From f034bf496b73561094fabf2c6fa583d546113ba5 Mon Sep 17 00:00:00 2001 From: arclaw-rgb Date: Mon, 24 Apr 2023 21:51:23 -0700 Subject: [PATCH 1/3] Added output files for C2H4 and C2H4+ --- C2H4+/pyscf_def2-TZVPP_UHF-CCSDpT.txt | 74 +++++++++++++++++++++++++++ C2H4/pyscf_def2-TZVPP_UHF-CCSDpT.txt | 74 +++++++++++++++++++++++++++ 2 files changed, 148 insertions(+) create mode 100644 C2H4+/pyscf_def2-TZVPP_UHF-CCSDpT.txt create mode 100644 C2H4/pyscf_def2-TZVPP_UHF-CCSDpT.txt diff --git a/C2H4+/pyscf_def2-TZVPP_UHF-CCSDpT.txt b/C2H4+/pyscf_def2-TZVPP_UHF-CCSDpT.txt new file mode 100644 index 0000000..204f44e --- /dev/null +++ b/C2H4+/pyscf_def2-TZVPP_UHF-CCSDpT.txt @@ -0,0 +1,74 @@ +import pyscf, numpy as np +from pyscf import gto, scf, ao2mo, fci, ci, cc +from pyscf.lib import logger + +# Z-matrix for ethylene, C2H4 +# units in Ang, dihedral angle in degrees + +def stable_opt_internal(mf): + log = logger.new_logger(mf) + mo1, _, stable, _ = mf.stability(return_status=True) + cyc = 0 + while (not stable and cyc < 10): + log.note('Try to optimize orbitals until stable, attempt %d' % cyc) + dm1 = mf.make_rdm1(mo1, mf.mo_occ) + mf = mf.run(dm1) + mo1, _, stable, _ = mf.stability(return_status=True) + cyc += 1 + if not stable: + log.note('Stability optimization failed after %d attempts' % cyc) + return mf + +# Z-matrix format +#C2H4 = ''' +#H +#C 1 1.082 +#H 2 1.082 1 117.2 +#C 2 1.329 3 117.2 1 120 +#H 4 1.082 2 117.2 1 120 +#H 4 1.082 2 117.2 1 0''' + +# XYZ coordinates, from: https://github.com/HPQC-LABS/goDatabase/blob/master/benchmark_sets/GW100.txt +# check lines 771 - 777 for ethylene +C2H4 = ''' +C 0.0000 0.0000 0.0000 +C 0.0000 0.0000 1.3290 +H 0.9235 0.0000 -0.5637 +H -0.9235 0.0000 -0.5637 +H 0.9235 0.0000 1.8927 +H -0.9235 0.0000 1.8927''' + +# energy calculation, neutral +eth_mol = pyscf.M(atom = C2H4, basis = 'def2-TZVPP', verbose=9, spin=0, charge=0); +eth_mhf = eth_mol.UHF().set(conv_tol=1e-10,max_cycle=999,direct_scf_tol=1e-14) +eth_mhf = scf.UHF(eth_mol).run(); +eth_mhf = stable_opt_internal(eth_mhf); +eth_mcc = cc.UCCSD(eth_mhf).set(conv_tol=1e-7, frozen=2); +eth_tup = eth_mcc.kernel(); +eth_et = eth_mcc.ccsd_t(); +eth_E = eth_mcc.e_tot + eth_et; + +# energy calculation, ionised +cat_mol = pyscf.M(atom = C2H4, basis = 'def2-TZVPP', verbose=9, spin=1, charge=1); +cat_mhf = cat_mol.UHF().set(conv_tol=1e-10,max_cycle=999,direct_scf_tol=1e-14) +cat_mhf = scf.UHF(cat_mol).run(); +cat_mhf = stable_opt_internal(cat_mhf); +cat_mcc = cc.UCCSD(cat_mhf).set(conv_tol=1e-7, frozen=2); +cat_tup = cat_mcc.kernel(); +cat_et = cat_mcc.ccsd_t(); +cat_E = cat_mcc.e_tot + cat_et; + +E_diff = cat_E - eth_E; + +#neutral UCCSD(T) print out +#print("Neutral mol UCCSD energy (Hartrees) =", eth_mcc.e_tot) +print("Neutral Harding UCCSD(T): ", -78.44008 , "(hartrees)" ) +print("Neutral HPQC UCCSD(T): " , eth_E , "(hartrees)") + +#cation UCCSD(T) print out +#print("Cation mol UCCSD energy (Hartrees) =", cat_mcc.e_tot) +print("Cation Harding UCCSD(T): ", -78.0409 , "(hartrees)") +print("Cation HPQC UCCSD(T): ", cat_E , "(hartrees)") + +print("Ionization Harding: ", 10.666 , "(eV)") +print("Ionization HPQC: " , 27.21138624598*E_diff, "(eV)") diff --git a/C2H4/pyscf_def2-TZVPP_UHF-CCSDpT.txt b/C2H4/pyscf_def2-TZVPP_UHF-CCSDpT.txt new file mode 100644 index 0000000..204f44e --- /dev/null +++ b/C2H4/pyscf_def2-TZVPP_UHF-CCSDpT.txt @@ -0,0 +1,74 @@ +import pyscf, numpy as np +from pyscf import gto, scf, ao2mo, fci, ci, cc +from pyscf.lib import logger + +# Z-matrix for ethylene, C2H4 +# units in Ang, dihedral angle in degrees + +def stable_opt_internal(mf): + log = logger.new_logger(mf) + mo1, _, stable, _ = mf.stability(return_status=True) + cyc = 0 + while (not stable and cyc < 10): + log.note('Try to optimize orbitals until stable, attempt %d' % cyc) + dm1 = mf.make_rdm1(mo1, mf.mo_occ) + mf = mf.run(dm1) + mo1, _, stable, _ = mf.stability(return_status=True) + cyc += 1 + if not stable: + log.note('Stability optimization failed after %d attempts' % cyc) + return mf + +# Z-matrix format +#C2H4 = ''' +#H +#C 1 1.082 +#H 2 1.082 1 117.2 +#C 2 1.329 3 117.2 1 120 +#H 4 1.082 2 117.2 1 120 +#H 4 1.082 2 117.2 1 0''' + +# XYZ coordinates, from: