Gaussian 09 GINC-KIMIK2062 CBGUSER 000048173 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11859999999996 0 1 AuxInfo=1/0/N:15,12,14,8,11,7,9,10,13,6,4,5,1,2,3/E:(7,8)(11,12)(13,14)/CRV:3.3,5.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:29O1O1O1NNCCCC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s4s6;s2s5s6;s6;s8;s3s4s5;s11;s14;s7;s7;s8;s8;s11;s4;s5;s12;s12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31867.inp" -scrdir="/scratch/" chk=000048173.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 000048173 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 12 12 12 14 14 15 15 15 9 10 13 9 13 21 10 13 22 7 9 10 11 8 16 17 12 18 19 14 20 23 24 25 15 26 27 28 29 1.2329 1.2327 1.2324 1.3838 1.3866 1.0163 1.3838 1.3868 1.0163 1.5346 1.5192 1.52 1.5031 1.5223 1.0989 1.0985 1.5202 1.0956 1.0953 1.3407 1.0881 1.0947 1.0947 1.0947 1.4927 1.0865 1.0943 1.0946 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 10 10 13 7 7 7 9 9 10 6 6 6 8 8 16 7 7 7 12 12 18 1 1 4 2 2 5 6 6 14 8 8 8 23 23 24 3 3 4 11 11 15 14 14 14 27 27 28 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 13 21 21 13 22 22 9 10 11 10 11 11 8 16 17 16 17 17 12 18 19 18 19 19 4 6 6 5 6 6 14 20 20 23 24 25 24 25 25 4 5 5 15 26 26 27 28 29 28 29 29 127.6072 116.1968 116.195 127.5868 116.2175 116.1952 108.5938 108.2766 110.8847 117.5412 105.5428 105.9207 111.0064 110.4333 110.8388 108.9634 109.2943 106.1697 110.9966 110.8979 111.306 108.346 107.9578 107.1841 121.7971 122.2753 115.9227 121.7986 122.2767 115.9194 123.8332 117.6845 118.482 111.0532 111.068 110.2586 108.3334 108.0092 108.0057 122.3212 122.3016 115.377 123.8413 120.2103 115.9483 109.8849 112.33 109.8922 108.1491 108.3271 108.1516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 21 21 9 9 21 21 13 13 22 22 10 10 22 22 9 9 9 10 10 10 11 11 11 7 7 10 10 11 11 7 7 9 9 11 11 7 7 9 9 10 10 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 6 6 20 20 11 11 11 26 26 26 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 16 17 8 16 17 8 16 17 1 4 1 4 1 4 2 5 2 5 2 5 14 20 14 20 14 20 12 18 19 12 18 19 12 18 19 23 24 25 23 24 25 23 24 25 15 26 15 26 27 28 29 27 28 29 -179.5907 1.1909 0.023 -179.1954 179.9829 0.178 0.3692 -179.4357 179.8047 -1.0131 0.0609 179.2431 179.9186 -0.2765 -0.3375 179.4673 61.5599 -59.4062 -176.78 -67.1131 171.9208 54.547 177.0883 56.1222 -61.2516 55.1244 -125.6613 178.3953 -2.3904 -63.8203 115.394 -55.0785 125.7436 -178.51 2.3121 63.9084 -115.2695 -177.4068 2.7592 -59.9967 120.1692 65.3425 -114.4915 -178.994 60.5139 -58.7188 -57.1655 -177.6577 63.1096 58.4469 -62.0453 178.722 -60.159 60.4697 -179.8421 61.833 -177.5382 -57.85 177.598 -61.7733 57.9149 179.9619 -0.1291 -0.2053 179.7037 -120.4796 -0.0381 120.4115 59.6078 -179.9507 -59.5011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 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= 7021 NPrTT= 35868 LenC2= 6574 LenP2D= 22322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.69D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00334 0.00390 0.00438 0.00487 0.00573 0.00852 0.01680 0.01734 0.01846 0.01865 0.01957 0.02660 0.02954 0.03644 0.03714 0.03800 0.03995 0.04825 0.04975 0.05345 0.05598 0.05629 0.06336 0.07161 0.07369 0.08172 0.08428 0.09019 0.12049 0.12328 0.13153 0.15527 0.15936 0.15984 0.15992 0.16006 0.16037 0.16067 0.16114 0.16280 0.16404 0.18433 0.21453 0.22228 0.22931 0.23110 0.23548 0.24786 0.24975 0.25689 0.27603 0.28758 0.29914 0.30095 0.30545 0.31712 0.33490 0.33857 0.33996 0.34190 0.34265 0.34277 0.34294 0.34319 0.34349 0.34372 0.34568 0.34817 0.35468 0.37177 0.44237 0.44938 0.45000 0.46245 0.47846 0.48832 0.61069 0.88165 0.89583 0.90412 RFO step: Lambda=-2.19337629D-07. 1 2 3 0.00160281 0.00000192 0.00000000 0.00000127 0.00000041 0.00000041 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 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 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 2.37801 2.37613 2.37228 2.66090 2.65617 1.93800 2.65748 2.65607 1.93785 2.96448 2.90249 2.91917 2.92412 2.91996 2.08775 2.08888 2.91774 2.09422 2.09446 2.56347 2.07770 2.08982 2.08979 2.08810 2.85584 2.07656 2.09224 2.08583 2.09244 2.22846 2.03766 2.01613 2.22431 2.04101 2.01781 1.90761 1.90454 1.89890 1.99922 1.91953 1.83091 1.99831 1.86289 1.87465 1.92191 1.91566 1.88651 1.94462 1.91693 1.91693 1.90532 1.90626 1.87231 2.08720 2.14792 2.04762 2.09623 2.13548 2.05050 2.21727 1.96493 2.10019 1.93580 1.93700 1.94195 1.88251 1.88206 1.88211 2.14426 2.14454 1.99425 2.16065 2.09249 2.02977 1.93381 1.95326 1.93412 1.88928 1.86101 1.88913 -3.05060 0.12235 0.04192 -3.06832 3.13189 0.00745 0.03885 -3.08559 3.09823 -0.08980 -0.03117 3.06398 3.13396 -0.02480 -0.01969 3.10474 1.12536 -1.00602 -3.02583 -1.07312 3.07868 1.05887 -3.06152 1.09028 -0.92953 0.81138 -2.36275 2.95438 -0.21975 -1.27222 1.83684 -0.83854 2.35061 -2.98320 0.20595 1.19367 -1.90037 -1.80041 1.29828 0.28850 -2.89601 2.44669 -0.73781 -3.13632 1.03345 -1.02173 -1.03743 3.13234 1.07716 1.03737 -1.07605 -3.13123 -1.04364 1.04865 -3.13865 1.07654 -3.11435 -1.01847 3.11874 -1.07216 1.02372 3.09741 -0.01819 0.00173 -3.11388 -2.09760 0.01285 2.12334 1.01886 3.12931 -1.04339 0.00007 0.00005 0.00004 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00005 -0.00002 0.00000 -0.00015 -0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00011 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00004 -0.00004 0.00000 0.00000 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00001 -0.00017 0.00008 0.00009 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00007 0.00002 -0.00001 0.00008 -0.00002 -0.00002 0.00000 -0.00009 -0.00001 0.00010 -0.00010 0.00004 -0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00002 -0.00003 0.00005 -0.00006 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00009 -0.00009 -0.00013 0.00016 0.00008 -0.00009 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00007 0.00000 -0.00005 0.00001 0.00000 0.00002 -0.00002 -0.00010 0.00006 0.00004 -0.00007 -0.00011 0.00018 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00010 0.00000 -0.00012 0.00009 -0.00001 -0.00004 0.00001 -0.00002 -0.00002 0.00073 0.00081 -0.00011 -0.00002 -0.00046 -0.00034 0.00037 0.00049 0.00039 0.00029 -0.00003 -0.00013 -0.00014 -0.00025 0.00027 0.00015 0.00021 0.00022 0.00022 0.00033 0.00035 0.00035 0.00010 0.00011 0.00011 -0.00050 -0.00059 -0.00058 -0.00067 -0.00053 -0.00062 0.00001 0.00012 0.00009 0.00020 0.00019 0.00030 -0.00078 -0.00084 -0.00082 -0.00087 -0.00090 -0.00095 0.00023 0.00026 0.00022 0.00017 0.00020 0.00016 0.00019 0.00022 0.00018 0.00025 0.00025 0.00024 0.00021 0.00021 0.00020 0.00019 0.00019 0.00018 -0.00013 0.00044 -0.00007 0.00050 0.00034 0.00041 0.00034 -0.00020 -0.00014 -0.00020 0.00005 0.00005 0.00003 -0.00002 0.00001 0.00000 -0.00010 0.00004 0.00001 0.00017 -0.00007 0.00001 -0.00033 -0.00008 0.00005 -0.00007 0.00002 0.00002 0.00004 -0.00015 0.00006 0.00000 -0.00003 0.00001 -0.00003 0.00007 0.00000 0.00001 0.00003 -0.00006 -0.00001 0.00004 0.00000 -0.00013 0.00015 0.00017 -0.00029 0.00012 0.00004 -0.00016 0.00012 -0.00019 -0.00008 -0.00007 0.00023 0.00001 0.00012 -0.00008 0.00001 -0.00005 0.00008 0.00007 -0.00002 0.00004 -0.00004 -0.00001 0.00015 -0.00024 0.00008 -0.00057 0.00026 0.00030 -0.00005 -0.00002 0.00003 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00002 0.00014 -0.00021 0.00007 -0.00006 0.00009 0.00003 -0.00002 0.00000 -0.00005 0.00095 0.00146 0.00016 0.00067 -0.00078 -0.00096 0.00000 -0.00018 0.00207 0.00196 0.00047 0.00036 -0.00108 -0.00090 0.00051 0.00069 0.00148 0.00138 0.00132 0.00151 0.00141 0.00135 0.00146 0.00136 0.00130 0.00049 -0.00003 0.00028 -0.00025 0.00034 -0.00019 -0.00133 -0.00123 -0.00136 -0.00126 -0.00127 -0.00117 0.00300 0.00275 0.00318 0.00294 0.00321 0.00297 0.00016 0.00011 0.00016 0.00009 0.00004 0.00008 0.00037 0.00032 0.00037 0.00050 0.00045 0.00051 0.00051 0.00046 0.00052 0.00057 0.00052 0.00058 -0.00004 -0.00043 0.00023 -0.00016 -0.00064 -0.00064 -0.00062 -0.00027 -0.00027 -0.00025 -0.00001 0.00007 0.00002 0.00005 -0.00001 -0.00002 -0.00010 -0.00005 0.00000 0.00027 -0.00017 0.00004 -0.00034 -0.00006 0.00001 -0.00006 0.00001 0.00000 0.00001 -0.00010 0.00001 -0.00001 -0.00003 0.00001 -0.00008 0.00008 -0.00001 0.00000 0.00001 -0.00006 -0.00002 0.00002 -0.00001 -0.00015 0.00018 0.00016 -0.00029 0.00021 -0.00005 -0.00029 0.00028 -0.00011 -0.00017 -0.00006 0.00022 -0.00003 0.00015 -0.00008 -0.00002 0.00002 0.00007 0.00002 -0.00001 0.00004 -0.00002 -0.00003 0.00005 -0.00018 0.00012 -0.00064 0.00015 0.00048 -0.00003 -0.00003 0.00006 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00025 -0.00021 -0.00005 0.00004 0.00007 -0.00002 -0.00001 -0.00002 -0.00007 0.00167 0.00227 0.00005 0.00065 -0.00124 -0.00130 0.00037 0.00031 0.00246 0.00225 0.00044 0.00023 -0.00121 -0.00115 0.00078 0.00084 0.00169 0.00160 0.00154 0.00185 0.00176 0.00170 0.00156 0.00147 0.00141 -0.00001 -0.00063 -0.00031 -0.00092 -0.00019 -0.00080 -0.00132 -0.00111 -0.00127 -0.00106 -0.00107 -0.00086 0.00222 0.00192 0.00236 0.00207 0.00231 0.00202 0.00039 0.00037 0.00038 0.00026 0.00023 0.00025 0.00057 0.00054 0.00055 0.00075 0.00070 0.00075 0.00072 0.00067 0.00072 0.00076 0.00071 0.00077 -0.00017 0.00001 0.00016 0.00034 -0.00030 -0.00024 -0.00028 -0.00047 -0.00041 -0.00046 2.37800 2.37620 2.37230 2.66095 2.65616 1.93798 2.65738 2.65602 1.93785 2.96475 2.90232 2.91921 2.92378 2.91990 2.08776 2.08882 2.91775 2.09422 2.09447 2.56337 2.07771 2.08982 2.08976 2.08810 2.85576 2.07663 2.09223 2.08582 2.09245 2.22839 2.03764 2.01614 2.22431 2.04085 2.01798 1.90777 1.90424 1.89911 1.99917 1.91924 1.83119 1.99821 1.86272 1.87459 1.92213 1.91563 1.88666 1.94453 1.91691 1.91695 1.90539 1.90628 1.87230 2.08724 2.14789 2.04758 2.09628 2.13529 2.05062 2.21664 1.96508 2.10067 1.93577 1.93696 1.94201 1.88250 1.88205 1.88214 2.14425 2.14455 1.99425 2.16090 2.09228 2.02973 1.93385 1.95333 1.93410 1.88927 1.86099 1.88907 -3.04893 0.12461 0.04197 -3.06768 3.13065 0.00615 0.03922 -3.08528 3.10069 -0.08755 -0.03073 3.06421 3.13274 -0.02595 -0.01891 3.10558 1.12705 -1.00442 -3.02429 -1.07128 3.08044 1.06057 -3.05997 1.09175 -0.92812 0.81137 -2.36338 2.95407 -0.22068 -1.27240 1.83604 -0.83987 2.34950 -2.98447 0.20489 1.19259 -1.90123 -1.79819 1.30019 0.29086 -2.89394 2.44901 -0.73579 -3.13593 1.03382 -1.02135 -1.03717 3.13257 1.07741 1.03793 -1.07551 -3.13067 -1.04289 1.04935 -3.13790 1.07727 -3.11368 -1.01775 3.11950 -1.07145 1.02449 3.09725 -0.01818 0.00189 -3.11354 -2.09790 0.01262 2.12305 1.01839 3.12890 -1.04385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000028 0.006635 0.001603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.645567e-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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 12 12 12 14 14 15 15 15 9 10 13 9 13 21 10 13 22 7 9 10 11 8 16 17 12 18 19 14 20 23 24 25 15 26 27 28 29 1.2584 1.2574 1.2554 1.4081 1.4056 1.0255 1.4063 1.4055 1.0255 1.5687 1.5359 1.5448 1.5474 1.5452 