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 13:35:54 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_mp210631gsc2vopt restart_file = h2omp2_mp210631gsc2vopt.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: 9696 Bytes Total memory used per node: 133488 Bytes Memory required for one pass: 133488 Bytes Minimum memory required: 56880 Bytes Batch size: 4 npass rest nbasis nshell nfuncmax 1 0 19 8 6 nocc nvir nfzc nfzv 5 14 1 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: 15531308 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]: -0.186118426097 MP2 energy [au]: -76.195980042167 D1(MP2) = 0.00737642 S2 matrix 1-norm = 0.00779612 S2 matrix inf-norm = 0.01368050 S2 diagnostic = 0.00444705 Largest S2 values (unique determinants): 1 0.00578560 3 A1 -> 4 A1 2 0.00556572 1 B2 -> 2 B2 3 -0.00533029 1 B1 -> 4 B1 4 0.00397431 1 B1 -> 2 B1 5 0.00320049 2 A1 -> 6 A1 6 -0.00274926 1 B1 -> 5 B1 7 0.00251958 2 A1 -> 10 A1 8 0.00235177 3 A1 -> 5 A1 9 0.00220654 3 A1 -> 9 A1 10 -0.00201052 2 A1 -> 4 A1 D2(MP1) = 0.10577167 CPHF: iter = 1 rms(P) = 0.0036356530 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0014999351 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0002052765 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000298928 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000057612 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000006171 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000372 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000027 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 -0.0000000000 -0.0209361942 2 H 0.0002515184 -0.0000000000 0.0104680971 3 H -0.0002515184 0.0000000000 0.0104680971 Max Gradient : 0.0209361942 0.0001000000 no Max Displacement : 0.0349921837 0.0001000000 no Gradient*Displace: 0.0011080609 0.0001000000 no taking step of size 0.062666 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 -0.0000000000 0.3878900115] 2 H [ 0.7743438894 0.0000000000 -0.1939450057] 3 H [ -0.7743438894 -0.0000000000 -0.1939450057] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.6439 Minimum orthogonalization residual = 0.0227214 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 9696 Bytes Total memory used per node: 133488 Bytes Memory required for one pass: 133488 Bytes Minimum memory required: 56880 Bytes Batch size: 4 npass rest nbasis nshell nfuncmax 1 0 19 8 6 nocc nvir nfzc nfzv 5 14 1 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 236328 bytes integral cache = 31760632 bytes nuclear repulsion energy = 9.0832192106 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.6439 Minimum orthogonalization residual = 0.0227214 19108 integrals iter 1 energy = -76.0090746101 delta = 2.09267e-01 19108 integrals iter 2 energy = -76.0097198005 delta = 4.09817e-03 19108 integrals iter 3 energy = -76.0097656740 delta = 9.90065e-04 19108 integrals iter 4 energy = -76.0097746120 delta = 3.43556e-04 19108 integrals iter 5 energy = -76.0097764147 delta = 1.75544e-04 19108 integrals iter 6 energy = -76.0097766295 delta = 8.27867e-05 19108 integrals iter 7 energy = -76.0097766308 delta = 5.79633e-06 19108 integrals iter 8 energy = -76.0097766308 delta = 1.06364e-06 19108 integrals iter 9 energy = -76.0097766308 delta = 1.47073e-07 19108 integrals iter 10 energy = -76.0097766308 delta = 5.16878e-08 19108 integrals iter 11 energy = -76.0097766308 delta = 1.15640e-08 HOMO is 1 B2 = -0.496440 LUMO is 4 A1 = 0.208448 total scf energy = -76.0097766308 Memory used for integral intermediates: 823288 Bytes