https://github.com/HPQC-LABS/goDatabase/blob/master/benchmark_sets/GW100.txt +# check lines 771 - 777 for ethylene +C2H4 = ''' +C 0.0000 0.0000 0.0000 +C 0.0000 0.0000 1.3290 +H 0.9235 0.0000 -0.5637 +H -0.9235 0.0000 -0.5637 +H 0.9235 0.0000 1.8927 +H -0.9235 0.0000 1.8927''' + +# energy calculation, neutral +eth_mol = pyscf.M(atom = C2H4, basis = 'def2-TZVPP', verbose=9, spin=0, charge=0); +eth_mhf = eth_mol.UHF().set(conv_tol=1e-10,max_cycle=999,direct_scf_tol=1e-14) +eth_mhf = scf.UHF(eth_mol).run(); +eth_mhf = stable_opt_internal(eth_mhf); +eth_mcc = cc.UCCSD(eth_mhf).set(conv_tol=1e-7, frozen=2); +eth_tup = eth_mcc.kernel(); +eth_et = eth_mcc.ccsd_t(); +eth_E = eth_mcc.e_tot + eth_et; + +# energy calculation, ionised +cat_mol = pyscf.M(atom = C2H4, basis = 'def2-TZVPP', verbose=9, spin=1, charge=1); +cat_mhf = cat_mol.UHF().set(conv_tol=1e-10,max_cycle=999,direct_scf_tol=1e-14) +cat_mhf = scf.UHF(cat_mol).run(); +cat_mhf = stable_opt_internal(cat_mhf); +cat_mcc = cc.UCCSD(cat_mhf).set(conv_tol=1e-7, frozen=2); +cat_tup = cat_mcc.kernel(); +cat_et = cat_mcc.ccsd_t(); +cat_E = cat_mcc.e_tot + cat_et; + +E_diff = cat_E - eth_E; + +#neutral UCCSD(T) print out +#print("Neutral mol UCCSD energy (Hartrees) =", eth_mcc.e_tot) +print("Neutral Harding UCCSD(T): ", -78.44008 , "(hartrees)" ) +print("Neutral HPQC UCCSD(T): " , eth_E , "(hartrees)") + +#cation UCCSD(T) print out +#print("Cation mol UCCSD energy (Hartrees) =", cat_mcc.e_tot) +print("Cation Harding UCCSD(T): ", -78.0409 , "(hartrees)") +print("Cation HPQC UCCSD(T): ", cat_E , "(hartrees)") + +print("Ionization Harding: ", 10.666 , "(eV)") +print("Ionization HPQC: " , 27.21138624598*E_diff, "(eV)") From 727335906f0d2c477642b86d2e7995aa4d84bca5 Mon Sep 17 00:00:00 2001 From: arclaw-rgb Date: Mon, 24 Apr 2023 23:32:56 -0700 Subject: [PATCH 2/3] remove old files --- C2H4+/pyscf_def2-TZVPP_UHF-CCSDpT.txt | 74 --------------------------- C2H4/pyscf_def2-TZVPP_UHF-CCSDpT.txt | 74 --------------------------- 2 files changed, 148 deletions(-) delete mode 100644 C2H4+/pyscf_def2-TZVPP_UHF-CCSDpT.txt delete mode 100644 C2H4/pyscf_def2-TZVPP_UHF-CCSDpT.txt diff --git a/C2H4+/pyscf_def2-TZVPP_UHF-CCSDpT.txt b/C2H4+/pyscf_def2-TZVPP_UHF-CCSDpT.txt deleted file mode 100644 index 204f44e..0000000 --- a/C2H4+/pyscf_def2-TZVPP_UHF-CCSDpT.txt +++ /dev/null @@ -1,74 +0,0 @@ -import pyscf, numpy as np -from pyscf import gto, scf, ao2mo, fci, ci, cc -from pyscf.lib import logger - -# Z-matrix for ethylene, C2H4 -# units in Ang, dihedral angle in degrees - -def stable_opt_internal(mf): - log = logger.new_logger(mf) - mo1, _, stable, _ = mf.stability(return_status=True) - cyc = 0 - while (not stable and cyc < 10): - log.note('Try to optimize orbitals until stable, attempt %d' % cyc) - dm1 = mf.make_rdm1(mo1, mf.mo_occ) - mf = mf.run(dm1) - mo1, _, stable, _ = mf.stability(return_status=True) - cyc += 1 - if not stable: - log.note('Stability optimization failed after %d attempts' % cyc) - return mf - -# Z-matrix format -#C2H4 = ''' -#H -#C 1 1.082 -#H 2 1.082 1 117.2 -#C 2 1.329 3 117.2 1 120 -#H 4 1.082 2 117.2 1 120 -#H 4 1.082 2 117.2 1 0''' - -# XYZ coordinates, from: https://github.com/HPQC-LABS/goDatabase/blob/master/benchmark_sets/GW100.txt -# check lines 771 - 777 for ethylene -C2H4 = ''' -C 0.0000 0.0000 0.0000 -C 0.0000 0.0000 1.3290 -H 0.9235 0.0000 -0.5637 -H -0.9235 0.0000 -0.5637 -H 0.9235 0.0000 1.8927 -H -0.9235 0.0000 1.8927''' - -# energy calculation, neutral -eth_mol = pyscf.M(atom = C2H4, basis = 'def2-TZVPP', verbose=9, spin=0, charge=0); -eth_mhf = eth_mol.UHF().set(conv_tol=1e-10,max_cycle=999,direct_scf_tol=1e-14) -eth_mhf = scf.UHF(eth_mol).run(); -eth_mhf = stable_opt_internal(eth_mhf); -eth_mcc = cc.UCCSD(eth_mhf).set(conv_tol=1e-7, frozen=2); -eth_tup = eth_mcc.kernel(); -eth_et = eth_mcc.ccsd_t(); -eth_E = eth_mcc.e_tot + eth_et; - -# energy calculation, ionised -cat_mol = pyscf.M(atom = C2H4, basis = 'def2-TZVPP', verbose=9, spin=1, charge=1); -cat_mhf = cat_mol.UHF().set(conv_tol=1e-10,max_cycle=999,direct_scf_tol=1e-14) -cat_mhf = scf.UHF(cat_mol).run(); -cat_mhf = stable_opt_internal(cat_mhf); -cat_mcc = cc.UCCSD(cat_mhf).set(conv_tol=1e-7, frozen=2); -cat_tup = cat_mcc.kernel(); -cat_et = cat_mcc.ccsd_t(); -cat_E = cat_mcc.e_tot + cat_et; - -E_diff = cat_E - eth_E; - -#neutral UCCSD(T) print out -#print("Neutral mol UCCSD energy (Hartrees) =", eth_mcc.e_tot) -print("Neutral Harding UCCSD(T): ", -78.44008 , "(hartrees)" ) -print("Neutral HPQC UCCSD(T): " , eth_E , "(hartrees)") - -#cation UCCSD(T) print out -#print("Cation mol UCCSD energy (Hartrees) =", cat_mcc.e_tot) -print("Cation Harding UCCSD(T): ", -78.0409 , "(hartrees)") -print("Cation HPQC UCCSD(T): ", cat_E , "(hartrees)") - -print("Ionization Harding: ", 10.666 , "(eV)") -print("Ionization HPQC: " , 27.21138624598*E_diff, "(eV)") diff --git a/C2H4/pyscf_def2-TZVPP_UHF-CCSDpT.txt b/C2H4/pyscf_def2-TZVPP_UHF-CCSDpT.txt deleted file mode 100644 index 204f44e..0000000 --- a/C2H4/pyscf_def2-TZVPP_UHF-CCSDpT.txt +++ /dev/null @@ -1,74 +0,0 @@ -import pyscf, numpy as np -from pyscf import gto, scf, ao2mo, fci, ci, cc -from pyscf.lib import logger - -# Z-matrix for ethylene, C2H4 -# units in Ang, dihedral angle in degrees - -def stable_opt_internal(mf): - log = logger.new_logger(mf) - mo1, _, stable, _ = mf.stability(return_status=True) - cyc = 0 - while (not stable and cyc < 10): - log.note('Try to optimize orbitals until stable, attempt %d' % cyc) - dm1 = mf.make_rdm1(mo1, mf.mo_occ) - mf = mf.run(dm1) - mo1, _, stable, _ = mf.stability(return_status=True) - cyc += 1 - if not stable: - log.note('Stability optimization failed after %d attempts' % cyc) - return mf - -# Z-matrix format -#C2H4 = ''' -#H -#C 1 1.082 -#H 2 1.082 1 117.2 -#C 2 1.329 3 117.2 1 120 -#H 4 1.082 2 117.2 1 120 -#H 4 1.082 2 117.2 1 0''' - -# XYZ coordinates, from: https://github.com/HPQC-LABS/goDatabase/blob/master/benchmark_sets/GW100.txt -# check lines 771 - 777 for ethylene -C2H4 = ''' -C 0.0000 0.0000 0.0000 -C 0.0000 0.0000 1.3290 -H 0.9235 0.0000 -0.5637 -H -0.9235 0.0000 -0.5637 -H 0.9235 0.0000 1.8927 -H -0.9235 0.0000 1.8927''' - -# energy calculation, neutral -eth_mol = pyscf.M(atom = C2H4, basis = 'def2-TZVPP', verbose=9, spin=0, charge=0); -eth_mhf = eth_mol.UHF().set(conv_tol=1e-10,max_cycle=999,direct_scf_tol=1e-14) -eth_mhf = scf.UHF(eth_mol).run(); -eth_mhf = stable_opt_internal(eth_mhf); -eth_mcc = cc.UCCSD(eth_mhf).set(conv_tol=1e-7, frozen=2); -eth_tup = eth_mcc.kernel(); -eth_et = eth_mcc.ccsd_t(); -eth_E = eth_mcc.e_tot + eth_et; - -# energy calculation, ionised -cat_mol = pyscf.M(atom = C2H4, basis = 'def2-TZVPP', verbose=9, spin=1, charge=1); -cat_mhf = cat_mol.UHF().set(conv_tol=1e-10,max_cycle=999,direct_scf_tol=1e-14) -cat_mhf = scf.UHF(cat_mol).run(); -cat_mhf = stable_opt_internal(cat_mhf); -cat_mcc = cc.UCCSD(cat_mhf).set(conv_tol=1e-7, frozen=2); -cat_tup = cat_mcc.kernel(); -cat_et = cat_mcc.ccsd_t(); -cat_E = cat_mcc.e_tot + cat_et; - -E_diff = cat_E - eth_E; - -#neutral UCCSD(T) print out -#print("Neutral mol UCCSD energy (Hartrees) =", eth_mcc.e_tot) -print("Neutral Harding UCCSD(T): ", -78.44008 , "(hartrees)" ) -print("Neutral HPQC UCCSD(T): " , eth_E , "(hartrees)") - -#cation UCCSD(T) print out -#print("Cation mol UCCSD energy (Hartrees) =", cat_mcc.e_tot) -print("Cation Harding UCCSD(T): ", -78.0409 , "(hartrees)") -print("Cation HPQC UCCSD(T): ", cat_E , "(hartrees)") - -print("Ionization Harding: ", 10.666 , "(eV)") -print("Ionization HPQC: " , 27.21138624598*E_diff, "(eV)") From 0fb32a84ad1fc3bd474e8095cae1f680eb64821f Mon Sep 17 00:00:00 2001 From: arclaw-rgb Date: Mon, 24 Apr 2023 23:37:47 -0700 Subject: [PATCH 3/3] Output files for C2H4 and C2H4+ --- C2H4+/pyscf_def2-TZVPP_UHF-CCSDpT.txt | 2742 +++++++++++++++++++++++++ C2H4/pyscf_def2-TZVPP_UHF-CCSDpT.txt | 2742 +++++++++++++++++++++++++ 2 files changed, 5484 insertions(+) create mode 100644 C2H4+/pyscf_def2-TZVPP_UHF-CCSDpT.txt create mode 100644 C2H4/pyscf_def2-TZVPP_UHF-CCSDpT.txt diff --git a/C2H4+/pyscf_def2-TZVPP_UHF-CCSDpT.txt b/C2H4+/pyscf_def2-TZVPP_UHF-CCSDpT.txt new file mode 100644 index 0000000..83c9856 --- /dev/null +++ b/C2H4+/pyscf_def2-TZVPP_UHF-CCSDpT.txt @@ -0,0 +1,2742 @@ +#INFO: **** input file is /home/yrose/ethylene_xyz_tol.py **** +import sys +path = r'\\wsl.localhost\\Ubuntu\\home\\yrose\\pyscf_def2-TZVPP_UHF-CCSDpT.txt' +sys.stdout = open(path, 'w') + +import pyscf, numpy as np +from pyscf import gto, scf, ao2mo, fci, ci, cc +from pyscf.lib import logger + +# Z-matrix for ethylene, C2H4 +# units in Ang, dihedral angle in degrees + +def stable_opt_internal(mf): + log = logger.new_logger(mf) + mo1, _, stable, _ = mf.stability(return_status=True) + cyc = 0 + while (not stable and cyc < 10): + log.note('Try to optimize orbitals until stable, attempt %d' % cyc) + dm1 = mf.make_rdm1(mo1, mf.mo_occ) + mf = mf.run(dm1) + mo1, _, stable, _ = mf.stability(return_status=True) + cyc += 1 + if not stable: + log.note('Stability optimization failed after %d attempts' % cyc) + return mf + +# Z-matrix format +#C2H4 = ''' +#H +#C 1 1.082 +#H 2 1.082 1 117.2 +#C 2 1.329 3 117.2 1 120 +#H 4 1.082 2 117.2 1 120 +#H 4 1.082 2 117.2 1 0''' + +# XYZ coordinates, from: https://github.com/HPQC-LABS/goDatabase/blob/master/benchmark_sets/GW100.txt +# check lines 771 - 777 for ethylene +C2H4 = ''' +C 0.0000 0.0000 0.0000 +C 0.0000 0.0000 1.3290 +H 0.9235 0.0000 -0.5637 +H -0.9235 0.0000 -0.5637 +H 0.9235 0.0000 1.8927 +H -0.9235 0.0000 1.8927''' + +# energy calculation, neutral +eth_mol = pyscf.M(atom = C2H4, basis = 'def2-TZVPP', verbose=9, spin=0, charge=0); +eth_mhf = eth_mol.UHF().set(conv_tol=1e-10,max_cycle=999,direct_scf_tol=1e-14) +eth_mhf = scf.UHF(eth_mol).run(); +eth_mhf = stable_opt_internal(eth_mhf); +eth_mcc = cc.UCCSD(eth_mhf).set(conv_tol=1e-7, frozen=2); +eth_tup = eth_mcc.kernel(); +eth_et = eth_mcc.ccsd_t(); +eth_E = eth_mcc.e_tot + eth_et; + +# energy calculation, ionised +cat_mol = pyscf.M(atom = C2H4, basis = 'def2-TZVPP', verbose=9, spin=1, charge=1); +cat_mhf = cat_mol.UHF().set(conv_tol=1e-10,max_cycle=999,direct_scf_tol=1e-14) +cat_mhf = scf.UHF(cat_mol).run(); +cat_mhf = stable_opt_internal(cat_mhf); +cat_mcc = cc.UCCSD(cat_mhf).set(conv_tol=1e-7, frozen=2); +cat_tup = cat_mcc.kernel(); +cat_et = cat_mcc.ccsd_t(); +cat_E = cat_mcc.e_tot + cat_et; + +E_diff = cat_E - eth_E; + +#neutral UCCSD(T) print out +#print("Neutral mol UCCSD energy (Hartrees) =", eth_mcc.e_tot) +print("Neutral Harding UCCSD(T): ", -78.44008 , "(hartrees)" ) +print("Neutral HPQC UCCSD(T): " , eth_E , "(hartrees)") + +#cation UCCSD(T) print out +#print("Cation mol UCCSD energy (Hartrees) =", cat_mcc.e_tot) +print("Cation Harding UCCSD(T): ", -78.0409 , "(hartrees)") +print("Cation HPQC UCCSD(T): ", cat_E , "(hartrees)") + +print("Ionization Harding: ", 10.666 , "(eV)") +print("Ionization HPQC: " , 27.21138624598*E_diff, "(eV)") +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='rose-laptop', release='5.15.90.1-microsoft-standard-WSL2', version='#1 SMP Fri Jan 27 02:56:13 UTC 2023', machine='x86_64') Threads 16 +Python 3.10.6 (main, Mar 10 2023, 10:55:28) [GCC 11.3.0] +numpy 1.24.2 scipy 1.10.1 +Date: Mon Apr 24 22:51:27 2023 +PySCF version 2.2.0 +PySCF path /home/yrose/virtualenv_chemistry3.6/lib/python3.10/site-packages/pyscf + +[ENV] PYSCF_INC_DIR :/home/yrose/libcint +[CONFIG] DEBUG = False +[CONFIG] MAX_MEMORY = 4000 +[CONFIG] TMPDIR = . +[CONFIG] UNIT = angstrom +[CONFIG] VERBOSE = 3 +[CONFIG] conf_file = None +[INPUT] verbose = 9 +[INPUT] max_memory = 4000 +[INPUT] num. atoms = 6 +[INPUT] num. electrons = 16 +[INPUT] charge = 0 +[INPUT] spin (= nelec alpha-beta = 2S) = 0 +[INPUT] symmetry False subgroup None +[INPUT] Mole.unit = angstrom +[INPUT] Symbol X Y Z unit X Y Z unit Magmom +[INPUT] 1 C 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] 2 C 0.000000000000 0.000000000000 1.329000000000 AA 0.000000000000 0.000000000000 2.511446019547 Bohr 0.0 +[INPUT] 3 H 0.923500000000 0.000000000000 -0.563700000000 AA 1.745162076036 0.000000000000 -1.065238616417 Bohr 0.0 +[INPUT] 4 H -0.923500000000 0.000000000000 -0.563700000000 AA -1.745162076036 0.000000000000 -1.065238616417 Bohr 0.0 +[INPUT] 5 H 0.923500000000 0.000000000000 1.892700000000 AA 1.745162076036 0.000000000000 3.576684635964 Bohr 0.0 +[INPUT] 6 H -0.923500000000 0.000000000000 1.892700000000 AA -1.745162076036 0.000000000000 3.576684635964 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] H +[INPUT] 0 0 [3 /1 ] 34.061341 0.0060251978 + 5.1235746 0.045021094 + 1.1646626 0.20189726 +[INPUT] 0 0 [1 /1 ] 0.32723041 1 +[INPUT] 0 0 [1 /1 ] 0.10307241 1 +[INPUT] 1 0 [1 /1 ] 1.407 1 +[INPUT] 1 0 [1 /1 ] 0.388 1 +[INPUT] 2 0 [1 /1 ] 1.057 1 +[INPUT] C +[INPUT] 0 0 [6 /1 ] 13575.349682 0.00022245814352 + 2035.233368 0.0017232738252 + 463.22562359 0.0089255715314 + 131.20019598 0.035727984502 + 42.853015891 0.11076259931 + 15.584185766 0.24295627626 +[INPUT] 0 0 [2 /1 ] 6.2067138508 0.41440263448 + 2.5764896527 0.23744968655 +[INPUT] 0 0 [1 /1 ] 0.57696339419 1 +[INPUT] 0 0 [1 /1 ] 0.22972831358 1 +[INPUT] 0 0 [1 /1 ] 0.095164440028 1 +[INPUT] 1 0 [4 /1 ] 34.697232244 0.0053333657805 + 7.9582622826 0.035864109092 + 2.3780826883 0.14215873329 + 0.81433208183 0.34270471845 +[INPUT] 1 0 [1 /1 ] 0.28887547253 1 +[INPUT] 1 0 [1 /1 ] 0.10056823671 1 +[INPUT] 2 0 [1 /1 ] 1.097 1 +[INPUT] 2 0 [1 /1 ] 0.318 1 +[INPUT] 3 0 [1 /1 ] 0.761 1 + +nuclear repulsion = 33.4514944089581 +number of shells = 46 +number of NR pGTOs = 156 +number of NR cGTOs = 118 +basis = def2-TZVPP +ecp = {} +bas 0, expnt(s) = [13575.349682 2035.233368 463.22562359 131.20019598 + 42.85301589 15.58418577] +bas 1, expnt(s) = [6.20671385 2.57648965] +bas 2, expnt(s) = [0.57696339] +bas 3, expnt(s) = [0.22972831] +bas 4, expnt(s) = [0.09516444] +bas 5, expnt(s) = [34.69723224 7.95826228 2.37808269 0.81433208] +bas 6, expnt(s) = [0.28887547] +bas 7, expnt(s) = [0.10056824] +bas 8, expnt(s) = [1.097] +bas 9, expnt(s) = [0.318] +bas 10, expnt(s) = [0.761] +bas 11, expnt(s) = [13575.349682 2035.233368 463.22562359 131.20019598 + 42.85301589 15.58418577] +bas 12, expnt(s) = [6.20671385 2.57648965] +bas 13, expnt(s) = [0.57696339] +bas 14, expnt(s) = [0.22972831] +bas 15, expnt(s) = [0.09516444] +bas 16, expnt(s) = [34.69723224 7.95826228 2.37808269 0.81433208] +bas 17, expnt(s) = [0.28887547] +bas 18, expnt(s) = [0.10056824] +bas 19, expnt(s) = [1.097] +bas 20, expnt(s) = [0.318] +bas 21, expnt(s) = [0.761] +bas 22, expnt(s) = [34.061341 5.1235746 1.1646626] +bas 23, expnt(s) = [0.32723041] +bas 24, expnt(s) = [0.10307241] +bas 25, expnt(s) = [1.407] +bas 26, expnt(s) = [0.388] +bas 27, expnt(s) = [1.057] +bas 28, expnt(s) = [34.061341 5.1235746 1.1646626] +bas 29, expnt(s) = [0.32723041] +bas 30, expnt(s) = [0.10307241] +bas 31, expnt(s) = [1.407] +bas 32, expnt(s) = [0.388] +bas 33, expnt(s) = [1.057] +bas 34, expnt(s) = [34.061341 5.1235746 1.1646626] +bas 35, expnt(s) = [0.32723041] +bas 36, expnt(s) = [0.10307241] +bas 37, expnt(s) = [1.407] +bas 38, expnt(s) = [0.388] +bas 39, expnt(s) = [1.057] +bas 40, expnt(s) = [34.061341 5.1235746 1.1646626] +bas 41, expnt(s) = [0.32723041] +bas 42, expnt(s) = [0.10307241] +bas 43, expnt(s) = [1.407] +bas 44, expnt(s) = [0.388] +bas 45, expnt(s) = [1.057] +CPU time: 0.37 +arg.atm = [[ 6 20 1 23 0 0] + [ 6 24 1 27 0 0] + [ 1 28 1 31 0 0] + [ 1 32 1 35 0 0] + [ 1 36 1 39 0 0] + [ 1 40 1 43 0 0]] +arg.bas = [[ 0 0 6 1 0 60 66 0] + [ 0 0 2 1 0 72 74 0] + [ 0 0 1 1 0 76 77 0] + [ 0 0 1 1 0 78 79 0] + [ 0 0 1 1 0 80 81 0] + [ 0 1 4 1 0 82 86 0] + [ 0 1 1 1 0 90 91 0] + [ 0 1 1 1 0 92 93 0] + [ 0 2 1 1 0 94 95 0] + [ 0 2 1 1 0 96 97 0] + [ 0 3 1 1 0 98 99 0] + [ 1 0 6 1 0 60 66 0] + [ 1 0 2 1 0 72 74 0] + [ 1 0 1 1 0 76 77 0] + [ 1 0 1 1 0 78 79 0] + [ 1 0 1 1 0 80 81 0] + [ 1 1 4 1 0 82 86 0] + [ 1 1 1 1 0 90 91 0] + [ 1 1 1 1 0 92 93 0] + [ 1 2 1 1 0 94 95 0] + [ 1 2 1 1 0 96 97 0] + [ 1 3 1 1 0 98 99 0] + [ 2 0 3 1 0 44 47 0] + [ 2 0 1 1 0 50 51 0] + [ 2 0 1 1 0 52 53 0] + [ 2 1 1 1 0 54 55 0] + [ 2 1 1 1 0 56 57 0] + [ 2 2 1 1 0 58 59 0] + [ 3 0 3 1 0 44 47 0] + [ 3 0 1 1 0 50 51 0] + [ 3 0 1 1 0 52 53 0] + [ 3 1 1 1 0 54 55 0] + [ 3 1 1 1 0 56 57 0] + [ 3 2 1 1 0 58 59 0] + [ 4 0 3 1 0 44 47 0] + [ 4 0 1 1 0 50 51 0] + [ 4 0 1 1 0 52 53 0] + [ 4 1 1 1 0 54 55 0] + [ 4 1 1 1 0 56 57 0] + [ 4 2 1 1 0 58 59 0] + [ 5 0 3 1 0 44 47 0] + [ 5 0 1 1 0 50 51 0] + [ 5 0 1 1 0 52 53 0] + [ 5 1 1 1 0 54 55 0] + [ 5 1 1 1 0 56 57 0] + [ 5 2 1 1 0 58 59 0]] +arg.env = [ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 2.51144602e+00 0.00000000e+00 + 1.74516208e+00 0.00000000e+00 -1.06523862e+00 0.00000000e+00 + -1.74516208e+00 0.00000000e+00 -1.06523862e+00 0.00000000e+00 + 1.74516208e+00 0.00000000e+00 3.57668464e+00 0.00000000e+00 + -1.74516208e+00 0.00000000e+00 3.57668464e+00 0.00000000e+00 + 3.40613410e+01 5.12357460e+00 1.16466260e+00 9.06184461e-01 + 1.63547849e+00 2.41451283e+00 3.27230410e-01 1.09308835e+00 + 1.03072410e-01 4.59591351e-01 1.40700000e+00 4.47045795e+00 + 3.88000000e-01 8.93354953e-01 1.05700000e+00 2.87515071e+00 + 1.35753497e+04 2.03523337e+03 4.63225624e+02 1.31200196e+02 + 4.28530159e+01 1.55841858e+01 1.92697864e+00 3.59650174e+00 + 6.13826718e+00 9.53948002e+00 1.27774593e+01 1.31252182e+01 + 6.20671385e+00 2.57648965e+00 6.51679555e+00 1.93111527e+00 + 5.76963394e-01 1.67253887e+00 2.29728314e-01 8.38351060e-01 + 9.51644400e-02 4.32883514e-01 3.46972322e+01 7.95826228e+00 + 2.37808269e+00 8.14332082e-01 2.78276332e+00 2.97022408e+00 + 2.60113919e+00 1.64258697e+00 2.88875473e-01 6.17835315e-01 + 1.00568237e-01 1.65219170e-01 1.09700000e+00 3.06825171e+00 + 3.18000000e-01 3.51379844e-01 7.61000000e-01 1.06690522e+00] +ecpbas = [] + + +******** ******** +method = UHF +initial guess = minao +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF max_cycles = 50 +direct_scf = True +direct_scf_tol = 1e-13 +chkfile to save SCF result = /home/yrose/tmpnh6tigjr +max_memory 4000 MB (current use 87 MB) +number electrons alpha = 8 beta = 8 +Set gradient conv threshold to 3.16228e-05 +Nelec from initial guess = (7.999604103951314, 8.036609522925778) +E1 = -169.38432534775836 Ecoul = 57.70673241422843 +init E= -78.2260985245718 +cond(S) = 39538.59035298301 + CPU time for initialize scf 2.27 sec, wall time 0.17 sec + alpha nocc = 8 HOMO = -0.278455239795449 LUMO = 0.0506273453253752 + beta nocc = 8 HOMO = -0.275803119934187 LUMO = 0.052181077506318 + alpha mo_energy = +[-11.30856101 -11.30390271 -1.38962238 -0.87457293 -0.58370851 + -0.46409206 -0.37118975 -0.27845524 0.05062735 0.14521523 + 0.16986411 0.17801496 0.24756858 0.29849716 0.31405003 + 0.32513261 0.327823 0.38845448 0.41996195 0.44864844 + 0.53451196 0.56848284 0.57480843 0.61046827 0.65641759 + 0.68999445 0.77337752 0.81407261 0.84474315 0.93290566 + 1.03516213 1.05661235 1.06002474 1.14876453 1.1934989 + 1.20063638 1.20601005 1.31999244 1.35290525 1.40234076 + 1.40759473 1.44115229 1.49213809 1.51836424 1.59027165 + 1.63381808 1.68460948 1.70687498 1.74249578 1.80151826 + 1.86070276 1.87252765 2.18996803 2.26192388 2.26610914 + 2.35816988 2.67701523 2.73052084 2.88921291 2.9131159 + 2.96434242 2.98874787 3.00540478 3.01022336 3.03969614 + 3.04746773 3.09319411 3.1203397 3.15536379 3.29534389 + 3.37466746 3.3953459 3.44570967 3.46678617 3.47380715 + 3.57377611 3.58185464 3.65647993 3.71859957 3.74191949 + 3.87869195 3.94903519 3.96042743 3.98994615 3.9900204 + 4.02628909 4.09731092 4.16414541 4.197776 4.20409948 + 4.27901412 4.29314377 4.33146292 4.43160622 4.45710818 + 4.52636161 4.6095881 4.61602197 4.77045448 4.78951525 + 4.83123224 4.91194773 4.92254671 5.17647952 5.29962257 + 5.30381603 5.30638061 5.39364934 5.47384948 5.55124013 + 5.66359461 5.72286661 5.76066093 6.11936125 6.23262718 + 6.77772885 24.06091215 24.69683782] + beta mo_energy = +[-11.31792209 -11.31132468 -1.37672786 -0.87573498 -0.59276497 + -0.47408 -0.3806897 -0.27580312 0.05218108 0.14531031 + 0.17002761 0.1772881 0.2474342 0.29782511 0.31396311 + 0.32437237 0.32813869 0.38669968 0.42066609 0.44851374 + 0.53309735 0.56784621 0.573885 0.61037951 0.65543931 + 0.6894948 0.77227884 0.81262021 0.84390351 0.93198311 + 1.03488359 1.05552351 1.05864551 1.14769877 1.19285147 + 1.20001639 1.20552109 1.31905869 1.35278996 1.40190406 + 1.40750544 1.44062375 1.49170808 1.51776509 1.59026917 + 1.63272824 1.68494083 1.70681206 1.74229023 1.80103152 + 1.86033344 1.87278533 2.18975415 2.26174779 2.26537501 + 2.35811023 2.67661713 2.72936508 2.8891958 2.91224451 + 2.96334946 2.98839484 3.004835 3.0098079 3.03980234 + 3.04751525 3.09292584 3.12055831 3.15523652 3.29466306 + 3.3750945 3.39487841 3.44567954 3.46657859 3.47396737 + 3.57399972 3.58083957 3.65596348 3.71834228 3.74100195 + 3.87790529 3.94819403 3.95993044 3.98909182 3.98917772 + 4.02584503 4.09639535 4.1630681 4.19724205 4.20292146 + 4.27803927 4.29255383 4.33068953 4.43077806 4.45627832 + 4.52581407 4.60963431 4.61563619 4.77004572 4.78934832 + 4.8303774 4.91144246 