MPQC: Massively Parallel Quantum Chemistry Version 2.1.0-alpha-gcc3 Machine: i686-pc-linux-gnu User: cljanss@aros.ca.sandia.gov Start Time: Sat Apr 6 13:35:17 2002 Using ProcMessageGrp for message passing (number of nodes = 1). Using PthreadThreadGrp for threading (number of threads = 2). Using ProcMemoryGrp for distributed shared memory. Total number of processors = 2 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv. IntCoorGen: generated 3 coordinates. Forming optimization coordinates: SymmMolecularCoor::form_variable_coordinates() expected 3 coordinates found 2 variable coordinates found 0 constant coordinates Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. CLSCF::init: total charge = 0 docc = [ 5 ] nbasis = 7 CLSCF::init: total charge = 0 docc = [ 5 ] nbasis = 7 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 Molecular formula H2O MPQC options: matrixkit = filename = h2ofrq_mp200sto3gc1frq restart_file = h2ofrq_mp200sto3gc1frq.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = no optimize = no write_pdb = no print_mole = yes print_timings = yes Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 840 Bytes Total memory used per node: 24200 Bytes Memory required for one pass: 24200 Bytes Minimum memory required: 8968 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 Using guess wavefunction as starting vector SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes Starting from core Hamiltonian guess nuclear repulsion energy = 9.1571164588 733 integrals iter 1 energy = -74.6468200575 delta = 7.47196e-01 733 integrals iter 2 energy = -74.9403205745 delta = 2.23216e-01 733 integrals iter 3 energy = -74.9595428818 delta = 6.69340e-02 733 integrals iter 4 energy = -74.9606520926 delta = 2.02576e-02 733 integrals iter 5 energy = -74.9607020706 delta = 4.09811e-03 733 integrals iter 6 energy = -74.9607024821 delta = 3.66040e-04 733 integrals iter 7 energy = -74.9607024827 delta = 1.47732e-05 HOMO is 5 A = -0.386942 LUMO is 6 A = 0.592900 total scf energy = -74.9607024827 nuclear repulsion energy = 9.1571164588 733 integrals iter 1 energy = -74.9607024827 delta = 7.72168e-01 733 integrals iter 2 energy = -74.9607024827 delta = 6.14966e-10 HOMO is 5 A = -0.386942 LUMO is 6 A = 0.592900 total scf energy = -74.9607024827 Memory used for integral intermediates: 31876 Bytes Memory used for integral storage: 15972802 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Largest first order coefficients (unique): 1 -0.05481866 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.03186323 4 A 4 A -> 6 A 6 A (+-+-) 3 -0.03140095 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03056878 3 A 3 A -> 6 A 6 A (+-+-) 5 -0.02802046 4 A 4 A -> 7 A 7 A (+-+-) 6 -0.02720709 2 A 2 A -> 6 A 6 A (+-+-) 7 -0.02397865 3 A 2 A -> 7 A 6 A (+-+-) 8 -0.02153057 4 A 2 A -> 6 A 6 A (+-+-) 9 -0.01973867 5 A 5 A -> 6 A 6 A (+-+-) 10 -0.01868584 4 A 3 A -> 7 A 6 A (+-+-) RHF energy [au]: -74.960702482710 MP2 correlation energy [au]: -0.035043444833 MP2 energy [au]: -74.995745927543 Value of the MolecularEnergy: -74.9957459275 The external rank is 6 Computing molecular hessian from 7 displacements: Starting at displacement: 0 Hessian options: displacement: 0.01 bohr gradient_accuracy: 1e-05 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. Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1571164588 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 733 integrals iter 1 energy = -74.9607024827 delta = 7.72168e-01 733 integrals iter 2 energy = -74.9607024827 delta = 3.09484e-11 HOMO is 5 A = -0.386942 LUMO is 6 A = 0.592900 total scf energy = -74.9607024827 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Begin third and fourth q.b.t. working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.05481866 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.03186323 4 A 4 A -> 6 A 6 A (+-+-) 3 -0.03140095 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03056878 3 A 3 A -> 6 A 6 A (+-+-) 5 -0.02802046 4 A 4 A -> 7 A 7 A (+-+-) 6 -0.02720709 2 A 2 A -> 6 A 6 A (+-+-) 7 -0.02397865 3 A 2 A -> 7 A 6 A (+-+-) 8 -0.02153057 4 A 2 A -> 6 A 6 A (+-+-) 9 -0.01973867 5 A 5 A -> 6 A 6 A (+-+-) 10 -0.01868584 4 A 3 A -> 7 A 6 A (+-+-) RHF energy [au]: -74.960702482710 MP2 correlation energy [au]: -0.035043444832 MP2 energy [au]: -74.995745927541 D1(MP2) = 0.00619445 S2 matrix 1-norm = 0.00705024 S2 matrix inf-norm = 0.00612560 S2 diagnostic = 0.00213415 Largest S2 values (unique determinants): 1 0.00612560 4 A -> 6 A 2 0.00267857 3 A -> 7 A 3 0.00092097 2 A -> 6 A 4 0.00000367 1 A -> 6 A 5 0.00000000 3 A -> 6 A 6 -0.00000000 4 A -> 7 A 7 -0.00000000 2 A -> 7 A 8 0.00000000 1 A -> 7 A 9 0.00000000 5 A -> 6 A 10 0.00000000 5 A -> 7 A D2(MP1) = 0.07895280 CPHF: iter = 1 rms(P) = 0.0027245993 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0001461834 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000006031 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 0.0000000000 -0.1043510724 2 H -0.0273216636 0.0000000000 0.0521755362 3 H 0.0273216636 0.0000000000 0.0521755362 Beginning displacement 1: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.90566 Minimum orthogonalization residual = 0.34745 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1192817707 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.90566 Minimum orthogonalization residual = 0.34745 733 integrals iter 1 energy = -74.9611572894 delta = 7.71653e-01 733 integrals iter 2 energy = -74.9611807976 delta = 1.99785e-03 733 integrals iter 3 energy = -74.9611825474 delta = 6.20428e-04 733 integrals iter 4 energy = -74.9611827322 delta = 2.62105e-04 733 integrals iter 5 energy = -74.9611827391 delta = 4.57135e-05 733 integrals iter 6 energy = -74.9611827392 delta = 6.27469e-06 733 integrals iter 7 energy = -74.9611827392 delta = 3.32927e-07 733 integrals iter 8 energy = -74.9611827392 delta = 7.82139e-08 733 integrals iter 9 energy = -74.9611827392 delta = 1.18953e-08 HOMO is 5 A = -0.386770 LUMO is 6 A = 0.589048 total scf energy = -74.9611827392 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Begin third and fourth q.b.t. working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.05517458 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.03237556 4 A 4 A -> 6 A 6 A (+-+-) 3 0.03182278 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03077436 3 A 3 A -> 6 A 6 A (+-+-) 5 -0.02818283 4 A 4 A -> 7 A 7 A (+-+-) 6 -0.02723993 2 A 2 A -> 6 A 6 A (+-+-) 7 -0.02400292 3 A 2 A -> 7 A 6 A (+-+-) 8 0.02161403 4 A 2 A -> 6 A 6 A (+-+-) 9 -0.01974926 5 A 5 A -> 6 A 6 A (+-+-) 10 0.01888006 4 A 3 A -> 7 A 6 A (+-+-) RHF energy [au]: -74.961182739191 MP2 correlation energy [au]: -0.035383937578 MP2 energy [au]: -74.996566676769 D1(MP2) = 0.00628207 S2 matrix 1-norm = 0.00717191 S2 matrix inf-norm = 0.00629111 S2 diagnostic = 0.00216132 Largest S2 values (unique