Gaussian 09 GINC-KIMIK2070 CBGUSER 000299756 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.18269999999984 0 1 AuxInfo=1/0/N:11,20,18,19,14,15,12,13,16,17,10,7,8,9,3,4,5,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,15.1,16.1,17.1,18.1/rA:29ONN1N1N1N1CCCC3CC2C2C3C3C2C2C3C3C3HHHHHHHHH/rB:s1;;;;;s2;s7;s1s8;s7;s2;s3s8;s4s8;s10;s10;s5s9;s6s9;s14;s15;s18s19;s7;s11;s11;s11;s14;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16837.inp" -scrdir="/scratch/" chk=000299756.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299756 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 14 14 15 15 18 18 19 19 20 2 9 7 11 12 13 16 17 8 10 21 9 12 13 16 17 14 15 22 23 24 18 25 19 26 20 27 20 28 29 1.4071 1.4715 1.5013 1.4866 1.153 1.1529 1.1524 1.1524 1.5936 1.5122 1.1223 1.5827 1.4688 1.4646 1.4693 1.4711 1.4013 1.4044 1.1081 1.0994 1.1054 1.3981 1.0936 1.3964 1.0887 1.3976 1.0902 1.3997 1.0896 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 7 2 2 2 8 8 10 7 7 7 9 9 12 1 1 1 8 8 16 7 7 14 2 2 2 22 22 23 10 10 18 10 10 19 14 14 20 15 15 20 18 18 19 1 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 14 14 14 15 15 15 18 18 18 19 19 19 20 20 20 9 7 11 11 8 10 21 10 21 21 9 12 13 12 13 13 8 16 17 16 17 17 14 15 15 22 23 24 23 24 24 18 25 25 19 26 26 20 27 27 20 28 28 19 29 29 111.7461 106.1667 109.2855 113.3622 104.6455 110.4789 110.4946 112.0533 109.8627 109.2438 102.8888 109.1055 112.4481 112.0422 112.5305 107.8054 105.0824 104.8206 108.1132 114.1758 113.881 110.0574 121.5907 118.4483 119.9609 108.6896 116.4407 107.8756 107.671 106.7539 109.0101 119.8808 120.1444 119.9698 119.8473 120.6614 119.491 120.1902 119.7113 120.0984 120.1799 119.8662 119.9539 119.9394 120.077 119.9836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 A51 A52 A53 A54 3 4 5 6 3 4 5 6 12 13 16 17 12 13 16 17 8 8 9 9 8 8 9 9 6 5 4 3 6 5 4 3 -1 -1 -1 -1 -2 -2 -2 -2 181.4185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.0005 181.2165 181.5975 180.5219 180.3458 180.8556 178.5955 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 9 9 2 2 2 1 1 1 11 11 11 1 1 1 7 7 7 2 2 2 10 10 10 21 21 21 2 2 8 8 21 21 7 7 7 12 12 12 13 13 13 7 7 15 15 7 7 14 14 10 10 25 25 10 10 26 26 14 14 27 27 15 15 28 28 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 2 2 9 9 9 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 11 8 16 17 8 10 21 8 10 21 22 23 24 22 23 24 9 12 13 9 12 13 9 12 13 14 15 14 15 14 15 1 16 17 1 16 17 1 16 17 18 25 18 25 19 26 19 26 20 27 20 27 20 28 20 28 19 29 19 29 18 29 18 29 -30.5083 92.0973 16.8617 137.5289 -105.0962 30.4445 -90.3431 148.6468 -89.5427 149.6697 28.6596 46.1951 -75.5478 161.5894 164.3903 42.6474 -80.2154 -19.6199 99.5036 -140.9418 100.1174 -140.759 -21.2044 -138.2514 -19.1278 100.4268 37.9097 -142.2224 -78.3535 101.5144 159.6609 -20.4711 2.7788 -111.5118 120.9071 -114.2793 131.4301 3.8491 124.0445 9.7539 -117.8271 179.5471 -1.2683 -0.3188 178.8657 -179.4085 0.3803 0.4616 -179.7496 -0.0411 -179.9095 -179.2271 0.9046 -0.2451 179.6266 179.9636 -0.1647 0.2582 -179.6858 -179.874 0.182 -0.1143 179.8298 -179.9859 -0.0418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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 29 29 29 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= 9591 NPrTT= 50533 LenC2= 8802 LenP2D= 29835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.71D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00526 0.00590 0.01166 0.01194 0.01463 0.01520 0.01544 0.02056 0.02084 0.02102 0.02106 0.02111 0.02116 0.02120 0.02122 0.03585 0.04798 0.05025 0.06050 0.06160 0.06805 0.06848 0.06913 0.07228 0.07365 0.07602 0.07702 0.07891 0.08104 0.08901 0.09776 0.10959 0.12317 0.13891 0.15904 0.15974 0.15997 0.16001 0.16004 0.16030 0.16080 0.16158 0.16646 0.17674 0.17897 0.20730 0.21866 0.22010 0.22331 0.22641 0.23710 0.25550 0.25698 0.29652 0.31277 0.31552 0.32809 0.32996 0.33323 0.33890 0.34381 0.34796 0.34853 0.34864 0.34929 0.35321 0.35785 0.35946 0.36321 0.36458 0.41663 0.42038 0.45351 0.45746 0.45978 0.46505 1.16005 1.32502 1.32675 1.32894 RFO step: Lambda=-2.48448651D-07. 1 2 0.00136854 0.00000067 0.00000063 0.00000050 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 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 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 2.75478 2.98520 2.77335 2.81135 2.25351 2.25209 2.25153 2.25478 3.15988 2.87396 2.08601 3.02395 2.79176 2.78086 2.77533 2.77802 2.67845 2.67930 2.07866 2.09387 2.08431 2.66691 2.06694 2.66673 2.07413 2.67224 2.06947 2.67070 2.06922 2.06991 1.88968 1.83709 1.95033 2.06361 1.80137 2.00810 1.90413 1.96475 1.86039 1.91675 1.78336 1.90327 1.95405 1.96147 1.97235 1.88800 1.80381 1.82994 1.89630 1.99205 1.99067 1.93627 2.13812 2.06009 2.08497 1.87786 1.99873 1.87465 1.90653 1.89438 1.90902 2.09301 2.09385 2.09622 2.10288 2.09535 2.08496 2.10261 2.08637 2.09420 2.09295 2.09164 2.09859 2.08991 2.09694 2.09634 3.18900 3.17265 3.16891 3.17006 3.15735 3.14908 3.16012 3.11038 -0.70281 1.55828 0.34347 2.43520 -1.77686 0.73645 -1.41070 2.70971 -1.45599 2.68004 0.51728 0.93867 -1.18428 2.97512 3.07490 0.95196 -1.17183 -0.49971 1.57936 -2.61518 1.67598 -2.52813 -0.43949 -2.50466 -0.42559 1.66305 0.51571 -2.62020 -1.54157 1.60570 2.67180 -0.46411 0.09681 -1.87999 2.15224 -1.94074 2.36564 0.11469 2.19960 0.22280 -2.02816 -3.13986 -0.01315 -0.00403 3.12269 -3.13941 0.00128 0.00769 -3.13481 -0.00367 -3.14127 -3.13037 0.01522 -0.00362 3.13857 3.13887 -0.00213 0.00776 -3.13588 -3.13785 0.00170 -0.00410 3.13954 3.13689 -0.00266 0.00008 -0.00001 0.00001 -0.00010 -0.00014 -0.00013 -0.00013 -0.00015 -0.00002 0.00008 -0.00002 -0.00003 -0.00006 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00004 0.00003 -0.00002 -0.00004 0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00005 0.00002 0.00001 -0.00004 -0.00003 -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 0.00000 0.00001 0.00004 0.00002 0.00000 0.00006 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 0.00004 0.00001 -0.00001 -0.00001 -0.00004 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 0.00027 -0.00042 -0.00005 -0.00008 -0.00005 -0.00004 -0.00005 -0.00005 -0.00008 0.00005 -0.00004 0.00004 -0.00003 -0.00003 0.00004 0.00008 -0.00006 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00010 -0.00006 -0.00010 -0.00003 0.00012 -0.00020 -0.00001 -0.00004 0.00011 0.00004 -0.00011 -0.00004 0.00002 0.00009 -0.00011 0.00014 0.00013 0.00000 -0.00002 -0.00008 -0.00003 0.00000 -0.00010 0.00006 0.00004 0.00011 0.00007 0.00010 -0.00010 -0.00011 -0.00008 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00014 0.00018 0.00006 0.00022 0.00007 -0.00007 -0.00001 0.00008 0.00038 0.00023 -0.00039 -0.00041 -0.00042 -0.00018 -0.00010 0.00000 0.00003 0.00011 0.00021 0.00060 0.00060 0.00058 0.00039 0.00040 0.00038 -0.00012 -0.00009 0.00006 -0.00031 -0.00028 -0.00013 -0.00021 -0.00018 -0.00003 -0.00004 -0.00009 -0.00002 -0.00008 -0.00017 -0.00022 0.00026 0.00021 0.00030 0.00033 0.00028 0.00038 0.00017 0.00012 0.00021 -0.00005 0.00003 0.00000 0.00008 0.00003 0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00005 -0.00008 0.00001 -0.00002 0.00001 -0.00002 -0.00005 0.00000 -0.00002 0.00002 0.00003 -0.00002 0.00006 0.00002 0.00036 -0.00011 0.00018 -0.00022 -0.00009 -0.00009 -0.00009 -0.00010 -0.00026 0.00027 0.00000 0.00010 -0.00019 0.00002 -0.00006 -0.00002 0.00000 -0.00002 0.00003 0.00007 0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00013 0.00002 -0.00044 -0.00039 0.00017 0.00035 -0.00011 0.00012 -0.00018 -0.00035 0.00011 -0.00019 -0.00016 -0.00009 -0.00009 0.00038 0.00009 -0.00014 -0.00013 0.00016 -0.00013 0.00013 0.00024 -0.00017 -0.00007 0.00026 0.00009 -0.00003 -0.00009 -0.00012 -0.00012 0.00002 0.00010 -0.00013 0.00006 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00004 -0.00004 -0.00028 -0.00052 0.00084 0.00022 0.00056 -0.00042 0.00042 -0.00001 -0.00079 0.00053 0.00069 0.00070 -0.00042 -0.00088 -0.00058 0.00043 -0.00003 0.00027 0.00014 0.00000 0.00012 -0.00054 -0.00068 -0.00056 0.00071 0.00058 0.00083 0.00131 0.00118 0.00144 0.00083 0.00070 0.00096 0.00154 0.00157 0.00098 0.00101 0.00136 0.00140 -0.00073 -0.00070 -0.00090 -0.00053 -0.00049 -0.00070 -0.00090 -0.00086 -0.00107 0.00001 -0.00028 -0.00002 -0.00032 0.00003 0.00003 0.00006 0.00006 -0.00008 -0.00009 0.00021 0.00021 0.00001 -0.00002 0.00001 -0.00002 0.00015 0.00004 0.00016 0.00004 -0.00012 0.00000 -0.00009 0.00003 0.00064 -0.00053 0.00013 -0.00031 -0.00013 -0.00013 -0.00013 -0.00015 -0.00034 0.00032 -0.00004 0.00014 -0.00021 -0.00001 -0.00001 0.00006 -0.00006 -0.00004 0.00003 0.00009 0.00005 0.00000 -0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00054 -0.00042 0.00029 0.00015 -0.00012 0.00008 -0.00006 -0.00031 0.00001 -0.00023 -0.00013 -0.00001 -0.00020 0.00052 0.00023 -0.00013 -0.00015 0.00008 -0.00016 0.00013 0.00015 -0.00011 -0.00004 0.00037 0.00016 0.00007 -0.00019 -0.00022 -0.00020 0.00002 0.00010 -0.00012 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00005 0.00011 -0.00010 -0.00046 0.00106 0.00029 0.00049 -0.00043 0.00050 0.00037 -0.00056 0.00014 0.00028 0.00028 -0.00060 -0.00099 -0.00058 0.00046 0.00008 0.00048 0.00073 0.00060 0.00070 -0.00015 -0.00028 -0.00018 0.00059 0.00048 0.00089 0.00101 0.00090 0.00131 0.00062 0.00052 0.00093 0.00150 0.00148 0.00095 0.00094 0.00119 0.00118 -0.00047 -0.00049 -0.00060 -0.00020 -0.00021 -0.00032 -0.00073 -0.00074 -0.00085 -0.00003 -0.00025 -0.00002 -0.00023 0.00005 0.00005 0.00004 0.00003 -0.00005 -0.00008 0.00016 0.00013 0.00002 -0.00004 0.00002 -0.00004 0.00011 0.00004 0.00014 0.00007 -0.00009 -0.00002 -0.00003 0.00004 2.75542 2.98467 2.77348 2.81105 2.25338 2.25196 2.25140 2.25463 3.15954 2.87429 2.08596 3.02410 2.79154 2.78084 2.77531 2.77808 2.67839 2.67927 2.07869 2.09396 2.08436 2.66691 2.06693 2.66671 2.07413 2.67220 2.06946 2.67070 2.06921 2.06990 1.88966 1.83705 1.94979 2.06319 1.80166 2.00824 1.90401 1.96483 1.86033 1.91644 1.78336 1.90304 1.95391 1.96146 1.97215 1.88852 1.80403 1.82981 1.89615 1.99213 1.99051 1.93640 2.13827 2.05998 2.08493 1.87823 1.99889 1.87472 1.90634 1.89415 1.90883 2.09304 2.09395 2.09610 2.10291 2.09533 2.08494 2.10263 2.08635 2.09420 2.09296 2.09164 2.09859 2.08987 2.09693 2.09638 3.18911 3.17255 3.16845 3.17112 3.15764 3.14957 3.15969 3.11088 -0.70244 1.55772 0.34361 2.43548 -1.77658 0.73585 -1.41169 2.70913 -1.45553 2.68012 0.51776 0.93940 -1.18368 2.97582 3.07475 0.95167 -1.17202 -0.49912 1.57984 -2.61429 1.67698 -2.52724 -0.43819 -2.50404 -0.42507 1.66398 0.51721 -2.61872 -1.54062 1.60664 2.67299 -0.46293 0.09634 -1.88047 2.15165 -1.94094 2.36543 0.11436 2.19887 0.22206 -2.02901 -3.13989 -0.01340 -0.00405 3.12245 -3.13936 0.00133 0.00772 -3.13478 -0.00372 -3.14135 -3.13021 0.01535 -0.00361 3.13853 3.13889 -0.00216 0.00787 -3.13584 -3.13771 0.00177 -0.00418 3.13952 3.13686 -0.00262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000032 0.005953 0.001369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.122504e-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 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 14 14 15 15 18 18 19 19 20 2 9 7 11 12 13 16 17 8 10 21 9 12 13 16 17 14 15 22 23 24 18 25 19 26 20 27 20 28 29 1.4578 1.5797 1.4676 1.4877 1.1925 1.1918 1.1915 1.1932 1.6721 1.5208 1.1039 1.6002 1.4773 1.4716 1.4686 1.4701 1.4174 1.4178 1.1 1.108 1.103 1.4113 1.0938 1.4112 1.0976 1.4141 1.0951 1.4133 1.095 1.0953 -DE/DX = 0.0001|-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 = -0.0002|-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|-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 2 1 1 7 2 2 2 8 8 10 7 7 7 9 9 12 1 1 1 8 8 16 7 7 14 2 2 2 22 22 23 10 10 18 10 10 19 14 14 20 15 15 20 18 18 19 1 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 14 14 14 15 15 15 18 18 18 19 19 19 20 20 20 9 7 11 11 8 10 21 10 21 21 9 12 13 12 13 13 8 16 17 16 17 17 14 15 15 22 23 24 23 24 24 18 25 25 19 26 26 20 27 27 20 28 28 19 29 29 108.2709 105.2577 111.7456 118.2361 103.2106 115.0555 109.0988 112.5719 106.5923 109.8218 102.1788 109.0496 111.9586 112.384 113.0073 108.1742 103.3506 104.8478 108.6503 114.1362 114.0571 110.9402 122.5053 118.0342 119.4597 107.5935 114.5188 107.4096 109.236 108.5399 109.379 119.9209 119.9688 120.1047 120.4862 120.0546 119.4591 120.4706 119.5403 119.9887 119.9173 119.8421 120.2406 119.743 120.1457 120.1111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 A50 A51 A52 A53 3 4 5 6 3 4 5 12 13 16 17 12 13 16 8 8 9 9 8 8 9 6 5 4 3 6 5 4 -1 -1 -1 -1 -2 -2 -2 182.7163 -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 = 0.0 181.7797 181.565 181.6308 180.9028 180.4289 181.0616 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 9 9 2 2 2 1 1 1 11 11 11 1 1 1 7 7 7 2 2 2 10 10 10 21 21 21 2 2 8 8 21 21 7 7 7 12 12 12 13 13 13 7 7 15 15 7 7 14 14 10 10 25 25 10 10 26 26 14 14 27 27 15 15 28 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 2 2 9 9 9 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 11 8 16 17 8 10 21 8 10 21 22 23 24 22 23 24 9 12 13 9 12 13 9 12 13 14 15 14 15 14 15 1 16 17 1 16 17 1 16 17 18 25 18 25 19 26 19 26 20 27 20 27 20 28 20 28 19 29 19 29 18 29 18 -40.268 89.2829 19.6791 139.5269 -101.8068 42.1955 -80.8274 155.2552 -83.4221 153.5551 29.6377 53.7816 -67.8541 170.4619 176.1787 54.5431 -67.141 -28.6314 90.4908 -149.839 96.0264 -144.8514 -25.1812 -143.5066 -24.3844 95.2859 29.5482 -150.1263 -88.3256 91.9999 153.0829 -26.5916 5.547 -107.7153 123.3144 -111.1963 135.5414 6.5711 126.0278 12.7655 -116.2048 -179.9008 -0.7532 -0.2308 178.9169 -179.8749 0.0733 0.4404 -179.6114 -0.2103 -179.9814 -179.3568 0.8722 -0.2077 179.8267 179.8438 -0.1218 0.4446 -179.6724 -179.7854 0.0976 -0.2347 179.8822 179.7307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.18269999999984 AuxInfo=1/0/N:11,20,18,19,14,15,12,13,16,17,10,7,8,9,3,4,5,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,15.1,16.1,17.1,18.1/rA:29ONN1N1N1N1CCCC3CC2C2C3C3C2C2C3C3C3HHHHHHHHH/rB:s1;;;;;s2;s7;s1s8;s7;s2;s3s8;s4s8;s10;s10;s5s9;s6s9;s14;s15;s18s19;s7;s11;s11;s11;s14;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.407079 0.000000 4.418380 4.175341 0.000000 4.538917 4.721680 4.218561 0.000000 3.306467 4.476460 5.732255 3.722804 0.000000 3.367190 4.173198 3.688108 5.531210 4.297253 0.000000 2.325926 1.501251 3.475885 3.546325 4.465126 4.584768 0.000000 2.425312 2.450083 2.621669 2.617474 3.583143 3.583805 1.593554 0.000000 1.471491 2.383144 3.546071 3.547747 2.621444 2.623104 2.483832 1.582676 0.000000 3.118099 2.475660 4.741774 3.392315 4.551104 5.827522 1.512170 2.575971 3.380267 0.000000 2.360383 1.486560 3.987902 5.768502 5.570814 3.982162 2.496706 3.228642 3.153827 3.750953 0.000000 3.434742 3.274652 1.153048 3.362771 4.720202 3.386306 2.495831 1.468846 2.531254 3.726187 3.435740 0.000000 3.519325 3.661763 3.368805 1.152950 3.412437 4.589809 2.543031 1.464634 2.535044 2.767817 4.638681 2.370305 0.000000 3.093950 2.904244 5.794838 3.819650 4.001623 6.141268 2.543652 3.314478 3.560898 1.401253 4.364059 4.689864 3.356880 0.000000 4.485031 3.684128 5.194743 3.668059 5.696882 6.960767 2.506489 3.487145 4.609867 1.404442 4.743090 4.345070 3.347466 2.429325 0.000000 2.330243 3.474840 4.708305 3.393262 1.152409 3.417506 3.491068 2.562849 1.469251 3.864523 4.485491 3.680907 2.755159 3.588759 5.080068 0.000000 2.382325 3.258568 3.366721 4.566859 3.418296 1.152433 3.576142 2.560119 1.471114 4.728224 3.409982 2.731045 3.583750 5.005377 5.895544 2.409451 0.000000 4.445665 4.259660 7.005324 4.420319 4.793703 7.473620 3.821411 4.559407 4.866664 2.422849 5.692231 5.917018 4.283114 1.398094 2.799181 4.649862 6.329274 0.000000 5.501083 4.822900 6.516933 4.287360 6.272514 8.156345 3.795560 4.683840 5.675129 2.423735 5.986273 5.646215 4.272988 2.799232 1.396400 5.872398 7.050194 2.421769 0.000000 5.487190 5.056561 7.316675 4.628999 5.883997 8.381893 4.310801 5.125216 5.783070 2.799023 6.388716 6.321614 4.673029 2.423472 2.423648 5.692887 7.237490 1.397615 1.399657 0.000000 3.253299 2.166393 3.197786 4.085809 5.517081 5.062993 