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Hello molpro users,<br><br> Its me again, with a help of one molpro user i solve my memory problem, but, the convergence problems with RHF, still stands. I already try numerical gradients, reduce the thrshold, reduce the convergence criteria for energy and gradient. Almost every thing that is in the manual. and i still have the same problem:<br><br>? Error<br> ? No convergence<br> ? The problem occurs in rhfpro<br><br>I need to perform this calculation with RHF, so, no change in the method. Below goes my input and output:<br><br>***,Input file generated by gabedit;<br>Memory,300,m;<br>Gprint,basis; ! Print basis information <br>Gprint,orbital; ! Print orbitals in SCF and MCSCF <br><br>gthresh,energy=1e-4<br>symmetry=nosym<br>set,CHARGE=+2.0<br>cartesian<br>geometry={ANGSTROM;<br>18<br>GeomXYZ<br>U 0.58802 0.42566 0.00000<br>O 0.56067 3.44645 -0.00000<br>O 0.72477 -2.78737 0.00000<br>O -2.01976 0.42497 0.15249<br>O -0.02272 0.49819 2.47997<br>O 2.89423 0.55058 1.03596<br>O 2.55642 0.43158 -2.03990<br>O -0.70168 0.48210 -2.42401<br>H 2.97745 1.36334 -2.53153<br>H 3.11816 -0.52827 -2.43844<br>H 3.54198 1.68735 1.18029<br>H 3.63098 -0.42277 1.31750<br>H -0.00527 1.53476 3.27929<br>H 0.02930 -0.63671 3.45980<br>H -2.72431 1.47485 0.42238<br>H -2.78753 -0.67048 0.13311<br>H -1.03886 1.43171 -3.18290<br>H -1.02202 -0.54576 -3.13353<br>}<br>basis={<br>DEFAULT=STO-3G<br>S,O,STO-3G;c<br>P,O,STO-3G;c<br>S,H,STO-3G;c<br>!id=ECP78MWB elementType=U ECP<br>ecp,U,78,5,0<br>1<br>2,1.000000,.000000<br>3<br>2,4.063653,112.920103<br>2,1.883995,15.647500<br>2,.886567,-3.689971<br>3<br>2,3.986181,118.758016<br>2,2.000160,15.077228<br>2,.960841,.556720<br>3<br>2,4.147972,60.855892<br>2,2.234563,29.280047<br>2,.913695,4.998029<br>3<br>2,3.998938,49.924035<br>2,1.998840,-24.674042<br>2,.995641,1.389480<br>2<br>2,3.817422,-36.040977<br>2,.262501,-.090511<br>!id=ECP78MWB elementType=U minL=0 maxL=0<br>s,U,12.125253,7.161545,4.774836,2.011693,.586852,0.279115,.063372,.025611<br>c,1.4,0.021921,-.225160,.560299,-1.071209<br>!id=ECP78MWB elementType=U minL=1 maxL=1<br>p,U,17.254770,7.735356,5.155878,2.241670,.581858,0.267908,.083442,.032130<br>c,1.4,0.001398,-.033346,.110578,-.317268<br>!id=ECP78MWB elementType=U minL=2 maxL=2<br>d,U,4.841070,2.160162,.575630,.278136,.124879,0.051548<br>c,1.3,0.005731,-.057236,.238828<br>!id=ECP78MWB elementType=U minL=3 maxL=3<br>f,U,2.436441,1.144682,.529693,.240596,.101867<br>c,1.3,0.355011,.400846,.304679<br>!id=ECP78MWB elementType=U minL=4 maxL=4<br>g,U,1.18,.42<br><br>}<br>{rhf;occ,15,24;wf,78,0,0}<br><br>optg<br>method,qsd<br>---<br><br><br><br>***,Input file generated by gabedit;<br> Memory,300,m;<br> Gprint,basis; ! Print basis information<br> Gprint,orbital; ! Print orbitals in SCF and MCSCF<br> <br> gthresh,energy=1e-4<br> symmetry=nosym<br> set,CHARGE=+2.0<br> cartesian<br> geometry={ANGSTROM;<br> 18<br> GeomXYZ<br> U 0.58802 0.42566 0.00000<br> O 0.56067 3.44645 -0.00000<br> O 0.72477 -2.78737 0.00000<br> O -2.01976 0.42497 0.15249<br> O -0.02272 0.49819 2.47997<br> O 2.89423 0.55058 1.03596<br> O 2.55642 0.43158 -2.03990<br> O -0.70168 0.48210 -2.42401<br> H 2.97745 1.36334 -2.53153<br> H 3.11816 -0.52827 -2.43844<br> H 3.54198 1.68735 1.18029<br> H 3.63098 -0.42277 1.31750<br> H -0.00527 1.53476 3.27929<br> H 0.02930 -0.63671 3.45980<br> H -2.72431 1.47485 0.42238<br> H -2.78753 -0.67048 0.13311<br> H -1.03886 1.43171 -3.18290<br> H -1.02202 -0.54576 -3.13353<br> }<br> basis={<br> DEFAULT=STO-3G<br> S,O,STO-3G;c<br> P,O,STO-3G;c<br> S,H,STO-3G;c<br> !id=ECP78MWB elementType=U ECP<br> ecp,U,78,5,0<br> 1<br> 2,1.000000,.000000<br> 3<br> 2,4.063653,112.920103<br> 2,1.883995,15.647500<br> 2,.886567,-3.689971<br> 3<br> 2,3.986181,118.758016<br> 2,2.000160,15.077228<br> 2,.960841,.556720<br> 3<br> 2,4.147972,60.855892<br> 2,2.234563,29.280047<br> 2,.913695,4.998029<br> 3<br> 2,3.998938,49.924035<br> 2,1.998840,-24.674042<br> 2,.995641,1.389480<br> 2<br> 2,3.817422,-36.040977<br> 2,.262501,-.090511<br> !id=ECP78MWB elementType=U minL=0 maxL=0<br> s,U,12.125253,7.161545,4.774836,2.011693,.586852,0.279115,.063372,.025611<br> c,1.4,0.021921,-.225160,.560299,-1.071209<br> !id=ECP78MWB elementType=U minL=1 maxL=1<br> p,U,17.254770,7.735356,5.155878,2.241670,.581858,0.267908,.083442,.032130<br> c,1.4,0.001398,-.033346,.110578,-.317268<br> !id=ECP78MWB elementType=U minL=2 maxL=2<br> d,U,4.841070,2.160162,.575630,.278136,.124879,0.051548<br> c,1.3,0.005731,-.057236,.238828<br> !id=ECP78MWB elementType=U minL=3 maxL=3<br> f,U,2.436441,1.144682,.529693,.240596,.101867<br> c,1.3,0.355011,.400846,.304679<br> !id=ECP78MWB elementType=U minL=4 maxL=4<br> g,U,1.18,.42<br> <br> }<br> {rhf;occ,15,24;wf,78,0,0}<br> <br> optg<br> method,qsd<br> ---<br><br> Variables initialized (631), CPU time= 0.01 sec<br> Commands initialized (426), CPU time= 0.03 sec, 469 directives.<br> Default parameters read. Elapsed time= 0.12 sec<br> Checking input...<br> Passed<br>1<br><br><br> *** PROGRAM SYSTEM MOLPRO ***<br> Copyright, University College Cardiff Consultants Limited, 2008<br><br> Version 2009.1 linked 7 Oct 2009 04:37:14 <br><br><br> **********************************************************************************************************************************<br> LABEL * Input file generated by gabedit; <br> Linux-2.6.28-11-generic/chernobyl(x86_64) 64 bit mpp version DATE: 28-Jan-10 TIME: 11:23:14 <br> **********************************************************************************************************************************<br><br> Patch level: 20<br> **********************************************************************************************************************************<br><br><br><br> THRESHOLDS:<br><br> ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04<br> ENERGY = 1.00D-04 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03<br> ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04<br> OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03<br> THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10<br> THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07<br> THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10<br> THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00<br> THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08<br> THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00<br><br> VARIABLE NOSYM UNDEFINED, ASSUMING 0<br> SETTING SYMMETRY = 0.00000000 <br> SETTING CHARGE = 2.00000000 <br><br>Geometry recognized as XYZ<br><br><br> Variable memory set to 300000000 words, buffer space 230000 words<br><br> SETTING BASIS = USERDEF<br><br><br> Recomputing integrals since basis changed<br><br><br> Using cartesian basis functions<br><br> Library entry O S STO-3G selected for orbital group 2<br> Library entry O P STO-3G selected for orbital group 2<br> Library entry H S STO-3G selected for orbital group 3<br><br>1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990<br><br> Geometry written to block 1 of record 700<br><br><br> Point group C1 <br><br><br><br> ATOMIC COORDINATES<br><br> NR ATOM CHARGE X Y Z<br><br> 1 U 14.00 1.111196760 0.804380825 0.000000000<br> 2 O 8.00 1.059512750 6.512846626 0.000000000<br> 3 O 8.00 1.369616808 -5.267365927 0.000000000<br> 4 O 8.00 -3.816793251 0.803076914 0.288164338<br> 5 O 8.00 -0.042934578 0.941442661 4.686464114<br> 6 O 8.00 5.469302061 1.040445413 1.957680683<br> 7 O 8.00 4.830933677 0.815568004 -3.854852335<br> 8 O 8.00 -1.325983032 0.911036968 -4.580715040<br> 9 H 1.00 5.626565070 2.576339224 -4.783898393<br> 10 H 1.00 5.892468434 -0.998285623 -4.607983788<br> 11 H 1.00 6.693372163 3.188629388 2.230424856<br> 12 H 1.00 6.861557789 -0.798919517 2.489714178<br> 13 H 1.00 -0.009958857 2.900276077 6.196960006<br> 14 H 1.00 0.055368976 -1.203207525 6.538074469<br> 15 H 1.00 -5.148199797 2.787062585 0.798182523<br> 16 H 1.00 -5.267668283 -1.267023577 0.251541445<br> 17 H 1.00 -1.963160889 2.705539800 -6.014809304<br> 18 H 1.00 -1.931337901 -1.031336933 -5.921513525<br><br> Bond lengths in Bohr (Angstrom)<br><br> 1-2 5.708699767 1-3 6.077243581 1-4 4.936408202 1-5 4.828431524 1-6 4.783442481<br> (3.020913810) (3.215938797) (2.612234715) (2.555095918) (2.531288741)<br><br> 1- 7 5.356907169 1- 8 5.189814173 4-15 2.443145735 4-16 2.528180301 5-13 2.473805487<br> (2.834753184) (2.746331379) (1.292857041) (1.337855396) (1.309081483)<br><br> 6-11 2.487454801 6-12 2.367424549 7- 9 2.143938241 7-10 2.232516071 8-17 2.383875498<br> (1.316304389) (1.252787115) (1.134523255) (1.181396623) (1.261492583)<br><br> 8-18 2.436598339<br> (1.289392309)<br><br> Bond angles<br><br> 1- 4-15 123.77949151 1- 4-16 124.90889306 1- 5-13 127.72947964 1- 6-11 122.40054458<br><br> 1- 6-12 126.11641728 1- 7- 9 124.83644290 1- 7-10 124.83599095 1- 8-17 132.21906075<br><br> 1- 8-18 125.87226715 2- 1- 3 178.08163847 2- 1- 4 89.49728142 2- 1- 5 88.24938163<br><br> 2-1-6 87.64449083 2-1-7 90.24054780 2-1-8 88.57881391 3-1-4 92.41780631<br><br> 3-1-5 92.20785651 3-1-6 90.60529491 3-1-7 88.42758290 3-1-8 92.32119523<br><br> 4-1-5 72.82615031 4-1-6 152.33160713 4-1-7 137.32453727 4-1-8 65.33715080<br><br> 5-1-6 79.58041503 5-1-7 149.81010318 5-1-8 138.06050850 6-1-7 70.23065182<br><br> 6- 1- 8 142.00516942 7- 1- 8 71.99476641 9- 7-10 110.15880471 11- 6-12 110.91235168<br><br> 15- 4-16 110.80624926 17- 8-18 101.69139528<br><br><br> U CORE POTENTIAL<br><br> h POTENTIAL<br><br> POWERS 2<br> EXPONENTIALS 1.000000 <br> COEFFICIENTS 0.000000 <br><br> s - h POTENTIAL<br><br> POWERS 2 2 2<br> EXPONENTIALS 4.063653 1.883995 0.8865670 <br> COEFFICIENTS 112.9201 15.64750 -3.689971 <br><br> p - h POTENTIAL<br><br> POWERS 2 2 2<br> EXPONENTIALS 3.986181 2.000160 0.9608410 <br> COEFFICIENTS 118.7580 15.07723 0.5567200 <br><br> d - h POTENTIAL<br><br> POWERS 2 2 2<br> EXPONENTIALS 4.147972 2.234563 0.9136950 <br> COEFFICIENTS 60.85589 29.28005 4.998029 <br><br> f - h POTENTIAL<br><br> POWERS 2 2 2<br> EXPONENTIALS 3.998938 1.998840 0.9956410 <br> COEFFICIENTS 49.92404 -24.67404 1.389480 <br><br> g - h POTENTIAL<br><br> POWERS 2 2<br> EXPONENTIALS 3.817422 0.2625010 <br> COEFFICIENTS -36.04098 -9.0511000E-02<br><br><br> BASIS DATA<br><br> Nr Sym Nuc Type Exponents Contraction coefficients<br><br> 1.1 A 1 s 12.125253 0.021921<br> 7.161545 -0.225160<br> 4.774836 0.560299<br> 2.011693 -1.071209<br> 2.1 A 1 s 0.586852 1.000000<br> 3.1 A 1 s 0.279115 1.000000<br> 4.1 A 1 s 0.063372 1.000000<br> 5.1 A 1 s 0.025611 1.000000<br> 6.1 A 1 x 17.254770 0.001398<br> 7.735356 -0.033346<br> 5.155878 0.110578<br> 2.241670 -0.317268<br> 7.1 A 1 y 17.254770 0.001398<br> 7.735356 -0.033346<br> 5.155878 0.110578<br> 2.241670 -0.317268<br> 8.1 A 1 z 17.254770 0.001398<br> 7.735356 -0.033346<br> 5.155878 0.110578<br> 2.241670 -0.317268<br> 9.1 A 1 x 0.581858 1.000000<br> 10.1 A 1 y 0.581858 1.000000<br> 11.1 A 1 z 0.581858 1.000000<br> 12.1 A 1 x 0.267908 1.000000<br> 13.1 A 1 y 0.267908 1.000000<br> 14.1 A 1 z 0.267908 1.000000<br> 15.1 A 1 x 0.083442 1.000000<br> 16.1 A 1 y 0.083442 1.000000<br> 17.1 A 1 z 0.083442 1.000000<br> 18.1 A 1 x 0.032130 1.000000<br> 19.1 A 1 y 0.032130 1.000000<br> 20.1 A 1 z 0.032130 1.000000<br> 21.1 A 1 xx 4.841070 0.005731<br> 2.160162 -0.057236<br> 0.575630 0.238828<br> 22.1 A 1 yy 4.841070 0.005731<br> 2.160162 -0.057236<br> 