MPQC: Massively Parallel Quantum Chemistry Version 2.3.1 Machine: i686-pc-linux-gnu User: heber@Atlas Start Time: Sat Apr 21 15:46:30 2012 Using ProcMessageGrp for message passing (number of nodes = 1). Using PthreadThreadGrp for threading (number of threads = 1). Using ProcMemoryGrp for distributed shared memory. Total number of processors = 1 Using IntegralV3 by default for molecular integrals evaluation Reading file /home/heber/install/share/mpqc/2.3.1/atominfo.kv. Reading file /home/heber/install/share/mpqc/2.3.1/basis/3-21g.kv. CLSCF::init: total charge = 0 docc = [ 5 ] nbasis = 17 Molecular formula CH4 MPQC options: matrixkit = filename = BondFragment01 restart_file = BondFragment01.ckpt restart = yes checkpoint = yes savestate = no do_energy = yes do_gradient = yes optimize = no write_pdb = no print_mole = yes print_timings = yes SCF::compute: energy accuracy = 1.0000000e-08 nuclear repulsion energy = 13.4353379522 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.01935 Minimum orthogonalization residual = 0.0337148 Beginning iterations. Basis is 3-21G. 14142 integrals iter 1 energy = -39.7763906372 delta = 1.97161e-01 14163 integrals iter 2 energy = -39.9543190655 delta = 6.50954e-02 14118 integrals iter 3 energy = -39.9740428226 delta = 2.35287e-02 14163 integrals iter 4 energy = -39.9766949974 delta = 4.61447e-03 14142 integrals iter 5 energy = -39.9767385603 delta = 1.46117e-03 14163 integrals iter 6 energy = -39.9767398287 delta = 2.30994e-04 14163 integrals iter 7 energy = -39.9767398340 delta = 1.67153e-05 14112 integrals iter 8 energy = -39.9767398348 delta = 1.76494e-06 14163 integrals iter 9 energy = -39.9767398341 delta = 9.76570e-08 HOMO is 5 A = -0.542942 LUMO is 6 A = 0.294773 total scf energy = -39.9767398341 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 H 0.0041554983 -0.0029446206 -0.0000000000 2 H -0.0000012184 0.0029423768 0.0041660062 3 H -0.0000012184 0.0029423768 -0.0041660062 4 H -0.0041557279 -0.0029428245 -0.0000000000 5 C 0.0000026663 0.0000026916 0.0000000000 Value of the MolecularEnergy: -39.9767398341 Gradient of the MolecularEnergy: 1 0.0041554983 2 -0.0029446206 3 -0.0000000000 4 -0.0000012184 5 0.0029423768 6 0.0041660062 7 -0.0000012184 8 0.0029423768 9 -0.0041660062 10 -0.0041557279 11 -0.0029428245 12 -0.0000000000 13 0.0000026663 14 0.0000026916 15 0.0000000000 The external rank is 6 Computing molecular hessian from 19 displacements: Starting at displacement: 0 Hessian options: displacement: 0.0100000000 bohr gradient_accuracy: 0.0000100000 au eliminate_cubic_terms: yes only_totally_symmetric: no Beginning displacement 0: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 nuclear repulsion energy = 13.4353379522 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0193456831 Minimum orthogonalization residual = 0.0337147792 Beginning iterations. Basis is 3-21G. 14142 integrals iter 1 energy = -39.9767361553 delta = 2.05397e-01 14163 integrals iter 2 energy = -39.9767398338 delta = 1.86299e-06 14163 integrals iter 3 energy = -39.9767398340 delta = 8.54426e-07 14163 integrals iter 4 energy = -39.9767398340 delta = 2.57059e-07 14163 integrals iter 5 energy = -39.9767398340 delta = 2.19361e-07 14163 integrals iter 6 energy = -39.9767398341 delta = 1.28730e-07 14163 integrals iter 7 energy = -39.9767398341 delta = 4.06888e-07 HOMO is 5 A = -0.542942 LUMO is 6 A = 0.294773 total scf energy = -39.9767398341 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0041554988 -0.0029446210 0.0000000000 2 H -0.0000012184 0.0029423771 0.0041660067 3 H -0.0000012184 0.0029423771 -0.0041660067 4 H -0.0041557284 -0.0029428249 -0.0000000000 5 C 0.0000026663 0.0000026916 0.0000000000 Beginning