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 13:35:18 2002 Using ProcMessageGrp for message passing (number of nodes = 1). Using PthreadThreadGrp for threading (number of threads = 2). Using ProcMemoryGrp for distributed shared memory. Total number of processors = 2 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv. IntCoorGen: generated 3 coordinates. Forming optimization coordinates: SymmMolecularCoor::form_variable_coordinates() expected 3 coordinates found 2 variable coordinates found 0 constant coordinates Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. CLSCF::init: total charge = 0 docc = [ 5 ] nbasis = 7 CLSCF::init: total charge = 0 docc = [ 5 ] nbasis = 7 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 Molecular formula H2O MPQC options: matrixkit = filename = h2ofrq_mp200sto3gc1optfrq restart_file = h2ofrq_mp200sto3gc1optfrq.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: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 Using guess wavefunction as starting vector SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes Starting from core Hamiltonian guess nuclear repulsion energy = 9.1571164588 733 integrals iter 1 energy = -74.6468200575 delta = 7.47196e-01 733 integrals iter 2 energy = -74.9403205745 delta = 2.23216e-01 733 integrals iter 3 energy = -74.9595428818 delta = 6.69340e-02 733 integrals iter 4 energy = -74.9606520926 delta = 2.02576e-02 733 integrals iter 5 energy = -74.9607020706 delta = 4.09811e-03 733 integrals iter 6 energy = -74.9607024821 delta = 3.66040e-04 733 integrals iter 7 energy = -74.9607024827 delta = 1.47732e-05 HOMO is 5 A = -0.386942 LUMO is 6 A = 0.592900 total scf energy = -74.9607024827 nuclear repulsion energy = 9.1571164588 733 integrals iter 1 energy = -74.9607024827 delta = 7.72168e-01 733 integrals iter 2 energy = -74.9607024827 delta = 6.14966e-10 HOMO is 5 A = -0.386942 LUMO is 6 A = 0.592900 total scf energy = -74.9607024827 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Begin third and fourth q.b.t. working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.05481866 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.03186323 4 A 4 A -> 6 A 6 A (+-+-) 3 -0.03140095 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03056878 3 A 3 A -> 6 A 6 A (+-+-) 5 -0.02802046 4 A 4 A -> 7 A 7 A (+-+-) 6 -0.02720709 2 A 2 A -> 6 A 6 A (+-+-) 7 -0.02397865 3 A 2 A -> 7 A 6 A (+-+-) 8 -0.02153057 4 A 2 A -> 6 A 6 A (+-+-) 9 -0.01973867 5 A 5 A -> 6 A 6 A (+-+-) 10 -0.01868584 4 A 3 A -> 7 A 6 A (+-+-) RHF energy [au]: -74.960702482710 MP2 correlation energy [au]: -0.035043444833 MP2 energy [au]: -74.995745927543 D1(MP2) = 0.00619445 S2 matrix 1-norm = 0.00705024 S2 matrix inf-norm = 0.00612560 S2 diagnostic = 0.00213415 Largest S2 values (unique determinants): 1 0.00612560 4 A -> 6 A 2 0.00267857 3 A -> 7 A 3 0.00092097 2 A -> 6 A 4 0.00000367 1 A -> 6 A 5 -0.00000000 4 A -> 7 A 6 -0.00000000 2 A -> 7 A 7 0.00000000 3 A -> 6 A 8 0.00000000 1 A -> 7 A 9 0.00000000 5 A -> 6 A 10 0.00000000 5 A -> 7 A D2(MP1) = 0.07895280 CPHF: iter = 1 rms(P) = 0.0027245993 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0001461834 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000006031 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 0.0000000000 -0.1043510724 2 H -0.0273216636 0.0000000000 0.0521755362 3 H 0.0273216636 0.0000000000 0.0521755362 Max Gradient : 0.1043510724 0.0001000000 no Max Displacement : 0.1488884722 0.0001000000 no Gradient*Displace: 0.0238906106 0.0001000000 no taking step of size 0.273518 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 -0.0000000000 0.4481613361] 2 H [ 0.7896469990 0.0000000000 -0.2240806681] 3 H [ -0.7896469990 0.0000000000 -0.2240806681] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.85038 Minimum orthogonalization residual = 0.3942 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 8.4994987009 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.85038 Minimum orthogonalization residual = 0.3942 733 integrals iter 1 energy = -74.9508187755 delta = 7.64023e-01 733 integrals iter 2 energy = -74.9599802803 delta = 4.28595e-02 733 integrals iter 3 energy = -74.9611578756 delta = 1.56935e-02 733 integrals iter 4 energy = -74.9613241417 delta = 7.41494e-03 733 integrals iter 5 energy = -74.9613298663 delta = 1.10539e-03 733 integrals iter 6 energy = -74.9613301112 delta = 2.72229e-04 733 integrals iter 7 energy = -74.9613301112 delta = 1.51422e-06 HOMO is 5 A = -0.391482 