Memory used for integral storage: 15531308 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 -0.04778752 1 B2 1 B2 -> 2 B2 2 B2 (+-+-) 2 -0.03569269 3 A1 3 A1 -> 6 A1 6 A1 (+-+-) 3 -0.03397578 1 B1 1 B1 -> 2 B1 2 B1 (+-+-) 4 -0.03074816 1 B2 3 A1 -> 2 B2 6 A1 (+-+-) 5 -0.02703652 1 B2 3 A1 -> 2 B2 6 A1 (++++) 6 -0.02672500 1 B2 1 B1 -> 2 B2 4 B1 (+-+-) 7 -0.02641746 1 B1 1 B1 -> 4 B1 4 B1 (+-+-) 8 -0.02583897 1 B2 1 B1 -> 2 B2 2 B1 (+-+-) 9 -0.02393456 1 B1 1 B1 -> 3 B1 3 B1 (+-+-) 10 -0.02341129 3 A1 1 B1 -> 6 A1 4 B1 (+-+-) RHF energy [au]: -76.009776630826 MP2 correlation energy [au]: -0.186940571475 MP2 energy [au]: -76.196717202301 D1(MP2) = 0.00757014 S2 matrix 1-norm = 0.00775908 S2 matrix inf-norm = 0.01397374 S2 diagnostic = 0.00455148 Largest S2 values (unique determinants): 1 0.00603723 3 A1 -> 4 A1 2 0.00564889 1 B2 -> 2 B2 3 -0.00557156 1 B1 -> 4 B1 4 0.00394032 1 B1 -> 2 B1 5 -0.00320358 2 A1 -> 6 A1 6 -0.00285725 1 B1 -> 5 B1 7 -0.00251574 2 A1 -> 10 A1 8 0.00239561 3 A1 -> 5 A1 9 0.00230256 3 A1 -> 9 A1 10 0.00195712 3 A1 -> 7 A1 D2(MP1) = 0.10697272 CPHF: iter = 1 rms(P) = 0.0035887737 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0014808902 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0002173168 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000316887 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000060035 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000006764 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000407 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000028 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 -0.0000000000 -0.0046668071 2 H 0.0030929864 -0.0000000000 0.0023334036 3 H -0.0030929864 0.0000000000 0.0023334036 Max Gradient : 0.0046668071 0.0001000000 no Max Displacement : 0.0267111155 0.0001000000 no Gradient*Displace: 0.0003082129 0.0001000000 no taking step of size 0.044502 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 0.0000000000 0.3986984073] 2 H [ 0.7602089748 0.0000000000 -0.1993492036] 3 H [ -0.7602089748 -0.0000000000 -0.1993492036] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65604 Minimum orthogonalization residual = 0.022651 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 9696 Bytes Total memory used per node: 133488 Bytes Memory required for one pass: 133488 Bytes Minimum memory required: 56880 Bytes Batch size: 4 npass rest nbasis nshell nfuncmax 1 0 19 8 6 nocc nvir nfzc nfzv 5 14 1 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 236328 bytes integral cache = 31760632 bytes nuclear repulsion energy = 9.1015323925 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65604 Minimum orthogonalization residual = 0.022651 19108 integrals iter 1 energy = -76.0095979278 delta = 2.09659e-01 19108 integrals iter 2 energy = -76.0098755863 delta = 2.20170e-03 19108 integrals iter 3 energy = -76.0098891644 delta = 5.21452e-04 19108 integrals iter 4 energy = -76.0098903433 delta = 1.34384e-04 19108 integrals iter 5 energy = -76.0098906126 delta = 5.56906e-05 19108 integrals iter 6 energy = -76.0098906861 delta = 4.88647e-05 19108 integrals iter 7 energy = -76.0098906864 delta = 2.62233e-06 19108 integrals iter 8 energy = -76.0098906864 delta = 2.86824e-07 19108 integrals iter 9 energy = -76.0098906864 delta = 2.92615e-08 HOMO is 1 B2 = -0.497603 LUMO is 4 A1 = 0.208440 total scf energy = -76.0098906864 Memory used for integral intermediates: 823288 Bytes Memory used for integral storage: 15531308 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 -0.04776573 1 