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 13:35:02 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_mp2006311gssc2voptfrq restart_file = h2ofrq_mp2006311gssc2voptfrq.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: 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 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: 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 -0.02272080 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 D1(MP2) = 0.00904811 S2 matrix 1-norm = 0.00687928 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 0.00346762 3 A -> 21 A 9 0.00344737 2 A -> 10 A 10 0.00320962 4 A -> 20 A D2(MP1) = 0.11035210 CPHF: iter = 1 rms(P) = 0.0046752203 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021023852 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003315392 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 -0.0095482353 2 H 0.0113551286 -0.0000000000 0.0047741176 3 H -0.0113551286 -0.0000000000 0.0047741176 Max Gradient : 0.0113551286 0.0001000000 no Max Displacement : 0.0520178723 0.0001000000 no Gradient*Displace: 0.0015664227 0.0001000000 no taking step of size 0.074647 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 -0.0000000000 0.3836008722] 2 H [ 0.7564492244 0.0000000000 -0.1918004361] 3 H [ -0.7564492244 0.0000000000 -0.1918004361] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.53153 Minimum orthogonalization residual = 0.0175865 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 = 9.2582782162 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.53153 Minimum orthogonalization residual = 0.0175865 127284 integrals iter 1 energy = -76.0423840211 delta = 8.84346e-02 127292 integrals iter 2 energy = -76.0467389405 delta = 4.69765e-03 127291 integrals iter 3 energy = -76.0468144602 delta = 7.25213e-04 127292 integrals iter 4 energy = -76.0468157658 delta = 1.17968e-04 127291 integrals iter 5 energy = -76.0468158851 delta = 1.87739e-05 127292 integrals iter 6 energy = -76.0468159067 delta = 1.09679e-05 127292 integrals iter 7 energy = -76.0468159090 delta = 3.39824e-06 127292 integrals iter 8 energy = -76.0468159092 delta = 7.77786e-07 127292 integrals iter 9 energy = -76.0468159092 delta = 1.71280e-07 127292 integrals iter 10 energy = -76.0468159092 delta = 3.29646e-08 HOMO is 5 A = -0.499913 LUMO is 6 A = 0.151400 total scf energy = -76.0468159092 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 -0.04495097 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03663033 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03082621 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02700905 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02589942 5 A 4 A -> 11 A 10 A (++++) 6 0.02457960 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02423428 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02205626 4 A 4 A -> 8 A 8 A (+-+-) 9 0.02155043 4 A 3 A -> 10 A 12 A (+-+-) 10 -0.02108714 3 A 3 A -> 9 A 9 A (+-+-) RHF energy [au]: -76.046815909163 MP2 correlation energy [au]: -0.235811409263 MP2 energy [au]: -76.282627318426 D1(MP2) = 0.00902217 S2 matrix 1-norm = 0.00661720 S2 matrix inf-norm = 0.02340045 S2 diagnostic = 0.00438122 Largest S2 values (unique determinants): 1 0.00451884 4 A -> 6 A 2 0.00421331 3 A -> 12 A 3 -0.00417527 5 A -> 27 A 4 0.00416223 3 A -> 7 A 5 0.00398115 3 A -> 18 A 6 -0.00388610 4 A -> 28 A 7 0.00367833 3 A -> 29 A 8 -0.00341570 3 A -> 21 A 9 0.00341117 2 A -> 10 A 10 0.00331722 4 A -> 20 A D2(MP1) = 0.10986932 CPHF: iter = 1 rms(P) = 0.0044933006 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0020397300 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003248365 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000315169 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000067576 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000009890 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000698 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000067 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 0.0000000000 -0.0135261764 2 H -0.0019928638 -0.0000000000 0.0067630882 3 H 0.0019928638 -0.0000000000 0.0067630882 Max Gradient : 0.0135261764 0.0001000000 no Max Displacement : 0.0330084738 0.0001000000 