Program MOLECULARPDOS v.6.0 (svn rev. 13286) starts on 8Feb2017 at 10:10:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Molecular orbitals used for projection (data for the full system from file chainH2.k.atomic_proj.xml) Atomic wavefunctions used: 11 - 12 Projecting onto eigenvectors number: 1 - 2 (of the subsytem described in file H2.k.atomic_proj.xml) Atomic wavefunctions used: 1 - 2 k = 0.0000000000 0.0000000000 0.0000000000 ==== e( 1) = -15.20950 eV ==== psi = 0.009*[# 1]+ |psi|^2 = 0.009 ==== e( 2) = -12.58701 eV ==== psi = 0.041*[# 1]+ |psi|^2 = 0.042 ==== e( 3) = -12.46323 eV ==== psi = |psi|^2 = 0.000 ==== e( 4) = -7.25391 eV ==== psi = 0.860*[# 1]+0.019*[# 2]+ |psi|^2 = 0.878 ==== e( 5) = -4.31438 eV ==== psi = |psi|^2 = 0.000 ==== e( 6) = -4.13502 eV ==== psi = 0.028*[# 1]+ |psi|^2 = 0.028 ==== e( 7) = 2.37282 eV ==== psi = 0.002*[# 1]+ |psi|^2 = 0.002 ==== e( 8) = 2.73269 eV ==== psi = |psi|^2 = 0.000 ==== e( 9) = 5.12915 eV ==== psi = 0.004*[# 1]+ |psi|^2 = 0.004 ==== e( 10) = 5.99190 eV ==== psi = |psi|^2 = 0.000 ==== e( 11) = 7.37902 eV ==== psi = 0.002*[# 1]+ |psi|^2 = 0.002 ==== e( 12) = 7.54613 eV ==== psi = |psi|^2 = 0.000 ==== e( 13) = 8.00031 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 8.75501 eV ==== psi = |psi|^2 = 0.000 ==== e( 15) = 8.83738 eV ==== psi = |psi|^2 = 0.000 ==== e( 16) = 9.45809 eV ==== psi = |psi|^2 = 0.000 ==== e( 17) = 9.49627 eV ==== psi = |psi|^2 = 0.000 ==== e( 18) = 10.28143 eV ==== psi = |psi|^2 = 0.001 ==== e( 19) = 10.30249 eV ==== psi = |psi|^2 = 0.000 ==== e( 20) = 10.79217 eV ==== psi = |psi|^2 = 0.000 k = 0.0000000000 0.0000000000 0.0125000000 ==== e( 1) = -15.20782 eV ==== psi = 0.009*[# 1]+ |psi|^2 = 0.009 ==== e( 2) = -12.67126 eV ==== psi = 0.029*[# 1]+ |psi|^2 = 0.029 ==== e( 3) = -12.37566 eV ==== psi = 0.013*[# 1]+ |psi|^2 = 0.013 ==== e( 4) = -7.25516 eV ==== psi = 0.859*[# 1]+0.015*[# 2]+ |psi|^2 = 0.874 ==== e( 5) = -4.50228 eV ==== psi = 0.013*[# 1]+0.002*[# 2]+ |psi|^2 = 0.015 ==== e( 6) = -3.94232 eV ==== psi = 0.016*[# 1]+ |psi|^2 = 0.016 ==== e( 7) = 2.35909 eV ==== psi = 0.003*[# 2]+0.002*[# 1]+ |psi|^2 = 0.004 ==== e( 8) = 2.74912 eV ==== psi = 0.050*[# 2]+ |psi|^2 = 0.050 ==== e( 9) = 5.13019 eV ==== psi = 0.004*[# 1]+ |psi|^2 = 0.004 ==== e( 10) = 5.99356 eV ==== psi = |psi|^2 = 0.000 ==== e( 11) = 7.31160 eV ==== psi = 0.004*[# 2]+0.002*[# 1]+ |psi|^2 = 0.006 ==== e( 12) = 7.61552 eV ==== psi = 0.011*[# 2]+ |psi|^2 = 0.011 ==== e( 13) = 7.99921 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 8.66393 eV ==== psi = |psi|^2 = 0.000 ==== e( 15) = 8.93429 eV ==== psi = |psi|^2 = 0.000 ==== e( 16) = 9.08650 eV ==== psi = |psi|^2 = 0.000 ==== e( 17) = 9.85590 eV ==== psi = 0.001*[# 2]+ |psi|^2 = 0.001 ==== e( 18) = 10.08615 eV ==== psi = 0.004*[# 2]+ |psi|^2 = 0.005 ==== e( 19) = 10.51610 eV ==== psi = 0.004*[# 2]+ |psi|^2 = 0.005 ==== e( 20) = 10.76003 eV ==== psi = |psi|^2 = 0.000 k = 0.0000000000 0.0000000000 0.0250000000 ==== e( 1) = -15.20332 eV ==== psi = 0.009*[# 1]+ |psi|^2 = 0.009 ==== e( 2) = -12.79397 eV ==== psi = 0.024*[# 1]+ |psi|^2 = 0.024 ==== e( 3) = -12.24302 eV ==== psi = 0.018*[# 1]+ |psi|^2 = 0.018 ==== e( 4) = -7.25960 eV ==== psi = 0.856*[# 1]+0.012*[# 2]+ |psi|^2 = 0.868 ==== e( 5) = -4.75272 eV ==== psi = 0.020*[# 1]+0.003*[# 2]+ |psi|^2 = 0.023 ==== e( 6) = -3.67828 eV ==== psi = 0.011*[# 1]+ |psi|^2 = 0.012 ==== e( 7) = 2.32374 eV ==== psi = 0.015*[# 2]+0.001*[# 1]+ |psi|^2 = 0.017 ==== e( 8) = 2.79245 eV ==== psi = 0.093*[# 2]+ |psi|^2 = 0.093 ==== e( 9) = 5.13321 eV ==== psi = 0.004*[# 1]+0.001*[# 2]+ |psi|^2 = 0.005 ==== e( 10) = 5.99856 eV ==== psi = |psi|^2 = 0.000 ==== e( 11) = 7.19962 eV ==== psi = 0.012*[# 2]+0.001*[# 1]+ |psi|^2 = 0.014 ==== e( 12) = 7.73195 eV ==== psi = 0.019*[# 2]+ |psi|^2 = 0.019 ==== e( 13) = 7.99520 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 8.54866 eV ==== psi = |psi|^2 = 0.000 ==== e( 15) = 8.69926 eV ==== psi = |psi|^2 = 0.000 ==== e( 16) = 9.06775 eV ==== psi = |psi|^2 = 0.000 ==== e( 17) = 9.85112 eV ==== psi = 0.011*[# 2]+ |psi|^2 = 0.011 ==== e( 18) = 10.25755 eV ==== psi = |psi|^2 = 0.001 ==== e( 19) = 10.68265 eV ==== psi = |psi|^2 = 0.000 ==== e( 20) = 10.75701 eV ==== psi = 0.008*[# 2]+ |psi|^2 = 0.008 k = 0.0000000000 0.0000000000 0.0375000000 ==== e( 1) = -15.19494 eV ==== psi = 0.009*[# 1]+ |psi|^2 = 0.009 ==== e( 2) = -12.91754 eV ==== psi = 0.022*[# 1]+ |psi|^2 = 0.022 ==== e( 3) = -12.10284 eV ==== psi = 0.020*[# 1]+ |psi|^2 = 0.021 ==== e( 4) = -7.26641 eV ==== psi = 0.850*[# 1]+0.009*[# 2]+ |psi|^2 = 0.860 ==== e( 5) = -5.00221 eV ==== psi = 0.028*[# 1]+0.003*[# 2]+ |psi|^2 = 0.031 ==== e( 6) = -3.40433 eV ==== psi = 0.009*[# 1]+ |psi|^2 = 0.010 ==== e( 7) = 2.27689 eV ==== psi = 0.032*[# 2]+0.001*[# 1]+ |psi|^2 = 0.033 ==== e( 8) = 2.85263 eV ==== psi = 0.109*[# 2]+ |psi|^2 = 0.110 ==== e( 9) = 5.13804 eV ==== psi = 0.004*[# 1]+0.003*[# 2]+ |psi|^2 = 0.007 ==== e( 10) = 6.00688 eV ==== psi = |psi|^2 = 0.000 ==== e( 11) = 7.08240 eV ==== psi = 0.018*[# 2]+0.001*[# 1]+ |psi|^2 = 0.019 ==== e( 12) = 7.84640 eV ==== psi = 0.021*[# 2]+ |psi|^2 = 0.021 ==== e( 13) = 7.98587 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 8.32741 eV ==== psi = 0.002*[# 2]+ |psi|^2 = 0.002 ==== e( 15) = 8.44165 eV ==== psi = |psi|^2 = 0.000 ==== e( 16) = 9.20764 eV ==== psi = |psi|^2 = 0.000 ==== e( 17) = 9.64972 eV ==== psi = 0.013*[# 2]+ |psi|^2 = 0.014 ==== e( 18) = 10.58588 eV ==== psi = |psi|^2 = 0.000 ==== e( 19) = 10.60079 eV ==== psi = 0.004*[# 2]+ |psi|^2 = 0.005 ==== e( 20) = 11.03094 eV ==== psi = 0.008*[# 2]+ |psi|^2 = 0.008 k = 0.0000000000 0.0000000000 0.0500000000 ==== e( 1) = -15.18322 eV ==== psi = 0.009*[# 1]+ |psi|^2 = 0.009 ==== e( 2) = -13.03894 eV ==== psi = 0.020*[# 1]+ |psi|^2 = 0.021 ==== e( 3) = -11.96083 eV ==== psi = 0.022*[# 1]+ |psi|^2 = 0.022 ==== e( 4) = -7.27788 eV ==== psi = 0.841*[# 1]+0.007*[# 2]+ |psi|^2 = 0.849 ==== e( 5) = -5.24655 eV ==== psi = 0.038*[# 1]+0.003*[# 2]+ |psi|^2 = 0.041 ==== e( 6) = -3.12502 eV ==== psi = 0.007*[# 1]+0.001*[# 2]+ |psi|^2 = 0.008 ==== e( 7) = 2.22525 eV ==== psi = 0.047*[# 2]+ |psi|^2 = 0.048 ==== e( 8) = 2.92258 eV ==== psi = 0.114*[# 2]+ |psi|^2 = 0.115 ==== e( 9) = 5.14413 eV ==== psi = 0.006*[# 2]+0.004*[# 1]+ |psi|^2 = 0.009 ==== e( 10) = 6.01853 eV ==== psi = |psi|^2 = 0.000 ==== e( 11) = 6.96346 eV ==== psi = 0.022*[# 2]+0.001*[# 1]+ |psi|^2 = 0.023 ==== e( 12) = 7.83212 eV ==== psi = 0.005*[# 2]+ |psi|^2 = 0.006 ==== e( 13) = 7.96632 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 8.09556 eV ==== psi = 0.019*[# 2]+ |psi|^2 = 0.020 ==== e( 15) = 8.34964 eV ==== psi = |psi|^2 = 0.000 ==== e( 16) = 9.35193 eV ==== psi = |psi|^2 = 0.000 ==== e( 17) = 9.44951 eV ==== psi = 0.014*[# 2]+ |psi|^2 = 0.015 ==== e( 18) = 10.48256 eV ==== psi = |psi|^2 = 0.000 ==== e( 19) = 10.89755 eV ==== psi = 0.008*[# 2]+ |psi|^2 = 0.009 ==== e( 20) = 11.35605 eV ==== psi = 0.005*[# 2]+ |psi|^2 = 0.005 k = 0.0000000000 0.0000000000 0.0625000000 ==== e( 1) = -15.16815 eV ==== psi = 0.009*[# 1]+ |psi|^2 = 0.009 ==== e( 2) = -13.15743 eV ==== psi = 0.019*[# 