LUMO is 6 A = 0.539403 total scf energy = -74.9613301112 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Begin third and fourth q.b.t. working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.06536758 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.04381986 4 A 4 A -> 6 A 6 A (+-+-) 3 0.04247479 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03283815 4 A 4 A -> 7 A 7 A (+-+-) 5 -0.03148362 3 A 3 A -> 6 A 6 A (+-+-) 6 -0.02786036 2 A 2 A -> 6 A 6 A (+-+-) 7 -0.02406719 3 A 2 A -> 7 A 6 A (+-+-) 8 0.02235936 4 A 3 A -> 7 A 6 A (+-+-) 9 0.02150448 4 A 2 A -> 6 A 6 A (+-+-) 10 -0.02011542 4 A 3 A -> 7 A 6 A (++++) RHF energy [au]: -74.961330111246 MP2 correlation energy [au]: -0.043544241417 MP2 energy [au]: -75.004874352663 D1(MP2) = 0.00745342 S2 matrix 1-norm = 0.00784567 S2 matrix inf-norm = 0.00744272 S2 diagnostic = 0.00258124 Largest S2 values (unique determinants): 1 -0.00744272 4 A -> 6 A 2 0.00332784 3 A -> 7 A 3 -0.00039919 2 A -> 6 A 4 -0.00000376 1 A -> 6 A 5 -0.00000000 4 A -> 7 A 6 -0.00000000 3 A -> 6 A 7 0.00000000 2 A -> 7 A 8 -0.00000000 5 A -> 7 A 9 -0.00000000 5 A -> 6 A 10 -0.00000000 1 A -> 7 A D2(MP1) = 0.09410996 CPHF: iter = 1 rms(P) = 0.0037342977 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0004164707 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000000711 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 0.0000000000 0.0198561222 2 H 0.0216675571 0.0000000000 -0.0099280611 3 H -0.0216675571 -0.0000000000 -0.0099280611 Max Gradient : 0.0216675571 0.0001000000 no Max Displacement : 0.0663291257 0.0001000000 no Gradient*Displace: 0.0026380642 0.0001000000 no taking step of size 0.080566 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 -0.0000000000 0.4523599771] 2 H [ 0.7545471347 0.0000000000 -0.2261799886] 3 H [ -0.7545471347 0.0000000000 -0.2261799886] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.88917 Minimum orthogonalization residual = 0.380095 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 8.6942610115 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.88917 Minimum orthogonalization residual = 0.380095 733 integrals iter 1 energy = -74.9637391968 delta = 7.80779e-01 733 integrals iter 2 energy = -74.9640405302 delta = 6.14673e-03 733 integrals iter 3 energy = -74.9640585642 delta = 1.25046e-03 733 integrals iter 4 energy = -74.9640601070 delta = 4.58261e-04 733 integrals iter 5 energy = -74.9640602204 delta = 1.54118e-04 733 integrals iter 6 energy = -74.9640602311 delta = 6.51272e-05 733 integrals iter 7 energy = -74.9640602311 delta = 6.88700e-09 HOMO is 5 A = -0.393978 LUMO is 6 A = 0.563648 total scf energy = -74.9640602311 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Begin third and fourth q.b.t. working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.06422900 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.04146946 4 A 4 A -> 6 A 6 A (+-+-) 3 -0.04079456 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03244808 4 A 4 A -> 7 A 7 A (+-+-) 5 -0.02939765 3 A 3 A -> 6 A 6 A (+-+-) 6 -0.02775642 2 A 2 A -> 6 A 6 A (+-+-) 7 0.02386669 3 A 2 A -> 7 A 6 A (+-+-) 8 -0.02087254 4 A 3 A -> 7 A 6 A (+-+-) 9 0.02067151 4 A 2 A -> 6 A 6 A (+-+-) 10 0.01992201 4 A 3 A -> 7 A 6 A (++++) RHF energy [au]: -74.964060231058 MP2 correlation energy [au]: -0.042013329982 MP2 energy [au]: -75.006073561040 D1(MP2) = 0.00682638 S2 matrix 1-norm = 0.00721903 S2 matrix inf-norm = 0.00681468 S2 diagnostic = 0.00241892 Largest S2 values (unique determinants): 1 -0.00681468 4 A -> 6 A 2 -0.00345145 3 A -> 7 A 3 -0.00039943 2 A -> 6 A 4 -0.00000492 1 A -> 6 A 5 -0.00000000 4 A -> 7 A 6 -0.00000000 2 A -> 7 A 7 0.00000000 3 A -> 6 A 8 -0.00000000 5 A -> 6 A 9 0.00000000 5 A -> 7 A 10 -0.00000000 1 A -> 7 A D2(MP1) = 0.09184844 CPHF: iter = 1 rms(P) = 0.0033350279 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0003843243 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000000415 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 -0.0000000000 0.0051437290 2 H -0.0017318901 0.0000000000 -0.0025718645 3 H 0.0017318901 -0.0000000000 -0.0025718645 Max Gradient : 0.0051437290 0.0001000000 no Max Displacement : 0.0120367589 0.0001000000 no Gradient*Displace: 0.0001341252 0.0001000000 no taking step of size 0.022750 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 -0.0000000000 0.4460204515] 2 H [ 0.7609167137 -0.0000000000 -0.2230102257] 3 H [ -0.7609167137 -0.0000000000 -0.2230102257] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.88624 Minimum orthogonalization residual = 0.378909 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 8.7041635390 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.88624 Minimum orthogonalization residual = 0.378909 733 integrals iter 1 energy = -74.9644790370 delta = 7.79397e-01 733 integrals iter 2 energy = -74.9645130048 delta = 2.48642e-03 733 integrals iter 3 energy = -74.9645209615 delta = 1.56206e-03 733 integrals iter 4 energy = -74.9645211818 delta = 2.67611e-04 733 integrals iter 5 energy = -74.9645211846 delta = 2.41857e-05 731 integrals iter 6 energy = -74.9645211847 delta = 3.27924e-06 733 integrals iter 7 energy = -74.9645211847 delta = 2.81283e-09 HOMO is 5 A = -0.393301 LUMO is 6 A = 0.563442 total scf energy = -74.9645211847 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Begin third and fourth q.b.t. working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.06361788 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.04097219 4 A 4 A -> 6 A 6 A (+-+-) 3 -0.04027476 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03218469 4 A 4 A -> 7 A 7 A (+-+-) 5 -0.02971002 3 A 3 A -> 6 A 6 A (+-+-) 6 -0.02772181 2 A 2 A -> 6 A 6 A (+-+-) 7 0.02390237 3 A 2 A -> 7 A 6 A (+-+-) 8 -0.02089459 4 A 3 A -> 7 A 6 A (+-+-) 9 0.02085036 4 A 2 A -> 6 A 6 A (+-+-) 10 0.01938017 4 A 3 A -> 7 A 6 A (++++) RHF energy [au]: -74.964521184694 MP2 correlation energy [au]: -0.041614799011 MP2 energy [au]: -75.006135983705 D1(MP2) = 0.00684648 S2 matrix 1-norm = 0.00713651 S2 matrix inf-norm = 0.00684027 S2 diagnostic = 0.00240986 Largest S2 values (unique determinants): 1 -0.00684027 4 A -> 6 A 2 -0.00334662 3 A -> 7 A 3 -0.00029155 2 A -> 6 A 4 -0.00000469 1 A -> 6 A 5 -0.00000000 4 A -> 7 A 6 0.00000000 3 A -> 6 A 7 0.00000000 2 A -> 7 A 8 -0.00000000 5 A -> 6 A 9 0.00000000 5 A -> 7 A 10 -0.00000000 1 A -> 7 A D2(MP1) = 0.09111578 CPHF: iter = 1 rms(P) = 0.0033314085 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0003659506 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000000267 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 0.0000000000 -0.0005227565 2 H -0.0000161327 -0.0000000000 0.0002613783 3 H 0.0000161327 -0.0000000000 0.0002613783 Max Gradient : 0.0005227565 0.0001000000 no Max Displacement : 0.0008612775 0.0001000000 no Gradient*Displace: 0.0000006595 0.0001000000 yes taking step of size 0.001516 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 -0.0000000000 0.4464762200] 2 H [ 0.7606568325 -0.0000000000 -0.2232381100] 3 H [ -0.7606568325 -0.0000000000 -0.2232381100] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.88621 Minimum orthogonalization residual = 0.379085 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 8.7021675375 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.88621 Minimum orthogonalization residual = 0.379085 733 integrals iter 1 energy = -74.9644822329 delta = 7.78480e-01 733 integrals iter 2 energy = -74.9644824367 delta = 2.03721e-04 733 integrals iter 3 energy = -74.9644824746 delta = 9.55177e-05 733 integrals iter 4 energy = -74.9644824781 delta = 3.46343e-05 733 integrals iter 5 energy = -74.9644824782 delta = 3.92881e-06 733 integrals iter 6 energy = -74.9644824782 delta = 6.15922e-07 HOMO is 5 A = -0.393337 LUMO is 6 A = 0.563311 total scf energy = -74.9644824782 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Begin third and fourth q.b.t. working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.06367087 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.04102349 4 A 4 A -> 6 A 6 A (+-+-) 3 -0.04032414 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03220711 4 A 4 A -> 7 A 7 A (+-+-) 5 -0.02969912 3 A 3 A -> 6 A 6 A (+-+-) 6 -0.02772497 2 A 2 A -> 6 A 6 A (+-+-) 7 0.02390095 3 A 2 A -> 7 A 6 A (+-+-) 8 -0.02090227 4 A 3 A -> 7 A 6 A (+-+-) 9 0.02084208 4 A 2 A -> 6 A 6 A (+-+-) 10 0.01942186 4 A 3 A -> 7 A 6 A (++++) RHF energy [au]: -74.964482478211 MP2 correlation energy [au]: -0.041653832420 MP2 energy [au]: -75.006136310631 D1(MP2) = 0.00684862 S2 matrix 1-norm = 0.00714639 S2 matrix inf-norm = 0.00684206 S2 diagnostic = 0.00241141 Largest S2 values (unique determinants): 1 -0.00684206 4 A -> 6 A 2 -0.00335344 3 A -> 7 A 3 -0.00029963 2 A -> 6 A 4 -0.00000470 1 A -> 6 A 5 0.00000000 3 A -> 6 A 6 -0.00000000 2 A -> 7 A 7 -0.00000000 4 A -> 7 A 8 -0.00000000 1 A -> 7 A 9 0.00000000 5 A -> 7 A 10 -0.00000000 5 A -> 6 A D2(MP1) = 0.09118486 CPHF: iter = 1 rms(P) = 