no Gradient*Displace: 0.0005857168 0.0001000000 no taking step of size 0.060935 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 -0.0000000000 0.4010682055] 2 H [ 0.7452965974 0.0000000000 -0.2005341028] 3 H [ -0.7452965974 0.0000000000 -0.2005341028] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.54656 Minimum orthogonalization residual = 0.0177267 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 = 9.1948345716 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.54656 Minimum orthogonalization residual = 0.0177267 127291 integrals iter 1 energy = -76.0431960778 delta = 8.70347e-02 127292 integrals iter 2 energy = -76.0461457466 delta = 6.29528e-03 127292 integrals iter 3 energy = -76.0462141682 delta = 1.11135e-03 127292 integrals iter 4 energy = -76.0462171070 delta = 1.51989e-04 127292 integrals iter 5 energy = -76.0462175215 delta = 4.78859e-05 127292 integrals iter 6 energy = -76.0462176216 delta = 2.34829e-05 127292 integrals iter 7 energy = -76.0462176277 delta = 5.67434e-06 127292 integrals iter 8 energy = -76.0462176279 delta = 8.88623e-07 127292 integrals iter 9 energy = -76.0462176279 delta = 1.02550e-07 127292 integrals iter 10 energy = -76.0462176279 delta = 1.89010e-08 HOMO is 5 A = -0.500598 LUMO is 6 A = 0.149626 total scf energy = -76.0462176279 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 -0.04497848 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03593428 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03052531 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02777706 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02555396 5 A 4 A -> 11 A 10 A (++++) 6 0.02469724 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02433789 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02230554 4 A 4 A -> 8 A 8 A (+-+-) 9 0.02142438 4 A 3 A -> 10 A 12 A (+-+-) 10 -0.02109062 5 A 3 A -> 12 A 11 A (++++) RHF energy [au]: -76.046217627884 MP2 correlation energy [au]: -0.236675212757 MP2 energy [au]: -76.282892840641 D1(MP2) = 0.00926878 S2 matrix 1-norm = 0.00659134 S2 matrix inf-norm = 0.02379199 S2 diagnostic = 0.00449848 Largest S2 values (unique determinants): 1 0.00472224 4 A -> 6 A 2 0.00450655 3 A -> 12 A 3 0.00420068 3 A -> 7 A 4 0.00418088 5 A -> 27 A 5 -0.00417744 3 A -> 18 A 6 -0.00390041 4 A -> 28 A 7 -0.00374821 3 A -> 29 A 8 0.00352942 2 A -> 10 A 9 -0.00340568 3 A -> 21 A 10 0.00333867 4 A -> 20 A D2(MP1) = 0.11093323 CPHF: iter = 1 rms(P) = 0.0045846623 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021512225 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003484117 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000364364 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000077625 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010837 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000786 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000076 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 0.0000000000 0.0012745544 2 H 0.0000086087 -0.0000000000 -0.0006372772 3 H -0.0000086087 -0.0000000000 -0.0006372772 Max Gradient : 0.0012745544 0.0001000000 no Max Displacement : 0.0032293462 0.0001000000 no Gradient*Displace: 0.0000061298 0.0001000000 yes taking step of size 0.006128 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 -0.0000000000 0.3993593090] 2 H [ 0.7466550391 0.0000000000 -0.1996796545] 3 H [ -0.7466550391 0.0000000000 -0.1996796545] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.54437 Minimum orthogonalization residual = 0.0177201 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 = 9.1992563040 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.54437 Minimum orthogonalization residual = 0.0177201 127291 integrals iter 1 energy = -76.0462692830 delta = 8.91056e-02 127292 integrals iter 2 energy = -76.0462985526 delta = 6.27960e-04 127292 integrals iter 3 energy = -76.0462992096 delta = 1.05758e-04 127292 integrals iter 4 energy = -76.0462992346 delta = 1.46269e-05 127292 integrals iter 5 energy = -76.0462992379 delta = 4.96139e-06 127292 integrals iter 6 energy = -76.0462992382 delta = 1.01470e-06 127292 integrals iter 7 energy = -76.0462992382 delta = 4.06713e-07 127292 integrals iter 8 energy = -76.0462992382 delta = 