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 13:35:47 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_mp200631gsc2vopt restart_file = h2omp2_mp200631gsc2vopt.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: 9736 Bytes Total memory used per node: 159064 Bytes Memory required for one pass: 159064 Bytes Minimum memory required: 56920 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 19 8 6 nocc nvir nfzc nfzv 5 14 0 0 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: 15518560 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]: -0.188525760827 MP2 energy [au]: -76.198387376897 D1(MP2) = 0.00737209 S2 matrix 1-norm = 0.00798077 S2 matrix inf-norm = 0.01368068 S2 diagnostic = 0.00398187 Largest S2 values (unique determinants): 1 0.00573256 3 A1 -> 4 A1 2 0.00560953 1 B2 -> 2 B2 3 -0.00531858 1 B1 -> 4 B1 4 0.00397797 1 B1 -> 2 B1 5 0.00321923 2 A1 -> 6 A1 6 -0.00275147 1 B1 -> 5 B1 7 0.00242921 2 A1 -> 10 A1 8 0.00238803 3 A1 -> 5 A1 9 0.00221104 3 A1 -> 9 A1 10 -0.00212545 2 A1 -> 4 A1 D2(MP1) = 0.10578693 CPHF: iter = 1 rms(P) = 0.0037702494 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0015506098 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0002023687 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000298944 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000057947 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000006058 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000368 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000028 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 -0.0000000000 -0.0207246060 2 H 0.0003319852 -0.0000000000 0.0103623030 3 H -0.0003319852 0.0000000000 0.0103623030 Max Gradient : 0.0207246060 0.0001000000 no Max Displacement : 0.0347204746 0.0001000000 no Gradient*Displace: 0.0010915268 0.0001000000 no taking step of size 0.062236 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 -0.0000000000 0.3877462293] 2 H [ 0.7742729108 0.0000000000 -0.1938731146] 3 H [ -0.7742729108 -0.0000000000 -0.1938731146] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.64428 Minimum orthogonalization residual = 0.0227146 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 9736 Bytes Total memory used per node: 159064 Bytes Memory required for one pass: 159064 Bytes Minimum memory required: 56920 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 19 8 6 nocc nvir nfzc nfzv 5 14 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 236328 bytes integral cache = 31760632 bytes nuclear repulsion energy = 9.0849321825 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.64428 Minimum orthogonalization residual = 0.0227146 19108 integrals iter 1 energy = -76.0091016159 delta = 2.09272e-01 19108 integrals iter 2 energy = -76.0097358992 delta = 4.05826e-03 19108 integrals iter 3 energy = -76.0097808564 delta = 9.80788e-04 19108 integrals iter 4 energy = -76.0097895664 delta = 3.39084e-04 19108 integrals iter 5 energy = -76.0097913305 delta = 1.73744e-04 19108 integrals iter 6 energy = -76.0097915406 delta = 8.18465e-05 19108 integrals iter 7 energy = -76.0097915419 delta = 5.77517e-06 19108 integrals iter 8 energy = -76.0097915419 delta = 1.04984e-06 19108 integrals iter 9 energy = -76.0097915419 delta = 1.44834e-07 19108 integrals iter 10 energy = -76.0097915419 delta = 5.08161e-08 19108 integrals iter 11 energy = -76.0097915419 delta = 1.13789e-08 HOMO is 1 B2 = -0.496446 LUMO is 4 A1 = 0.208491 total scf energy = -76.0097915419 Memory used for integral intermediates: 