displacement 1: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 nuclear repulsion energy = 13.4347212466 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0191848933 Minimum orthogonalization residual = 0.0337192992 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9767255653 delta = 2.05394e-01 14163 integrals iter 2 energy = -39.9767278807 delta = 2.80267e-04 14152 integrals iter 3 energy = -39.9767281582 delta = 7.06676e-05 14163 integrals iter 4 energy = -39.9767281788 delta = 2.23122e-05 14138 integrals iter 5 energy = -39.9767281797 delta = 5.26207e-06 14163 integrals iter 6 energy = -39.9767281798 delta = 8.28725e-07 HOMO is 5 A = -0.542241 LUMO is 6 A = 0.294753 total scf energy = -39.9767281798 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0039792521 -0.0019565260 0.0000660186 2 H 0.0003295138 0.0021778069 0.0032686900 3 H 0.0002726867 0.0032355961 -0.0046913539 4 H -0.0055176599 -0.0034663829 0.0000068534 5 C 0.0009362073 0.0000095059 0.0013497918 Beginning displacement 2: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 nuclear repulsion energy = 13.4391278397 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0203860235 Minimum orthogonalization residual = 0.0336822481 Beginning iterations. Basis is 3-21G. 14138 integrals iter 1 energy = -39.9767093857 delta = 2.05428e-01 14163 integrals iter 2 energy = -39.9767259353 delta = 5.44812e-04 14158 integrals iter 3 energy = -39.9767270064 delta = 1.63697e-04 14163 integrals iter 4 energy = -39.9767270933 delta = 5.40631e-05 14141 integrals iter 5 energy = -39.9767270976 delta = 9.87995e-06 14163 integrals iter 6 energy = -39.9767270979 delta = 3.62122e-06 14163 integrals iter 7 energy = -39.9767270979 delta = 1.25480e-07 HOMO is 5 A = -0.541030 LUMO is 6 A = 0.294849 total scf energy = -39.9767270979 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0030300149 -0.0020545908 -0.0003104922 2 H -0.0001597323 0.0028831289 0.0026529131 3 H -0.0002674330 0.0046374411 -0.0058482281 4 H -0.0038822711 -0.0023563801 -0.0004154482 5 C 0.0012794215 -0.0031095991 0.0039212555 Beginning displacement 3: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 nuclear repulsion energy = 13.4416959250 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0210785456 Minimum orthogonalization residual = 0.0336589036 Beginning iterations. Basis is 3-21G. 14138 integrals iter 1 energy = -39.9766838432 delta = 2.05422e-01 14163 integrals iter 2 energy = -39.9767316561 delta = 9.07969e-04 14154 integrals iter 3 energy = -39.9767349611 delta = 2.84514e-04 14128 integrals iter 4 energy = -39.9767352600 delta = 1.09529e-04 14163 integrals iter 5 energy = -39.9767352648 delta = 1.12946e-05 14137 integrals iter 6 energy = -39.9767352653 delta = 3.81891e-06 14163 integrals iter 7 energy = -39.9767352652 delta = 1.99634e-07 HOMO is 5 A = -0.541730 LUMO is 6 A = 0.294902 total scf energy = -39.9767352652 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0053829067 -0.0041806987 0.0004143524 2 H 0.0002669158 0.0008254331 0.0015183956 3 H -0.0003544480 0.0027315710 -0.0040215087 4 H -0.0043413609 -0.0033813365 -0.0002129497 5 C -0.0009540136 0.0040050311 0.0023017104 Beginning displacement 4: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 nuclear repulsion energy = 13.4365178246 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0196730039 Minimum orthogonalization residual = 0.0337042567 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766902492 delta = 2.05368e-01 14163 integrals iter 2 energy = -39.9767254223 delta = 7.46595e-04 14153 integrals iter 3 energy = -39.9767277818 delta = 2.22842e-04 14134 integrals iter 4 energy = -39.9767279967 delta = 8.19233e-05 14163 