0.0033340799 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0003675127 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000000215 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 0.0000000000 0.0000140350 2 H 0.0000126351 0.0000000000 -0.0000070175 3 H -0.0000126351 -0.0000000000 -0.0000070175 Max Gradient : 0.0000140350 0.0001000000 yes Max Displacement : 0.0000301392 0.0001000000 yes Gradient*Displace: 0.0000000009 0.0001000000 yes All convergence criteria have been met. The optimization has converged. Value of the MolecularEnergy: -75.0061363106 The external rank is 6 Computing molecular hessian from 7 displacements: Starting at displacement: 0 Hessian options: displacement: 0.01 bohr gradient_accuracy: 1e-05 au eliminate_cubic_terms: yes only_totally_symmetric: no Beginning displacement 0: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.88621 Minimum orthogonalization residual = 0.379085 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 8.7021675375 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.88621 Minimum orthogonalization residual = 0.379085 733 integrals iter 1 energy = -74.9644824782 delta = 7.78557e-01 733 integrals iter 2 energy = -74.9644824782 delta = 1.36798e-15 HOMO is 5 A = -0.393337 LUMO is 6 A = 0.563311 total scf energy = -74.9644824782 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Begin third and fourth q.b.t. working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.06367087 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.04102349 4 A 4 A -> 6 A 6 A (+-+-) 3 -0.04032414 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03220711 4 A 4 A -> 7 A 7 A (+-+-) 5 -0.02969912 3 A 3 A -> 6 A 6 A (+-+-) 6 -0.02772497 2 A 2 A -> 6 A 6 A (+-+-) 7 0.02390095 3 A 2 A -> 7 A 6 A (+-+-) 8 -0.02090227 4 A 3 A -> 7 A 6 A (+-+-) 9 0.02084208 4 A 2 A -> 6 A 6 A (+-+-) 10 0.01942186 4 A 3 A -> 7 A 6 A (++++) RHF energy [au]: -74.964482478210 MP2 correlation energy [au]: -0.041653832420 MP2 energy [au]: -75.006136310631 D1(MP2) = 0.00684862 S2 matrix 1-norm = 0.00714639 S2 matrix inf-norm = 0.00684206 S2 diagnostic = 0.00241141 Largest S2 values (unique determinants): 1 -0.00684206 4 A -> 6 A 2 -0.00335344 3 A -> 7 A 3 -0.00029963 2 A -> 6 A 4 -0.00000470 1 A -> 6 A 5 -0.00000000 4 A -> 7 A 6 0.00000000 3 A -> 6 A 7 0.00000000 2 A -> 7 A 8 -0.00000000 5 A -> 6 A 9 0.00000000 5 A -> 7 A 10 -0.00000000 1 A -> 7 A D2(MP1) = 0.09118486 CPHF: iter = 1 rms(P) = 0.0033340799 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0003675127 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000000215 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 0.0000000000 0.0000140350 2 H 0.0000126351 -0.0000000000 -0.0000070175 3 H -0.0000126351 -0.0000000000 -0.0000070175 Beginning displacement 1: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.88311 Minimum orthogonalization residual = 0.379967 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 8.6885111263 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.88311 Minimum orthogonalization residual = 0.379967 733 integrals iter 1 energy = -74.9643665796 delta = 7.78430e-01 733 integrals iter 2 energy = -74.9643762880 delta = 8.88466e-04 733 integrals iter 3 energy = -74.9643769078 delta = 2.51154e-04 733 integrals iter 4 energy = -74.9643769555 delta = 8.83406e-05 733 integrals iter 5 energy = -74.9643769582 delta = 2.77534e-05 733 integrals iter 6 energy = -74.9643769583 delta = 4.53044e-06 733 integrals iter 7 energy = -74.9643769583 delta = 5.78133e-07 733 integrals iter 8 energy = -74.9643769583 delta = 1.73384e-07 733 integrals iter 9 energy = -74.9643769583 delta = 1.04820e-08 HOMO is 5 A = -0.393090 LUMO is 6 A = 0.561420 total scf energy = -74.9643769583 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Begin third and fourth q.b.t. working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.06366996 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.04117606 4 A 4 A -> 6 A 6 A (+-+-) 3 -0.04035043 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03219221 4 A 4 A -> 7 A 7 A (+-+-) 5 -0.02990359 3 A 3 A -> 6 A 6 A (+-+-) 6 -0.02771841 2 A 2 A -> 6 A 6 A (+-+-) 7 0.02388664 3 A 2 A -> 7 A 6 A (+-+-) 8 -0.02096024 4 A 3 A -> 7 A 6 A (+-+-) 9 0.02089694 4 A 2 A -> 6 A 6 A (+-+-) 10 0.01939019 4 A 3 A -> 7 A 6 A (++++) RHF energy [au]: -74.964376958282 MP2 correlation energy [au]: -0.041730803958 MP2 energy [au]: -75.006107762240 D1(MP2) = 0.00689441 S2 matrix 1-norm = 0.00726613 S2 matrix