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 13:34:27 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/6-311gSS.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 = 30 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46641 Minimum orthogonalization residual = 0.0188915 Molecular formula H2O MPQC options: matrixkit = filename = h2ofrq_mp2006311gssc1frq restart_file = h2ofrq_mp2006311gssc1frq.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = no optimize = no 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: 9600 Bytes Total memory used per node: 262000 Bytes Memory required for one pass: 262000 Bytes Minimum memory required: 69040 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 30 13 5 nocc nvir nfzc nfzv 5 25 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 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 Projecting the guess density. The number of electrons in the guess density = 10 The number of electrons in the projected density = 9.99139 nuclear repulsion energy = 9.1571164588 127194 integrals iter 1 energy = -75.7283928106 delta = 9.87360e-02 127292 integrals iter 2 energy = -76.0314750633 delta = 3.60005e-02 127291 integrals iter 3 energy = -76.0437203673 delta = 6.49018e-03 127292 integrals iter 4 energy = -76.0452918417 delta = 2.49056e-03 127291 integrals iter 5 energy = -76.0456219144 delta = 9.38963e-04 127291 integrals iter 6 energy = -76.0456765911 delta = 5.91379e-04 127292 integrals iter 7 energy = -76.0456769437 delta = 3.76481e-05 127292 integrals iter 8 energy = -76.0456769851 delta = 1.26111e-05 127291 integrals iter 9 energy = -76.0456769889 delta = 3.98043e-06 127292 integrals iter 10 energy = -76.0456769891 delta = 9.59448e-07 127291 integrals iter 11 energy = -76.0456769891 delta = 1.56483e-07 127292 integrals iter 12 energy = -76.0456769891 delta = 3.11107e-08 HOMO is 5 A = -0.497601 LUMO is 6 A = 0.150997 total scf energy = -76.0456769891 Memory used for integral intermediates: 260598 Bytes Memory used for integral storage: 15748301 Bytes Size of global distributed array: 180000 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 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. Largest first order coefficients (unique): 1 -0.04510001 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03742631 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03122608 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02685570 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02629418 5 A 4 A -> 11 A 10 A (++++) 6 0.02441203 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02404366 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02272080 3 A 3 A -> 9 A 9 A (+-+-) 9 -0.02189394 4 A 4 A -> 8 A 8 A (+-+-) 10 0.02150831 4 A 3 A -> 10 A 12 A (+-+-) RHF energy [au]: -76.045676989113 MP2 correlation energy [au]: -0.235997495436 MP2 energy [au]: -76.281674484549 Value of the MolecularEnergy: -76.2816744845 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): 30 Maximum orthogonalization residual = 4.46641 Minimum orthogonalization residual = 0.0188915 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 22456 Bytes Total memory used per node: 274856 Bytes Memory required for one pass: 274856 Bytes Minimum memory required: 81896 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 30 13 5 nocc nvir nfzc nfzv 5 25 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1571164588 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46641 Minimum orthogonalization residual = 0.0188915 127284 integrals iter 1 energy = -76.0456771429 delta = 8.83363e-02 127292 integrals iter 2 energy = -76.0456769891 delta = 9.77695e-08 127292 integrals iter 3 energy = -76.0456769891 delta = 4.59918e-08 127292 integrals iter 4 energy = -76.0456769891 delta = 1.82757e-08 HOMO is 5 A = -0.497601 LUMO is 6 A = 0.150997 total scf energy = -76.0456769891 Memory used for integral intermediates: 871938 Bytes Memory used for integral storage: 15449059 Bytes Size of global distributed array: 180000 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 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), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.04510001 