8.95172e-08 127292 integrals iter 9 energy = -76.0462992382 delta = 1.04104e-08 HOMO is 5 A = -0.500511 LUMO is 6 A = 0.149785 total scf energy = -76.0462992382 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 -0.04497774 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03600874 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03055788 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02770846 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02559066 5 A 4 A -> 11 A 10 A (++++) 6 0.02468448 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02432534 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02228377 4 A 4 A -> 8 A 8 A (+-+-) 9 0.02143558 4 A 3 A -> 10 A 12 A (+-+-) 10 -0.02108019 5 A 3 A -> 12 A 11 A (++++) RHF energy [au]: -76.046299238217 MP2 correlation energy [au]: -0.236596606826 MP2 energy [au]: -76.282895845043 D1(MP2) = 0.00924579 S2 matrix 1-norm = 0.00659735 S2 matrix inf-norm = 0.02376072 S2 diagnostic = 0.00448793 Largest S2 values (unique determinants): 1 0.00470607 4 A -> 6 A 2 0.00448074 3 A -> 12 A 3 0.00419442 3 A -> 7 A 4 -0.00418059 5 A -> 27 A 5 -0.00416135 3 A -> 18 A 6 -0.00389972 4 A -> 28 A 7 0.00374211 3 A -> 29 A 8 0.00351959 2 A -> 10 A 9 0.00340658 3 A -> 21 A 10 0.00333852 4 A -> 20 A D2(MP1) = 0.11084203 CPHF: iter = 1 rms(P) = 0.0045792957 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021424069 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003463418 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000359482 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000076703 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010751 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000778 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000075 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 0.0000000000 0.0000091473 2 H 0.0000307882 -0.0000000000 -0.0000045736 3 H -0.0000307882 -0.0000000000 -0.0000045736 Max Gradient : 0.0000307882 0.0001000000 yes Max Displacement : 0.0001209411 0.0001000000 no Gradient*Displace: 0.0000000067 0.0001000000 yes taking step of size 0.000168 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 -0.0000000000 0.3993894871] 2 H [ 0.7465910399 0.0000000000 -0.1996947435] 3 H [ -0.7465910399 0.0000000000 -0.1996947435] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.54452 Minimum orthogonalization residual = 0.0177179 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 = 9.1994861599 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.54452 Minimum orthogonalization residual = 0.0177179 127291 integrals iter 1 energy = -76.0462992493 delta = 8.88940e-02 127292 integrals iter 2 energy = -76.0462994569 delta = 1.06740e-05 127292 integrals iter 3 energy = -76.0462994573 delta = 1.63564e-06 127292 integrals iter 4 energy = -76.0462994573 delta = 2.86811e-07 127292 integrals iter 5 energy = -76.0462994573 delta = 5.40531e-08 127292 integrals iter 6 energy = -76.0462994573 delta = 2.87867e-08 HOMO is 5 A = -0.500516 LUMO is 6 A = 0.149785 total scf energy = -76.0462994573 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 -0.04497741 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03600678 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03055692 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02770880 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02558971 5 A 4 A -> 11 A 10 A (++++) 6 -0.02468486 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02432583 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02228397 4 A 4 A -> 8 A 8 A (+-+-) 9 -0.02143561 4 A 3 A -> 10 A 12 A (+-+-) 10 0.02108051 5 A 3 A -> 12 A 11 A (++++) RHF energy [au]: -76.046299457311 MP2 correlation energy [au]: -0.236596390532 MP2 energy [au]: -76.282895847843 D1(MP2) = 0.00924578 S2 matrix 1-norm = 0.00659679 S2 matrix inf-norm = 0.02376013 S2 diagnostic = 0.00448787 Largest S2 values (unique determinants): 1 -0.00470577 4 A -> 6 A 2 0.00448067 3 A -> 12 A 3 -0.00419474 3 A -> 7 A 4 -0.00418055 5 A -> 27 A 5 -0.00416133 3 A -> 18 A 6 -0.00389958 4 A -> 28 A 7 -0.00374206 3 A -> 29 A 8 0.00351949 2 A -> 10 A 9 -0.00340647 3 A -> 21 A 10 -0.00333864 4 A -> 20 A D2(MP1) = 0.11084103 CPHF: iter = 1 rms(P) = 0.0045788397 