inf-norm = 0.00703784 S2 diagnostic = 0.00242214 Largest S2 values (unique determinants): 1 -0.00688660 4 A -> 6 A 2 -0.00333577 3 A -> 7 A 3 -0.00029113 2 A -> 6 A 4 0.00015124 4 A -> 7 A 5 -0.00008380 3 A -> 6 A 6 -0.00001122 2 A -> 7 A 7 -0.00000459 1 A -> 6 A 8 0.00000017 1 A -> 7 A 9 -0.00000000 5 A -> 6 A 10 0.00000000 5 A -> 7 A D2(MP1) = 0.09131712 CPHF: iter = 1 rms(P) = 0.0033613909 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0003681602 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000003909 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000207 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000000015 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0048799406 -0.0000000000 0.0007356636 2 H -0.0005095053 0.0000000000 0.0017686842 3 H -0.0043704354 -0.0000000000 -0.0025043478 Beginning displacement 2: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.88633 Minimum orthogonalization residual = 0.379734 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 8.6939359386 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.88633 Minimum orthogonalization residual = 0.379734 733 integrals iter 1 energy = -74.9642475896 delta = 7.78436e-01 733 integrals iter 2 energy = -74.9642564765 delta = 1.09289e-03 733 integrals iter 3 energy = -74.9642583651 delta = 6.81815e-04 733 integrals iter 4 energy = -74.9642584548 delta = 1.82099e-04 733 integrals iter 5 energy = -74.9642584554 delta = 1.12371e-05 733 integrals iter 6 energy = -74.9642584554 delta = 1.04644e-06 733 integrals iter 7 energy = -74.9642584554 delta = 3.16863e-07 733 integrals iter 8 energy = -74.9642584554 delta = 6.61482e-08 HOMO is 5 A = -0.393528 LUMO is 6 A = 0.562648 total scf energy = -74.9642584554 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Begin third and fourth q.b.t. working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.06384875 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.04131284 4 A 4 A -> 6 A 6 A (+-+-) 3 -0.04044322 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03226761 4 A 4 A -> 7 A 7 A (+-+-) 5 -0.02969627 3 A 3 A -> 6 A 6 A (+-+-) 6 -0.02771455 2 A 2 A -> 6 A 6 A (+-+-) 7 0.02382350 3 A 2 A -> 7 A 6 A (+-+-) 8 -0.02082291 4 A 3 A -> 7 A 6 A (+-+-) 9 0.02075316 4 A 2 A -> 6 A 6 A (+-+-) 10 0.01962031 4 A 3 A -> 7 A 6 A (++++) RHF energy [au]: -74.964258455386 MP2 correlation energy [au]: -0.041833649435 MP2 energy [au]: -75.006092104820 D1(MP2) = 0.00685601 S2 matrix 1-norm = 0.00731166 S2 matrix inf-norm = 0.00706399 S2 diagnostic = 0.00241821 Largest S2 values (unique determinants): 1 -0.00684408 4 A -> 6 A 2 -0.00338484 3 A -> 7 A 3 -0.00033945 2 A -> 6 A 4 0.00021991 4 A -> 7 A 5 -0.00012339 3 A -> 6 A 6 -0.00001412 2 A -> 7 A 7 -0.00000475 1 A -> 6 A 8 0.00000024 1 A -> 7 A 9 -0.00000000 5 A -> 6 A 10 0.00000000 5 A -> 7 A D2(MP1) = 0.09156063 CPHF: iter = 1 rms(P) = 0.0033448014 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0003749243 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000005463 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000267 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000000012 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0069068987 -0.0000000000 0.0023940845 2 H -0.0034915174 0.0000000000 0.0018572904 3 H -0.0034153813 -0.0000000000 -0.0042513749 Beginning displacement 3: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.89084 Minimum orthogonalization residual = 0.375915 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 8.7424353726 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.89084 Minimum orthogonalization residual = 0.375915 733 integrals iter 1 energy = -74.9648832966 delta = 7.79536e-01 733 integrals iter 2 energy = -74.9649355542 delta = 3.24751e-03 733 integrals iter 3 energy = -74.9649421022 delta = 1.18353e-03 733 integrals iter 4 energy = -74.9649429355 delta = 5.21698e-04 733 integrals iter 5 energy = -74.9649429638 delta = 8.18713e-05 733 integrals iter 6 energy = -74.9649429647 delta = 1.56402e-05 733 integrals iter 7 energy = -74.9649429647 delta = 4.10563e-07 733 integrals iter 8 energy = -74.9649429647 delta = 1.76841e-07 733 integrals iter 9 energy = -74.9649429647 delta = 1.10715e-08 HOMO is 5 A = -0.393309 LUMO is 6 A = 0.567185 total scf energy = -74.9649429647 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Begin third and fourth q.b.t. working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.06306095 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.04032609 