MPQC: Massively Parallel Quantum Chemistry Version 2.3.1 Machine: i686-pc-linux-gnu User: heber@Atlas Start Time: Sat Apr 21 15:46:51 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 = BondFragment04 restart_file = BondFragment04.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 = 13.4353379490 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 = -39.7763906371 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 = -0.542943 LUMO is 6 A = 0.294773 total scf energy = -39.9767398341 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 H -0.0041558228 0.0029427492 -0.0000000000 2 H -0.0000011697 -0.0029423410 0.0041660107 3 H -0.0000011697 -0.0029423410 -0.0041660107 4 H 0.0041556030 0.0029444739 -0.0000000000 5 C 0.0000025591 -0.0000025412 0.0000000000 Value of the MolecularEnergy: -39.9767398341 Gradient of the MolecularEnergy: 1 -0.0041558228 2 0.0029427492 3 -0.0000000000 4 -0.0000011697 5 -0.0029423410 6 0.0041660107 7 -0.0000011697 8 -0.0029423410 9 -0.0041660107 10 0.0041556030 11 0.0029444739 12 -0.0000000000 13 0.0000025591 14 -0.0000025412 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 = 13.4353379490 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0193456822 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 = 1.28729e-07 14163 integrals iter 7 energy = -39.9767398341 delta = 4.06889e-07 HOMO is 5 A = -0.542943 LUMO is 6 A = 0.294773 total scf energy = -39.9767398341 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0041558233 0.0029427496 -0.0000000000 2 H -0.0000011697 -0.0029423413 0.0041660112 3 H -0.0000011697 -0.0029423413 -0.0041660112 4 H 0.0041556035 0.0029444742 -0.0000000000 5 C 0.0000025591 -0.0000025412 -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 = 13.4393590052 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0204353926 Minimum orthogonalization residual = 0.0336781380 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766937118 delta = 2.05427e-01 14163 integrals iter 2 energy = -39.9767194977 delta = 6.33268e-04 14150 integrals iter 3 energy = -39.9767213004 delta = 1.91476e-04 14131 integrals iter 4 energy = -39.9767214742 delta = 7.07395e-05 14163 integrals iter 5 energy = -39.9767214779 delta = 1.21306e-05 14140 integrals iter 6 energy = -39.9767214784 delta = 4.65354e-06 14163 integrals iter 7 energy = -39.9767214784 delta = 1.48446e-07 HOMO is 5 A = -0.541921 LUMO is 6 A = 0.294846 total scf energy = -39.9767214784 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0050332755 0.0034293877 -0.0001816425 2 H -0.0000878157 -0.0034854016 0.0051141920 3 H -0.0001612279 -0.0033663716 -0.0052360313 4 H 0.0007163785 0.0005505970 -0.0001051346 5 C 0.0045659404 0.0028717886 0.0004086164 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 = 13.4271663613 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0171094294 Minimum orthogonalization residual = 0.0337855813 Beginning iterations. Basis is 3-21G. 14126 integrals iter 1 energy = -39.9766463529 delta = 2.05321e-01 14163 integrals iter 2 energy = -39.9766921676 delta = 9.32954e-04 14140 integrals iter 3 energy = -39.9766958601 delta = 2.82364e-04 14117 integrals iter 4 energy = -39.9766962030 delta = 9.68521e-05 14163 integrals iter 5 energy = -39.9766962209 delta = 2.48356e-05 14132 integrals iter 6 energy = -39.9766962219 delta = 7.39324e-06 14163 integrals iter 7 energy = -39.9766962221 delta = 2.39999e-07 HOMO is 5 A = -0.541728 LUMO is 6 A = 0.294586 total scf energy = -39.9766962221 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0022757232 0.0022313458 -0.0003855220 2 H 0.0005727921 -0.0042616800 0.0055177246 3 H 