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03742631 4 A 4 A -> 10 A 10 A (+-+-) 3 0.03122608 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02685570 3 A 3 A -> 8 A 8 A (+-+-) 5 0.02629418 5 A 4 A -> 11 A 10 A (++++) 6 0.02441203 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02404366 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02272079 3 A 3 A -> 9 A 9 A (+-+-) 9 -0.02189394 4 A 4 A -> 8 A 8 A (+-+-) 10 -0.02150831 4 A 3 A -> 10 A 12 A (+-+-) RHF energy [au]: -76.045676989113 MP2 correlation energy [au]: -0.235997493127 MP2 energy [au]: -76.281674482240 D1(MP2) = 0.00904811 S2 matrix 1-norm = 0.00687929 S2 matrix inf-norm = 0.02363838 S2 diagnostic = 0.00441398 Largest S2 values (unique determinants): 1 -0.00464967 4 A -> 6 A 2 -0.00422359 3 A -> 12 A 3 -0.00419635 5 A -> 27 A 4 0.00405114 3 A -> 7 A 5 0.00395146 4 A -> 28 A 6 0.00394674 3 A -> 18 A 7 0.00370244 3 A -> 29 A 8 -0.00346763 3 A -> 21 A 9 0.00344737 2 A -> 10 A 10 0.00320961 4 A -> 20 A D2(MP1) = 0.11035209 CPHF: iter = 1 rms(P) = 0.0046752209 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021023860 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003315393 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000311555 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000068694 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010067 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000699 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000071 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 0.0000000000 -0.0095481408 2 H 0.0113551432 -0.0000000000 0.0047740704 3 H -0.0113551432 -0.0000000000 0.0047740704 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): 30 Maximum orthogonalization residual = 4.45684 Minimum orthogonalization residual = 0.0191614 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 22456 Bytes Total memory used per node: 274856 Bytes Memory required for one pass: 274856 Bytes Minimum memory required: 81896 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 30 13 5 nocc nvir nfzc nfzv 5 25 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1192817707 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.45684 Minimum orthogonalization residual = 0.0191614 127284 integrals iter 1 energy = -76.0450966109 delta = 8.78957e-02 127292 integrals iter 2 energy = -76.0453023305 delta = 1.35968e-03 127291 integrals iter 3 energy = -76.0453065385 delta = 2.14683e-04 127292 integrals iter 4 energy = -76.0453068814 delta = 4.17072e-05 127291 integrals iter 5 energy = -76.0453069334 delta = 1.33578e-05 127291 integrals iter 6 energy = -76.0453069471 delta = 8.73804e-06 127292 integrals iter 7 energy = -76.0453069475 delta = 1.50104e-06 127292 integrals iter 8 energy = -76.0453069475 delta = 3.24187e-07 127292 integrals iter 9 energy = -76.0453069475 delta = 7.29632e-08 127292 integrals iter 10 energy = -76.0453069475 delta = 1.80255e-08 HOMO is 5 A = -0.497334 LUMO is 6 A = 0.150421 total scf energy = -76.0453069475 Memory used for integral intermediates: 871938 Bytes Memory used for integral storage: 15449059 Bytes Size of global distributed array: 180000 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 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), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.04513552 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03740846 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03122672 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02701524 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02628398 5 A 4 A -> 11 A 10 A (++++) 6 -0.02440600 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02402687 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02283681 3 A 3 A -> 9 A 9 A (+-+-) 9 -0.02189013 4 A 4 A -> 8 A 8 A (+-+-) 10 -0.02146267 4 A 3 A -> 10 A 12 A (+-+-) RHF energy [au]: -76.045306947526 MP2 correlation energy [au]: -0.236256918273 MP2 energy [au]: -76.281563865799 D1(MP2) = 0.00911973 S2 matrix 1-norm = 0.00693115 S2 matrix inf-norm = 0.02413758 S2 diagnostic = 0.00445220 Largest S2 values (unique determinants): 1 -0.00473791 4 A -> 6 A 2 0.00430800 3 A -> 12 A 3 0.00420189 5 A -> 27 A 4 -0.00403105 3 A -> 7 A 5 -0.00399997 3 