integrals iter 5 energy = -39.9767280042 delta = 1.36245e-05 14146 integrals iter 6 energy = -39.9767280048 delta = 5.19920e-06 14163 integrals iter 7 energy = -39.9767280048 delta = 1.75042e-07 HOMO is 5 A = -0.541820 LUMO is 6 A = 0.294793 total scf energy = -39.9767280048 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0038609554 -0.0025306811 -0.0001106426 2 H 0.0004837001 0.0029854939 0.0043442342 3 H -0.0000864521 0.0035290422 -0.0059129348 4 H -0.0026879188 -0.0019802547 -0.0006763351 5 C -0.0015702846 -0.0020036003 0.0023556784 Beginning displacement 5: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 nuclear repulsion energy = 13.4507448575 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0235568376 Minimum orthogonalization residual = 0.0335815255 Beginning iterations. Basis is 3-21G. 14142 integrals iter 1 energy = -39.9767468625 delta = 2.05495e-01 14163 integrals iter 2 energy = -39.9767641176 delta = 5.34112e-04 14158 integrals iter 3 energy = -39.9767649518 delta = 1.44056e-04 14163 integrals iter 4 energy = -39.9767650331 delta = 3.55458e-05 14162 integrals iter 5 energy = -39.9767650433 delta = 1.78314e-05 14121 integrals iter 6 energy = -39.9767650436 delta = 4.07103e-06 14163 integrals iter 7 energy = -39.9767650437 delta = 1.28207e-07 HOMO is 5 A = -0.541704 LUMO is 6 A = 0.295105 total scf energy = -39.9767650437 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0047705752 -0.0032569541 -0.0003332919 2 H 0.0001713281 0.0019706736 0.0026228603 3 H 0.0007282611 0.0031701907 -0.0044297060 4 H -0.0016532149 -0.0016834050 0.0002192715 5 C -0.0040169494 -0.0002005052 0.0019208662 Beginning displacement 6: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 nuclear repulsion energy = 13.4261016073 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0168227763 Minimum orthogonalization residual = 0.0337945787 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766531338 delta = 2.05241e-01 14163 integrals iter 2 energy = -39.9766954046 delta = 9.26315e-04 14142 integrals iter 3 energy = -39.9766982811 delta = 2.55610e-04 14163 integrals iter 4 energy = -39.9766985586 delta = 6.71533e-05 14149 integrals iter 5 energy = -39.9766985988 delta = 3.46602e-05 14120 integrals iter 6 energy = -39.9766985985 delta = 7.63854e-06 14163 integrals iter 7 energy = -39.9766985999 delta = 2.20923e-07 HOMO is 5 A = -0.541838 LUMO is 6 A = 0.294563 total scf energy = -39.9766985999 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0034981283 -0.0029501614 -0.0000516965 2 H 0.0002948524 0.0031481973 0.0040120922 3 H 0.0001734869 0.0031941021 -0.0043023237 4 H -0.0057075850 -0.0048512563 -0.0001753258 5 C 0.0017411174 0.0014591183 0.0005172538 Beginning displacement 7: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 nuclear repulsion energy = 13.4558981734 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0249601542 Minimum orthogonalization residual = 0.0335361887 Beginning iterations. Basis is 3-21G. 14142 integrals iter 1 energy = -39.9767396925 delta = 2.05600e-01 14163 integrals iter 2 energy = -39.9767735883 delta = 9.05096e-04 14156 integrals iter 3 energy = -39.9767755066 delta = 2.31535e-04 14163 integrals iter 4 energy = -39.9767757281 delta = 5.19395e-05 14161 integrals iter 5 energy = -39.9767757482 delta = 2.68146e-05 14133 integrals iter 6 energy = -39.9767757492 delta = 5.89328e-06 14163 integrals iter 7 energy = -39.9767757490 delta = 2.10091e-07 HOMO is 5 A = -0.542231 LUMO is 6 A = 0.295215 total scf energy = -39.9767757490 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0005847482 -0.0006729769 0.0002510905 2 H -0.0002084677 0.0026910965 0.0041241505 3 H -0.0002813208 0.0026469515 -0.0036234043 4 H -0.0044146595 -0.0030393356 0.0001829728 5 C 0.0043196998 -0.0016257355 -0.0009348095 Beginning displacement 8: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 nuclear repulsion energy = 13.4516547827 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0238054643 Minimum orthogonalization residual = 0.0335720630 Beginning iterations. Basis is 3-21G. 14138 integrals iter 1 energy = -39.9767265609 delta = 2.05378e-01 14163 integrals iter 2 energy = -39.9767681113 delta = 7.57787e-04 14153 integrals iter 3 energy = -39.9767705791 delta = 2.23263e-04 14135 integrals iter 4 energy = -39.9767708087 delta = 8.29282e-05 14163 integrals iter 5 energy = -39.9767708151 delta = 1.34837e-05 14149 integrals iter 6 energy = -39.9767708157 delta = 5.01297e-06 14163 integrals iter 7 energy = -39.9767708157 delta = 1.73226e-07 HOMO is 5 A = -0.542617 LUMO is 6 A = 0.295122 total scf energy = -39.9767708157 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0043448857 -0.0030244222 -0.0001561705 2 H 0.0001356501 0.0028216303 0.0037294024 3 H -0.0000246094 0.0006953299 -0.0011901844 4 H -0.0042951510 -0.0030678971 -0.0003165905 5 C -0.0001607754 0.0025753591 -0.0020664569 Beginning displacement 9: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 nuclear repulsion energy = 13.4342301281 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0190421452 Minimum orthogonalization residual = 0.0337248304 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766658896 delta = 2.05289e-01 14163 integrals iter 2 energy = -39.9767060623 delta = 8.65696e-04 14152 integrals iter 3 energy = -39.9767088152 delta = 2.47010e-04 14163 integrals iter 4 energy = -39.9767090694 delta = 7.22919e-05 14145 integrals iter 5 energy = -39.9767091017 delta = 2.98480e-05 14163 integrals iter 6 energy = -39.9767091027 delta = 7.05818e-06 14163 integrals iter 7 energy = -39.9767091027 delta = 2.11121e-07 HOMO is 5 A = -0.541349 LUMO is 6 A = 0.294740 total scf energy = -39.9767091027 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0038371495 -0.0030829629 -0.0006550092 2 H -0.0005354125 0.0013326485 0.0022160455 3 H -0.0000311556 0.0028129203 -0.0051170070 4 H -0.0059691807 -0.0041863307 -0.0001473785 5 C 0.0026985993 0.0031237248 0.0037033492 Beginning displacement 10: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 nuclear repulsion energy = 13.4359366394 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0195175524 Minimum orthogonalization residual = 0.0337087406 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766868090 delta = 2.05413e-01 14163 integrals iter 2 energy = -39.9767286294 delta = 8.04076e-04 14153 integrals iter 3 energy = -39.9767315439 delta = 2.48014e-04 14138 integrals iter 4 energy = -39.9767318209 delta = 9.65445e-05 14163 integrals iter 5 energy = -39.9767318259 delta = 1.36224e-05 14134 integrals iter 6 energy = -39.9767318262 delta = 2.95990e-06 14163 integrals iter 7 energy = -39.9767318262 delta = 1.88020e-07 HOMO is 5 A = -0.542495 LUMO is 6 A = 0.294780 total scf energy = -39.9767318262 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0043278517 -0.0039341508 -0.0000647044 2 H -0.0003322501 0.0037003484 0.0050552752 3 H -0.0002731427 0.0026471737 -0.0036379950 4 H -0.0027836750 -0.0024103124 -0.0000079254 5 C -0.0009387839 -0.0000030589 -0.0013446505 Beginning displacement 11: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 nuclear repulsion energy = 13.4314695916 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0182916175 Minimum orthogonalization residual = 0.0337487135 Beginning iterations. Basis is 3-21G. 14138 integrals iter 1 energy = -39.9766851366 delta = 2.05369e-01 14163 integrals iter 2 