MPQC: Massively Parallel Quantum Chemistry Version 2.3.1 Machine: i686-pc-linux-gnu User: heber@Atlas Start Time: Sat Apr 21 15:47:05 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 = BondFragment06 restart_file = BondFragment06.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 = 13.4351339093 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.01929 Minimum orthogonalization residual = 0.0337166 Beginning iterations. Basis is 3-21G. 14142 integrals iter 1 energy = -39.7763808687 delta = 1.97161e-01 14163 integrals iter 2 energy = -39.9543165850 delta = 6.50960e-02 14118 integrals iter 3 energy = -39.9740419017 delta = 2.35294e-02 14163 integrals iter 4 energy = -39.9766943539 delta = 4.61466e-03 14142 integrals iter 5 energy = -39.9767379195 delta = 1.46119e-03 14163 integrals iter 6 energy = -39.9767391880 delta = 2.30999e-04 14163 integrals iter 7 energy = -39.9767391933 delta = 1.67155e-05 14112 integrals iter 8 energy = -39.9767391941 delta = 1.76495e-06 14163 integrals iter 9 energy = -39.9767391934 delta = 9.76678e-08 HOMO is 5 A = -0.542925 LUMO is 6 A = 0.294768 total scf energy = -39.9767391934 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 H -0.0000016307 0.0029443434 -0.0041658316 2 H -0.0000016307 0.0029443434 0.0041658316 3 H 0.0041893005 -0.0029737362 -0.0000000000 4 H -0.0041536141 -0.0029461076 -0.0000000000 5 C -0.0000324249 0.0000311570 -0.0000000000 Value of the MolecularEnergy: -39.9767391934 Gradient of the MolecularEnergy: 1 -0.0000016307 2 0.0029443434 3 -0.0041658316 4 -0.0000016307 5 0.0029443434 6 0.0041658316 7 0.0041893005 8 -0.0029737362 9 -0.0000000000 10 -0.0041536141 11 -0.0029461076 12 -0.0000000000 13 -0.0000324249 14 0.0000311570 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 = 13.4351339093 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0192898766 Minimum orthogonalization residual = 0.0337165503 Beginning iterations. Basis is 3-21G. 14142 integrals iter 1 energy = -39.9767355158 delta = 2.05397e-01 14163 integrals iter 2 energy = -39.9767391932 delta = 1.86232e-06 14163 integrals iter 3 energy = -39.9767391933 delta = 8.54118e-07 14163 integrals iter 4 energy = -39.9767391934 delta = 2.56964e-07 14163 integrals iter 5 energy = -39.9767391934 delta = 2.19283e-07 14163 integrals iter 6 energy = -39.9767391934 delta = 1.28687e-07 14163 integrals iter 7 energy = -39.9767391934 delta = 4.06740e-07 HOMO is 5 A = -0.542925 LUMO is 6 A = 0.294768 total scf energy = -39.9767391934 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0000016307 0.0029443437 -0.0041658321 2 H -0.0000016307 0.0029443437 0.0041658321 3 H 0.0041893010 -0.0029737366 -0.0000000000 4 H -0.0041536146 -0.0029461079 0.0000000000 5 C -0.0000324249 0.0000311570 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 = 13.4484172484 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0229228942 Minimum orthogonalization residual = 0.0336012774 Beginning iterations. Basis is 3-21G. 14138 integrals iter 1 energy = -39.9767595989 delta = 2.05487e-01 14163 integrals iter 2 energy = -39.9767680632 delta = 4.23146e-04 14157 integrals iter 3 energy = -39.9767685454 delta = 1.07629e-04 14163 integrals iter 4 energy = -39.9767685980 delta = 2.48458e-05 14155 integrals iter 5 energy = -39.9767686039 delta = 1.27934e-05 14136 integrals iter 6 energy = -39.9767686042 delta = 3.25373e-06 HOMO is 5 A = -0.542554 LUMO is 6 A = 0.295056 total scf energy = -39.9767686042 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0001435662 0.0033269285 -0.0037693669 2 H -0.0002383760 0.0018991628 0.0018577648 3 H 0.0036494996 -0.0029085044 -0.0001414283 4 H -0.0040474964 -0.0031217940 0.0002423461 5 C 0.0004928067 0.0008042072 0.0018106843 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 = 13.4417383053 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0210822128 Minimum orthogonalization residual = 0.0336576306 