0.575630 0.238828<br> 23.1 A 1 zz 4.841070 0.005731<br> 2.160162 -0.057236<br> 0.575630 0.238828<br> 24.1 A 1 xy 4.841070 0.005731<br> 2.160162 -0.057236<br> 0.575630 0.238828<br> 25.1 A 1 xz 4.841070 0.005731<br> 2.160162 -0.057236<br> 0.575630 0.238828<br> 26.1 A 1 yz 4.841070 0.005731<br> 2.160162 -0.057236<br> 0.575630 0.238828<br> 27.1 A 1 xx 0.278136 1.000000<br> 28.1 A 1 yy 0.278136 1.000000<br> 29.1 A 1 zz 0.278136 1.000000<br> 30.1 A 1 xy 0.278136 1.000000<br> 31.1 A 1 xz 0.278136 1.000000<br> 32.1 A 1 yz 0.278136 1.000000<br> 33.1 A 1 xx 0.124879 1.000000<br> 34.1 A 1 yy 0.124879 1.000000<br> 35.1 A 1 zz 0.124879 1.000000<br> 36.1 A 1 xy 0.124879 1.000000<br> 37.1 A 1 xz 0.124879 1.000000<br> 38.1 A 1 yz 0.124879 1.000000<br> 39.1 A 1 xx 0.051548 1.000000<br> 40.1 A 1 yy 0.051548 1.000000<br> 41.1 A 1 zz 0.051548 1.000000<br> 42.1 A 1 xy 0.051548 1.000000<br> 43.1 A 1 xz 0.051548 1.000000<br> 44.1 A 1 yz 0.051548 1.000000<br> 45.1 A 1 xxx 2.436441 0.355011<br> 1.144682 0.400846<br> 0.529693 0.304679<br> 46.1 A 1 yyy 2.436441 0.355011<br> 1.144682 0.400846<br> 0.529693 0.304679<br> 47.1 A 1 zzz 2.436441 0.355011<br> 1.144682 0.400846<br> 0.529693 0.304679<br> 48.1 A 1 xxy 2.436441 0.355011<br> 1.144682 0.400846<br> 0.529693 0.304679<br> 49.1 A 1 xxz 2.436441 0.355011<br> 1.144682 0.400846<br> 0.529693 0.304679<br> 50.1 A 1 xyy 2.436441 0.355011<br> 1.144682 0.400846<br> 0.529693 0.304679<br> 51.1 A 1 yyz 2.436441 0.355011<br> 1.144682 0.400846<br> 0.529693 0.304679<br> 52.1 A 1 xzz 2.436441 0.355011<br> 1.144682 0.400846<br> 0.529693 0.304679<br> 53.1 A 1 yzz 2.436441 0.355011<br> 1.144682 0.400846<br> 0.529693 0.304679<br> 54.1 A 1 xyz 2.436441 0.355011<br> 1.144682 0.400846<br> 0.529693 0.304679<br> 55.1 A 1 xxx 0.240596 1.000000<br> 56.1 A 1 yyy 0.240596 1.000000<br> 57.1 A 1 zzz 0.240596 1.000000<br> 58.1 A 1 xxy 0.240596 1.000000<br> 59.1 A 1 xxz 0.240596 1.000000<br> 60.1 A 1 xyy 0.240596 1.000000<br> 61.1 A 1 yyz 0.240596 1.000000<br> 62.1 A 1 xzz 0.240596 1.000000<br> 63.1 A 1 yzz 0.240596 1.000000<br> 64.1 A 1 xyz 0.240596 1.000000<br> 65.1 A 1 xxx 0.101867 1.000000<br> 66.1 A 1 yyy 0.101867 1.000000<br> 67.1 A 1 zzz 0.101867 1.000000<br> 68.1 A 1 xxy 0.101867 1.000000<br> 69.1 A 1 xxz 0.101867 1.000000<br> 70.1 A 1 xyy 0.101867 1.000000<br> 71.1 A 1 yyz 0.101867 1.000000<br> 72.1 A 1 xzz 0.101867 1.000000<br> 73.1 A 1 yzz 0.101867 1.000000<br> 74.1 A 1 xyz 0.101867 1.000000<br> 75.1 A 1 xxxx 1.180000 1.000000<br> 76.1 A 1 yyyy 1.180000 1.000000<br> 77.1 A 1 zzzz 1.180000 1.000000<br> 78.1 A 1 xxxy 1.180000 1.000000<br> 79.1 A 1 xxxz 1.180000 1.000000<br> 80.1 A 1 xyyy 1.180000 1.000000<br> 81.1 A 1 yyyz 1.180000 1.000000<br> 82.1 A 1 xzzz 1.180000 1.000000<br> 83.1 A 1 yzzz 1.180000 1.000000<br> 84.1 A 1 xxyy 1.180000 1.000000<br> 85.1 A 1 xxzz 1.180000 1.000000<br> 86.1 A 1 yyzz 1.180000 1.000000<br> 87.1 A 1 xxyz 1.180000 1.000000<br> 88.1 A 1 xyyz 1.180000 1.000000<br> 89.1 A 1 xyzz 1.180000 1.000000<br> 90.1 A 1 xxxx 0.420000 1.000000<br> 91.1 A 1 yyyy 0.420000 1.000000<br> 92.1 A 1 zzzz 0.420000 1.000000<br> 93.1 A 1 xxxy 0.420000 1.000000<br> 94.1 A 1 xxxz 0.420000 1.000000<br> 95.1 A 1 xyyy 0.420000 1.000000<br> 96.1 A 1 yyyz 0.420000 1.000000<br> 97.1 A 1 xzzz 0.420000 1.000000<br> 98.1 A 1 yzzz 0.420000 1.000000<br> 99.1 A 1 xxyy 0.420000 1.000000<br> 100.1 A 1 xxzz 0.420000 1.000000<br> 101.1 A 1 yyzz 0.420000 1.000000<br> 102.1 A 1 xxyz 0.420000 1.000000<br> 103.1 A 1 xyyz 0.420000 1.000000<br> 104.1 A 1 xyzz 0.420000 1.000000<br> 105.1 A 2 s 130.709320 0.154329<br> 23.808866 0.535328<br> 6.443608 0.444635<br> 106.1 A 2 s 5.033151 -0.099967<br> 1.169596 0.399513<br> 0.380389 0.700115<br> 107.1 A 2 x 5.033151 0.155916<br> 1.169596 0.607684<br> 0.380389 0.391957<br> 108.1 A 2 y 5.033151 0.155916<br> 1.169596 0.607684<br> 0.380389 0.391957<br> 109.1 A 2 z 5.033151 0.155916<br> 1.169596 0.607684<br> 0.380389 0.391957<br> 110.1 A 3 s 130.709320 0.154329<br> 23.808866 0.535328<br> 6.443608 0.444635<br> 111.1 A 3 s 5.033151 -0.099967<br> 1.169596 0.399513<br> 0.380389 0.700115<br> 112.1 A 3 x 5.033151 0.155916<br> 1.169596 0.607684<br> 0.380389 0.391957<br> 113.1 A 3 y 5.033151 0.155916<br> 1.169596 0.607684<br> 0.380389 0.391957<br> 114.1 A 3 z 5.033151 0.155916<br> 1.169596 0.607684<br> 0.380389 0.391957<br> 115.1 A 4 s 130.709320 0.154329<br> 23.808866 0.535328<br> 6.443608 0.444635<br> 116.1 A 4 s 5.033151 -0.099967<br> 1.169596 0.399513<br> 0.380389 0.700115<br> 117.1 A 4 x 5.033151 0.155916<br> 1.169596 0.607684<br> 0.380389 0.391957<br> 118.1 A 4 y 5.033151 0.155916<br> 1.169596 0.607684<br> 0.380389 0.391957<br> 119.1 A 4 z 5.033151 0.155916<br> 1.169596 0.607684<br> 0.380389 0.391957<br> 120.1 A 5 s 130.709320 0.154329<br> 23.808866 0.535328<br> 6.443608 0.444635<br> 121.1 A 5 s 5.033151 -0.099967<br> 1.169596 0.399513<br> 0.380389 0.700115<br> 122.1 A 5 x 5.033151 0.155916<br> 1.169596 0.607684<br> 0.380389 0.391957<br> 123.1 A 5 y 5.033151 0.155916<br> 1.169596 0.607684<br> 0.380389 0.391957<br> 124.1 A 5 z 5.033151 0.155916<br> 1.169596 0.607684<br> 0.380389 0.391957<br> 125.1 A 6 s 130.709320 0.154329<br> 23.808866 0.535328<br> 6.443608 0.444635<br> 126.1 A 6 s 5.033151 -0.099967<br> 1.169596 0.399513<br> 0.380389 0.700115<br> 127.1 A 6 x 5.033151 0.155916<br> 1.169596 0.607684<br> 0.380389 0.391957<br> 128.1 A 6 y 5.033151 0.155916<br> 1.169596 0.607684<br> 0.380389 0.391957<br> 129.1 A 6 z 5.033151 0.155916<br> 1.169596 0.607684<br> 0.380389 0.391957<br> 130.1 A 7 s 130.709320 0.154329<br> 23.808866 0.535328<br> 6.443608 0.444635<br> 131.1 A 7 s 5.033151 -0.099967<br> 1.169596 0.399513<br> 0.380389 0.700115<br> 132.1 A 7 x 5.033151 0.155916<br> 1.169596 0.607684<br> 0.380389 0.391957<br> 133.1 A 7 y 5.033151 0.155916<br> 1.169596 0.607684<br> 0.380389 0.391957<br> 134.1 A 7 z 5.033151 0.155916<br> 1.169596 0.607684<br> 0.380389 0.391957<br> 135.1 A 8 s 130.709320 0.154329<br> 23.808866 0.535328<br> 6.443608 0.444635<br> 136.1 A 8 s 5.033151 -0.099967<br> 1.169596 0.399513<br> 0.380389 0.700115<br> 137.1 A 8 x 5.033151 0.155916<br> 1.169596 0.607684<br> 0.380389 0.391957<br> 138.1 A 8 y 5.033151 0.155916<br> 1.169596 0.607684<br> 0.380389 0.391957<br> 139.1 A 8 z 5.033151 0.155916<br> 1.169596 0.607684<br> 0.380389 0.391957<br> 140.1 A 9 s 3.425251 0.154329<br> 0.623914 0.535328<br> 0.168855 0.444635<br> 141.1 A 10 s 3.425251 0.154329<br> 0.623914 0.535328<br> 0.168855 0.444635<br> 142.1 A 11 s 3.425251 0.154329<br> 0.623914 0.535328<br> 0.168855 0.444635<br> 143.1 A 12 s 3.425251 0.154329<br> 0.623914 0.535328<br> 0.168855 0.444635<br> 144.1 A 13 s 3.425251 0.154329<br> 0.623914 0.535328<br> 0.168855 0.444635<br> 145.1 A 14 s 3.425251 0.154329<br> 0.623914 0.535328<br> 0.168855 0.444635<br> 146.1 A 15 s 3.425251 0.154329<br> 0.623914 0.535328<br> 0.168855 0.444635<br> 147.1 A 16 s 3.425251 0.154329<br> 0.623914 0.535328<br> 0.168855 0.444635<br> 148.1 A 17 s 3.425251 0.154329<br> 0.623914 0.535328<br> 0.168855 0.444635<br> 149.1 A 18 s 3.425251 0.154329<br> 0.623914 0.535328<br> 0.168855 0.444635<br><br> NUCLEAR CHARGE: 80<br> NUMBER OF PRIMITIVE AOS: 283<br> NUMBER OF SYMMETRY AOS: 283<br> NUMBER OF CONTRACTIONS: 149 ( 149A )<br> NUMBER OF CORE ORBITALS: 7 ( 7A )<br> NUMBER OF VALENCE ORBITALS: 55 ( 55A )<br><br><br> NUCLEAR REPULSION ENERGY 440.65275344<br><br><br> Eigenvalues of metric<br><br> 1 0.438E-04 0.124E-03 0.158E-03 0.161E-03 0.168E-03 0.317E-03 0.322E-03 0.507E-03<br><br><br> Contracted 2-electron integrals neglected if value below 1.0D-12<br> AO integral compression algorithm 1 Integral accuracy 1.0D-12<br><br> 247.726 MB (compressed) written to integral file ( 43.3%)<br><br> Node minimum: 247.726 MB, node maximum: 247.726 MB<br><br><br> NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 62445900. BUFFER LENGTH: 32768<br> NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15999503 RECORD LENGTH: 524288<br><br> Memory used in sort: 16.56 MW<br><br> SORT1 READ 71569139. AND WROTE 42817028. INTEGRALS IN 125 RECORDS. CPU TIME: 1.76 SEC, REAL TIME: 4.06 SEC<br> SORT2 READ 42817028. AND WROTE 62445900. INTEGRALS IN 945 RECORDS. CPU TIME: 1.85 SEC, REAL TIME: 2.56 SEC<br><br> FILE SIZES: FILE 1: 181.0 MBYTE, FILE 4: 524.3 MBYTE, TOTAL: 705.4 MBYTE<br><br> OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000<br><br><br> **********************************************************************************************************************************<br> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES<br> 1 20 181.31 500 610 700 900 950 970 1000 129 960 1100 <br> VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S <br> 1400 1410 1420 1200 1210 1080 1600 1650 1300 1700 <br> T V ECP H0 H01 AOSYM SMH MOLCAS ERIS OPER <br><br> PROGRAMS * TOTAL INT<br> CPU TIMES * 14.70 14.45<br> REAL TIME * 18.81 SEC<br> DISK USED * 954.17 MB <br> GA USED * 0.00 MB (max) 0.00 MB (current)<br> **********************************************************************************************************************************<br><br>1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner<br><br><br> NUMBER OF ELECTRONS: 39+ 39- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet <br> CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-05 (Energy)<br> MAX. NUMBER OF ITERATIONS: 60<br> INTERPOLATION TYPE: DIIS<br> INTERPOLATION STEPS: 2 (START) 1 (STEP)<br> LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) <br><br> Number of closed-shell orbitals: 39 ( 15 )<br><br><br> <br> Atom=U basis=ECP78MWB_GUESS lmin=0 lmax=2<br> Atom=O basis=cc-pVTZ lmin=0 lmax=1<br> Atom=H basis=cc-pVTZ lmin=0 lmax=1<br> <br> Orbital guess generated from atomic densities. Full valence occupancy: 38<br><br> Molecular orbital dump at record 2100.2<br><br> ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS<br> 1 0.000D+00 0.000D+00 -526.97917134 1502.487305 3.938273 -1.590175 -10.798072 0<br> 2 0.000D+00 0.108D+00 -505.75554489 1171.896091 -6.969912 4.894636 62.086205 1<br> 3 0.289D+02 0.685D-01 -441.07624348 1710.937786 14.901676 0.526975 -81.945273 2<br> 4 0.289D+02 0.156D+00 -447.50034603 1698.716842 15.753375 0.454011 -78.496823 3<br> 5 0.391D-01 0.161D+00 -447.60805408 1698.510322 15.775084 0.453418 -78.440085 4<br> 6 0.532D-03 0.161D+00 -448.52161118 1697.261528 15.988548 0.456907 -77.626429 5<br> 7 0.961D-02 0.162D+00 -448.79608849 1696.887823 16.059446 0.453221 -77.390644 6<br> 8 0.332D-02 0.162D+00 -449.11843185 1696.030763 16.114680 0.443167 -77.408694 7<br> 9 0.378D-02 0.162D+00 -452.33517749 1691.251160 16.923831 0.433690 -74.828533 8<br> 10 0.267D-01 0.160D+00 -452.18887860 1691.409729 16.831053 0.438944 -74.960259 9<br> 11 0.233D-02 0.160D+00 -428.77562570 1754.642054 13.616427 -1.441087 -64.668378 9<br> 12 0.949D-01 0.176D+00 -450.30325507 1211.316144 -19.743530 5.000602 141.143031 9<br> 13 0.134D+03 0.604D-01 -405.18693500 1747.594607 20.570693 -1.006337 ********** 9<br> 14 0.134D+03 0.159D+00 -408.07323061 1742.771378 20.949731 -1.033771 ********** 9<br> 15 0.853D-01 0.155D+00 -408.24603890 1741.917089 20.781837 -1.005830 ********** 9<br> 16 0.381D-01 0.155D+00 -406.35651822 1748.281952 21.027717 -1.227466 ********** 9<br> 17 0.605D-01 0.157D+00 -406.29332900 1748.478130 21.049301 -1.232288 ********** 9<br> 18 0.173D-02 0.157D+00 -406.48340419 1747.448553 20.822848 -1.125050 ********** 9<br> 19 0.390D-01 0.156D+00 -406.50339945 1747.415316 20.687430 -1.122270 ********** 9<br> 20 0.350D-02 0.156D+00 -405.05056451 1753.254641 20.713971 -1.440612 ********** 9<br> 21 0.681D-01 0.158D+00 -403.29243592 1760.731143 20.658828 -1.952180 ********** 9<br> 22 0.563D-01 0.160D+00 -439.67446815 1234.557492 -26.473310 4.946647 150.385338 9<br> 23 0.132D+03 0.497D-01 -392.85888911 1787.531657 22.117325 -4.004141 ********** 9<br> 24 0.132D+03 0.170D+00 -392.61459109 1788.174087 22.060261 -4.048112 ********** 9<br> 25 0.989D-02 0.171D+00 -392.79477660 1787.613602 22.162161 -4.030106 ********** 9<br> 26 0.118D-01 0.171D+00 -392.22640842 1789.458672 22.126642 -4.141797 ********** 9<br> 27 0.301D-01 0.171D+00 -392.27339040 1789.326063 22.224583 -4.117845 ********** 9<br> 28 0.344D-02 0.171D+00 -392.28444784 1789.287030 22.188290 -4.120006 ********** 9<br> 29 0.101D-02 0.171D+00 -391.94640316 1790.476580 21.983608 -4.103171 ********** 9<br> 30 0.119D-01 0.171D+00 -391.64194950 1790.536076 22.072856 -4.056556 ********** 9<br> 31 0.116D-01 0.171D+00 -390.36132988 1794.050081 21.902025 -4.109632 ********** 9<br> 32 0.449D-01 0.172D+00 -439.46422906 1233.785887 -27.264824 6.090788 150.162015 9<br> 33 0.132D+03 0.491D-01 -389.87787364 1795.312736 22.023515 -4.250114 ********** 9<br> 34 0.132D+03 0.173D+00 -389.84362677 1795.347861 22.003803 -4.258516 ********** 9<br> 35 0.408D-02 0.173D+00 -389.85292923 1795.334021 22.009234 -4.259256 ********** 9<br> 36 0.136D-02 0.173D+00 -389.74313286 1795.699606 21.846024 -4.269122 ********** 9<br> 37 0.790D-02 0.173D+00 -389.75568335 1795.692529 21.945272 -4.250175 ********** 9<br> 38 0.297D-02 0.173D+00 -389.64472352 1795.910898 21.988545 -4.292914 ********** 9<br> 39 0.522D-02 0.173D+00 -389.20033109 1797.442802 22.193314 -4.376320 ********** 9<br> 40 0.232D-01 0.173D+00 -389.05198659 1797.773315 22.107695 -4.449105 ********** 9<br><br><br> ?APPARENTLY NO CONVERGENCE, EXIT AFTER THREE FURTHER ITERATIONS<br><br><br> 41 0.226D-01 0.173D+00 -388.90178686 1798.388487 22.134581 -4.457092 ********** 9<br> 42 0.578D-02 0.173D+00 -439.35823331 1234.596038 -26.377209 5.274905 150.645468 9<br> 43 0.130D+03 0.395D-01 -364.98205717 1867.972900 19.775740 -0.531885 -95.738131 0<br><br> Final occupancy: 39<br><br> !RHF STATE 1.1 Energy -364.982057167483<br> Nuclear energy 440.65275344<br> One-electron energy -1739.62126085<br> Two-electron energy 933.98645024<br> Virial quotient -0.61186150<br> !RHF STATE 1.1 Dipole moment 19.77573986 -0.53188462 -95.73813132<br> Dipole moment /Debye 50.26162490 -1.35182732 -243.32611980<br><br> ELECTRON ORBITALS<br> =================<br><br><br> Orb Occ Energy Couls-En Coefficients<br><br> 1 s 1 s 1 s 1 s 1 s 1 x 1 y 1 z 1 x 1 y <br> 1 z 1 x 1 y 1 z 1 x 1 y 1 z 1 x 1 y 1 z <br> 1 xx 1 yy 1 zz 1 xy 1 xz 1 yz 1 xx 1 yy 1 zz 1 xy <br> 1 xz 1 yz 1 xx 1 yy 1 zz 1 xy 1 xz 1 yz 1 xx 1 yy <br> 1 zz 1 xy 1 xz 1 yz 1 xxx 1 yyy 1 zzz 1 xxy 1 xxz 1 xyy <br> 1 yyz 1 xzz 1 yzz 1 xyz 1 xxx 1 yyy 1 zzz 1 xxy 1 xxz 1 xyy <br> 1 yyz 1 xzz 1 yzz 1 xyz 1 xxx 1 yyy 1 zzz 1 xxy 1 xxz 1 xyy <br> 1 yyz 1 xzz 1 yzz 1 xyz 1 xxxx 1 yyyy 1 zzzz 1 xxxy 1 xxxz 1 xyyy <br> 1 yyyz 1 xzzz 1 yzzz 1 xxyy 1 xxzz 1 yyzz 1 xxyz 1 xyyz 1 xyzz 1 xxxx <br> 1 yyyy 1 zzzz 1 xxxy 1 xxxz 1 xyyy 1 yyyz 1 xzzz 1 yzzz 1 xxyy 1 xxzz <br> 1 yyzz 1 xxyz 1 xyyz 1 xyzz 2 s 2 s 2 x 2 y 2 z 3 s <br> 3 s 3 x 3 y 3 z 4 s 4 s 4 x 4 y 4 z 5 s <br> 5 s 5 x 5 y 5 z 6 s 6 s 6 x 6 y 6 z 7 s <br> 7 s 7 x 7 y 7 z 8 s 8 s 8 x 8 y 8 z 9 s <br> 10 s 11 s 12 s 13 s 14 s 15 s 16 s 17 s 18 s <br><br> 1.1 2 -26.2774 -68.6408 -0.000835 0.001831 0.007799 -0.039056 -0.003584 0.000085 -0.000007 -0.000044 0.001268 -0.000090<br> -0.000884 -0.000546 -0.000032 0.000229 -0.008999 0.000766 0.008376 0.001887 0.000027 -0.001866<br> -0.001539 0.000712 -0.001532 -0.000012 0.002998 0.000031 0.006910 -0.003757 0.004071 -0.000081<br> -0.008341 0.000024 0.006417 0.013239 0.007054 0.000011 0.007693 0.000073 0.004158 0.004822<br> 0.004192 0.000015 0.000999 -0.000064 -0.000032 0.000001 -0.000077 0.000007 0.000121 0.000075<br> -0.000082 -0.000110 0.000011 0.000000 0.003298 -0.000182 -0.002906 -0.000111 -0.003233 0.000558<br> -0.000502 0.003328 -0.000129 -0.000012 0.001674 -0.000320 -0.001136 -0.000112 0.005665 0.003325<br> -0.003153 -0.005501 -0.000094 0.000066 0.000505 0.001400 0.000865 0.000009 -0.000230 0.000011<br> -0.000008 -0.000173 -0.000009 0.000395 0.000952 0.000528 -0.000014 0.000316 0.000008 0.000324<br> 0.002479 0.001891 0.000040 0.000871 0.000032 -0.000041 0.000810 -0.000036 0.001188 -0.000739<br> 0.001594 0.000003 -0.000587 0.000009 0.000037 -0.000399 -0.000239 0.000176 0.000234 0.000038<br> -0.000393 -0.000173 -0.000179 0.000175 -0.000026 0.000359 0.000170 0.000010 -0.000461 0.000018<br> -0.000313 0.000589 0.000012 -0.000018 0.000023 -0.000638 0.000389 -0.000006 -0.000307 0.992612<br> 0.034044 -0.000732 0.000149 0.002967 0.000164 -0.000652 -0.000010 -0.000011 -0.000333 -0.003952<br> -0.003617 -0.000508 -0.000504 0.000160 0.000150 0.000215 0.000301 -0.000406 -0.000409<br><br> 2.1 2 -26.0347 -68.5738 -0.001071 -0.000824 0.015304 -0.049342 -0.004573 0.000020 -0.000023 0.000112 0.000049 -0.000265<br> 0.000858 0.000032 0.000081 -0.001041 0.001935 0.001268 0.003563 -0.001189 0.000005 -0.002209<br> -0.000661 0.000439 -0.003578 0.000060 -0.002446 0.000092 -0.000079 -0.004952 0.003013 -0.000148<br> 0.004695 -0.000308 0.013098 0.016804 0.006087 0.000188 -0.006447 0.000290 0.005652 0.005882<br> 0.004334 -0.000052 -0.001169 -0.000012 -0.000137 0.000058 -0.000299 0.000001 -0.000057 -0.000092<br> -0.000147 0.000051 0.000002 -0.000006 -0.000283 -0.000597 -0.001823 -0.000076 -0.001076 0.000224<br> 0.000301 -0.002544 -0.000033 0.000083 -0.001620 -0.000010 0.005160 -0.000471 0.002540 -0.001784<br> -0.002604 0.008555 -0.000708 -0.000296 0.000964 0.001598 0.002008 0.000010 -0.000008 0.000017<br> 0.000034 0.000822 -0.000022 0.000719 0.001199 0.000558 -0.000007 -0.000240 -0.000042 0.002520<br> 0.002751 0.004115 -0.000024 0.001176 -0.000042 -0.000042 -0.000919 0.000088 0.001622 0.001184<br> 0.003177 0.000036 0.001051 0.000092 0.000056 -0.000593 0.000170 0.000276 0.000252 0.000013<br> -0.000228 0.000158 -0.000115 0.000242 -0.000009 -0.000238 -0.000166 0.000051 -0.000704 -0.000042<br> 0.000647 -0.000370 0.000002 -0.000299 -0.000001 0.000004 0.000046 0.000043 -0.000583 -0.000079<br> -0.000631 0.000165 0.000027 -0.000318 0.992679 0.033875 0.000050 -0.000029 0.003877 -0.000434<br> -0.000444 0.000304 0.000112 0.000355 0.000247 -0.000434 -0.000375 -0.002808 -0.002505<br><br> 3.1 2 -25.0894 -65.8193 0.000056 0.002654 -0.006362 0.004200 0.003007 0.000001 -0.000128 -0.000029 0.000001 -0.001416<br> -0.000284 -0.000302 0.006788 -0.000058 0.001336 -0.021606 0.002419 -0.000112 0.001221 -0.000025<br> 0.000523 -0.000038 0.000533 0.000044 0.000006 -0.000118 -0.003763 0.016016 -0.003058 -0.001041<br> 0.000380 -0.000612 -0.000959 -0.002594 -0.001296 0.000151 -0.000021 -0.000244 0.000463 -0.007554<br> 0.000444 0.000373 -0.000003 0.000214 0.000022 0.000838 0.000007 -0.000314 0.000004 -0.000056<br> -0.000032 0.000032 -0.000298 -0.000001 -0.000357 -0.002338 -0.000760 0.003301 -0.000306 0.000278<br> -0.000053 -0.000215 0.003187 0.000016 -0.000212 0.019491 -0.000812 0.000491 -0.000448 -0.000988<br> -0.000865 -0.000079 0.000619 -0.000016 0.000695 -0.002028 0.000585 0.000104 -0.000058 0.000077<br> 0.000051 -0.000023 0.000116 -0.000523 0.000384 -0.000555 0.000052 -0.000016 0.000044 0.002081<br> -0.008625 0.001769 0.000312 -0.000090 0.000386 0.000364 -0.000216 0.000302 -0.001631 0.001090<br> -0.001691 0.000141 -0.000076 0.000147 0.000084 -0.001241 0.000024 0.000669 0.000045 0.993377<br> 0.029049 -0.000337 0.002599 0.001307 0.000028 -0.000360 0.000023 0.000390 -0.000005 0.000027<br> -0.000353 0.000005 0.000427 -0.000058 0.000031 -0.000415 -0.000033 0.000372 -0.000004 0.000062<br> -0.000458 0.000043 0.000295 -0.000072 0.000057 -0.000300 0.000002 0.000362 -0.000007 -0.000121<br> -0.000245 0.000007 -0.000314 -0.000086 -0.000268 -0.000023 -0.000349 -0.000092 -0.000335<br><br> 4.1 2 -24.8655 -66.0868 -0.000510 0.000758 -0.000171 -0.008805 0.001471 0.000009 0.000053 -0.000031 0.000111 0.000801<br> -0.000295 0.000001 -0.004906 -0.000132 -0.000828 0.014860 0.003055 -0.000029 -0.000525 0.000000<br> 0.000961 -0.002618 0.000917 0.000036 0.000056 0.000104 -0.003775 0.010078 -0.003336 -0.000004<br> -0.000165 0.000756 0.004068 -0.001898 0.003589 0.000021 0.000250 0.000157 0.001621 -0.005138<br> 0.001680 0.000062 -0.000039 -0.000225 -0.000036 -0.000557 -0.000017 0.000325 0.000002 0.000028<br> -0.000047 0.000011 0.000317 0.000000 0.000363 0.003329 -0.000900 -0.002643 -0.000409 -0.000096<br> -0.000080 0.000155 -0.002563 -0.000015 0.000263 -0.018314 -0.001039 0.000879 -0.000456 0.000562<br> -0.001123 -0.000085 0.000737 0.000042 0.000695 0.000251 0.000648 -0.000003 -0.000038 -0.000023<br> -0.000051 0.000028 -0.000133 -0.000024 0.000421 -0.000039 -0.000065 0.000002 0.000005 0.001476<br> -0.002836 0.001405 -0.000024 0.000103 0.000004 -0.000430 -0.000113 -0.000322 0.000268 0.000753<br> 0.000289 -0.000134 -0.000026 -0.000031 0.993233 0.030288 -0.000209 -0.003211 0.001508 0.000152<br> -0.001116 0.000052 -0.000711 0.000043 0.000046 -0.000634 -0.000102 -0.000379 0.000005 0.000047<br> -0.000688 0.000010 -0.000363 0.000099 0.000053 -0.000760 0.000106 -0.000364 0.000044 0.000060<br> -0.000396 0.000074 -0.000316 -0.000109 0.000082 -0.000629 -0.000055 -0.000342 -0.000172 -0.000319<br> -0.000014 -0.000197 -0.000011 -0.000264 -0.000077 -0.000298 0.000021 -0.000304 -0.000037<br><br> 5.1 2 -16.7061 -59.4554 -0.000383 -0.001265 0.012795 -0.033943 -0.003240 0.000204 -0.000008 -0.000003 0.002227 -0.000093<br> -0.000070 -0.001384 0.000113 0.000078 -0.005418 0.000111 0.000031 -0.001458 -0.000031 0.000245<br> -0.001685 -0.000216 0.000005 0.000015 0.000108 -0.000008 0.004074 -0.004584 -0.001892 0.000187<br> -0.001350 -0.000060 0.002391 0.011521 0.011231 -0.000017 0.000709 -0.000016 0.002604 0.004104<br> 0.004277 -0.000042 0.000226 0.000055 -0.000419 0.000015 -0.000024 0.000004 0.000074 -0.000164<br> -0.000009 -0.000141 0.000002 -0.000009 0.000866 -0.000140 -0.000098 -0.000033 -0.000043 0.001303<br> 0.000002 0.001255 -0.000031 0.000041 0.010753 0.000118 0.000497 -0.000026 -0.000945 -0.000636<br> 0.000013 -0.000742 -0.000018 -0.000074 0.000919 0.001200 0.000664 -0.000024 -0.000064 -0.000021<br> 0.000009 0.000224 0.000007 -0.000022 -0.000090 0.000584 0.000005 0.000100 -0.000008 0.000427<br> 0.002590 0.001012 -0.000069 0.000760 -0.000074 0.000026 0.000038 0.000030 0.002412 0.001725<br> 0.000972 0.000012 0.000033 -0.000037 0.000051 -0.000348 0.000194 0.000156 -0.000011 0.000033<br> -0.000178 0.000180 -0.000079 -0.000007 0.992984 0.031536 -0.002526 0.000105 -0.001637 0.000007<br> -0.000534 -0.000281 0.000020 0.000122 -0.000527 -0.000330 -0.000293 0.000034 0.000371 -0.000017<br> 0.000138 -0.000286 -0.000012 -0.000113 -0.000012 -0.000133 -0.000368 0.000000 0.000102 0.000162<br> 0.000124 -0.000003 -0.000071 -0.000335 -0.000299 -0.001817 -0.001636 -0.000188 -0.000208<br><br> 6.1 2 -16.5580 -59.3165 -0.000118 -0.001298 0.012732 -0.031166 -0.003295 -0.000196 -0.000025 -0.000091 -0.002228 -0.000309<br> -0.001098 0.002297 0.000126 0.000546 0.002253 0.001380 0.003993 0.001383 0.000014 0.000710<br> -0.000814 -0.000435 -0.000180 -0.000016 -0.000319 