energy = -39.9767017515 delta = 5.46311e-04 14157 integrals iter 3 energy = -39.9767028070 delta = 1.61184e-04 14163 integrals iter 4 energy = -39.9767028942 delta = 5.41388e-05 14138 integrals iter 5 energy = -39.9767028988 delta = 9.61342e-06 14163 integrals iter 6 energy = -39.9767028986 delta = 3.54509e-06 14163 integrals iter 7 energy = -39.9767028986 delta = 1.26360e-07 HOMO is 5 A = -0.541498 LUMO is 6 A = 0.294681 total scf energy = -39.9767028986 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0052630825 -0.0038266142 0.0003172329 2 H 0.0001582431 0.0029933564 0.0056864580 3 H 0.0002580962 0.0012163612 -0.0024239230 4 H -0.0044340575 -0.0035360471 0.0004200760 5 C -0.0012453643 0.0031529437 -0.0039998439 Beginning displacement 12: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 nuclear repulsion energy = 13.4290798383 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0176280469 Minimum orthogonalization residual = 0.0337684112 Beginning iterations. Basis is 3-21G. 14126 integrals iter 1 energy = -39.9766557094 delta = 2.05386e-01 14163 integrals iter 2 energy = -39.9766924854 delta = 9.03413e-04 14144 integrals iter 3 energy = -39.9766957894 delta = 2.84090e-04 14122 integrals iter 4 energy = -39.9766960872 delta = 1.09630e-04 14163 integrals iter 5 energy = -39.9766960918 delta = 1.19079e-05 14122 integrals iter 6 energy = -39.9766960920 delta = 2.95860e-06 14163 integrals iter 7 energy = -39.9766960921 delta = 2.25298e-07 HOMO is 5 A = -0.541365 LUMO is 6 A = 0.294624 total scf energy = -39.9766960921 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0029021434 -0.0016953402 -0.0004117011 2 H -0.0002746038 0.0050075154 0.0067269375 3 H 0.0003539306 0.0031524692 -0.0043125877 4 H -0.0039711367 -0.0025062831 0.0002109958 5 C 0.0009896665 -0.0039583612 -0.0022136444 Beginning displacement 13: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 nuclear repulsion energy = 13.4341267756 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0190188892 Minimum orthogonalization residual = 0.0337250353 Beginning iterations. Basis is 3-21G. 14130 integrals iter 1 energy = -39.9766865683 delta = 2.05433e-01 14163 integrals iter 2 energy = -39.9767179978 delta = 7.46941e-04 14150 integrals iter 3 energy = -39.9767203574 delta = 2.23364e-04 14130 integrals iter 4 energy = -39.9767205697 delta = 8.05973e-05 14163 integrals iter 5 energy = -39.9767205802 delta = 1.43090e-05 14133 integrals iter 6 energy = -39.9767205808 delta = 5.28428e-06 14163 integrals iter 7 energy = -39.9767205808 delta = 1.77679e-07 HOMO is 5 A = -0.541654 LUMO is 6 A = 0.294740 total scf energy = -39.9767205808 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0044508521 -0.0033607267 0.0001122220 2 H -0.0004853649 0.0029021304 0.0039887602 3 H 0.0000839946 0.0023314726 -0.0023966049 4 H -0.0056055927 -0.0038915783 0.0006858856 5 C 0.0015561109 0.0020187019 -0.0023902630 Beginning displacement 14: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 nuclear repulsion energy = 13.4199476852 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0151338440 Minimum orthogonalization residual = 0.0338488612 Beginning iterations. Basis is 3-21G. 14122 integrals iter 1 energy = -39.9766686861 delta = 2.05303e-01 14163 integrals iter 2 energy = -39.9766680871 delta = 5.32963e-04 14141 integrals iter 3 energy = -39.9766689098 delta = 1.40151e-04 14163 integrals iter 4 energy = -39.9766689878 delta = 3.66124e-05 14143 integrals iter 5 energy = -39.9766689978 delta = 1.67390e-05 14116 integrals iter 6 energy = -39.9766689984 delta = 4.29296e-06 14163 integrals iter 7 energy = -39.9766689981 delta = 1.81646e-07 HOMO is 5 A = -0.541232 LUMO is 6 A = 0.294427 