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 13:35:50 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/6-31gS.kv. Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. CLSCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 4 0 2 1 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 docc = [ 3 0 1 1 ] nbasis = 7 CLSCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1571164588 565 integrals iter 1 energy = -74.6468200575 delta = 7.47315e-01 565 integrals iter 2 energy = -74.9403205745 delta = 2.28186e-01 565 integrals iter 3 energy = -74.9595588694 delta = 6.73664e-02 565 integrals iter 4 energy = -74.9606496999 delta = 1.99313e-02 565 integrals iter 5 energy = -74.9607021286 delta = 4.63824e-03 565 integrals iter 6 energy = -74.9607024815 delta = 3.51696e-04 565 integrals iter 7 energy = -74.9607024827 delta = 2.28520e-05 HOMO is 1 B2 = -0.386942 LUMO is 4 A1 = 0.592900 total scf energy = -74.9607024827 Projecting the guess density. The number of electrons in the guess density = 10 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65234 Minimum orthogonalization residual = 0.0224451 The number of electrons in the projected density = 9.95775 docc = [ 3 0 1 1 ] nbasis = 19 Molecular formula H2O MPQC options: matrixkit = filename = h2omp2_mp201631gsc2vopt restart_file = h2omp2_mp201631gsc2vopt.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = no optimize = yes 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: 9624 Bytes Total memory used per node: 158952 Bytes Memory required for one pass: 158952 Bytes Minimum memory required: 56808 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 19 8 6 nocc nvir nfzc nfzv 5 14 0 1 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 236328 bytes integral cache = 31760632 bytes nuclear repulsion energy = 9.1571164588 19108 integrals iter 1 energy = -75.8312052141 delta = 2.13006e-01 19108 integrals iter 2 energy = -75.9878207300 delta = 5.78322e-02 19108 integrals iter 3 energy = -76.0050760043 delta = 1.50303e-02 19108 integrals iter 4 energy = -76.0095370808 delta = 6.94368e-03 19108 integrals iter 5 energy = -76.0098496950 delta = 2.33236e-03 19108 integrals iter 6 energy = -76.0098614083 delta = 5.22468e-04 19108 integrals iter 7 energy = -76.0098615983 delta = 5.73966e-05 19108 integrals iter 8 energy = -76.0098616150 delta = 1.91130e-05 19108 integrals iter 9 energy = -76.0098616160 delta = 4.72657e-06 19108 integrals iter 10 energy = -76.0098616161 delta = 1.30723e-06 19108 integrals iter 11 energy = -76.0098616161 delta = 1.40231e-07 19108 integrals iter 12 energy = -76.0098616161 delta = 2.86889e-08 HOMO is 1 B2 = -0.495585 LUMO is 4 A1 = 0.210597 total scf energy = -76.0098616161 Memory used for integral intermediates: 823288 Bytes Memory used for integral storage: 15518504 Bytes Size of global distributed array: 72200 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 5.6% complete working on shell pair ( 1 1), 11.1% complete working on shell pair ( 2 1), 16.7% complete working on shell pair ( 3 0), 22.2% complete working on shell pair ( 3 2), 27.8% complete working on shell pair ( 4 0), 33.3% complete working on shell pair ( 4 2), 38.9% complete working on shell pair ( 4 4), 44.4% complete working on shell pair ( 5 1), 50.0% complete working on shell pair ( 5 3), 55.6% complete working on shell pair ( 5 5), 61.1% complete working on shell pair ( 6 1), 66.7% complete working on shell pair ( 6 3), 72.2% complete working on shell pair ( 6 5), 77.8% complete working on shell pair ( 7 0), 83.3% complete working on shell pair ( 7 2), 88.9% complete working on shell pair ( 7 4), 94.4% complete working on shell pair ( 7 6), 