4 A 4 A -> 6 A 6 A (+-+-) 3 -0.03968165 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03195586 4 A 4 A -> 7 A 7 A (+-+-) 5 -0.02958045 3 A 3 A -> 6 A 6 A (+-+-) 6 -0.02767953 2 A 2 A -> 6 A 6 A (+-+-) 7 0.02387570 3 A 2 A -> 7 A 6 A (+-+-) 8 0.02081261 4 A 2 A -> 6 A 6 A (+-+-) 9 -0.02065033 4 A 3 A -> 7 A 6 A (+-+-) 10 -0.01927543 5 A 5 A -> 6 A 6 A (+-+-) RHF energy [au]: -74.964942964676 MP2 correlation energy [au]: -0.041142234783 MP2 energy [au]: -75.006085199459 D1(MP2) = 0.00676321 S2 matrix 1-norm = 0.00704620 S2 matrix inf-norm = 0.00685328 S2 diagnostic = 0.00238055 Largest S2 values (unique determinants): 1 -0.00675868 4 A -> 6 A 2 -0.00330547 3 A -> 7 A 3 -0.00022859 2 A -> 6 A 4 0.00009461 4 A -> 7 A 5 -0.00005420 3 A -> 6 A 6 -0.00000813 2 A -> 7 A 7 -0.00000474 1 A -> 6 A 8 0.00000011 1 A -> 7 A 9 0.00000000 5 A -> 7 A 10 -0.00000000 5 A -> 6 A D2(MP1) = 0.09033517 CPHF: iter = 1 rms(P) = 0.0032687396 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0003506043 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000002499 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000238 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000000019 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0032142753 0.0000000000 -0.0067673015 2 H -0.0046697986 0.0000000000 0.0047965612 3 H 0.0014555234 -0.0000000000 0.0019707403 Beginning displacement 4: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.88933 Minimum orthogonalization residual = 0.3781 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 8.7159262535 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.88933 Minimum orthogonalization residual = 0.3781 733 integrals iter 1 energy = -74.9644790901 delta = 7.77821e-01 733 integrals iter 2 energy = -74.9645227507 delta = 2.51066e-03 733 integrals iter 3 energy = -74.9645274296 delta = 9.26823e-04 733 integrals iter 4 energy = -74.9645279734 delta = 4.04332e-04 733 integrals iter 5 energy = -74.9645279930 delta = 7.19177e-05 733 integrals iter 6 energy = -74.9645279935 delta = 1.08759e-05 733 integrals iter 7 energy = -74.9645279935 delta = 1.03372e-06 733 integrals iter 8 energy = -74.9645279935 delta = 3.06997e-07 733 integrals iter 9 energy = -74.9645279935 delta = 1.72308e-08 HOMO is 5 A = -0.393587 LUMO is 6 A = 0.565018 total scf energy = -74.9645279935 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Begin third and fourth q.b.t. working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.06360549 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.04092883 4 A 4 A -> 6 A 6 A (+-+-) 3 -0.04019584 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03217949 4 A 4 A -> 7 A 7 A (+-+-) 5 -0.02955521 3 A 3 A -> 6 A 6 A (+-+-) 6 -0.02770748 2 A 2 A -> 6 A 6 A (+-+-) 7 0.02384828 3 A 2 A -> 7 A 6 A (+-+-) 8 0.02074453 4 A 2 A -> 6 A 6 A (+-+-) 9 -0.02074131 4 A 3 A -> 7 A 6 A (+-+-) 10 0.01945453 4 A 3 A -> 7 A 6 A (++++) RHF energy [au]: -74.964527993502 MP2 correlation energy [au]: -0.041579743029 MP2 energy [au]: -75.006107736531 D1(MP2) = 0.00680431 S2 matrix 1-norm = 0.00719683 S2 matrix inf-norm = 0.00694900 S2 diagnostic = 0.00240119 Largest S2 values (unique determinants): 1 -0.00679555 4 A -> 6 A 2 -0.00336907 3 A -> 7 A 3 -0.00030929 2 A -> 6 A 4 -0.00015346 4 A -> 7 A 5 0.00008718 3 A -> 6 A 6 0.00001070 2 A -> 7 A 7 -0.00000480 1 A -> 6 A 8 -0.00000017 1 A -> 7 A 9 -0.00000000 5 A -> 6 A 10 0.00000000 5 A -> 7 A D2(MP1) = 0.09111343 CPHF: iter = 1 rms(P) = 0.0033073787 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0003669729 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000003796 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000192 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000000012 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0049268296 -0.0000000000 -0.0008063330 2 H 0.0005099667 0.0000000000 -0.0017777992 3 H 0.0044168628 -0.0000000000 0.0025841322 Beginning displacement 5: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.88611 Minimum orthogonalization residual = 0.378224 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 8.7105785357 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.88611 Minimum orthogonalization residual = 0.378224 733 integrals iter 1 energy = -74.9646020722 delta = 7.78690e-01 733 integrals iter 2 energy = -74.9646109282 delta = 1.09972e-03 733 integrals iter 3 energy = -74.9646128126 delta = 6.84435e-04 733 integrals iter 4 energy = -74.9646129023 delta = 