1.122345 2.239292 3.368043 2.159875 2.572637 2.510474 3.144162 3.429794 2.589235 4.509300 4.198489 4.566679 3.975197 4.784769 0.000000 2.500991 2.119740 4.766009 6.534916 5.716487 3.887327 3.424346 3.988607 3.483839 4.573192 1.108054 4.243195 5.402925 4.929311 5.680386 4.694010 3.495068 6.244164 6.850323 7.093699 3.657062 0.000000 2.835149 2.207739 3.096352 5.626692 5.722998 3.448897 2.735841 3.036709 3.128414 4.192655 1.099439 2.780091 4.483464 4.982160 5.078171 4.580925 3.048993 6.341240 6.415658 6.957039 2.610273 1.782174 0.000000 3.281601 2.107263 4.550797 6.375437 6.506757 5.044927 2.894032 3.966040 4.147325 3.953737 1.105398 4.106295 5.290535 4.674026 4.715399 5.445313 4.494736 5.884836 5.917550 6.422129 2.643128 1.776468 1.795108 0.000000 2.399465 2.624273 5.869069 4.180166 3.353071 5.549168 2.763973 3.319932 3.059806 2.167602 4.088700 4.739381 3.589023 1.093580 3.421677 2.961234 4.443813 2.162895 3.892737 3.413685 3.801081 4.436055 4.763860 4.572434 0.000000 4.958115 4.013297 4.767387 3.919697 6.361580 7.068705 2.708686 3.621424 4.963912 2.171952 4.793415 4.114534 3.566481 3.420162 1.088747 5.636290 6.087965 3.887883 2.152249 3.406441 2.342118 5.831233 4.951852 4.661738 4.327183 0.000000 4.884111 4.914560 7.868251 5.113938 4.850233 7.934883 4.698548 5.327517 5.372403 3.409486 6.362570 6.747331 5.036359 2.157294 3.889333 4.921809 6.808219 1.090153 3.410749 2.160997 5.531537 6.769624 7.074773 6.609230 2.484743 4.978034 0.000000 6.523702 5.768870 7.083463 4.907512 7.256139 9.054423 4.662626 5.517298 6.636734 3.411407 6.828355 6.322141 5.021059 3.888848 2.156985 6.864847 7.971267 3.408949 1.089618 2.160850 4.650049 7.745456 7.195507 6.663633 4.982353 2.474982 4.310577 0.000000 6.502736 6.114206 8.356991 5.430843 6.652042 9.413214 5.400411 6.175290 6.800099 3.888690 7.448511 7.371264 5.618635 3.410864 3.410146 6.590191 8.264008 2.160372 2.161214 1.089675 5.850665 8.125607 8.040212 7.448130 4.312845 4.303471 2.490419 2.488273 0.000000 0.5977355 0.2933993 0.2821766 -14.05764 -10.09540 -10.06077 -10.01331 -9.99556 -9.99175 -9.99070 -9.98999 -9.95507 -9.94342 -9.92956 -9.92522 -9.92466 -9.92424 -9.92354 -1.08594 -0.91654 -0.90717 -0.89976 -0.89614 -0.86084 -0.84637 -0.80626 -0.74038 -0.72753 -0.70315 -0.67259 -0.63047 -0.62285 -0.58375 -0.57249 -0.56202 -0.54242 -0.52282 -0.49761 -0.47288 -0.46666 -0.44091 -0.42930 -0.41812 -0.40701 -0.39933 -0.39085 -0.37792 -0.37414 -0.37188 -0.36221 -0.35927 -0.35791 -0.35614 -0.34971 -0.34602 -0.34330 -0.34195 -0.34050 -0.33831 -0.33616 -0.32818 -0.32610 -0.30673 -0.25384 -0.25165 -0.23357 -0.10555 -0.09026 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4.346688 0.000000 6.493032 6.246102 8.545054 5.603726 6.531059 9.497796 5.450610 6.284999 6.837957 3.930699 7.620765 7.519448 5.761523 3.444181 3.438401 6.538389 8.306169 2.180635 2.179533 1.095349 5.891633 8.201374 8.242049 7.650626 4.346334 4.340814 2.511543 2.514258 0.000000 0.5775757 0.2848277 0.2763328 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= 213 213 213 213 213 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 50533 LenC2= 8793 LenP2D= 29647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.61D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -886.165154343983 -885.779688079696 0.385466264287 -886.244440685720 -0.464752606025 -886.483299659928 -0.238858974208 -886.483730747983 -0.000431088055 -886.486213504567 -0.002482756584 -886.486316388273 -0.000102883706 -886.486357049986 -0.000040661713 -886.486359657213 -0.000002607227 -886.486287706372 0.000071950842 -886.486287077683 0.000000628689 -886.486288123595 -0.000001045912 -886.486288172845 -0.000000049251 -886.486288298897 -0.000000126051 -886.486288306979 -0.000000008082 -886.486288307417 -0.000000000438 -886.486288307502 -0.000000000085 -886.486288307506 -0.000000000004 -886.486288308 18 8.833281868928e+02 -4.975558727104e+03 1.749258950653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77888981e+00 -1.35498612e+00 -5.53251407e-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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.001216468 -0.004357106 0.041369784 -0.011156460 -0.015717107 -0.040264348 0.044715186 -0.006008388 -0.075794397 -0.028233001 0.082122771 0.004659115 -0.004196538 0.053324685 0.068960150 0.086144388 -0.024529194 -0.015332381 -0.017485892 -0.011550995 0.002881209 0.006730606 0.005344852 -0.009279591 0.016739951 0.011245686 0.002648615 0.002927434 -0.002098856 -0.008698012 -0.000798426 -0.019087686 0.001096903 -0.038939225 0.005828287 0.069733195 0.025529761 -0.074990027 -0.004300035 0.006771590 -0.002310534 0.008752168 0.001687297 -0.000275289 -0.003429778 0.006015279 -0.046483005 -0.066404582 -0.079073962 0.027587906 0.012233025 0.000807679 -0.000679776 0.010278461 -0.008783931 0.003974461 -0.006144844 -0.009751539 0.004596037 0.002202568 0.004591651 0.001372165 0.012130665 -0.003434935 0.003614706 -0.000518929 0.003134174 0.005684845 -0.003831274 0.000222713 0.002233797 -0.000342514 -0.000332821 -0.000784088 0.000743286 0.001558762 -0.000705748 -0.005481946 -0.000408048 0.000165259 0.003254716 -0.002834073 0.001047986 -0.002411697 -0.003364087 0.001434356 0.001290470 0.086144388 0.027064847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -886.510377445649 -886.510438371617 -0.000060925969 -886.510435828769 0.000002542848 -886.510439713530 -0.000003884761 -886.510439790373 -0.000000076842 -886.510439930379 -0.000000140007 -886.510439932364 -0.000000001985 -886.510439933156 -0.000000000792 -886.510439933232 -0.000000000076 -886.510439933274 -0.000000000042 -886.510439933 10 8.820686225679e+02 -4.931589745538e+03 1.728196754077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.865292 -14.109986 -14.069401 -14.068842 -14.068485 -14.062196 -10.090639 -10.061228 -10.017825 -10.001073 -9.997702 -9.997155 -9.994620 -9.961893 -9.948834 -9.934043 -9.929305 -9.928816 -9.928239 -9.927387 -1.046286 -0.900758 -0.890938 -0.882487 -0.878948 -0.850792 -0.831073 -0.800396 -0.741033 -0.724322 -0.699301 -0.675737 -0.618759 -0.613898 -0.574328 -0.569776 -0.554516 -0.539646 -0.511086 -0.489267 -0.474921 -0.465313 -0.440619 -0.429801 -0.415705 -0.410216 -0.397326 -0.392340 -0.377371 -0.366562 -0.361926 -0.357462 -0.355116 -0.353237 -0.349668 -0.349031 -0.344511 -0.339002 -0.336637 -0.335511 -0.334093 -0.330080 -0.328542 -0.325401 -0.300566 -0.253403 -0.249743 -0.239954 -0.122841 -0.100931 -0.091257 -0.085761 -0.065567 -0.061464 -0.058713 -0.044963 -0.033894 -0.012075 -0.008936 0.007112 0.032836 0.047464 0.049557 0.058686 0.076219 0.078559 0.089301 0.099898 0.111781 0.115133 0.119702 0.126034 0.134295 0.144986 0.151885 0.160285 0.169802 0.178670 0.187040 0.192553 0.196823 0.201259 0.214181 0.218831 0.236838 0.239833 0.253720 0.256336 0.259617 0.267508 0.270390 0.277348 0.294409 0.304631 0.313245 0.320117 0.326959 0.334290 0.336512 0.339661 0.345178 0.359559 0.367071 0.370720 0.372353 0.384850 0.391880 0.398372 0.402150 0.419325 0.423315 0.431391 0.439076 0.444475 0.453228 0.463092 0.468893 0.477111 0.491862 0.502133 0.519885 0.536610 0.549331 0.565644 0.568833 0.573666 0.587069 0.599246 0.603277 0.603678 0.612725 0.625623 0.629356 0.644114 0.644901 0.665794 0.675320 0.696519 0.697423 0.720976 0.723274 0.746851 0.753580 0.764655 0.788828 0.798723 0.820385 0.826633 0.871562 0.886808 0.897275 0.911528 0.927265 0.938085 0.962686 0.979271 0.999063 1.028188 1.035193 1.046265 1.082959 1.086379 1.102539 1.116734 1.136025 1.162572 1.181309 1.257819 1.276527 1.284988 1.308868 1.360455 1.380869 1.389462 1.412561 1.494689 1.542300 1.748920 22.265703 22.340106 22.470485 22.505006 22.515313 22.535431 22.557174 22.567190 22.613914 22.626097 22.640341 22.659334 22.676651 22.757732 31.420276 31.435516 31.465954 31.468429 31.474104 41.476740 29.116714 22.047998 22.047478 22.047573 22.047613 22.047474 15.958870 15.957589 15.956568 15.947218 15.947202 15.947258 15.947314 15.955753 15.954255 15.954480 15.955565 15.956031 15.954191 15.955588 2.275298 2.036940 2.167932 2.250051 2.274739 2.082348 1.830007 1.553344 1.729565 1.678154 1.606629 1.637399 1.630407 1.482442 1.480741 1.500012 1.426141 1.678600 1.533288 1.278746 1.409066 1.290467 1.338939 1.275118 1.432715 1.244683 1.213949 1.274010 1.722193 1.596070 1.410916 1.653171 1.748857 1.896796 1.745085 1.601030 1.578146 1.701997 1.782157 1.520153 1.578880 1.562273 1.553579 1.420404 2.215287 1.406838 1.160462 1.865555 2.131686 1.908913 1.925449 1.798663 1.640878 1.654257 1.669349 1.943925 2.128341 2.468923 2.477674 1.614735 1.812240 2.206240 1.579363 1.882648 1.494770 1.774691 1.474844 1.655484 1.291998 1.244850 1.583427 1.339956 1.394131 1.696634 1.717580 1.767602 1.563103 1.381147 1.825676 1.873599 1.938625 1.214057 1.461998 1.478559 1.495460 1.468994 1.643864 1.276534 1.500389 1.412562 1.507471 1.957183 1.552975 1.409155 1.534111 1.489852 2.097309 1.733019 1.660940 1.766161 1.822191 1.585020 1.484971 1.555864 1.726044 1.631961 1.763403 1.662797 1.613402 1.465122 1.810145 1.751233 1.708801 1.882262 1.602767 1.928636 1.903722 1.901272 1.807189 1.877139 1.988890 1.894575 2.108968 2.099380 2.074197 2.356320 2.055866 2.423039 2.146443 2.556684 2.127290 2.192170 1.936863 2.169099 1.991306 2.103063 1.954301 2.397389 2.481320 2.369043 2.264362 2.548777 3.336280 2.780955 3.106652 3.096949 4.069625 3.596051 3.460247 3.124406 2.940427 3.220432 2.891230 3.036244 2.690595 3.073868 3.003937 3.030394 2.999339 2.981454 2.894380 2.765754 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13280 0.85875 0.98408 0.96009 1.17071 1.07080 1.04322 0.36088 0.30010 0.31661 1.15970 0.83040 0.86574 0.79849 1.03209 0.97489 0.89178 0.24304 0.12072 0.09761 1.16051 0.82949 0.96060 0.78349 0.87394 0.81932 0.99007 0.18374 0.19787 0.15871 1.16052 0.82947 0.96300 0.78188 0.84147 1.03816 0.79975 0.19231 0.14648 0.19430 1.16054 0.82946 0.96498 0.78299 0.81027 0.91434 0.94839 0.19721 0.17280 0.16770 1.16053 0.82947 0.96362 0.78222 1.04290 0.82433 0.80841 0.14560 0.19802 0.19763 1.17448 0.81373 0.73875 0.69220 0.85278 0.77550 0.93322 0.05411 0.08074 0.24049 1.17440 0.81373 0.73538 0.57625 0.87514 0.87323 0.84109 -0.01522 0.01890 -0.07554 1.17449 0.81369 0.74658 0.57285 0.85961 0.80340 0.86417 -0.05031 0.00320 -0.01687 1.17435 0.81391 0.75210 0.39430 0.85335 0.82696 0.92152 -0.08048 0.10952 -0.27108 1.17426 0.81425 0.73786 0.71172 0.90942 0.86377 0.91851 0.16956 0.13605 0.18622 1.17455 0.81369 0.77789 0.31141 0.83746 0.80078 0.89999 0.20367 0.24288 0.15188 1.17453 0.81368 0.77579 0.32605 0.81840 0.91704 0.80668 0.21443 0.13424 0.23882 1.17438 0.81399 0.75368 0.56964 0.90313 0.79444 0.91711 0.11748 0.20590 0.10049 1.17438 0.81402 0.75228 0.55620 0.88613 0.79604 0.93208 0.08147 0.19965 