1]+ |psi|^2 = 0.019 ==== e( 3) = -11.81252 eV ==== psi = 0.024*[# 1]+ |psi|^2 = 0.024 ==== e( 4) = -7.29291 eV ==== psi = 0.828*[# 1]+0.006*[# 2]+ |psi|^2 = 0.834 ==== e( 5) = -5.48390 eV ==== psi = 0.052*[# 1]+0.004*[# 2]+ |psi|^2 = 0.056 ==== e( 6) = -2.84119 eV ==== psi = 0.006*[# 1]+0.002*[# 2]+ |psi|^2 = 0.007 ==== e( 7) = 2.17267 eV ==== psi = 0.061*[# 2]+ |psi|^2 = 0.061 ==== e( 8) = 2.99872 eV ==== psi = 0.114*[# 2]+0.001*[# 1]+ |psi|^2 = 0.115 ==== e( 9) = 5.15098 eV ==== psi = 0.009*[# 2]+0.004*[# 1]+ |psi|^2 = 0.013 ==== e( 10) = 6.03348 eV ==== psi = |psi|^2 = 0.000 ==== e( 11) = 6.83954 eV ==== psi = 0.024*[# 2]+ |psi|^2 = 0.025 ==== e( 12) = 7.52047 eV ==== psi = |psi|^2 = 0.000 ==== e( 13) = 7.92940 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 8.17646 eV ==== psi = 0.027*[# 2]+0.001*[# 1]+ |psi|^2 = 0.028 ==== e( 15) = 8.28024 eV ==== psi = |psi|^2 = 0.000 ==== e( 16) = 9.25472 eV ==== psi = 0.014*[# 2]+ |psi|^2 = 0.014 ==== e( 17) = 9.50011 eV ==== psi = |psi|^2 = 0.000 ==== e( 18) = 10.37828 eV ==== psi = |psi|^2 = 0.000 ==== e( 19) = 11.14742 eV ==== psi = 0.012*[# 2]+ |psi|^2 = 0.012 ==== e( 20) = 11.72665 eV ==== psi = 0.002*[# 2]+ |psi|^2 = 0.002 k = 0.0000000000 0.0000000000 0.0750000000 ==== e( 1) = -15.14970 eV ==== psi = 0.009*[# 1]+ |psi|^2 = 0.009 ==== e( 2) = -13.27119 eV ==== psi = 0.018*[# 1]+ |psi|^2 = 0.018 ==== e( 3) = -11.66069 eV ==== psi = 0.025*[# 1]+ |psi|^2 = 0.026 ==== e( 4) = -7.31287 eV ==== psi = 0.808*[# 1]+0.005*[# 2]+ |psi|^2 = 0.812 ==== e( 5) = -5.71240 eV ==== psi = 0.072*[# 1]+0.004*[# 2]+ |psi|^2 = 0.076 ==== e( 6) = -2.55321 eV ==== psi = 0.005*[# 1]+0.002*[# 2]+ |psi|^2 = 0.007 ==== e( 7) = 2.12102 eV ==== psi = 0.072*[# 2]+ |psi|^2 = 0.073 ==== e( 8) = 3.07904 eV ==== psi = 0.112*[# 2]+0.001*[# 1]+ |psi|^2 = 0.113 ==== e( 9) = 5.15750 eV ==== psi = 0.014*[# 2]+0.004*[# 1]+ |psi|^2 = 0.018 ==== e( 10) = 6.05175 eV ==== psi = |psi|^2 = 0.000 ==== e( 11) = 6.69622 eV ==== psi = 0.022*[# 2]+ |psi|^2 = 0.023 ==== e( 12) = 7.19161 eV ==== psi = 0.003*[# 2]+ |psi|^2 = 0.003 ==== e( 13) = 7.87058 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 8.23825 eV ==== psi = |psi|^2 = 0.000 ==== e( 15) = 8.30317 eV ==== psi = 0.030*[# 2]+0.001*[# 1]+ |psi|^2 = 0.031 ==== e( 16) = 9.06868 eV ==== psi = 0.012*[# 2]+ |psi|^2 = 0.012 ==== e( 17) = 9.65135 eV ==== psi = |psi|^2 = 0.000 ==== e( 18) = 10.27600 eV ==== psi = |psi|^2 = 0.000 ==== e( 19) = 11.36769 eV ==== psi = 0.013*[# 2]+ |psi|^2 = 0.014 ==== e( 20) = 11.92248 eV ==== psi = |psi|^2 = 0.000 k = 0.0000000000 0.0000000000 0.0875000000 ==== e( 1) = -15.12792 eV ==== psi = 0.009*[# 1]+ |psi|^2 = 0.010 ==== e( 2) = -13.38335 eV ==== psi = 0.017*[# 1]+ |psi|^2 = 0.018 ==== e( 3) = -11.50550 eV ==== psi = 0.027*[# 1]+ |psi|^2 = 0.027 ==== e( 4) = -7.34134 eV ==== psi = 0.778*[# 1]+0.003*[# 2]+ |psi|^2 = 0.781 ==== e( 5) = -5.92978 eV ==== psi = 0.102*[# 1]+0.004*[# 2]+ |psi|^2 = 0.106 ==== e( 6) = -2.26127 eV ==== psi = 0.004*[# 1]+0.003*[# 2]+ |psi|^2 = 0.007 ==== e( 7) = 2.07126 eV ==== psi = 0.082*[# 2]+ |psi|^2 = 0.083 ==== e( 8) = 3.16180 eV ==== psi = 0.108*[# 2]+0.002*[# 1]+ |psi|^2 = 0.110 ==== e( 9) = 5.16177 eV ==== psi = 0.021*[# 2]+0.004*[# 1]+ |psi|^2 = 0.025 ==== e( 10) = 6.07330 eV ==== psi = |psi|^2 = 0.000 ==== e( 11) = 6.49595 eV ==== psi = 0.013*[# 2]+ |psi|^2 = 0.014 ==== e( 12) = 6.92649 eV ==== psi = 0.012*[# 2]+ |psi|^2 = 0.012 ==== e( 13) = 7.79333 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 8.22009 eV ==== psi = |psi|^2 = 0.000 ==== e( 15) = 8.42376 eV ==== psi = 0.036*[# 2]+ |psi|^2 = 0.036 ==== e( 16) = 8.90214 eV ==== psi = 0.007*[# 2]+ |psi|^2 = 0.008 ==== e( 17) = 9.80374 eV ==== psi = |psi|^2 = 0.000 ==== e( 18) = 10.17878 eV ==== psi = |psi|^2 = 0.000 ==== e( 19) = 11.56778 eV ==== psi = 0.013*[# 2]+ |psi|^2 = 0.014 ==== e( 20) = 12.07247 eV ==== psi = |psi|^2 = 0.000 k = 0.0000000000 0.0000000000 0.1000000000 ==== e( 1) = -15.10279 eV ==== psi = 0.010*[# 1]+ |psi|^2 = 0.010 ==== e( 2) = -13.49222 eV ==== psi = 0.017*[# 1]+ |psi|^2 = 0.017 ==== e( 3) = -11.34702 eV ==== psi = 0.029*[# 1]+ |psi|^2 = 0.029 ==== e( 4) = -7.38103 eV ==== psi = 0.734*[# 1]+0.002*[# 2]+ |psi|^2 = 0.736 ==== e( 5) = -6.13265 eV ==== psi = 0.146*[# 1]+0.004*[# 2]+ |psi|^2 = 0.150 ==== e( 6) = -1.96552 eV ==== psi = 0.003*[# 1]+0.003*[# 2]+ |psi|^2 = 0.006 ==== e( 7) = 2.02408 eV ==== psi = 0.091*[# 2]+ |psi|^2 = 0.091 ==== e( 8) = 3.24617 eV ==== psi = 0.104*[# 2]+0.002*[# 1]+ |psi|^2 = 0.106 ==== e( 9) = 5.16051 eV ==== psi = 0.029*[# 2]+0.004*[# 1]+ |psi|^2 = 0.033 ==== e( 10) = 6.09810 eV ==== psi = |psi|^2 = 0.000 ==== e( 11) = 6.21469 eV ==== psi = 0.004*[# 2]+ |psi|^2 = 0.004 ==== e( 12) = 6.75741 eV ==== psi = 0.021*[# 2]+ |psi|^2 = 0.021 ==== e( 13) = 7.70544 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 8.21801 eV ==== psi = |psi|^2 = 0.000 ==== e( 15) = 8.48434 eV ==== psi = 0.042*[# 2]+ |psi|^2 = 0.042 ==== e( 16) = 8.80495 eV ==== psi = 0.001*[# 1]+ |psi|^2 = 0.001 ==== e( 17) = 9.94344 eV ==== psi = |psi|^2 = 0.000 ==== e( 18) = 10.10117 eV ==== psi = |psi|^2 = 0.000 ==== e( 19) = 11.74974 eV ==== psi = 0.011*[# 2]+ |psi|^2 = 0.012 ==== e( 20) = 12.22696 eV ==== psi = |psi|^2 = 0.000 k = 0.0000000000 0.0000000000 0.1125000000 ==== e( 1) = -15.07431 eV ==== psi = 0.010*[# 1]+ |psi|^2 = 0.010 ==== e( 2) = -13.59777 eV ==== psi = 0.016*[# 1]+ |psi|^2 = 0.016 ==== e( 3) = -11.18530 eV ==== psi = 0.030*[# 1]+ |psi|^2 = 0.031 ==== e( 4) = -7.43585 eV ==== psi = 0.670*[# 1]+0.001*[# 2]+ |psi|^2 = 0.671 ==== e( 5) = -6.31570 eV ==== psi = 0.209*[# 1]+0.004*[# 2]+ |psi|^2 = 0.213 ==== e( 6) = -1.66605 eV ==== psi = 0.003*[# 2]+0.003*[# 1]+ |psi|^2 = 0.006 ==== e( 7) = 1.97996 eV ==== psi = 0.098*[# 2]+ |psi|^2 = 0.098 ==== e( 8) = 3.33142 eV ==== psi = 0.098*[# 2]+0.002*[# 1]+ |psi|^2 = 0.100 ==== e( 9) = 5.14593 eV ==== psi = 0.039*[# 2]+0.004*[# 1]+ |psi|^2 = 0.043 ==== e( 10) = 5.89588 eV ==== psi = |psi|^2 = 0.000 ==== e( 11) = 6.12614 eV ==== psi = |psi|^2 = 0.000 ==== e( 12) = 6.65035 eV ==== psi = 0.024*[# 2]+ |psi|^2 = 0.024 ==== e( 13) = 7.61300 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 8.22583 eV ==== psi = |psi|^2 = 0.000 ==== e( 15) = 8.40233 eV ==== psi = 0.035*[# 2]+ |psi|^2 = 0.035 ==== e( 16) = 8.85896 eV ==== psi = 0.006*[# 2]+0.001*[# 1]+ |psi|^2 = 0.008 ==== e( 17) = 9.95295 eV ==== psi = |psi|^2 = 0.000 ==== e( 18) = 10.16119 eV ==== psi = |psi|^2 = 0.000 ==== e( 19) = 11.90995 eV ==== psi = 0.009*[# 2]+0.001*[# 1]+ |psi|^2 = 0.010 ==== e( 20) = 12.38550 eV ==== psi = |psi|^2 = 0.000 k = 0.0000000000 0.0000000000 0.1250000000 ==== e( 1) = -15.04486 eV ==== psi = 0.010*[# 1]+ |psi|^2 = 0.010 ==== e( 2) = -13.70000 eV ==== psi = 0.015*[# 1]+ |psi|^2 = 0.015 ==== e( 3) = -11.02042 eV ==== psi = 0.033*[# 1]+ |psi|^2 = 0.033 ==== e( 4) = -7.51219 eV ==== psi = 0.585*[# 1]+ |psi|^2 = 0.585 ==== e( 5) = -6.47546 eV ==== psi = 0.293*[# 1]+0.004*[# 2]+ |psi|^2 = 0.297 ==== e( 6) = -1.36297 eV ==== psi = 0.004*[# 2]+0.002*[# 1]+ |psi|^2 = 0.006 ==== e( 7) = 1.93884 eV ==== psi = 0.104*[# 2]+ |psi|^2 = 0.105 ==== e( 