determinants): 1 -0.00621807 4 A -> 6 A 2 0.00269175 3 A -> 7 A 3 0.00089070 2 A -> 6 A 4 0.00007304 4 A -> 7 A 5 0.00005960 3 A -> 6 A 6 -0.00002655 2 A -> 7 A 7 0.00000353 1 A -> 6 A 8 -0.00000013 1 A -> 7 A 9 -0.00000000 5 A -> 6 A 10 0.00000000 5 A -> 7 A D2(MP1) = 0.07962200 CPHF: iter = 1 rms(P) = 0.0027774979 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0001528227 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000006708 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000898 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000000023 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0063068666 -0.0000000000 -0.0985348426 2 H -0.0262676998 0.0000000000 0.0516601945 3 H 0.0199608332 -0.0000000000 0.0468746480 Beginning displacement 2: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.91085 Minimum orthogonalization residual = 0.34563 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1456463235 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.91085 Minimum orthogonalization residual = 0.34563 733 integrals iter 1 energy = -74.9613090322 delta = 7.72581e-01 733 integrals iter 2 energy = -74.9613184921 delta = 8.94455e-04 733 integrals iter 3 energy = -74.9613190725 delta = 2.45754e-04 733 integrals iter 4 energy = -74.9613191251 delta = 9.91454e-05 733 integrals iter 5 energy = -74.9613191279 delta = 3.38275e-05 733 integrals iter 6 energy = -74.9613191279 delta = 2.53705e-06 733 integrals iter 7 energy = -74.9613191279 delta = 1.94550e-07 733 integrals iter 8 energy = -74.9613191279 delta = 4.64511e-08 HOMO is 5 A = -0.387435 LUMO is 6 A = 0.592973 total scf energy = -74.9613191279 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Begin third and fourth q.b.t. working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.05512348 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.03213588 4 A 4 A -> 6 A 6 A (+-+-) 3 -0.03171022 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03044861 3 A 3 A -> 6 A 6 A (+-+-) 5 -0.02819908 4 A 4 A -> 7 A 7 A (+-+-) 6 -0.02721914 2 A 2 A -> 6 A 6 A (+-+-) 7 -0.02396050 3 A 2 A -> 7 A 6 A (+-+-) 8 -0.02147654 4 A 2 A -> 6 A 6 A (+-+-) 9 -0.01969381 5 A 5 A -> 6 A 6 A (+-+-) 10 -0.01873922 4 A 3 A -> 7 A 6 A (+-+-) RHF energy [au]: -74.961319127927 MP2 correlation energy [au]: -0.035238530842 MP2 energy [au]: -74.996557658768 D1(MP2) = 0.00619476 S2 matrix 1-norm = 0.00702054 S2 matrix inf-norm = 0.00614689 S2 diagnostic = 0.00213615 Largest S2 values (unique determinants): 1 0.00613300 4 A -> 6 A 2 0.00269373 3 A -> 7 A 3 0.00087242 2 A -> 6 A 4 -0.00001389 4 A -> 7 A 5 0.00001136 3 A -> 6 A 6 -0.00000500 2 A -> 7 A 7 0.00000376 1 A -> 6 A 8 -0.00000003 1 A -> 7 A 9 -0.00000000 5 A -> 6 A 10 -0.00000000 5 A -> 7 A D2(MP1) = 0.07937198 CPHF: iter = 1 rms(P) = 0.0027338199 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0001528826 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000005890 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000183 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000000004 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0011954051 0.0000000000 -0.1008020488 2 H -0.0274372450 0.0000000000 0.0508590490 3 H 0.0262418399 -0.0000000000 0.0499429998 Beginning displacement 3: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.90787 Minimum orthogonalization residual = 0.346217 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1353518961 