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021422380 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003463289 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000359508 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000076701 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010751 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000778 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000075 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 -0.0000000000 -0.0000010795 2 H -0.0000009119 -0.0000000000 0.0000005398 3 H 0.0000009119 0.0000000000 0.0000005398 Max Gradient : 0.0000010795 0.0001000000 yes Max Displacement : 0.0000019382 0.0001000000 yes Gradient*Displace: 0.0000000000 0.0001000000 yes All convergence criteria have been met. The optimization has converged. Value of the MolecularEnergy: -76.2828958478 The external rank is 6 Computing molecular hessian from 6 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 A1 in c2v. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.54452 Minimum orthogonalization residual = 0.0177179 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 = 9.1994861599 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.54452 Minimum orthogonalization residual = 0.0177179 127291 integrals iter 1 energy = -76.0462992726 delta = 8.88949e-02 127292 integrals iter 2 energy = -76.0462994573 delta = 5.87550e-08 127292 integrals iter 3 energy = -76.0462994573 delta = 2.76826e-08 127292 integrals iter 4 energy = -76.0462994573 delta = 3.24535e-08 HOMO is 5 A = -0.500516 LUMO is 6 A = 0.149785 total scf energy = -76.0462994573 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 -0.04497741 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03600678 4 A 4 A -> 10 A 10 A (+-+-) 3 0.03055692 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02770880 3 A 3 A -> 8 A 8 A (+-+-) 5 0.02558971 5 A 4 A -> 11 A 10 A (++++) 6 0.02468486 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02432583 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02228397 4 A 4 A -> 8 A 8 A (+-+-) 9 -0.02143561 4 A 3 A -> 10 A 12 A (+-+-) 10 -0.02108052 5 A 3 A -> 12 A 11 A (++++) RHF energy [au]: -76.046299457311 MP2 correlation energy [au]: -0.236596390698 MP2 energy [au]: -76.282895848009 D1(MP2) = 0.00924578 S2 matrix 1-norm = 0.00659679 S2 matrix inf-norm = 0.02376013 S2 diagnostic = 0.00448787 Largest S2 values (unique determinants): 1 -0.00470577 4 A -> 6 A 2 0.00448067 3 A -> 12 A 3 -0.00419474 3 A -> 7 A 4 -0.00418055 5 A -> 27 A 5 -0.00416133 3 A -> 18 A 6 -0.00389958 4 A -> 28 A 7 -0.00374206 3 A -> 29 A 8 0.00351949 2 A -> 10 A 9 -0.00340647 3 A -> 21 A 10 -0.00333864 4 A -> 20 A D2(MP1) = 0.11084103 CPHF: iter = 1 rms(P) = 0.0045788400 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021422378 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003463289 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000359508 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000076701 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010751 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000778 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000075 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 -0.0000000000 -0.0000010796 2 H -0.0000009080 0.0000000000 0.0000005398 3 H 0.0000009080 0.0000000000 0.0000005398 Beginning displacement 1: Molecule: setting point group to c1 Displacement is A1 in c2v. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.55386 Minimum orthogonalization residual = 0.0175635 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 = 9.2182786859 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.55386 Minimum orthogonalization residual = 0.0175635 127291 integrals iter 1 energy = -76.0462768314 delta = 8.89915e-02 127292 integrals iter 2 energy = -76.0463481711 delta = 5.29122e-04 127292 integrals iter 3 energy = -76.0463493698 delta = 7.54074e-05 127292 integrals iter 4 energy = -76.0463494059 delta = 1.52932e-05 127292 integrals iter 5 energy = -76.0463494116 delta = 3.81146e-06 127292 integrals iter 6 energy = -76.0463494123 delta = 1.75115e-06 127292 integrals iter 7 energy = -76.0463494124 delta = 4.29576e-07 127289 integrals iter 8 energy = -76.0463494124 delta = 5.68577e-08 127292 integrals iter 9 energy = -76.0463494124 delta = 1.12650e-08 HOMO is 5 A = -0.500807 LUMO is 6 A = 0.149909 total scf energy = -76.0463494124 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 -0.04495378 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03591507 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03050980 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02769004 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02554587 5 A 4 A -> 11 A 10 A (++++) 6 0.02470326 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02435243 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02228355 4 A 4 A -> 8 A 8 A (+-+-) 9 0.02144453 4 A 3 A -> 10 A 12 A (+-+-) 10 -0.02109671 5 A 3 A -> 12 A 11 A (++++) RHF energy [au]: -76.046349412372 MP2 correlation energy [au]: -0.236533509718 MP2 energy [au]: -76.282882922089 D1(MP2) = 0.00923137 S2 matrix 1-norm = 0.00656218 S2 matrix inf-norm = 0.02369973 S2 diagnostic = 0.00447770 Largest S2 values (unique determinants): 1 0.00467557 4 A -> 6 A 2 0.00446008 3 A -> 12 A 3 0.00421357 3 A -> 7 A 4 0.00417732 5 A -> 27 A 5 0.00415004 3 A -> 18 A 6 0.00388953 4 A -> 28 A 7 -0.00373532 3 A -> 29 A 8 -0.00350643 2 A -> 10 A 9 -0.00339921 3 A -> 21 A 10 -0.00334691 4 A -> 20 A D2(MP1) = 0.11071578 CPHF: iter = 1 rms(P) = 0.0045436865 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021250106 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003441773 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000358438 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000075982 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010669 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000773 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000074 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 0.0000000000 -0.0015188570 2 H -0.0022135605 0.0000000000 0.0007594285 3 H 0.0022135605 -0.0000000000 0.0007594285 Beginning displacement 2: Molecule: setting point group to c1 Displacement is A1 in c2v. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.55121 Minimum orthogonalization residual = 0.0174645 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 = 9.2429290198 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.55121 Minimum orthogonalization residual = 0.0174645 127291 integrals iter 1 energy = -76.0463361278 delta = 8.96026e-02 127292 integrals iter 2 energy = -76.0466065429 delta = 2.09817e-03 127292 integrals iter 3 energy = -76.0466128673 delta = 3.45774e-04 127292 integrals iter 4 energy = -76.0466131800 delta = 5.07953e-05 127292 integrals iter 5 energy = -76.0466132210 delta = 1.58613e-05 127292 integrals iter 6 energy = -76.0466132277 delta = 5.79021e-06 127292 integrals iter 7 energy = -76.0466132282 delta = 1.62260e-06 127292 integrals iter 8 energy = -76.0466132282 delta = 2.94381e-07 127292 integrals iter 9 energy = -76.0466132282 delta = 3.20260e-08 HOMO is 5 A = -0.500666 LUMO is 6 A = 0.150509 total scf energy = -76.0466132282 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 -0.04493895 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03611883 4 A 4 A -> 10 A 10 A (+-+-) 3 0.03059542 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02744500 3 A 3 A -> 8 A 8 A (+-+-) 5 0.02564686 5 A 4 A -> 11 A 10 A (++++) 6 -0.02466967 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02432392 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02220886 4 A 4 A -> 8 A 8 A (+-+-) 9 0.02148725 4 A 3 A -> 10 A 12 A (+-+-) 10 0.02106983 5 A 3 A -> 12 A 11 A (++++) RHF energy [au]: -76.046613228211 MP2 correlation energy [au]: -0.236237855936 MP2 energy [au]: -76.282851084147 D1(MP2) = 0.00914752 S2 matrix 1-norm = 0.00656312 S2 matrix inf-norm = 0.02356322 S2 diagnostic = 0.00443733 Largest S2 values (unique determinants): 1 -0.00460486 4 A -> 6 A 2 0.00436287 3 A -> 12 A 3 -0.00420292 3 A -> 7 A 4 -0.00417467 5 A -> 27 A 5 0.00408877 3 A -> 18 A 6 0.00388220 4 A -> 28 A 7 -0.00371121 3 A -> 29 A 8 0.00346633 2 A -> 10 A 9 0.00339965 3 A -> 21 A 10 0.00334800 4 A -> 20 A D2(MP1) = 0.11034551 CPHF: iter = 1 rms(P) = 0.0045076285 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0020865717 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003361434 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000341831 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000072579 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010345 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000743 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000071 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 0.0000000000 -0.0066002602 2 H -0.0033285464 -0.0000000000 0.0033001301 3 H 0.0033285464 -0.0000000000 0.0033001301 Beginning displacement 3: Molecule: setting point group to c1 Displacement is A1 in c2v. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.5352 Minimum orthogonalization residual = 0.0178772 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 = 9.1806584084 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.5352 Minimum orthogonalization residual = 0.0178772 127284 integrals iter 1 energy = -76.0458464713 delta = 8.80455e-02 127292 integrals iter 2 energy = -76.0462136911 delta = 2.06910e-03 127291 integrals iter 3 energy = -76.0462213433 delta = 3.29730e-04 127292 integrals iter 4 energy = -76.0462219426 delta = 5.97794e-05 127291 integrals iter 5 energy = -76.0462220431 delta = 1.97271e-05 127291 integrals iter 6 energy = -76.0462220679 delta = 1.21202e-05 127292 integrals iter 7 energy = -76.0462220686 delta = 1.86786e-06 127291 integrals iter 8 energy = -76.0462220687 delta = 4.19481e-07 127292 integrals iter 9 energy = -76.0462220687 delta = 5.96647e-08 127292 integrals iter 10 energy = -76.0462220687 delta = 1.97634e-08 HOMO is 5 A = -0.500224 LUMO is 6 A = 0.149654 total scf energy = -76.0462220687 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 -0.04500091 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03609743 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03060346 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02772805 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02563313 5 A 4 A -> 11 A 10 A (++++) 6 0.02466625 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02429945 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02228357 4 A 4 A -> 8 A 8 A (+-+-) 9 0.02142583 4 A 3 A -> 10 A 12 A (+-+-) 10 -0.02106413 5 A 3 A -> 12 A 11 A (++++) RHF energy [au]: -76.046222068686 MP2 correlation energy [au]: -0.236660921116 MP2 energy [au]: -76.282882989802 D1(MP2) = 0.00926075 S2 matrix 1-norm = 0.00663208 S2 matrix inf-norm = 0.02382102 S2 diagnostic = 0.00449835 Largest S2 values (unique determinants): 1 0.00473661 4 A -> 6 A 2 -0.00450135 3 A -> 12 A 3 0.00418380 5 A -> 27 A 4 0.00417602 3 A -> 7 A 5 0.00417238 3 A -> 18 A 6 -0.00390969 4 A -> 28 A 7 -0.00374890 3 A -> 29 A 8 0.00353260 2 A -> 10 A 9 -0.00341372 3 A -> 21 A 10 -0.00333018 4 A -> 20 A D2(MP1) = 0.11096836 CPHF: iter = 1 rms(P) = 0.0046141744 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021596698 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003485379 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000360730 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000077437 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010833 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000782 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000076 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 0.0000000000 0.0014839676 2 H 0.0021938988 -0.0000000000 -0.0007419838 3 H -0.0021938988 0.0000000000 -0.0007419838 Beginning displacement 4: Molecule: setting point group to c1 Displacement is A1 in c2v. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.5378 Minimum orthogonalization residual = 0.0179777 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 = 9.1562787929 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.5378 Minimum orthogonalization residual = 0.0179777 127291 integrals iter 1 energy = -76.0456234868 delta = 8.82821e-02 127292 integrals iter 2 energy = -76.0458864517 delta = 1.99074e-03 127292 integrals iter 3 energy = -76.0458927088 delta = 3.39556e-04 127292 integrals iter 4 energy = -76.0458930241 delta = 4.91282e-05 127292 integrals iter 5 energy = -76.0458930676 delta = 1.54230e-05 127292 integrals iter 6 energy = -76.0458930774 delta = 7.22316e-06 127292 integrals iter 7 energy = -76.0458930780 delta = 1.72134e-06 