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766706844 delta = 2.05361e-01 14163 integrals iter 2 energy = -39.9767208508 delta = 8.60663e-04 14157 integrals iter 3 energy = -39.9767241999 delta = 2.59835e-04 14136 integrals iter 4 energy = -39.9767245157 delta = 9.63252e-05 14163 integrals iter 5 energy = -39.9767245282 delta = 1.68501e-05 14142 integrals iter 6 energy = -39.9767245292 delta = 6.59661e-06 14163 integrals iter 7 energy = -39.9767245292 delta = 2.03807e-07 HOMO is 5 A = -0.541465 LUMO is 6 A = 0.294896 total scf energy = -39.9767245292 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0000013085 0.0016343550 -0.0020687305 2 H 0.0000755031 0.0034992119 0.0050179157 3 H 0.0063860676 -0.0046823099 0.0001960033 4 H -0.0016764076 -0.0014020098 0.0001179345 5 C -0.0047864716 0.0009507528 -0.0032631230 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 = 13.4239794946 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0162535240 Minimum orthogonalization residual = 0.0338132844 Beginning iterations. Basis is 3-21G. 14126 integrals iter 1 energy = -39.9766468185 delta = 2.05284e-01 14163 integrals iter 2 energy = -39.9766891636 delta = 9.81993e-04 14143 integrals iter 3 energy = -39.9766926847 delta = 2.88576e-04 14163 integrals iter 4 energy = -39.9766930053 delta = 8.75199e-05 14145 integrals iter 5 energy = -39.9766930413 delta = 3.21558e-05 14163 integrals iter 6 energy = -39.9766930424 delta = 7.33859e-06 14163 integrals iter 7 energy = -39.9766930424 delta = 2.61578e-07 HOMO is 5 A = -0.541603 LUMO is 6 A = 0.294519 total scf energy = -39.9766930424 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0001989959 0.0035400107 -0.0049606709 2 H -0.0001875269 0.0033976649 0.0037337945 3 H 0.0051261278 -0.0034519367 -0.0005106292 4 H -0.0048469388 -0.0029814401 -0.0005198130 5 C 0.0001073338 -0.0005042988 0.0022573185 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 = 13.4225176383 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0158374269 Minimum orthogonalization residual = 0.0338263467 Beginning iterations. Basis is 3-21G. 14126 integrals iter 1 energy = -39.9766431664 delta = 2.05388e-01 14163 integrals iter 2 energy = -39.9766688294 delta = 7.83198e-04 14151 integrals iter 3 energy = -39.9766712449 delta = 2.40638e-04 14128 integrals iter 4 energy = -39.9766714542 delta = 9.01359e-05 14163 integrals iter 5 energy = -39.9766714610 delta = 1.19687e-05 14117 integrals iter 6 energy = -39.9766714608 delta = 1.78038e-06 14163 integrals iter 7 energy = -39.9766714612 delta = 2.02131e-07 HOMO is 5 A = -0.540790 LUMO is 6 A = 0.294481 total scf energy = -39.9766714612 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0002805478 0.0042225167 -0.0048498745 2 H -0.0002974489 0.0049450319 0.0066241055 3 H 0.0030616159 -0.0022129591 0.0003655840 4 H -0.0041000206 -0.0025434584 0.0003817285 5 C 0.0016164014 -0.0044111311 -0.0025215434 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 = 13.4307316612 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0180886142 Minimum orthogonalization residual = 0.0337552706 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766808132 delta = 2.05453e-01 14163 integrals iter 2 energy = -39.9767134147 delta = 8.17766e-04 14158 integrals iter 3 energy = -39.9767159470 delta = 2.53012e-04 14135 integrals iter 4 energy = -39.9767161704 delta = 8.60503e-05 14163 integrals iter 5 energy = -39.9767161880 delta = 1.80910e-05 14131 integrals iter 6 energy = -39.9767161887 delta = 4.98261e-06 14163 integrals iter 7 energy = -39.9767161885 delta = 1.86742e-07 HOMO is 5 A = -0.541889 LUMO is 6 A = 0.294669 total scf energy = -39.9767161885 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0002766137 0.0038208379 -0.0052492280 2 H 0.0005168272 0.0029486343 0.0036802421 3 H 0.0041560178 -0.0034317294 0.0002289940 4 H -0.0036463067 -0.0032411050 -0.0005641760 5 C -0.0007499246 -0.0000966378 0.0019041679 