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.90787 Minimum orthogonalization residual = 0.346217 733 integrals iter 1 energy = -74.9609498057 delta = 7.72494e-01 733 integrals iter 2 energy = -74.9609797467 delta = 1.60298e-03 733 integrals iter 3 energy = -74.9609813657 delta = 4.55474e-04 733 integrals iter 4 energy = -74.9609814981 delta = 1.77877e-04 733 integrals iter 5 energy = -74.9609815048 delta = 5.47602e-05 733 integrals iter 6 energy = -74.9609815048 delta = 1.20937e-06 733 integrals iter 7 energy = -74.9609815048 delta = 3.14216e-07 733 integrals iter 8 energy = -74.9609815048 delta = 3.04387e-08 HOMO is 5 A = -0.386903 LUMO is 6 A = 0.590659 total scf energy = -74.9609815048 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Begin third and fourth q.b.t. working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.05500299 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.03220184 4 A 4 A -> 6 A 6 A (+-+-) 3 0.03161612 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03070809 3 A 3 A -> 6 A 6 A (+-+-) 5 -0.02810495 4 A 4 A -> 7 A 7 A (+-+-) 6 -0.02721089 2 A 2 A -> 6 A 6 A (+-+-) 7 -0.02395266 3 A 2 A -> 7 A 6 A (+-+-) 8 0.02154554 4 A 2 A -> 6 A 6 A (+-+-) 9 -0.01973399 5 A 5 A -> 6 A 6 A (+-+-) 10 0.01875048 4 A 3 A -> 7 A 6 A (+-+-) RHF energy [au]: -74.960981504825 MP2 correlation energy [au]: -0.035250976424 MP2 energy [au]: -74.996232481249 D1(MP2) = 0.00624325 S2 matrix 1-norm = 0.00718752 S2 matrix inf-norm = 0.00630887 S2 diagnostic = 0.00214942 Largest S2 values (unique determinants): 1 -0.00617649 4 A -> 6 A 2 0.00268553 3 A -> 7 A 3 0.00089836 2 A -> 6 A 4 -0.00013238 4 A -> 7 A 5 -0.00010907 3 A -> 6 A 6 0.00004862 2 A -> 7 A 7 0.00000360 1 A -> 6 A 8 0.00000025 1 A -> 7 A 9 -0.00000000 5 A -> 6 A 10 0.00000000 5 A -> 7 A D2(MP1) = 0.07955804 CPHF: iter = 1 rms(P) = 0.0027547515 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0001506120 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000008169 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000001341 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000000042 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0116077003 -0.0000000000 -0.1008981930 2 H -0.0192111020 0.0000000000 0.0460406481 3 H 0.0308188023 0.0000000000 0.0548575449 Beginning displacement 4: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.91516 Minimum orthogonalization residual = 0.342216 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1953923585 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.91516 Minimum orthogonalization residual = 0.342216 733 integrals iter 1 energy = -74.9600436846 delta = 7.73185e-01 733 integrals iter 2 energy = -74.9600934789 delta = 3.15252e-03 733 integrals iter 3 energy = -74.9600978373 delta = 1.02987e-03 733 integrals iter 4 energy = -74.9600983327 delta = 4.40505e-04 733 integrals iter 5 energy = -74.9600983488 delta = 6.91694e-05 733 integrals iter 6 energy = -74.9600983491 delta = 9.29433e-06 733 integrals iter 7 energy = -74.9600983491 delta = 2.30189e-07 733 integrals iter 8 energy = -74.9600983491 delta = 7.06485e-08 733 integrals iter 9 energy = -74.9600983491 delta = 1.02722e-08 HOMO is 5 A = -0.387129 LUMO is 6 A = 0.596674 total scf energy = -74.9600983491 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Begin third and fourth q.b.t. working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.05443507 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.03137781 