1.1048 1.1054 1.544 1.1082 1.1083 1.3565 1.0995 1.1059 1.1059 1.105 1.5112 1.0989 1.1072 1.1038 1.1073 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 9 9 13 10 10 13 7 7 7 9 9 10 6 6 6 8 8 16 7 7 7 12 12 18 1 1 4 2 2 5 6 6 14 8 8 8 23 23 24 3 3 4 11 11 15 14 14 14 27 27 28 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 13 21 21 13 22 22 9 10 11 10 11 11 8 16 17 16 17 17 12 18 19 18 19 19 4 6 6 5 6 6 14 20 20 23 24 25 24 25 25 4 5 5 15 26 26 27 28 29 28 29 29 127.6811 116.7493 115.5156 127.4437 116.9411 115.6118 109.2979 109.1218 108.799 114.5468 109.9811 104.9034 114.4949 106.7356 107.4094 110.1174 109.759 108.0892 111.4182 109.8321 109.8318 109.1667 109.2205 107.2753 119.5878 123.0665 117.3198 120.1053 122.3538 117.4848 127.0405 112.5822 120.3323 110.913 110.9819 111.2656 107.8598 107.8342 107.8368 122.8569 122.8732 114.2622 123.7964 119.8907 116.2974 110.7992 111.9134 110.817 108.2478 106.6282 108.2394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 21 21 9 9 21 21 13 13 22 22 10 10 22 22 9 9 9 10 10 10 11 11 11 7 7 10 10 11 11 7 7 9 9 11 11 7 7 9 9 10 10 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 6 6 20 20 11 11 11 26 26 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 16 17 8 16 17 8 16 17 1 4 1 4 1 4 2 5 2 5 2 5 14 20 14 20 14 20 12 18 19 12 18 19 12 18 19 23 24 25 23 24 25 23 24 25 15 26 15 26 27 28 29 27 28 -174.7867 7.0099 2.4016 -175.8019 179.4438 0.4268 2.226 -176.791 177.5154 -5.1454 -1.7861 175.5531 179.5624 -1.4207 -1.1282 177.8887 64.4784 -57.6407 -173.3674 -61.4854 176.3955 60.6687 -175.4123 62.4686 -53.2582 46.4885 -135.3757 169.2733 -12.5909 -72.8927 105.2431 -48.045 134.6799 -170.9248 11.8001 68.3921 -108.883 -103.1557 74.3858 16.5296 -165.929 140.1853 -42.2733 -179.6979 59.2123 -58.5406 -59.4406 179.4696 61.7168 59.4367 -61.6531 -179.406 -59.7961 60.0833 -179.8316 61.6814 -178.4391 -58.354 178.6904 -61.4301 58.655 177.4688 -1.0422 0.099 -178.412 -120.1837 0.7364 121.6582 58.3763 179.2964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11859999999996 AuxInfo=1/0/N:15,12,14,8,11,7,9,10,13,6,4,5,1,2,3/E:(7,8)(11,12)(13,14)/CRV:3.3,5.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:29O1O1O1NNCCCC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s4s6;s2s5s6;s6;s8;s3s4s5;s11;s14;s7;s7;s8;s8;s11;s4;s5;s12;s12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.805170 0.000000 4.582288 4.582167 0.000000 2.287536 4.061253 2.295357 0.000000 4.061672 2.287411 2.295345 2.343924 0.000000 2.414222 2.414841 4.138941 2.461924 2.462560 0.000000 2.929280 2.923067 5.247761 3.550438 3.547303 1.534609 0.000000 3.435199 3.522551 5.030760 3.626082 3.665106 2.519398 1.522315 0.000000 1.232889 3.742597 3.594669 1.383800 2.829714 1.519236 2.479897 2.953274 0.000000 3.742828 1.232744 3.594548 2.829421 1.383782 1.520041 2.475606 3.007613 2.598881 0.000000 2.917165 2.926061 5.056545 3.402524 3.407568 1.503077 2.501768 3.849979 2.406471 2.413132 0.000000 4.550815 4.638732 6.475281 5.087198 5.124024 3.870690 2.507392 1.520232 4.332033 4.381353 5.008203 0.000000 3.591454 3.591408 1.232400 1.386569 1.386798 2.906579 4.054502 4.004948 2.485814 2.485785 3.881731 5.501198 0.000000 3.477261 3.559294 4.968382 3.598238 3.639265 2.510099 3.782473 5.014189 2.968170 3.021388 1.340670 6.274337 3.958568 0.000000 4.631537 4.699471 6.305889 5.012362 5.045356 3.904513 4.988535 6.345080 4.355183 4.395470 2.500926 7.489954 5.379999 1.492733 0.000000 2.680744 3.920544 5.967447 3.995352 4.466664 2.177169 1.098891 2.147613 2.719800 3.438388 2.728156 2.715018 4.776863 4.007655 5.044369 0.000000 3.950948 2.631701 5.929466 4.455130 3.950681 2.181994 1.098496 2.151565 3.447678 2.681093 2.774321 2.730233 4.744090 4.069284 5.116419 1.756867 0.000000 4.122956 3.052025 4.601826 3.696214 3.146601 2.779234 2.169741 1.095642 3.359590 2.669410 4.183579 2.135431 3.680495 5.234662 6.619300 3.067149 2.511635 0.000000 2.917605 4.214293 4.635168 3.110358 3.764693 2.770983 2.174550 1.095255 2.594891 3.424917 4.150491 2.130120 3.708071 5.181449 6.559692 2.519611 3.073225 1.763259 0.000000 3.456613 3.399475 6.104564 4.369545 4.348670 2.227770 2.599205 4.105608 3.213090 3.180608 1.088112 4.992995 4.907797 2.091109 2.705755 2.555660 2.596765 4.570896 4.548846 0.000000 2.485784 5.076267 2.497468 1.016266 3.254095 3.379812 4.358980 4.315281 2.046789 3.845041 4.210743 5.686304 2.049249 4.287315 5.598358 4.648109 5.335890 4.463578 3.595516 5.145807 0.000000 5.076662 2.486043 2.497351 3.254052 1.016259 3.380646 4.354717 4.372566 3.845322 2.046990 4.217714 5.743888 2.049450 4.346866 5.649366 5.342628 4.593234 3.658497 4.555797 5.114879 4.077013 0.000000 5.287956 4.484377 7.049821 5.771472 5.427834 4.196574 2.768574 2.169109 4.971370 4.523297 5.179892 1.094666 6.041740 6.479933 7.605891 3.072386 2.535366 2.494437 3.053497 5.024436 6.479643 5.941036 0.000000 4.403537 5.346179 7.067291 5.408316 5.806489 4.187810 2.771276 2.169312 4.482984 5.006086 5.149628 1.094689 6.054348 6.432603 7.549701 2.521835 3.095870 3.057611 2.488218 5.001736 5.907049 6.531812 1.774962 0.000000 5.197113 5.315466 6.648333 5.495462 5.548302 4.672219 3.459822 2.159136 4.957900 5.024360 5.934371 1.094672 5.820765 7.148733 8.432144 3.722533 3.733953 2.456752 2.451012 6.016361 5.998625 6.083050 1.771315 1.771295 0.000000 3.549293 3.684879 4.115072 3.062056 3.141669 2.741807 4.219304 5.214666 2.866188 2.958372 2.108063 6.608708 3.254328 1.086546 2.197319 4.578635 4.636042 5.300916 5.242279 3.063126 3.686110 3.800517 6.908046 6.858234 