Gaussian 09 GINC-KIMIK2077 CBGUSER 000141736 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.1699999999999 0 1 AuxInfo=1/0/N:17,18,15,16,9,5,10,6,3,4,13,14,7,8,11,12,1,2/E:(1,2)(3,4)(5,7)(6,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:30O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4s9;s1s7;s2s8;s11;s12s13;s13;s14;s15;s16s17;s3;s4;s5;s5;s6;s6;s9;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28673.inp" -scrdir="/scratch/" chk=000141736.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 000141736 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 12 13 13 14 15 15 16 16 17 17 18 11 12 5 7 9 19 6 8 10 20 6 21 22 23 24 8 11 12 10 25 26 13 14 14 15 16 17 27 18 28 18 29 30 1.2239 1.224 1.5556 1.5241 1.5268 1.0928 1.5555 1.524 1.527 1.0928 1.5642 1.0973 1.0971 1.0972 1.0973 1.3452 1.4713 1.4714 1.3482 1.0816 1.0815 1.4803 1.4802 1.401 1.3997 1.3997 1.3952 1.0867 1.3952 1.0867 1.3938 1.0863 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 9 6 6 6 8 8 10 3 3 3 6 6 21 4 4 4 5 5 23 3 3 8 4 4 7 3 3 10 4 4 9 1 1 7 2 2 8 11 11 14 12 12 13 13 13 17 14 14 18 15 15 18 16 16 17 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 9 19 9 19 19 8 10 20 10 20 20 6 21 22 21 22 22 5 23 24 23 24 24 8 11 11 7 12 12 10 25 25 9 26 26 7 13 13 8 14 14 14 15 15 13 16 16 17 27 27 18 28 28 18 29 29 17 30 30 105.5994 105.6003 112.1613 107.6842 113.5521 111.721 105.6023 105.594 112.1666 107.6973 113.5519 111.707 109.2385 110.6685 110.6704 109.6574 109.6041 106.9722 109.2303 110.676 110.6675 109.6076 109.6598 106.9702 114.0825 123.5069 122.4102 114.0875 123.4987 122.4133 113.9848 122.46 123.5363 113.967 122.4655 123.5495 121.6485 121.6892 116.6623 121.6473 121.6924 116.6603 120.9233 119.1926 119.8841 120.9303 119.1939 119.8758 119.959 121.3195 118.7215 119.9682 121.3194 118.7124 120.1609 119.9206 119.9185 120.152 119.9199 119.9282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 7 7 7 9 9 9 19 19 19 5 5 9 9 19 19 5 5 7 7 19 19 8 8 8 10 10 10 20 20 20 6 6 10 10 20 20 6 6 8 8 20 20 3 3 3 21 21 21 22 22 22 3 3 11 11 3 3 8 8 4 4 7 7 3 3 25 25 1 1 7 7 2 2 8 8 11 11 15 15 11 11 14 14 12 12 13 13 13 13 27 27 14 14 28 28 15 15 29 29 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 21 22 6 21 22 6 21 22 8 11 8 11 8 11 10 25 10 25 10 25 5 23 24 5 23 24 5 23 24 7 12 7 12 7 12 9 26 9 26 9 26 4 23 24 4 23 24 4 23 24 4 12 4 12 1 13 1 13 2 14 2 14 4 26 4 26 14 15 14 15 13 16 13 16 12 16 12 16 17 27 17 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 56.8967 -63.9308 177.6592 -57.0198 -177.8473 63.7428 -178.9317 60.2408 -58.1692 -60.026 119.7271 52.4362 -127.8107 176.6804 -3.5665 60.0791 -118.3925 -52.3825 129.1459 -177.7257 3.8028 -56.8935 -177.6586 63.931 57.0362 -63.7289 177.8607 178.93 58.1649 -60.2455 60.0447 -119.7018 -52.4174 127.8361 -176.6532 3.6004 -60.1229 118.3833 52.3448 -129.149 177.6876 -3.8062 -0.0046 121.4104 -121.4418 121.4375 -117.1475 0.0003 -121.4156 -0.0006 117.1472 -0.0089 179.7407 -179.765 -0.0154 0.0546 -179.881 179.7875 -0.148 -0.0194 179.9027 -179.7453 0.1769 0.0236 -178.4641 178.4764 -0.0113 -179.7894 0.1992 0.1461 -179.8653 179.7485 -0.2261 -0.1737 179.8518 0.0143 179.9886 -179.9743 0.0001 -179.9913 0.0131 -0.0026 -179.9981 179.9868 -0.0203 0.012 -179.9951 -0.007 -179.9982 179.9887 -0.0025 -0.0216 179.9956 179.9853 0.0025 0.0191 -179.9981 -179.9896 -0.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 8090 LenP2D= 27537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.48D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00396 0.01008 0.01034 0.01085 0.01092 0.01399 0.01533 0.01557 0.01659 0.01691 0.01818 0.01873 0.02013 0.02117 0.02122 0.02123 0.02156 0.02158 0.02164 0.03501 0.04378 0.04503 0.04685 0.04829 0.04931 0.05234 0.05355 0.06983 0.07674 0.07740 0.08155 0.09007 0.09231 0.11177 0.12410 0.14838 0.15952 0.15976 0.16000 0.16000 0.16021 0.16968 0.19624 0.19634 0.22000 0.22614 0.24435 0.24497 0.24974 0.24998 0.25000 0.25029 0.25473 0.25719 0.27122 0.28194 0.28625 0.29367 0.33282 0.33454 0.33982 0.33993 0.33998 0.34065 0.34422 0.34492 0.35046 0.35172 0.35192 0.35193 0.35253 0.35447 0.35813 0.35925 0.40682 0.41934 0.44814 0.46078 0.46218 0.46384 0.47294 0.53567 0.76611 0.93647 RFO step: Lambda=-3.14663151D-07. 1 2 0.00035214 0.00000014 0.00000070 0.00000069 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 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.40889 2.40889 3.00851 2.86584 2.89300 2.07856 3.00852 2.86583 2.89300 2.07856 2.94790 2.08700 2.08523 2.08523 2.08700 2.60483 2.79555 2.79555 2.56915 2.06698 2.06698 2.83732 2.83732 2.69758 2.67329 2.67329 2.66690 2.06870 2.66690 2.06870 2.67695 2.06956 2.06956 1.83424 1.84224 1.94862 1.88830 1.95135 1.98931 1.83423 1.84225 1.94863 1.88829 1.95135 1.98931 1.90675 1.90294 1.88759 1.94295 1.94010 1.88231 1.90676 1.88759 1.90294 1.94010 1.94294 1.88231 1.98881 2.15611 2.13797 1.98880 2.15611 2.13797 1.99138 2.10917 2.18221 1.99138 2.10917 2.18221 2.12098 2.12676 2.03545 2.12098 2.12676 2.03544 2.10947 2.08438 2.08933 2.10947 2.08438 2.08933 