4 A 4 A -> 6 A 6 A (+-+-) 3 -0.03094768 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03039188 3 A 3 A -> 6 A 6 A (+-+-) 5 -0.02784208 4 A 4 A -> 7 A 7 A (+-+-) 6 -0.02716229 2 A 2 A -> 6 A 6 A (+-+-) 7 -0.02392613 3 A 2 A -> 7 A 6 A (+-+-) 8 -0.02142711 4 A 2 A -> 6 A 6 A (+-+-) 9 -0.01972372 5 A 5 A -> 6 A 6 A (+-+-) 10 -0.01845887 4 A 3 A -> 7 A 6 A (+-+-) RHF energy [au]: -74.960098349127 MP2 correlation energy [au]: -0.034706822664 MP2 energy [au]: -74.994805171791 D1(MP2) = 0.00610832 S2 matrix 1-norm = 0.00704759 S2 matrix inf-norm = 0.00610399 S2 diagnostic = 0.00210740 Largest S2 values (unique determinants): 1 0.00603349 4 A -> 6 A 2 0.00266399 3 A -> 7 A 3 0.00094978 2 A -> 6 A 4 0.00007050 4 A -> 7 A 5 -0.00006050 3 A -> 6 A 6 0.00002724 2 A -> 7 A 7 0.00000381 1 A -> 6 A 8 0.00000014 1 A -> 7 A 9 -0.00000000 5 A -> 6 A 10 0.00000000 5 A -> 7 A D2(MP1) = 0.07845047 CPHF: iter = 1 rms(P) = 0.0026727682 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0001398540 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000006774 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000865 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000000022 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0065986125 0.0000000000 -0.1103644451 2 H -0.0283815680 -0.0000000000 0.0526793479 3 H 0.0349801805 0.0000000000 0.0576850971 Beginning displacement 5: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.90992 Minimum orthogonalization residual = 0.344173 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1683344701 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.90992 Minimum orthogonalization residual = 0.344173 733 integrals iter 1 energy = -74.9600379439 delta = 7.71752e-01 733 integrals iter 2 energy = -74.9600476871 delta = 9.04870e-04 733 integrals iter 3 energy = -74.9600482689 delta = 2.45352e-04 733 integrals iter 4 energy = -74.9600483202 delta = 9.75308e-05 733 integrals iter 5 energy = -74.9600483230 delta = 3.35876e-05 733 integrals iter 6 energy = -74.9600483230 delta = 2.51925e-06 733 integrals iter 7 energy = -74.9600483230 delta = 2.00262e-07 732 integrals iter 8 energy = -74.9600483231 delta = 4.52742e-08 HOMO is 5 A = -0.386437 LUMO is 6 A = 0.592764 total scf energy = -74.9600483231 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Begin third and fourth q.b.t. working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.05451771 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.03159761 4 A 4 A -> 6 A 6 A (+-+-) 3 0.03109356 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03069199 3 A 3 A -> 6 A 6 A (+-+-) 5 -0.02784050 4 A 4 A -> 7 A 7 A (+-+-) 6 -0.02719522 2 A 2 A -> 6 A 6 A (+-+-) 7 -0.02399692 3 A 2 A -> 7 A 6 A (+-+-) 8 0.02158364 4 A 2 A -> 6 A 6 A (+-+-) 9 -0.01978501 5 A 5 A -> 6 A 6 A (+-+-) 10 0.01863092 4 A 3 A -> 7 A 6 A (+-+-) RHF energy [au]: -74.960048323065 MP2 correlation energy [au]: -0.034852987774 MP2 energy [au]: -74.994901310839 D1(MP2) = 0.00619547 S2 matrix 1-norm = 0.00710315 S2 matrix inf-norm = 0.00613226 S2 diagnostic = 0.00213269 Largest S2 values (unique determinants): 1 -0.00611918 4 A -> 6 A 2 0.00266454 3 A -> 7 A 3 0.00096918 2 A -> 6 A 4 -0.00001308 4 A -> 7 A 5 -0.00001121 3 A -> 6 A 6 0.00000510 2 A -> 7 A 7 0.00000358 1 A -> 6 A 8 0.00000003 1 A -> 7 A 9 -0.00000000 5 A -> 6 A 10 -0.00000000 5 A -> 7 A D2(MP1) = 0.07854525 CPHF: iter = 1 rms(P) = 