4.92208256 5.1762517 5.29912295 + 5.30331699 5.30606758 5.39340294 5.47362489 5.55091314 + 5.66320799 5.72263335 5.76028955 6.11897354 6.23239791 + 6.77733289 24.06059261 24.69649913] +multiplicity = 0.0001454698 2S+1 = 1.0002909 +E1 = -169.94972591649997 Ecoul = 58.452102492558645 +cycle= 1 E= -78.0461290149832 delta_E= 0.18 |g|= 0.163 |ddm|= 1.06 + CPU time for cycle= 1 0.35 sec, wall time 0.03 sec +diis-norm(errvec)=0.2305 +diis-c [-0.05313035 1. ] + alpha nocc = 8 HOMO = -0.394112972669603 LUMO = 0.128631711327879 + beta nocc = 8 HOMO = -0.393162335807505 LUMO = 0.129303059940434 + alpha mo_energy = +[-11.25589599 -11.25418581 -1.05487568 -0.81026048 -0.65562887 + -0.59335645 -0.51324948 -0.39411297 0.12863171 0.1680839 + 0.19102433 0.19485146 0.24308195 0.29533444 0.32066914 + 0.32583592 0.33909805 0.39528967 0.45421128 0.45680346 + 0.57082783 0.61648461 0.62237334 0.62669756 0.66786975 + 0.73650753 0.80640654 0.8193363 0.86090037 0.94933139 + 1.05245373 1.06152557 1.06586085 1.16000085 1.2133839 + 1.21349167 1.21792216 1.32985001 1.36906793 1.42737048 + 1.43797287 1.4462367 1.49809995 1.52250823 1.60609348 + 1.65357564 1.72272346 1.73320982 1.76727501 1.83746769 + 1.86592275 1.90939027 2.22066055 2.29835069 2.30623314 + 2.37424659 2.72824596 2.75873214 2.9235403 2.93511158 + 2.98793342 3.01677001 3.04965669 3.05685599 3.0882067 + 3.09388568 3.12279363 3.16856994 3.19062938 3.33078301 + 3.41087194 3.42309394 3.47697983 3.49936757 3.50785882 + 3.59741311 3.6115009 3.68668062 3.74872995 3.77384565 + 3.90661023 3.96753279 3.98127488 4.00468402 4.00634736 + 4.04965745 4.11073157 4.1728691 4.2129434 4.22946758 + 4.29299247 4.31868267 4.34315913 4.44415603 4.46378161 + 4.54335522 4.65142565 4.66153681 4.79493677 4.84435601 + 4.8599689 4.93178924 4.94757996 5.20623811 5.32132413 + 5.33379921 5.34418839 5.42692267 5.50216627 5.58267701 + 5.70226046 5.75889462 5.7969389 6.15941943 6.27487285 + 6.82502231 24.09757722 24.73464246] + beta mo_energy = +[-11.25531903 -11.25361044 -1.05388894 -0.80941631 -0.65575031 + -0.59386541 -0.51435612 -0.39316234 0.12930306 0.16833648 + 0.19135828 0.19507189 0.24324447 0.2951815 0.32055429 + 0.32571627 0.33931689 0.39479586 0.45416578 0.4574465 + 0.57073478 0.61640933 0.62267102 0.62662045 0.66775449 + 0.73703104 0.80623705 0.81897891 0.86082904 0.94920654 + 1.05251386 1.06111442 1.06564685 1.15966462 1.21326509 + 1.21348826 1.21788938 1.32975904 1.36921675 1.42751574 + 1.43802904 1.44627279 1.49804571 1.52236208 1.606251 + 1.65347398 1.72312528 1.73350844 1.7675584 1.83799222 + 1.86589533 1.90972999 2.22102604 2.29831172 2.30639075 + 2.37439083 2.72836716 2.7580818 2.92387298 2.93465305 + 2.9874301 3.01636204 3.05011841 3.0570441 3.08843056 + 3.09424801 3.12292473 3.16896872 3.19077552 3.33076106 + 3.41134501 3.42313549 3.47714427 3.49948575 3.50820172 + 3.59705644 3.61184109 3.68654324 3.74868673 3.7736128 + 3.90636919 3.96726397 3.98111407 4.00429884 4.00608919 + 4.04958007 4.1103098 4.17233645 4.21276694 4.22896662 + 4.29256227 4.31852812 4.34280883 4.44381325 4.46341167 + 4.54316399 4.65160019 4.66159339 4.79485463 4.84449605 + 4.85965283 4.93163896 4.94749203 5.20628374 5.32117118 + 5.33379952 5.34415279 5.4269833 5.50218495 5.58264639 + 5.70233796 5.75901802 5.79698104 6.15933792 6.27496873 + 6.8249917 24.09807378 24.73512505] +multiplicity = 4.9714067e-05 2S+1 = 1.0000994 +E1 = -170.2944194267931 Ecoul = 58.77802891345314 +cycle= 2 E= -78.0648961043819 delta_E= -0.0188 |g|= 0.0422 |ddm|= 0.151 + CPU time for cycle= 2 0.45 sec, wall time 0.03 sec +diis-norm(errvec)=0.0597128 +diis-c [-0.00193599 -0.21716086 1.21716086] + alpha nocc = 8 HOMO = -0.373644024227027 LUMO = 0.146164100470883 + beta nocc = 8 HOMO = -0.373215101449752 LUMO = 0.146425174870021 + alpha mo_energy = +[-11.21306596 -11.21130413 -1.02873519 -0.78780397 -0.63939483 + -0.58033446 -0.50175487 -0.37364402 0.1461641 0.17451035 + 0.19848386 0.20155561 0.24570206 0.30077069 0.32500344 + 0.33202775 0.34653885 0.40211701 0.45822778 0.47086537 + 0.58478219 0.62812851 0.63159348 0.64470463 0.68051404 + 0.75651721 0.82025911 0.83125586 0.87450587 0.96041669 + 1.06454019 1.07137429 1.07607495 1.17090156 1.22247547 + 1.22617993 