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), 5.6% complete working on shell pair ( 1 1), 11.1% complete working on shell pair ( 2 1), 16.7% complete working on shell pair ( 3 0), 22.2% complete working on shell pair ( 3 2), 27.8% complete working on shell pair ( 4 0), 33.3% complete working on shell pair ( 4 2), 38.9% complete working on shell pair ( 4 4), 44.4% complete working on shell pair ( 5 1), 50.0% complete working on shell pair ( 5 3), 55.6% complete working on shell pair ( 5 5), 61.1% complete working on shell pair ( 6 1), 66.7% complete working on shell pair ( 6 3), 72.2% complete working on shell pair ( 6 5), 77.8% complete working on shell pair ( 7 0), 83.3% complete working on shell pair ( 7 2), 88.9% complete working on shell pair ( 7 4), 94.4% complete working on shell pair ( 7 6), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.04780278 1 B2 1 B2 -> 2 B2 2 B2 (+-+-) 2 -0.03776445 3 A1 3 A1 -> 6 A1 6 A1 (+-+-) 3 -0.03250484 1 B1 1 B1 -> 2 B1 2 B1 (+-+-) 4 -0.03197563 1 B2 3 A1 -> 2 B2 6 A1 (+-+-) 5 -0.02778214 1 B2 3 A1 -> 2 B2 6 A1 (++++) 6 -0.02666217 1 B2 1 B1 -> 2 B2 4 B1 (+-+-) 7 -0.02637247 1 B1 1 B1 -> 4 B1 4 B1 (+-+-) 8 -0.02546470 1 B2 1 B1 -> 2 B2 2 B1 (+-+-) 9 -0.02386922 3 A1 1 B1 -> 6 A1 4 B1 (+-+-) 10 -0.02362178 1 B1 1 B1 -> 3 B1 3 B1 (+-+-) RHF energy [au]: -76.009861616070 MP2 correlation energy [au]: -0.177865694208 MP2 energy [au]: -76.187727310278 D1(MP2) = 0.00732951 S2 matrix 1-norm = 0.00821116 S2 matrix inf-norm = 0.01478163 S2 diagnostic = 0.00403111 Largest S2 values (unique determinants): 1 0.00563216 1 B2 -> 2 B2 2 -0.00497285 1 B1 -> 4 B1 3 0.00490779 3 A1 -> 4 A1 4 0.00441182 1 B1 -> 2 B1 5 0.00370659 2 A1 -> 6 A1 6 -0.00320696 2 A1 -> 4 A1 7 0.00311233 3 A1 -> 5 A1 8 -0.00273241 1 B1 -> 5 B1 9 0.00238128 3 A1 -> 7 A1 10 0.00234405 2 A1 -> 5 A1 D2(MP1) = 0.10514472 CPHF: iter = 1 rms(P) = 0.0058206267 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0017504013 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0001805395 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000212517 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000047833 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000004893 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000287 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000020 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 -0.0000000000 -0.0188899486 2 H 0.0006325368 -0.0000000000 0.0094449743 3 H -0.0006325368 0.0000000000 0.0094449743 Max Gradient : 0.0188899486 0.0001000000 no Max Displacement : 0.0319761614 0.0001000000 no Gradient*Displace: 0.0009287367 0.0001000000 no taking step of size 0.057555 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 -0.0000000000 0.3862940011] 2 H [ 0.7744828018 0.0000000000 -0.1931470006] 3 H [ -0.7744828018 -0.0000000000 -0.1931470006] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.64613 Minimum orthogonalization residual = 0.0226745 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 9624 Bytes Total memory used per node: 158952 Bytes Memory required for one pass: 158952 Bytes Minimum memory required: 56808 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 19 8 6 nocc nvir nfzc nfzv 5 14 0 1 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 236328 bytes integral cache = 31760632 bytes nuclear repulsion energy = 9.0951325487 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.64613 Minimum orthogonalization residual = 0.0226745 19108 integrals iter 1 energy = -76.0092872862 delta = 2.09318e-01 19108 integrals iter 2 energy = -76.0098229203 delta = 3.70857e-03 19108 integrals iter 3 energy = -76.0098603491 delta = 8.98042e-04 