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 = 13.4368610577 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0197489360 Minimum orthogonalization residual = 0.0337005383 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766459063 delta = 2.05443e-01 14163 integrals iter 2 energy = -39.9767026523 delta = 9.44650e-04 14149 integrals iter 3 energy = -39.9767066014 delta = 2.92149e-04 14126 integrals iter 4 energy = -39.9767069727 delta = 1.09097e-04 14163 integrals iter 5 energy = -39.9767069869 delta = 1.74616e-05 14138 integrals iter 6 energy = -39.9767069878 delta = 6.47715e-06 14163 integrals iter 7 energy = -39.9767069879 delta = 2.21906e-07 HOMO is 5 A = -0.541109 LUMO is 6 A = 0.294790 total scf energy = -39.9767069879 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0003095408 0.0009934223 -0.0013889668 2 H -0.0002505311 0.0035803242 0.0051690282 3 H 0.0029166362 -0.0026680618 0.0000919146 4 H -0.0064632459 -0.0047824994 0.0000271217 5 C 0.0041066816 0.0028768147 -0.0038990976 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 = 13.4480282659 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0228177217 Minimum orthogonalization residual = 0.0336038884 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766908738 delta = 2.05479e-01 14163 integrals iter 2 energy = -39.9767560948 delta = 1.01524e-03 14150 integrals iter 3 energy = -39.9767605261 delta = 3.09407e-04 14123 integrals iter 4 energy = -39.9767609343 delta = 1.07948e-04 14163 integrals iter 5 energy = -39.9767609654 delta = 2.57476e-05 14137 integrals iter 6 energy = -39.9767609671 delta = 7.69202e-06 14163 integrals iter 7 energy = -39.9767609667 delta = 2.41945e-07 HOMO is 5 A = -0.542186 LUMO is 6 A = 0.295044 total scf energy = -39.9767609667 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0000284251 0.0033066850 -0.0050615014 2 H -0.0003675537 0.0033687727 0.0044744886 3 H 0.0020254222 -0.0017424649 -0.0005002040 4 H -0.0025575775 -0.0018428334 -0.0001644689 5 C 0.0009281340 -0.0030901593 0.0012516857 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 = 13.4266938511 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0169894210 Minimum orthogonalization residual = 0.0337898420 Beginning iterations. Basis is 3-21G. 14130 integrals iter 1 energy = -39.9766744508 delta = 2.05261e-01 14163 integrals iter 2 energy = -39.9766964367 delta = 8.08846e-04 14154 integrals iter 3 energy = -39.9766982938 delta = 2.19474e-04 14163 integrals iter 4 energy = -39.9766984710 delta = 5.52184e-05 14145 integrals iter 5 energy = -39.9766984932 delta = 2.73636e-05 14115 integrals iter 6 energy = -39.9766984935 delta = 5.88067e-06 14163 integrals iter 7 energy = -39.9766984938 delta = 2.10085e-07 HOMO is 5 A = -0.542026 LUMO is 6 A = 0.294578 total scf energy = -39.9766984938 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0007710821 0.0029967494 -0.0038988651 2 H 0.0003289622 0.0043114324 0.0056528539 3 H 0.0048425959 -0.0031583766 -0.0002750562 4 H -0.0034654401 -0.0029595000 0.0001720271 5 C -0.0024772000 -0.0011903051 -0.0016509597 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 = 13.4525950985 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0240672795 Minimum orthogonalization residual = 0.0335654780 Beginning iterations. Basis is 3-21G. 14142 integrals iter 1 energy = -39.9767512306 delta = 2.05572e-01 14163 integrals iter 2 energy = -39.9767747020 delta = 7.64111e-04 14163 integrals iter 3 energy = -39.9767759764 delta = 1.93206e-04 14163 integrals iter 4 energy = -39.9767761289 delta = 4.22922e-05 14163 integrals iter 5 energy = -39.9767761404 delta = 2.08566e-05 14124 integrals iter 6 energy = -39.9767761407 delta = 4.53628e-06 14163 integrals iter 7 energy = -39.9767761408 delta = 1.88368e-07 HOMO is 5 A = -0.542104 LUMO is 6 A = 0.295148 total scf energy = -39.9767761408 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0000864407 