0.0000368556 -0.0036133037 -0.0048477555 4 H 0.0048524205 0.0036313975 0.0001442207 5 C -0.0031863450 0.0020122404 -0.0004286678 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 = 13.4338890134 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0189566666 Minimum orthogonalization residual = 0.0337278956 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766937439 delta = 2.05442e-01 14163 integrals iter 2 energy = -39.9767144472 delta = 6.20833e-04 14151 integrals iter 3 energy = -39.9767160285 delta = 1.89225e-04 14133 integrals iter 4 energy = -39.9767161697 delta = 6.52830e-05 14163 integrals iter 5 energy = -39.9767161829 delta = 1.49721e-05 14133 integrals iter 6 energy = -39.9767161835 delta = 4.43673e-06 14163 integrals iter 7 energy = -39.9767161833 delta = 1.50699e-07 HOMO is 5 A = -0.541149 LUMO is 6 A = 0.294736 total scf energy = -39.9767161833 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0037190478 0.0028945013 -0.0002527696 2 H 0.0003486478 -0.0018746671 0.0031481956 3 H 0.0005711294 -0.0025347863 -0.0048116402 4 H 0.0058413491 0.0037416180 -0.0004761867 5 C -0.0030420784 -0.0022266657 0.0023924009 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 = 13.4570382569 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0252765165 Minimum orthogonalization residual = 0.0335259690 Beginning iterations. Basis is 3-21G. 14142 integrals iter 1 energy = -39.9767526479 delta = 2.05557e-01 14163 integrals iter 2 energy = -39.9767861282 delta = 8.24728e-04 14163 integrals iter 3 energy = -39.9767879903 delta = 2.19903e-04 14163 integrals iter 4 energy = -39.9767881779 delta = 5.29378e-05 14163 integrals iter 5 energy = -39.9767882003 delta = 2.73879e-05 14135 integrals iter 6 energy = -39.9767882014 delta = 5.95657e-06 14163 integrals iter 7 energy = -39.9767882010 delta = 1.92494e-07 HOMO is 5 A = -0.542965 LUMO is 6 A = 0.295242 total scf energy = -39.9767882010 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0012756783 0.0007145385 -0.0000881746 2 H -0.0001858870 -0.0027127896 0.0039483792 3 H -0.0001444975 -0.0024119761 -0.0037432778 4 H 0.0038162643 0.0027425471 -0.0001308683 5 C -0.0022102015 0.0016676801 0.0000139415 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 = 13.4377888310 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0200018732 Minimum orthogonalization residual = 0.0336924836 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766542295 delta = 2.05280e-01 14163 integrals iter 2 energy = -39.9767055366 delta = 9.57613e-04 14146 integrals iter 3 energy = -39.9767089917 delta = 2.75687e-04 14163 integrals iter 4 energy = -39.9767093105 delta = 8.10568e-05 14150 integrals iter 5 energy = -39.9767093505 delta = 3.30852e-05 14163 integrals iter 6 energy = -39.9767093518 delta = 7.83910e-06 14163 integrals iter 7 energy = -39.9767093518 delta = 2.28746e-07 HOMO is 5 A = -0.541401 LUMO is 6 A = 0.294810 total scf energy = -39.9767093518 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0042631825 0.0032606558 0.0004613242 2 H -0.0000479006 -0.0043508575 0.0066405872 3 H 0.0002899766 -0.0007208305 -0.0009233825 4 H 0.0042730177 0.0030932694 0.0001182079 5 C -0.0002519111 -0.0012822373 -0.0062967368 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 = 13.4405913331 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0207796987 Minimum orthogonalization residual = 0.0336692526 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9767109491 delta = 2.05419e-01 14163 integrals iter 2 energy = -39.9767379056 delta = 6.82821e-04 14155 integrals iter 3 energy = -39.9767399135 delta = 2.10984e-04 14134 integrals