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 13:34:37 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_mp2006311gssc1optfrq restart_file = h2ofrq_mp2006311gssc1optfrq.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 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 = 4.54452 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 A in c1. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.53372 Minimum orthogonalization residual = 0.0179615 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 = 9.1652196399 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.53372 Minimum orthogonalization residual = 0.0179615 127284 integrals iter 1 energy = -76.0459188137 delta = 8.85232e-02 127292 integrals iter 2 energy = -76.0460574985 delta = 1.02483e-03 127290 integrals iter 3 energy = -76.0460601286 delta = 1.58038e-04 127292 integrals iter 4 energy = -76.0460603200 delta = 3.00284e-05 127291 integrals iter 5 energy = -76.0460603510 delta = 1.00185e-05 127290 integrals iter 6 energy = -76.0460603584 delta = 6.10719e-06 127292 integrals iter 7 energy = -76.0460603587 delta = 1.05894e-06 127291 integrals iter 8 energy = -76.0460603587 delta = 2.08079e-07 127292 integrals iter 9 energy = -76.0460603587 delta = 5.02690e-08 127292 integrals iter 10 energy = -76.0460603587 delta = 1.38497e-08 HOMO is 5 A = -0.500207 LUMO is 6 A = 0.149364 total scf energy = -76.0460603587 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 -0.04501318 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03603615 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03057983 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02783102 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02560215 5 A 4 A -> 11 A 10 A (++++) 6 0.02467483 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02430365 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02231557 4 A 4 A -> 8 A 8 A (+-+-) 9 0.02140475 4 A 3 A -> 10 A 12 A (+-+-) 10 -0.02107431 5 A 3 A -> 11 A 7 A (+-+-) RHF energy [au]: -76.046060358680 MP2 correlation energy [au]: -0.236803603083 MP2 energy [au]: -76.282863961763 D1(MP2) = 0.00930138 S2 matrix 1-norm = 0.00664501 S2 matrix inf-norm = 0.02407348 S2 diagnostic = 0.00451852 Largest S2 values (unique determinants): 1 0.00477472 4 A -> 6 A 2 -0.00454839 3 A -> 12 A 3 0.00420068 3 A -> 18 A 4 0.00418575 5 A -> 27 A 5 -0.00417532 3 A -> 7 A 6 0.00391561 4 A -> 28 A 7 0.00376075 3 A -> 29 A 8 -0.00355294 2 A -> 10 A 9 -0.00341615 3 A -> 21 A 10 -0.00332683 4 A -> 20 A D2(MP1) = 0.11116447 CPHF: iter = 1 rms(P) = 0.0046394917 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021811848 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003525921 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000368281 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000079128 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010998 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000798 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000078 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0027501303 -0.0000000000 0.0039751030 2 H 0.0018449768 0.0000000000 -0.0008895234 3 H -0.0045951072 0.0000000000 -0.0030855796 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 = 4.54799 Minimum orthogonalization residual = 0.0176283 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 = 9.2116266728 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.54799 Minimum orthogonalization residual = 0.0176283 127291 integrals iter 1 energy = -76.0459735792 delta = 8.94699e-02 127292 integrals iter 2 energy = -76.0463070777 delta = 1.58771e-03 127292 integrals iter 3 energy = -76.0463133135 delta = 2.40965e-04 127292 integrals iter 4 energy = -76.0463137746 delta = 4.41144e-05 127292 integrals iter 5 energy = -76.0463138370 delta = 1.38170e-05 127291 integrals iter 6 energy = -76.0463138529 delta = 8.51187e-06 127292 integrals iter 7 energy = -76.0463138534 delta = 1.59512e-06 127292 integrals iter 8 energy = -76.0463138535 delta = 3.04417e-07 127292 