total scf energy = -39.9766689981 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0035353482 -0.0026268758 0.0003309804 2 H -0.0001793942 0.0038993166 0.0056891139 3 H -0.0007271269 0.0027206766 -0.0039085743 4 H -0.0066064501 -0.0041525375 -0.0002209377 5 C 0.0039776231 0.0001594200 -0.0018905823 Beginning displacement 15: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 nuclear repulsion energy = 13.4445820677 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0218771537 Minimum orthogonalization residual = 0.0336341499 Beginning iterations. Basis is 3-21G. 14138 integrals iter 1 energy = -39.9767074348 delta = 2.05564e-01 14163 integrals iter 2 energy = -39.9767530964 delta = 9.38938e-04 14144 integrals iter 3 energy = -39.9767559711 delta = 2.58514e-04 14163 integrals iter 4 energy = -39.9767562559 delta = 6.63745e-05 14152 integrals iter 5 energy = -39.9767562958 delta = 3.46909e-05 14121 integrals iter 6 energy = -39.9767562986 delta = 7.60661e-06 14163 integrals iter 7 energy = -39.9767562972 delta = 2.18240e-07 HOMO is 5 A = -0.542381 LUMO is 6 A = 0.294971 total scf energy = -39.9767562972 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0048153227 -0.0029377476 0.0000517799 2 H -0.0003000357 0.0027349175 0.0043194585 3 H -0.0001766291 0.0026900540 -0.0040295815 4 H -0.0025604115 -0.0010140380 0.0001728600 5 C -0.0017782464 -0.0014731859 -0.0005145169 Beginning displacement 16: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 nuclear repulsion energy = 13.4149228619 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0137535029 Minimum orthogonalization residual = 0.0338918859 Beginning iterations. Basis is 3-21G. 14118 integrals iter 1 energy = -39.9766339497 delta = 2.05205e-01 14163 integrals iter 2 energy = -39.9766462354 delta = 8.90620e-04 14137 integrals iter 3 energy = -39.9766481457 delta = 2.25366e-04 14163 integrals iter 4 energy = -39.9766483560 delta = 5.29140e-05 14142 integrals iter 5 energy = -39.9766483764 delta = 2.62161e-05 14120 integrals iter 6 energy = -39.9766483771 delta = 6.22429e-06 14163 integrals iter 7 energy = -39.9766483769 delta = 2.63598e-07 HOMO is 5 A = -0.541023 LUMO is 6 A = 0.294312 total scf energy = -39.9766483769 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0076034363 -0.0051198592 -0.0002591238 2 H 0.0002060760 0.0031956844 0.0042102089 3 H 0.0002787058 0.0032396567 -0.0047096993 4 H -0.0038964319 -0.0028451680 -0.0001820561 5 C -0.0041917861 0.0015296860 0.0009406704 Beginning displacement 17: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 nuclear repulsion energy = 13.4191606796 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0149186222 Minimum orthogonalization residual = 0.0338541034 Beginning iterations. Basis is 3-21G. 14130 integrals iter 1 energy = -39.9766328570 delta = 2.05423e-01 14163 integrals iter 2 energy = -39.9766668566 delta = 7.56768e-04 14150 integrals iter 3 energy = -39.9766693226 delta = 2.24388e-04 14131 integrals iter 4 energy = -39.9766695459 delta = 8.16347e-05 14163 integrals iter 5 energy = -39.9766695556 delta = 1.39607e-05 14131 integrals iter 6 energy = -39.9766695562 delta = 5.28273e-06 14163 integrals iter 7 energy = -39.9766695563 delta = 1.76198e-07 HOMO is 5 A = -0.541789 LUMO is 6 A = 0.294405 total scf energy = -39.9766695563 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0039655264 -0.0028643995 0.0001557396 2 H -0.0001387299 0.0030616677 0.0046020430 3 H 0.0000216412 0.0051270176 -0.0070466520 4 H -0.0040162093 -0.0028175747 0.0003159192 5 C 0.0001677716 -0.0025067111 0.0019729502 Beginning displacement 18: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 nuclear repulsion energy = 13.4364021169 