iter 4 energy = -39.9767401026 delta = 8.05588e-05 14163 integrals iter 5 energy = -39.9767401075 delta = 1.05971e-05 14137 integrals iter 6 energy = -39.9767401080 delta = 3.79260e-06 14163 integrals iter 7 energy = -39.9767401079 delta = 1.61826e-07 HOMO is 5 A = -0.541929 LUMO is 6 A = 0.294882 total scf energy = -39.9767401079 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0054272607 0.0037110638 -0.0005170682 2 H 0.0003174233 -0.0023126139 0.0036299563 3 H -0.0005672810 -0.0014181601 -0.0025004012 4 H 0.0044013151 0.0031659310 0.0003758509 5 C 0.0012758033 -0.0031462208 -0.0009883379 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 = 13.4169295541 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0143184433 Minimum orthogonalization residual = 0.0338747720 Beginning iterations. Basis is 3-21G. 14126 integrals iter 1 energy = -39.9766600986 delta = 2.05242e-01 14163 integrals iter 2 energy = -39.9766694283 delta = 6.86055e-04 14142 integrals iter 3 energy = -39.9766705235 delta = 1.61968e-04 14163 integrals iter 4 energy = -39.9766706481 delta = 3.68050e-05 14147 integrals iter 5 energy = -39.9766706597 delta = 1.70792e-05 14119 integrals iter 6 energy = -39.9766706602 delta = 4.79374e-06 14163 integrals iter 7 energy = -39.9766706601 delta = 1.55682e-07 HOMO is 5 A = -0.541948 LUMO is 6 A = 0.294363 total scf energy = -39.9766706601 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0047173243 0.0032439052 0.0001660121 2 H -0.0002848599 -0.0032221983 0.0055950282 3 H -0.0003061251 -0.0030673437 -0.0050190032 4 H 0.0051906114 0.0039977698 0.0001888169 5 C 0.0001176979 -0.0009521330 -0.0009308540 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 = 13.4394004976 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0204666228 Minimum orthogonalization residual = 0.0336797113 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9767181912 delta = 2.05547e-01 14163 integrals iter 2 energy = -39.9767363702 delta = 7.77533e-04 14159 integrals iter 3 energy = -39.9767377912 delta = 2.06987e-04 14163 integrals iter 4 energy = -39.9767379411 delta = 4.65616e-05 14158 integrals iter 5 energy = -39.9767379547 delta = 2.37017e-05 14163 integrals iter 6 energy = -39.9767379552 delta = 4.58062e-06 14163 integrals iter 7 energy = -39.9767379552 delta = 1.94071e-07 HOMO is 5 A = -0.541615 LUMO is 6 A = 0.294858 total scf energy = -39.9767379552 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0028378422 0.0017806486 0.0003297534 2 H 0.0004888877 -0.0031029660 0.0050359189 3 H 0.0001799215 -0.0032574392 -0.0042775244 4 H 0.0042582668 0.0023133873 0.0006398217 5 C -0.0020892337 0.0022663693 -0.0017279696 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 = 13.4464066150 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0223798663 Minimum orthogonalization residual = 0.0336188419 Beginning iterations. Basis is 3-21G. 14138 integrals iter 1 energy = -39.9767158868 delta = 2.05450e-01 14163 integrals iter 2 energy = -39.9767539976 delta = 8.28674e-04 14158 integrals iter 3 energy = -39.9767566719 delta = 2.58642e-04 14138 integrals iter 4 energy = -39.9767569081 delta = 9.18569e-05 14163 integrals iter 5 energy = -39.9767569197 delta = 1.58016e-05 14127 integrals iter 6 energy = -39.9767569203 delta = 4.93280e-06 14163 integrals iter 7 energy = -39.9767569202 delta = 1.84275e-07 HOMO is 5 A = -0.541698 LUMO is 6 A = 0.295011 total scf energy = -39.9767569202 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0042621855 0.0038733424 0.0002155879 2 H 0.0000628244 -0.0012748445 0.0024146252 3 H 0.0000653682 -0.0023783915 -0.0035553378 4 H 