2.09869 2.06353 2.12097 2.09869 2.06353 2.12097 2.09516 2.09408 2.09394 2.09516 2.09408 2.09394 1.00092 -1.12596 3.11487 -0.99310 -3.11998 1.12085 3.11968 0.99280 -1.04955 -1.05477 2.06122 0.90685 -2.26035 3.11144 -0.05576 1.04797 -2.06394 -0.90829 2.26300 -3.09056 0.08072 -1.00093 -3.11488 1.12595 0.99309 -1.12086 3.11997 -3.11968 1.04955 -0.99280 1.05478 -2.06121 -0.90684 2.26035 -3.11143 0.05576 -1.04790 2.06395 0.90834 -2.26298 3.09061 -0.08072 0.00000 2.08172 -2.10257 2.10258 -2.09889 0.00000 -2.08172 0.00000 2.09889 -0.00001 3.11628 -3.11630 0.00000 0.00005 -3.13982 3.11390 -0.02597 -0.00008 3.13983 -3.11394 0.02598 -0.00004 -3.11045 3.11042 0.00001 -3.11434 0.02452 0.02551 -3.11880 3.11438 -0.02448 -0.02553 3.11880 0.00001 3.13886 -3.13885 0.00000 -3.13956 0.00156 -0.00066 3.14046 3.13955 -0.00156 0.00066 -3.14045 0.00066 -3.14089 -3.14044 0.00119 -0.00066 3.14090 3.14044 -0.00120 0.00000 -3.14156 3.14155 0.00000 0.00003 0.00003 0.00015 -0.00009 -0.00004 -0.00001 0.00015 -0.00009 -0.00004 -0.00001 -0.00006 0.00003 0.00002 0.00002 0.00003 0.00008 0.00007 0.00007 0.00010 0.00003 0.00003 0.00001 0.00001 0.00007 0.00004 0.00004 0.00004 0.00000 0.00004 0.00000 0.00008 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00012 0.00036 -0.00010 -0.00016 -0.00004 0.00036 -0.00010 -0.00017 -0.00004 -0.00032 -0.00005 -0.00004 -0.00004 -0.00005 0.00005 -0.00022 -0.00022 -0.00004 -0.00005 -0.00005 -0.00025 -0.00025 -0.00003 0.00000 0.00000 -0.00011 -0.00003 -0.00011 -0.00003 -0.00004 -0.00003 -0.00003 -0.00012 -0.00008 -0.00017 0.00011 0.00020 0.00003 -0.00012 -0.00008 -0.00017 0.00011 0.00020 0.00003 0.00002 -0.00016 -0.00014 0.00012 0.00013 0.00002 0.00002 -0.00014 -0.00016 0.00013 0.00012 0.00002 0.00001 0.00009 -0.00011 0.00001 0.00009 -0.00011 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00001 -0.00009 -0.00008 0.00019 -0.00009 -0.00009 0.00019 -0.00009 0.00008 0.00001 -0.00009 0.00008 0.00001 -0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00004 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00005 -0.00001 0.00013 0.00000 -0.00006 0.00009 0.00012 0.00006 0.00020 -0.00005 -0.00029 -0.00015 -0.00039 0.00012 -0.00013 0.00001 0.00006 0.00014 0.00018 -0.00024 -0.00019 -0.00005 -0.00013 0.00001 0.00000 -0.00009 0.00006 -0.00012 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-0.00003 0.00030 0.00000 -0.00013 0.00021 0.00013 -0.00001 0.00033 -0.00018 -0.00080 -0.00035 -0.00097 0.00028 -0.00033 -0.00005 -0.00006 0.00029 0.00027 -0.00050 -0.00052 -0.00013 -0.00032 0.00001 -0.00003 -0.00022 0.00011 -0.00016 -0.00036 -0.00002 0.00014 0.00077 0.00032 0.00095 -0.00032 0.00031 -0.00006 0.00005 -0.00040 -0.00028 0.00040 0.00052 0.00003 -0.00017 0.00025 -0.00019 -0.00040 0.00003 0.00022 0.00002 0.00044 0.00004 -0.00058 0.00065 0.00002 0.00063 0.00001 -0.00004 -0.00065 -0.00053 -0.00008 0.00015 0.00060 0.00008 -0.00005 0.00010 -0.00002 0.00003 -0.00003 0.00064 0.00058 -0.00014 -0.00010 -0.00059 -0.00055 -0.00003 -0.00006 0.00003 -0.00001 0.00001 -0.00002 -0.00004 -0.00008 0.00002 0.00004 0.00005 0.00007 0.00004 0.00006 0.00008 0.00010 -0.00005 -0.00007 -0.00007 -0.00009 0.00000 0.00002 -0.00001 0.00000 2.40903 2.40902 3.00934 2.86546 2.89277 2.07852 3.00934 2.86547 2.89277 2.07852 2.94745 2.08706 2.08526 2.08526 2.08706 2.60504 2.79563 2.79563 2.56930 2.06704 2.06704 2.83720 2.83720 2.69769 2.67337 2.67337 2.66695 2.06868 2.66695 2.06868 2.67711 2.06961 2.06961 1.83389 1.84214 1.94825 1.88855 1.95173 1.98945 1.83389 1.84214 1.94825 1.88855 1.95173 1.98945 1.90678 1.90262 1.88726 1.94320 1.94042 1.88233 1.90678 1.88726 1.90262 1.94041 1.94321 1.88233 1.98887 2.15615 2.13786 1.98887 2.15615 2.13786 1.99144 2.10934 2.18198 1.99144 2.10934 2.18198 2.12084 2.12675 2.03560 2.12084 2.12675 2.03560 2.10942 2.08441 2.08935 2.10942 2.08441 2.08935 2.09866 2.06371 2.12081 2.09866 2.06371 2.12081 2.09517 2.09415 2.09387 2.09517 2.09415 2.09386 1.00102 -1.12600 3.11517 -0.99310 -3.12011 1.12106 3.11981 0.99280 -1.04922 -1.05495 2.06042 0.90649 -2.26132 3.11172 -0.05609 1.04792 -2.06400 -0.90800 2.26327 -3.09106 0.08021 -1.00105 -3.11520 1.12596 0.99306 -1.12109 3.12008 -3.11985 1.04919 -0.99283 1.05492 -2.06044 -0.90652 2.26130 -3.11176 0.05607 -1.04797 2.06400 0.90795 -2.26327 3.09101 -0.08020 0.00003 2.08155 -2.10232 2.10238 -2.09928 0.00003 -2.08150 0.00002 2.09933 0.00003 3.11570 -3.11565 0.00002 0.00068 -3.13980 3.11386 -0.02662 -0.00061 3.13975 -3.11379 0.02658 0.00004 -3.11050 3.11053 -0.00001 -3.11432 0.02449 0.02616 -3.11822 3.11424 -0.02458 -0.02612 3.11825 -0.00002 3.13879 -3.13882 -0.00001 -3.13954 0.00154 -0.00070 3.14038 3.13957 -0.00152 0.00071 -3.14038 0.00070 -3.14084 -3.14036 0.00129 -0.00071 3.14083 3.14036 -0.00128 0.00000 -3.14154 3.14154 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000028 0.001676 0.000352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.178624e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 12 13 13 14 15 15 16 16 17 17 18 11 12 5 7 9 19 6 8 10 20 6 21 22 23 24 8 11 12 10 25 26 13 14 14 