0.000006 0.003762 -0.005296 -0.001048 0.000454<br> 0.003983 0.000107 0.002422 0.010907 0.009197 -0.000479 -0.004382 -0.000164 0.003152 0.003817<br> 0.003784 -0.000066 -0.000630 -0.000048 0.000397 0.000050 0.000077 0.000017 0.000205 0.000097<br> 0.000057 0.000170 0.000012 0.000006 -0.001310 -0.000571 -0.001467 -0.000103 -0.000276 -0.000902<br> -0.000723 -0.000693 -0.000169 0.000042 -0.006502 -0.000154 -0.000703 -0.000893 -0.005751 0.001031<br> -0.000100 -0.001646 -0.000348 -0.000370 0.000069 0.001237 0.000216 0.000030 0.000293 -0.000111<br> -0.000044 -0.000584 -0.000032 -0.000113 0.000259 0.000447 0.000071 -0.000422 -0.000004 0.000376<br> 0.002884 0.001464 -0.000240 -0.001950 0.000103 0.000070 0.000227 0.000044 0.002150 0.000125<br> 0.001230 -0.000186 0.000479 -0.000062 0.000055 -0.000388 -0.000161 0.000178 -0.000069 0.000036<br> -0.000200 -0.000156 -0.000107 -0.000069 0.000590 -0.000302 0.000100 0.000031 0.000437 0.000013<br> -0.000690 -0.000030 0.000031 0.000254 0.992895 0.032217 0.003175 0.000027 -0.000681 0.000013<br> -0.000275 0.000252 0.000021 0.000016 0.000001 -0.000031 0.000337 0.000038 -0.000095 -0.000250<br> -0.000257 -0.001632 -0.002025 -0.000312 -0.000306 0.000074 -0.000059 0.000101 0.000063<br><br> 7.1 2 -14.7766 -57.3870 -0.000513 -0.002875 0.016036 -0.036345 -0.003340 0.000121 -0.000015 -0.000486 0.001139 -0.000130<br> -0.004447 -0.000734 0.000323 0.003940 -0.003503 -0.000696 0.008942 -0.000240 0.000051 0.001419<br> -0.000109 -0.000503 -0.000741 0.000023 0.000139 -0.000043 -0.003786 -0.006674 0.005897 0.000017<br> -0.002262 0.000216 0.012053 0.012623 0.001922 0.000091 0.002804 -0.000447 0.004467 0.004344<br> 0.002620 0.000030 0.000541 0.000120 -0.000104 0.000009 0.000377 -0.000004 0.000128 -0.000064<br> 0.000204 -0.000033 0.000022 -0.000008 0.001357 0.000013 -0.003507 0.000055 -0.001849 0.000669<br> -0.002035 0.000086 -0.000017 0.000016 0.000785 0.000516 -0.011432 0.000117 -0.000934 0.000143<br> -0.000142 0.004416 -0.000187 0.000105 0.000673 0.001384 0.000167 -0.000007 0.000360 0.000005<br> -0.000042 -0.000251 0.000061 0.000657 -0.000079 -0.000158 -0.000014 0.000221 -0.000032 0.002154<br> 0.003585 -0.000698 -0.000050 -0.000501 -0.000078 0.000137 0.001230 -0.000128 0.001538 0.001428<br> 0.002455 0.000051 -0.000336 0.000060 0.000056 -0.000414 0.000043 0.000171 -0.000166 0.000036<br> -0.000210 0.000051 -0.000106 -0.000155 0.000035 -0.000401 -0.000153 0.000008 0.000348 0.992808<br> 0.032713 -0.000760 0.000453 0.003906 0.000070 -0.000597 0.000186 0.000015 0.000115 0.000026<br> -0.000265 0.000221 0.000020 0.000217 -0.000024 0.000269 -0.000146 0.000013 0.000239 0.000020<br> 0.000017 -0.000364 -0.000347 -0.002012 -0.001118 -0.000242 -0.000278 0.000153 0.000134<br><br> 8.1 2 1.1796 -16.4644 -0.000961 -0.017386 -0.277402 0.891764 0.068796 -0.002638 0.000178 -0.000206 -0.033359 0.001645<br> 0.000855 -0.086703 -0.002443 0.022535 0.618457 -0.000270 -0.107475 0.027067 0.001241 -0.007750<br> -0.004837 0.008163 0.001799 -0.000049 0.002228 -0.000186 -0.272902 0.083965 0.043988 -0.003912<br> -0.002219 0.000309 -0.168278 -0.268833 -0.278588 0.001566 0.014512 -0.000296 -0.037499 -0.108502<br> -0.105801 -0.000378 -0.002828 -0.000677 -0.002868 -0.000293 -0.001577 0.000204 0.001499 0.003779<br> -0.000071 0.004006 -0.000059 0.000143 -0.075573 0.002824 0.026224 -0.000964 0.004503 -0.079893<br> 0.008901 -0.076349 0.000688 -0.001040 -0.416650 -0.004021 0.034724 0.001981 0.024710 -0.085675<br> 0.022528 -0.080947 -0.000354 0.001796 0.035155 -0.025748 -0.016554 0.000534 0.000537 0.000446<br> -0.000017 -0.002671 -0.000016 0.007022 0.007783 -0.012689 -0.000072 -0.001042 0.000107 0.116788<br> -0.071039 -0.037285 0.001393 -0.003697 0.001188 0.000051 -0.001879 0.000158 0.001136 0.006999<br> -0.031575 -0.000204 -0.002419 0.000419 -0.000724 0.006110 -0.002640 -0.001452 -0.000103 -0.000501<br> 0.003456 -0.002503 0.000147 -0.000118 0.248462 -1.005012 0.436058 -0.007728 0.198379 -0.000781<br> 0.013784 0.000569 -0.000335 -0.004880 0.013806 -0.049453 -0.026396 -0.001112 0.003367 0.000188<br> -0.002343 0.004148 0.000100 0.001538 0.000479 -0.001923 0.007168 -0.000112 -0.002349 -0.003198<br> -0.002885 0.002456 0.004215 0.006639 0.005890 0.042153 0.043347 0.001239 0.001439<br><br> 9.1 2 1.2891 -16.3737 -0.000414 -0.026740 -0.203286 0.724352 0.062803 0.001745 0.000276 0.000741 0.022120 0.003334<br> 0.012335 0.068305 0.003482 0.047114 -0.456513 -0.039420 -0.302519 -0.030846 -0.000619 -0.016239<br> -0.006143 0.005624 -0.004258 -0.000933 -0.008257 -0.000898 -0.245186 0.069768 -0.009331 -0.019003<br> -0.139424 -0.007076 -0.116277 -0.221615 -0.220192 0.005963 0.040300 0.000942 -0.050048 -0.090530<br> -0.079840 0.002965 0.025775 0.001777 -0.000967 -0.000605 -0.001943 0.000338 0.002557 -0.002749<br> -0.000934 0.001826 0.000027 0.000356 0.061825 0.012925 0.072489 -0.000681 -0.001979 0.060938<br> 0.034981 0.037201 0.003545 -0.002791 0.326940 0.009948 0.108192 0.019633 0.144088 0.055812<br> 0.046880 0.097639 0.008589 0.006230 0.032201 -0.022928 -0.003866 0.001794 0.012625 0.002651<br> 0.001188 0.018175 0.001068 0.005471 0.005543 -0.007849 -0.000101 0.009327 0.000833 0.094780<br> -0.060329 -0.013641 0.007819 0.062770 0.004978 0.002335 0.034817 0.002248 0.001580 0.027958<br> -0.020724 0.002618 0.016133 0.002648 -0.000684 0.005903 0.002674 -0.001587 0.000798 -0.000502<br> 0.003675 0.002565 0.000707 0.000838 -0.016013 0.071490 -0.027858 0.000520 -0.010159 -0.000603<br> 0.010563 0.003688 -0.000180 -0.002643 0.248382 -1.009886 -0.491079 -0.021659 0.024986 0.000092<br> 0.001575 -0.005138 -0.000435 -0.002433 -0.000075 0.000432 -0.005850 -0.000592 0.001578 0.003455<br> 0.003377 0.045551 0.053596 0.005388 0.005154 -0.004055 -0.001977 -0.002931 -0.002542<br><br> 10.1 2 2.2759 -15.4134 -0.000345 -0.016832 0.041551 -0.039224 -0.001095 0.000456 0.001056 0.000223 0.006957 0.015472<br> 0.002056 0.003060 0.009564 -0.000239 -0.068701 -0.166252 -0.014270 0.001845 0.009382 0.001434<br> 0.001398 -0.002169 -0.003078 0.005508 0.000047 -0.002073 -0.028018 -0.013311 -0.012857 -0.131916<br> -0.010771 0.001421 0.029243 0.012258 0.010613 0.065748 0.007629 -0.003843 -0.001033 0.002516<br> 0.004286 -0.010121 -0.004067 0.002631 -0.000791 0.000527 0.000221 -0.002946 -0.000317 -0.000152<br> 0.000051 0.000064 0.000129 -0.000555 0.022611 0.031692 0.003579 0.043228 0.004852 0.007864<br> 0.001230 0.007667 0.018820 0.001699 0.013022 0.089138 0.006667 -0.033466 -0.006020 0.014315<br> 0.003814 0.014282 0.030393 -0.000595 0.001592 0.000782 0.000864 0.009554 0.000656 0.014336<br> 0.000111 0.001128 0.000463 0.001122 0.000964 0.000488 -0.000052 0.000518 0.006381 0.008615<br> 0.006717 0.007184 0.042922 0.003679 0.031473 0.000186 0.002169 -0.000279 0.003431 0.003718<br> 0.003818 0.002224 0.001015 0.014624 0.000637 -0.006948 -0.001784 0.001082 -0.000034 -0.000732<br> 0.007033 0.000103 0.002071 -0.000207 0.000019 -0.003212 -0.040378 1.026465 0.128027 0.000012<br> 0.000341 -0.000529 0.000604 -0.000618 -0.000707 0.005355 0.002100 -0.012563 0.009736 0.000068<br> -0.001021 0.000421 0.001004 -0.000100 0.000106 -0.001043 0.000594 0.002313 -0.001018 0.000811<br> -0.002433 0.007544 -0.003994 -0.001439 0.000663 -0.064046 0.059240 0.000834 -0.000047<br><br> 11.1 2 2.2973 -15.3119 -0.001637 -0.108202 0.349901 -0.484954 -0.034531 0.003043 0.000033 0.000450 0.050789 -0.000170<br> 0.001047 0.060485 -0.000948 -0.026206 -0.674274 0.006905 0.112941 -0.001261 -0.000416 0.000599<br> 0.018392 -0.018384 -0.017782 -0.000514 -0.003999 -0.000179 -0.135591 -0.070974 -0.091774 0.018772<br> -0.094090 0.000724 0.256121 0.130123 0.145857 -0.007026 0.039462 -0.000312 0.040603 0.046821<br> 0.039642 -0.001584 0.007672 0.000158 -0.006509 -0.000320 0.002356 0.000519 -0.003346 -0.000733<br> 0.000956 0.001434 -0.000010 0.000039 0.198409 0.001319 -0.023274 -0.005395 0.024002 0.069951<br> -0.017003 0.063798 -0.000459 0.000864 0.174565 -0.008295 -0.043209 0.008921 -0.099677 0.144248<br> -0.006424 0.152978 -0.001115 -0.001666 0.000454 0.005868 0.006792 -0.001608 0.007314 -0.002209<br> -0.000083 0.011048 -0.000117 0.005268 0.004457 0.003497 -0.000055 0.005177 -0.000952 0.027962<br> 0.048590 0.054522 -0.006360 0.037019 -0.005029 -0.000046 0.024229 0.000134 0.013906 0.018021<br> 0.028879 -0.000573 0.010736 -0.002446 -0.000430 0.004097 -0.001539 -0.001716 -0.001259 -0.000047<br> 0.000217 -0.002043 0.000550 -0.000971 -0.006388 -0.002206 -0.377376 -0.130359 0.941847 0.001782<br> -0.000983 -0.001070 -0.000297 -0.006603 -0.003057 0.023921 0.008885 0.011007 0.074533 0.000834<br> -0.011072 0.002728 -0.000164 -0.002620 0.001350 -0.013540 0.006858 -0.000007 -0.010273 -0.003910<br> -0.003300 0.003290 0.006890 0.005666 0.004031 -0.029851 -0.031243 -0.001448 -0.001452<br><br> 12.1 2 2.4142 -15.2998 -0.000099 -0.001332 -0.001240 0.009432 0.001072 -0.000155 0.001513 -0.000084 -0.001900 0.021315<br> -0.001372 0.002230 0.021068 -0.000388 0.004664 -0.261101 0.012542 -0.001269 0.009469 -0.001211<br> -0.000854 -0.000434 0.000370 -0.008247 0.000193 -0.005905 -0.012501 0.007516 -0.002211 0.103836<br> -0.007543 0.041498 -0.000627 -0.007119 -0.000180 -0.065466 0.002944 -0.029758 -0.001755 0.000187<br> -0.002498 0.013452 -0.001758 0.006848 0.000355 -0.000227 0.000073 -0.002228 0.000177 -0.000175<br> 0.000027 -0.000020 -0.000160 -0.000433 -0.004875 0.055733 -0.003524 0.044556 -0.002611 0.000811<br> -0.001038 -0.001317 0.031787 0.006585 0.004856 0.127650 -0.003782 -0.005291 0.000750 -0.006755<br> -0.004345 0.000690 0.037944 -0.025008 0.001914 -0.001506 0.000042 -0.006223 0.000589 -0.011056<br> -0.004020 0.000739 -0.003425 0.000775 0.000488 -0.000340 0.000584 0.000589 -0.004210 0.007312<br> -0.002775 -0.000200 -0.031867 0.002688 -0.019034 -0.006522 0.002390 -0.007688 -0.000258 0.002181<br> -0.001166 -0.007938 0.000589 -0.009753 0.000672 -0.007389 0.001616 0.000715 0.000880 -0.000699<br> 0.006967 -0.000670 0.001594 -0.000356 -0.000304 0.002231 0.002874 0.018713 -0.006617 -0.000030<br> -0.000005 -0.000068 0.000291 0.000132 0.000602 -0.003350 -0.052386 1.037702 -0.039358 0.000007<br> -0.000139 -0.000112 0.001442 -0.000121 -0.000106 0.001187 -0.000349 0.001700 0.000394 -0.000293<br> -0.000039 -0.065947 0.070575 -0.000619 0.001130 0.003178 -0.002950 0.002169 -0.001879<br><br> 13.1 2 2.4391 -15.1593 -0.002822 -0.081648 0.296091 -0.473833 -0.033495 -0.002945 -0.000106 -0.000294 -0.050293 -0.002403<br> -0.015211 -0.087635 -0.005793 -0.046603 0.796243 0.045799 0.343966 -0.000641 -0.000248 0.000411<br> 0.016745 -0.014725 -0.007909 0.002143 0.019982 0.000939 -0.102553 -0.066147 -0.016278 0.000874<br> 0.103529 0.007598 0.239643 0.128603 0.130067 0.006675 0.008115 0.000424 0.036391 0.048569<br> 0.033012 -0.001826 -0.014324 -0.002138 0.005349 0.000214 0.001052 0.000111 0.001034 0.001471<br> 0.000509 -0.001532 0.000027 -0.000109 -0.221236 -0.010759 -0.065752 -0.005582 -0.033678 -0.082783<br> -0.038698 -0.060463 -0.003291 0.001278 -0.192889 -0.020553 -0.175030 -0.001095 -0.048130 -0.167768<br> -0.058238 -0.210369 -0.011598 -0.000851 0.000288 0.007896 -0.004742 -0.001231 -0.015940 -0.000297<br> -0.001105 -0.013508 -0.000970 0.005715 0.001580 0.000493 -0.000646 -0.006183 -0.000067 0.023115<br> 0.048789 0.016063 -0.000969 -0.042208 -0.003413 -0.003490 -0.054668 -0.003512 0.013061 -0.000032<br> 0.018515 -0.001094 -0.023611 -0.001713 -0.000221 0.002044 0.002171 -0.001026 -0.000192 -0.000120<br> 