0.0038257488 0.0034714236 0.0002129235 5 C 0.0003082442 -0.0036915300 0.0007122011 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 = 13.4315163745 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0182906232 Minimum orthogonalization residual = 0.0337463062 Beginning iterations. Basis is 3-21G. 14130 integrals iter 1 energy = -39.9766710221 delta = 2.05303e-01 14163 integrals iter 2 energy = -39.9766956151 delta = 7.30009e-04 14146 integrals iter 3 energy = -39.9766974933 delta = 2.01777e-04 14163 integrals iter 4 energy = -39.9766976594 delta = 5.71651e-05 14141 integrals iter 5 energy = -39.9766976813 delta = 2.34103e-05 14117 integrals iter 6 energy = -39.9766976821 delta = 6.30929e-06 14163 integrals iter 7 energy = -39.9766976819 delta = 1.73688e-07 HOMO is 5 A = -0.541254 LUMO is 6 A = 0.294672 total scf energy = -39.9766976819 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0032736003 0.0024489955 0.0001805070 2 H 0.0000813856 -0.0023969292 0.0032106272 3 H 0.0001555772 -0.0025126146 -0.0030876909 4 H 0.0074687227 0.0052459432 0.0001092710 5 C -0.0044320853 -0.0027853949 -0.0004127143 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 = 13.4435328713 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0215856024 Minimum orthogonalization residual = 0.0336435656 Beginning iterations. Basis is 3-21G. 14138 integrals iter 1 energy = -39.9766871999 delta = 2.05482e-01 14163 integrals iter 2 energy = -39.9767434255 delta = 9.36862e-04 14147 integrals iter 3 energy = -39.9767470937 delta = 2.83614e-04 14124 integrals iter 4 energy = -39.9767474362 delta = 9.49884e-05 14163 integrals iter 5 energy = -39.9767474684 delta = 2.61327e-05 14137 integrals iter 6 energy = -39.9767474698 delta = 7.20339e-06 14163 integrals iter 7 energy = -39.9767474696 delta = 2.22365e-07 HOMO is 5 A = -0.541709 LUMO is 6 A = 0.294946 total scf energy = -39.9767474696 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0060088792 0.0036257242 0.0003918067 2 H -0.0005668675 -0.0016133652 0.0027939923 3 H -0.0000365465 -0.0022685794 -0.0034791979 4 H 0.0034498493 0.0022518153 -0.0001446848 5 C 0.0031624439 -0.0019955950 0.0004380838 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 = 13.4366667213 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0197163073 Minimum orthogonalization residual = 0.0337037789 Beginning iterations. Basis is 3-21G. 14138 integrals iter 1 energy = -39.9766987590 delta = 2.05355e-01 14163 integrals iter 2 energy = -39.9767230818 delta = 6.19739e-04 14150 integrals iter 3 energy = -39.9767246599 delta = 1.88213e-04 14136 integrals iter 4 energy = -39.9767248102 delta = 6.64316e-05 14163 integrals iter 5 energy = -39.9767248157 delta = 1.46359e-05 14136 integrals iter 6 energy = -39.9767248159 delta = 4.37150e-06 14163 integrals iter 7 energy = -39.9767248161 delta = 1.47423e-07 HOMO is 5 A = -0.541552 LUMO is 6 A = 0.294798 total scf energy = -39.9767248161 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0045973477 0.0029918143 0.0002529528 2 H -0.0003585073 -0.0040010522 0.0051638871 3 H -0.0005733909 -0.0033562742 -0.0035329599 4 H 0.0024410064 0.0021225600 0.0004665970 5 C 0.0030882395 0.0022429520 -0.0023504769 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 = 13.4137799917 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0134454412 Minimum orthogonalization residual = 0.0339014750 Beginning iterations. Basis is 3-21G. 14126 integrals iter 1 energy = -39.9766324316 delta = 2.05248e-01 14163 integrals iter 2 energy = -39.9766513832 delta = 8.11075e-04 14148 integrals iter 3 energy = -39.9766532251 delta = 