integrals iter 9 energy = -76.0463138535 delta = 7.50932e-08 127292 integrals iter 10 energy = -76.0463138535 delta = 2.11541e-08 HOMO is 5 A = -0.500618 LUMO is 6 A = 0.149923 total scf energy = -76.0463138535 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 -0.04496419 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03599659 4 A 4 A -> 10 A 10 A (+-+-) 3 0.03054818 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02762770 3 A 3 A -> 8 A 8 A (+-+-) 5 0.02558532 5 A 4 A -> 11 A 10 A (++++) 6 -0.02468442 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02432842 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02227983 4 A 4 A -> 8 A 8 A (+-+-) 9 0.02144187 4 A 3 A -> 10 A 12 A (+-+-) 10 0.02108045 5 A 3 A -> 12 A 11 A (++++) RHF energy [au]: -76.046313853469 MP2 correlation energy [au]: -0.236520816409 MP2 energy [au]: -76.282834669877 D1(MP2) = 0.00923253 S2 matrix 1-norm = 0.00659313 S2 matrix inf-norm = 0.02426021 S2 diagnostic = 0.00447731 Largest S2 values (unique determinants): 1 0.00468083 4 A -> 6 A 2 0.00445539 3 A -> 12 A 3 -0.00420057 3 A -> 7 A 4 0.00417870 5 A -> 27 A 5 0.00414310 3 A -> 18 A 6 0.00389432 4 A -> 28 A 7 0.00373427 3 A -> 29 A 8 -0.00350672 2 A -> 10 A 9 -0.00340362 3 A -> 21 A 10 0.00334296 4 A -> 20 A D2(MP1) = 0.11076739 CPHF: iter = 1 rms(P) = 0.0045587602 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021300717 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003442702 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000356555 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000075861 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010676 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000781 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000079 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0090243371 0.0000000000 -0.0016115727 2 H -0.0056824683 0.0000000000 0.0044314799 3 H -0.0033418688 -0.0000000000 -0.0028199072 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 = 4.54625 Minimum orthogonalization residual = 0.017564 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 = 9.2295405113 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.54625 Minimum orthogonalization residual = 0.017564 127291 integrals iter 1 energy = -76.0461241602 delta = 8.93831e-02 127292 integrals iter 2 energy = -76.0465523160 delta = 1.89301e-03 127292 integrals iter 3 energy = -76.0465609521 delta = 3.03597e-04 127292 integrals iter 4 energy = -76.0465615498 delta = 5.21579e-05 127292 integrals iter 5 energy = -76.0465616245 delta = 1.71841e-05 127292 integrals iter 6 energy = -76.0465616316 delta = 5.57979e-06 127292 integrals iter 7 energy = -76.0465616320 delta = 1.04848e-06 127292 integrals iter 8 energy = -76.0465616320 delta = 4.08074e-07 127292 integrals iter 9 energy = -76.0465616320 delta = 7.66294e-08 127292 integrals iter 10 energy = -76.0465616320 delta = 2.14693e-08 HOMO is 5 A = -0.500515 LUMO is 6 A = 0.150372 total scf energy = -76.0465616320 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 -0.04495412 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03614762 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03061247 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02748318 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02566033 5 A 4 A -> 11 A 10 A (++++) 6 -0.02466314 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02431227 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02221712 4 A 4 A -> 8 A 8 A (+-+-) 9 -0.02147746 4 A 3 A -> 10 A 12 A (+-+-) 10 0.02106379 5 A 3 A -> 12 A 11 A (++++) RHF energy [au]: -76.046561632009 MP2 correlation energy [au]: -0.236306435909 MP2 energy [au]: -76.282868067917 D1(MP2) = 0.00916494 S2 matrix 1-norm = 0.00658305 S2 matrix inf-norm = 0.02363167 S2 diagnostic = 0.00444750 Largest S2 values (unique determinants): 1 -0.00462966 4 A -> 6 A 2 0.00438503 3 A -> 12 A 3 0.00419374 3 A -> 7 A 4 -0.00417681 5 A -> 27 A 5 0.00410169 3 A -> 18 A 6 -0.00388870 4 A -> 28 A 7 -0.00371775 3 A -> 29 A 