0.001073 0.001860 0.001167 -0.000278 -0.001944 0.024782 0.022059 -0.000172 -0.080015 0.000881<br> -0.002484 0.003324 0.000215 -0.001739 -0.007067 -0.001022 -0.009708 0.035160 1.022989 0.000654<br> -0.004212 -0.004222 -0.000550 -0.009145 0.000864 -0.011920 -0.003667 0.000211 -0.001387 0.000282<br> -0.000100 -0.017544 -0.023448 0.006035 0.003758 0.007621 0.008557 -0.002898 -0.003436<br><br> 14.1 2 2.8425 -14.5295 0.004679 0.034888 0.267518 -0.920631 -0.071078 -0.002303 0.000273 0.008759 -0.010074 0.001286<br> 0.024157 0.033042 -0.002048 -0.234844 -0.091618 0.002432 0.963371 -0.002952 0.000566 0.018879<br> -0.009806 -0.003188 0.002370 0.000249 -0.001707 -0.000914 -0.037168 -0.053807 0.249602 -0.000799<br> -0.082269 0.005739 0.257505 0.265133 0.291661 0.000508 -0.003090 -0.000550 0.105068 0.105797<br> 0.045751 0.000445 0.022984 0.000665 -0.002207 0.000050 0.010034 -0.000032 0.003297 0.000158<br> 0.000715 -0.001110 0.000304 0.000021 0.021153 -0.000347 -0.136628 0.000237 -0.080069 0.007187<br> -0.090312 -0.015426 0.001291 -0.000512 0.043464 -0.000150 -0.458535 -0.000004 -0.173206 0.011575<br> -0.168989 0.049974 -0.001660 0.001284 0.020687 0.024035 -0.038698 0.000173 0.015131 0.000217<br> -0.001010 0.007034 -0.000487 0.012791 -0.012123 -0.009027 -0.000553 0.006172 -0.000293 0.050694<br> 0.063296 -0.139208 -0.000043 0.033235 -0.000090 -0.001968 0.035121 -0.002034 0.035835 -0.021746<br> -0.023406 -0.000629 0.014911 0.000288 0.000385 -0.002727 0.000485 0.000327 -0.000979 0.000305<br> -0.001871 0.000479 0.000218 -0.000688 -0.023235 0.092162 0.149706 -0.002441 0.063891 -0.233068<br> 0.900788 -0.114374 0.028856 0.517946 -0.001581 -0.000477 -0.009585 -0.000526 0.005228 0.000251<br> -0.003203 0.001812 0.000067 0.001416 -0.000167 0.001879 -0.001397 -0.000013 0.003003 0.001979<br> 0.001780 -0.004356 -0.004133 -0.044646 -0.031752 0.000890 0.000457 0.000944 0.000805<br><br> 15.1 2 2.8552 -15.5005 0.002064 0.101219 -0.388534 0.642722 0.036782 -0.005022 -0.000036 0.001140 -0.064832 -0.000449<br> 0.018117 -0.185414 0.000217 0.004794 1.327459 0.002312 -0.164412 -0.005140 0.000276 -0.003963<br> -0.047810 0.022833 0.018838 0.000207 0.012168 0.000189 0.017531 0.106308 0.072907 0.000794<br> -0.011156 -0.001122 -0.388904 -0.164788 -0.165803 0.000851 0.017275 0.000434 -0.029617 -0.067195<br> -0.044588 -0.002289 0.003102 0.000073 -0.001396 -0.000003 -0.002053 0.000186 0.000629 0.004434<br> -0.000649 0.000483 -0.000111 0.000016 -0.267423 -0.000880 0.033952 -0.001370 0.033326 -0.146319<br> 0.018074 -0.133486 -0.000177 0.000137 -0.452608 -0.000525 0.096812 0.000663 -0.014877 -0.252763<br> 0.033587 -0.271433 -0.000498 -0.000763 0.031460 -0.013083 -0.005404 -0.000148 0.001839 -0.000158<br> 0.000202 -0.000371 0.000054 -0.002632 0.001655 -0.004327 0.000153 -0.000098 0.000013 0.057138<br> -0.082351 -0.060182 -0.000332 0.002194 -0.000386 0.000258 -0.004624 0.000459 0.016248 0.018946<br> -0.043990 -0.000137 -0.001894 -0.000433 0.000264 -0.002347 0.001688 0.002085 -0.000196 0.000097<br> -0.000700 0.001662 -0.001716 -0.000198 -0.130083 0.561520 0.868949 -0.005099 0.291830 0.044526<br> -0.179606 0.017015 -0.005367 -0.093983 0.002834 -0.006117 0.023085 0.000814 0.011372 -0.000028<br> 0.000058 -0.003187 -0.000186 -0.002806 0.000188 -0.004465 -0.000506 -0.000157 0.002822 0.000396<br> -0.000389 0.001151 0.000124 0.006248 0.003449 0.008099 0.015133 -0.005666 -0.006086<br><br> 16.1 2 3.0349 -15.4021 -0.002267 -0.070128 0.301572 -0.546992 -0.033041 -0.002949 -0.000145 -0.004185 -0.035593 -0.001357<br> -0.041463 -0.187398 -0.009447 -0.040594 1.108156 0.052337 0.488319 -0.000618 0.000380 0.000833<br> 0.037042 -0.018398 -0.000023 0.003460 0.036103 0.001980 0.073132 -0.077427 -0.079444 0.009012<br> 0.048359 0.002747 0.325798 0.132065 0.165217 0.011614 0.106543 0.005208 0.024369 0.057986<br> 0.041266 -0.002149 -0.006952 -0.000923 -0.001377 0.000271 0.000061 -0.000507 -0.002465 0.003434<br> 0.001968 -0.002315 -0.000131 -0.000337 -0.191913 -0.011344 -0.122064 -0.000966 -0.037371 -0.118406<br> -0.054883 -0.108482 -0.005240 0.001361 -0.427260 -0.024949 -0.219807 -0.004116 -0.011309 -0.211650<br> -0.099209 -0.164425 -0.008208 0.004973 -0.039873 0.009410 0.008300 -0.002866 -0.017167 -0.000843<br> -0.000250 -0.007798 -0.000361 -0.001034 -0.004945 0.005261 -0.001040 -0.001959 -0.000687 -0.097372<br> 0.069071 0.046402 -0.004039 -0.028990 -0.009337 -0.003626 -0.058773 -0.003420 -0.028858 -0.011976<br> 0.035800 0.001745 -0.032197 -0.002651 -0.000387 0.003586 0.001108 -0.002450 0.000901 -0.000174<br> 0.001311 0.001247 0.001962 0.000919 0.004548 -0.025248 -0.024702 0.000530 -0.015855 -0.007066<br> 0.039594 -0.001699 0.000570 0.006959 0.135611 -0.591782 0.930380 0.045582 0.057075 -0.000318<br> 0.005675 -0.000015 -0.000116 0.000323 -0.000192 0.003429 -0.003537 -0.000382 0.001929 0.004594<br> 0.004805 -0.017666 -0.019430 0.001442 0.002479 -0.002916 -0.000935 0.000940 0.001818<br><br> 17.1 2 4.0965 -13.4250 0.001670 -0.013235 0.051661 -0.070103 -0.003129 0.001233 -0.002489 -0.005418 0.007853 -0.021668<br> -0.033588 -0.008480 -0.005271 0.032323 -0.009610 0.173936 0.054413 -0.000048 -0.008832 0.000762<br> -0.002766 -0.003967 0.005898 -0.002098 -0.002125 0.007820 -0.024385 -0.031196 0.024386 0.032651<br> -0.002323 -0.129780 0.022524 0.028582 -0.008930 -0.015903 0.003926 0.067250 0.008331 0.008422<br> -0.002691 -0.001041 0.001779 -0.005461 0.000030 0.000854 -0.003280 0.000368 0.000033 -0.000288<br> 0.001272 0.000921 -0.001391 0.000412 0.005918 -0.039843 -0.022862 -0.022930 -0.013647 0.002918<br> -0.015072 0.001991 -0.028001 0.003698 0.003343 -0.086232 -0.050099 -0.025432 -0.007939 0.000993<br> -0.002237 0.005553 0.019380 -0.017055 0.001940 0.003467 -0.003590 -0.003734 -0.000749 -0.003829<br> 0.014445 0.000750 0.008119 0.001477 0.000591 -0.000215 0.005843 -0.000006 0.000413 0.012813<br> 0.013778 -0.008281 -0.008603 -0.001189 -0.007567 0.029807 0.001182 0.046505 0.007704 0.004145<br> 0.005534 0.015646 -0.000496 -0.008255 -0.000410 0.004482 0.000694 -0.000366 -0.002511 0.000714<br> -0.006702 -0.000227 -0.001899 0.000765 -0.000112 0.000312 0.000031 -0.002918 0.001392 -0.000892<br> 0.011807 0.058865 -1.026440 0.059851 -0.000202 0.000841 -0.001210 -0.001945 0.002199 -0.000001<br> 0.000026 0.000274 -0.001755 0.000423 0.000079 -0.000835 -0.000697 -0.000947 0.000362 -0.001785<br> 0.002073 0.000491 -0.001196 0.058864 -0.046461 -0.001596 -0.000351 -0.001086 0.001286<br><br> 18.1 2 4.1353 -13.3261 -0.003553 0.006621 -0.043517 0.065213 0.000029 0.002610 0.000284 0.003243 0.016498 0.002476<br> 0.021947 -0.027327 0.000995 0.004204 0.021124 -0.021125 -0.149641 -0.001124 0.000916 0.006565<br> 0.008638 0.003515 -0.005804 0.000031 -0.005719 -0.001090 -0.033162 0.019651 0.052459 0.001166<br> 0.102701 0.008679 0.004171 -0.021558 -0.045765 -0.000245 -0.049448 -0.005465 0.005387 -0.007342<br> 0.003255 -0.001018 -0.016352 0.001061 0.001660 -0.000196 0.001391 0.000068 0.000351 0.000157<br> -0.001616 -0.000716 0.000092 0.000009 -0.002019 0.005775 0.047317 0.001545 0.000257 -0.003926<br> 0.021310 0.028077 0.003131 0.000521 -0.009681 0.008479 0.030417 0.005380 0.070925 0.009991<br> 0.024112 -0.083177 -0.000052 -0.001567 0.007301 -0.002053 -0.004605 -0.000112 -0.010807 -0.000185<br> -0.000933 -0.007981 -0.000388 0.001815 -0.003715 -0.003383 -0.000469 -0.005661 -0.000007 0.012621<br> -0.009495 -0.024369 -0.000349 -0.029602 -0.000224 -0.001532 -0.033470 -0.002853 -0.000838 -0.002355<br> -0.007338 -0.000903 -0.010483 -0.000524 -0.000069 0.000673 -0.001071 -0.000254 0.000027 -0.000075<br> 0.000662 -0.001066 -0.000036 -0.000063 0.002116 -0.014547 -0.006409 0.001045 -0.016795 0.001870<br> -0.010985 0.991901 0.072533 0.229985 -0.001353 0.007051 -0.009014 0.000264 0.014170 -0.000925<br> 0.012148 -0.003314 -0.000218 0.002021 0.000708 -0.009504 -0.003510 0.000309 -0.000438 0.003211<br> 0.002942 -0.000796 -0.000232 -0.017693 -0.009293 -0.006357 -0.002918 -0.001935 -0.002752<br><br> 19.1 2 4.8192 -12.5529 -0.022367 0.244040 -0.577909 0.254960 0.004883 -0.016509 0.002748 0.082560 -0.098940 0.016469<br> 0.496703 0.142371 -0.022500 -0.738278 -0.056936 0.005852 0.323779 0.004249 -0.001780 -0.025985<br> 0.021561 0.062366 -0.092206 0.000118 0.028769 -0.006112 0.282532 0.391675 -0.078138 0.002601<br> 0.096991 -0.023254 0.059695 -0.204157 0.335902 0.002154 -0.084697 0.024785 -0.028589 -0.031655<br> 0.001631 -0.000267 -0.012746 -0.002344 0.012789 -0.000283 0.061538 -0.000324 -0.009464 0.001719<br> -0.012160 -0.028574 0.002067 -0.000839 -0.107452 0.009501 0.163102 0.004035 0.170377 -0.017003<br> 0.091814 0.048308 0.006203 0.003629 -0.004203 -0.012440 0.102715 0.004389 0.018198 0.023443<br> -0.117291 -0.047798 0.012892 0.000358 -0.035695 -0.018103 0.030945 -0.000740 0.002388 0.000009<br> 0.001355 -0.021081 0.000783 -0.005829 -0.020675 -0.006508 -0.000724 -0.000606 -0.001148 -0.159873<br> -0.132987 -0.060799 -0.002417 -0.059138 -0.001922 0.000173 0.027018 0.009554 -0.105687 -0.023399<br> -0.092673 0.003651 -0.001109 0.002254 -0.001778 0.018327 -0.000780 -0.007575 0.003270 -0.001200<br> 0.010146 -0.001189 0.005701 0.003997 0.010892 -0.080096 -0.050827 -0.001153 -0.032877 -0.078683<br> 0.169732 0.151601 -0.059300 -0.662780 0.008886 -0.069831 0.047731 0.001247 -0.012591 -0.000779<br> 0.008993 -0.001743 -0.000425 0.000069 -0.000677 0.006015 0.001409 -0.000777 0.001332 0.001402<br> 0.002068 -0.000588 -0.000710 0.074306 0.028562 -0.001347 -0.000773 0.000284 0.001677<br><br> 20.1 2 5.0692 -11.4517 0.066722 -0.145663 0.194397 0.751156 0.061393 0.023200 -0.004146 -0.119321 0.120069 -0.024568<br> -0.647642 -0.312865 0.043253 1.448422 0.764639 -0.054933 -2.861500 -0.010722 0.002707 0.049840<br> -0.020313 -0.068828 0.066796 0.000405 -0.013434 0.006873 -0.271428 -0.465297 0.159804 -0.001363<br> -0.109022 0.027488 -0.393874 0.027288 -1.244243 0.000655 0.267701 -0.049362 -0.041034 -0.062030<br> -0.065341 0.000628 0.000125 0.004745 -0.011912 0.000196 -0.084861 0.000363 0.006046 -0.001223<br> 0.012308 0.033797 -0.002211 0.000755 -0.009610 -0.005513 0.175458 -0.001968 -0.004615 -0.045586<br> 0.116278 -0.090527 -0.010434 -0.002805 -0.282970 0.042736 0.634491 0.002506 0.430568 -0.168165<br> 0.634980 0.033551 -0.019550 0.001841 0.029797 0.013466 0.013166 0.000428 -0.012459 -0.000274<br> -0.001486 0.007191 0.001963 -0.000549 0.034387 0.006666 0.001436 -0.000884 0.000858 0.127130<br> 0.087341 0.151212 0.000963 0.007364 -0.000274 0.008523 -0.035640 -0.014198 0.088544 0.067742<br> 0.182764 -0.002018 -0.033716 -0.001092 0.003673 -0.036712 0.002138 0.016194 -0.007885 0.002341<br> -0.019519 0.003095 -0.012418 -0.009616 -0.015630 0.109920 0.077458 0.002447 0.060556 -0.144925<br> 0.908559 0.157338 0.002863 -0.631867 -0.011741 0.084673 -0.069565 -0.001579 0.025749 0.001261<br> -0.014694 0.006562 0.001118 0.004934 0.000326 -0.000440 -0.004778 0.001469 0.002711 -0.004013<br> -0.004699 -0.007507 -0.007671 -0.076832 -0.017528 -0.008698 -0.008349 0.002557 0.000404<br><br> 21.1 2 6.4723 -12.2508 -0.625048 -1.089844 -0.075970 0.413055 0.022608 0.002567 0.002306 0.208945 -0.018751 0.007877<br> 0.900879 -0.079834 -0.009456 -0.616350 0.613397 0.024422 -0.541798 -0.008854 -0.002067 -0.019416<br> 0.104187 -0.036854 0.066685 0.004728 -0.074482 -0.002749 -0.146995 -0.225082 -0.138428 0.007338<br> -0.103952 -0.011810 -0.411448 -0.026268 0.047238 -0.002459 0.194899 0.012306 0.015835 -0.060136<br> -0.056052 0.001215 -0.024704 -0.002346 -0.032079 -0.000182 -0.037119 0.003437 0.121883 -0.000704<br> 0.061940 0.046792 -0.000909 -0.000510 0.024138 -0.003668 0.410934 -0.013741 -0.285709 -0.085015<br> 0.165397 -0.035671 0.007712 -0.005815 -0.211766 -0.007109 0.270371 -0.003525 0.086586 -0.125559<br> 0.098763 -0.034553 -0.001035 0.002531 0.072538 -0.021753 0.016731 0.002608 -0.032336 0.000087<br> -0.000639 -0.015301 -0.000172 -0.010141 0.007531 0.008805 0.000318 -0.008849 -0.001585 0.055526<br> 0.055796 0.048139 -0.000773 0.104067 -0.002761 0.001264 0.014995 0.012083 0.088735 -0.293734<br> 0.013191 -0.009472 -0.026794 -0.006634 0.000574 -0.005425 0.001687 0.005185 -0.000583 0.000323<br> -0.002274 0.001893 -0.003883 -0.000287 -0.017011 0.125995 0.097544 0.000925 0.031875 0.002138<br> -0.027031 -0.053314 -0.012694 -0.031136 -0.006264 0.037845 -0.039815 -0.003281 -0.031030 0.001034<br> -0.008254 0.004632 0.000291 -0.003816 -0.000040 0.000609 0.000471 -0.000193 -0.003653 -0.005212<br> -0.005339 -0.001423 -0.002620 0.051648 0.018690 -0.004479 -0.004237 0.003667 0.004287<br><br> 22.1 2 6.5520 -10.2017 -0.075281 0.003947 -0.200808 -0.082663 -0.008023 -0.093599 -0.003739 0.029787 -0.355779 -0.010771<br> 0.229087 0.502394 0.004150 -0.329251 -1.194229 -0.019444 -0.161850 0.027328 0.001381 0.002723<br> -0.133137 -0.126882 0.115251 -0.000689 0.141181 0.008151 -0.159753 -0.161240 0.302072 -0.006426<br> 0.128881 0.010181 0.254564 0.026868 -0.161147 -0.017907 -0.597616 -0.021295 -0.009406 0.008284<br> 0.026091 0.002494 0.083175 0.003204 -0.069572 -0.001267 -0.050475 -0.002142 0.010844 -0.037487<br> 0.082815 0.062651 0.001731 0.006003 0.225132 0.005358 -0.036129 0.007068 0.217003 0.131947<br> -0.042671 -0.402782 -0.021249 -0.022238 0.361435 0.008081 -0.025038 0.002021 0.096571 0.247214<br> 0.049998 0.062954 -0.002160 -0.004975 -0.059764 -0.026534 0.018909 0.001048 0.076707 -0.000223<br> 0.001120 0.050667 0.002930 -0.018686 0.051918 0.023535 0.003583 0.002376 0.004524 -0.074274<br> 0.087451 -0.354543 0.001902 0.081449 0.009529 0.002547 -0.292923 -0.021795 -0.008070 0.186508<br> -0.051550 0.006120 0.104544 -0.014823 -0.000072 0.000534 -0.003375 -0.000720 -0.000983 0.000000<br> -0.000266 -0.003671 -0.000009 -0.001142 0.011974 -0.113121 -0.051217 -0.001915 -0.058682 0.004592<br> -0.042479 0.107836 0.006063 0.060702 -0.014994 0.119083 -0.086341 -0.002272 0.027897 -0.001596<br> 0.012652 -0.005898 -0.000484 0.004197 0.001322 -0.008860 -0.006997 0.001047 -0.001841 0.010530<br> 0.010954 -0.003621 -0.003286 -0.006166 0.000489 -0.001683 -0.002045 -0.008957 -0.009997<br><br> 23.1 2 7.0637 -10.2373 -0.652175 -1.532265 0.506121 0.743327 0.051312 -0.037484 0.002073 0.146521 -0.128648 -0.007217<br> 0.342779 0.090331 0.035350 0.588574 -0.118012 0.002047 -1.412924 0.007412 -0.001964 -0.001481<br> 0.261938 0.353401 0.020852 -0.002404 0.093558 -0.003198 -0.007078 0.198705 -0.785927 -0.006892<br> 0.174502 -0.013333 -0.295399 -0.122816 -0.423537 -0.011771 -0.147611 -0.003210 -0.077169 -0.093032<br> -0.016528 0.001398 0.011451 -0.001704 -0.046439 0.001619 0.193082 -0.003840 -0.029834 0.032727<br> -0.180692 -0.006675 0.000797 0.008332 0.265616 -0.011038 -0.239518 0.014466 0.145806 -0.076350<br> 0.450829 -0.190304 -0.008342 -0.023002 0.000850 0.007729 0.608961 -0.006554 0.195383 0.045529<br> 0.207232 -0.017445 -0.003914 -0.000705 0.043494 0.057647 0.067414 0.001163 0.074049 0.000470<br> -0.000526 -0.033971 -0.001006 0.034604 -0.050274 -0.042323 -0.000496 0.016860 -0.000205 0.042499<br> -0.180656 0.205538 0.008250 0.189159 0.007728 0.016005 -0.275303 -0.000628 0.000260 0.103585<br> 0.288770 0.015607 -0.041894 -0.018996 0.000974 -0.009123 -0.001303 0.007569 0.001259 0.000587<br> -0.004015 -0.001204 -0.005681 0.001062 -0.004010 0.031119 0.029785 -0.001272 0.003721 -0.011484<br> 0.086202 0.055709 -0.014541 -0.097349 -0.001379 0.046886 -0.010757 0.000134 0.042873 -0.000174<br> 0.000346 -0.001611 0.000043 -0.002736 0.000969 -0.005086 -0.002729 0.000796 -0.008639 -0.000185<br> -0.000761 0.007881 0.007236 0.044398 0.004106 0.001248 -0.000207 -0.002442 -0.002432<br><br> 24.1 2 7.4662 -9.1645 -0.015705 -0.054789 0.036799 0.037855 0.001829 -0.004804 0.147265 0.002664 -0.024328 0.778106<br> -0.003213 0.022882 -0.725772 0.025385 0.022980 -0.882061 0.017759 0.000051 0.005545 -0.001710<br> 0.007803 0.010639 0.000651 0.021002 0.007172 -0.154389 -0.016353 -0.005447 -0.036655 0.090895<br> 0.020607 -0.548217 -0.019015 -0.014656 0.007069 0.033039 -0.006282 -0.148943 -0.001972 -0.003656<br> -0.003036 -0.011024 -0.001261 0.050057 -0.001575 -0.115601 -0.003869 -0.015065 0.004340 0.003052<br> 0.001081 -0.005839 0.304159 -0.066830 0.004852 0.646387 0.008455 0.158135 -0.018164 -0.012002<br> -0.021364 -0.004007 -0.507984 0.152233 -0.011064 0.254716 0.000504 0.140766 -0.001631 -0.001201<br> -0.001603 -0.009640 0.262819 -0.026427 0.002195 0.002260 -0.003176 0.001736 0.003704 0.002770<br> -0.020642 -0.002894 0.107335 0.001854 -0.000709 0.001239 -0.006078 0.000175 -0.029778 0.005089<br> 0.004085 0.035451 -0.005640 0.011130 -0.044796 0.248410 -0.012035 -0.255858 0.003664 -0.001160<br> -0.015051 -0.005126 -0.004189 0.078796 -0.000280 0.010862 -0.000499 0.001740 0.001822 0.000613<br> -0.010340 0.000173 -0.001456 -0.000464 -0.000603 0.003966 0.003772 0.009548 0.000134 -0.000133<br> -0.002315 0.001078 0.054767 -0.006504 -0.000304 0.003469 -0.002787 0.010302 0.000619 -0.000038<br> 0.000413 -0.000062 -0.001478 -0.000338 0.000001 -0.000690 0.000319 -0.001269 0.000388 -0.003065<br> 0.002556 0.000801 0.000514 -0.010092 0.014019 -0.001629 0.000191 -0.002477 0.002504<br><br> 25.1 2 7.5354 -9.6309 0.506976 0.791820 -0.013092 0.362122 0.018872 0.002317 0.002668 -0.059170 -0.019534 0.008938<br> -0.109088 0.100028 -0.002071 -0.167144 -0.081863 -0.003995 -0.168449 0.007382 -0.001728 -0.029554<br> -0.221777 0.115860 -0.233032 -0.010855 0.027274 -0.006487 -0.623460 0.402730 -0.215883 -0.032589<br> -0.059082 -0.016035 -0.337504 -0.135441 0.257233 -0.012339 -0.197062 0.010446 0.044934 -0.040305<br> -0.098581 0.003555 0.036942 -0.002492 -0.097784 0.000763 0.003257 -0.001753 0.188924 0.032058<br> -0.189315 0.087677 0.002356 0.015351 0.316751 0.005475 0.459364 -0.006788 -0.522838 -0.035742<br> 0.206526 -0.428448 0.008766 -0.038119 -0.028030 0.001160 0.134251 0.001162 0.126839 0.027772<br> -0.011744 0.022941 0.004118 0.004366 0.014245 0.030842 -0.033532 -0.001184 0.000158 -0.000030<br> 0.000589 0.024652 -0.000561 0.020107 0.028998 -0.037096 -0.000357 0.009774 0.003137 0.135738<br> -0.224040 0.299992 0.004473 0.196038 0.019716 0.007464 -0.279654 0.014241 0.128956 -0.153263<br> -0.028563 -0.007611 0.035702 -0.019567 -0.000154 0.002845 -0.000708 0.000396 0.002240 -0.000169<br> 0.002022 -0.000894 0.000156 0.002545 -0.015378 0.093680 0.109407 -0.000579 -0.006044 0.028576<br> -0.219299 -0.031454 -0.007188 0.121305 -0.017723 0.125841 -0.114815 -0.006878 -0.033547 0.000405<br> -0.001600 0.004594 -0.000095 -0.004130 0.001135 -0.005841 -0.006905 0.000280 -0.010041 0.003971<br> 0.003862 -0.007482 -0.009403 0.064609 0.028023 -0.011595 -0.010912 0.001989 0.003021<br><br> 26.1 2 7.7995 -9.7452 0.005469 0.010134 0.001721 -0.009783 -0.000730 0.031600 0.001896 0.004589 0.143624 0.003298<br> 0.024682 -0.110379 0.007277 -0.025025 -0.093881 -0.000415 -0.018993 -0.001285 -0.000193 0.000156<br> -0.012203 0.018670 -0.009755 0.405238 -0.028281 0.071331 -0.017206 0.041545 -0.021831 0.869227<br> -0.079577 0.147004 0.004661 -0.000724 0.006582 -0.056040 0.006793 -0.011045 0.001040 0.000966<br> 0.000517 -0.000977 -0.000412 0.000535 -0.008011 0.000403 0.014865 0.099012 0.001424 -0.005746<br> -0.017847 0.037543 -0.099757 -0.322048 0.053917 -0.002170 -0.012651 -0.114227 0.008578 0.048178<br> 0.028085 -0.042076 0.112372 0.384336 0.030333 0.001105 0.015003 0.028611 0.000165 0.008886<br> -0.003061 0.037384 -0.028674 -0.098186 -0.003352 0.002725 0.005466 0.091583 -0.011808 0.037529<br> 0.006977 0.011344 -0.025123 0.004817 -0.005925 -0.004084 0.044118 -0.001839 -0.062050 0.009388<br> -0.022431 -0.005266 -0.124820 -0.005743 -0.318151 -0.051557 -0.008427 0.004089 0.006034 0.000649<br> 0.006207 -0.034926 0.023254 0.010873 0.000003 0.000000 0.000822 0.000014 0.000296 -0.000028<br> 0.000272 -0.000120 0.000108 -0.000142 0.000142 -0.001309 -0.001534 0.014091 -0.000237 0.000203<br> -0.001013 0.000010 0.001326 0.001486 -0.000388 0.002143 -0.000996 -0.019190 0.000374 0.000011<br> -0.001303 -0.000191 -0.000409 0.000367 0.000048 0.001580 -0.000834 0.000431 -0.001812 -0.006000<br> 0.004251 0.006234 -0.004691 0.001089 -0.000788 -0.006814 0.003224 0.006015 -0.003980<br><br> 27.1 2 7.8471 -9.7562 -0.011599 -0.022110 -0.027418 0.094291 0.005987 -0.281029 -0.008258 -0.047676 -1.289408 -0.038204<br> -0.226441 1.089070 0.034207 0.227801 0.589812 0.011663 0.006502 0.011962 0.000545 0.000941<br> -0.073883 0.001025 0.074619 0.044432 0.233955 0.015558 -0.232385 0.002358 0.197591 0.099232<br> 0.674854 0.038341 0.027171 -0.025380 -0.083313 -0.011149 -0.186236 -0.007631 -0.003381 -0.009878<br> -0.008405 -0.000133 0.003560 0.000342 -0.005392 0.003570 -0.111855 0.009150 0.101023 0.052425<br> 0.012519 -0.250350 -0.020060 -0.036622 -0.276678 -0.020399 0.085895 -0.007513 -0.129759 -0.331783<br> -0.051438 0.131921 0.019356 0.046787 -0.240522 -0.001127 -0.078560 0.000918 0.080441 -0.039801<br> 0.011103 -0.296114 -0.012061 -0.015435 -0.035095 -0.002740 -0.041709 0.010260 0.081389 0.005184<br> 0.002484 -0.079904 -0.006101 -0.005667 0.075787 0.007644 0.008016 0.023711 -0.006518 -0.032830<br> -0.006802 -0.021774 -0.011484 0.113523 -0.036053 -0.012495 -0.083197 -0.001417 0.031091 0.079121<br> -0.026196 0.006924 -0.092147 0.004956 0.000022 -0.000440 -0.003116 -0.000047 -0.000518 0.000044<br> -0.000541 -0.003293 -0.000433 -0.000618 -0.004452 0.011626 0.037297 0.001055 -0.012943 0.000546<br> -0.009902 0.025609 -0.000025 -0.000448 0.006166 -0.020447 0.040578 0.001132 0.027759 -0.000669<br> 0.016957 0.000209 -0.000481 -0.002936 0.000512 -0.014169 -0.000381 0.000266 0.006467 0.009492<br> 0.010251 -0.003566 -0.003438 0.002777 0.000609 -0.001331 0.001489 -0.007277 -0.010591<br><br> 28.1 2 8.3012 -9.0539 -0.163814 -0.462171 0.502414 -0.521963 -0.032611 -0.028546 -0.001033 -0.003769 -0.060035 -0.001604<br> -0.099629 -0.087420 -0.006796 0.087091 0.014270 0.014100 0.680969 -0.006948 0.002645 0.028511<br> -0.409413 0.262563 0.168822 -0.020817 -0.148938 0.000314 -0.917296 0.381549 -0.055251 -0.039778<br> -0.182139 -0.001292 0.571453 0.082033 -0.049244 0.019484 0.186577 -0.005438 -0.013645 0.048404<br> 0.106019 -0.003264 -0.035502 0.003501 -0.067377 -0.003760 0.016895 -0.004462 0.189617 0.028982<br> -0.231005 0.067245 0.008831 0.009745 -0.227790 0.006622 -0.637208 -0.000017 0.055211 -0.009764<br> 0.102567 0.349054 -0.021087 0.014305 0.001547 -0.013240 -0.250934 0.000722 -0.039686 0.005509<br> -0.207628 0.003184 0.001673 0.003501 -0.149601 0.082991 0.012710 -0.009021 -0.091240 0.000148<br> -0.001846 0.034181 0.001956 0.035220 0.066921 -0.033853 -0.003704 0.012204 0.002816 0.305768<br> -0.176252 -0.300246 -0.001766 -0.218026 0.012129 0.004433 0.411955 -0.014468 0.085122 0.327150<br> 0.028112 -0.000768 0.007868 0.025887 -0.000597 0.007758 -0.000507 -0.002330 0.004173 -0.000447<br> 0.004580 -0.000423 0.002285 0.004012 0.009174 -0.087397 -0.053119 0.000426 -0.013787 -0.023307<br> 0.158256 0.032110 0.007243 -0.116245 0.005018 -0.081080 0.025910 0.000360 -0.022269 -0.000470<br> 0.012555 0.000449 -0.000109 0.001255 -0.000918 0.012361 0.001193 -0.000574 0.003622 0.002374<br> 0.002616 -0.003614 -0.003026 -0.068500 -0.025922 0.000833 0.003134 0.001812 0.002841<br><br> 29.1 2 8.7628 -9.3530 -0.438294 -0.650071 -0.197641 0.125490 0.017284 0.005949 -0.243173 -0.002792 0.080992 -0.865848<br> -0.323116 -0.203640 0.213234 1.021835 0.123783 0.595093 -0.617417 -0.002088 0.004562 0.012528<br> 0.013174 0.113156 0.227357 0.011186 -0.037052 -0.070353 -0.108400 0.025035 0.618492 0.013584<br> -0.165211 -0.080011 -0.095649 -0.033382 -0.282897 -0.005988 0.047456 0.020646 0.007159 0.011688<br> -0.056952 0.001661 0.016819 -0.005904 -0.056057 -0.184539 -0.257791 -0.012945 0.119050 -0.023670<br> 0.149186 0.115554 0.155803 -0.036902 0.056418 -0.213979 0.289567 -0.116441 -0.093756 0.033406<br> -0.161725 -0.144160 -0.083040 -0.005175 -0.054250 -0.240283 0.023663 -0.098760 0.108273 -0.037618<br> 0.182554 0.055241 -0.103481 -0.000897 -0.009020 0.010587 -0.080003 0.002380 -0.027077 0.005528<br> -0.032810 0.048897 0.019413 0.005342 0.042633 0.044068 -0.007271 -0.007769 -0.007140 0.081813<br> -0.012574 0.078018 -0.004262 0.014987 -0.001773 0.019658 -0.033582 0.081635 0.031541 0.037185<br> -0.058205 0.013261 0.021458 -0.013933 0.000566 -0.005869 0.000896 0.001335 -0.004113 0.000748<br> -0.007939 0.000957 -0.000647 -0.003871 -0.002899 0.023041 0.015647 0.000474 0.009087 -0.001923<br> 0.083720 -0.014351 0.003642 0.067232 -0.002390 0.021087 -0.014777 -0.000436 0.001025 0.000464<br> -0.007250 0.002712 0.000071 0.003128 0.000262 -0.002228 -0.002911 0.000205 0.001533 -0.000487<br> 0.000914 -0.005968 -0.005158 -0.034408 -0.003701 -0.005761 -0.004750 0.001334 0.001682<br><br> 30.1 2 8.7813 -9.6888 -0.341599 -0.501881 -0.156831 0.081264 0.012576 -0.013158 0.308489 -0.011677 0.001735 1.089202<br> -0.285498 -0.149823 -0.227918 0.801060 0.142567 -0.829549 -0.439821 -0.001593 -0.003283 0.010439<br> 0.011006 0.082029 0.177821 -0.021000 -0.036575 0.094009 -0.077036 0.007140 0.494185 -0.033053<br> -0.140508 0.140543 -0.068947 -0.021664 -0.219457 0.009443 0.044182 -0.054234 0.006971 0.011016<br> -0.043894 -0.001146 0.012275 0.008875 -0.046335 0.246663 -0.193892 0.017333 0.085413 -0.033216<br> 0.109343 0.101737 -0.217330 0.050731 0.020254 0.266760 0.216551 0.148299 -0.076524 0.025156<br> -0.141296 -0.114474 0.131738 0.003069 -0.058121 0.347140 -0.001312 0.135389 0.076208 -0.040074<br> 0.135813 0.037643 0.120869 0.002840 -0.007213 0.008802 -0.061742 -0.005698 -0.023484 -0.007814<br> 0.043975 0.040262 -0.031726 0.004669 0.032038 0.032625 0.009827 -0.007853 0.012377 0.060981<br> -0.002824 0.060791 0.008607 0.009934 0.008998 -0.031934 -0.015067 -0.098429 0.024140 0.026860<br> -0.053032 -0.020716 0.018770 0.019877 0.000851 -0.010065 0.000622 -0.000435 -0.002151 0.000138<br> -0.000308 0.000860 -0.000292 -0.003667 -0.002087 0.017295 0.010733 0.000779 0.007619 -0.001997<br> 0.069884 -0.011697 0.013554 0.050761 -0.001825 0.015743 -0.011037 -0.000277 0.000590 0.000375<br> -0.005883 0.002098 0.000645 0.002593 0.000176 -0.001279 -0.002165 0.000750 0.001388 0.000936<br> -0.000784 -0.003918 -0.004907 -0.026738 -0.004259 -0.003677 -0.004413 0.002379 0.000163<br><br> 31.1 2 9.1087 -9.8109 -0.003463 0.031863 -0.022921 -0.127058 -0.007835 0.319569 0.012872 0.028903 1.040776 0.043167<br> 0.076436 0.050980 -0.001498 0.032019 -0.952178 -0.036844 0.029865 0.003557 0.000832 0.005379<br> -0.136898 0.010097 0.092570 -0.005369 0.176167 0.008417 -0.210290 0.044082 0.202332 -0.011278<br> 0.302745 0.015985 0.187010 0.012977 -0.055497 -0.001294 -0.186687 -0.008451 -0.006390 0.015857<br> 0.023607 0.000205 0.028876 0.001637 0.139658 0.017849 -0.153287 -0.005397 0.192953 0.209578<br> 0.012680 -0.300075 -0.014641 0.000261 0.254908 0.007088 -0.040933 0.012269 0.065389 0.068695<br> -0.029411 0.129305 0.001899 -0.002930 0.348398 0.015280 -0.059307 0.005715 0.043417 0.202878<br> -0.005129 0.083417 0.003195 -0.001165 -0.060180 0.005912 -0.031356 -0.001525 0.043292 -0.000467<br> 0.003012 -0.040182 -0.002570 -0.008527 0.068669 0.009769 0.000768 0.033787 0.000956 0.030217<br> -0.008377 -0.163742 0.001430 -0.064855 0.004721 -0.003431 -0.126236 -0.011838 0.008470 0.143820<br> -0.033485 0.003173 -0.010891 0.000727 -0.000173 0.001683 -0.002410 -0.001476 0.000093 -0.000104<br> 0.000790 -0.002464 0.000882 -0.000026 0.002559 -0.038600 -0.009186 -0.000551 -0.024331 -0.000874<br> 0.004473 0.036734 0.003803 0.010087 0.001914 -0.004057 0.012720 0.001497 0.018899 -0.000556<br> 0.009271 -0.001244 -0.000236 0.000690 0.000132 -0.003822 -0.001166 0.000198 0.002806 0.006560<br> 0.006513 -0.004365 -0.003703 -0.016270 -0.004798 0.001415 0.001925 -0.004636 -0.005390<br><br> 32.1 2 10.5469 -8.4964 0.037658 0.054450 0.005728 0.029667 0.001659 -0.026106 0.000766 0.014847 -0.075662 0.002556<br> 0.066594 -0.073115 -0.002411 -0.061900 0.285439 0.007189 0.014187 -0.001137 -0.000144 -0.001415<br> 0.004452 -0.008337 -0.007753 -0.000761 -0.006335 -0.000069 0.001741 -0.008064 -0.008098 -0.000018<br> 0.025019 0.000045 -0.023523 -0.006352 0.005045 0.000124 0.013012 0.000633 0.001422 -0.003177<br> -0.005465 -0.000026 -0.009110 -0.000104 -0.794232 0.032274 -0.013881 -0.037716 -0.201111 1.069260<br> 0.228394 -0.014334 -0.005169 -0.019264 0.086290 -0.005739 0.020036 0.005462 0.021378 -0.191754<br> -0.026571 -0.010296 -0.000398 0.002318 -0.174779 -0.001592 -0.003836 -0.003717 -0.017583 0.010027<br> 0.009689 -0.057056 -0.001028 -0.001148 0.040892 -0.002809 -0.004092 -0.000080 -0.078593 0.002169<br> 0.003801 -0.008266 -0.001311 -0.032366 -0.037660 0.039314 -0.003765 0.105353 -0.003616 0.013067<br> 0.000805 -0.002999 -0.000555 -0.030488 0.000567 0.000970 -0.011880 -0.000944 -0.007933 -0.029113<br> 0.011481 -0.001575 0.025676 -0.001678 0.000004 -0.000089 -0.003448 0.000030 -0.000733 0.000068<br> -0.000841 -0.003149 -0.000370 -0.000623 -0.000177 -0.001181 0.010816 0.000054 0.002790 0.000292<br> -0.003461 -0.001992 -0.000618 -0.001654 -0.000576 0.005268 0.006058 0.000356 0.001602 0.000026<br> 0.001113 0.001782 0.000037 -0.000299 -0.000041 -0.001758 0.002202 0.000018 0.001368 -0.000450<br> -0.000264 0.004280 0.006090 0.003454 0.001208 -0.004256 -0.004685 0.000259 -0.000124<br><br> 33.1 2 10.5482 -8.4900 -0.005861 -0.010683 -0.005119 0.019178 0.001362 0.001077 0.024250 -0.002530 0.003683 0.069916<br> -0.011311 0.002034 0.004395 0.011528 -0.013521 0.010205 -0.006758 0.000180 0.002953 0.000252<br> -0.001293 0.002616 0.000787 -0.002209 -0.000162 0.009050 -0.011556 0.005366 0.000344 -0.001345<br> -0.004099 -0.001844 -0.004718 -0.007372 -0.006863 0.000529 -0.000075 -0.005886 -0.001003 -0.001326<br> -0.002110 -0.000208 0.000462 0.002799 -0.026240 -0.808537 0.002015 1.074288 -0.016815 0.041530<br> 0.012577 -0.005930 0.020947 0.217807 0.007220 0.132442 0.000652 -0.170169 -0.000007 -0.005562<br> -0.003081 0.001189 -0.024722 -0.031285 0.003990 -0.069310 0.001341 0.068843 0.001710 0.005982<br> 0.002333 0.002028 0.007706 0.012946 0.001697 -0.002569 0.000409 -0.041670 -0.001766 0.013367<br> -0.081983 -0.000806 0.005545 0.001612 -0.002490 0.002179 0.106190 0.004817 0.038737 0.005328<br> -0.003787 0.002550 -0.013784 0.000803 0.004224 -0.021949 0.000485 -0.009196 0.001947 0.000989<br> -0.000332 0.035646 0.002466 0.015284 -0.000683 0.011053 -0.000079 -0.000218 -0.000280 0.000883<br> -0.010673 0.000398 -0.002503 0.000223 -0.000029 -0.000069 0.000492 -0.002824 0.000464 -0.000028<br> 0.000553 0.000270 0.000312 0.000195 0.000043 -0.000643 -0.001164 -0.001560 -0.000490 -0.000009<br> 0.000147 -0.000098 -0.000855 0.000018 0.000008 -0.000407 0.000126 -0.001047 0.000149 -0.001701<br> 0.001903 -0.008002 0.006323 -0.001077 0.000560 -0.006320 0.006093 -0.001781 0.002002<br><br> 34.1 2 10.9333 -7.8981 0.711744 1.142562 0.170435 -0.207052 -0.020235 -0.022534 0.003116 0.225087 -0.114116 0.014533<br> 0.998595 0.158312 -0.015723 -0.930778 -0.151965 0.011570 0.299272 0.002811 -0.000284 -0.012576<br> -0.180258 -0.146166 -0.044869 -0.001514 -0.016608 0.002489 -0.182668 -0.032131 -0.003395 -0.003596<br> -0.004571 -0.001481 0.137389 0.014683 0.234921 0.001308 -0.048116 0.007396 0.013499 0.023660<br> 0.016832 -0.000340 0.001365 -0.000334 0.082886 0.013960 -0.524423 0.019916 -0.035354 -0.208469<br> 0.870615 0.083354 -0.037347 -0.024285 -0.063763 0.001607 0.168890 -0.007140 0.050449 0.037258<br> -0.065950 0.034804 0.003649 0.004170 0.064490 -0.008145 -0.070609 0.001769 -0.027135 0.021612<br> -0.033775 -0.003309 0.001323 -0.001297 -0.034208 -0.035175 -0.120963 -0.000716 0.002506 -0.000573<br> 0.003861 0.028059 -0.008145 -0.011504 -0.002254 0.146107 0.003115 -0.036693 -0.003104 0.008412<br> 0.012715 -0.261803 -0.001322 -0.016886 0.001055 -0.002173 0.078653 -0.005342 0.014004 -0.048784<br> -0.025293 -0.003084 0.007922 0.001105 -0.000634 0.006169 0.000244 -0.003510 -0.001278 -0.000419<br> 0.003311 0.000012 0.002739 -0.000733 0.001627 -0.019621 -0.008261 -0.000323 -0.010256 0.004331<br> -0.067124 -0.000069 -0.002099 0.003459 -0.001687 -0.000218 -0.010142 -0.000858 -0.012778 -0.000244<br> 0.001051 -0.001044 -0.000185 0.000455 -0.000232 -0.001269 0.000914 -0.000227 0.002346 0.000897<br> 0.001267 -0.001393 -0.001050 0.015735 0.007834 0.001231 0.001655 -0.000935 -0.001010<br><br> 35.1 2 11.1240 -7.8109 0.003028 0.005233 -0.000300 0.000124 0.000169 -0.000363 0.000554 0.000817 -0.001712 0.001647<br> 0.003354 0.005167 0.000276 -0.004116 -0.015616 0.001477 0.006776 0.000491 0.000034 -0.000136<br> -0.004358 0.003287 -0.000691 0.078545 -0.001947 0.015278 -0.006655 0.008023 -0.001891 0.147422<br> -0.006341 0.029791 0.003580 -0.002923 0.000369 -0.050524 -0.002038 -0.009477 -0.001561 0.000953<br> 0.000079 0.018922 0.000826 0.003428 0.021514 -0.005962 -0.014864 -0.293344 -0.033302 0.008026<br> 0.053827 -0.037011 0.301043 0.933569 -0.001623 0.000375 -0.000012 0.037389 0.004914 0.000813<br> -0.007356 0.004265 -0.037955 -0.119638 0.007699 -0.001058 -0.003226 -0.014406 -0.002891 0.003283<br> 0.001339 0.000015 0.014099 0.045425 -0.001581 -0.000573 -0.003616 0.015824 0.003820 -0.004683<br> -0.000978 -0.007755 0.067318 -0.000454 -0.004545 0.010028 -0.055171 0.002394 0.157149 0.002124<br> -0.004598 -0.001764 -0.040550 0.003578 -0.055540 -0.011097 -0.000937 0.012826 -0.000222 0.000216<br> 0.002385 -0.022415 0.003002 0.030899 -0.000011 0.000127 0.000081 -0.000107 -0.000074 0.000009<br> -0.000086 0.000002 -0.000059 0.000065 0.000099 -0.000721 -0.000370 -0.000292 -0.000383 0.000038<br> -0.000518 0.000186 0.000695 0.000325 -0.000029 0.000367 -0.000578 0.000003 -0.000201 -0.000001<br> -0.000031 -0.000082 0.000991 0.000040 -0.000025 -0.000538 0.000326 -0.001100 0.000443 0.002227<br> -0.002038 -0.003050 0.002681 -0.000124 0.000214 0.003913 -0.002264 -0.002139 0.001995<br><br> 36.1 2 11.3324 -7.5943 0.476182 0.716807 0.111995 0.113436 0.001874 -0.026844 0.003173 0.167317 -0.117842 0.011745<br> 0.724489 0.094154 -0.008024 -0.530468 0.024749 0.010123 -0.272300 0.001740 -0.000527 -0.013499<br> 0.017487 -0.209162 -0.049626 0.006503 0.016397 0.004577 0.058258 -0.282764 -0.058089 0.010509<br> 0.030901 0.003497 -0.160168 0.030216 0.098037 -0.007077 -0.059358 0.002522 0.035747 -0.031012<br> -0.026669 0.002077 0.011842 -0.000010 -0.360743 -0.019904 -0.217731 -0.002550 0.855668 0.076537<br> -0.466750 0.391409 0.030635 0.041720 0.065325 0.002079 