2.15797e-04 14163 integrals iter 4 energy = -39.9766534053 delta = 5.36783e-05 14151 integrals iter 5 energy = -39.9766534277 delta = 2.68819e-05 14126 integrals iter 6 energy = -39.9766534281 delta = 6.04898e-06 14163 integrals iter 7 energy = -39.9766534283 delta = 2.11693e-07 HOMO is 5 A = -0.541764 LUMO is 6 A = 0.294289 total scf energy = -39.9766534283 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0069459436 0.0051103066 0.0000900761 2 H 0.0001836658 -0.0031714131 0.0043833405 3 H 0.0001413030 -0.0034705459 -0.0045862930 4 H 0.0044951734 0.0031456477 0.0001312097 5 C 0.0021258014 -0.0016139954 -0.0000183333 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 = 13.4330680360 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0187108381 Minimum orthogonalization residual = 0.0337334793 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766403556 delta = 2.05527e-01 14163 integrals iter 2 energy = -39.9766911441 delta = 9.60016e-04 14150 integrals iter 3 energy = -39.9766946135 delta = 2.79124e-04 14163 integrals iter 4 energy = -39.9766949335 delta = 7.96760e-05 14150 integrals iter 5 energy = -39.9766949754 delta = 3.45990e-05 14163 integrals iter 6 energy = -39.9766949768 delta = 7.86201e-06 14163 integrals iter 7 energy = -39.9766949768 delta = 2.27848e-07 HOMO is 5 A = -0.540862 LUMO is 6 A = 0.294706 total scf energy = -39.9766949768 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0040551871 0.0026332851 -0.0004582737 2 H 0.0000461348 -0.0014795089 0.0016366074 3 H -0.0002993683 -0.0050741627 -0.0072917722 4 H 0.0040408597 0.0027992348 -0.0001177269 5 C 0.0002675609 0.0011211517 0.0062311654 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 = 13.4301059567 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0179118844 Minimum orthogonalization residual = 0.0337602368 Beginning iterations. Basis is 3-21G. 14130 integrals iter 1 energy = -39.9766817719 delta = 2.05379e-01 14163 integrals iter 2 energy = -39.9767051336 delta = 6.79464e-04 14150 integrals iter 3 energy = -39.9767071440 delta = 2.10760e-04 14130 integrals iter 4 energy = -39.9767073343 delta = 8.13654e-05 14163 integrals iter 5 energy = -39.9767073387 delta = 1.05029e-05 14134 integrals iter 6 energy = -39.9767073390 delta = 3.67379e-06 14163 integrals iter 7 energy = -39.9767073391 delta = 1.71430e-07 HOMO is 5 A = -0.541512 LUMO is 6 A = 0.294651 total scf energy = -39.9767073391 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0028648526 0.0021594106 0.0005112799 2 H -0.0003204440 -0.0035693970 0.0046979231 3 H 0.0005726289 -0.0044469608 -0.0057956921 4 H 0.0039106320 0.0027241230 -0.0003736308 5 C -0.0012979644 0.0031328241 0.0009601199 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 = 13.4537145188 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0243789146 Minimum orthogonalization residual = 0.0335554907 Beginning iterations. Basis is 3-21G. 14142 integrals iter 1 energy = -39.9767609862 delta = 2.05557e-01 14163 integrals iter 2 energy = -39.9767844904 delta = 6.89275e-04 14159 integrals iter 3 energy = -39.9767855840 delta = 1.64569e-04 14163 integrals iter 4 energy = -39.9767857146 delta = 3.64227e-05 14156 integrals iter 5 energy = -39.9767857259 delta = 1.70978e-05 14123 integrals iter 6 energy = -39.9767857266 delta = 4.64796e-06 14163 integrals iter 7 energy = -39.9767857265 delta = 1.33724e-07 HOMO is 5 A = -0.542574 LUMO is 6 A = 0.295174 total scf energy = -39.9767857265 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0035908245 0.0026395812 -0.0001646681 2 H 0.0002805814 -0.0026543554 0.0027312815 3 H 0.0003041716 -0.0028168544 -0.0033102766 4 H 0.0031069116 0.0018851732 -0.0001866906 5 C -0.0001008401 0.0009464553 0.0009303537 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 = 13.4311611275 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0182133216 Minimum orthogonalization residual = 0.0337512336 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766922498 delta = 2.05255e-01 14163 integrals iter 2 energy = -39.9767106395 delta = 7.72461e-04 14159 integrals iter 3 energy = -39.9767120530 delta = 2.03010e-04 14163 integrals iter 4 energy = -39.9767121983 delta = 4.73912e-05 14159 integrals iter 5 energy = -39.9767122122 delta = 2.36278e-05 14125 integrals iter 6 energy = -39.9767122126 delta = 4.76129e-06 14163 integrals iter 7 energy = -39.9767122126 delta = 2.03975e-07 HOMO is 5 A = -0.541609 LUMO is 6 A = 0.294677 total scf energy = -39.9767122126 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0054479484 0.0040893678 -0.0003372316 2 H -0.0004850727 -0.0027743590 0.0032911791 3 H -0.0001808296 -0.0026302845 -0.0040581093 4 H 0.0040621420 0.0035816737 -0.0006405684 5 C 0.0020517087 -0.0022663980 0.0017447302 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 = 13.4242055242 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0163075479 Minimum orthogonalization residual = 0.0338115455 Beginning iterations. Basis is 3-21G. 14126 integrals iter 1 energy = -39.9766576634 delta = 2.05354e-01 14163 integrals iter 2 energy = -39.9766848415 delta = 8.22688e-04 14150 integrals iter 3 energy = -39.9766875005 delta = 2.56276e-04 14132 integrals iter 4 energy = -39.9766877388 delta = 9.32186e-05 14163 integrals iter 5 energy = -39.9766877476 delta = 1.47475e-05 14127 integrals iter 6 energy = -39.9766877481 delta = 4.95188e-06 14163 integrals iter 7 energy = -39.9766877482 delta = 2.20672e-07 HOMO is 5 A = -0.541617 LUMO is 6 A = 0.294522 total scf energy = -39.9766877482 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0040471859 0.0020173973 -0.0002139494 2 H -0.0000660421 -0.0045895363 0.0058732341 3 H -0.0000687222 -0.0035030471 -0.0047703231 4 H 0.0044886638 0.0024221924 -0.0002114268 5 C -0.0003067136 0.0036529936 -0.0006775348 The external rank is 6 Frequencies (cm-1; negative is imaginary): A 1 3211.54 2 3211.44 3 3211.34 4 3123.93 5 1742.43 6 1742.38 7 1531.01 8 1530.99 9 1530.97 THERMODYNAMIC ANALYSIS: Contributions to the nonelectronic enthalpy at 298.15 K: kJ/mol kcal/mol E0vib = 124.6273 29.7866 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) = 134.5865 32.1670 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 = 5.107893e-08 (1.000000e-07) gradient_accuracy = 5.107893e-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 [ 5.8899717120 6.8879339410 6.7800000000] 2 H [ 6.7799491240 5.6293166870 7.6700000000] 3 H [ 6.7799491240 5.6293166870 5.8900000000] 4 H [ 7.6699037380 6.8879661810 6.7800000000] 5 C [ 6.7799491240 6.2586166870 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 7.01 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: 0.02 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 6.52 compute gradient: 2.63 2.63 nuc rep: 0.00 0.00 one electron gradient: 0.33 0.34 overlap gradient: 0.09 0.09 two electron gradient: 2.20 2.20 contribution: 1.92 1.94 start thread: 1.92 1.93 stop thread: -0.00 0.00 setup: 0.28 0.26 vector: 3.82 3.83 density: 0.04 0.05 evals: 0.16 0.12 extrap: 0.10 0.14 fock: 2.83 2.78 accum: 0.00 0.00 ao_gmat: 2.65 2.65 start thread: 2.64 2.64 stop thread: 0.00 0.00 init pmax: 0.02 0.01 local data: 0.06 0.04 setup: 0.02 0.01 sum: 0.00 0.00 symm: 0.05 0.06 input: 0.10 0.10 End Time: Sat Apr 21 15:46:58 2012