15 16 17 27 18 28 18 29 30 1.2747 1.2747 1.592 1.5165 1.5309 1.0999 1.592 1.5165 1.5309 1.0999 1.56 1.1044 1.1035 1.1035 1.1044 1.3784 1.4793 1.4793 1.3595 1.0938 1.0938 1.5014 1.5014 1.4275 1.4146 1.4146 1.4113 1.0947 1.4113 1.0947 1.4166 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 5 5 5 7 7 9 6 6 6 8 8 10 3 3 3 6 6 21 4 4 4 5 5 23 3 3 8 4 4 7 3 3 10 4 4 9 1 1 7 2 2 8 11 11 14 12 12 13 13 13 17 14 14 18 15 15 18 16 16 17 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 9 19 9 19 19 8 10 20 10 20 20 6 21 22 21 22 22 5 23 24 23 24 24 8 11 11 7 12 12 10 25 25 9 26 26 7 13 13 8 14 14 14 15 15 13 16 16 17 27 27 18 28 28 18 29 29 17 30 30 105.0942 105.5524 111.648 108.1915 111.8044 113.9788 105.0938 105.5532 111.648 108.1911 111.8043 113.9789 109.2489 109.0306 108.151 111.3226 111.1594 107.8482 109.2491 108.151 109.0306 111.1594 111.3225 107.8482 113.9504 123.5359 122.4967 113.95 123.5362 122.4968 114.0978 120.8464 125.0316 114.0979 120.8463 125.0315 121.5232 121.8543 116.6224 121.5233 121.8543 116.6224 120.8639 119.426 119.7099 120.8638 119.426 119.71 120.2462 118.2314 121.5224 120.2461 118.2314 121.5224 120.0439 119.982 119.9742 120.0439 119.982 119.9741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 7 7 7 9 9 9 19 19 19 5 5 9 9 19 19 5 5 7 7 19 19 8 8 8 10 10 10 20 20 20 6 6 10 10 20 20 6 6 8 8 20 20 3 3 3 21 21 21 22 22 22 3 3 11 11 3 3 8 8 4 4 7 7 3 3 25 25 1 1 7 7 2 2 8 8 11 11 15 15 11 11 14 14 12 12 13 13 13 13 27 27 14 14 28 28 15 15 29 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 21 22 6 21 22 6 21 22 8 11 8 11 8 11 10 25 10 25 10 25 5 23 24 5 23 24 5 23 24 7 12 7 12 7 12 9 26 9 26 9 26 4 23 24 4 23 24 4 23 24 4 12 4 12 1 13 1 13 2 14 2 14 4 26 4 26 14 15 14 15 13 16 13 16 12 16 12 16 17 27 17 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 57.3484 -64.5129 178.4689 -56.9006 -178.7619 64.2199 178.7446 56.8833 -60.1349 -60.4337 118.0992 51.9584 -129.5087 178.2725 -3.1947 60.0441 -118.2549 -52.0409 129.6601 -177.0759 4.6251 -57.3489 -178.4694 64.5124 56.8998 -64.2207 178.7611 -178.7447 60.1347 -56.8835 60.4344 -118.0989 -51.9583 129.5084 -178.272 3.1947 -60.0405 118.2558 52.0443 -129.6595 177.0789 -4.6249 0.0001 119.274 -120.4684 120.4687 -120.2574 0.0001 -119.2737 0.0003 120.2578 -0.0006 178.5498 -178.5507 -0.0002 0.0028 -179.8982 178.4131 -1.4879 -0.0048 179.8991 -178.4155 1.4884 -0.0023 -178.2159 178.2142 0.0006 -178.4388 1.405 1.4619 -178.6943 178.441 -1.4024 -1.4626 178.6941 0.0004 179.8433 -179.8429 0.0 -179.8833 0.0894 -0.0377 179.935 179.8828 -0.0895 0.0376 -179.9347 0.0379 -179.96 -179.9338 0.0683 -0.0376 179.9601 179.9337 -0.0685 -0.0002 -179.998 179.9977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:17,18,15,16,9,5,10,6,3,4,13,14,7,8,11,12,1,2/E:(1,2)(3,4)(5,7)(6,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:30O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4s9;s1s7;s2s8;s11;s12s13;s13;s14;s15;s16s17;s3;s4;s5;s5;s6;s6;s9;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.370200 0.000000 2.963729 4.763161 0.000000 4.763079 2.963606 2.589100 0.000000 4.025393 4.959650 1.555590 2.543441 0.000000 4.960251 4.024711 2.543639 1.555504 1.564200 0.000000 2.356389 3.574549 1.524072 2.409490 2.453106 2.849987 0.000000 3.574395 2.356511 2.409464 1.524023 2.849748 2.453046 1.345200 0.000000 4.119659 4.920869 1.526787 2.412834 2.455271 2.852620 2.463246 2.807357 0.000000 4.920735 4.120289 2.412922 1.526967 2.852516 2.455244 2.807604 2.463557 1.348200 0.000000 1.223915 4.146435 2.638829 3.811766 3.627788 4.211011 1.471335 2.469017 3.694554 4.194272 0.000000 4.146334 1.224017 3.811832 2.638733 4.210683 3.627514 2.469102 1.471390 4.194171 3.695001 2.922500 0.000000 2.364890 3.621686 3.948335 4.383568 4.769393 4.993876 2.512126 2.862715 4.830180 5.022169 1.480294 2.507070 0.000000 3.621615 2.364889 4.383609 3.948125 4.993699 4.769257 2.862721 2.512028 5.021842 4.830402 2.507105 1.480156 1.401000 0.000000 2.811722 4.787401 5.118049 5.781978 5.977461 6.332706 3.795503 4.262186 6.059034 6.362733 2.484261 3.787005 1.399684 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13246 0.85919 0.97445 0.84737 1.35973 1.08768 0.94756 0.41650 0.18755 0.33530 1.13246 0.85919 0.97446 0.84742 1.35973 1.08761 0.94755 0.41653 0.18761 0.33533 1.17425 0.81400 0.72064 0.67570 0.84929 0.94862 0.85590 0.07996 0.25244 0.04360 1.17425 0.81400 0.72063 0.67571 0.84929 0.94860 0.85589 0.07995 0.25244 0.04365 1.17432 0.81420 0.72722 0.61870 0.91974 0.85917 0.87278 0.23459 0.09900 0.14133 1.17432 0.81420 0.72722 0.61867 0.91973 0.85920 0.87277 0.23462 0.09905 0.14127 1.17438 0.81354 0.75526 0.45708 0.90521 0.94252 0.74848 -0.04423 -0.26566 0.20546 1.17438 0.81354 0.75526 0.45709 0.90521 0.94252 0.74848 -0.04423 -0.26570 0.20545 1.17443 0.81409 0.75323 0.49492 0.81316 0.93075 0.84822 0.20225 0.04206 0.13644 1.17443 0.81409 0.75323 0.49494 0.81318 0.93072 0.84820 0.20227 0.04205 0.13657 1.17446 0.81356 0.78745 0.34570 0.95293 0.88074 0.70279 0.31930 0.11881 0.18037 1.17446 0.81356 0.78745 0.34568 0.95293 0.88071 