1.82553e-04 733 integrals iter 5 energy = -74.9646129029 delta = 1.12006e-05 733 integrals iter 6 energy = -74.9646129029 delta = 8.99321e-07 733 integrals iter 7 energy = -74.9646129029 delta = 2.00236e-07 733 integrals iter 8 energy = -74.9646129029 delta = 5.86440e-08 HOMO is 5 A = -0.393150 LUMO is 6 A = 0.563615 total scf energy = -74.9646129029 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Begin third and fourth q.b.t. working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.06335907 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.04084757 4 A 4 A -> 6 A 6 A (+-+-) 3 -0.03999748 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03206038 4 A 4 A -> 7 A 7 A (+-+-) 5 -0.02982259 3 A 3 A -> 6 A 6 A (+-+-) 6 -0.02768672 2 A 2 A -> 6 A 6 A (+-+-) 7 0.02384303 3 A 2 A -> 7 A 6 A (+-+-) 8 0.02084420 4 A 2 A -> 6 A 6 A (+-+-) 9 -0.02077343 4 A 3 A -> 7 A 6 A (+-+-) 10 -0.01928893 5 A 5 A -> 6 A 6 A (+-+-) RHF energy [au]: -74.964612902863 MP2 correlation energy [au]: -0.041478625973 MP2 energy [au]: -75.006091528836 D1(MP2) = 0.00684276 S2 matrix 1-norm = 0.00722073 S2 matrix inf-norm = 0.00704706 S2 diagnostic = 0.00240517 Largest S2 values (unique determinants): 1 -0.00683442 4 A -> 6 A 2 -0.00331822 3 A -> 7 A 3 -0.00026227 2 A -> 6 A 4 -0.00021264 4 A -> 7 A 5 0.00011940 3 A -> 6 A 6 0.00001700 2 A -> 7 A 7 -0.00000464 1 A -> 6 A 8 -0.00000024 1 A -> 7 A 9 -0.00000000 5 A -> 6 A 10 0.00000000 5 A -> 7 A D2(MP1) = 0.09093013 CPHF: iter = 1 rms(P) = 0.0033238804 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0003603448 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000005494 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000302 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000000025 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0070389532 -0.0000000000 -0.0025243112 2 H 0.0035085066 0.0000000000 -0.0018227219 3 H 0.0035304466 -0.0000000000 0.0043470331 Beginning displacement 6: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.88158 Minimum orthogonalization residual = 0.382214 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 8.6622493011 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.88158 Minimum orthogonalization residual = 0.382214 733 integrals iter 1 energy = -74.9638549708 delta = 7.77615e-01 733 integrals iter 2 energy = -74.9639066176 delta = 3.20314e-03 733 integrals iter 3 energy = -74.9639130730 delta = 1.15997e-03 733 integrals iter 4 energy = -74.9639139234 delta = 5.22178e-04 733 integrals iter 5 energy = -74.9639139540 delta = 8.40747e-05 733 integrals iter 6 energy = -74.9639139550 delta = 1.73825e-05 733 integrals iter 7 energy = -74.9639139550 delta = 3.77144e-07 733 integrals iter 8 energy = -74.9639139550 delta = 1.66890e-07 733 integrals iter 9 energy = -74.9639139550 delta = 1.15441e-08 HOMO is 5 A = -0.393373 LUMO is 6 A = 0.559381 total scf energy = -74.9639139550 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Begin third and fourth q.b.t. working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.06425898 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.04174873 4 A 4 A -> 6 A 6 A (+-+-) 3 -0.04092827 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03244168 4 A 4 A -> 7 A 7 A (+-+-) 5 -0.02984243 3 A 3 A -> 6 A 6 A (+-+-) 6 -0.02776024 2 A 2 A -> 6 A 6 A (+-+-) 7 0.02389689 3 A 2 A -> 7 A 6 A (+-+-) 8 -0.02111338 4 A 3 A -> 7 A 6 A (+-+-) 9 0.02085117 4 A 2 A -> 6 A 6 A (+-+-) 10 0.01981489 4 A 3 A -> 7 A 6 A (++++) RHF energy [au]: -74.963913955031 MP2 correlation energy [au]: -0.042171875331 MP2 energy [au]: -75.006085830362 D1(MP2) = 0.00693422 S2 matrix 1-norm = 0.00735538 S2 matrix inf-norm = 0.00702320 S2 diagnostic = 0.00244255 Largest S2 values (unique determinants): 1 -0.00692349 4 A -> 6 A 2 -0.00340204 3 A -> 7 A 3 -0.00037241 2 A -> 6 A 4 -0.00009970 4 A -> 7 A 5 0.00005482 3 A -> 6 A 6 0.00000577 2 A -> 7 A 7 -0.00000466 1 A -> 6 A 8 -0.00000011 1 A -> 7 A 9 0.00000000 5 A -> 6 A 10 -0.00000000 5 A -> 7 A D2(MP1) = 0.09206528 CPHF: iter = 1 rms(P) = 0.0034002344 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0003850179 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000002516 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000153 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000000014 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0030353126 0.0000000000 0.0066310029 2 H 0.0044909300 -0.0000000000 -0.0046534166 3 H -0.0014556174 -0.0000000000 -0.0019775863 The