7.371962 0.000000 4.705747 5.615902 6.555397 5.209120 5.634094 4.515436 5.640680 6.942223 4.626159 5.147152 3.206462 8.109187 5.721783 2.129983 1.094261 5.573842 5.918517 7.289735 7.007067 3.461742 5.614964 6.288004 8.334208 8.082217 9.026247 2.544295 0.000000 4.922086 4.942799 7.127295 5.654886 5.665649 4.159522 4.949406 6.413653 4.779282 4.791838 2.657144 7.385955 6.107622 2.160545 1.094585 4.864307 4.934178 6.784069 6.731957 2.399003 6.278824 6.295427 7.407447 7.356047 8.395895 3.105127 1.772487 0.000000 5.534672 4.795199 6.512942 5.567764 5.224919 4.515621 5.660868 6.977287 5.089626 4.667323 3.206198 8.158406 5.687731 2.130094 1.094287 5.866357 5.670138 7.105738 7.259191 3.459423 6.196278 5.652746 8.194504 8.324588 9.080116 2.543784 1.774238 1.772535 0.000000 0.6344062 0.5425180 0.4314685 -10.07358 -10.03834 -10.03829 -9.95009 -9.91556 -9.91454 -9.90771 -9.89798 -9.89656 -9.88348 -1.03141 -0.99996 -0.99919 -0.91234 -0.87588 -0.79000 -0.73307 -0.70287 -0.65269 -0.63228 -0.62447 -0.61859 -0.56313 -0.54244 -0.52785 -0.50914 -0.47422 -0.47225 -0.43049 -0.42781 -0.42043 -0.40792 -0.39629 -0.39126 -0.38304 -0.37821 -0.37671 -0.36981 -0.35125 -0.33893 -0.33584 -0.32395 -0.31258 -0.29590 -0.29466 -0.27635 -0.27120 -0.26932 -0.25252 -0.23745 -0.22155 -0.09165 -0.05539 -0.03201 0.00097 0.04245 0.06996 0.07706 0.08646 0.09274 0.10215 0.11310 0.12278 0.12771 0.13189 0.13997 0.14890 0.15177 0.16084 0.16199 0.16439 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13248 0.85916 0.97475 0.84571 1.01647 1.26125 1.11570 0.34899 0.39361 0.23258 1.13248 0.85917 0.97474 0.84576 1.01666 1.27010 1.10675 0.35034 0.40168 0.22539 1.13249 0.85921 0.97538 0.83787 1.03855 1.04163 1.31595 0.36695 0.20421 0.43676 1.15913 0.83102 0.83412 0.70145 1.15586 0.99907 0.99681 0.46464 0.05428 0.16478 1.15913 0.83103 0.83411 0.70134 1.15621 1.00025 0.99531 0.46452 0.06236 0.15684 1.17420 0.81381 0.73060 0.53777 0.91274 0.89916 0.85411 0.03850 0.00847 -0.05026 1.17425 0.81413 0.72431 0.66735 0.83987 0.88525 0.95574 0.04881 0.14725 0.25202 1.17421 0.81420 0.72212 0.61761 0.86934 0.89175 0.92997 0.03872 0.14728 0.17681 1.17449 0.81389 0.79082 0.25065 0.73078 0.85120 0.92229 0.17299 0.06322 0.10696 1.17449 0.81389 0.79093 0.24524 0.73101 0.85354 0.91967 0.16783 0.06732 0.10232 1.17439 0.81392 0.75519 0.46811 0.90480 0.91416 0.79153 0.00963 0.13923 0.24472 1.17420 0.81432 0.72501 0.68365 0.88944 0.90922 0.92802 0.15786 0.19679 0.22675 1.17439 0.81444 0.79642 0.09954 0.78982 0.88469 0.86435 0.14325 0.07093 0.21042 1.17441 0.81408 0.75663 0.46669 0.92974 0.92397 0.74847 -0.00062 0.07256 0.22164 1.17417 0.81432 0.72682 0.71776 0.90477 0.91332 0.93034 0.17700 0.19125 0.20689 0.51275 0.23986 0.51261 0.23538 0.52070 0.25914 0.52091 0.25352 0.51706 0.23620 0.48439 0.15128 0.48443 0.15158 0.51484 0.26881 0.51470 0.26806 0.51533 0.26268 0.52411 0.26128 0.51099 0.25832 0.51343 0.25568 0.51106 0.25885 -0.3790 0.7516 0.0154 0.8419 -80.4772 -95.6219 -99.5549 -2.2849 -0.1493 -0.1428 11.4075 -3.7372 -7.6703 -2.2849 -0.1493 -0.1428 -25.4133 48.1943 2.3785 0.6025 1.1655 0.4109 -5.3441 -38.9329 -2.9469 -0.3668 -1886.5621 -1599.9358 -816.5922 -32.1749 0.0678 -42.3881 6.1544 -1.4215 -2.4864 -545.8254 -438.9805 -307.1349 0.4793 1.2983 10.0094 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 0 196.11859999999996 AuxInfo=1/0/N:15,12,14,8,11,7,9,10,13,6,4,5,1,2,3/E:(7,8)(11,12)(13,14)/CRV:3.3,5.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:29O1O1O1NNCCCC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s4s6;s2s5s6;s6;s8;s3s4s5;s11;s14;s7;s7;s8;s8;s11;s4;s5;s12;s12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.862681 0.000000 4.641027 4.646231 0.000000 2.305656 4.097278 2.337995 0.000000 4.101343 2.309227 2.338130 2.361096 0.000000 2.460029 2.458905 4.241027 2.515348 2.523698 0.000000 2.943993 2.946404 5.483694 3.699616 3.699331 1.568736 0.000000 3.498053 3.460746 5.492233 3.964393 3.934018 2.618880 1.545178 0.000000 1.258390 3.763806 3.659399 1.408086 2.848763 1.535930 2.532306 3.115143 0.000000 3.768622 1.257393 3.656142 2.843039 1.406279 1.544759 2.536703 3.085680 2.591664 0.000000 3.145506 3.005977 5.088076 3.462033 3.423016 1.547379 2.533730 3.944937 2.525416 2.451570 0.000000 4.622479 4.606232 7.005038 5.452897 5.431341 3.977704 2.552244 1.544003 4.507391 4.492247 5.081683 0.000000 3.633671 3.635225 1.255355 1.405583 1.405532 2.986678 4.250478 4.394369 2.525467 2.521226 3.912896 5.932161 0.000000 3.138542 4.338301 5.622944 3.846799 4.400311 2.600660 3.513825 4.930417 2.933892 3.675828 1.356532 5.996465 4.551573 0.000000 4.567268 5.320492 6.837864 5.258908 5.619711 3.999294 4.783793 6.279506 4.438650 4.883887 2.530749 7.220050 5.849739 1.511244 0.000000 2.627289 3.968161 6.116372 4.058429 4.558145 2.163242 1.104790 2.186877 2.704156 3.472426 2.742810 2.796613 4.889736 3.332991 4.541314 0.000000 3.958662 2.668196 6.145834 4.570854 4.093240 2.172664 1.105388 2.182727 3.470648 2.742427 2.675938 2.791302 4.916252 3.784536 4.815247 1.789081 0.000000 4.191782 2.913155 5.130668 4.057960 3.452783 2.866037 2.185776 1.108213 3.516309 2.731524 4.245555 2.176152 4.121759 5.394575 6.726118 3.101779 2.530904 0.000000 2.971660 4.135276 5.095125 3.472546 3.992094 2.860867 2.185867 1.108339 2.765796 3.463244 4.291468 2.176943 4.090249 5.092840 6.537899 2.536465 3.099178 1.784953 0.000000 4.198180 2.644675 5.629108 4.314348 3.690748 2.215818 2.924135 4.322443 3.489871 2.572635 1.099472 5.339865 4.489150 2.134348 2.769458 3.306550 2.634783 