0.70278 0.31922 0.11878 0.18040 1.17429 0.81368 0.75483 0.45009 0.92552 0.93012 0.78287 -0.04286 -0.27052 0.22154 1.17429 0.81368 0.75484 0.44998 0.92554 0.93013 0.78291 -0.04293 -0.27053 0.22155 1.17435 0.81394 0.75568 0.54670 0.92338 0.97295 0.73277 0.03313 0.21093 0.21316 1.17435 0.81394 0.75568 0.54668 0.92340 0.97296 0.73274 0.03308 0.21095 0.21316 1.17439 0.81407 0.75748 0.52625 0.94907 0.93170 0.74168 0.11759 -0.01474 0.23490 1.17439 0.81407 0.75749 0.52620 0.94910 0.93171 0.74171 0.11763 -0.01469 0.23490 0.51705 0.19917 0.51703 0.19922 0.51867 0.24149 0.51833 0.23850 0.51833 0.23850 0.51867 0.24147 0.51886 0.23338 0.51889 0.23329 0.51455 0.19441 0.51456 0.19442 0.51951 0.23626 0.51956 0.23613 0.0129 -0.0003 0.4370 0.4372 -80.9761 -114.5503 -102.4432 0.0008 0.1327 -0.0041 18.3471 -15.2271 -3.1200 0.0008 0.1327 -0.0041 68.4157 -0.0090 -4.8732 5.0339 0.0066 -5.2597 -11.7017 0.0011 -4.4617 -0.0022 -3440.3342 -1386.8675 -372.1742 0.0138 29.6021 0.0195 -0.0266 23.5292 0.0018 -749.6870 -713.5308 -263.3932 -0.0234 14.9649 -0.0059 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 0 224.1699999999999 AuxInfo=1/0/N:17,18,15,16,9,5,10,6,3,4,13,14,7,8,11,12,1,2/E:(1,2)(3,4)(5,7)(6,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:30O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4s9;s1s7;s2s8;s11;s12s13;s13;s14;s15;s16s17;s3;s4;s5;s5;s6;s6;s9;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.516368 0.000000 2.988924 4.830074 0.000000 4.830066 2.988931 2.609668 0.000000 4.051772 5.002230 1.592034 2.570131 0.000000 5.002213 4.051786 2.570124 1.592039 1.559959 0.000000 2.405266 3.659122 1.516535 2.428389 2.468175 2.870913 0.000000 3.659120 2.405267 2.428395 1.516533 2.870918 2.468171 1.378418 0.000000 4.173146 4.991482 1.530911 2.427268 2.487009 2.882019 2.468440 2.822630 0.000000 4.991465 4.173134 2.427268 1.530910 2.882035 2.487026 2.822611 2.468431 1.359538 0.000000 1.274731 4.242334 2.639543 3.835702 3.636248 4.225186 1.479341 2.505905 3.718014 4.225940 0.000000 4.242333 1.274731 3.835707 2.639545 4.225189 3.636244 2.505906 1.479341 4.225965 3.718006 2.967977 0.000000 2.428883 3.711344 3.966486 4.411156 4.791225 5.018232 2.536418 2.898465 4.866737 5.062180 1.501443 2.547766 0.000000 3.711344 2.428883 4.411159 3.966487 5.018236 4.791224 2.898466 2.536418 5.062203 4.866720 2.547766 1.501444 1.427497 0.000000 2.873236 4.885207 5.152033 5.824780 6.015531 6.371878 3.834227 4.312983 6.110829 6.417873 2.518450 3.839417 1.414642 2.457768 0.000000 4.885207 2.873235 5.824783 5.152035 6.371882 6.015530 4.312984 3.834227 6.417897 6.110814 3.839418 2.518450 2.457769 1.414642 2.829717 0.000000 4.283766 5.115177 6.400354 6.682914 7.179338 7.331622 4.986593 5.178682 7.268915 7.400183 3.818764 4.334437 2.450337 2.833076 1.411264 2.449529 0.000000 5.115177 4.283766 6.682915 6.400355 7.331623 7.179336 5.178682 4.986592 7.400206 7.268896 4.334436 3.818764 2.833076 2.450337 2.449529 1.411264 1.416582 0.000000 2.596055 5.766927 1.099926 3.708753 2.244192 3.540524 2.179195 3.372705 2.218600 3.384916 2.751250 4.672991 4.233433 4.978367 5.204907 6.379177 6.554743 7.055094 0.000000 5.766920 2.596061 3.708753 1.099926 3.540530 2.244196 3.372699 2.179193 3.384917 2.218600 4.672987 2.751252 4.978365 4.233435 6.379175 5.204910 7.055095 6.554745 4.807129 0.000000 3.825634 5.260368 2.213795 3.326842 1.104395 2.214962 2.725256 3.268697 3.453410 3.890872 3.534292 4.416431 4.629101 4.980153 5.722030 6.279218 6.878947 7.118107 2.555123 4.229481 0.000000 4.789259 5.994737 2.201524 3.316113 1.103454 2.212187 3.427100 3.872127 2.726606 3.261651 4.561287 5.272532 5.814071 6.096510 7.000191 7.461309 8.211846 8.412651 2.561229 4.229453 1.784466 0.000000 5.994723 4.789271 3.316109 2.201528 2.212186 1.103454 3.872123 3.427098 3.261633 2.726634 5.272530 4.561284 6.096507 5.814070 7.461306 7.000191 8.412650 8.211845 4.229449 2.561233 2.958576 2.356574 0.000000 5.260345 3.825649 3.326832 2.213798 2.214960 1.104395 3.268689 2.725246 3.890858 3.453422 4.416427 3.534279 4.980146 4.629095 6.279212 5.722024 7.118102 6.878940 4.229472 2.555128 2.363116 2.958577 1.784466 0.000000 4.624829 5.984641 2.292872 3.475957 3.307755 3.875690 3.356313 3.856142 1.093801 2.179903 4.402156 5.209720 5.620089 5.942958 6.758721 7.285664 7.960654 8.190043 2.540818 4.362082 4.244436 3.262227 4.099421 4.918886 0.000000 5.984621 4.624809 3.475957 2.292870 3.875709 3.307776 3.856120 3.356301 2.179902 1.093801 5.209688 4.402143 5.942928 5.620064 7.285631 6.758697 8.190011 7.960625 4.362081 2.540818 4.918904 4.099445 3.262265 4.244454 2.615282 0.000000 2.523928 5.835544 5.262291 6.386554 6.200159 6.802239 4.156354 4.918610 6.309974 6.829219 2.692108 4.705523 2.159791 3.439252 1.094708 3.924162 2.192150 3.451738 5.083004 7.068313 5.843569 7.094229 7.883800 6.782794 6.837463 7.737896 0.000000 5.835543 2.523927 6.386558 5.262295 6.802242 6.200158 4.918611 4.156354 6.829245 6.309963 4.705523 2.692108 3.439251 2.159791 3.924162 1.094707 3.451738 2.192150 7.068315 5.083009 6.782799 7.883803 7.094229 5.843562 