8) = 3.41648 eV ==== psi = 0.091*[# 2]+0.003*[# 1]+ |psi|^2 = 0.094 ==== e( 9) = 5.09359 eV ==== psi = 0.046*[# 2]+0.003*[# 1]+ |psi|^2 = 0.049 ==== e( 10) = 5.59471 eV ==== psi = 0.004*[# 2]+ |psi|^2 = 0.004 ==== e( 11) = 6.15736 eV ==== psi = |psi|^2 = 0.000 ==== e( 12) = 6.57507 eV ==== psi = 0.023*[# 2]+ |psi|^2 = 0.023 ==== e( 13) = 7.51950 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 8.23987 eV ==== psi = |psi|^2 = 0.000 ==== e( 15) = 8.25197 eV ==== psi = 0.029*[# 2]+ |psi|^2 = 0.029 ==== e( 16) = 8.98930 eV ==== psi = 0.011*[# 2]+0.001*[# 1]+ |psi|^2 = 0.013 ==== e( 17) = 9.87478 eV ==== psi = |psi|^2 = 0.000 ==== e( 18) = 10.31676 eV ==== psi = |psi|^2 = 0.000 ==== e( 19) = 12.03705 eV ==== psi = 0.005*[# 2]+0.001*[# 1]+ |psi|^2 = 0.006 ==== e( 20) = 12.54775 eV ==== psi = |psi|^2 = 0.000 k = 0.0000000000 0.0000000000 0.1375000000 ==== e( 1) = -15.00975 eV ==== psi = 0.010*[# 1]+ |psi|^2 = 0.010 ==== e( 2) = -13.79886 eV ==== psi = 0.015*[# 1]+ |psi|^2 = 0.015 ==== e( 3) = -10.85242 eV ==== psi = 0.035*[# 1]+ |psi|^2 = 0.035 ==== e( 4) = -7.61330 eV ==== psi = 0.484*[# 1]+ |psi|^2 = 0.484 ==== e( 5) = -6.60650 eV ==== psi = 0.392*[# 1]+0.004*[# 2]+ |psi|^2 = 0.396 ==== e( 6) = -1.05637 eV ==== psi = 0.005*[# 2]+0.002*[# 1]+ |psi|^2 = 0.007 ==== e( 7) = 1.90152 eV ==== psi = 0.110*[# 2]+ |psi|^2 = 0.110 ==== e( 8) = 3.50069 eV ==== psi = 0.084*[# 2]+0.003*[# 1]+ |psi|^2 = 0.087 ==== e( 9) = 4.93654 eV ==== psi = 0.034*[# 2]+0.002*[# 1]+ |psi|^2 = 0.036 ==== e( 10) = 5.38897 eV ==== psi = 0.029*[# 2]+ |psi|^2 = 0.030 ==== e( 11) = 6.19170 eV ==== psi = |psi|^2 = 0.000 ==== e( 12) = 6.52201 eV ==== psi = 0.020*[# 2]+ |psi|^2 = 0.021 ==== e( 13) = 7.42685 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 8.08959 eV ==== psi = 0.025*[# 2]+ |psi|^2 = 0.025 ==== e( 15) = 8.25801 eV ==== psi = |psi|^2 = 0.000 ==== e( 16) = 9.14010 eV ==== psi = 0.014*[# 2]+0.001*[# 1]+ |psi|^2 = 0.015 ==== e( 17) = 9.79260 eV ==== psi = |psi|^2 = 0.000 ==== e( 18) = 10.48468 eV ==== psi = |psi|^2 = 0.000 ==== e( 19) = 12.10637 eV ==== psi = 0.001*[# 1]+ |psi|^2 = 0.002 ==== e( 20) = 12.69853 eV ==== psi = 0.026*[# 2]+ |psi|^2 = 0.026 k = 0.0000000000 0.0000000000 0.1500000000 ==== e( 1) = -14.97134 eV ==== psi = 0.011*[# 1]+ |psi|^2 = 0.011 ==== e( 2) = -13.89435 eV ==== psi = 0.014*[# 1]+ |psi|^2 = 0.014 ==== e( 3) = -10.68143 eV ==== psi = 0.038*[# 1]+ |psi|^2 = 0.038 ==== e( 4) = -7.74091 eV ==== psi = 0.381*[# 1]+ |psi|^2 = 0.381 ==== e( 5) = -6.70814 eV ==== psi = 0.493*[# 1]+0.003*[# 2]+ |psi|^2 = 0.496 ==== e( 6) = -0.74764 eV ==== psi = 0.005*[# 2]+0.002*[# 1]+ |psi|^2 = 0.007 ==== e( 7) = 1.86791 eV ==== psi = 0.115*[# 2]+ |psi|^2 = 0.115 ==== e( 8) = 3.58302 eV ==== psi = 0.075*[# 2]+0.003*[# 1]+ |psi|^2 = 0.078 ==== e( 9) = 4.65459 eV ==== psi = 0.017*[# 2]+0.001*[# 1]+ |psi|^2 = 0.019 ==== e( 10) = 5.30205 eV ==== psi = 0.060*[# 2]+0.002*[# 1]+ |psi|^2 = 0.062 ==== e( 11) = 6.22907 eV ==== psi = |psi|^2 = 0.000 ==== e( 12) = 6.48847 eV ==== psi = 0.017*[# 2]+ |psi|^2 = 0.017 ==== e( 13) = 7.33619 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 7.92729 eV ==== psi = 0.022*[# 2]+ |psi|^2 = 0.022 ==== e( 15) = 8.27880 eV ==== psi = |psi|^2 = 0.000 ==== e( 16) = 9.29921 eV ==== psi = 0.014*[# 2]+0.002*[# 1]+ |psi|^2 = 0.016 ==== e( 17) = 9.71387 eV ==== psi = |psi|^2 = 0.000 ==== e( 18) = 10.65795 eV ==== psi = |psi|^2 = 0.000 ==== e( 19) = 12.08479 eV ==== psi = 0.002*[# 1]+ |psi|^2 = 0.002 ==== e( 20) = 12.67598 eV ==== psi = 0.025*[# 2]+ |psi|^2 = 0.025 k = 0.0000000000 