external rank is 6 Frequencies (cm-1; negative is imaginary): A 1 4058.39 2 3799.28 3 2075.22 THERMODYNAMIC ANALYSIS: Contributions to the nonelectronic enthalpy at 298.15 K: kJ/mol kcal/mol E0vib = 59.4119 14.1998 Evib(T) = 0.0011 0.0003 Erot(T) = 3.7185 0.8887 Etrans(T) = 3.7185 0.8887 PV(T) = 2.4790 0.5925 Total nonelectronic enthalpy: H_nonel(T) = 69.3289 16.5700 Contributions to the entropy at 298.15 K and 1.0 atm: J/(mol*K) cal/(mol*K) S_trans(T,P) = 144.8020 34.6085 S_rot(T) = 51.0660 12.2051 S_vib(T) = 0.0041 0.0010 S_el = 0.0000 0.0000 Total entropy: S_total(T,P) = 195.8720 46.8145 Various data used for thermodynamic analysis: Nonlinear molecule Principal moments of inertia (amu*angstrom^2): 0.80288, 1.16625, 1.96913 Point group: c1 Order of point group: 1 Rotational symmetry number: 1 Rotational temperatures (K): 30.2092, 20.7967, 12.3172 Electronic degeneracy: 1 MBPT2: Function Parameters: value_accuracy = 7.395588e-08 (1.000000e-06) gradient_accuracy = 0.000000e+00 (4.289606e-07) hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed) Molecular Coordinates: IntMolecularCoor Parameters: update_bmat = no scale_bonds = 1 scale_bends = 1 scale_tors = 1 scale_outs = 1 symmetry_tolerance = 1.000000e-05 simple_tolerance = 1.000000e-03 coordinate_tolerance = 1.000000e-07 have_fixed_values = 0 max_update_steps = 100 max_update_disp = 0.500000 have_fixed_values = 0 Molecular formula: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 -0.0000000000 0.4464762200] 2 H [ 0.7606568325 -0.0000000000 -0.2232381100] 3 H [ -0.7606568325 -0.0000000000 -0.2232381100] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 1.01347 1 2 O-H STRE s2 1.01347 1 3 O-H Bends: BEND b1 97.27590 2 1 3 H-O-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 7 nshell = 4 nprim = 12 name = "STO-3G" Reference Wavefunction: Function Parameters: value_accuracy = 7.395588e-10 (1.000000e-08) gradient_accuracy = 0.000000e+00 (1.000000e-06) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 -0.0000000000 0.4464762200] 2 H [ 0.7606568325 -0.0000000000 -0.2232381100] 3 H [ -0.7606568325 -0.0000000000 -0.2232381100] } ) Atomic Masses: 15.99491 1.00783 1.00783 GaussianBasisSet: nbasis = 7 nshell = 4 nprim = 12 name = "STO-3G" SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0 ndocc = 5 docc = [ 5 ] The following keywords in "h2ofrq_mp200sto3gc1optfrq.in" were ignored: mpqc:mole:reference:guess_wavefunction:multiplicity mpqc:mole:reference:multiplicity CPU Wall mpqc: 1.23 1.31 calc: 0.42 0.50 mp2-mem: 0.39 0.48 Laj: 0.02 0.03 make_gmat for Laj: 0.01 0.02 gmat: 0.01 0.02 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.00 0.01 make_gmat for Wkj: 0.00 0.00 gmat: 0.00 0.00 cphf: 0.00 0.02 gmat: 0.00 0.01 hcore contrib.: 0.00 0.02 mp2 passes: 0.05 0.08 1. q.b.t.: 0.00 0.00 2. q.b.t.: 0.00 0.00 3. q.t.: 0.00 0.00 3.qbt+4.qbt+non-sep contrib.: 0.02 0.04 4. q.t.: 0.00 0.00 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.00 0.00 Waj and Laj: 0.00 0.00 compute ecorr: 0.00 0.00 divide (ia|jb)'s: 0.00 0.00 erep+1.qt+2.qt: 0.03 0.04 overlap contrib.: 0.00 0.01 sep 2PDM contrib.: 0.03 0.03 vector: 0.12 0.13 density: 0.00 0.00 evals: 0.01 0.01 extrap: 0.01 0.01 fock: 0.02 0.03 accum: 0.00 0.00 ao_gmat: 0.02 0.03 start thread: 0.02 0.02 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.00 0.00 vector: 0.03 0.02 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.02 0.01 accum: 0.00 0.00 ao_gmat: 0.02 0.01 start thread: 0.02 0.00 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.00 0.00 hessian: 0.67 0.68 mp2-mem: 0.66 0.66 Laj: 0.04 0.04 make_gmat for Laj: 0.01 0.03 gmat: 0.01 0.03 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.02 0.01 make_gmat for Wkj: 0.01 0.00 gmat: 0.01 0.00 cphf: 0.03 0.03 gmat: 0.00 0.01 hcore contrib.: 0.05 0.03 mp2 passes: 0.10 0.11 1. q.b.t.: 0.00 0.00 2. q.b.t.: 0.00 0.00 3. q.t.: 0.00 0.00 3.qbt+4.qbt+non-sep contrib.: 0.05 0.06 4. q.t.: 0.00 0.00 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.00 0.00 Waj and Laj: 0.00 0.00 compute ecorr: 0.00 0.00 divide (ia|jb)'s: 0.00 0.00 erep+1.qt+2.qt: 0.05 0.05 overlap contrib.: 0.01 0.01 sep 2PDM contrib.: 0.02 0.05 vector: 0.17 0.17 density: 0.01 0.01 evals: 0.02 0.01 extrap: 0.01 0.02 fock: 0.05 0.05 accum: 0.00 0.00 ao_gmat: 0.04 0.04 start thread: 0.02 0.03 stop thread: 0.01 0.00 init pmax: 0.01 0.00 local data: 0.00 0.00 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.00 0.01 input: 0.13 0.13 End Time: Sat Apr 6 13:35:19 2002