7.737931 6.837444 5.018402 0.000000 4.944034 6.188252 7.321337 7.755938 8.127545 8.365037 5.962178 6.245687 8.226682 8.431583 4.693405 5.429578 3.441911 3.928236 2.176183 3.441058 1.095163 2.180886 7.370344 8.148140 7.768511 9.135854 9.454148 8.141450 8.862447 9.225459 2.530943 4.359625 0.000000 6.188251 4.944033 7.755939 7.321338 8.365038 8.127543 6.245688 5.962177 8.431607 8.226664 5.429577 4.693405 3.928236 3.441911 3.441058 2.176183 2.180886 1.095163 8.148139 7.370348 8.141454 9.454149 9.135853 7.768505 9.225494 8.862420 4.359624 2.530943 2.510890 0.000000 0.8751646 0.3377672 0.2681234 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 8074 LenP2D= 27419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.57D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -766.037468254015 -766.127536861191 -0.090068607176 -766.222956377773 -0.095419516581 -765.671083221293 0.551873156480 -766.267217710147 -0.596134488854 -766.314903725314 -0.047686015166 -766.317079210409 -0.002175485095 -766.317176109548 -0.000096899139 -766.317190634093 -0.000014524545 -766.317192587059 -0.000001952966 -766.316992936124 0.000199650935 -766.316992980115 -0.000000043991 -766.316992546754 0.000000433361 -766.316993497306 -0.000000950552 -766.316993513582 -0.000000016276 -766.316993514353 -0.000000000771 -766.316993514621 -0.000000000268 -766.316993514594 0.000000000027 -766.316993514640 -0.000000000046 -766.316993515 19 7.635293711767e+02 -4.284686628069e+03 1.505039662745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.05905984e-03 -1.05377898e-04 1.71944525e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001869047 -0.070897550 0.000229022 -0.001873366 0.070735026 0.000240029 0.002485402 -0.003364419 -0.009661663 0.002399668 0.003422764 -0.009745921 -0.003996215 0.008346511 0.010053389 -0.003999786 -0.008351384 0.010080876 -0.009759816 -0.025058953 -0.000354162 -0.009738537 0.025096177 -0.000392761 0.001937182 -0.002877195 0.001825885 0.002117032 0.002839707 0.001940722 -0.004535080 0.050291791 0.000431523 -0.004611689 -0.050150518 0.000412260 0.001224637 -0.007419079 -0.000198717 0.001322853 0.007382740 -0.000171537 0.005591231 -0.008534612 -0.000010070 0.005599179 0.008586660 -0.000033507 0.008303111 -0.008624778 0.000071689 0.008185232 0.008559224 0.000117085 0.004035211 -0.004863748 0.001761619 0.004041661 0.004839943 0.001779700 0.003463433 -0.003669735 0.002743840 -0.003294364 -0.003734104 -0.002456351 -0.003279492 0.003723621 -0.002463253 0.003460579 0.003663709 0.002743472 -0.003250818 -0.007256476 -0.004421279 -0.003279887 0.007279714 -0.004460138 -0.005625908 -0.005113259 -0.000052404 -0.005635837 0.005117140 -0.000058888 0.005253986 -0.003289946 0.000026866 0.005329445 0.003321030 0.000022673 0.070897550 0.014290568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -766.330181433287 -766.330681757743 -0.000500324456 -766.330545273756 0.000136483987 -766.330698483958 -0.000153210201 -766.330704759571 -0.000006275614 -766.330475382889 0.000229376682 -766.330475859296 -0.000000476407 -766.330475677164 0.000000182132 -766.330475939762 -0.000000262598 -766.330475944429 -0.000000004667 -766.330475947772 -0.000000003343 -766.330475947914 -0.000000000142 -766.330475947900 0.000000000013 -766.330475948 13 7.624908895602e+02 -4.255492041660e+03 1.491066906797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13256 0.85912 0.97833 0.86747 1.35409 1.05370 0.94702 0.42802 0.21002 0.34860 1.13256 0.85912 0.97833 0.86747 1.35409 1.05370 0.94702 0.42802 0.21002 0.34860 1.17428 0.81400 0.71964 0.69163 0.84789 0.94505 0.84586 0.08299 0.25206 0.05214 1.17428 0.81400 0.71964 0.69163 0.84789 0.94505 0.84586 0.08299 0.25204 0.05216 1.17436 0.81421 0.72725 0.62979 0.91467 0.85853 0.86007 0.22450 0.09879 0.14383 1.17436 0.81421 0.72725 0.62979 0.91467 0.85855 0.86005 0.22450 0.09882 0.14380 1.17442 0.81359 0.75526 0.46691 0.90344 0.92897 0.74271 -0.06408 -0.24768 0.20928 1.17442 0.81359 0.75526 0.46691 0.90344 0.92897 0.74271 -0.06408 -0.24767 0.20927 1.17446 0.81411 0.75284 0.50543 0.81205 0.92491 0.84209 0.20200 0.03742 0.13780 1.17446 0.81411 0.75284 0.50543 0.81205 0.92489 0.84212 0.20200 0.03738 0.13784 1.17455 0.81362 0.78354 0.40272 0.93913 0.86239 0.68969 0.31234 0.09931 0.19341 1.17455 0.81362 0.78354 0.40272 0.93913 0.86240 0.68969 0.31233 0.09931 0.19341 1.17435 0.81373 0.75209 0.48487 0.91474 0.91542 0.77714 -0.05051 -0.28540 0.22599 1.17435 0.81373 0.75209 0.48487 0.91474 0.91542 0.77714 -0.05051 -0.28540 0.22599 1.17439 0.81397 0.75549 0.56386 0.91392 0.96770 0.72740 0.03774 0.20636 0.21601 1.17439 0.81397 0.75549 0.56386 0.91392 0.96770 0.72740 0.03774 0.20636 0.21600 1.17443 0.81411 0.75708 0.54133 0.94118 0.92078 0.73750 0.11625 -0.01207 0.23890 1.17443 0.81411 0.75708 0.54133 0.94118 0.92078 0.73750 0.11625 -0.01206 0.23890 0.51333 0.20275 0.51333 0.20275 0.51504 0.24560 0.51514 0.24662 0.51514 0.24662 0.51504 0.24560 0.51332 0.24283 0.51332 0.24283 0.51020 0.19943 0.51020 0.19943 0.51493 0.24499 0.51493 0.24499 