823288 Bytes Memory used for integral storage: 15518560 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 -0.04778740 1 B2 1 B2 -> 2 B2 2 B2 (+-+-) 2 -0.03565156 3 A1 3 A1 -> 6 A1 6 A1 (+-+-) 3 -0.03395513 1 B1 1 B1 -> 2 B1 2 B1 (+-+-) 4 -0.03072605 1 B2 3 A1 -> 2 B2 6 A1 (+-+-) 5 -0.02702190 1 B2 3 A1 -> 2 B2 6 A1 (++++) 6 -0.02672551 1 B2 1 B1 -> 2 B2 4 B1 (+-+-) 7 -0.02642033 1 B1 1 B1 -> 4 B1 4 B1 (+-+-) 8 -0.02583329 1 B2 1 B1 -> 2 B2 2 B1 (+-+-) 9 -0.02393061 1 B1 1 B1 -> 3 B1 3 B1 (+-+-) 10 -0.02340267 3 A1 1 B1 -> 6 A1 4 B1 (+-+-) RHF energy [au]: -76.009791541932 MP2 correlation energy [au]: -0.189323727023 MP2 energy [au]: -76.199115268956 D1(MP2) = 0.00756254 S2 matrix 1-norm = 0.00793847 S2 matrix inf-norm = 0.01396924 S2 diagnostic = 0.00407245 Largest S2 values (unique determinants): 1 0.00598075 3 A1 -> 4 A1 2 0.00569183 1 B2 -> 2 B2 3 -0.00555583 1 B1 -> 4 B1 4 0.00394530 1 B1 -> 2 B1 5 -0.00320768 2 A1 -> 6 A1 6 -0.00285750 1 B1 -> 5 B1 7 0.00243647 3 A1 -> 5 A1 8 -0.00242543 2 A1 -> 10 A1 9 0.00230521 3 A1 -> 9 A1 10 0.00195972 3 A1 -> 7 A1 D2(MP1) = 0.10696770 CPHF: iter = 1 rms(P) = 0.0037176764 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0015435126 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0002142555 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000317702 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000060534 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000006645 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000403 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000030 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 -0.0000000000 -0.0046910521 2 H 0.0030364538 -0.0000000000 0.0023455261 3 H -0.0030364538 0.0000000000 0.0023455261 Max Gradient : 0.0046910521 0.0001000000 no Max Displacement : 0.0264370937 0.0001000000 no Gradient*Displace: 0.0003033755 0.0001000000 no taking step of size 0.044151 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 0.0000000000 0.3984872419] 2 H [ 0.7602830022 0.0000000000 -0.1992436209] 3 H [ -0.7602830022 -0.0000000000 -0.1992436209] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65624 Minimum orthogonalization residual = 0.0226461 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 9736 Bytes Total memory used per node: 159064 Bytes Memory required for one pass: 159064 Bytes Minimum memory required: 56920 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 19 8 6 nocc nvir nfzc nfzv 5 14 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 236328 bytes integral cache = 31760632 bytes nuclear repulsion energy = 9.1027440947 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65624 Minimum orthogonalization residual = 0.0226461 19108 integrals iter 1 energy = -76.0096154974 delta = 2.09660e-01 19108 integrals iter 2 energy = -76.0098888973 delta = 2.18813e-03 19108 integrals iter 3 energy = -76.0099022964 delta = 5.18466e-04 19108 integrals iter 4 energy = -76.0099034611 delta = 1.33506e-04 19108 integrals iter 5 energy = -76.0099037293 delta = 5.55319e-05 19108 integrals iter 6 energy = -76.0099038024 delta = 4.87849e-05 19108 integrals iter 7 energy = -76.0099038027 delta = 2.58600e-06 19108 integrals iter 8 energy = -76.0099038027 delta = 2.85143e-07 19108 integrals iter 9 energy = -76.0099038027 delta = 2.88881e-08 HOMO is 1 B2 = -0.497598 LUMO is 4 A1 = 0.208475 total scf energy = -76.0099038027 Memory used for integral intermediates: 823288 Bytes Memory used for integral storage: 15518560 