0.0027162117 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0001396492 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000006221 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000185 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000000004 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0012265739 -0.0000000000 -0.1078367781 2 H -0.0271913887 -0.0000000000 0.0534577721 3 H 0.0284179626 0.0000000000 0.0543790060 Beginning displacement 6: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.91298 Minimum orthogonalization residual = 0.343196 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1794144756 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.91298 Minimum orthogonalization residual = 0.343196 733 integrals iter 1 energy = -74.9602230670 delta = 7.71869e-01 733 integrals iter 2 energy = -74.9602533433 delta = 1.60962e-03 733 integrals iter 3 energy = -74.9602549552 delta = 4.53679e-04 733 integrals iter 4 energy = -74.9602550854 delta = 1.76744e-04 733 integrals iter 5 energy = -74.9602550918 delta = 5.39092e-05 733 integrals iter 6 energy = -74.9602550918 delta = 1.35415e-06 733 integrals iter 7 energy = -74.9602550918 delta = 2.33443e-07 733 integrals iter 8 energy = -74.9602550918 delta = 3.05434e-08 HOMO is 5 A = -0.386997 LUMO is 6 A = 0.594818 total scf energy = -74.9602550918 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Begin third and fourth q.b.t. working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.05453540 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.03159883 4 A 4 A -> 6 A 6 A (+-+-) 3 -0.03107390 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03052350 3 A 3 A -> 6 A 6 A (+-+-) 5 -0.02788166 4 A 4 A -> 7 A 7 A (+-+-) 6 -0.02716588 2 A 2 A -> 6 A 6 A (+-+-) 7 -0.02391460 3 A 2 A -> 7 A 6 A (+-+-) 8 -0.02145435 4 A 2 A -> 6 A 6 A (+-+-) 9 -0.01972940 5 A 5 A -> 6 A 6 A (+-+-) 10 -0.01850941 4 A 3 A -> 7 A 6 A (+-+-) RHF energy [au]: -74.960255091839 MP2 correlation energy [au]: -0.034840087300 MP2 energy [au]: -74.995095179139 D1(MP2) = 0.00614808 S2 matrix 1-norm = 0.00712818 S2 matrix inf-norm = 0.00620295 S2 diagnostic = 0.00211951 Largest S2 values (unique determinants): 1 0.00607392 4 A -> 6 A 2 0.00266730 3 A -> 7 A 3 0.00094071 2 A -> 6 A 4 -0.00012904 4 A -> 7 A 5 0.00010982 3 A -> 6 A 6 -0.00004941 2 A -> 7 A 7 0.00000373 1 A -> 6 A 8 -0.00000026 1 A -> 7 A 9 -0.00000000 5 A -> 6 A 10 0.00000000 5 A -> 7 A D2(MP1) = 0.07883536 CPHF: iter = 1 rms(P) = 0.0026955223 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0001421431 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000008155 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000001330 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000000040 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0119306297 0.0000000000 -0.1081096154 2 H -0.0357772511 -0.0000000000 0.0585759594 3 H 0.0238466213 -0.0000000000 0.0495336560 The external rank is 6 Frequencies (cm-1; negative is imaginary): A 1 4683.85 2 4345.91 3 1819.07 THERMODYNAMIC ANALYSIS: Contributions to the nonelectronic enthalpy at 298.15 K: kJ/mol kcal/mol E0vib = 64.8904 15.5092 Evib(T) = 0.0034 0.0008 Erot(T) = 3.7185 0.8887 Etrans(T) = 3.7185 0.8887 PV(T) = 2.4790 0.5925 Total nonelectronic enthalpy: H_nonel(T) = 74.8096 17.8799 Contributions to the entropy at 298.15 K and 1.0 atm: J/(mol*K) cal/(mol*K) S_trans(T,P) = 144.8020 34.6085 S_rot(T) = 49.3405 