4.457665 4.887435 0.000000 2.497749 5.120209 2.532006 1.025545 3.278238 3.438326 4.512607 4.675323 2.081910 3.867478 4.285776 6.089655 2.066221 4.428295 5.790002 4.712916 5.458999 4.851268 3.995577 5.212738 0.000000 5.124087 2.507796 2.533589 3.279143 1.025464 3.447881 4.515200 4.639144 3.873423 2.082294 4.223901 6.065285 2.067168 5.240262 6.341298 5.451747 4.756004 3.964267 4.775047 4.291781 4.107517 0.000000 5.351920 4.467019 7.562902 6.106716 5.738642 4.286847 2.811806 2.196795 5.123765 4.645774 5.191957 1.105887 6.455832 6.195855 7.278472 3.156331 2.596299 2.537502 3.103354 5.225900 6.847177 6.277185 0.000000 4.462381 5.348345 7.539931 5.735646 6.080603 4.286442 2.815142 2.197654 4.642660 5.113323 5.233526 1.105869 6.437234 5.938767 7.109112 2.606053 3.156995 3.103292 2.537758 5.601443 6.270701 6.820459 1.787756 0.000000 5.300101 5.264549 7.298776 5.944583 5.909223 4.808786 3.519547 2.200562 5.179928 5.151005 6.043115 1.104973 6.342040 6.976727 8.253817 3.813471 3.806331 2.520855 2.523662 6.317711 6.504486 6.459814 1.786741 1.786756 0.000000 2.446799 4.975504 5.465300 3.482645 4.629138 2.850353 3.742502 4.994532 2.589388 4.100722 2.129179 6.077756 4.457857 1.098866 2.227736 3.386062 4.279828 5.571053 4.923310 3.108737 3.844556 5.556900 6.456822 5.910081 6.994954 0.000000 4.848725 6.125051 7.717750 5.945556 6.517458 4.624196 5.141079 6.640944 4.979305 5.697220 3.253512 7.407249 6.696321 2.167477 1.107165 4.675721 5.174331 7.227162 6.884502 3.535532 6.401343 7.295990 7.465268 7.138176 8.466180 2.586587 0.000000 5.295259 5.042217 7.182110 5.790532 5.708401 4.226524 4.932105 6.453410 4.985682 4.863790 2.679764 7.340473 6.179019 2.178815 1.103772 4.844171 4.722038 6.786625 6.876591 2.454631 6.448621 6.308248 7.239356 7.328393 8.392087 3.137631 1.791493 0.000000 5.015239 5.938980 6.830490 5.454142 5.917262 4.651387 5.644766 7.083003 4.870662 5.414168 3.261701 8.131341 5.990710 2.167781 1.107271 5.443481 5.761877 7.478203 7.241035 3.550211 5.868030 6.589996 8.251551 8.041264 9.130640 2.595195 1.775806 1.791484 0.000000 0.5582372 0.5411850 0.3978710 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= 175 175 175 175 175 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 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= 7021 NPrTT= 35868 LenC2= 6531 LenP2D= 21990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.88D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -723.272544105286 -723.379343687963 -0.106799582677 -723.578554158305 -0.199210470342 -722.531023745717 1.047530412588 -723.670419740261 -1.139395994543 -723.735152733305 -0.064732993045 -723.750062772833 -0.014910039527 -723.751016675116 -0.000953902284 -723.751049284865 -0.000032609749 -723.751035712569 0.000013572296 -723.751035671821 0.000000040747 -723.751035943343 -0.000000271522 -723.751036062776 -0.000000119432 -723.751036081511 -0.000000018735 -723.751036082458 -0.000000000947 -723.751036082549 -0.000000000091 -723.751036082547 0.000000000002 -723.751036082541 0.000000000006 -723.751036083 18 7.213735922272e+02 -3.791163671233e+03 1.295370163488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49090889e-01 2.95706543e-01 6.05413347e-03 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003746352 0.011794396 0.032021987 0.003587006 0.010812730 -0.032723883 -0.004791238 -0.036591750 0.000825091 -0.000814136 -0.003117557 0.009754595 -0.000873016 -0.003624557 -0.009433612 0.001486148 0.008338362 -0.000899252 0.007449797 0.001809326 0.002242219 0.007283953 0.002402945 -0.000728424 0.002649747 -0.002482108 -0.022623745 0.002036407 -0.001548624 0.023311822 -0.007455615 0.013684032 -0.001362375 0.006410251 -0.000765888 -0.000266429 0.002499601 0.011527645 -0.000521199 -0.006847556 0.003672879 -0.000403904 -0.000143230 -0.000187699 -0.000003474 -0.003927409 0.000726882 0.005492079 -0.004160255 0.000020918 -0.005801498 -0.001757271 -0.005648523 -0.006274009 -0.002818191 -0.004775060 0.006601587 0.003935431 0.005750057 -0.000519486 -0.001251890 -0.006246897 0.005793347 -0.001354537 -0.006455377 -0.005497571 0.001263260 0.004478151 -0.005560418 0.000716808 0.004845347 0.005160674 0.007106874 -0.002123469 0.000292905 -0.001970955 -0.010350720 0.000930963 -0.006969694 -0.000339691 0.005413267 0.002309994 0.005286985 -0.000372972 -0.007346636 -0.000892733 -0.004848285 0.036591750 0.008716288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -723.766415291755 -723.766454384378 -0.000039092623 -723.766454375693 0.000000008685 -723.766454522837 -0.000000147144 -723.766454634885 -0.000000112049 -723.766454640248 -0.000000005363 -723.766454640596 -0.000000000348 -723.766454640601 -0.000000000005 -723.766454640635 -0.000000000034 -723.766454641 9 7.203725928756e+02 -3.740371192900e+03 1.270657582904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 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 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 -18.779702 -18.778013 -18.777438 -14.076884 -14.076604 -10.076024 -10.045608 -10.045213 -9.964989 -9.923634 -9.919910 -9.910459 -9.902072 -9.901505 -9.887229 -1.017766 -0.990545 -0.988437 -0.902833 -0.866527 -0.778152 -0.722078 -0.697121 -0.646489 -0.625723 -0.617086 -0.614320 -0.559742 -0.538869 -0.522967 -0.502370 -0.468426 -0.461968 -0.427522 -0.418536 -0.410682 -0.403211 -0.399532 -0.391967 -0.380655 -0.374258 -0.371722 -0.365865 -0.346799 -0.339054 -0.334052 -0.323995 -0.308951 -0.300924 -0.293042 -0.273583 -0.270242 -0.268634 -0.256556 -0.230932 -0.229112 -0.101142 -0.068695 -0.032213 -0.007083 0.038498 0.060117 0.075672 0.083988 0.095315 0.103957 0.109880 0.120761 0.122334 0.130029 0.137471 0.140580 0.144442 0.150874 0.157258 0.162437 0.169367 0.176927 0.183361 0.184815 0.203461 0.206108 0.219800 0.223279 0.230480 0.243644 0.247038 0.251061 0.262252 0.266225 0.279652 0.287749 0.293454 0.302853 0.307091 0.310641 0.322759 0.335363 0.341281 0.359347 0.372029 0.386574 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3.053020 2.598621 2.689338 2.551311 2.539511 2.611299 2.747752 2.693882 2.724542 2.918274 2.861884 2.872766 2.662211 2.849638 3.120654 3.690755 3.247094 3.067914 5.115626 5.208381 5.300236 57.398231 57.401107 57.398094 57.405484 57.411444 57.398421 57.398533 57.391603 57.374775 57.398491 80.074069 80.076567 105.846466 105.842367 105.839992 7.203725928756D+02 PT4481.400S 2017-05-13T12:10:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.180698 -0.183081 -0.209001 -0.361164 -0.361108 0.080904 -0.508986 -0.382022 0.122725 0.133769 -0.215677 -0.705266 0.151762 -0.107573 -0.756626 0.247385 0.252009 0.220160 0.225570 0.246743 0.364334 0.363990 0.216345 0.217242 0.221986 0.214608 0.230690 0.230884 0.230095 0.00000 -10.07602 -10.04561 -10.04521 -9.96499 -9.92363 -9.91991 -9.91046 -9.90207 -9.90151 -9.88723 -1.01777 -0.99055 -0.98844 -0.90283 -0.86653 -0.77815 -0.72208 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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 -18.77970 -18.77801 -18.77744 -14.07688 -14.07660 -10.07602 -10.04561 -10.04521 -9.96499 -9.92363 -9.91991 -9.91046 -9.90207 -9.90151 -9.88723 -1.01777 -0.99055 -0.98844 -0.90283 -0.86653 -0.77815 -0.72208 -0.69712 -0.64649 -0.62572 -0.61709 -0.61432 -0.55974 -0.53887 -0.52297 -0.50237 -0.46843 -0.46197 -0.42752 -0.41854 -0.41068 -0.40321 -0.39953 -0.39197 -0.38066 -0.37426 -0.37172 -0.36587 -0.34680 -0.33905 -0.33405 -0.32399 -0.30895 -0.30092 -0.29304 -0.27358 -0.27024 -0.26863 -0.25656 -0.23093 -0.22911 -0.10114 -0.06869 -0.03221 -0.00708 0.03850 0.06012 0.07567 0.08399 0.09531 0.10396 0.10988 0.12076 0.12233 0.13003 0.13747 0.14058 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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 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 O 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13253 0.85912 0.97492 0.86837 1.01300 1.27400 1.08569 0.36536 0.41581 0.23066 1.13253 0.85913 0.97579 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-0.3683 -20.6592 76.8967 18.0156 0.6760 15.7547 11.5195 -14.5988 -21.0583 8.5665 2.7624 -1789.5967 -2024.1055 -864.1919 -41.1330 23.5218 -69.6211 -86.8517 51.8069 -47.1221 -576.5437 -433.1754 -339.3590 -19.2597 -0.7223 -2.2176 0 -723.7664546 6.716E-9 3.885E-5 7.1273558,-3.4874654,-3.6398904,-3.5308569,-0.0542119,-0.2738487 C01 [X(C10H14N2O3)] -0.2492791 0.4991802 0.10066 @ -0.000036080 0.000040432 0.000059364 -0.000010728 0.000052422 -0.000036157 -0.000011098 -0.000037815 0.000005849 -0.000036955 0.000021052 0.000019885 0.000036861 0.000002837 0.000004533 -0.000201012 0.000047126 0.000043881 0.000119624 0.000070468 -0.000023585 -0.000014606 0.000000423 -0.000019599 0.000055561 -0.000046475 -0.000075518 0.000038493 -0.000117276 0.000048852 0.000021365 -0.000008352 0.000021106 -0.000006758 0.000012083 0.000012617 -0.000001732 0.000041143 0.000002953 0.000084456 -0.000028628 -0.000061329 0.000023260 -0.000013684 -0.000005405 -0.000021398 0.000001687 0.000025944 -0.000011473 -0.000032760 0.000006173 0.000000691 -0.000012524 -0.000003011 -0.000013070 -0.000000366 0.000010564 0.000005406 0.000003325 -0.000029932 -0.000017802 0.000009506 0.000004320 -0.000000668 0.000015309 -0.000012530 -0.000004005 -0.000000886 0.000000707 -0.000004741 -0.000006499 -0.000002064 0.000002074 -0.000005836 0.000002034 0.000018228 -0.000016623 0.000027201 -0.000001361 0.000005608 -0.000004422 -0.000004233 0.000005067 -0.000011105 -0.000008299 -0.000000764 -0.000011323 196.11859999999996 AuxInfo=1/0/N:15,12,14,8,11,7,9,10,13,6,4,5,1,2,3/E:(7,8)(11,12)(13,14)/CRV:3.3,5.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:29O1O1O1NNCCCC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s4s6;s2s5s6;s6;s8;s3s4s5;s11;s14;s7;s7;s8;s8;s11;s4;s5;s12;s12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000048173 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:15,12,14,8,11,7,9,10,13,6,4,5,1,2,3/E:(7,8)(11,12)(13,14)/CRV:3.3,5.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:29O1O1O1NNCCCC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s4s6;s2s5s6;s6;s8;s3s4s5;s11;s14;s7;s7;s8;s8;s11;s4;s5;s12;s12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11523.inp" -scrdir="/scratch/" chk=000048173-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 000048173 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000210 0.000049 0.070839 0.023756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.083237e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1025.5745531298 178 416 178 56 56 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 0 196.11859999999996 AuxInfo=1/0/N:15,12,14,8,11,7,9,10,13,6,4,5,1,2,3/E:(7,8)(11,12)(13,14)/CRV:3.3,5.