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 13:35:57 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_mp211631gsc2vopt restart_file = h2omp2_mp211631gsc2vopt.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: 9584 Bytes Total memory used per node: 133376 Bytes Memory required for one pass: 133376 Bytes Minimum memory required: 56768 Bytes Batch size: 4 npass rest nbasis nshell nfuncmax 1 0 19 8 6 nocc nvir nfzc nfzv 5 14 1 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: 15531252 Bytes Size of global distributed array: 57760 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]: -0.176527601495 MP2 energy [au]: -76.186389217565 D1(MP2) = 0.00734281 S2 matrix 1-norm = 0.00805452 S2 matrix inf-norm = 0.01472069 S2 diagnostic = 0.00448692 Largest S2 values (unique determinants): 1 0.00556708 1 B2 -> 2 B2 2 -0.00501763 1 B1 -> 4 B1 3 0.00491522 3 A1 -> 4 A1 4 0.00438499 1 B1 -> 2 B1 5 0.00369516 2 A1 -> 6 A1 6 -0.00313930 2 A1 -> 4 A1 7 0.00308629 3 A1 -> 5 A1 8 -0.00272975 1 B1 -> 5 B1 9 0.00239871 3 A1 -> 7 A1 10 0.00230065 2 A1 -> 5 A1 D2(MP1) = 0.10513274 CPHF: iter = 1 rms(P) = 0.0056600645 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0017366027 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0001804665 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000214688 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000048149 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000004920 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000286 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000018 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 -0.0000000000 -0.0189517814 2 H 0.0006141493 -0.0000000000 0.0094758907 3 H -0.0006141493 0.0000000000 0.0094758907 Max Gradient : 0.0189517814 0.0001000000 no Max Displacement : 0.0320605053 0.0001000000 no Gradient*Displace: 0.0009334167 0.0001000000 no taking step of size 0.057691 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 -0.0000000000 0.3863386340] 2 H [ 0.7744930176 0.0000000000 -0.1931693170] 3 H [ -0.7744930176 -0.0000000000 -0.1931693170] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.64604 Minimum orthogonalization residual = 0.0226762 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 9584 Bytes Total memory used per node: 133376 Bytes Memory required for one pass: 133376 Bytes Minimum memory required: 56768 Bytes Batch size: 4 npass rest nbasis nshell nfuncmax 1 0 19 8 6 nocc nvir nfzc nfzv 5 14 1 1 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 236328 bytes integral cache = 31760632 bytes nuclear repulsion energy = 9.0946910677 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.64604 Minimum orthogonalization residual = 0.0226762 19108 integrals iter 1 energy = -76.0092805260 delta = 2.09316e-01 19108 integrals iter 2 energy = -76.0098191323 delta = 3.72023e-03 19108 integrals iter 3 energy = -76.0098568020 delta = 9.00768e-04 19108 integrals iter 4 energy = -76.0098639239 delta = 3.06535e-04 19108 integrals iter 5 energy = -76.0098653908 delta = 1.58914e-04 19108 integrals iter 6 energy = -76.0098655654 delta = 7.45080e-05 19108 integrals iter 7 energy = -76.0098655665 delta = 5.43309e-06 19108 integrals iter 8 energy = -76.0098655665 delta = 9.46028e-07 19108 integrals iter 9 energy = -76.0098655665 delta = 1.29172e-07 19108 integrals iter 10 energy = -76.0098655665 delta = 4.50437e-08 19108 integrals iter 11 energy = -76.0098655665 delta = 1.01424e-08 HOMO is 1 B2 = -0.496426 LUMO is 4 A1 = 0.208755 total scf energy = -76.0098655665 Memory used for integral intermediates: 823288 Bytes Memory used