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.178935 -0.178935 -0.425549 -0.425547 -0.445991 -0.445990 0.317186 0.317183 -0.203101 -0.203103 -0.270688 -0.270687 0.277577 0.277577 -0.376834 -0.376834 -0.229480 -0.229479 0.283926 0.283925 0.239363 0.238240 0.238240 0.239361 0.243841 0.243840 0.290366 0.290366 0.240082 0.240081 0.00000 -4.83129081e-02 2.36714667e-05 1.56360183e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1228 0.0001 0.3974 0.4160 -80.1848 -115.6544 -103.2603 0.0002 0.1010 0.0024 19.5150 -15.9545 -3.5605 0.0002 0.1010 0.0024 70.1360 -0.0138 -4.7377 3.7484 -0.0036 -5.8040 -12.0768 -0.0021 -5.3089 -0.0027 -3468.4649 -1450.7246 -380.6699 0.0016 29.1502 0.0018 0.1164 20.4297 0.0793 -762.0050 -728.0329 -272.2721 0.0068 13.2105 -0.0046 0 -766.3304759 7.175E-9 6.961E-5 14.5089156,-11.8617947,-2.6471209,0.0001849,0.0750634,0.001775 C01 [X(C16H12O2)] -0.0483129 0.0000237 0.1563602 @ -0.000013727 -0.000030440 -0.000024932 -0.000014119 0.000029864 -0.000022552 0.000166939 -0.000035455 -0.000216547 0.000168389 0.000035831 -0.000214905 -0.000064903 0.000182681 0.000137300 -0.000064907 -0.000182067 0.000137132 -0.000156035 -0.000076540 -0.000014497 -0.000155986 0.000075498 -0.000014204 0.000028717 -0.000128943 0.000072359 0.000022670 0.000128643 0.000075241 0.000073034 -0.000003773 0.000085362 0.000073847 0.000004187 0.000078294 -0.000017023 -0.000019741 -0.000023867 -0.000017618 0.000019682 -0.000021769 -0.000052593 -0.000044081 -0.000003648 -0.000052641 0.000043938 -0.000003005 0.000023017 -0.000070880 0.000002481 0.000023387 0.000070885 0.000001761 -0.000031123 0.000006096 0.000024066 -0.000031418 -0.000005867 0.000024130 0.000020059 -0.000029105 0.000007087 -0.000006263 -0.000030746 -0.000011436 -0.000006180 0.000030696 -0.000011841 0.000020345 0.000029482 0.000007003 -0.000022755 0.000012808 -0.000034859 -0.000022930 -0.000012844 -0.000034656 0.000032373 0.000000952 0.000002401 0.000032423 -0.000000843 0.000002411 0.000022486 -0.000003793 -0.000002105 0.000022535 0.000003874 -0.000002207 224.1699999999999 AuxInfo=1/0/N:17,18,15,16,9,5,10,6,3,4,13,14,7,8,11,12,1,2/E:(1,2)(3,4)(5,7)(6,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:30O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4s9;s1s7;s2s8;s11;s12s13;s13;s14;s15;s16s17;s3;s4;s5;s5;s6;s6;s9;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000141736 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:17,18,15,16,9,5,10,6,3,4,13,14,7,8,11,12,1,2/E:(1,2)(3,4)(5,7)(6,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:30O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4s9;s1s7;s2s8;s11;s12s13;s13;s14;s15;s16s17;s3;s4;s5;s5;s6;s6;s9;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1403.inp" -scrdir="/scratch/" chk=000141736-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 000141736 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000196 0.000067 0.001925 0.000614 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.562566e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1235.6037362613 204 480 204 62 62 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 30 30 30 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 0 224.1699999999999 AuxInfo=1/0/N:17,18,15,16,9,5,10,6,3,4,13,14,7,8,11,12,1,2/E:(1,2)(3,4)(5,7)(6,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:30O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4s9;s1s7;s2s8;s11;s12s13;s13;s14;s15;s16s17;s3;s4;s5;s5;s6;s6;s9;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.516368 0.000000 2.988925 4.830074 0.000000 4.830067 2.988931 2.609668 0.000000 4.051772 5.002230 1.592034 2.570132 0.000000 5.002214 4.051785 2.570124 1.592039 1.559960 0.000000 2.405266 3.659122 1.516534 2.428390 2.468175 2.870913 0.000000 3.659120 2.405267 2.428395 1.516534 2.870918 2.468171 1.378418 0.000000 4.173146 4.991482 1.530910 2.427268 2.487009 2.882019 2.468440 2.822630 0.000000 4.991465 4.173134 2.427268 1.530910 2.882036 2.487026 2.822611 2.468431 1.359538 0.000000 1.274731 4.242334 2.639543 3.835702 3.636248 4.225186 1.479341 2.505905 3.718014 4.225941 0.000000 4.242333 1.274730 3.835706 2.639545 4.225189 3.636244 2.505906 1.479341 4.225965 3.718006 2.967977 0.000000 2.428883 3.711343 3.966487 4.411157 4.791226 5.018232 2.536418 2.898465 4.866737 5.062181 1.501443 2.547766 0.000000 3.711344 2.428882 4.411159 3.966487 5.018236 4.791224 2.898466 2.536417 5.062202 4.866720 2.547766 1.501444 1.427497 0.000000 2.873236 4.885207 5.152033 5.824781 6.015531 6.371878 3.834227 4.312983 6.110830 6.417873 2.518450 3.839419 1.414643 2.457769 0.000000 4.885207 2.873236 5.824783 5.152036 6.371882 6.015531 4.312985 3.834227 6.417897 6.110814 3.839418 2.518451 2.457768 1.414643 2.829718 0.000000 4.283766 5.115177 6.400355 6.682915 7.179338 7.331622 4.986593 5.178682 7.268915 7.400184 3.818764 4.334437 2.450337 2.833076 1.411265 2.449529 0.000000 5.115177 4.283766 6.682915 6.400355 7.331624 7.179336 5.178682 4.986592 7.400206 7.268896 4.334436 3.818764 2.833075 2.450337 2.449530 1.411264 1.416582 0.000000 2.596056 5.766927 1.099926 