19108 integrals iter 4 energy = -76.0098674138 delta = 3.05288e-04 19108 integrals iter 5 energy = -76.0098688707 delta = 1.58386e-04 19108 integrals iter 6 energy = -76.0098690440 delta = 7.42451e-05 19108 integrals iter 7 energy = -76.0098690451 delta = 5.42513e-06 19108 integrals iter 8 energy = -76.0098690451 delta = 9.42075e-07 19108 integrals iter 9 energy = -76.0098690451 delta = 1.28534e-07 19108 integrals iter 10 energy = -76.0098690451 delta = 4.48113e-08 19108 integrals iter 11 energy = -76.0098690451 delta = 1.00939e-08 HOMO is 1 B2 = -0.496427 LUMO is 4 A1 = 0.208766 total scf energy = -76.0098690451 Memory used for integral intermediates: 823288 Bytes Memory used for integral storage: 15518504 Bytes Size of global distributed array: 72200 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 5.6% complete working on shell pair ( 1 1), 11.1% complete working on shell pair ( 2 1), 16.7% complete working on shell pair ( 3 0), 22.2% complete working on shell pair ( 3 2), 27.8% complete working on shell pair ( 4 0), 33.3% complete working on shell pair ( 4 2), 38.9% complete working on shell pair ( 4 4), 44.4% complete working on shell pair ( 5 1), 50.0% complete working on shell pair ( 5 3), 55.6% complete working on shell pair ( 5 5), 61.1% complete working on shell pair ( 6 1), 66.7% complete working on shell pair ( 6 3), 72.2% complete working on shell pair ( 6 5), 77.8% complete working on shell pair ( 7 0), 83.3% complete working on shell pair ( 7 2), 88.9% complete working on shell pair ( 7 4), 94.4% complete working on shell pair ( 7 6), 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), 5.6% complete working on shell pair ( 1 1), 11.1% complete working on shell pair ( 2 1), 16.7% complete working on shell pair ( 3 0), 22.2% complete working on shell pair ( 3 2), 27.8% complete working on shell pair ( 4 0), 33.3% complete working on shell pair ( 4 2), 38.9% complete working on shell pair ( 4 4), 44.4% complete working on shell pair ( 5 1), 50.0% complete working on shell pair ( 5 3), 55.6% complete working on shell pair ( 5 5), 61.1% complete working on shell pair ( 6 1), 66.7% complete working on shell pair ( 6 3), 72.2% complete working on shell pair ( 6 5), 77.8% complete working on shell pair ( 7 0), 83.3% complete working on shell pair ( 7 2), 88.9% complete working on shell pair ( 7 4), 94.4% complete working on shell pair ( 7 6), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.04778766 1 B2 1 B2 -> 2 B2 2 B2 (+-+-) 2 -0.03560767 3 A1 3 A1 -> 6 A1 6 A1 (+-+-) 3 -0.03380249 1 B1 1 B1 -> 2 B1 2 B1 (+-+-) 4 -0.03071157 1 B2 3 A1 -> 2 B2 6 A1 (+-+-) 5 -0.02701010 1 B2 3 A1 -> 2 B2 6 A1 (++++) 6 -0.02672424 1 B2 1 B1 -> 2 B2 4 B1 (+-+-) 7 -0.02642902 1 B1 1 B1 -> 4 B1 4 B1 (+-+-) 8 -0.02579317 1 B2 1 B1 -> 2 B2 2 B1 (+-+-) 9 -0.02390098 1 B1 1 B1 -> 3 B1 3 B1 (+-+-) 10 -0.02339936 3 A1 1 B1 -> 6 A1 4 B1 (+-+-) RHF energy [au]: -76.009869045141 MP2 correlation energy [au]: -0.178484001108 MP2 energy [au]: -76.188353046249 D1(MP2) = 0.00749363 S2 matrix 1-norm = 0.00817411 S2 matrix inf-norm = 0.01483856 S2 diagnostic = 0.00410110 Largest S2 values (unique determinants): 1 0.00570061 1 B2 -> 2 B2 2 -0.00517758 1 B1 -> 4 B1 3 0.00514660 3 A1 -> 4 A1 4 0.00440083 1 B1 -> 2 B1 5 -0.00353593 2 A1 -> 6 A1 6 0.00328545 3 A1 -> 5 A1 7 0.00293317 2 A1 -> 4 A1 8 -0.00282363 1 B1 -> 5 B1 9 -0.00278576 2 A1 -> 5 A1 10 0.00247779 3 A1 -> 7 A1 D2(MP1) = 0.10618567 CPHF: iter = 1 rms(P) = 0.0057974390 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0018162733 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0001910994 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000237071 