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 -0.04776582 1 B2 1 B2 -> 2 B2 2 B2 (+-+-) 2 -0.03436969 1 B1 1 B1 -> 2 B1 2 B1 (+-+-) 3 -0.03006923 3 A1 3 A1 -> 6 A1 6 A1 (+-+-) 4 -0.02728934 1 B2 3 A1 -> 2 B2 6 A1 (+-+-) 5 -0.02681707 1 B2 1 B1 -> 2 B2 4 B1 (+-+-) 6 -0.02662015 1 B1 1 B1 -> 4 B1 4 B1 (+-+-) 7 -0.02590513 1 B2 1 B1 -> 2 B2 2 B1 (+-+-) 8 -0.02464167 1 B2 3 A1 -> 2 B2 6 A1 (++++) 9 -0.02401654 1 B1 1 B1 -> 3 B1 3 B1 (+-+-) 10 -0.02331350 1 B2 1 B1 -> 2 B2 2 B1 (++++) RHF energy [au]: -76.009903802665 MP2 correlation energy [au]: -0.189331969803 MP2 energy [au]: -76.199235772468 D1(MP2) = 0.00761315 S2 matrix 1-norm = 0.00784022 S2 matrix inf-norm = 0.01403351 S2 diagnostic = 0.00409009 Largest S2 values (unique determinants): 1 -0.00602255 3 A1 -> 4 A1 2 0.00572139 1 B2 -> 2 B2 3 -0.00558826 1 B1 -> 4 B1 4 0.00400580 1 B1 -> 2 B1 5 -0.00286416 1 B1 -> 5 B1 6 0.00282521 2 A1 -> 6 A1 7 0.00246382 3 A1 -> 5 A1 8 0.00240985 2 A1 -> 10 A1 9 0.00231351 2 A1 -> 5 A1 10 -0.00230717 3 A1 -> 9 A1 D2(MP1) = 0.10714023 CPHF: iter = 1 rms(P) = 0.0036965045 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0015314579 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0002169999 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000322457 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000061608 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000006783 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000407 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000029 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 -0.0000000000 -0.0009090461 2 H -0.0017201723 -0.0000000000 0.0004545230 3 H 0.0017201723 0.0000000000 0.0004545230 Max Gradient : 0.0017201723 0.0001000000 no Max Displacement : 0.0058239871 0.0001000000 no Gradient*Displace: 0.0000178828 0.0001000000 yes taking step of size 0.007423 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 0.0000000000 0.3976514274] 2 H [ 0.7633649237 0.0000000000 -0.1988257137] 3 H [ -0.7633649237 -0.0000000000 -0.1988257137] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65117 Minimum orthogonalization residual = 0.0227099 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 9736 Bytes Total memory used per node: 159064 Bytes Memory required for one pass: 159064 Bytes Minimum memory required: 56920 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 19 8 6 nocc nvir nfzc nfzv 5 14 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 236328 bytes integral cache = 31760632 bytes nuclear repulsion energy = 9.0864077430 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65117 Minimum orthogonalization residual = 0.0227099 19108 integrals iter 1 energy = -76.0097812776 delta = 2.09996e-01 19108 integrals iter 2 energy = -76.0097915391 delta = 3.54040e-04 19108 integrals iter 3 energy = -76.0097919095 delta = 8.07400e-05 19108 integrals iter 4 energy = -76.0097919701 delta = 2.55235e-05 19108 integrals iter 5 energy = -76.0097919768 delta = 9.04247e-06 19108 integrals iter 6 energy = -76.0097919776 delta = 4.02525e-06 19108 integrals iter 7 energy = -76.0097919777 delta = 7.72974e-07 19108 integrals iter 8 energy = -76.0097919777 delta = 1.62678e-07 19108 integrals iter 9 energy = -76.0097919777 delta = 4.76440e-08 HOMO is 1 B2 = -0.497347 LUMO is 4 A1 = 0.208163 total scf energy = -76.0097919777 Memory used for integral intermediates: 823288 Bytes Memory used for integral storage: 15518560 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 -0.04777064 1 B2 1 B2 -> 2 B2 2 B2 (+-+-) 2 -0.03445295 