0.0025845556 -0.0031401385 2 H 0.0004039173 0.0035569479 0.0045576276 3 H 0.0027103312 -0.0012551285 0.0002660659 4 H -0.0031846112 -0.0018104241 -0.0002199277 5 C 0.0001568034 -0.0030759508 -0.0014636273 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 = 13.4218761481 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0156639705 Minimum orthogonalization residual = 0.0338316475 Beginning iterations. Basis is 3-21G. 14126 integrals iter 1 energy = -39.9766726584 delta = 2.05199e-01 14163 integrals iter 2 energy = -39.9766841083 delta = 8.39917e-04 14149 integrals iter 3 energy = -39.9766854415 delta = 1.99005e-04 14163 integrals iter 4 energy = -39.9766856114 delta = 4.24095e-05 14148 integrals iter 5 energy = -39.9766856196 delta = 1.74545e-05 14163 integrals iter 6 energy = -39.9766856197 delta = 4.10074e-06 14163 integrals iter 7 energy = -39.9766856197 delta = 2.25276e-07 HOMO is 5 A = -0.541767 LUMO is 6 A = 0.294471 total scf energy = -39.9766856197 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0001473019 0.0025634160 -0.0045599175 2 H 0.0002381405 0.0039574359 0.0064359236 3 H 0.0047284324 -0.0030389689 0.0001408964 4 H -0.0042594552 -0.0027705616 -0.0002428295 5 C -0.0005598158 -0.0007113215 -0.0017740730 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 = 13.4287588509 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0175325849 Minimum orthogonalization residual = 0.0337703227 Beginning iterations. Basis is 3-21G. 14126 integrals iter 1 energy = -39.9766382361 delta = 2.05445e-01 14163 integrals iter 2 energy = -39.9766811317 delta = 8.63805e-04 14149 integrals iter 3 energy = -39.9766844806 delta = 2.61145e-04 14130 integrals iter 4 energy = -39.9766847922 delta = 9.38837e-05 14163 integrals iter 5 energy = -39.9766848100 delta = 1.86382e-05 14142 integrals iter 6 energy = -39.9766848112 delta = 6.77920e-06 14163 integrals iter 7 energy = -39.9766848111 delta = 2.11063e-07 HOMO is 5 A = -0.541250 LUMO is 6 A = 0.294611 total scf energy = -39.9766848111 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0000082537 0.0042204198 -0.0062192227 2 H -0.0000770845 0.0023840113 0.0033079008 3 H 0.0019314515 -0.0012224465 -0.0001884489 4 H -0.0065770024 -0.0044432684 -0.0001234750 5 C 0.0047308891 -0.0009387162 0.0032232458 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 = 13.4461706392 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0223231505 Minimum orthogonalization residual = 0.0336206679 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9767093868 delta = 2.05517e-01 14163 integrals iter 2 energy = -39.9767586160 delta = 9.84142e-04 14150 integrals iter 3 energy = -39.9767621317 delta = 2.90356e-04 14163 integrals iter 4 energy = -39.9767624499 delta = 8.54883e-05 14150 integrals iter 5 energy = -39.9767624865 delta = 3.31526e-05 14163 integrals iter 6 energy = -39.9767624877 delta = 7.09099e-06 14163 integrals iter 7 energy = -39.9767624877 delta = 2.40906e-07 HOMO is 5 A = -0.542383 LUMO is 6 A = 0.295008 total scf energy = -39.9767624877 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0001929856 0.0023407498 -0.0033589080 2 H 0.0001852432 0.0024912080 0.0046042281 3 H 0.0032509826 -0.0024948360 0.0005089588 4 H -0.0034644435 -0.0029134418 0.0005187972 5 C -0.0001647678 0.0005763200 -0.0022730761 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 = 13.4477546280 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0227395935 Minimum orthogonalization residual = 0.0336072974 Beginning iterations. Basis is 3-21G. 14142 integrals iter 1 energy = -39.9767068794 delta = 2.05415e-01 14163 integrals iter 2 energy = -39.9767470596 delta = 7.88330e-04 14163 integrals iter 3 energy = -39.9767494819 delta = 2.41312e-04 14139 integrals iter 4 energy = -39.9767496987 delta = 8.99437e-05 14163 integrals iter 5 energy = -39.9767496976 delta = 1.07995e-05 14136 integrals iter 6 energy = -39.9767496978 delta = 