B2 1 B2 -> 2 B2 2 B2 (+-+-) 2 -0.03439018 1 B1 1 B1 -> 2 B1 2 B1 (+-+-) 3 -0.03006392 3 A1 3 A1 -> 6 A1 6 A1 (+-+-) 4 -0.02728307 1 B2 3 A1 -> 2 B2 6 A1 (+-+-) 5 -0.02681760 1 B2 1 B1 -> 2 B2 4 B1 (+-+-) 6 -0.02661975 1 B1 1 B1 -> 4 B1 4 B1 (+-+-) 7 -0.02591030 1 B2 1 B1 -> 2 B2 2 B1 (+-+-) 8 -0.02463780 1 B2 3 A1 -> 2 B2 6 A1 (++++) 9 -0.02402026 1 B1 1 B1 -> 3 B1 3 B1 (+-+-) 10 -0.02331849 1 B2 1 B1 -> 2 B2 2 B1 (++++) RHF energy [au]: -76.009890686361 MP2 correlation energy [au]: -0.186948540405 MP2 energy [au]: -76.196839226766 D1(MP2) = 0.00762073 S2 matrix 1-norm = 0.00766270 S2 matrix inf-norm = 0.01403759 S2 diagnostic = 0.00457158 Largest S2 values (unique determinants): 1 -0.00607853 3 A1 -> 4 A1 2 0.00567839 1 B2 -> 2 B2 3 -0.00560368 1 B1 -> 4 B1 4 0.00400174 1 B1 -> 2 B1 5 -0.00286351 1 B1 -> 5 B1 6 0.00283770 2 A1 -> 6 A1 7 0.00249983 2 A1 -> 10 A1 8 0.00241998 3 A1 -> 5 A1 9 -0.00230436 3 A1 -> 9 A1 10 0.00223399 2 A1 -> 5 A1 D2(MP1) = 0.10714296 CPHF: iter = 1 rms(P) = 0.0035683499 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0014672632 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0002198946 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000321098 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000061097 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000006895 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000411 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000028 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 -0.0000000000 -0.0008958377 2 H -0.0017319051 -0.0000000000 0.0004479188 3 H 0.0017319051 0.0000000000 0.0004479188 Max Gradient : 0.0017319051 0.0001000000 no Max Displacement : 0.0058908453 0.0001000000 no Gradient*Displace: 0.0000181826 0.0001000000 yes taking step of size 0.007523 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 0.0000000000 0.3978232873] 2 H [ 0.7633262761 0.0000000000 -0.1989116437] 3 H [ -0.7633262761 -0.0000000000 -0.1989116437] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65097 Minimum orthogonalization residual = 0.0227145 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 9696 Bytes Total memory used per node: 133488 Bytes Memory required for one pass: 133488 Bytes Minimum memory required: 56880 Bytes Batch size: 4 npass rest nbasis nshell nfuncmax 1 0 19 8 6 nocc nvir nfzc nfzv 5 14 1 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 236328 bytes integral cache = 31760632 bytes nuclear repulsion energy = 9.0852680125 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65097 Minimum orthogonalization residual = 0.0227145 19108 integrals iter 1 energy = -76.0097690471 delta = 2.09998e-01 19108 integrals iter 2 energy = -76.0097794776 delta = 3.56234e-04 19108 integrals iter 3 energy = -76.0097798522 delta = 8.11472e-05 19108 integrals iter 4 energy = -76.0097799123 delta = 2.53834e-05 19108 integrals iter 5 energy = -76.0097799192 delta = 9.19176e-06 19108 integrals iter 6 energy = -76.0097799201 delta = 4.16252e-06 19108 integrals iter 7 energy = -76.0097799201 delta = 8.10625e-07 19108 integrals iter 8 energy = -76.0097799201 delta = 1.67881e-07 19108 integrals iter 9 energy = -76.0097799201 delta = 4.80062e-08 HOMO is 1 B2 = -0.497350 LUMO is 4 A1 = 0.208131 total scf energy = -76.0097799201 Memory used for integral intermediates: 823288 Bytes Memory used for integral storage: 15531308 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 -0.04777060 1 B2 1 B2 -> 2 B2 2 B2 (+-+-) 2 -0.03447085 1 B1 1 B1 -> 2 B1 2 B1 (+-+-) 3 -0.03161144 3 A1 3 A1 -> 6 A1 6 