0.20534 1.17452 0.81373 0.77963 0.28734 0.80427 0.86275 0.87825 0.23015 0.16996 0.15300 1.17454 0.81372 0.77868 0.30746 0.92239 0.81491 0.80576 0.10868 0.22047 0.22840 1.17441 0.81411 0.75642 0.53048 0.87805 0.78385 0.94265 0.01949 0.17795 0.14342 1.17441 0.81414 0.75626 0.52947 0.89107 0.79105 0.92375 0.11338 0.20907 0.02164 1.17443 0.81415 0.75788 0.54150 0.90002 0.78521 0.91287 0.14756 0.20247 -0.00713 0.51085 0.20028 0.50750 0.22261 0.50987 0.24538 0.50693 0.24509 0.51143 0.21747 0.51571 0.25092 0.51479 0.24950 0.51503 0.25004 0.51480 0.24823 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 O N N N N N C C C C C C C C C C C C C C H H H H H H H H H -0.198034 -0.014448 0.042265 0.052659 0.051314 0.047275 -0.356009 0.182639 0.229181 0.505572 -0.621612 -0.214212 -0.219660 -0.350235 -0.397600 -0.153589 -0.175011 -0.220843 -0.224235 -0.228961 0.288871 0.269887 0.244747 0.247984 0.271095 0.233368 0.235703 0.234924 0.236965 0.00000 -1.82054741e+00 -1.44987903e+00 -4.55286282e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6274 -3.6852 -1.1572 6.0277 -119.9026 -119.4432 -121.5804 -2.7206 2.7675 1.3912 0.4061 0.8656 -1.2717 -2.7206 2.7675 1.3912 -69.0547 -22.2584 7.0324 31.2944 56.5218 17.4767 -29.6234 0.3746 -20.4318 -6.6233 -3650.9197 -1299.3505 -1444.9222 160.0642 141.1321 210.3505 -31.8124 189.3427 -119.1844 -828.8575 -801.1601 -463.4273 -25.9950 44.5378 65.3600 0 -886.5104399 8.044E-9 5.874E-5 0.3019367,0.643536,-0.9454727,-2.0226738,2.0575533,1.034357 C01 [X(C14H9N5O1)] -1.8205474 -1.449879 -0.4552863 @ 0.000119908 -0.000001625 0.000068553 -0.000060855 -0.000095961 -0.000103019 -0.000084275 0.000030843 0.000116468 0.000042052 -0.000122482 0.000011782 0.000014374 -0.000095057 -0.000088854 -0.000142027 0.000048190 0.000049934 0.000098379 -0.000021802 -0.000071768 0.000070493 0.000050675 -0.000088940 -0.000029030 0.000067332 -0.000012208 -0.000100776 0.000045219 0.000039458 -0.000081724 0.000138286 0.000108784 0.000055028 -0.000051897 -0.000050757 -0.000061521 0.000107409 0.000073098 0.000023238 0.000006580 -0.000048865 0.000004957 -0.000007586 0.000012513 -0.000049841 0.000057885 0.000117056 0.000126701 -0.000095845 -0.000065760 -0.000020081 0.000000335 -0.000010300 0.000019833 -0.000013796 -0.000004606 0.000003928 -0.000006499 0.000011427 0.000003379 0.000021146 0.000016324 0.000021428 -0.000026673 -0.000038233 0.000031714 -0.000003815 -0.000023297 0.000009052 -0.000009497 -0.000023784 -0.000018912 -0.000011916 0.000006648 0.000003496 0.000009527 -0.000003103 -0.000001765 -0.000016831 -0.000002612 0.000002734 0.000005611 0.000001293 0.000000115 -0.000007756 0.000002766 254.18269999999984 AuxInfo=1/0/N:11,20,18,19,14,15,12,13,16,17,10,7,8,9,3,4,5,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,15.1,16.1,17.1,18.1/rA:29ONN1N1N1N1CCCC3CC2C2C3C3C2C2C3C3C3HHHHHHHHH/rB:s1;;;;;s2;s7;s1s8;s7;s2;s3s8;s4s8;s10;s10;s5s9;s6s9;s14;s15;s18s19;s7;s11;s11;s11;s14;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000299756 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H9N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.18269999999984 0 1 AuxInfo=1/0/N:11,20,18,19,14,15,12,13,16,17,10,7,8,9,3,4,5,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,15.1,16.1,17.1,18.1/rA:29ONN1N1N1N1CCCC3CC2C2C3C3C2C2C3C3C3HHHHHHHHH/rB:s1;;;;;s2;s7;s1s8;s7;s2;s3s8;s4s8;s10;s10;s5s9;s6s9;s14;s15;s18s19;s7;s11;s11;s11;s14;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17688.inp" -scrdir="/scratch/" chk=000299756-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 000299756 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000294 0.000087 0.052898 0.011610 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.277349e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1434.8138956133 218 516 218 68 68 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 29 29 29 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 0 254.18269999999984 AuxInfo=1/0/N:11,20,18,19,14,15,12,13,16,17,10,7,8,9,3,4,5,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,15.1,16.1,17.1,18.1/rA:29ONN1N1N1N1CCCC3CC2C2C3C3C2C2C3C3C3HHHHHHHHH/rB:s1;;;;;s2;s7;s1s8;s7;s2;s3s8;s4s8;s10;s10;s5s9;s6s9;s14;s15;s18s19;s7;s11;s11;s11;s14;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.457768 0.000000 4.493882 4.088435 0.000000 4.687761 4.828355 4.291020 0.000000 3.407908 4.608335 5.892021 3.831176 0.000000 3.483763 4.234879 3.795939 5.607483 4.386002 0.000000 2.324851 1.467592 3.563651 3.635006 4.497630 4.710825 0.000000 2.494698 2.464044 2.669019 2.662984 3.633029 3.637601 1.672138 0.000000 1.579698 2.462612 3.619306 3.617497 2.659741 2.662662 2.546702 1.600208 0.000000 3.079732 2.521355 4.867335 3.522318 4.501223 5.916304 1.520836 2.657301 3.406798 0.000000 2.438300 1.487702 3.815408 5.823862 5.695024 4.027217 2.536333 3.224867 3.221604 3.844038 0.000000 3.483568 3.197528 1.192508 3.411377 4.816216 3.450664 2.567315 1.477334 2.558065 3.824426 3.308702 0.000000 3.619174 3.717306 3.420639 1.191754 3.481522 4.636576 2.608029 1.471566 2.562602 2.870619 4.652591 2.388346 0.000000 3.061574 2.977367 5.985615 4.187156 4.083238 6.266215 2.576554 3.500973 3.673642 1.417375 4.444470 4.861116 3.652326 0.000000 4.457888 3.756084 5.284473 3.556897 5.516973 7.017306 2.519935 3.476874 4.573978 1.417827 4.890724 4.392625 3.265361 2.448646 0.000000 2.416892 3.569895 4.814832 