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000051504 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000005397 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000322 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000023 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 -0.0000000000 -0.0045806513 2 H 0.0026762715 -0.0000000000 0.0022903257 3 H -0.0026762715 0.0000000000 0.0022903257 Max Gradient : 0.0045806513 0.0001000000 no Max Displacement : 0.0241133934 0.0001000000 no Gradient*Displace: 0.0002592132 0.0001000000 no taking step of size 0.040833 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 -0.0000000000 0.3963173061] 2 H [ 0.7617225426 0.0000000000 -0.1981586531] 3 H [ -0.7617225426 -0.0000000000 -0.1981586531] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65676 Minimum orthogonalization residual = 0.0226163 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 9624 Bytes Total memory used per node: 158952 Bytes Memory required for one pass: 158952 Bytes Minimum memory required: 56808 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 19 8 6 nocc nvir nfzc nfzv 5 14 0 1 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 236328 bytes integral cache = 31760632 bytes nuclear repulsion energy = 9.1100043170 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65676 Minimum orthogonalization residual = 0.0226163 19108 integrals iter 1 energy = -76.0097469860 delta = 2.09666e-01 19108 integrals iter 2 energy = -76.0099814554 delta = 2.04085e-03 19108 integrals iter 3 energy = -76.0099930552 delta = 4.85014e-04 19108 integrals iter 4 energy = -76.0099940701 delta = 1.24429e-04 19108 integrals iter 5 energy = -76.0099943130 delta = 5.28995e-05 19108 integrals iter 6 energy = -76.0099943782 delta = 4.62797e-05 19108 integrals iter 7 energy = -76.0099943784 delta = 2.33004e-06 19108 integrals iter 8 energy = -76.0099943784 delta = 2.67949e-07 19108 integrals iter 9 energy = -76.0099943784 delta = 2.64948e-08 HOMO is 1 B2 = -0.497484 LUMO is 4 A1 = 0.208726 total scf energy = -76.0099943784 Memory used for integral intermediates: 823288 Bytes Memory used for integral storage: 15518504 Bytes Size of global distributed array: 72200 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 5.6% complete working on shell pair ( 1 1), 11.1% complete working on shell pair ( 2 1), 16.7% complete working on shell pair ( 3 0), 22.2% complete working on shell pair ( 3 2), 27.8% complete working on shell pair ( 4 0), 33.3% complete working on shell pair ( 4 2), 38.9% complete working on shell pair ( 4 4), 44.4% complete working on shell pair ( 5 1), 50.0% complete working on shell pair ( 5 3), 55.6% complete working on shell pair ( 5 5), 61.1% complete working on shell pair ( 6 1), 66.7% complete working on shell pair ( 6 3), 72.2% complete working on shell pair ( 6 5), 77.8% complete working on shell pair ( 7 0), 83.3% complete working on shell pair ( 7 2), 88.9% complete working on shell pair ( 7 4), 94.4% complete working on shell pair ( 7 6), 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), 5.6% complete working on shell pair ( 1 1), 11.1% complete working on shell pair ( 2 1), 16.7% complete working on shell pair ( 3 0), 22.2% complete working on shell pair ( 3 2), 27.8% complete working on shell pair ( 4 0), 33.3% complete working on shell pair ( 4 2), 38.9% complete working on shell pair ( 4 4), 44.4% complete working on shell pair ( 5 1), 50.0% complete working on shell pair ( 5 3), 55.6% complete working on shell pair ( 5 5), 61.1% complete working on shell pair ( 6 1), 66.7% complete working on shell pair ( 6 3), 72.2% complete working on shell pair ( 6 5), 