A1 (+-+-) 4 -0.02825973 1 B2 3 A1 -> 2 B2 6 A1 (+-+-) 5 -0.02679821 1 B2 1 B1 -> 2 B2 4 B1 (+-+-) 6 -0.02656328 1 B1 1 B1 -> 4 B1 4 B1 (+-+-) 7 -0.02593984 1 B2 1 B1 -> 2 B2 2 B1 (+-+-) 8 -0.02534346 1 B2 3 A1 -> 2 B2 6 A1 (++++) 9 -0.02403106 1 B1 1 B1 -> 3 B1 3 B1 (+-+-) 10 -0.02334818 1 B2 1 B1 -> 2 B2 2 B1 (++++) RHF energy [au]: -76.009779920119 MP2 correlation energy [au]: -0.187067810458 MP2 energy [au]: -76.196847730577 D1(MP2) = 0.00763310 S2 matrix 1-norm = 0.00768541 S2 matrix inf-norm = 0.01405889 S2 diagnostic = 0.00458055 Largest S2 values (unique determinants): 1 -0.00609882 3 A1 -> 4 A1 2 0.00568070 1 B2 -> 2 B2 3 -0.00562721 1 B1 -> 4 B1 4 0.00398029 1 B1 -> 2 B1 5 0.00295792 2 A1 -> 6 A1 6 -0.00287705 1 B1 -> 5 B1 7 0.00250443 2 A1 -> 10 A1 8 0.00242072 3 A1 -> 5 A1 9 -0.00231750 3 A1 -> 9 A1 10 0.00207885 2 A1 -> 5 A1 D2(MP1) = 0.10726237 CPHF: iter = 1 rms(P) = 0.0035688913 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0014674850 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0002207841 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000322061 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000061087 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000006942 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000414 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000028 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 -0.0000000000 0.0002194294 2 H 0.0001446571 -0.0000000000 -0.0001097147 3 H -0.0001446571 0.0000000000 -0.0001097147 Max Gradient : 0.0002194294 0.0001000000 no Max Displacement : 0.0002226901 0.0001000000 no Gradient*Displace: 0.0000001340 0.0001000000 yes taking step of size 0.000545 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 0.0000000000 0.3977054448] 2 H [ 0.7632152979 0.0000000000 -0.1988527224] 3 H [ -0.7632152979 -0.0000000000 -0.1988527224] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.6514 Minimum orthogonalization residual = 0.0227072 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 9696 Bytes Total memory used per node: 133488 Bytes Memory required for one pass: 133488 Bytes Minimum memory required: 56880 Bytes Batch size: 4 npass rest nbasis nshell nfuncmax 1 0 19 8 6 nocc nvir nfzc nfzv 5 14 1 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 236328 bytes integral cache = 31760632 bytes nuclear repulsion energy = 9.0870892087 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.6514 Minimum orthogonalization residual = 0.0227072 19108 integrals iter 1 energy = -76.0097966554 delta = 2.09995e-01 19108 integrals iter 2 energy = -76.0097967360 delta = 4.50881e-05 19108 integrals iter 3 energy = -76.0097967417 delta = 1.05189e-05 19108 integrals iter 4 energy = -76.0097967432 delta = 4.29868e-06 19108 integrals iter 5 energy = -76.0097967433 delta = 1.51441e-06 19108 integrals iter 6 energy = -76.0097967434 delta = 7.92677e-07 19108 integrals iter 7 energy = -76.0097967434 delta = 7.52764e-08 19108 integrals iter 8 energy = -76.0097967434 delta = 1.40643e-08 HOMO is 1 B2 = -0.497359 LUMO is 4 A1 = 0.208176 total scf energy = -76.0097967434 Memory used for integral intermediates: 823288 Bytes Memory used for integral storage: 15531308 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 -0.04777041 1 B2 1 B2 -> 2 B2 2 B2 (+-+-) 2 -0.03445045 1 B1 1 B1 -> 2 B1 2 B1 (+-+-) 3 -0.03153297 3 A1 3 A1 -> 6 A1 6 A1 (+-+-) 4 -0.02821297 1 B2 3 A1 -> 2 B2 6 A1 (+-+-) 5 -0.02679887 1 B2 1 B1 -> 2 B2 4 B1 (+-+-) 6 -0.02656664 1 B1 1 B1 -> 4 B1 4 B1 (+-+-) 7 -0.02593421 1 B2 1 B1 -> 2 