8 0.00347813 2 A -> 10 A 9 -0.00340354 3 A -> 21 A 10 -0.00334301 4 A -> 20 A D2(MP1) = 0.11045703 CPHF: iter = 1 rms(P) = 0.0045312205 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021003055 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003382327 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000344258 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000073345 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010426 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000748 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000072 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0003290590 0.0000000000 -0.0051586436 2 H -0.0017775295 -0.0000000000 0.0024482849 3 H 0.0021065886 -0.0000000000 0.0027103587 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 = 4.55535 Minimum orthogonalization residual = 0.0174761 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 = 9.2340462280 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.55535 Minimum orthogonalization residual = 0.0174761 127291 integrals iter 1 energy = -76.0463027268 delta = 8.86084e-02 127292 integrals iter 2 energy = -76.0464700748 delta = 1.17208e-03 127292 integrals iter 3 energy = -76.0464733864 delta = 1.96083e-04 127292 integrals iter 4 energy = -76.0464734783 delta = 2.81297e-05 127292 integrals iter 5 energy = -76.0464734883 delta = 6.26134e-06 127291 integrals iter 6 energy = -76.0464734905 delta = 3.21588e-06 127292 integrals iter 7 energy = -76.0464734908 delta = 1.23311e-06 127292 integrals iter 8 energy = -76.0464734908 delta = 1.99811e-07 127292 integrals iter 9 energy = -76.0464734908 delta = 2.91408e-08 HOMO is 5 A = -0.500830 LUMO is 6 A = 0.150197 total scf energy = -76.0464734908 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 -0.04494068 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03597564 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03053267 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02757817 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02557630 5 A 4 A -> 11 A 10 A (++++) 6 -0.02469379 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02434725 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02225289 4 A 4 A -> 8 A 8 A (+-+-) 9 -0.02146461 4 A 3 A -> 10 A 12 A (+-+-) 10 0.02108950 5 A 3 A -> 12 A 11 A (++++) RHF energy [au]: -76.046473490815 MP2 correlation energy [au]: -0.236389756175 MP2 energy [au]: -76.282863246990 D1(MP2) = 0.00919215 S2 matrix 1-norm = 0.00655660 S2 matrix inf-norm = 0.02379711 S2 diagnostic = 0.00445769 Largest S2 values (unique determinants): 1 0.00463725 4 A -> 6 A 2 0.00441302 3 A -> 12 A 3 0.00421395 3 A -> 7 A 4 -0.00417527 5 A -> 27 A 5 0.00412095 3 A -> 18 A 6 0.00388357 4 A -> 28 A 7 0.00372307 3 A -> 29 A 8 0.00348573 2 A -> 10 A 9 -0.00339721 3 A -> 21 A 10 -0.00335050 4 A -> 20 A D2(MP1) = 0.11052730 CPHF: iter = 1 rms(P) = 0.0045187244 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021041361 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003401810 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000351035 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000074332 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010509 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000760 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000073 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0028723485 0.0000000000 -0.0041247753 2 H -0.0018748167 -0.0000000000 0.0009043109 3 H 0.0047471652 -0.0000000000 0.0032204644 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 = 4.54107 Minimum orthogonalization residual = 0.0177919 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 = 9.1878666038 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.54107 Minimum orthogonalization residual = 0.0177919 127291 integrals iter 1 energy = -76.0458305572 delta = 8.83863e-02 127292 integrals iter 2 energy = -76.0461572016 delta = 1.49990e-03 127292 integrals iter 3 energy = -76.0461634244 delta = 2.34610e-04 127292 integrals iter 4 