77.8% complete working on shell pair ( 7 0), 83.3% complete working on shell pair ( 7 2), 88.9% complete working on shell pair ( 7 4), 94.4% complete working on shell pair ( 7 6), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.04776784 1 B2 1 B2 -> 2 B2 2 B2 (+-+-) 2 -0.03419995 1 B1 1 B1 -> 2 B1 2 B1 (+-+-) 3 -0.03050373 3 A1 3 A1 -> 6 A1 6 A1 (+-+-) 4 -0.02759206 1 B2 3 A1 -> 2 B2 6 A1 (+-+-) 5 0.02680756 1 B2 1 B1 -> 2 B2 4 B1 (+-+-) 6 -0.02661026 1 B1 1 B1 -> 4 B1 4 B1 (+-+-) 7 0.02586442 1 B2 1 B1 -> 2 B2 2 B1 (+-+-) 8 -0.02485546 1 B2 3 A1 -> 2 B2 6 A1 (++++) 9 -0.02398425 1 B1 1 B1 -> 3 B1 3 B1 (+-+-) 10 0.02327448 1 B2 1 B1 -> 2 B2 2 B1 (++++) RHF energy [au]: -76.009994378418 MP2 correlation energy [au]: -0.178463451704 MP2 energy [au]: -76.188457830123 D1(MP2) = 0.00754606 S2 matrix 1-norm = 0.00807732 S2 matrix inf-norm = 0.01421617 S2 diagnostic = 0.00411680 Largest S2 values (unique determinants): 1 0.00572609 1 B2 -> 2 B2 2 0.00520993 1 B1 -> 4 B1 3 -0.00519615 3 A1 -> 4 A1 4 -0.00445566 1 B1 -> 2 B1 5 0.00347100 2 A1 -> 5 A1 6 0.00345042 3 A1 -> 5 A1 7 0.00292084 2 A1 -> 6 A1 8 -0.00283135 1 B1 -> 5 B1 9 0.00278805 2 A1 -> 4 A1 10 0.00245564 3 A1 -> 7 A1 D2(MP1) = 0.10635579 CPHF: iter = 1 rms(P) = 0.0057803493 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0018200969 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0001944046 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000245171 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000053018 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000005563 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000330 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000023 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 -0.0000000000 -0.0009194367 2 H -0.0015871968 -0.0000000000 0.0004597183 3 H 0.0015871968 0.0000000000 0.0004597183 Max Gradient : 0.0015871968 0.0001000000 no Max Displacement : 0.0052466870 0.0001000000 no Gradient*Displace: 0.0000150183 0.0001000000 yes taking step of size 0.006649 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 0.0000000000 0.3956892875] 2 H [ 0.7644989700 0.0000000000 -0.1978446437] 3 H [ -0.7644989700 -0.0000000000 -0.1978446437] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65199 Minimum orthogonalization residual = 0.0226784 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 9624 Bytes Total memory used per node: 158952 Bytes Memory required for one pass: 158952 Bytes Minimum memory required: 56808 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 19 8 6 nocc nvir nfzc nfzv 5 14 0 1 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 236328 bytes integral cache = 31760632 bytes nuclear repulsion energy = 9.0941457400 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65199 Minimum orthogonalization residual = 0.0226784 19108 integrals iter 1 energy = -76.0098718101 delta = 2.09978e-01 19108 integrals iter 2 energy = -76.0098804677 delta = 3.29421e-04 19108 integrals iter 3 energy = -76.0098807894 delta = 7.55418e-05 19108 integrals iter 4 energy = -76.0098808468 delta = 2.49908e-05 19108 integrals iter 5 energy = -76.0098808524 delta = 8.01737e-06 19108 integrals iter 6 energy = -76.0098808529 delta = 3.29541e-06 19108 integrals iter 7 energy = -76.0098808529 delta = 5.72746e-07 19108 integrals iter 8 energy = -76.0098808529 delta = 1.23950e-07 19108 integrals iter 9 energy = -76.0098808529 delta = 4.05213e-08 HOMO is 1 B2 = -0.497257 LUMO is 4 A1 = 0.208412 total scf energy = -76.0098808529 Memory used for integral intermediates: 823288 Bytes Memory used for integral storage: 15518504 Bytes Size of global distributed array: 72200 