B2 2 B1 (+-+-) 8 -0.02530951 1 B2 3 A1 -> 2 B2 6 A1 (++++) 9 -0.02402760 1 B1 1 B1 -> 3 B1 3 B1 (+-+-) 10 -0.02334267 1 B2 1 B1 -> 2 B2 2 B1 (++++) RHF energy [au]: -76.009796743364 MP2 correlation energy [au]: -0.187051051363 MP2 energy [au]: -76.196847794727 D1(MP2) = 0.00763023 S2 matrix 1-norm = 0.00768441 S2 matrix inf-norm = 0.01405449 S2 diagnostic = 0.00457885 Largest S2 values (unique determinants): 1 -0.00609511 3 A1 -> 4 A1 2 0.00567974 1 B2 -> 2 B2 3 -0.00562332 1 B1 -> 4 B1 4 0.00398172 1 B1 -> 2 B1 5 0.00295045 2 A1 -> 6 A1 6 -0.00287502 1 B1 -> 5 B1 7 0.00250415 2 A1 -> 10 A1 8 0.00242181 3 A1 -> 5 A1 9 -0.00231566 3 A1 -> 9 A1 10 0.00208670 2 A1 -> 5 A1 D2(MP1) = 0.10724199 CPHF: iter = 1 rms(P) = 0.0035692392 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0014677531 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0002206020 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000321832 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000061067 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000006932 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000414 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000028 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 -0.0000000000 -0.0000149024 2 H -0.0000026223 -0.0000000000 0.0000074512 3 H 0.0000026223 0.0000000000 0.0000074512 Max Gradient : 0.0000149024 0.0001000000 yes Max Displacement : 0.0000306216 0.0001000000 yes Gradient*Displace: 0.0000000006 0.0001000000 yes All convergence criteria have been met. The optimization has converged. Value of the MolecularEnergy: -76.1968477947 MBPT2: Function Parameters: value_accuracy = 1.610433e-07 (1.000000e-06) (computed) gradient_accuracy = 0.000000e+00 (1.929164e-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 0.3977054448] 2 H [ 0.7632152979 0.0000000000 -0.1988527224] 3 H [ -0.7632152979 -0.0000000000 -0.1988527224] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.96870 1 2 O-H STRE s2 0.96870 1 3 O-H Bends: BEND b1 103.97492 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 = 1.610433e-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 0.3977054448] 2 H [ 0.7632152979 0.0000000000 -0.1988527224] 3 H [ -0.7632152979 -0.0000000000 -0.1988527224] } ) 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_mp210631gsc2vopt.in" were ignored: mpqc:mole:reference:guess_wavefunction:multiplicity mpqc:mole:reference:multiplicity CPU Wall mpqc: 2.55 2.72 calc: 2.37 2.52 mp2-mem: 2.32 2.48 Laj: 0.12 0.14 make_gmat for Laj: 0.07 0.11 gmat: 0.07 0.11 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.06 0.05 make_gmat for Wkj: 0.05 0.04 gmat: 0.05 0.04 cphf: 0.34 0.32 gmat: 0.30 0.28 hcore contrib.: 0.05 0.05 mp2 passes: 0.49 0.55 1. q.b.t.: 0.01 0.00 2. q.b.t.: 0.01 0.00 3. q.t.: 0.00 0.01 3.qbt+4.qbt+non-sep contrib.: 0.22 0.27 4. q.t.: 0.00 0.00 Pab and Wab: 0.00 0.01 Pkj and Wkj: 0.00 0.00 Waj and Laj: 0.02 0.00 compute ecorr: 0.00 0.00 divide (ia|jb)'s: 0.00 0.00 erep+1.qt+2.qt: 0.23 0.24 overlap contrib.: 0.01 0.01 sep 2PDM contrib.: 0.15 0.22 vector: 0.66 0.68 density: 0.03 0.02 evals: 0.06 0.04 extrap: 0.02 0.06 fock: 0.42 0.44 accum: 0.00 0.00 ao_gmat: 0.20 0.15 start thread: 0.19 0.13 stop thread: 0.00 0.01 init pmax: 0.00 0.00 local data: 0.00 0.01 setup: 0.12 0.12 sum: 0.00 0.00 symm: 0.09 0.14 input: 0.18 0.19 vector: 0.04 0.04 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.01 fock: 0.04 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: 0.01 0.01 sum: 0.00 0.00 symm: 0.02 0.01 End Time: Sat Apr 6 13:35:56 2002