A -> 18 A 6 0.00396783 4 A -> 28 A 7 -0.00372542 3 A -> 29 A 8 0.00348851 2 A -> 10 A 9 -0.00347300 3 A -> 21 A 10 0.00320861 4 A -> 20 A D2(MP1) = 0.11075176 CPHF: iter = 1 rms(P) = 0.0047426551 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021501236 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003395810 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000323078 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000071643 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010361 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000726 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000076 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0045860025 -0.0000000000 -0.0050243952 2 H 0.0123349712 0.0000000000 0.0041574851 3 H -0.0169209737 0.0000000000 0.0008669100 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): 30 Maximum orthogonalization residual = 4.46927 Minimum orthogonalization residual = 0.0188613 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 22456 Bytes Total memory used per node: 274856 Bytes Memory required for one pass: 274856 Bytes Minimum memory required: 81896 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 30 13 5 nocc nvir nfzc nfzv 5 25 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1456463235 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46927 Minimum orthogonalization residual = 0.0188613 127284 integrals iter 1 energy = -76.0455326410 delta = 8.85148e-02 127292 integrals iter 2 energy = -76.0457014577 delta = 8.29651e-04 127291 integrals iter 3 energy = -76.0457043004 delta = 1.19962e-04 127292 integrals iter 4 energy = -76.0457044255 delta = 2.25061e-05 127292 integrals iter 5 energy = -76.0457044422 delta = 6.03316e-06 127291 integrals iter 6 energy = -76.0457044459 delta = 3.41715e-06 127292 integrals iter 7 energy = -76.0457044462 delta = 1.04960e-06 127288 integrals iter 8 energy = -76.0457044462 delta = 1.62044e-07 127292 integrals iter 9 energy = -76.0457044462 delta = 3.80706e-08 127290 integrals iter 10 energy = -76.0457044462 delta = 1.16446e-08 HOMO is 5 A = -0.497763 LUMO is 6 A = 0.150683 total scf energy = -76.0457044462 Memory used for integral intermediates: 871938 Bytes Memory used for integral storage: 15449059 Bytes Size of global distributed array: 180000 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 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), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.04510330 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03730082 4 A 4 A -> 10 A 10 A (+-+-) 3 0.03116943 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02700568 3 A 3 A -> 8 A 8 A (+-+-) 5 0.02623040 5 A 4 A -> 11 A 10 A (++++) 6 -0.02443433 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02406003 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02255476 3 A 3 A -> 9 A 9 A (+-+-) 9 -0.02195338 4 A 4 A -> 8 A 8 A (+-+-) 10 0.02148653 4 A 3 A -> 10 A 12 A (+-+-) RHF energy [au]: -76.045704446210 MP2 correlation energy [au]: -0.236144185165 MP2 energy [au]: -76.281848631375 D1(MP2) = 0.00909083 S2 matrix 1-norm = 0.00687367 S2 matrix inf-norm = 0.02377628 S2 diagnostic = 0.00443476 Largest S2 values (unique determinants): 1 -0.00468982 4 A -> 6 A 2 0.00428148 3 A -> 12 A 3 -0.00419704 5 A -> 27 A 4 -0.00405297 3 A -> 7 A 5 -0.00399162 3 A -> 18 A 6 0.00395293 4 A -> 28 A 7 -0.00371474 3 A -> 29 A 8 0.00347113 2 A -> 10 A 9 0.00346351 3 A -> 21 A 10 0.00322615 4 A -> 20 A D2(MP1) = 0.11054610 CPHF: iter = 1 rms(P) = 0.0046953748 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021256273 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003359027 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000319433 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000070518 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010241 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000714 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000072 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0008717709 0.0000000000 -0.0068183714 2 H 0.0113150747 -0.0000000000 0.0037252938 3 H -0.0121868456 -0.0000000000 0.0030930775 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): 30 Maximum