0.0000000000 0.1625000000 ==== e( 1) = -14.92961 eV ==== psi = 0.011*[# 1]+ |psi|^2 = 0.011 ==== e( 2) = -13.98642 eV ==== psi = 0.013*[# 1]+ |psi|^2 = 0.013 ==== e( 3) = -10.50747 eV ==== psi = 0.041*[# 1]+ |psi|^2 = 0.041 ==== e( 4) = -7.89118 eV ==== psi = 0.292*[# 1]+ |psi|^2 = 0.292 ==== e( 5) = -6.78255 eV ==== psi = 0.579*[# 1]+0.003*[# 2]+ |psi|^2 = 0.582 ==== e( 6) = -0.43444 eV ==== psi = 0.006*[# 2]+0.002*[# 1]+ |psi|^2 = 0.008 ==== e( 7) = 1.83819 eV ==== psi = 0.119*[# 2]+ |psi|^2 = 0.119 ==== e( 8) = 3.66244 eV ==== psi = 0.065*[# 2]+0.004*[# 1]+ |psi|^2 = 0.069 ==== e( 9) = 4.32259 eV ==== psi = 0.010*[# 2]+0.001*[# 1]+ |psi|^2 = 0.011 ==== e( 10) = 5.26058 eV ==== psi = 0.085*[# 2]+0.002*[# 1]+ |psi|^2 = 0.087 ==== e( 11) = 6.26933 eV ==== psi = |psi|^2 = 0.000 ==== e( 12) = 6.47396 eV ==== psi = 0.012*[# 2]+ |psi|^2 = 0.012 ==== e( 13) = 7.24824 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 7.76866 eV ==== psi = 0.019*[# 2]+ |psi|^2 = 0.019 ==== e( 15) = 8.30120 eV ==== psi = |psi|^2 = 0.000 ==== e( 16) = 9.46327 eV ==== psi = 0.015*[# 2]+0.002*[# 1]+ |psi|^2 = 0.016 ==== e( 17) = 9.64040 eV ==== psi = |psi|^2 = 0.000 ==== e( 18) = 10.83538 eV ==== psi = |psi|^2 = 0.000 ==== e( 19) = 11.97982 eV ==== psi = 0.004*[# 2]+0.001*[# 1]+ |psi|^2 = 0.006 ==== e( 20) = 12.71383 eV ==== psi = 0.019*[# 2]+ |psi|^2 = 0.020 k = 0.0000000000 0.0000000000 0.1750000000 ==== e( 1) = -14.88461 eV ==== psi = 0.011*[# 1]+ |psi|^2 = 0.011 ==== e( 2) = -14.07505 eV ==== psi = 0.013*[# 1]+ |psi|^2 = 0.013 ==== e( 3) = -10.33071 eV ==== psi = 0.044*[# 1]+ |psi|^2 = 0.045 ==== e( 4) = -8.05886 eV ==== psi = 0.222*[# 1]+ |psi|^2 = 0.222 ==== e( 5) = -6.83559 eV ==== psi = 0.646*[# 1]+0.002*[# 2]+ |psi|^2 = 0.648 ==== e( 6) = -0.11823 eV ==== psi = 0.007*[# 2]+0.001*[# 1]+ |psi|^2 = 0.009 ==== e( 7) = 1.81253 eV ==== psi = 0.122*[# 2]+ |psi|^2 = 0.122 ==== e( 8) = 3.73750 eV ==== psi = 0.055*[# 2]+0.004*[# 1]+ |psi|^2 = 0.059 ==== e( 9) = 3.97699 eV ==== psi = 0.005*[# 2]+ |psi|^2 = 0.006 ==== e( 10) = 5.22950 eV ==== psi = 0.107*[# 2]+0.002*[# 1]+ |psi|^2 = 0.108 ==== e( 11) = 6.31224 eV ==== psi = |psi|^2 = 0.000 ==== e( 12) = 6.47819 eV ==== psi = 0.008*[# 2]+ |psi|^2 = 0.008 ==== e( 13) = 7.16358 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 7.61525 eV ==== psi = 0.017*[# 2]+ |psi|^2 = 0.017 ==== e( 15) = 8.32418 eV ==== psi = |psi|^2 = 0.000 ==== e( 16) = 9.57324 eV ==== psi = |psi|^2 = 0.000 ==== e( 17) = 9.63080 eV ==== psi = 0.014*[# 2]+0.002*[# 1]+ |psi|^2 = 0.016 ==== e( 18) = 11.01658 eV ==== psi = |psi|^2 = 0.000 ==== e( 19) = 11.83080 eV ==== psi = 0.008*[# 2]+0.001*[# 1]+ |psi|^2 = 0.009 ==== e( 20) = 12.77492 eV ==== psi = 0.014*[# 2]+ |psi|^2 = 0.014 k = 0.0000000000 0.0000000000 0.1875000000 ==== e( 1) = -14.83640 eV ==== psi = 0.012*[# 1]+ |psi|^2 = 0.012 ==== e( 2) = -14.16019 eV ==== psi = 0.012*[# 1]+ |psi|^2 = 0.012 ==== e( 3) = -10.15137 eV ==== psi = 0.049*[# 1]+ |psi|^2 = 0.050 ==== e( 4) = -8.23815 eV ==== psi = 0.170*[# 1]+ |psi|^2 = 0.170 ==== e( 5) = -6.87287 eV ==== psi = 0.694*[# 1]+0.001*[# 2]+ |psi|^2 = 0.695 ==== e( 6) = 0.20057 eV ==== psi = 0.009*[# 2]+0.001*[# 1]+ |psi|^2 = 0.010 ==== e( 7) = 1.79116 eV ==== psi = 0.124*[# 2]+ |psi|^2 = 0.124 ==== e( 8) = 3.62757 eV ==== psi = 0.005*[# 2]+ |psi|^2 = 0.006 ==== e( 9) = 3.80744 eV ==== psi = 0.041*[# 2]+0.005*[# 1]+ |psi|^2 = 0.046 ==== e( 10) = 5.20025 eV ==== psi = 0.127*[# 2]+0.001*[# 1]+ |psi|^2 = 0.128 ==== e( 11) = 6.35743 eV ==== psi = |psi|^2 = 0.000 ==== e( 12) = 6.50054 eV ==== psi = 0.005*[# 