3.477248 1.191458 3.470669 3.510187 2.576729 1.468639 3.825842 4.567782 3.729848 2.792059 3.680258 4.938395 0.000000 2.478268 3.305989 3.455369 4.615765 3.469094 1.193181 3.660279 2.576754 1.470065 4.771521 3.453200 2.766521 3.597372 5.101014 5.894857 2.420995 0.000000 4.423946 4.363143 7.209033 4.775387 4.817578 7.587191 3.861871 4.728030 4.958399 2.448700 5.808627 6.092664 4.555294 1.411266 2.818652 4.703414 6.410269 0.000000 5.485253 4.930857 6.640673 4.234944 6.079394 8.218429 3.828839 4.712401 5.658626 2.455968 6.159970 5.728083 4.253123 2.830913 1.411174 5.741220 7.058640 2.445393 0.000000 5.473386 5.177670 7.494605 4.797596 5.773803 8.469837 4.355333 5.231033 5.819896 2.835357 6.549879 6.462284 4.811128 2.452610 2.445026 5.642049 7.281678 1.414088 1.413276 0.000000 3.259653 2.105349 3.251553 4.063772 5.519277 5.207512 1.103867 2.251389 3.410548 2.161023 2.616004 2.544952 3.112469 3.432139 2.623309 4.500823 4.289298 4.581551 4.017152 4.819560 0.000000 2.612646 2.100591 4.703904 6.665333 5.943301 4.093762 3.435009 4.054635 3.650865 4.595662 1.099979 4.217872 5.488766 4.923572 5.756747 4.880937 3.687690 6.265577 6.942067 7.162165 3.664377 0.000000 2.829974 2.192978 2.934899 5.628191 5.708914 3.334084 2.855728 2.997377 3.072271 4.336481 1.108031 2.645067 4.449336 5.084138 5.292805 4.527325 2.940007 6.475159 6.642926 7.150859 2.821623 1.800217 0.000000 3.363171 2.100409 4.158681 6.297821 6.607477 5.043069 2.834165 3.846995 4.164903 4.014690 1.102972 3.806748 5.178910 4.756976 4.836637 5.493947 4.486914 6.023616 6.090931 6.602772 2.533212 1.788306 1.804250 0.000000 2.384064 2.680375 6.082902 4.666568 3.637155 5.720571 2.801159 3.573067 3.270490 2.180398 4.123565 4.944367 3.985477 1.093778 3.441233 3.228042 4.603963 2.176354 3.924621 3.442866 3.793886 4.388087 4.805206 4.614543 0.000000 4.934570 4.065989 4.788902 3.611462 6.134184 7.100240 2.710863 3.527994 4.885339 2.184874 4.944480 4.088822 3.329243 3.445354 1.097584 5.444693 6.055884 3.916213 2.172462 3.436364 2.390520 5.926094 5.192431 4.765756 4.351708 0.000000 4.870024 5.021438 8.098098 5.571293 4.967732 8.065636 4.744775 5.533170 5.502473 3.438558 6.466119 6.950968 5.380789 2.171386 3.913762 5.051247 6.914962 1.095113 3.438405 2.178756 5.544661 6.773717 7.182494 6.748853 2.499866 5.011323 0.000000 6.509805 5.878667 7.178946 4.729899 7.007388 9.095783 4.694018 5.506647 6.592300 3.445776 7.016909 6.372919 4.919527 3.925885 2.174448 6.690208 7.955739 3.440107 1.094981 2.180615 4.699513 7.855744 7.446235 6.851848 5.019587 2.495853 4.346688 0.000000 6.493032 6.246102 8.545054 5.603725 6.531059 9.497796 5.450610 6.284999 6.837957 3.930699 7.620764 7.519448 5.761522 3.444181 3.438401 6.538389 8.306169 2.180635 2.179534 1.095349 5.891633 8.201374 8.242049 7.650626 4.346334 4.340814 2.511543 2.514258 0.000000 C14H9N5O 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 0 254.18269999999984 AuxInfo=1/0/N:11,20,18,19,14,15,12,13,16,17,10,7,8,9,3,4,5,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,15.1,16.1,17.1,18.1/rA:29ONN1N1N1N1CCCC3CC2C2C3C3C2C2C3C3C3HHHHHHHHH/rB:s1;;;;;s2;s7;s1s8;s7;s2;s3s8;s4s8;s10;s10;s5s9;s6s9;s14;s15;s18s19;s7;s11;s11;s11;s14;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5775756 0.2848277 0.2763328 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= 9591 NPrTT= 50533 LenC2= 8793 LenP2D= 29647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.61D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -886.208462205586 -885.318718281618 0.889743923968 -885.832773521273 -0.514055239655 -886.464902209515 -0.632128688242 -886.500314597543 -0.035412388028 -886.509376037769 -0.009061440226 -886.510136728577 -0.000760690808 -886.510544620259 -0.000407891682 -886.510574304832 -0.000029684573 -886.510583612078 -0.000009307246 -886.510480226220 0.000103385858 -886.510475639784 0.000004586436 -886.510480906750 -0.000005266966 -886.510480912440 -0.000000005690 -886.510480985736 -0.000000073297 -886.510481023560 -0.000000037824 -886.510481024853 -0.000000001292 -886.510481025109 -0.000000000256 -886.510481025123 -0.000000000014 -886.510481025114 0.000000000009 -886.510481025 20 8.820685276309e+02 -4.931589803790e+03 1.728196899520e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 402653184 MDV= 117564777 LenX= 117564777 LenY= 117516812 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184669. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.13D-14 1.11D-09 XBig12= 3.97D+02 6.37D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.13D-14 1.11D-09 XBig12= 3.04D+02 2.26D+00. 87 vectors produced by pass 2 Test12= 1.13D-14 1.11D-09 XBig12= 2.34D+00 1.59D-01. 87 vectors produced by pass 3 Test12= 1.13D-14 1.11D-09 XBig12= 3.75D-03 6.09D-03. 79 vectors produced by pass 4 Test12= 1.13D-14 1.11D-09 XBig12= 1.55D-06 9.18D-05. 