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 5.6% complete working on shell pair ( 1 1), 11.1% complete working on shell pair ( 2 1), 16.7% complete working on shell pair ( 3 0), 22.2% complete working on shell pair ( 3 2), 27.8% complete working on shell pair ( 4 0), 33.3% complete working on shell pair ( 4 2), 38.9% complete working on shell pair ( 4 4), 44.4% complete working on shell pair ( 5 1), 50.0% complete working on shell pair ( 5 3), 55.6% complete working on shell pair ( 5 5), 61.1% complete working on shell pair ( 6 1), 66.7% complete working on shell pair ( 6 3), 72.2% complete working on shell pair ( 6 5), 77.8% complete working on shell pair ( 7 0), 83.3% complete working on shell pair ( 7 2), 88.9% complete working on shell pair ( 7 4), 94.4% complete working on shell pair ( 7 6), 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), 5.6% complete working on shell pair ( 1 1), 11.1% complete working on shell pair ( 2 1), 16.7% complete working on shell pair ( 3 0), 22.2% complete working on shell pair ( 3 2), 27.8% complete working on shell pair ( 4 0), 33.3% complete working on shell pair ( 4 2), 38.9% complete working on shell pair ( 4 4), 44.4% complete working on shell pair ( 5 1), 50.0% complete working on shell pair ( 5 3), 55.6% complete working on shell pair ( 5 5), 61.1% complete working on shell pair ( 6 1), 66.7% complete working on shell pair ( 6 3), 72.2% complete working on shell pair ( 6 5), 77.8% complete working on shell pair ( 7 0), 83.3% complete working on shell pair ( 7 2), 88.9% complete working on shell pair ( 7 4), 94.4% complete working on shell pair ( 7 6), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.04777225 1 B2 1 B2 -> 2 B2 2 B2 (+-+-) 2 -0.03429024 1 B1 1 B1 -> 2 B1 2 B1 (+-+-) 3 -0.03191366 3 A1 3 A1 -> 6 A1 6 A1 (+-+-) 4 -0.02846950 1 B2 3 A1 -> 2 B2 6 A1 (+-+-) 5 0.02679029 1 B2 1 B1 -> 2 B2 4 B1 (+-+-) 6 -0.02655805 1 B1 1 B1 -> 4 B1 4 B1 (+-+-) 7 0.02589565 1 B2 1 B1 -> 2 B2 2 B1 (+-+-) 8 -0.02548723 1 B2 3 A1 -> 2 B2 6 A1 (++++) 9 -0.02399789 1 B1 1 B1 -> 3 B1 3 B1 (+-+-) 10 0.02330569 1 B2 1 B1 -> 2 B2 2 B1 (++++) RHF energy [au]: -76.009880852949 MP2 correlation energy [au]: -0.178583769262 MP2 energy [au]: -76.188464622211 D1(MP2) = 0.00755759 S2 matrix 1-norm = 0.00810254 S2 matrix inf-norm = 0.01443396 S2 diagnostic = 0.00412413 Largest S2 values (unique determinants): 1 0.00572896 1 B2 -> 2 B2 2 0.00523356 1 B1 -> 4 B1 3 -0.00521832 3 A1 -> 4 A1 4 -0.00443785 1 B1 -> 2 B1 5 0.00342213 3 A1 -> 5 A1 6 0.00332100 2 A1 -> 5 A1 7 0.00310137 2 A1 -> 6 A1 8 -0.00284474 1 B1 -> 5 B1 9 0.00279104 2 A1 -> 4 A1 10 0.00248141 3 A1 -> 7 A1 D2(MP1) = 0.10648048 CPHF: iter = 1 rms(P) = 0.0057828326 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0018294660 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0001950838 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000246261 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000053066 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000005601 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000333 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000023 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 -0.0000000000 0.0002889084 2 H 0.0001842089 -0.0000000000 -0.0001444542 3 H -0.0001842089 0.0000000000 -0.0001444542 Max Gradient : 0.0002889084 0.0001000000 no Max Displacement : 0.0003134862 0.0001000000 no Gradient*Displace: 0.0000002243 0.0001000000 yes taking step of size 0.000719 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 0.0000000000 0.3955233977] 2 H [ 0.7643719197 0.0000000000 -0.1977616988] 3 H [ -0.7643719197 -0.0000000000 -0.1977616988] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65252 