energy = -76.0461638986 delta = 4.46301e-05 127292 integrals iter 5 energy = -76.0461639705 delta = 1.46175e-05 127291 integrals iter 6 energy = -76.0461639884 delta = 9.05882e-06 127292 integrals iter 7 energy = -76.0461639889 delta = 1.66557e-06 127292 integrals iter 8 energy = -76.0461639890 delta = 3.14257e-07 127292 integrals iter 9 energy = -76.0461639890 delta = 8.01758e-08 127292 integrals iter 10 energy = -76.0461639890 delta = 2.22549e-08 HOMO is 5 A = -0.500422 LUMO is 6 A = 0.149620 total scf energy = -76.0461639890 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 -0.04498860 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03600536 4 A 4 A -> 10 A 10 A (+-+-) 3 0.03055895 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02772222 3 A 3 A -> 8 A 8 A (+-+-) 5 0.02558831 5 A 4 A -> 11 A 10 A (++++) 6 -0.02467998 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02431564 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02230450 4 A 4 A -> 8 A 8 A (+-+-) 9 0.02142000 4 A 3 A -> 10 A 12 A (+-+-) 10 0.02107566 5 A 3 A -> 12 A 11 A (++++) RHF energy [au]: -76.046163988974 MP2 correlation energy [au]: -0.236671635784 MP2 energy [au]: -76.282835624757 D1(MP2) = 0.00927288 S2 matrix 1-norm = 0.00662269 S2 matrix inf-norm = 0.02436197 S2 diagnostic = 0.00449932 Largest S2 values (unique determinants): 1 -0.00472941 4 A -> 6 A 2 -0.00450476 3 A -> 12 A 3 -0.00418858 3 A -> 7 A 4 -0.00418226 5 A -> 27 A 5 0.00417221 3 A -> 18 A 6 -0.00390517 4 A -> 28 A 7 -0.00374784 3 A -> 29 A 8 0.00353077 2 A -> 10 A 9 0.00340980 3 A -> 21 A 10 0.00333513 4 A -> 20 A D2(MP1) = 0.11099507 CPHF: iter = 1 rms(P) = 0.0046000872 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021572669 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003487468 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000363077 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000077612 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010854 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000795 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000081 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0088842434 0.0000000000 0.0013011040 2 H 0.0054595206 -0.0000000000 -0.0042109078 3 H 0.0034247228 -0.0000000000 0.0029098038 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 = 4.54274 Minimum orthogonalization residual = 0.0178793 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 = 9.1693570884 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.54274 Minimum orthogonalization residual = 0.0178793 127291 integrals iter 1 energy = -76.0455449191 delta = 8.84708e-02 127292 integrals iter 2 energy = -76.0459677129 delta = 1.82868e-03 127292 integrals iter 3 energy = -76.0459763570 delta = 3.01748e-04 127292 integrals iter 4 energy = -76.0459769707 delta = 5.20602e-05 127292 integrals iter 5 energy = -76.0459770461 delta = 1.59520e-05 127292 integrals iter 6 energy = -76.0459770600 delta = 7.22429e-06 127292 integrals iter 7 energy = -76.0459770609 delta = 1.95127e-06 127292 integrals iter 8 energy = -76.0459770609 delta = 3.89110e-07 127292 integrals iter 9 energy = -76.0459770609 delta = 7.92262e-08 127292 integrals iter 10 energy = -76.0459770609 delta = 2.34910e-08 HOMO is 5 A = -0.500518 LUMO is 6 A = 0.149193 total scf energy = -76.0459770609 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 -0.04500061 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03586405 4 A 4 A -> 10 A 10 A (+-+-) 3 0.03050070 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02793075 3 A 3 A -> 8 A 8 A (+-+-) 5 0.02551810 5 A 4 A -> 11 A 10 A (++++) 6 0.02470664 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02433992 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02234913 4 A 4 A -> 8 A 8 A (+-+-) 9 -0.02139355 4 A 3 A -> 10 A 12 A (+-+-) 10 0.02110818 5 A 3 A -> 11 A 7 A (+-+-) RHF energy [au]: -76.045977060942 MP2 correlation energy [au]: -0.236891064641 MP2 energy [au]: -76.282868125584 D1(MP2) = 0.00932870 S2 matrix 1-norm = 0.00660998 