127292 integrals iter 8 energy = -76.0458930780 delta = 2.95521e-07 127292 integrals iter 9 energy = -76.0458930780 delta = 3.28095e-08 HOMO is 5 A = -0.500372 LUMO is 6 A = 0.149056 total scf energy = -76.0458930780 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 -0.04501506 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03589322 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03051757 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02796659 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02553157 5 A 4 A -> 11 A 10 A (++++) 6 -0.02469970 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02432805 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02235699 4 A 4 A -> 8 A 8 A (+-+-) 9 -0.02138359 4 A 3 A -> 10 A 12 A (+-+-) 10 -0.02115968 3 A 3 A -> 7 A 7 A (+-+-) RHF energy [au]: -76.045893077986 MP2 correlation energy [au]: -0.236958674000 MP2 energy [au]: -76.282851751986 D1(MP2) = 0.00934621 S2 matrix 1-norm = 0.00662859 S2 matrix inf-norm = 0.02395803 S2 diagnostic = 0.00453941 Largest S2 values (unique determinants): 1 0.00480645 4 A -> 6 A 2 0.00459947 3 A -> 12 A 3 0.00423226 3 A -> 18 A 4 -0.00418752 3 A -> 7 A 5 0.00418634 5 A -> 27 A 6 -0.00391719 4 A -> 28 A 7 -0.00377282 3 A -> 29 A 8 -0.00357232 2 A -> 10 A 9 -0.00341506 3 A -> 21 A 10 -0.00332589 4 A -> 20 A D2(MP1) = 0.11134125 CPHF: iter = 1 rms(P) = 0.0046506073 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021986458 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003566744 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000377979 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000080975 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000011168 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000815 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000079 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 -0.0000000000 0.0064740976 2 H 0.0031997251 0.0000000000 -0.0032370488 3 H -0.0031997251 0.0000000000 -0.0032370488 Beginning displacement 5: Displacement is B1 in c2v. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.54453 Minimum orthogonalization residual = 0.0177092 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 = 9.1997559131 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.54453 Minimum orthogonalization residual = 0.0177092 127291 integrals iter 1 energy = -76.0456829473 delta = 8.97621e-02 127292 integrals iter 2 energy = -76.0462240940 delta = 2.37345e-03 127290 integrals iter 3 energy = -76.0462353087 delta = 3.75697e-04 127292 integrals iter 4 energy = -76.0462361693 delta = 6.47841e-05 127292 integrals iter 5 energy = -76.0462362763 delta = 1.98067e-05 127292 integrals iter 6 energy = -76.0462362992 delta = 1.01245e-05 127292 integrals iter 7 energy = -76.0462363002 delta = 2.12405e-06 127292 integrals iter 8 energy = -76.0462363002 delta = 4.64694e-07 127292 integrals iter 9 energy = -76.0462363002 delta = 9.66044e-08 127292 integrals iter 10 energy = -76.0462363002 delta = 2.79211e-08 HOMO is 5 A = -0.500520 LUMO is 6 A = 0.149770 total scf energy = -76.0462363002 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 -0.04497634 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03600043 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03055327 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02767174 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02558655 5 A 4 A -> 11 A 10 A (++++) 6 0.02468197 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02432165 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02229306 4 A 4 A -> 8 A 8 A (+-+-) 9 0.02143052 4 A 3 A -> 10 A 12 A (+-+-) 10 -0.02107784 5 A 3 A -> 12 A 11 A (++++) RHF energy [au]: -76.046236300233 MP2 correlation energy [au]: -0.236596175724 MP2 energy [au]: -76.282832475957 D1(MP2) = 0.00925335 S2 matrix 1-norm = 0.00660836 S2 matrix inf-norm = 0.02433743 S2 diagnostic = 0.00448833 Largest S2 values (unique determinants): 1 -0.00470503 4 A -> 6 A 2 -0.00448000 3 A -> 12 A 3 0.00419457 3 A -> 7 A 4 -0.00418047 5 A -> 27 A 5 -0.00415731 3 A -> 18 A 6 -0.00389976 4 A -> 28 A 7 -0.00374096 3 A -> 29 A 8 0.00351868 2 A -> 10 A 9 -0.00340671 3 A -> 21 A 10 0.00333910 4 A -> 20 A D2(MP1) = 0.11088509 CPHF: iter = 1 