0.258407 -0.004157 -0.140518 -0.020744<br> 0.136563 -0.119710 -0.002244 -0.010485 -0.032330 -0.004821 0.142005 -0.001392 0.103804 0.000303<br> 0.024006 0.004929 0.001349 0.001841 0.035613 -0.027325 -0.043825 0.001735 -0.061037 0.000167<br> -0.003097 0.085238 0.007323 -0.022805 0.137395 -0.083805 0.000977 0.011995 0.007364 -0.061853<br> 0.122910 -0.076803 -0.002397 0.015296 -0.002829 -0.004421 -0.017762 0.001953 0.020111 -0.072614<br> -0.033273 -0.003898 0.010220 -0.003332 0.000076 -0.000594 -0.000247 0.002630 0.001376 0.000040<br> -0.000030 -0.000178 -0.002343 0.001452 -0.003151 0.022192 0.024233 0.000133 -0.003631 0.005393<br> -0.056483 -0.005896 -0.003383 0.011722 -0.003784 0.029742 -0.025681 -0.001771 -0.012247 0.000142<br> 0.001876 0.002802 -0.000011 -0.001228 0.000323 0.001085 -0.003417 -0.000001 -0.003647 0.001286<br> 0.001330 -0.005532 -0.006730 0.028144 0.012559 -0.006751 -0.006234 0.000835 0.001499<br><br> 37.1 2 11.5630 -7.3416 -0.007723 -0.013589 -0.001563 0.007535 0.000467 -0.002140 0.108033 -0.005489 -0.007043 0.387293<br> -0.023977 -0.001599 -0.091462 0.017297 0.011457 -0.242919 0.010150 -0.000281 0.004605 0.000296<br> -0.000292 0.005503 -0.001196 -0.019862 -0.003051 0.102574 -0.001810 0.008858 -0.007312 -0.029358<br> -0.004689 0.154711 0.000467 -0.006337 -0.003717 0.018124 0.004232 -0.091156 -0.001231 0.000359<br> -0.000547 -0.006234 -0.001313 0.030378 0.016559 -0.580688 -0.038269 -0.215321 0.008252 0.000039<br> 0.040292 -0.022680 1.028182 -0.271720 -0.006192 0.194858 -0.002282 0.061884 -0.002098 -0.001788<br> -0.011919 0.005663 -0.163535 0.050609 -0.003771 0.048465 -0.006825 0.032238 -0.001242 -0.001465<br> 0.000491 -0.003354 0.098008 -0.014389 -0.001563 -0.001456 -0.010396 0.005555 0.000785 0.009310<br> -0.054643 -0.004220 0.235970 -0.000274 0.002325 0.009468 -0.008074 -0.001014 -0.064181 0.000117<br> -0.004669 0.004210 0.014820 0.000438 0.011680 -0.064581 0.002989 -0.036249 -0.001757 0.004840<br> 0.000840 -0.036697 0.000022 -0.003597 -0.000399 0.007131 -0.000098 -0.000454 0.000362 0.000520<br> -0.006572 0.000117 -0.001623 -0.000120 0.000048 -0.000388 -0.000588 0.001484 0.000050 -0.000421<br> 0.003341 0.000537 0.005772 -0.001408 0.000077 -0.000691 0.000384 0.001247 0.000177 -0.000017<br> 0.000211 0.000016 -0.001614 -0.000001 -0.000011 -0.000510 0.000126 -0.001483 0.000415 -0.001416<br> 0.001131 0.000824 -0.000339 -0.008724 0.006313 -0.000248 -0.000197 -0.000983 0.001120<br><br> 38.1 2 11.7846 -7.0596 0.011818 0.026758 -0.008859 -0.009011 -0.000838 0.091760 0.002743 0.019768 0.300731 0.009042<br> 0.069859 0.077078 0.001158 0.002824 -0.462062 -0.009612 -0.098252 0.008073 0.000194 0.000991<br> -0.055492 -0.003864 0.052766 0.002917 0.162062 0.005545 -0.092738 -0.001341 0.111206 0.006251<br> 0.287558 0.009178 0.070539 0.001146 -0.062445 -0.005150 -0.198371 -0.006508 -0.010339 0.001393<br> 0.011110 0.000549 0.033201 0.000981 -0.474712 -0.016013 0.397192 -0.013607 -0.484019 -0.249260<br> -0.046720 0.893749 0.035350 0.012429 0.175996 0.004459 -0.054817 0.004325 0.107321 0.083429<br> 0.015853 -0.153965 -0.006807 -0.004043 0.128559 0.003643 0.040000 -0.000025 0.003244 0.078353<br> 0.017089 0.090862 0.001524 -0.001666 0.007698 -0.000956 0.105627 0.000087 -0.005890 -0.000593<br> -0.001568 0.194709 0.008752 0.006942 -0.099776 -0.007732 -0.001324 -0.024734 0.003487 0.034043<br> 0.002325 -0.051478 -0.001425 -0.077774 -0.000914 -0.002230 -0.092522 -0.003563 0.009718 0.003770<br> -0.013995 -0.000306 -0.031380 -0.002623 -0.000004 0.000042 -0.000100 -0.000070 0.000047 -0.000003<br> 0.000003 -0.000304 0.000066 -0.000029 0.002465 -0.028028 -0.008806 -0.000478 -0.010715 0.000789<br> -0.007149 0.017952 0.000749 0.011161 -0.002398 0.027830 -0.011128 -0.000233 0.008375 -0.000258<br> -0.004353 -0.001689 -0.000025 0.001484 0.000330 0.004172 -0.002057 0.000336 -0.003096 0.000225<br> 0.000568 0.002553 0.002053 -0.000152 -0.000163 -0.000900 -0.001864 -0.000767 -0.000379<br><br> 39.1 2 12.2130 -6.5608 0.514860 0.735002 0.296515 -0.188098 -0.017090 -0.034772 0.003474 0.255082 -0.136134 0.012793<br> 1.003459 0.087969 -0.009422 -0.597256 -0.053296 0.018417 -0.000135 -0.000560 0.000368 0.005397<br> -0.201828 -0.193452 0.150155 -0.001604 -0.069123 0.008085 -0.291777 -0.270315 0.205560 -0.002777<br> -0.079566 0.010033 0.223646 0.093294 -0.021279 0.004015 0.036624 0.000110 -0.018972 -0.000795<br> 0.077401 -0.001179 -0.019910 0.001245 0.238749 -0.012425 0.676259 -0.003075 -0.421136 0.060347<br> -0.384856 -0.390539 0.020455 -0.010691 -0.126761 -0.000216 -0.107807 -0.002907 0.164752 -0.002100<br> 0.098518 0.158122 -0.006115 0.006112 0.035098 -0.009920 0.069203 -0.001608 0.003737 0.015561<br> -0.035660 -0.033553 -0.000190 -0.000427 -0.052416 -0.019385 0.201989 -0.000288 0.021675 0.000336<br> -0.002303 -0.094081 0.006673 -0.016590 -0.044031 -0.066860 -0.000411 0.011478 -0.002067 0.065965<br> 0.128377 -0.298294 -0.001717 -0.023054 -0.000164 -0.006607 0.113774 -0.005309 0.047831 -0.016287<br> -0.061801 -0.003240 0.024639 0.004589 -0.000224 0.002463 -0.000418 0.000976 0.001699 -0.000165<br> 0.001788 -0.000351 -0.001021 0.001749 0.003481 -0.033639 -0.021636 -0.000083 -0.006757 -0.004049<br> 0.012391 0.014399 -0.000175 -0.042376 0.000473 -0.019061 0.003378 0.000067 -0.005600 -0.000464<br> 0.007503 -0.002567 -0.000144 -0.000611 -0.000480 0.004195 0.002940 -0.000290 0.001641 -0.000113<br> -0.000093 0.002177 0.002596 -0.012102 -0.009448 0.004719 0.005161 -0.002003 -0.001792<br><br> No convergence<br><br><br><br> **********************************************************************************************************************************<br> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES<br> 1 21 181.32 500 610 700 900 950 970 1000 129 960 1100 <br> VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S <br> 1400 1410 1420 1200 1210 1080 1600 1650 1300 1700 <br> T V ECP H0 H01 AOSYM SMH MOLCAS ERIS OPER <br> 960(1)<br> ABASIS <br><br> 2 3 1.02 700 1000 2100 <br> GEOM BASIS RHF <br><br> PROGRAMS * TOTAL RHF INT<br> CPU TIMES * 69.94 55.23 14.45<br> REAL TIME * 76.77 SEC<br> DISK USED * 954.17 MB <br> GA USED * 0.00 MB (max) 0.00 MB (current)<br> **********************************************************************************************************************************<br><br><br> PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner<br><br><br> *** Long output written to logfile /home/dcanti/molpro/entrada/leyyod.log ***<br><br><br> Geometry optimization using default procedure for command RHF-SCF<br><br> Geometry written to block 1 of record 700<br><br> Making model hessian for cartesian coordinates<br><br> Quadratic Steepest Descent - Minimum Search<br><br> Optimization point 1<br><br> Variable Last Current Next Gradient Hessian<br> E(RHF-SCF000) / Hartree 0.00000000 -364.98205717 0.00000000<br> GX1 / ANGSTROM 0.00000000 0.58802000 0.61853523 -3.76852048 0.00000000<br> GY1 / ANGSTROM 0.00000000 0.42566000 0.43276769 -1.09141885 0.00000000<br> GZ1 / ANGSTROM 0.00000000 0.00000000 -0.17447960 21.27048769 0.00000000<br> GX2 / ANGSTROM 0.00000000 0.56067000 0.55684004 0.47205350 0.00000000<br> GY2 / ANGSTROM 0.00000000 3.44645000 3.39476393 6.03392507 0.00000000<br> GZ2 / ANGSTROM 0.00000000 0.00000000 0.02567206 -3.13943693 0.00000000<br> GX3 / ANGSTROM 0.00000000 0.72477000 0.71875995 0.71602973 0.03258591<br> GY3 / ANGSTROM 0.00000000 -2.78737000 -2.74411258 -5.04602161 0.04514892<br> GZ3 / ANGSTROM 0.00000000 0.00000000 0.02199909 -2.64608616 0.06646268<br> GX4 / ANGSTROM 0.00000000 -2.01976000 -2.06529694 5.36964139 0.07031006<br> GY4 / ANGSTROM 0.00000000 0.42497000 0.42594215 -0.03978339 0.13371416<br> GZ4 / ANGSTROM 0.00000000 0.15249000 0.12980228 2.39500729 0.13884568<br> GX5 / ANGSTROM 0.00000000 -0.02272000 -0.03452174 1.34993855 0.16959179<br> GY5 / ANGSTROM 0.00000000 0.49819000 0.49830793 0.04272152 0.22756114<br> GZ5 / ANGSTROM 0.00000000 2.47997000 2.52763247 -5.67765112 0.35513443<br> GX6 / ANGSTROM 0.00000000 2.89423000 2.94614804 -5.94417456 0.41876524<br> GY6 / ANGSTROM 0.00000000 0.55058000 0.55309314 -0.26947463 0.48697503<br> GZ6 / ANGSTROM 0.00000000 1.03596000 1.03019589 0.22627817 0.54940609<br> GX7 / ANGSTROM 0.00000000 2.55642000 2.52454570 3.64325783 0.58803906<br> GY7 / ANGSTROM 0.00000000 0.43158000 0.43016220 0.18452483 0.62543908<br> GZ7 / ANGSTROM 0.00000000 -2.03990000 -1.97921284 -7.31335770 0.65379418<br> GX8 / ANGSTROM 0.00000000 -0.70168000 -0.69048889 -1.03753557 0.75802058<br> GY8 / ANGSTROM 0.00000000 0.48210000 0.48073046 0.16331646 0.76425770<br> GZ8 / ANGSTROM 0.00000000 -2.42401000 -2.35194930 -8.66080434 0.84886986<br> GX9 / ANGSTROM 0.00000000 2.97745000 2.98487961 -0.81251146 0.88812570<br> GY9 / ANGSTROM 0.00000000 1.36334000 1.38018539 -2.01471530 0.92860644<br> GZ9 / ANGSTROM 0.00000000 -2.53153000 -2.53578877 0.59323087 1.01987056<br> GX10 / ANGSTROM 0.00000000 3.11816000 3.12651879 -0.96306684 1.06827829<br> GY10 / ANGSTROM 0.00000000 -0.52827000 -0.54396197 1.82579284 1.27647906<br> GZ10 / ANGSTROM 0.00000000 -2.43844000 -2.44034646 0.29663395 1.68941078<br> GX11 / ANGSTROM 0.00000000 3.54198000 3.53363848 0.94881368 1.74572056<br> GY11 / ANGSTROM 0.00000000 1.68735000 1.68225428 0.62222008 2.37280837<br> GZ11 / ANGSTROM 0.00000000 1.18029000 1.18274887 -0.18395132 2.63311775<br> GX12 / ANGSTROM 0.00000000 3.63098000 3.62175382 1.08006093 2.99500912<br> GY12 / ANGSTROM 0.00000000 -0.42277000 -0.41821021 -0.51591800 3.08065563<br> GZ12 / ANGSTROM 0.00000000 1.31750000 1.31886203 -0.08868502 3.21848623<br> GX13 / ANGSTROM 0.00000000 -0.00527000 -0.00315259 -0.23232787 3.32099006<br> GY13 / ANGSTROM 0.00000000 1.53476000 1.53019398 0.61790873 3.42465388<br> GZ13 / ANGSTROM 0.00000000 3.27929000 3.26837971 1.28211875 3.92064134<br> GX14 / ANGSTROM 0.00000000 0.02930000 0.03046657 -0.14014830 3.98343728<br> GY14 / ANGSTROM 0.00000000 -0.63671000 -0.63109087 -0.62056407 4.27236495<br> GZ14 / ANGSTROM 0.00000000 3.45980000 3.45015892 1.14657595 5.08079266<br> GX15 / ANGSTROM 0.00000000 -2.72431000 -2.71625198 -0.96451190 5.35449288<br> GY15 / ANGSTROM 0.00000000 1.47485000 1.46987640 0.59886064 5.90185927<br> GZ15 / ANGSTROM 0.00000000 0.42238000 0.42551672 -0.32346429 6.15665461<br> GX16 / ANGSTROM 0.00000000 -2.78753000 -2.78049660 -0.83606948 6.83368876<br> GY16 / ANGSTROM 0.00000000 -0.67048000 -0.66606603 -0.51209160 7.29523555<br> GZ16 / ANGSTROM 0.00000000 0.13311000 0.13727291 -0.45801505 7.51171146<br> GX17 / ANGSTROM 0.00000000 -1.03886000 -1.04496322 0.59228928 16.76530287<br> GY17 / ANGSTROM 0.00000000 1.43171000 1.44412373 -1.47732735 19.04864048<br> GZ17 / ANGSTROM 0.00000000 -3.18290000 -3.18839130 0.73253035 24.85831637<br> GX18 / ANGSTROM 0.00000000 -1.02202000 -1.02708425 0.52678156 28.45062242<br> GY18 / ANGSTROM 0.00000000 -0.54576000 -0.55877962 1.49804462 32.63450743<br> GZ18 / ANGSTROM 0.00000000 -3.13353000 -3.13759268 0.54858888 48.14604325<br> Convergence: 0.00000000 (line search) 0.44994851 15.14151108 (total)<br> ? Error<br> ? No convergence<br> ? The problem occurs in rhfpro<br> <br /><hr />O Pedro tem 25 Gb grátis de armazenamento na web. Quer também? <a href='http://www.eutenhomaisnowindowslive.com.br/?utm_source=MSN_Hotmail&utm_medium=Tagline&utm_campaign=InfuseSocial' target='_new'>Clique aqui.</a></body>
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