1 B1 1 B1 -> 2 B1 2 B1 (+-+-) 3 -0.03160512 3 A1 3 A1 -> 6 A1 6 A1 (+-+-) 4 -0.02825792 1 B2 3 A1 -> 2 B2 6 A1 (+-+-) 5 -0.02679792 1 B2 1 B1 -> 2 B2 4 B1 (+-+-) 6 -0.02656401 1 B1 1 B1 -> 4 B1 4 B1 (+-+-) 7 -0.02593526 1 B2 1 B1 -> 2 B2 2 B1 (+-+-) 8 -0.02534163 1 B2 3 A1 -> 2 B2 6 A1 (++++) 9 -0.02402789 1 B1 1 B1 -> 3 B1 3 B1 (+-+-) 10 -0.02334375 1 B2 1 B1 -> 2 B2 2 B1 (++++) RHF energy [au]: -76.009791977676 MP2 correlation energy [au]: -0.189452115890 MP2 energy [au]: -76.199244093566 D1(MP2) = 0.00762581 S2 matrix 1-norm = 0.00786310 S2 matrix inf-norm = 0.01405521 S2 diagnostic = 0.00409823 Largest S2 values (unique determinants): 1 -0.00604327 3 A1 -> 4 A1 2 0.00572383 1 B2 -> 2 B2 3 -0.00561216 1 B1 -> 4 B1 4 0.00398445 1 B1 -> 2 B1 5 0.00294963 2 A1 -> 6 A1 6 -0.00287785 1 B1 -> 5 B1 7 0.00246353 3 A1 -> 5 A1 8 0.00241441 2 A1 -> 10 A1 9 -0.00232048 3 A1 -> 9 A1 10 0.00216006 2 A1 -> 5 A1 D2(MP1) = 0.10726150 CPHF: iter = 1 rms(P) = 0.0036963145 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0015329036 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0002178635 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000323429 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000061630 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000006830 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000410 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000030 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 -0.0000000000 0.0002335756 2 H 0.0001526899 -0.0000000000 -0.0001167878 3 H -0.0001526899 0.0000000000 -0.0001167878 Max Gradient : 0.0002335756 0.0001000000 no Max Displacement : 0.0002408264 0.0001000000 no Gradient*Displace: 0.0000001506 0.0001000000 yes taking step of size 0.000580 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 0.0000000000 0.3975239876] 2 H [ 0.7632501911 0.0000000000 -0.1987619938] 3 H [ -0.7632501911 -0.0000000000 -0.1987619938] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65162 Minimum orthogonalization residual = 0.0227022 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 9736 Bytes Total memory used per node: 159064 Bytes Memory required for one pass: 159064 Bytes Minimum memory required: 56920 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 19 8 6 nocc nvir nfzc nfzv 5 14 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 236328 bytes integral cache = 31760632 bytes nuclear repulsion energy = 9.0883376499 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65162 Minimum orthogonalization residual = 0.0227022 19108 integrals iter 1 energy = -76.0098096348 delta = 2.09995e-01 19108 integrals iter 2 energy = -76.0098097259 delta = 4.80995e-05 19108 integrals iter 3 energy = -76.0098097324 delta = 1.12204e-05 19108 integrals iter 4 energy = -76.0098097341 delta = 4.58431e-06 19108 integrals iter 5 energy = -76.0098097342 delta = 1.62539e-06 19108 integrals iter 6 energy = -76.0098097343 delta = 8.50801e-07 19108 integrals iter 7 energy = -76.0098097343 delta = 7.99899e-08 19108 integrals iter 8 energy = -76.0098097343 delta = 1.47516e-08 HOMO is 1 B2 = -0.497357 LUMO is 4 A1 = 0.208210 total scf energy = -76.0098097343 Memory used for integral intermediates: 823288 Bytes Memory used for integral storage: 15518560 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 -0.04777045 1 B2 1 B2 -> 2 B2 2 B2 (+-+-) 2 -0.03443121 1 B1 1 B1 -> 2 B1 2 B1 (+-+-) 3 -0.03152315 3 A1 3 A1 -> 6 A1 6 A1 (+-+-) 4 -0.02820914 1 B2 3 A1 -> 2 B2 6 A1 (+-+-) 5 0.02679860 1 B2 1 B1 -> 