2.69742e-06 14163 integrals iter 7 energy = -39.9767496978 delta = 1.75285e-07 HOMO is 5 A = -0.541628 LUMO is 6 A = 0.295037 total scf energy = -39.9767496978 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0002730532 0.0016700695 -0.0034794972 2 H 0.0002841465 0.0008882559 0.0016191766 3 H 0.0052984363 -0.0037229941 -0.0003737127 4 H -0.0042139263 -0.0033551143 -0.0003857454 5 C -0.0016417097 0.0045197830 0.0026197786 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 = 13.4394779045 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0204806000 Minimum orthogonalization residual = 0.0336793349 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9767081115 delta = 2.05349e-01 14163 integrals iter 2 energy = -39.9767409469 delta = 8.14584e-04 14155 integrals iter 3 energy = -39.9767434859 delta = 2.51183e-04 14135 integrals iter 4 energy = -39.9767437110 delta = 8.78111e-05 14163 integrals iter 5 energy = -39.9767437159 delta = 1.70830e-05 14131 integrals iter 6 energy = -39.9767437162 delta = 4.97393e-06 14163 integrals iter 7 energy = -39.9767437164 delta = 1.89777e-07 HOMO is 5 A = -0.541935 LUMO is 6 A = 0.294862 total scf energy = -39.9767437164 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0002730415 0.0020562199 -0.0030682303 2 H -0.0005228710 0.0029384097 0.0046519275 3 H 0.0042207680 -0.0025157947 -0.0002299373 4 H -0.0046647197 -0.0026531871 0.0005662644 5 C 0.0006937813 0.0001743522 -0.0019200242 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 = 13.4335836510 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0188521943 Minimum orthogonalization residual = 0.0337289518 Beginning iterations. Basis is 3-21G. 14130 integrals iter 1 energy = -39.9766389180 delta = 2.05365e-01 14163 integrals iter 2 energy = -39.9766922070 delta = 9.40755e-04 14146 integrals iter 3 energy = -39.9766961552 delta = 2.90708e-04 14124 integrals iter 4 energy = -39.9766965283 delta = 1.10725e-04 14163 integrals iter 5 energy = -39.9766965388 delta = 1.60807e-05 14135 integrals iter 6 energy = -39.9766965397 delta = 6.19962e-06 14163 integrals iter 7 energy = -39.9766965397 delta = 2.29745e-07 HOMO is 5 A = -0.541085 LUMO is 6 A = 0.294718 total scf energy = -39.9766965397 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0003195261 0.0048376553 -0.0068569365 2 H 0.0002444575 0.0023023602 0.0031597503 3 H 0.0054622882 -0.0032706311 -0.0000919024 4 H -0.0017665027 -0.0010589554 -0.0000220873 5 C -0.0042597690 -0.0028104290 0.0038111759 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 = 13.4223007123 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0157806901 Minimum orthogonalization residual = 0.0338272350 Beginning iterations. Basis is 3-21G. 14126 integrals iter 1 energy = -39.9766171790 delta = 2.05327e-01 14163 integrals iter 2 energy = -39.9766753822 delta = 1.01257e-03 14143 integrals iter 3 energy = -39.9766797951 delta = 3.06834e-04 14119 integrals iter 4 energy = -39.9766802140 delta = 1.09458e-04 14163 integrals iter 5 energy = -39.9766802319 delta = 2.38293e-05 14133 integrals iter 6 energy = -39.9766802329 delta = 7.74655e-06 14163 integrals iter 7 energy = -39.9766802333 delta = 2.53688e-07 HOMO is 5 A = -0.541654 LUMO is 6 A = 0.294477 total scf energy = -39.9766802333 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0000243310 0.0025734704 -0.0032617569 2 H 0.0003623310 0.0025229867 0.0038583172 3 H 0.0063111756 -0.0041733581 0.0005097237 4 H -0.0057250910 -0.0040362555 0.0001682870 5 C -0.0009727467 0.0031131564 -0.0012745709 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 = 13.4435005320 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0215864615 Minimum orthogonalization residual = 0.0336439181 Beginning iterations. Basis is 3-21G. 14138 integrals iter 1 energy = -39.9767199601 delta = 2.05540e-01 14163 integrals iter 2 energy = -39.9767490871 delta = 8.14669e-04 14160 integrals iter 3 energy = -39.9767509519 delta = 2.22402e-04 14163 integrals iter 4 energy = -39.9767511318 delta = 5.41466e-05 14160 integrals iter 5 energy = -39.9767511536 delta = 2.74736e-05 14127 integrals iter 6 energy = -39.9767511542 delta = 5.69441e-06 14163 integrals iter 7 energy = -39.9767511543 delta = 1.92437e-07 HOMO is 5 A = -0.541748 LUMO is 6 A = 0.294948 total scf energy = -39.9767511543 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0007750349 0.0028967409 -0.0044408582 2 H -0.0003244313 0.0015616957 0.0026508107 3 H 0.0035348646 -0.0027841249 0.0002730043 4 H -0.0048390423 -0.0029259529 -0.0001725133 5 C 0.0024036440 0.0012516411 0.0016895565 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 = 13.4176621666 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0145132184 Minimum orthogonalization residual = 0.0338687057 Beginning iterations. Basis is 3-21G. 14126 integrals iter 1 energy = -39.9766557191 delta = 2.05229e-01 14163 integrals iter 2 energy = -39.9766648799 delta = 7.55305e-04 14147 integrals iter 3 energy = -39.9766661444 delta = 1.88735e-04 14163 integrals iter 4 energy = -39.9766662892 delta = 4.27483e-05 14149 integrals iter 5 energy = -39.9766663010 delta = 2.06973e-05 14127 integrals iter 6 energy = -39.9766663016 delta = 4.73524e-06 14163 integrals iter 7 energy = -39.9766663013 delta = 2.24992e-07 HOMO is 5 A = -0.541324 LUMO is 6 A = 0.294378 total scf energy = -39.9766663013 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0000829115 0.0032991756 -0.0051907857 2 H -0.0004030588 0.0023304283 0.0037675946 3 H 0.0056332369 -0.0046784418 -0.0002698212 4 H -0.0051053142 -0.0040739169 0.0002205318 5 C -0.0002077753 0.0031227548 0.0014724804 The external rank is 6 Frequencies (cm-1; negative is imaginary): A 1 3211.40 2 3211.30 3 3210.89 4 3123.74 5 1742.44 6 1742.41 7 1531.09 8 1531.03 9 1530.97 THERMODYNAMIC ANALYSIS: Contributions to the nonelectronic enthalpy at 298.15 K: kJ/mol kcal/mol E0vib = 124.6226 29.7855 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) = 134.5818 32.1658 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) = 63.0024 15.0579 S_vib(T) = 0.1645 0.0393 S_el = 0.0000 0.0000 Total entropy: S_total(T,P) = 206.5169 49.3587 Various data used for thermodynamic analysis: Nonlinear molecule Principal moments of inertia (amu*angstrom^2): 3.19308, 3.19317, 3.19329 Point group: c1 Order of point group: 1 Rotational symmetry number: 1 Rotational temperatures (K): 7.5959, 7.5956, 7.5954 Electronic degeneracy: 1 Function Parameters: value_accuracy = 3.758880e-08 (1.000000e-07) gradient_accuracy = 3.758880e-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 [ 6.7799205740 6.8880626260 5.8900000000] 2 H [ 6.7799205740 6.8880626260 7.6700000000] 3 H [ 7.6699205740 5.6293626260 6.7800000000] 4 H [ 5.8899659600 5.6294131320 6.7800000000] 5 C [ 6.7799205740 6.2587626260 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: 6.99 7.06 calc: 0.38 0.38 compute gradient: 0.14 0.14 nuc rep: -0.00 0.00 one electron gradient: 0.02 0.02 overlap gradient: 0.00 0.00 two electron gradient: 0.12 0.12 contribution: 0.10 0.10 start thread: 0.10 0.10 stop thread: 0.00 0.00 setup: 0.02 0.01 vector: 0.24 0.24 density: 0.00 0.00 evals: 0.01 0.01 extrap: 0.01 0.01 fock: 0.16 0.17 accum: 0.00 0.00 ao_gmat: 0.16 0.16 start thread: 0.16 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: 6.51 6.57 compute gradient: 2.66 2.69 nuc rep: 0.00 0.00 one electron gradient: 0.35 0.35 overlap gradient: 0.09 0.09 two electron gradient: 2.22 2.26 contribution: 1.97 2.00 start thread: 1.96 1.99 stop thread: 0.00 0.00 setup: 0.25 0.26 vector: 3.80 3.82 density: 0.04 0.05 evals: 0.14 0.12 extrap: 0.13 0.14 fock: 2.77 2.76 accum: -0.00 0.00 ao_gmat: 2.60 2.63 start thread: 2.58 2.62 stop thread: -0.00 0.00 init pmax: 0.01 0.01 local data: 0.04 0.04 setup: 0.02 0.01 sum: -0.00 0.00 symm: 0.07 0.06 input: 0.10 0.10 End Time: Sat Apr 21 15:47:12 2012