for integral storage: 15531252 Bytes Size of global distributed array: 57760 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 -0.04778768 1 B2 1 B2 -> 2 B2 2 B2 (+-+-) 2 -0.03561566 3 A1 3 A1 -> 6 A1 6 A1 (+-+-) 3 -0.03380817 1 B1 1 B1 -> 2 B1 2 B1 (+-+-) 4 -0.03071574 1 B2 3 A1 -> 2 B2 6 A1 (+-+-) 5 -0.02701290 1 B2 3 A1 -> 2 B2 6 A1 (++++) 6 -0.02672416 1 B2 1 B1 -> 2 B2 4 B1 (+-+-) 7 -0.02642839 1 B1 1 B1 -> 4 B1 4 B1 (+-+-) 8 -0.02579472 1 B2 1 B1 -> 2 B2 2 B1 (+-+-) 9 -0.02390209 1 B1 1 B1 -> 3 B1 3 B1 (+-+-) 10 -0.02340097 3 A1 1 B1 -> 6 A1 4 B1 (+-+-) RHF energy [au]: -76.009865566526 MP2 correlation energy [au]: -0.177152130949 MP2 energy [au]: -76.187017697475 D1(MP2) = 0.00750853 S2 matrix 1-norm = 0.00801979 S2 matrix inf-norm = 0.01477835 S2 diagnostic = 0.00456693 Largest S2 values (unique determinants): 1 0.00563578 1 B2 -> 2 B2 2 -0.00522362 1 B1 -> 4 B1 3 0.00515368 3 A1 -> 4 A1 4 0.00437326 1 B1 -> 2 B1 5 -0.00353203 2 A1 -> 6 A1 6 0.00325458 3 A1 -> 5 A1 7 0.00286611 2 A1 -> 4 A1 8 -0.00282155 1 B1 -> 5 B1 9 -0.00273822 2 A1 -> 5 A1 10 0.00249651 3 A1 -> 7 A1 D2(MP1) = 0.10617922 CPHF: iter = 1 rms(P) = 0.0056353568 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0018009449 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0001911082 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000238853 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000051721 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000005427 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000320 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000021 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 -0.0000000000 -0.0045746673 2 H 0.0026923402 -0.0000000000 0.0022873337 3 H -0.0026923402 0.0000000000 0.0022873337 Max Gradient : 0.0045746673 0.0001000000 no Max Displacement : 0.0241981982 0.0001000000 no Gradient*Displace: 0.0002605155 0.0001000000 no taking step of size 0.040936 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 -0.0000000000 0.3963805003] 2 H [ 0.7616878816 0.0000000000 -0.1981902501] 3 H [ -0.7616878816 -0.0000000000 -0.1981902501] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65673 Minimum orthogonalization residual = 0.0226174 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 9584 Bytes Total memory used per node: 133376 Bytes Memory required for one pass: 133376 Bytes Minimum memory required: 56768 Bytes Batch size: 4 npass rest nbasis nshell nfuncmax 1 0 19 8 6 nocc nvir nfzc nfzv 5 14 1 1 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 236328 bytes integral cache = 31760632 bytes nuclear repulsion energy = 9.1097389984 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65673 Minimum orthogonalization residual = 0.0226174 19108 integrals iter 1 energy = -76.0097429013 delta = 2.09666e-01 19108 integrals iter 2 energy = -76.0099785437 delta = 2.04468e-03 19108 integrals iter 3 energy = -76.0099901900 delta = 4.85833e-04 19108 integrals iter 4 energy = -76.0099912082 delta = 1.24672e-04 19108 integrals iter 5 energy = -76.0099914510 delta = 5.28765e-05 19108 integrals iter 6 energy = -76.0099915163 delta = 4.63142e-05 19108 integrals iter 7 energy = -76.0099915165 delta = 2.34062e-06 19108 integrals iter 8 energy = -76.0099915165 delta = 2.68270e-07 19108 integrals iter 9 energy = -76.0099915165 delta = 2.65793e-08 HOMO is 1 B2 = -0.497487 LUMO is 4 A1 = 0.208717 total scf energy = -76.0099915165 Memory used for integral intermediates: 823288 Bytes Memory used for integral storage: 15531252 Bytes Size of global distributed array: 57760 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 -0.04776779 1 B2 1 B2 -> 2 B2 2 B2 (+-+-) 2 -0.03420530 1 B1 1 B1 -> 2 B1 2 B1 (+-+-) 3 -0.03049471 3 A1 3 A1 -> 6 A1 6 A1 (+-+-) 4 -0.02758560 1 B2 3 A1 -> 2 B2 6 A1 (+-+-) 5 0.02680779 1 B2 1 B1 -> 2 B2 4 B1 (+-+-) 6 -0.02661040 1 B1 1 B1 -> 4 B1 4 B1 (+-+-) 7 0.02586573 1 B2 1 B1 -> 2 B2 2 B1 (+-+-) 8 -0.02485096 1 B2 3 A1 -> 2 B2 6 A1 (++++) 9 -0.02398527 1 B1 1 B1 -> 3 B1 3 B1 (+-+-) 10 0.02327574 1 B2 1 B1 -> 2 B2 2 B1 (++++) RHF energy [au]: -76.009991516536 MP2 correlation energy [au]: -0.177131339962 MP2 energy [au]: -76.187122856498 D1(MP2) = 0.00756070 S2 matrix 1-norm = 0.00792410 S2 matrix inf-norm = 0.01415113 S2 diagnostic = 0.00458483 Largest S2 values (unique determinants): 1 0.00566121 1 B2 -> 2 B2 2 0.00525592 1 B1 -> 4 B1 3 -0.00520251 3 A1 -> 4 A1 4 -0.00442827 1 B1 -> 2 B1 5 0.00342472 2 A1 -> 5 A1 6 0.00341157 3 A1 -> 5 A1 7 0.00292581 2 A1 -> 6 A1 8 -0.00282899 1 B1 -> 5 B1 9 0.00272159 2 A1 -> 4 A1 10 0.00247394 3 A1 -> 7 A1 D2(MP1) = 0.10634835 CPHF: iter = 1 rms(P) = 0.0056183644 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0018042416 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0001943821 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000246670 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000053188 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000005591 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000328 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000021 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 -0.0000000000 -0.0009193050 2 H -0.0015939718 -0.0000000000 0.0004596525 3 H 0.0015939718 0.0000000000 0.0004596525 Max Gradient : 0.0015939718 0.0001000000 no Max Displacement : 0.0052729567 0.0001000000 no Gradient*Displace: 0.0000151463 0.0001000000 yes taking step of size 0.006684 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 0.0000000000 0.3957420907] 2 H [ 0.7644782103 0.0000000000 -0.1978710453] 3 H [ -0.7644782103 -0.0000000000 -0.1978710453] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65195 Minimum orthogonalization residual = 0.0226795 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 9584 Bytes Total memory used per node: 133376 Bytes Memory required for one pass: 133376 Bytes Minimum memory required: 56768 Bytes Batch size: 4 npass rest nbasis nshell nfuncmax 1 0 19 8 6 nocc nvir nfzc nfzv 5 14 1 1 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 236328 bytes integral cache = 31760632 bytes nuclear repulsion energy = 9.0938643105 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65195 Minimum orthogonalization residual = 0.0226795 19108 integrals iter 1 energy = -76.0098688803 delta = 2.09978e-01 19108 integrals iter 2 energy = -76.0098776050 delta = 3.30402e-04 19108 integrals iter 3 energy = -76.0098779285 delta = 7.57428e-05 19108 integrals iter 4 energy = -76.0098779860 delta = 2.49969e-05 19108 integrals iter 5 energy = -76.0098779916 delta = 8.06046e-06 19108 integrals iter 6 energy = -76.0098779922 delta = 3.32620e-06 19108 integrals iter 7 energy = -76.0098779922 delta = 5.82305e-07 19108 integrals iter 8 energy = -76.0098779922 delta = 1.26146e-07 19108 integrals iter 9 energy = -76.0098779922 delta = 4.10155e-08 HOMO is 1 B2 = -0.497258 LUMO is 4 A1 = 0.208404 total scf energy = -76.0098779922 Memory used for integral intermediates: 823288 Bytes Memory used for integral storage: 15531252 Bytes Size of global distributed array: 57760 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 -0.04777222 1 B2 1 B2 -> 2 B2 2 B2 (+-+-) 2 -0.03429517 1 B1 1 B1 -> 2 B1 2 B1 (+-+-) 3 -0.03191042 3 A1 3 