Minimum orthogonalization residual = 0.0226691 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 9624 Bytes Total memory used per node: 158952 Bytes Memory required for one pass: 158952 Bytes Minimum memory required: 56808 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 19 8 6 nocc nvir nfzc nfzv 5 14 0 1 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 236328 bytes integral cache = 31760632 bytes nuclear repulsion energy = 9.0964901417 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65252 Minimum orthogonalization residual = 0.0226691 19108 integrals iter 1 energy = -76.0099014155 delta = 2.09985e-01 19108 integrals iter 2 energy = -76.0099015536 delta = 5.98465e-05 19108 integrals iter 3 energy = -76.0099015636 delta = 1.39676e-05 19108 integrals iter 4 energy = -76.0099015661 delta = 5.69429e-06 19108 integrals iter 5 energy = -76.0099015664 delta = 2.06888e-06 19108 integrals iter 6 energy = -76.0099015665 delta = 1.08140e-06 19108 integrals iter 7 energy = -76.0099015665 delta = 9.76178e-08 19108 integrals iter 8 energy = -76.0099015665 delta = 1.72352e-08 HOMO is 1 B2 = -0.497267 LUMO is 4 A1 = 0.208469 total scf energy = -76.0099015665 Memory used for integral intermediates: 823288 Bytes Memory used for integral storage: 15518504 Bytes Size of global distributed array: 72200 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 5.6% complete working on shell pair ( 1 1), 11.1% complete working on shell pair ( 2 1), 16.7% complete working on shell pair ( 3 0), 22.2% complete working on shell pair ( 3 2), 27.8% complete working on shell pair ( 4 0), 33.3% complete working on shell pair ( 4 2), 38.9% complete working on shell pair ( 4 4), 44.4% complete working on shell pair ( 5 1), 50.0% complete working on shell pair ( 5 3), 55.6% complete working on shell pair ( 5 5), 61.1% complete working on shell pair ( 6 1), 66.7% complete working on shell pair ( 6 3), 72.2% complete working on shell pair ( 6 5), 77.8% complete working on shell pair ( 7 0), 83.3% complete working on shell pair ( 7 2), 88.9% complete working on shell pair ( 7 4), 94.4% complete working on shell pair ( 7 6), 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), 5.6% complete working on shell pair ( 1 1), 11.1% complete working on shell pair ( 2 1), 16.7% complete working on shell pair ( 3 0), 22.2% complete working on shell pair ( 3 2), 27.8% complete working on shell pair ( 4 0), 33.3% complete working on shell pair ( 4 2), 38.9% complete working on shell pair ( 4 4), 44.4% complete working on shell pair ( 5 1), 50.0% complete working on shell pair ( 5 3), 55.6% complete working on shell pair ( 5 5), 61.1% complete working on shell pair ( 6 1), 66.7% complete working on shell pair ( 6 3), 72.2% complete working on shell pair ( 6 5), 77.8% complete working on shell pair ( 7 0), 83.3% complete working on shell pair ( 7 2), 88.9% complete working on shell pair ( 7 4), 94.4% complete working on shell pair ( 7 6), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.04777202 1 B2 1 B2 -> 2 B2 2 B2 (+-+-) 2 -0.03426338 1 B1 1 B1 -> 2 B1 2 B1 (+-+-) 3 -0.03182062 3 A1 3 A1 -> 6 A1 6 A1 (+-+-) 4 -0.02841480 1 B2 3 A1 -> 2 B2 6 A1 (+-+-) 5 0.02679104 1 B2 1 B1 -> 2 B2 4 B1 (+-+-) 6 -0.02656222 1 B1 1 B1 -> 4 B1 4 B1 (+-+-) 7 0.02588825 1 B2 1 B1 -> 2 B2 2 B1 (+-+-) 8 -0.02544759 1 B2 3 A1 -> 2 B2 6 A1 (++++) 9 -0.02399315 1 B1 1 B1 -> 3 B1 3 B1 (+-+-) 10 0.02329847 1 B2 1 B1 -> 2 B2 2 B1 (++++) RHF energy [au]: -76.009901566471 MP2 correlation energy [au]: -0.178563162668 MP2 energy [au]: -76.188464729139 D1(MP2) = 0.00755406 S2 matrix 1-norm = 0.00810079 S2 matrix inf-norm = 