3.708753 2.244191 3.540524 2.179195 3.372705 2.218600 3.384916 2.751250 4.672991 4.233434 4.978367 5.204907 6.379177 6.554743 7.055095 0.000000 5.766920 2.596062 3.708752 1.099925 3.540530 2.244196 3.372699 2.179192 3.384916 2.218600 4.672986 2.751251 4.978364 4.233434 6.379176 5.204910 7.055095 6.554745 4.807128 0.000000 3.825635 5.260367 2.213795 3.326841 1.104395 2.214961 2.725256 3.268696 3.453410 3.890872 3.534292 4.416430 4.629102 4.980153 5.722030 6.279219 6.878947 7.118107 2.555123 4.229480 0.000000 4.789259 5.994737 2.201524 3.316113 1.103454 2.212187 3.427100 3.872127 2.726606 3.261652 4.561287 5.272532 5.814071 6.096510 7.000192 7.461310 8.211847 8.412652 2.561229 4.229452 1.784466 0.000000 5.994723 4.789271 3.316109 2.201528 2.212187 1.103454 3.872123 3.427098 3.261632 2.726634 5.272530 4.561283 6.096507 5.814070 7.461307 7.000191 8.412650 8.211845 4.229450 2.561232 2.958576 2.356574 0.000000 5.260345 3.825649 3.326831 2.213798 2.214960 1.104393 3.268689 2.725246 3.890857 3.453422 4.416427 3.534279 4.980146 4.629095 6.279212 5.722025 7.118103 6.878941 4.229471 2.555127 2.363115 2.958577 1.784465 0.000000 4.624830 5.984642 2.292871 3.475957 3.307754 3.875690 3.356313 3.856142 1.093801 2.179903 4.402156 5.209720 5.620089 5.942958 6.758722 7.285664 7.960654 8.190044 2.540818 4.362082 4.244436 3.262226 4.099421 4.918885 0.000000 5.984621 4.624809 3.475956 2.292870 3.875709 3.307776 3.856120 3.356301 2.179902 1.093801 5.209689 4.402143 5.942928 5.620064 7.285631 6.758697 8.190011 7.960626 4.362081 2.540818 4.918903 4.099445 3.262264 4.244453 2.615282 0.000000 2.523928 5.835543 5.262291 6.386554 6.200158 6.802238 4.156353 4.918610 6.309974 6.829219 2.692108 4.705524 2.159791 3.439252 1.094707 3.924162 2.192150 3.451739 5.083004 7.068312 5.843569 7.094229 7.883800 6.782794 6.837463 7.737896 0.000000 5.835543 2.523927 6.386558 5.262295 6.802242 6.200159 4.918611 4.156354 6.829245 6.309963 4.705523 2.692109 3.439251 2.159791 3.924162 1.094707 3.451738 2.192149 7.068315 5.083009 6.782799 7.883803 7.094229 5.843563 7.737932 6.837444 5.018402 0.000000 4.944033 6.188251 7.321337 7.755938 8.127544 8.365037 5.962177 6.245687 8.226681 8.431583 4.693404 5.429578 3.441911 3.928236 2.176182 3.441058 1.095163 2.180886 7.370344 8.148139 7.768511 9.135854 9.454148 8.141450 8.862447 9.225459 2.530942 4.359624 0.000000 6.188251 4.944032 7.755938 7.321338 8.365038 8.127543 6.245687 5.962176 8.431607 8.226663 5.429576 4.693405 3.928235 3.441911 3.441058 2.176182 2.180885 1.095163 8.148138 7.370347 8.141454 9.454149 9.135853 7.768505 9.225493 8.862419 4.359624 2.530942 2.510890 0.000000 C16H12O2 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 0 224.1699999999999 AuxInfo=1/0/N:17,18,15,16,9,5,10,6,3,4,13,14,7,8,11,12,1,2/E:(1,2)(3,4)(5,7)(6,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:30O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4s9;s1s7;s2s8;s11;s12s13;s13;s14;s15;s16s17;s3;s4;s5;s5;s6;s6;s9;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8751646 0.3377672 0.2681234 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= 8778 NPrTT= 45564 LenC2= 8074 LenP2D= 27419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.57D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -766.059121296607 -766.138637228201 -0.079515931594 -766.216106558490 -0.077469330289 -765.750980144220 0.465126414270 -766.294354976372 -0.543374832152 -766.330307410724 -0.035952434352 -766.330684251798 -0.000376841073 -766.330702535208 -0.000018283411 -766.330709173942 -0.000006638734 -766.330474823210 0.000234350731 -766.330475143942 -0.000000320731 -766.330475008100 0.000000135841 -766.330475332766 -0.000000324666 -766.330475401884 -0.000000069118 -766.330475408792 -0.000000006908 -766.330475409133 -0.000000000342 -766.330475409282 -0.000000000148 -766.330475409274 0.000000000008 -766.330475409 18 7.624908945158e+02 -4.255491975072e+03 1.491066868886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940923. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.47D-15 1.08D-09 XBig12= 9.56D+02 2.46D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.47D-15 1.08D-09 XBig12= 5.57D+02 4.21D+00. 90 vectors produced by pass 2 Test12= 9.47D-15 1.08D-09 XBig12= 2.03D+00 1.74D-01. 90 vectors produced by pass 3 Test12= 9.47D-15 1.08D-09 XBig12= 1.61D-03 5.09D-03. 71 vectors produced by pass 4 Test12= 9.47D-15 1.08D-09 XBig12= 2.11D-07 3.82D-05. 9 vectors produced by pass 5 Test12= 9.47D-15 1.08D-09 XBig12= 2.16D-11 3.70D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.08D-09 XBig12= 4.89D-15 7.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 442 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.731 0.000 189.538 3.347 0.000 95.897 385.392 0.001 598.785 9.077 -0.001 154.