23 vectors produced by pass 5 Test12= 1.13D-14 1.11D-09 XBig12= 1.44D-10 6.79D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.11D-09 XBig12= 1.41D-14 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 453 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.625 15.493 160.466 5.448 -8.209 140.818 403.365 54.548 338.424 15.413 -26.189 288.595 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2376.700S 2018-04-19T15:57:07.000+02:00 -18.86530 -14.10998 -14.06940 -14.06883 -14.06849 -14.06219 -10.09065 -10.06123 -10.01782 -10.00107 -9.99770 -9.99714 -9.99461 -9.96190 -9.94883 -9.93404 -9.92930 -9.92881 -9.92824 -9.92739 -1.04629 -0.90075 -0.89093 -0.88248 -0.87895 -0.85079 -0.83107 -0.80040 -0.74103 -0.72432 -0.69930 -0.67573 -0.61876 -0.61390 -0.57433 -0.56978 -0.55452 -0.53964 -0.51109 -0.48927 -0.47492 -0.46531 -0.44062 -0.42980 -0.41571 -0.41022 -0.39732 -0.39234 -0.37737 -0.36656 -0.36192 -0.35746 -0.35511 -0.35323 -0.34967 -0.34903 -0.34451 -0.33900 -0.33663 -0.33551 -0.33409 -0.33008 -0.32854 -0.32540 -0.30057 -0.25340 -0.24974 -0.23996 -0.12284 -0.10093 -0.09125 -0.08576 -0.06558 -0.06146 -0.05871 -0.04497 -0.03389 -0.01207 -0.00893 0.00711 0.03286 0.04748 0.04957 0.05870 0.07622 0.07856 0.08931 0.09991 0.11180 0.11513 0.11969 0.12604 0.13429 0.14498 0.15188 0.16029 0.16981 0.17866 0.18704 0.19258 0.19684 0.20124 0.21421 0.21883 0.23682 0.23986 0.25371 0.25635 0.25962 0.26752 0.27040 0.27736 0.29443 0.30466 0.31325 0.32013 0.32696 0.33428 0.33646 0.33965 0.34518 0.35955 0.36708 0.37074 0.37231 0.38484 0.39186 0.39838 0.40213 0.41931 0.42334 0.43139 0.43908 0.44445 0.45322 0.46310 0.46889 0.47711 0.49186 0.50213 0.51987 0.53660 0.54931 0.56567 0.56885 0.57368 0.58708 0.59925 0.60331 0.60369 0.61271 0.62562 0.62937 0.64413 0.64487 0.66578 0.67530 0.69653 0.69742 0.72097 0.72332 0.74682 0.75358 0.76469 0.78883 0.79870 0.82039 0.82663 0.87157 0.88682 0.89728 0.91152 0.92727 0.93809 0.96267 0.97926 0.99906 1.02818 1.03519 1.04627 1.08297 1.08638 1.10253 1.11675 1.13603 1.16258 1.18131 1.25780 1.27654 1.28501 1.30887 1.36046 1.38089 1.38946 1.41257 1.49468 1.54230 1.74890 22.26570 22.34011 22.47049 22.50501 22.51532 22.53543 22.55717 22.56719 22.61392 22.62610 22.64034 22.65933 22.67665 22.75773 31.42028 31.43552 31.46596 31.46844 31.47411 41.47673 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 O N N N N N C C C C C C C C C C C C C C H H H H H H H H H -0.197968 -0.014312 0.042246 0.052641 0.051197 0.047275 -0.356186 0.182783 0.228635 0.505773 -0.621618 -0.214115 -0.219666 -0.350330 -0.397727 -0.153269 -0.174952 -0.220809 -0.224238 -0.228988 0.288843 0.269891 0.244757 0.248006 0.271122 0.233401 0.235704 0.234925 0.236979 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N N N C C C C C C C C C C C C C C -0.197968 -0.014312 0.042246 0.052641 0.051197 0.047275 -0.067342 0.182783 0.228635 0.505773 0.141036 -0.214115 -0.219666 -0.079208 -0.164326 -0.153269 -0.174952 0.014895 0.010688 0.007991 0.00000 1.38494547e+00 -1.55964605e+00 -1.12858539e+00 2.14624688e+02 1.54930026e+01 1.60466446e+02 5.44785724e+00 -8.20876686e+00 1.40817972e+02 -4.5389 -0.0007 -0.0003 0.0004 2.5916 10.7142 24.3941 41.7342 68.9227 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0635 41.6807 68.9187 80.9811 110.0739 118.7005 119.5835 131.8953 139.2810 160.7672 183.0604 188.1716 207.8924 238.3260 271.4499 291.5226 308.3445 384.6196 400.6949 418.2913 436.2927 443.5460 447.5788 465.3090 484.6440 498.4545 522.0811 556.5250 570.7766 573.8645 602.0368 615.2769 639.7706 688.9810 704.6391 768.1747 788.9537 836.5459 856.7065 862.0175 934.5020 963.3717 979.4467 985.7524 990.9853 1005.9236 1028.1987 1031.4753 1063.1072 1078.9038 1094.4258 1116.6991 1159.8491 1178.2476 1193.3562 1198.6726 1212.7964 1231.7630 1320.4541 1354.8603 1388.9606 1421.1876 1446.3930 1457.4105 1473.9171 1485.4363 1594.8322 1613.5376 2185.6705 2190.6108 2203.0165 2206.1840 2971.4160 3056.8885 3081.7772 3115.2060 3129.5598 3136.9940 3150.6690 3164.7759 3175.7234 6.3628 4.9399 6.0427 9.9003 11.9384 10.0617 10.2953 9.2947 5.8650 4.3383 1.3494 5.1194 3.4678 5.9154 7.0767 5.7973 4.8205 7.3864 2.8416 10.4005 10.2756 7.9638 10.0265 7.3819 10.8223 6.8577 6.1339 7.4418 12.2688 12.0940 5.9842 6.4514 6.5008 5.8061 1.6953 2.7912 4.0301 4.8450 1.2499 7.4040 1.4181 4.5561 8.2017 1.4355 5.8875 1.3368 3.3468 2.5149 3.2611 5.2671 1.6957 1.5469 5.3391 1.0590 2.3527 1.1376 2.3124 1.4719 1.5475 1.4910 5.2173 1.1617 2.1059 1.0517 1.0529 2.2412 6.0072 5.9299 12.6646 12.6660 12.6573 12.6587 1.0405 1.0866 1.0934 1.0894 1.1011 1.0868 1.0921 1.0964 1.0996 0.0022 0.0051 0.0169 0.0383 0.0852 0.0835 0.0867 0.0953 0.0670 0.0661 0.0266 0.1068 0.0883 0.1980 0.3072 0.2903 0.2700 0.6438 0.2688 1.0722 1.1524 0.9231 1.1834 0.9417 1.4977 1.0039 0.9851 1.3580 2.3550 2.3466 1.2779 1.4389 1.5677 1.6239 0.4959 0.9704 1.4780 1.9977 0.5405 3.2415 0.7297 2.4913 4.6357 0.8218 3.4066 0.7970 2.0846 1.5765 2.1715 3.6124 1.1967 1.1365 4.2318 0.8662 1.9740 0.9630 2.0039 1.3158 1.5898 1.6126 5.9303 1.3824 2.5957 1.3161 1.3477 2.9136 9.0023 9.0961 35.6461 35.8114 36.1932 36.3012 5.4128 5.9827 6.1186 6.2287 6.3539 6.3012 6.3873 6.4698 6.5339 0.0129 0.2386 0.8313 0.2673 0.8042 2.1259 1.9361 5.3070 0.2003 1.2170 2.0824 1.8616 4.1900 3.8335 0.9814 8.2956 1.4258 6.6825 0.2369 0.7082 0.2510 0.9600 0.0811 3.4726 1.1026 8.1866 9.8975 11.2709 0.5495 3.7242 53.8312 0.0306 0.5089 21.9688 74.7563 34.5591 15.4204 2.8694 0.4043 5.1386 0.3494 6.7049 8.2883 0.5138 1.9745 0.1211 31.4934 2.2919 3.7392 7.1002 8.1855 10.5857 3.8507 0.3056 2.3811 6.4628 28.8957 0.1179 11.5314 2.0674 1.0265 9.2955 9.8270 21.6889 19.8309 10.0848 1.2098 0.2724 3.5306 3.6524 0.7893 2.9871 21.4335 4.0776 13.7113 7.8660 3.6627 1.0553 16.0706 15.9304 11.6591 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.03 0.06 0.00 0.01 0.05 -0.02 0.08 0.06 0.11 0.10 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