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:29O1O1O1NNCCCC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s4s6;s2s5s6;s6;s8;s3s4s5;s11;s14;s7;s7;s8;s8;s11;s4;s5;s12;s12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.862681 0.000000 4.641027 4.646231 0.000000 2.305656 4.097278 2.337995 0.000000 4.101343 2.309227 2.338130 2.361096 0.000000 2.460029 2.458905 4.241027 2.515347 2.523698 0.000000 2.943993 2.946404 5.483693 3.699616 3.699331 1.568736 0.000000 3.498053 3.460746 5.492234 3.964394 3.934019 2.618880 1.545179 0.000000 1.258390 3.763805 3.659399 1.408086 2.848762 1.535929 2.532306 3.115143 0.000000 3.768622 1.257392 3.656143 2.843039 1.406280 1.544758 2.536702 3.085680 2.591663 0.000000 3.145506 3.005977 5.088076 3.462033 3.423016 1.547379 2.533730 3.944938 2.525415 2.451570 0.000000 4.622479 4.606232 7.005039 5.452898 5.431341 3.977705 2.552245 1.544002 4.507391 4.492246 5.081683 0.000000 3.633671 3.635225 1.255355 1.405583 1.405532 2.986678 4.250478 4.394370 2.525467 2.521226 3.912896 5.932161 0.000000 3.138542 4.338301 5.622944 3.846799 4.400311 2.600660 3.513825 4.930418 2.933892 3.675828 1.356532 5.996465 4.551573 0.000000 4.567268 5.320493 6.837864 5.258908 5.619712 3.999294 4.783793 6.279507 4.438650 4.883888 2.530749 7.220050 5.849740 1.511244 0.000000 2.627288 3.968161 6.116373 4.058429 4.558145 2.163242 1.104790 2.186877 2.704156 3.472426 2.742810 2.796614 4.889736 3.332991 4.541314 0.000000 3.958661 2.668196 6.145833 4.570854 4.093239 2.172663 1.105387 2.182727 3.470647 2.742426 2.675938 2.791302 4.916252 3.784536 4.815247 1.789081 0.000000 4.191782 2.913156 5.130668 4.057960 3.452784 2.866037 2.185776 1.108213 3.516309 2.731524 4.245555 2.176152 4.121760 5.394576 6.726119 3.101780 2.530904 0.000000 2.971660 4.135275 5.095125 3.472547 3.992093 2.860867 2.185867 1.108339 2.765796 3.463244 4.291468 2.176944 4.090249 5.092840 6.537899 2.536465 3.099178 1.784952 0.000000 4.198180 2.644675 5.629108 4.314349 3.690749 2.215818 2.924135 4.322443 3.489871 2.572635 1.099472 5.339865 4.489150 2.134349 2.769458 3.306550 2.634783 4.457665 4.887435 0.000000 2.497749 5.120210 2.532007 1.025546 3.278238 3.438327 4.512608 4.675324 2.081911 3.867478 4.285776 6.089655 2.066221 4.428295 5.790003 4.712916 5.458999 4.851268 3.995577 5.212739 0.000000 5.124088 2.507796 2.533589 3.279143 1.025464 3.447881 4.515199 4.639144 3.873423 2.082294 4.223901 6.065285 2.067168 5.240262 6.341298 5.451747 4.756004 3.964268 4.775047 4.291782 4.107517 0.000000 5.351920 4.467020 7.562902 6.106716 5.738643 4.286847 2.811807 2.196795 5.123765 4.645774 5.191958 1.105887 6.455832 6.195855 7.278473 3.156332 2.596300 2.537502 3.103354 5.225900 6.847177 6.277186 0.000000 4.462381 5.348344 7.539931 5.735646 6.080602 4.286442 2.815142 2.197653 4.642659 5.113322 5.233526 1.105869 6.437234 5.938767 7.109112 2.606053 3.156994 3.103291 2.537758 5.601442 6.270701 6.820458 1.787756 0.000000 5.300101 5.264548 7.298776 5.944583 5.909223 4.808786 3.519547 2.200561 5.179928 5.151004 6.043115 1.104972 6.342040 6.976727 8.253817 3.813471 3.806330 2.520855 2.523662 6.317710 6.504486 6.459814 1.786740 1.786756 0.000000 2.446799 4.975505 5.465300 3.482645 4.629138 2.850354 3.742502 4.994532 2.589388 4.100722 2.129179 6.077757 4.457858 1.098866 2.227736 3.386062 4.279828 5.571053 4.923310 3.108738 3.844556 5.556900 6.456822 5.910081 6.994954 0.000000 4.848725 6.125051 7.717750 5.945556 6.517458 4.624196 5.141079 6.640944 4.979305 5.697219 3.253512 7.407250 6.696321 2.167477 1.107165 4.675721 5.174331 7.227162 6.884502 3.535531 6.401344 7.295990 7.465269 7.138175 8.466179 2.586587 0.000000 5.295259 5.042217 7.182110 5.790532 5.708401 4.226524 4.932105 6.453410 4.985682 4.863790 2.679764 7.340473 6.179020 2.178815 1.103772 4.844171 4.722038 6.786625 6.876591 2.454631 6.448621 6.308248 7.239356 7.328392 8.392086 3.137631 1.791492 0.000000 5.015239 5.938980 6.830490 5.454142 5.917262 4.651387 5.644765 7.083003 4.870662 5.414168 3.261701 8.131341 5.990711 2.167781 1.107270 5.443481 5.761876 7.478203 7.241035 3.550211 5.868031 6.589996 8.251551 8.041264 9.130640 2.595195 1.775805 1.791483 0.000000 C10H14N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:15,12,14,8,11,7,9,10,13,6,4,5,1,2,3/E:(7,8)(11,12)(13,14)/CRV:3.3,5.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:29O1O1O1NNCCCC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s4s6;s2s5s6;s6;s8;s3s4s5;s11;s14;s7;s7;s8;s8;s11;s4;s5;s12;s12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5582372 0.5411850 0.3978709 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6531 LenP2D= 21990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.88D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -723.294530451660 -722.800648318377 0.493882133283 -723.460989607670 -0.660341289293 -723.761132350529 -0.300142742858 -723.764373461757 -0.003241111228 -723.766013635907 -0.001640174150 -723.766140648373 -0.000127012466 -723.766223628519 -0.000082980146 -723.766233080021 -0.000009451502 -723.766362215577 -0.000129135555 -723.766362035672 0.000000179905 -723.766362472739 -0.000000437067 -723.766362575922 -0.000000103184 -723.766362599618 -0.000000023695 -723.766362601207 -0.000000001589 -723.766362601389 -0.000000000182 -723.766362601403 -0.000000000014 -723.766362601 17 7.203731147116e+02 -3.740372191451e+03 1.270658161008e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782527. 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= 15931 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= 7.59D-15 1.11D-09 XBig12= 2.41D+02 9.54D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 9.35D+01 2.11D+00. 87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 3.62D-01 7.94D-02. 87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 2.25D-04 1.88D-03. 54 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 5.19D-08 1.71D-05. 