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0196359338 Minimum orthogonalization residual = 0.0337059623 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766731812 delta = 2.05512e-01 14163 integrals iter 2 energy = -39.9767129431 delta = 8.64612e-04 14156 integrals iter 3 energy = -39.9767157076 delta = 2.50130e-04 14163 integrals iter 4 energy = -39.9767159623 delta = 7.11659e-05 14149 integrals iter 5 energy = -39.9767159952 delta = 3.06366e-05 14163 integrals iter 6 energy = -39.9767159964 delta = 6.99971e-06 14163 integrals iter 7 energy = -39.9767159964 delta = 2.06028e-07 HOMO is 5 A = -0.540929 LUMO is 6 A = 0.294788 total scf energy = -39.9767159964 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0044852699 -0.0028132563 0.0006534135 2 H 0.0005457802 0.0045175314 0.0060595519 3 H 0.0000295824 0.0030705488 -0.0032243186 4 H -0.0022986244 -0.0016705160 0.0001401124 5 C -0.0027620081 -0.0031043078 -0.0036287593 The external rank is 6 Frequencies (cm-1; negative is imaginary): A 1 3211.48 2 3211.39 3 3211.31 4 3124.02 5 1742.41 6 1742.39 7 1531.00 8 1530.98 9 1530.95 THERMODYNAMIC ANALYSIS: Contributions to the nonelectronic enthalpy at 298.15 K: kJ/mol kcal/mol E0vib = 124.6265 29.7864 Evib(T) = 0.0433 0.0104 Erot(T) = 3.7185 0.8887 Etrans(T) = 3.7185 0.8887 PV(T) = 2.4790 0.5925 Total nonelectronic enthalpy: H_nonel(T) = 134.5857 32.1668 Contributions to the entropy at 298.15 K and 1.0 atm: J/(mol*K) cal/(mol*K) S_trans(T,P) = 143.3501 34.2615 S_rot(T) = 63.0020 15.0578 S_vib(T) = 0.1645 0.0393 S_el = 0.0000 0.0000 Total entropy: S_total(T,P) = 206.5166 49.3586 Various data used for thermodynamic analysis: Nonlinear molecule Principal moments of inertia (amu*angstrom^2): 3.19303, 3.19307, 3.19315 Point group: c1 Order of point group: 1 Rotational symmetry number: 1 Rotational temperatures (K): 7.5960, 7.5959, 7.5957 Electronic degeneracy: 1 Function Parameters: value_accuracy = 5.381993e-08 (1.000000e-07) gradient_accuracy = 5.381993e-06 (1.000000e-06) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: CH4 molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 H [ 7.6699025500 5.6293338150 6.7800000000] 2 H [ 6.7799488870 6.8879846520 7.6700000000] 3 H [ 6.7799488870 6.8879846520 5.8900000000] 4 H [ 5.8899714750 5.6293673980 6.7800000000] 5 C [ 6.7799488870 6.2586846520 6.7800000000] } ) Atomic Masses: 1.00783 1.00783 1.00783 1.00783 12.00000 Electronic basis: GaussianBasisSet: nbasis = 17 nshell = 11 nprim = 18 name = "3-21G" SCF Parameters: maxiter = 200 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 5 docc = [ 5 ] CPU Wall mpqc: 7.01 7.17 calc: 0.39 0.39 compute gradient: 0.14 0.15 nuc rep: -0.00 0.00 one electron gradient: 0.02 0.02 overlap gradient: 0.00 0.00 two electron gradient: 0.12 0.13 contribution: 0.11 0.11 start thread: 0.11 0.11 stop thread: -0.00 0.00 setup: 0.01 0.01 vector: 0.24 0.24 density: 0.00 0.00 evals: 0.01 0.01 extrap: 0.00 0.01 fock: 0.18 0.17 accum: -0.00 0.00 ao_gmat: 0.17 0.16 start thread: 0.17 0.16 stop thread: -0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.00 0.00 sum: -0.00 0.00 symm: -0.00 0.00 hessian: 6.52 6.68 compute gradient: 2.66 2.80 nuc rep: 0.00 0.00 one electron gradient: 0.34 0.38 overlap gradient: 0.09 0.10 two electron gradient: 2.23 2.33 contribution: 1.97 2.06 start thread: 1.96 2.05 stop thread: 0.00 0.00 setup: 0.26 0.27 vector: 3.82 3.81 density: 0.05 0.05 evals: 0.14 0.12 extrap: 0.14 0.14 fock: 2.76 2.76 accum: 0.00 0.00 ao_gmat: 2.62 2.63 start thread: 2.60 2.62 stop thread: 0.00 0.00 init pmax: 0.02 0.01 local data: 0.04 0.04 setup: 0.02 0.01 sum: 0.00 0.00 symm: 0.04 0.05 input: 0.09 0.09 End Time: Sat Apr 21 15:46:37 2012