S2 matrix inf-norm = 0.02392921 S2 diagnostic = 0.00452913 Largest S2 values (unique determinants): 1 0.00478167 4 A -> 6 A 2 0.00457718 3 A -> 12 A 3 0.00421942 3 A -> 18 A 4 -0.00419701 3 A -> 7 A 5 -0.00418428 5 A -> 27 A 6 -0.00391076 4 A -> 28 A 7 0.00376650 3 A -> 29 A 8 0.00356074 2 A -> 10 A 9 -0.00341072 3 A -> 21 A 10 0.00333076 4 A -> 20 A D2(MP1) = 0.11122999 CPHF: iter = 1 rms(P) = 0.0046267228 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021844847 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003545531 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000375432 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000080168 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000011085 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000808 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000078 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0003111930 0.0000000000 0.0051315960 2 H 0.0017238558 -0.0000000000 -0.0024400404 3 H -0.0020350488 0.0000000000 -0.0026915555 The external rank is 6 Frequencies (cm-1; negative is imaginary): A 1 4017.83 2 3910.04 3 1666.88 THERMODYNAMIC ANALYSIS: Contributions to the nonelectronic enthalpy at 298.15 K: kJ/mol kcal/mol E0vib = 57.3894 13.7164 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) = 67.3117 16.0879 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) = 49.5315 11.8383 S_vib(T) = 0.0242 0.0058 S_el = 0.0000 0.0000 Total entropy: S_total(T,P) = 194.3576 46.4526 Various data used for thermodynamic analysis: Nonlinear molecule Principal moments of inertia (amu*angstrom^2): 0.64246, 1.12352, 1.76598 Point group: c1 Order of point group: 1 Rotational symmetry number: 1 Rotational temperatures (K): 37.7522, 21.5877, 13.7342 Electronic degeneracy: 1 MBPT2: Function Parameters: value_accuracy = 6.206982e-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 = 6.206982e-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_mp2006311gssc1optfrq.in" were ignored: mpqc:mole:reference:guess_wavefunction:multiplicity mpqc:mole:reference:multiplicity CPU Wall mpqc: 15.04 16.25 calc: 6.28 6.76 mp2-mem: 6.25 6.72 Laj: 0.40 0.48 make_gmat for Laj: 0.36 0.43 gmat: 0.36 0.43 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.14 0.13 make_gmat for Wkj: 0.08 0.07 gmat: 0.08 0.07 cphf: 0.57 0.61 gmat: 0.50 0.57 hcore contrib.: 0.11 0.10 mp2 passes: 2.30 2.36 1. q.b.t.: 0.02 0.03 2. q.b.t.: 0.03 0.02 3. q.t.: 0.03 0.03 3.qbt+4.qbt+non-sep contrib.: 1.17 1.21 4. q.t.: 0.02 0.02 Pab and Wab: 0.08 0.08 Pkj and Wkj: 0.02 0.02 Waj and Laj: 0.02 0.02 compute ecorr: 0.01 0.01 divide (ia|jb)'s: 0.00 0.00 erep+1.qt+2.qt: 0.90 0.91 overlap contrib.: 0.02 0.03 sep 2PDM contrib.: 0.76 0.98 vector: 1.29 1.39 density: 0.02 0.02 evals: 0.08 0.08 extrap: 0.07 0.08 fock: 0.94 1.01 accum: 0.00 0.00 ao_gmat: 0.89 0.97 start thread: 0.86 0.86 stop thread: 0.01 0.10 init pmax: 0.00 0.00 local data: 0.03 0.01 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.01 0.02 vector: 0.03 0.02 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.02 0.01 accum: 0.00 0.00 ao_gmat: 0.02 0.01 start thread: 0.01 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: 8.61 9.33 mp2-mem: 8.57 9.30 Laj: 0.54 0.66 make_gmat for Laj: 0.48 0.60 gmat: 0.48 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: 0.84 0.86 gmat: 0.80 0.80 hcore contrib.: 0.14 0.14 mp2 passes: 3.18 3.28 1. q.b.t.: 0.05 0.04 2. q.b.t.: 0.02 0.03 3. q.t.: 0.03 0.04 3.qbt+4.qbt+non-sep contrib.: 1.61 1.70 4. q.t.: 0.03 0.03 Pab and Wab: 0.12 0.11 Pkj and Wkj: 0.02 0.03 Waj and Laj: 0.02 0.02 compute ecorr: 0.01 0.01 divide (ia|jb)'s: 0.01 0.01 erep+1.qt+2.qt: 1.25 1.26 overlap contrib.: 0.02 0.04 sep 2PDM contrib.: 1.06 1.38 vector: 1.73 1.86 density: 0.04 0.03 evals: 0.11 0.11 extrap: 0.08 0.10 fock: 1.22 1.38 accum: 0.00 0.00 ao_gmat: 1.17 1.33 start thread: 1.16 1.17 stop thread: 0.01 0.15 init pmax: 0.00 0.00 local data: 0.01 0.02 setup: 0.01 0.00 sum: 0.00 0.00 symm: 0.03 0.02 input: 0.14 0.14 End Time: Sat Apr 6 13:34:53 2002