11.7927 S_vib(T) = 0.0125 0.0030 S_el = 0.0000 0.0000 Total entropy: S_total(T,P) = 194.1550 46.4042 Various data used for thermodynamic analysis: Nonlinear molecule Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837 Point group: c1 Order of point group: 1 Rotational symmetry number: 1 Rotational temperatures (K): 44.1373, 19.5780, 13.5622 Electronic degeneracy: 1 MBPT2: Function Parameters: value_accuracy = 7.516419e-07 (1.000000e-06) gradient_accuracy = 0.000000e+00 (1.000000e-06) hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed) Molecular Coordinates: IntMolecularCoor Parameters: update_bmat = no scale_bonds = 1 scale_bends = 1 scale_tors = 1 scale_outs = 1 symmetry_tolerance = 1.000000e-05 simple_tolerance = 1.000000e-03 coordinate_tolerance = 1.000000e-07 have_fixed_values = 0 max_update_steps = 100 max_update_disp = 0.500000 have_fixed_values = 0 Molecular formula: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 0.0000000000 0.3693729440] 2 H [ 0.7839758990 0.0000000000 -0.1846864720] 3 H [ -0.7839758990 0.0000000000 -0.1846864720] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.96000 1 2 O-H STRE s2 0.96000 1 3 O-H Bends: BEND b1 109.50000 2 1 3 H-O-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 7 nshell = 4 nprim = 12 name = "STO-3G" Reference Wavefunction: Function Parameters: value_accuracy = 7.516419e-09 (1.000000e-08) gradient_accuracy = 0.000000e+00 (1.000000e-06) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 0.0000000000 0.3693729440] 2 H [ 0.7839758990 0.0000000000 -0.1846864720] 3 H [ -0.7839758990 0.0000000000 -0.1846864720] } ) Atomic Masses: 15.99491 1.00783 1.00783 GaussianBasisSet: nbasis = 7 nshell = 4 nprim = 12 name = "STO-3G" SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0 ndocc = 5 docc = [ 5 ] The following keywords in "h2ofrq_mp200sto3gc1frq.in" were ignored: mpqc:mole:reference:guess_wavefunction:multiplicity mpqc:mole:reference:multiplicity CPU Wall mpqc: 0.80 0.87 calc: 0.04 0.05 mp2-mem: 0.04 0.05 mp2 passes: 0.01 0.01 3. q.t.: 0.00 0.00 4. q.t.: 0.00 0.00 compute ecorr: 0.00 0.00 divide (ia|jb)'s: 0.00 0.00 erep+1.qt+2.qt: 0.01 0.01 vector: 0.03 0.04 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.01 0.00 accum: 0.00 0.00 ao_gmat: 0.00 0.00 start thread: 0.00 0.00 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: 0.01 0.00 vector: 0.01 0.02 density: 0.00 0.00 evals: 0.01 0.00 extrap: 0.00 0.00 fock: 0.00 0.01 accum: 0.00 0.00 ao_gmat: 0.00 0.01 start thread: 0.00 0.00 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: 0.62 0.67 mp2-mem: 0.61 0.66 Laj: 0.04 0.05 make_gmat for Laj: 0.02 0.03 gmat: 0.02 0.03 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.02 0.01 make_gmat for Wkj: 0.00 0.00 gmat: 0.00 0.00 cphf: 0.03 0.03 gmat: 0.02 0.01 hcore contrib.: 0.04 0.03 mp2 passes: 0.08 0.11 1. q.b.t.: 0.00 0.00 2. q.b.t.: 0.00 0.00 3. q.t.: 0.00 0.00 3.qbt+4.qbt+non-sep contrib.: 0.03 0.06 4. q.t.: 0.00 0.00 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.00 0.00 Waj and Laj: 0.00 0.00 compute ecorr: 0.00 0.00 divide (ia|jb)'s: 0.00 0.00 erep+1.qt+2.qt: 0.05 0.05 overlap contrib.: 0.00 0.01 sep 2PDM contrib.: 0.01 0.05 vector: 0.16 0.17 density: 0.01 0.01 evals: 0.01 0.01 extrap: 0.01 0.02 fock: 0.04 0.05 accum: 0.00 0.00 ao_gmat: 0.02 0.04 start thread: 0.02 0.03 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: 0.02 0.01 input: 0.13 0.13 End Time: Sat Apr 6 13:35:18 2002