A1 -> 6 A1 6 A1 (+-+-) 4 -0.02846692 1 B2 3 A1 -> 2 B2 6 A1 (+-+-) 5 0.02679043 1 B2 1 B1 -> 2 B2 4 B1 (+-+-) 6 -0.02655801 1 B1 1 B1 -> 4 B1 4 B1 (+-+-) 7 0.02589689 1 B2 1 B1 -> 2 B2 2 B1 (+-+-) 8 -0.02548555 1 B2 3 A1 -> 2 B2 6 A1 (++++) 9 -0.02399880 1 B1 1 B1 -> 3 B1 3 B1 (+-+-) 10 0.02330689 1 B2 1 B1 -> 2 B2 2 B1 (++++) RHF energy [au]: -76.009877992200 MP2 correlation energy [au]: -0.177251727935 MP2 energy [au]: -76.187129720135 D1(MP2) = 0.00757238 S2 matrix 1-norm = 0.00794923 S2 matrix inf-norm = 0.01437001 S2 diagnostic = 0.00459309 Largest S2 values (unique determinants): 1 0.00566408 1 B2 -> 2 B2 2 0.00527952 1 B1 -> 4 B1 3 -0.00522456 3 A1 -> 4 A1 4 -0.00441035 1 B1 -> 2 B1 5 0.00338537 3 A1 -> 5 A1 6 0.00327400 2 A1 -> 5 A1 7 0.00310431 2 A1 -> 6 A1 8 -0.00284245 1 B1 -> 5 B1 9 0.00272467 2 A1 -> 4 A1 10 0.00249988 3 A1 -> 7 A1 D2(MP1) = 0.10647289 CPHF: iter = 1 rms(P) = 0.0056205659 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0018134123 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0001950729 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000247767 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000053235 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000005629 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000331 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000021 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 -0.0000000000 0.0002854723 2 H 0.0001820786 -0.0000000000 -0.0001427361 3 H -0.0001820786 0.0000000000 -0.0001427361 Max Gradient : 0.0002854723 0.0001000000 no Max Displacement : 0.0003094279 0.0001000000 no Gradient*Displace: 0.0000002191 0.0001000000 yes taking step of size 0.000710 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 0.0000000000 0.3955783485] 2 H [ 0.7643523982 0.0000000000 -0.1977891742] 3 H [ -0.7643523982 -0.0000000000 -0.1977891742] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65247 Minimum orthogonalization residual = 0.0226703 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 9584 Bytes Total memory used per node: 133376 Bytes Memory required for one pass: 133376 Bytes Minimum memory required: 56768 Bytes Batch size: 4 npass rest nbasis nshell nfuncmax 1 0 19 8 6 nocc nvir nfzc nfzv 5 14 1 1 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 236328 bytes integral cache = 31760632 bytes nuclear repulsion energy = 9.0961813790 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65247 Minimum orthogonalization residual = 0.0226703 19108 integrals iter 1 energy = -76.0098983497 delta = 2.09985e-01 19108 integrals iter 2 energy = -76.0098984845 delta = 5.91205e-05 19108 integrals iter 3 energy = -76.0098984943 delta = 1.37979e-05 19108 integrals iter 4 energy = -76.0098984968 delta = 5.62552e-06 19108 integrals iter 5 energy = -76.0098984971 delta = 2.04290e-06 19108 integrals iter 6 energy = -76.0098984971 delta = 1.06788e-06 19108 integrals iter 7 energy = -76.0098984971 delta = 9.64846e-08 19108 integrals iter 8 energy = -76.0098984971 delta = 1.70482e-08 HOMO is 1 B2 = -0.497269 LUMO is 4 A1 = 0.208461 total scf energy = -76.0098984971 Memory used for integral intermediates: 823288 Bytes Memory used for integral storage: 15531252 Bytes Size of global distributed array: 57760 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 -0.04777200 1 B2 1 B2 -> 2 B2 2 B2 (+-+-) 2 -0.03426863 1 B1 1 B1 -> 2 B1 2 B1 (+-+-) 3 -0.03181833 3 A1 3 A1 -> 6 A1 6 A1 (+-+-) 4 -0.02841278 1 B2 3 A1 -> 2 B2 6 A1 (+-+-) 5 0.02679118 1 B2 1 B1 -> 2 B2 4 B1 (+-+-) 6 -0.02656213 1 B1 1 B1 -> 4 B1 4 B1 (+-+-) 7 0.02588958 1 B2 1 B1 -> 2 B2 2 