rms(P) = 0.0045794551 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021437757 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003465213 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000359831 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000076736 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010766 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000789 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000081 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0093904938 -0.0000000000 -0.0001630553 2 H -0.0047742325 0.0000000000 0.0038495927 3 H -0.0046162614 0.0000000000 -0.0036865374 The external rank is 6 Frequencies (cm-1; negative is imaginary): A1 1 3909.84 2 1667.02 B1 3 4017.79 THERMODYNAMIC ANALYSIS: Contributions to the nonelectronic enthalpy at 298.15 K: kJ/mol kcal/mol E0vib = 57.3888 13.7162 Evib(T) = 0.0064 0.0015 Erot(T) = 3.7185 0.8887 Etrans(T) = 3.7185 0.8887 PV(T) = 2.4790 0.5925 Total nonelectronic enthalpy: H_nonel(T) = 67.3110 16.0877 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) = 43.7683 10.4609 S_vib(T) = 0.0241 0.0058 S_el = 0.0000 0.0000 Total entropy: S_total(T,P) = 188.5944 45.0751 Various data used for thermodynamic analysis: Nonlinear molecule Principal moments of inertia (amu*angstrom^2): 0.64246, 1.12352, 1.76598 Point group: c2v Order of point group: 4 Rotational symmetry number: 2 Rotational temperatures (K): 37.7522, 21.5877, 13.7342 Electronic degeneracy: 1 MBPT2: Function Parameters: value_accuracy = 5.739996e-07 (1.000000e-06) gradient_accuracy = 0.000000e+00 (4.622720e-08) 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 0.3993894871] 2 H [ 0.7465910399 0.0000000000 -0.1996947435] 3 H [ -0.7465910399 0.0000000000 -0.1996947435] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.95724 1 2 O-H STRE s2 0.95724 1 3 O-H Bends: BEND b1 102.51106 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 = 5.739996e-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 0.3993894871] 2 H [ 0.7465910399 0.0000000000 -0.1996947435] 3 H [ -0.7465910399 0.0000000000 -0.1996947435] } ) 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_mp2006311gssc2voptfrq.in" were ignored: mpqc:mole:reference:guess_wavefunction:multiplicity mpqc:mole:reference:multiplicity CPU Wall mpqc: 13.79 14.87 calc: 6.23 6.75 mp2-mem: 6.19 6.71 Laj: 0.38 0.47 make_gmat for Laj: 0.35 0.43 gmat: 0.35 0.43 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.11 0.13 make_gmat for Wkj: 0.05 0.07 gmat: 0.05 0.07 cphf: 0.59 0.62 gmat: 0.54 0.57 hcore contrib.: 0.10 0.10 mp2 passes: 2.28 2.35 1. q.b.t.: 0.04 0.03 2. q.b.t.: 0.01 0.02 3. q.t.: 0.03 0.03 3.qbt+4.qbt+non-sep contrib.: 1.17 1.22 4. q.t.: 0.02 0.02 Pab and Wab: 0.09 0.08 Pkj and Wkj: 0.01 0.02 Waj and Laj: 0.01 0.02 compute ecorr: 0.00 0.01 divide (ia|jb)'s: 0.02 0.00 erep+1.qt+2.qt: 0.88 0.90 overlap contrib.: 0.02 0.03 sep 2PDM contrib.: 0.77 0.98 vector: 1.31 1.39 density: 0.02 0.02 evals: 0.06 0.08 extrap: 0.06 0.08 fock: 0.95 1.02 accum: 0.00 0.00 ao_gmat: 0.89 0.98 start thread: 0.89 0.86 stop thread: 0.00 0.10 init pmax: 0.01 0.00 local data: 0.00 0.01 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.03 0.02 vector: 0.03 0.02 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.01 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: 7.41 7.97 mp2-mem: 7.38 7.93 Laj: 0.48 0.57 make_gmat for Laj: 0.42 0.52 gmat: 0.42 0.52 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.18 0.16 make_gmat for Wkj: 0.11 0.09 gmat: 0.11 0.09 cphf: 0.68 0.74 gmat: 0.62 0.68 hcore contrib.: 0.12 0.12 mp2 passes: 2.77 2.82 1. q.b.t.: 0.04 0.03 2. q.b.t.: 0.02 0.03 3. q.t.: 0.03 0.03 3.qbt+4.qbt+non-sep contrib.: 1.40 1.46 4. q.t.: 0.03 0.03 Pab and Wab: 0.09 0.09 Pkj and Wkj: 0.03 0.02 Waj and Laj: 0.02 0.02 compute ecorr: 0.00 0.01 divide (ia|jb)'s: 0.01 0.00 erep+1.qt+2.qt: 1.09 1.07 overlap contrib.: 0.02 0.03 sep 2PDM contrib.: 0.92 1.18 vector: 1.41 1.54 density: 0.02 0.02 evals: 0.08 0.09 extrap: 0.05 0.08 fock: 1.04 1.14 accum: 0.00 0.00 ao_gmat: 0.97 1.10 start thread: 0.97 0.97 stop thread: 0.00 0.12 init pmax: 0.00 0.00 local data: 0.02 0.01 setup: 0.02 0.00 sum: 0.00 0.00 symm: 0.02 0.02 input: 0.14 0.14 End Time: Sat Apr 6 13:35:17 2002