2]+ |psi|^2 = 0.005 ==== e( 13) = 7.08282 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 7.46806 eV ==== psi = 0.014*[# 2]+ |psi|^2 = 0.014 ==== e( 15) = 8.34671 eV ==== psi = |psi|^2 = 0.000 ==== e( 16) = 9.51339 eV ==== psi = |psi|^2 = 0.000 ==== e( 17) = 9.80084 eV ==== psi = 0.014*[# 2]+0.002*[# 1]+ |psi|^2 = 0.015 ==== e( 18) = 11.20138 eV ==== psi = |psi|^2 = 0.000 ==== e( 19) = 11.66280 eV ==== psi = 0.011*[# 2]+0.001*[# 1]+ |psi|^2 = 0.012 ==== e( 20) = 12.83633 eV ==== psi = 0.010*[# 2]+ |psi|^2 = 0.010 k = 0.0000000000 0.0000000000 0.2000000000 ==== e( 1) = -14.78508 eV ==== psi = 0.012*[# 1]+ |psi|^2 = 0.012 ==== e( 2) = -14.24171 eV ==== psi = 0.011*[# 1]+ |psi|^2 = 0.011 ==== e( 3) = -9.96976 eV ==== psi = 0.055*[# 1]+ |psi|^2 = 0.056 ==== e( 4) = -8.42426 eV ==== psi = 0.131*[# 1]+ |psi|^2 = 0.132 ==== e( 5) = -6.89879 eV ==== psi = 0.727*[# 1]+ |psi|^2 = 0.728 ==== e( 6) = 0.52116 eV ==== psi = 0.011*[# 2]+0.001*[# 1]+ |psi|^2 = 0.013 ==== e( 7) = 1.77465 eV ==== psi = 0.125*[# 2]+ |psi|^2 = 0.125 ==== e( 8) = 3.27974 eV ==== psi = 0.003*[# 2]+ |psi|^2 = 0.003 ==== e( 9) = 3.86902 eV ==== psi = 0.030*[# 2]+0.005*[# 1]+ |psi|^2 = 0.035 ==== e( 10) = 5.17194 eV ==== psi = 0.146*[# 2]+ |psi|^2 = 0.147 ==== e( 11) = 6.40421 eV ==== psi = |psi|^2 = 0.000 ==== e( 12) = 6.53992 eV ==== psi = 0.002*[# 2]+ |psi|^2 = 0.002 ==== e( 13) = 7.00680 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 7.32793 eV ==== psi = 0.012*[# 2]+ |psi|^2 = 0.012 ==== e( 15) = 8.36767 eV ==== psi = |psi|^2 = 0.000 ==== e( 16) = 9.46195 eV ==== psi = |psi|^2 = 0.000 ==== e( 17) = 9.97254 eV ==== psi = 0.013*[# 2]+0.002*[# 1]+ |psi|^2 = 0.014 ==== e( 18) = 11.38968 eV ==== psi = |psi|^2 = 0.000 ==== e( 19) = 11.48721 eV ==== psi = 0.013*[# 2]+0.001*[# 1]+ |psi|^2 = 0.014 ==== e( 20) = 12.88940 eV ==== psi = 0.006*[# 2]+ |psi|^2 = 0.006 k = 0.0000000000 0.0000000000 0.2125000000 ==== e( 1) = -14.73090 eV ==== psi = 0.013*[# 1]+ |psi|^2 = 0.013 ==== e( 2) = -14.31939 eV ==== psi = 0.010*[# 1]+ |psi|^2 = 0.010 ==== e( 3) = -9.78656 eV ==== psi = 0.063*[# 1]+ |psi|^2 = 0.064 ==== e( 4) = -8.61345 eV ==== psi = 0.102*[# 1]+ |psi|^2 = 0.102 ==== e( 5) = -6.91654 eV ==== psi = 0.749*[# 1]+ |psi|^2 = 0.749 ==== e( 6) = 0.84153 eV ==== psi = 0.016*[# 2]+ |psi|^2 = 0.017 ==== e( 7) = 1.76395 eV ==== psi = 0.123*[# 2]+ |psi|^2 = 0.123 ==== e( 8) = 2.93487 eV ==== psi = 0.001*[# 2]+ |psi|^2 = 0.002 ==== e( 9) = 3.92072 eV ==== psi = 0.019*[# 2]+0.005*[# 1]+ |psi|^2 = 0.024 ==== e( 10) = 5.14545 eV ==== psi = 0.162*[# 2]+ |psi|^2 = 0.163 ==== e( 11) = 6.45122 eV ==== psi = |psi|^2 = 0.000 ==== e( 12) = 6.59487 eV ==== psi = |psi|^2 = 0.000 ==== e( 13) = 6.93697 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 7.19562 eV ==== psi = 0.009*[# 2]+ |psi|^2 = 0.009 ==== e( 15) = 8.38585 eV ==== psi = |psi|^2 = 0.000 ==== e( 16) = 9.42009 eV ==== psi = |psi|^2 = 0.000 ==== e( 17) = 10.14390 eV ==== psi = 0.011*[# 2]+0.002*[# 1]+ |psi|^2 = 0.013 ==== e( 18) = 11.31002 eV ==== psi = 0.016*[# 2]+ |psi|^2 = 0.017 ==== e( 19) = 11.58140 eV ==== psi = |psi|^2 = 0.000 ==== e( 20) = 12.80339 eV ==== psi = |psi|^2 = 0.000 k = 0.0000000000 0.0000000000 0.2250000000 ==== e( 1) = -14.67641 eV ==== psi = 0.015*[# 1]+ |psi|^2 = 0.015 ==== e( 2) = -14.39259 eV ==== psi = 0.009*[# 1]+ |psi|^2 = 0.009 ==== e( 3) = -9.60348 eV ==== psi = 0.075*[# 1]+ |psi|^2 = 0.075 ==== e( 4) = -8.80213 eV ==== psi = 0.076*[# 1]+ |psi|^2 = 0.077 ==== e( 5) = -6.92871 eV ==== psi = 0.763*[# 1]+ |psi|^2 = 0.763 ==== e( 6) = 1.15547 eV ==== psi = 0.028*[# 2]+ |psi|^2 = 0.028 ==== e( 7) = 1.76344 eV ==== psi = 0.113*[# 2]+ |psi|^2 = 0.113 ==== e( 8) = 2.59587 eV ==== psi = |psi|^2 = 0.001 ==== e( 9) = 3.96007 eV ==== psi = 0.009*[# 2]+0.006*[# 1]+ |psi|^2 = 0.015 ==== e( 10) = 5.12367 eV ==== psi = 0.175*[# 2]+ |psi|^2 = 0.176 ==== e( 11) = 6.49551 eV ==== psi = |psi|^2 = 0.000 ==== e( 12) = 6.66356 eV ==== psi = |psi|^2 = 0.000 ==== e( 13) = 6.87629 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 7.07230 eV ==== psi = 0.007*[# 2]+ |psi|^2 = 0.007 ==== e( 15) = 8.40001 eV ==== psi = |psi|^2 = 0.000 ==== e( 16) = 9.38903 eV ==== psi = |psi|^2 = 0.000 ==== e( 17) = 10.31130 eV ==== psi = 0.009*[# 2]+0.002*[# 1]+ |psi|^2 = 0.011 ==== e( 18) = 11.13736 eV ==== psi = 0.019*[# 2]+ |psi|^2 = 0.019 ==== e( 19) = 11.77640 eV ==== psi = |psi|^2 = 0.000 ==== e( 20) = 12.59243 eV ==== psi = |psi|^2 = 0.000 k = 0.0000000000 0.0000000000 0.2375000000 ==== e( 1) = -14.62076 eV ==== psi = 0.018*[# 1]+ |psi|^2 = 0.018 ==== e( 2) = -14.45831 eV ==== psi = 0.005*[# 1]+ |psi|^2 = 0.006 ==== e( 3) = -9.42708 eV ==== psi = 0.098*[# 1]+ |psi|^2 = 0.098 ==== e( 4) = -8.98224 eV ==== psi = 0.045*[# 1]+0.001*[# 2]+ |psi|^2 = 0.046 ==== e( 5) = -6.93517 eV ==== psi = 0.771*[# 1]+ |psi|^2 = 0.771 ==== e( 6) = 1.43379 eV ==== psi = 0.065*[# 2]+ |psi|^2 = 0.066 ==== e( 7) = 1.79580 eV ==== psi = 0.075*[# 2]+ |psi|^2 = 0.075 ==== e( 8) = 2.26978 eV ==== psi = 0.001*[# 2]+ |psi|^2 = 0.002 ==== e( 9) = 3.98490 eV ==== psi = 0.006*[# 1]+0.002*[# 2]+ |psi|^2 = 0.008 ==== e( 10) = 5.10936 eV ==== psi = 0.184*[# 2]+ |psi|^2 = 0.184 ==== e( 11) = 6.53072 eV ==== psi = |psi|^2 = 0.000 ==== e( 12) = 6.74267 eV ==== psi = |psi|^2 = 0.000 ==== e( 13) = 6.83126 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 6.96072 eV ==== psi = 0.005*[# 2]+ |psi|^2 = 0.005 ==== e( 15) = 8.40905 eV ==== psi = |psi|^2 = 0.000 ==== e( 16) = 9.36986 eV ==== psi = |psi|^2 = 0.000 ==== e( 17) = 10.46156 eV ==== psi = 0.005*[# 2]+0.002*[# 1]+ |psi|^2 = 0.007 ==== e( 18) = 10.98365 eV ==== psi = 0.023*[# 2]+ |psi|^2 = 0.024 ==== e( 19) = 11.97424 eV ==== psi = |psi|^2 = 0.000 ==== e( 20) = 12.38486 eV ==== psi = |psi|^2 = 0.000 k = 0.0000000000 0.0000000000 0.2500000000 ==== e( 1) = -14.58686 eV ==== psi = 0.023*[# 1]+ |psi|^2 = 0.023 ==== e( 2) = -14.49558 eV ==== psi = |psi|^2 = 0.000 ==== e( 3) = -9.31619 eV ==== psi = 0.141*[# 1]+ |psi|^2 = 0.141 ==== e( 4) = -9.09444 eV ==== psi = 0.001*[# 2]+ |psi|^2 = 0.001 ==== e( 5) = -6.93725 eV ==== psi = 0.773*[# 1]+ |psi|^2 = 0.773 ==== e( 6) = 1.55589 eV ==== psi = 0.119*[# 2]+ |psi|^2 = 0.119 ==== e( 7) = 1.91390 eV ==== psi = 0.002*[# 1]+ |psi|^2 = 0.002 ==== e( 8) = 2.02442 eV ==== psi = 0.022*[# 2]+ |psi|^2 = 0.022 ==== e( 9) = 3.99339 eV ==== psi = 0.006*[# 1]+ |psi|^2 = 0.006 ==== e( 10) = 5.10434 eV ==== psi = 0.187*[# 2]+ |psi|^2 = 0.187 ==== e( 11) = 6.54510 eV ==== psi = |psi|^2 = 0.000 ==== e( 12) = 6.80398 eV ==== psi = |psi|^2 = 0.000 ==== e( 13) = 6.81361 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 6.88862 eV ==== psi = 0.005*[# 2]+ |psi|^2 = 0.005 ==== e( 15) = 8.41215 eV ==== psi = |psi|^2 = 0.000 ==== e( 16) = 9.36337 eV ==== psi = |psi|^2 = 0.000 ==== e( 17) = 10.53799 eV ==== psi = 0.003*[# 1]+ |psi|^2 = 0.003 ==== e( 18) = 10.90601 eV ==== psi = 0.028*[# 2]+ |psi|^2 = 0.028 ==== e( 19) = 12.15175 eV ==== psi = |psi|^2 = 0.000 ==== e( 20) = 12.20408 eV ==== psi = |psi|^2 = 0.000 MOLECULARPDO : 0.15s CPU 0.15s WALL This run was terminated on: 10:10:30 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=