B1 (+-+-) 8 -0.02544631 1 B2 3 A1 -> 2 B2 6 A1 (++++) 9 -0.02399412 1 B1 1 B1 -> 3 B1 3 B1 (+-+-) 10 0.02329975 1 B2 1 B1 -> 2 B2 2 B1 (++++) RHF energy [au]: -76.009898497099 MP2 correlation energy [au]: -0.177231327463 MP2 energy [au]: -76.187129824562 D1(MP2) = 0.00756887 S2 matrix 1-norm = 0.00794749 S2 matrix inf-norm = 0.01435192 S2 diagnostic = 0.00459115 Largest S2 values (unique determinants): 1 0.00566289 1 B2 -> 2 B2 2 0.00527462 1 B1 -> 4 B1 3 -0.00521941 3 A1 -> 4 A1 4 -0.00441177 1 B1 -> 2 B1 5 0.00338799 3 A1 -> 5 A1 6 0.00328323 2 A1 -> 5 A1 7 0.00309128 2 A1 -> 6 A1 8 -0.00283989 1 B1 -> 5 B1 9 0.00272808 2 A1 -> 4 A1 10 0.00249606 3 A1 -> 7 A1 D2(MP1) = 0.10644656 CPHF: iter = 1 rms(P) = 0.0056206174 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0018117604 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0001948624 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000247364 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000053189 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000005618 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000330 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000021 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 -0.0000000000 -0.0000200207 2 H -0.0000027704 -0.0000000000 0.0000100103 3 H 0.0000027704 0.0000000000 0.0000100103 Max Gradient : 0.0000200207 0.0001000000 yes Max Displacement : 0.0000434010 0.0001000000 yes Gradient*Displace: 0.0000000012 0.0001000000 yes All convergence criteria have been met. The optimization has converged. Value of the MolecularEnergy: -76.1871298246 MBPT2: Function Parameters: value_accuracy = 2.081394e-07 (1.000000e-06) (computed) gradient_accuracy = 0.000000e+00 (2.511201e-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 0.3955783485] 2 H [ 0.7643523982 0.0000000000 -0.1977891742] 3 H [ -0.7643523982 -0.0000000000 -0.1977891742] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.96764 1 2 O-H STRE s2 0.96764 1 3 O-H Bends: BEND b1 104.35555 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 = 2.081394e-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 0.3955783485] 2 H [ 0.7643523982 0.0000000000 -0.1977891742] 3 H [ -0.7643523982 -0.0000000000 -0.1977891742] } ) 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_mp211631gsc2vopt.in" were ignored: mpqc:mole:reference:guess_wavefunction:multiplicity mpqc:mole:reference:multiplicity CPU Wall mpqc: 2.60 2.75 calc: 2.40 2.56 mp2-mem: 2.36 2.51 Laj: 0.13 0.14 make_gmat for Laj: 0.11 0.11 gmat: 0.11 0.11 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.05 0.05 make_gmat for Wkj: 0.04 0.04 gmat: 0.04 0.04 cphf: 0.33 0.33 gmat: 0.28 0.28 hcore contrib.: 0.05 0.05 mp2 passes: 0.50 0.58 1. q.b.t.: 0.00 0.00 2. q.b.t.: 0.01 0.00 3. q.t.: 0.01 0.01 3.qbt+4.qbt+non-sep contrib.: 0.22 0.28 4. q.t.: 0.00 0.00 Pab and Wab: 0.01 0.01 Pkj and Wkj: 0.00 0.00 Waj and Laj: 0.00 0.00 compute ecorr: 0.00 0.00 divide (ia|jb)'s: 0.01 0.00 erep+1.qt+2.qt: 0.24 0.26 overlap contrib.: 0.02 0.01 sep 2PDM contrib.: 0.17 0.22 vector: 0.66 0.68 density: 0.01 0.02 evals: 0.01 0.04 extrap: 0.06 0.06 fock: 0.44 0.44 accum: 0.00 0.00 ao_gmat: 0.10 0.15 start thread: 0.10 0.13 stop thread: 0.00 0.01 init pmax: 0.00 0.00 local data: 0.00 0.01 setup: 0.09 0.12 sum: 0.00 0.00 symm: 0.24 0.14 input: 0.20 0.19 vector: 0.05 0.04 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.01 0.01 fock: 0.02 0.02 accum: 0.00 0.00 ao_gmat: 0.01 0.01 start thread: 0.01 0.00 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.01 0.01 sum: 0.00 0.00 symm: 0.00 0.01 End Time: Sat Apr 6 13:36:00 2002