orthogonalization residual = 4.46147 Minimum orthogonalization residual = 0.0190285 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 22456 Bytes Total memory used per node: 274856 Bytes Memory required for one pass: 274856 Bytes Minimum memory required: 81896 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 30 13 5 nocc nvir nfzc nfzv 5 25 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1353518961 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46147 Minimum orthogonalization residual = 0.0190285 127284 integrals iter 1 energy = -76.0450942085 delta = 8.84675e-02 127292 integrals iter 2 energy = -76.0454372098 delta = 1.26195e-03 127291 integrals iter 3 energy = -76.0454434189 delta = 1.98118e-04 127292 integrals iter 4 energy = -76.0454438439 delta = 3.56953e-05 127291 integrals iter 5 energy = -76.0454438908 delta = 9.50823e-06 127291 integrals iter 6 energy = -76.0454439034 delta = 6.07055e-06 127292 integrals iter 7 energy = -76.0454439045 delta = 2.10116e-06 127275 integrals iter 8 energy = -76.0454439045 delta = 2.89262e-07 127292 integrals iter 9 energy = -76.0454439045 delta = 6.57709e-08 127291 integrals iter 10 energy = -76.0454439045 delta = 2.04662e-08 HOMO is 5 A = -0.497473 LUMO is 6 A = 0.150640 total scf energy = -76.0454439045 Memory used for integral intermediates: 871938 Bytes Memory used for integral storage: 15449059 Bytes Size of global distributed array: 180000 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 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), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.04511915 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03740048 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03121873 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02689268 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02628040 5 A 4 A -> 11 A 10 A (++++) 6 0.02440948 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02403398 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02282677 3 A 3 A -> 9 A 9 A (+-+-) 9 -0.02177262 4 A 4 A -> 8 A 8 A (+-+-) 10 0.02147863 4 A 3 A -> 10 A 12 A (+-+-) RHF energy [au]: -76.045443904483 MP2 correlation energy [au]: -0.236154440786 MP2 energy [au]: -76.281598345268 D1(MP2) = 0.00909828 S2 matrix 1-norm = 0.00690679 S2 matrix inf-norm = 0.02433537 S2 diagnostic = 0.00443730 Largest S2 values (unique determinants): 1 -0.00470168 4 A -> 6 A 2 -0.00427563 3 A -> 12 A 3 0.00419942 5 A -> 27 A 4 -0.00404026 3 A -> 7 A 5 -0.00397525 3 A -> 18 A 6 -0.00396068 4 A -> 28 A 7 0.00371576 3 A -> 29 A 8 0.00347185 2 A -> 10 A 9 0.00347027 3 A -> 21 A 10 -0.00321091 4 A -> 20 A D2(MP1) = 0.11061893 CPHF: iter = 1 rms(P) = 0.0047144565 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021317423 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003364929 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000318898 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000070563 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010264 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000727 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000079 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0084576866 -0.0000000000 -0.0068731172 2 H 0.0173748923 -0.0000000000 0.0003974965 3 H -0.0089172057 0.0000000000 0.0064756208 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): 30 Maximum orthogonalization residual = 4.47601 Minimum orthogonalization residual = 0.0186197 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 22456 Bytes Total memory used per node: 274856 Bytes Memory required for one pass: 274856 Bytes Minimum memory required: 81896 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 30 13 5 nocc nvir nfzc nfzv 5 25 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1953923585 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.47601 Minimum orthogonalization residual = 0.0186197 127284 integrals iter 1 energy = -76.0455425573 delta = 8.91711e-02 127292 integrals iter 2 energy = -76.0459455211 delta = 2.18674e-03 127290 integrals iter 3 energy = -76.0459540687 delta = 3.36711e-04 127292 integrals iter 4 energy = -76.0459547541 delta = 6.39695e-05 127291 integrals iter 5 energy = -76.0459548537 delta = 1.98260e-05 127291 integrals iter 6 energy = -76.0459548802 delta = 1.28556e-05 127292 integrals iter 7 energy = -76.0459548809 delta = 2.03415e-06 127291 integrals iter 8 energy = -76.0459548810 delta = 4.62482e-07 127292 integrals iter 9 energy = -76.0459548810 delta = 6.96337e-08 127292 integrals iter 10 energy = -76.0459548810 delta = 1.96042e-08 HOMO is 5 A = -0.497876 LUMO is 6 A = 0.151561 total scf energy = -76.0459548810 Memory used for integral intermediates: 871938 Bytes Memory used for integral storage: 15449059 Bytes Size of global distributed array: 180000 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 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), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.04506310 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03744101 4 A 4 A -> 10 A 10 A (+-+-) 3 0.03122334 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02664236 3 A 3 A -> 8 A 8 A (+-+-) 5 0.02630261 5 A 4 A -> 11 A 10 A (++++) 6 -0.02441634 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02405886 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02264850 3 A 3 A -> 9 A 9 A (+-+-) 9 -0.02179281 4 A 4 A -> 8 A 8 A (+-+-) 10 0.02155137 4 A 3 A -> 10 A 12 A (+-+-) RHF energy [au]: -76.045954880974 MP2 correlation energy [au]: -0.235738848354 MP2 energy [au]: -76.281693729327 D1(MP2) = 0.00898205 S2 matrix 1-norm = 0.00682887 S2 matrix inf-norm = 0.02381119 S2 diagnostic = 0.00437650 Largest S2 values (unique determinants): 1 0.00456165 4 A -> 6 A 2 -0.00419068 5 A -> 27 A 3 0.00413945 3 A -> 12 A 4 0.00407101 3 A -> 7 A 5 -0.00393517 4 A -> 28 A 6 0.00388870 3 A -> 18 A 7 -0.00367892 3 A -> 29 A 8 0.00346336 3 A -> 21 A 9 -0.00340562 2 A -> 10 A 10 -0.00321004 4 A -> 20 A D2(MP1) = 0.10997483 CPHF: iter = 1 rms(P) = 0.0046085781 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0020560811 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003236652 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000300605 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000065860 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000009790 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000682 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000070 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0048449007 -0.0000000000 -0.0142636594 2 H 0.0103657394 0.0000000000 0.0053898886 3 H -0.0055208387 0.0000000000 0.0088737708 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): 30 Maximum orthogonalization residual = 4.46352 Minimum orthogonalization residual = 0.0189296 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 22456 Bytes Total memory used per node: 274856 Bytes Memory required for one pass: 274856 Bytes Minimum memory required: 81896 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 30 13 5 nocc nvir nfzc nfzv 5 25 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1683344701 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46352 Minimum orthogonalization residual = 0.0189296 127284 integrals iter 1 energy = -76.0454432851 delta = 8.81667e-02 127292 integrals iter 2 energy = -76.0456168718 delta = 8.35590e-04 127291 integrals iter 3 energy = -76.0456197658 delta = 1.21451e-04 127292 integrals iter 4 energy = -76.0456198940 delta = 2.30006e-05 127292 integrals iter 5 energy = -76.0456199127 delta = 6.38930e-06 127291 integrals iter 6 energy = -76.0456199165 delta = 3.48632e-06 127292 integrals iter 7 energy = -76.0456199168 delta = 1.07259e-06 127290 integrals iter 8 energy = -76.0456199168 delta = 1.71946e-07 127292 integrals iter 9 energy = -76.0456199168 delta = 3.97637e-08 127291 integrals iter 10 energy = -76.0456199168 delta = 1.20456e-08 HOMO is 5 A = -0.497436 LUMO is 6 A = 0.151304 total scf energy = -76.0456199168 Memory used for integral intermediates: 871938 Bytes Memory used for integral storage: 15449059 Bytes Size of global distributed array: 180000 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 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), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.04509700 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03755024 4 A 4 A -> 10 A 10 A (+-+-) 3 0.03128239 