2 B2 4 B1 (+-+-) 6 -0.02656754 1 B1 1 B1 -> 4 B1 4 B1 (+-+-) 7 0.02592927 1 B2 1 B1 -> 2 B2 2 B1 (+-+-) 8 -0.02530620 1 B2 3 A1 -> 2 B2 6 A1 (++++) 9 -0.02402419 1 B1 1 B1 -> 3 B1 3 B1 (+-+-) 10 0.02333789 1 B2 1 B1 -> 2 B2 2 B1 (++++) RHF energy [au]: -76.009809734271 MP2 correlation energy [au]: -0.189434431303 MP2 energy [au]: -76.199244165574 D1(MP2) = 0.00762276 S2 matrix 1-norm = 0.00786207 S2 matrix inf-norm = 0.01405054 S2 diagnostic = 0.00409663 Largest S2 values (unique determinants): 1 -0.00603932 3 A1 -> 4 A1 2 0.00572280 1 B2 -> 2 B2 3 0.00560803 1 B1 -> 4 B1 4 -0.00398595 1 B1 -> 2 B1 5 0.00294154 2 A1 -> 6 A1 6 -0.00287569 1 B1 -> 5 B1 7 0.00246474 3 A1 -> 5 A1 8 0.00241412 2 A1 -> 10 A1 9 -0.00231853 3 A1 -> 9 A1 10 0.00216821 2 A1 -> 5 A1 D2(MP1) = 0.10723984 CPHF: iter = 1 rms(P) = 0.0036968002 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0015329761 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0002176728 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000323176 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000061603 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000006820 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000410 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000030 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 -0.0000000000 -0.0000160780 2 H -0.0000027193 -0.0000000000 0.0000080390 3 H 0.0000027193 0.0000000000 0.0000080390 Max Gradient : 0.0000160780 0.0001000000 yes Max Displacement : 0.0000333342 0.0001000000 yes Gradient*Displace: 0.0000000007 0.0001000000 yes All convergence criteria have been met. The optimization has converged. Value of the MolecularEnergy: -76.1992441656 MBPT2: Function Parameters: value_accuracy = 1.709729e-07 (1.000000e-06) (computed) gradient_accuracy = 0.000000e+00 (2.052487e-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 0.3975239876] 2 H [ 0.7632501911 0.0000000000 -0.1987619938] 3 H [ -0.7632501911 -0.0000000000 -0.1987619938] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.96856 1 2 O-H STRE s2 0.96856 1 3 O-H Bends: BEND b1 104.00284 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 = 1.709729e-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 0.3975239876] 2 H [ 0.7632501911 0.0000000000 -0.1987619938] 3 H [ -0.7632501911 -0.0000000000 -0.1987619938] } ) 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_mp200631gsc2vopt.in" were ignored: mpqc:mole:reference:guess_wavefunction:multiplicity mpqc:mole:reference:multiplicity CPU Wall mpqc: 2.67 2.78 calc: 2.49 2.59 mp2-mem: 2.45 2.54 Laj: 0.12 0.14 make_gmat for Laj: 0.08 0.11 gmat: 0.08 0.11 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.05 0.05 make_gmat for Wkj: 0.01 0.04 gmat: 0.01 0.04 cphf: 0.34 0.33 gmat: 0.29 0.28 hcore contrib.: 0.05 0.05 mp2 passes: 0.57 0.59 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.: 0.25 0.28 4. q.t.: 0.00 0.01 Pab and Wab: 0.03 0.01 Pkj and Wkj: 0.00 0.01 Waj and Laj: 0.01 0.01 compute ecorr: 0.00 0.00 divide (ia|jb)'s: 0.00 0.00 erep+1.qt+2.qt: 0.26 0.25 overlap contrib.: 0.00 0.01 sep 2PDM contrib.: 0.18 0.22 vector: 0.66 0.68 density: 0.01 0.02 evals: 0.02 0.04 extrap: 0.01 0.06 fock: 0.50 0.44 accum: 0.00 0.00 ao_gmat: 0.20 0.15 start thread: 0.15 0.13 stop thread: 0.01 0.01 init pmax: 0.00 0.00 local data: 0.01 0.01 setup: 0.09 0.12 sum: 0.00 0.00 symm: 0.16 0.14 input: 0.18 0.19 vector: 0.04 0.04 density: 0.01 0.00 evals: 0.00 0.00 extrap: 0.00 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 13:35:50 2002