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2159.700S 2017-07-14T17:36:38.000+02:00 -18.76713 -18.76713 -10.00086 -10.00084 -9.93723 -9.93696 -9.93587 -9.93545 -9.93004 -9.92974 -9.92611 -9.92609 -9.92431 -9.92429 -9.91093 -9.91087 -9.90912 -9.90861 -0.95811 -0.95627 -0.81972 -0.80240 -0.74018 -0.70338 -0.69776 -0.69362 -0.67982 -0.62303 -0.59812 -0.56945 -0.55070 -0.54023 -0.52451 -0.49722 -0.48667 -0.44652 -0.43765 -0.43502 -0.42535 -0.41430 -0.40213 -0.39731 -0.37863 -0.37792 -0.37694 -0.36827 -0.35995 -0.35549 -0.35010 -0.34939 -0.33410 -0.32867 -0.31945 -0.30323 -0.29129 -0.28052 -0.25354 -0.24692 -0.24424 -0.22323 -0.22153 -0.21378 -0.14802 -0.07837 -0.05828 -0.02897 -0.00822 0.03411 0.07924 0.09370 0.09607 0.10492 0.11660 0.11801 0.12061 0.12336 0.12780 0.13034 0.13684 0.13951 0.15359 0.15492 0.17660 0.17974 0.18331 0.19265 0.20405 0.21444 0.21524 0.23081 0.23486 0.24279 0.24707 0.25637 0.25699 0.26459 0.26667 0.27108 0.27880 0.28684 0.28907 0.29392 0.30195 0.31196 0.31565 0.32232 0.32697 0.32793 0.34022 0.34519 0.34949 0.35783 0.36739 0.37041 0.37220 0.37846 0.39780 0.40282 0.40645 0.41419 0.41777 0.42866 0.43635 0.45174 0.45550 0.45980 0.47348 0.47363 0.49487 0.49934 0.50374 0.52018 0.52054 0.53385 0.54045 0.55238 0.56327 0.58425 0.58639 0.60886 0.61350 0.61886 0.63557 0.64945 0.67870 0.68562 0.70647 0.74103 0.77812 0.79054 0.79290 0.83302 0.83994 0.86261 0.87635 0.89284 0.92988 0.93693 0.94535 0.96258 0.96956 0.99300 0.99942 1.02616 1.03583 1.03841 1.07334 1.09080 1.10793 1.11648 1.12745 1.14633 1.14976 1.17400 1.18129 1.21979 1.24998 1.26497 1.27280 1.32174 1.33376 1.34864 1.46459 1.62980 1.63819 1.72235 22.25460 22.43353 22.47330 22.53903 22.56184 22.57120 22.59276 22.62175 22.64333 22.66897 22.67540 22.68848 22.70776 22.73073 22.76973 22.81520 41.52528 41.55707 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.178934 -0.178933 -0.425558 -0.425556 -0.445980 -0.445980 0.317187 0.317183 -0.203096 -0.203098 -0.270690 -0.270688 0.277578 0.277578 -0.376834 -0.376834 -0.229481 -0.229480 0.283925 0.283925 0.239358 0.238237 0.238236 0.239357 0.243840 0.243840 0.290366 0.290366 0.240082 0.240082 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C C C C C C C C C -0.178934 -0.178933 -0.141632 -0.141631 0.031615 0.031614 0.317187 0.317183 0.040744 0.040742 -0.270690 -0.270688 0.277578 0.277578 -0.086468 -0.086468 0.010601 0.010602 0.00000 -4.94219478e-02 -2.61803469e-06 1.55978584e-01 2.28731225e+02 2.08833896e-04 1.89537663e+02 3.34733085e+00 -2.59846485e-05 9.58971728e+01 -12.0398 -0.0008 -0.0006 -0.0002 2.8447 4.0492 50.7057 86.2611 108.2163 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.7013 86.2427 108.2134 126.7965 186.9782 198.3051 219.3890 268.9268 269.0562 362.5804 384.3674 401.9039 413.7670 429.9768 475.5243 478.8249 482.0718 528.8523 611.7230 627.6067 652.3297 674.7133 681.3512 710.2614 727.3013 731.6856 799.4571 801.2960 816.0480 824.9834 847.1913 865.6761 897.9619 908.1896 929.6249 937.1144 943.8410 960.5183 995.5660 1002.6248 1013.0189 1025.0258 1030.7611 1079.2738 1098.4431 1109.2870 1138.1356 1151.0577 1157.0859 1168.1422 1174.1873 1215.3998 1222.2372 1249.2603 1273.3960 1279.1749 1287.7516 1305.6876 1323.9711 1331.6247 1378.9302 1394.7784 1438.4715 1464.9341 1467.3944 1478.6352 1526.1218 1541.4625 1576.2340 1599.8080 1607.3184 1635.8007 3006.5184 3021.0923 3064.4519 3086.9387 3090.0372 3093.1624 3136.3850 3146.9974 3150.2099 3160.1277 3170.8654 3178.7458 6.0525 4.1563 6.3461 5.0984 2.8414 5.4581 2.4644 4.1690 6.6817 10.7524 5.2775 3.5751 3.1288 5.7279 5.8530 6.3813 4.3987 5.2780 4.6805 7.0597 4.5573 7.0384 3.3262 1.9673 4.8913 2.4577 6.1031 1.7188 1.5392 3.0003 3.0163 2.8743 3.9678 4.1535 1.4455 1.9122 2.7228 1.9178 1.4161 4.4774 1.3624 2.5913 2.1441 2.9196 3.0866 1.0925 1.0867 1.9958 1.1455 1.8459 1.1448 1.3602 1.1660 1.6205 1.8150 1.8067 1.2815 2.6725 1.7148 1.9933 3.2210 9.6894 2.4857 1.0793 2.7417 1.0936 10.7065 10.5658 6.9895 6.4193 6.7057 7.9425 1.0581 1.0615 1.1051 1.1061 1.0872 1.0886 1.0861 1.0864 1.0900 1.0946 1.1005 1.1064 0.0092 0.0182 0.0438 0.0483 0.0585 0.1265 0.0699 0.1776 0.2850 0.8328 0.4594 0.3402 0.3156 0.6239 0.7798 0.8620 0.6023 0.8697 1.0319 1.6384 1.1426 1.8878 0.9098 0.5847 1.5244 0.7752 2.2982 0.6502 0.6039 1.2031 1.2755 1.2691 1.8850 2.0185 0.7360 0.9894 1.4291 1.0425 0.8270 2.6519 0.8237 1.6041 1.3422 2.0037 2.1942 0.7921 0.8294 1.5580 0.9036 1.4841 0.9299 1.1838 1.0263 1.4901 1.7341 1.7418 1.2521 2.6844 1.7710 2.0826 3.6085 11.1060 3.0304 1.3647 3.4783 1.4087 14.6919 14.7918 10.2314 9.6799 10.2070 12.5219 5.6352 5.7082 6.1147 6.2103 6.1163 6.1363 6.2946 6.3391 6.3730 6.4407 6.5194 6.5868 5.8608 0.0373 2.6252 0.0044 0.8252 0.2174 0.5878 3.5553 0.0003 17.8077 0.0454 0.1729 0.7340 0.0072 2.8360 3.0170 0.4542 0.2687 0.6074 11.8629 0.0536 0.0004 8.3333 33.6229 0.0333 96.4269 1.1891 37.9900 14.3869 39.3001 2.7913 0.0966 20.9173 0.1104 0.0002 0.0331 5.2669 0.8343 3.1420 8.9334 0.0023 0.5164 0.7350 0.6193 5.0860 4.7988 39.7762 5.3082 2.7334 12.8675 0.5701 9.2056 0.0509 11.7360 140.6836 0.2821 0.0038 146.8617 15.0623 69.7470 15.2531 0.3518 0.0695 7.6430 2.8004 3.8517 4.5185 279.1648 46.8617 48.9925 1.2001 31.4987 24.3722 50.0834 0.1463 40.1934 11.9476 6.7451 3.5876 3.1641 4.2204 2.1848 30.1244 23.7798 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