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02670389 3 A 3 A -> 8 A 8 A (+-+-) 5 0.02635725 5 A 4 A -> 11 A 10 A (++++) 6 -0.02438975 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02402760 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02288571 3 A 3 A -> 9 A 9 A (+-+-) 9 -0.02182882 4 A 4 A -> 8 A 8 A (+-+-) 10 0.02152952 4 A 3 A -> 10 A 12 A (+-+-) RHF energy [au]: -76.045619916795 MP2 correlation energy [au]: -0.235855344790 MP2 energy [au]: -76.281475261585 D1(MP2) = 0.00900681 S2 matrix 1-norm = 0.00688518 S2 matrix inf-norm = 0.02363065 S2 diagnostic = 0.00439377 Largest S2 values (unique determinants): 1 0.00460974 4 A -> 6 A 2 0.00419571 5 A -> 27 A 3 0.00416637 3 A -> 12 A 4 -0.00404985 3 A -> 7 A 5 -0.00395025 4 A -> 28 A 6 0.00390102 3 A -> 18 A 7 0.00369039 3 A -> 29 A 8 -0.00347245 3 A -> 21 A 9 0.00342369 2 A -> 10 A 10 -0.00319133 4 A -> 20 A D2(MP1) = 0.11016304 CPHF: iter = 1 rms(P) = 0.0046552590 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0020794367 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003272539 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000304035 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000066929 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000009898 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000685 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000069 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0008979628 -0.0000000000 -0.0122416517 2 H 0.0114036560 -0.0000000000 0.0058014355 3 H -0.0105056932 0.0000000000 0.0064402163 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): 30 Maximum orthogonalization residual = 4.47138 Minimum orthogonalization residual = 0.0187386 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 22456 Bytes Total memory used per node: 274856 Bytes Memory required for one pass: 274856 Bytes Minimum memory required: 81896 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 30 13 5 nocc nvir nfzc nfzv 5 25 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1794144756 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.47138 Minimum orthogonalization residual = 0.0187386 127284 integrals iter 1 energy = -76.0454324799 delta = 8.82598e-02 127292 integrals iter 2 energy = -76.0457827083 delta = 1.27710e-03 127291 integrals iter 3 energy = -76.0457889397 delta = 1.99130e-04 127292 integrals iter 4 energy = -76.0457893611 delta = 3.51651e-05 127291 integrals iter 5 energy = -76.0457894093 delta = 1.06016e-05 127290 integrals iter 6 energy = -76.0457894170 delta = 4.68585e-06 127292 integrals iter 7 energy = -76.0457894178 delta = 1.78387e-06 127254 integrals iter 8 energy = -76.0457894178 delta = 2.88054e-07 127292 integrals iter 9 energy = -76.0457894178 delta = 6.65231e-08 127291 integrals iter 10 energy = -76.0457894178 delta = 2.02186e-08 HOMO is 5 A = -0.497737 LUMO is 6 A = 0.151329 total scf energy = -76.0457894178 Memory used for integral intermediates: 871938 Bytes Memory used for integral storage: 15449059 Bytes Size of global distributed array: 180000 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 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), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.04507880 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03744410 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03122856 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02665520 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02630372 5 A 4 A -> 11 A 10 A (++++) 6 -0.02441062 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02404828 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02275974 3 A 3 A -> 9 A 9 A (+-+-) 9 -0.02168578 4 A 4 A -> 8 A 8 A (+-+-) 10 -0.02153179 4 A 3 A -> 10 A 12 A (+-+-) RHF energy [au]: -76.045789417823 MP2 correlation energy [au]: -0.235840699592 MP2 energy [au]: -76.281630117416 D1(MP2) = 0.00901376 S2 matrix 1-norm = 0.00685325 S2 matrix inf-norm = 0.02414539 S2 diagnostic = 0.00439159 Largest S2 values (unique determinants): 1 0.00459682 4 A -> 6 A 2 0.00419313 5 A -> 27 A 3 0.00417140 3 A -> 12 A 4 0.00406182 3 A -> 7 A 5 0.00394249 4 A -> 28 A 6 0.00390492 3 A -> 18 A 7 -0.00368776 3 A -> 29 A 8 -0.00346593 3 A -> 21 A 9 0.00342152 2 A -> 10 A 10 -0.00320807 4 A -> 20 A D2(MP1) = 0.11015360 CPHF: iter = 1 rms(P) = 0.0046368205 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0020754356 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003268823 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000305008 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000067024 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000009916 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000700 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000076 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0087427895 -0.0000000000 -0.0124986126 2 H 0.0050267493 0.0000000000 0.0093883103 3 H -0.0137695389 0.0000000000 0.0031103023 The external rank is 6 Frequencies (cm-1; negative is imaginary): A 1 3987.75 2 3839.08 3 1583.82 THERMODYNAMIC ANALYSIS: Contributions to the nonelectronic enthalpy at 298.15 K: kJ/mol kcal/mol E0vib = 56.2882 13.4532 Evib(T) = 0.0091 0.0022 Erot(T) = 3.7185 0.8887 Etrans(T) = 3.7185 0.8887 PV(T) = 2.4790 0.5925 Total nonelectronic enthalpy: H_nonel(T) = 66.2132 15.8253 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) = 49.3405 11.7927 S_vib(T) = 0.0345 0.0082 S_el = 0.0000 0.0000 Total entropy: S_total(T,P) = 194.1769 46.4094 Various data used for thermodynamic analysis: Nonlinear molecule Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837 Point group: c1 Order of point group: 1 Rotational symmetry number: 1 Rotational temperatures (K): 44.1373, 19.5780, 13.5622 Electronic degeneracy: 1 MBPT2: Function Parameters: value_accuracy = 4.049466e-07 (1.000000e-06) gradient_accuracy = 0.000000e+00 (1.000000e-06) 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 0.3693729440] 2 H [ 0.7839758990 0.0000000000 -0.1846864720] 3 H [ -0.7839758990 0.0000000000 -0.1846864720] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.96000 1 2 O-H STRE s2 0.96000 1 3 O-H Bends: BEND b1 109.50000 2 1 3 H-O-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 30 nshell = 13 nprim = 24 name = "6-311G**" Reference Wavefunction: Function Parameters: value_accuracy = 4.049466e-09 (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 0.3693729440] 2 H [ 0.7839758990 0.0000000000 -0.1846864720] 3 H [ -0.7839758990 0.0000000000 -0.1846864720] } ) Atomic Masses: 15.99491 1.00783 1.00783 GaussianBasisSet: nbasis = 30 nshell = 13 nprim = 24 name = "6-311G**" 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_mp2006311gssc1frq.in" were ignored: mpqc:mole:reference:guess_wavefunction:multiplicity mpqc:mole:reference:multiplicity CPU Wall mpqc: 9.33 10.13 calc: 0.53 0.57 mp2-mem: 0.53 0.57 mp2 passes: 0.20 0.19 3. q.t.: 0.01 0.01 4. q.t.: 0.00 0.00 compute ecorr: 0.01 0.00 divide (ia|jb)'s: 0.00 0.00 erep+1.qt+2.qt: 0.18 0.18 vector: 0.31 0.35 density: 0.00 0.00 evals: 0.02 0.02 extrap: 0.02 0.02 fock: 0.22 0.24 accum: 0.00 0.00 ao_gmat: 0.21 0.23 start thread: 0.21 0.21 stop thread: 0.00 0.03 init pmax: 0.00 0.00 local data: 0.01 0.00 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.00 0.00 vector: 0.02 0.02 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.01 0.01 accum: 0.00 0.00 ao_gmat: 0.01 0.01 start thread: 0.01 0.00 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.00 0.00 hessian: 8.63 9.37 mp2-mem: 8.58 9.34 Laj: 0.55 0.66 make_gmat for Laj: 0.49 0.60 gmat: 0.49 0.60 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.16 0.18 make_gmat for Wkj: 0.08 0.10 gmat: 0.08 0.10 cphf: 0.80 0.87 gmat: 0.73 0.80 hcore contrib.: 0.14 0.14 mp2 passes: 3.19 3.29 1. q.b.t.: 0.04 0.04 2. q.b.t.: 0.03 0.03 3. q.t.: 0.04 0.04 3.qbt+4.qbt+non-sep contrib.: 1.64 1.70 4. q.t.: 0.03 0.03 Pab and Wab: 0.11 0.11 Pkj and Wkj: 0.02 0.03 Waj and Laj: 0.03 0.02 compute ecorr: 0.02 0.01 divide (ia|jb)'s: 0.01 0.01 erep+1.qt+2.qt: 1.22 1.26 overlap contrib.: 0.03 0.04 sep 2PDM contrib.: 1.05 1.37 vector: 1.75 1.88 density: 0.01 0.03 evals: 0.11 0.11 extrap: 0.13 0.11 fock: 1.31 1.40 accum: 0.00 0.00 ao_gmat: 1.22 1.34 start thread: 1.20 1.19 stop thread: 0.01 0.15 init pmax: 0.00 0.00 local data: 0.04 0.02 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.03 0.02 input: 0.15 0.17 End Time: Sat Apr 6 13:34:37 2002