0.01441571 S2 diagnostic = 0.00412239 Largest S2 values (unique determinants): 1 0.00572776 1 B2 -> 2 B2 2 0.00522860 1 B1 -> 4 B1 3 -0.00521308 3 A1 -> 4 A1 4 -0.00443928 1 B1 -> 2 B1 5 0.00342493 3 A1 -> 5 A1 6 0.00333031 2 A1 -> 5 A1 7 0.00308803 2 A1 -> 6 A1 8 -0.00284216 1 B1 -> 5 B1 9 0.00279450 2 A1 -> 4 A1 10 0.00247757 3 A1 -> 7 A1 D2(MP1) = 0.10645384 CPHF: iter = 1 rms(P) = 0.0057828373 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0018277485 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0001948726 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000245848 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000053018 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000005589 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000332 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000023 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 -0.0000000000 -0.0000202364 2 H -0.0000027594 -0.0000000000 0.0000101182 3 H 0.0000027594 0.0000000000 0.0000101182 Max Gradient : 0.0000202364 0.0001000000 yes Max Displacement : 0.0000439956 0.0001000000 yes Gradient*Displace: 0.0000000012 0.0001000000 yes All convergence criteria have been met. The optimization has converged. Value of the MolecularEnergy: -76.1884647291 MBPT2: Function Parameters: value_accuracy = 2.106611e-07 (1.000000e-06) (computed) gradient_accuracy = 0.000000e+00 (2.541562e-07) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) 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 = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 0.0000000000 0.3955233977] 2 H [ 0.7643719197 0.0000000000 -0.1977616988] 3 H [ -0.7643719197 -0.0000000000 -0.1977616988] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.96760 1 2 O-H STRE s2 0.96760 1 3 O-H Bends: BEND b1 104.36468 2 1 3 H-O-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 19 nshell = 8 nprim = 19 name = "6-31G*" Reference Wavefunction: Function Parameters: value_accuracy = 2.106611e-09 (1.000000e-08) (computed) gradient_accuracy = 0.000000e+00 (1.000000e-06) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 0.0000000000 0.3955233977] 2 H [ 0.7643719197 0.0000000000 -0.1977616988] 3 H [ -0.7643719197 -0.0000000000 -0.1977616988] } ) Atomic Masses: 15.99491 1.00783 1.00783 GaussianBasisSet: nbasis = 19 nshell = 8 nprim = 19 name = "6-31G*" SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0 ndocc = 5 docc = [ 3 0 1 1 ] The following keywords in "h2omp2_mp201631gsc2vopt.in" were ignored: mpqc:mole:reference:guess_wavefunction:multiplicity mpqc:mole:reference:multiplicity CPU Wall mpqc: 2.67 2.75 calc: 2.47 2.56 mp2-mem: 2.42 2.51 Laj: 0.13 0.14 make_gmat for Laj: 0.10 0.11 gmat: 0.10 0.11 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.04 0.05 make_gmat for Wkj: 0.02 0.04 gmat: 0.02 0.04 cphf: 0.34 0.33 gmat: 0.29 0.28 hcore contrib.: 0.05 0.05 mp2 passes: 0.53 0.58 1. q.b.t.: 0.00 0.01 2. q.b.t.: 0.01 0.01 3. q.t.: 0.01 0.01 3.qbt+4.qbt+non-sep contrib.: 0.23 0.28 4. q.t.: 0.00 0.01 Pab and Wab: 0.02 0.01 Pkj and Wkj: 0.01 0.01 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: 0.25 0.25 overlap contrib.: 0.01 0.01 sep 2PDM contrib.: 0.18 0.22 vector: 0.69 0.68 density: 0.00 0.02 evals: 0.03 0.04 extrap: 0.05 0.06 fock: 0.49 0.44 accum: 0.00 0.00 ao_gmat: 0.16 0.15 start thread: 0.15 0.13 stop thread: 0.01 0.01 init pmax: 0.00 0.00 local data: 0.00 0.01 setup: 0.20 0.12 sum: 0.00 0.00 symm: 0.11 0.14 input: 0.20 0.19 vector: 0.05 0.04 density: 0.01 0.00 evals: 0.00 0.00 extrap: 0.01 0.01 fock: 0.02 0.02 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: 0.02 0.01 sum: 0.00 0.00 symm: 0.00 0.01 End Time: Sat Apr 6 13:35:53 2002