5 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 3.05D-12 1.72D-07. 3 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 9.13D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 410 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.491 2.059 146.457 9.084 1.660 118.521 192.408 -9.313 270.266 37.716 9.596 245.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1547.200S 2017-05-13T12:16:42.000+02:00 -18.77971 -18.77800 -18.77743 -14.07688 -14.07660 -10.07602 -10.04559 -10.04519 -9.96498 -9.92359 -9.91988 -9.91046 -9.90206 -9.90151 -9.88723 -1.01776 -0.99054 -0.98843 -0.90283 -0.86652 -0.77814 -0.72207 -0.69712 -0.64649 -0.62571 -0.61708 -0.61432 -0.55974 -0.53886 -0.52297 -0.50236 -0.46842 -0.46196 -0.42752 -0.41854 -0.41068 -0.40321 -0.39953 -0.39196 -0.38065 -0.37425 -0.37171 -0.36586 -0.34680 -0.33905 -0.33406 -0.32398 -0.30895 -0.30092 -0.29305 -0.27358 -0.27024 -0.26863 -0.25655 -0.23091 -0.22910 -0.10114 -0.06868 -0.03219 -0.00708 0.03853 0.06013 0.07570 0.08403 0.09532 0.10397 0.10991 0.12078 0.12235 0.13004 0.13749 0.14059 0.14446 0.15090 0.15727 0.16244 0.16939 0.17693 0.18340 0.18491 0.20349 0.20620 0.21985 0.22329 0.23051 0.24369 0.24704 0.25107 0.26231 0.26623 0.27967 0.28778 0.29346 0.30292 0.30713 0.31068 0.32279 0.33540 0.34131 0.35938 0.37207 0.38665 0.39547 0.40327 0.41099 0.43267 0.44094 0.44430 0.45402 0.47426 0.48286 0.48510 0.48609 0.50713 0.51464 0.54945 0.56527 0.57087 0.57644 0.59887 0.62807 0.63671 0.65811 0.67757 0.71041 0.73220 0.75465 0.76743 0.78366 0.80052 0.81746 0.82775 0.83406 0.86094 0.87219 0.87280 0.88572 0.90089 0.92427 0.96279 0.96783 0.97733 1.01721 1.05180 1.06015 1.07058 1.07474 1.09847 1.12606 1.13465 1.16894 1.17418 1.20455 1.22007 1.24590 1.31037 1.34352 1.40151 1.41487 1.45154 1.61155 1.68940 1.75613 22.31188 22.37905 22.46012 22.49575 22.54471 22.60310 22.62869 22.65616 22.67008 22.71829 31.42391 31.44869 41.49972 41.53142 41.56139 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.219614 -0.213667 -0.220406 -0.372415 -0.366741 0.069661 -0.414041 -0.356564 0.121121 0.137530 -0.242845 -0.696398 0.161548 -0.140392 -0.745014 0.242816 0.232667 0.213220 0.212144 0.276089 0.367136 0.366939 0.215564 0.216099 0.219872 0.249524 0.231056 0.227075 0.228038 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 O O O N N C C C C C C C C C C -0.219614 -0.213667 -0.220406 -0.005280 0.000199 0.069661 0.061442 0.068799 0.121121 0.137530 0.033244 -0.044863 0.161548 0.109132 -0.058845 0.00000 -1.97883047e-01 -5.30997087e-01 -8.91041915e-03 1.28491330e+02 2.05937858e+00 1.46457309e+02 9.08442820e+00 1.65982241e+00 1.18521417e+02 -14.2165 -8.1986 -0.0006 0.0004 0.0006 8.1509 21.9162 47.9124 70.7744 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 21.4958 47.8893 70.7198 94.9944 107.7340 129.9386 139.1917 156.1602 170.0383 191.5801 223.3179 262.4204 268.3973 279.8525 318.4420 338.7130 358.5965 378.7320 478.8080 481.6551 507.0962 595.4735 631.2679 656.9688 687.3201 734.5596 741.1708 752.9903 765.0478 789.1809 797.6965 846.2675 896.1885 931.9905 965.7467 984.3891 992.0346 1036.7060 1046.9691 1047.9823 1082.3279 1111.9694 1121.4477 1152.3660 1209.6660 1251.8886 1281.8182 1286.5303 1308.4484 1308.8821 1328.5050 1354.6886 1367.5389 1376.8885 1377.4498 1392.2086 1395.7570 1446.8458 1460.5911 1469.3209 1470.9004 1477.4509 1484.2987 1613.9084 1647.9349 1673.1592 1678.4178 2970.9473 2974.2819 2978.4404 3014.1812 3022.9558 3046.7056 3072.8956 3078.8601 3082.5760 3084.6893 3101.2722 3117.0310 3517.7939 3519.4730 6.7611 2.9960 2.9236 1.7532 2.3887 2.2938 6.4355 8.8520 5.0007 1.3517 1.2090 2.9449 2.3209 4.2548 4.0697 3.6774 10.7275 10.1936 6.2645 6.0324 4.6393 8.4252 3.9965 2.4640 2.8412 1.2370 3.4613 2.8069 2.1670 1.6395 1.8104 1.4955 2.0324 1.9219 1.6000 1.1267 3.5829 4.0660 1.6099 3.0614 3.7763 2.2052 2.5102 2.6333 3.4145 1.2885 1.6830 1.2819 1.3820 1.4724 1.5857 1.5047 8.1784 1.6393 1.8867 1.2086 1.2285 1.0861 1.0471 1.0636 1.0657 1.0419 1.0690 6.8681 8.2654 6.0429 5.5084 1.0365 1.0580 1.0365 1.0593 1.1011 1.0969 1.1014 1.0994 1.0981 1.1039 1.0934 1.0894 1.0757 1.0781 0.0018 0.0040 0.0086 0.0093 0.0163 0.0228 0.0735 0.1272 0.0852 0.0292 0.0355 0.1195 0.0985 0.1963 0.2432 0.2486 0.8128 0.8615 0.8462 0.8245 0.7029 1.7602 0.9383 0.6266 0.7908 0.3933 1.1203 0.9377 0.7473 0.6016 0.6787 0.6310 0.9617 0.9836 0.8792 0.6433 2.0775 2.5747 1.0397 1.9810 2.6064 1.6065 1.8600 2.0603 2.9438 1.1898 1.6293 1.2501 1.3940 1.4862 1.6489 1.6269 9.0115 1.8311 2.1091 1.3802 1.4100 1.3395 1.3161 1.3529 1.3585 1.3400 1.3877 10.5401 13.2250 9.9672 9.1427 5.3904 5.5146 5.4175 5.6704 5.9283 5.9989 6.1278 6.1404 6.1479 6.1886 6.1962 6.2361 7.8432 7.8682 1.0678 0.4790 0.0411 0.1278 0.5341 0.3573 1.3274 9.6255 2.6995 1.5482 0.1888 0.7945 1.1629 5.4470 2.3206 0.9167 25.7653 5.6514 21.1048 30.9055 6.2205 0.3614 4.0610 1.6325 24.3570 3.9246 12.7410 3.2398 8.7243 141.4643 71.2507 1.7827 2.2068 3.4007 12.2913 42.3112 1.6239 2.0198 3.3654 41.6061 2.4726 0.6218 3.1849 1.8591 37.4819 7.9735 126.9141 22.1695 71.7424 82.9527 79.2809 16.5451 216.7444 1.9142 7.4299 7.6478 10.7724 20.3307 15.6638 19.9741 2.2859 14.4635 13.1468 286.7131 81.3269 8.5033 609.3381 32.0172 31.3365 29.3324 17.0503 7.6460 19.7629 20.1214 41.4354 17.0075 33.4556 4.6458 15.4105 84.8648 42.9317 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.20 -0.02 0.03 -0.18 -0.05 0.05 0.34 0.11 -0.05 0.07 0.05 -0.01 0.09 0.04 -0.01 -0.08 0.00 0.01 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