1.22822278 1.34121731 1.38157075 1.44181859 + 1.44931915 1.46094124 1.50596035 1.53201601 1.61611258 + 1.66865823 1.74436212 1.75028955 1.78605351 1.8571199 + 1.87409763 1.92913099 2.23844431 2.3168121 2.32506316 + 2.38605754 2.75093708 2.77826063 2.94863539 2.95346738 + 3.00789729 3.03462199 3.07602873 3.07969367 3.10642398 + 3.11315407 3.14663348 3.18917172 3.21276058 3.35617606 + 3.43375345 3.44597637 3.49941707 3.51908338 3.53266816 + 3.61470656 3.6336782 3.70686224 3.76733369 3.79729205 + 3.92596658 3.9855504 3.99886845 4.02366352 4.02390704 + 4.06788219 4.1304057 4.19102995 4.2291055 4.25238977 + 4.31368958 4.33751737 4.36023083 4.46155076 4.48077418 + 4.56112226 4.67248219 4.68822765 4.81551563 4.86855208 + 4.88189844 4.95340075 4.96735572 5.22869045 5.34345757 + 5.35886027 5.36582629 5.4528953 5.52453954 5.60805858 + 5.73152265 5.78640945 5.824168 6.18529454 6.30325196 + 6.85094631 24.13809377 24.77572148] + beta mo_energy = +[-11.21271049 -11.2109505 -1.02816775 -0.78728266 -0.63921292 + -0.58026037 -0.50213663 -0.3732151 0.14642517 0.17461068 + 0.19855833 0.20165389 0.24579134 0.30067485 0.32490353 + 0.33193542 0.34664749 0.40186089 0.45819145 0.47119151 + 0.58475724 0.62831234 0.63150001 0.64448062 0.68046057 + 0.75687403 0.82019606 0.83106781 0.8744719 0.96037298 + 1.06458408 1.07115316 1.07598406 1.17070504 1.22239169 + 1.22619214 1.22819356 1.34120684 1.38164589 1.44189964 + 1.44930292 1.46103138 1.50592478 1.5319318 1.61618489 + 1.66864347 1.74457934 1.75040166 1.78620782 1.85747925 + 1.87408862 1.92930339 2.23869304 2.3168392 2.32515384 + 2.38612516 2.75105194 2.77791853 2.94886268 2.95322682 + 3.00764459 3.03440411 3.07634476 3.07987043 3.10655784 + 3.1133757 3.14674313 3.18940022 3.21286305 3.35622474 + 3.43402537 3.44603706 3.49952087 3.5191684 3.53287887 + 3.61453407 3.63388062 3.70680172 3.76731276 3.79720369 + 3.92584872 3.98542649 3.9987927 4.02353569 4.0237061 + 4.06785113 4.13017721 4.19074126 4.22900822 4.25214091 + 4.31346444 4.33744448 4.36004034 4.46137083 4.48057595 + 4.56101793 4.67258044 4.68828975 4.81548236 4.86865449 + 4.88174936 4.95332797 4.96732833 5.22872352 5.34338489 + 5.35889134 5.36581549 5.45294523 5.52455779 5.60806242 + 5.73159948 5.78649484 5.82421543 6.18527047 6.30333089 + 6.85095484 24.13835453 24.77597622] +multiplicity = 1.6064593e-05 2S+1 = 1.0000321 +E1 = -170.18783705661355 Ecoul = 58.66999334604594 +cycle= 3 E= -78.0663493016095 delta_E= -0.00145 |g|= 0.0103 |ddm|= 0.0526 + CPU time for cycle= 3 0.44 sec, wall time 0.03 sec +diis-norm(errvec)=0.0146226 +diis-c [-1.02563700e-04 -6.73304057e-02 2.01408538e-01 8.65921867e-01] + alpha nocc = 8 HOMO = -0.379095969884621 LUMO = 0.142542402374542 + beta nocc = 8 HOMO = -0.378824905744887 LUMO = 0.142698925897469 + alpha mo_energy = +[-11.23071565 -11.22896731 -1.03572862 -0.79239793 -0.64458245 + -0.58830207 -0.50693598 -0.37909597 0.1425424 0.17361522 + 0.19785486 0.20056317 0.24511265 0.29954094 0.32304917 + 0.33129058 0.34481445 0.40053303 0.45716724 0.46743723 + 0.58152784 0.62651613 0.6288039 0.64205442 0.67724126 + 0.75109751 0.81736013 0.82916649 0.87096107 0.95750597 + 1.06069997 1.07009645 1.07405976 1.16896127 1.22030252 + 1.22233657 1.22592977 1.33829076 1.37832941 1.43808814 + 1.44666018 1.45691867 1.50419491 1.53015993 1.61342159 + 1.66517327 1.73640717 1.74667922 1.78176175 1.85033181 + 1.87221636 1.92175918 2.23250164 2.31058949 2.31821426 + 2.38276432 2.74314034 2.7755828 2.94265281 2.95083576 + 3.0053233 3.03189725 3.06823207 3.07268593 3.09980151 + 3.10551275 3.1416947 3.1818132 3.20697578 3.35131419 + 3.4269012 3.44166713 3.49407698 3.5142138 3.5265399 + 3.61296442 3.62734288 3.70240701 3.76286842 3.79336737 + 3.92238472 3.98320682 3.99589662 4.02136109 4.02215547 + 4.064302 4.12861792 4.19021707 4.22632581 4.24990556 + 4.31189558 4.3340123 4.35855386 4.45972958 4.47970061 + 4.55848792 4.66542158 4.68038218 4.81170791 4.86062543 + 4.87880196 4.95025498 4.96392018 5.22375214 5.34014015 + 5.35379164 5.3605949 5.44765261 5.5198147 5.60360257 + 5.72555838 5.78111881 5.81917671 6.1801251 6.29722102 + 6.84511837 24.12169493 24.75917615] + beta mo_energy = +[-11.23049659 -11.22874983 -1.03534372 -0.79202623 -0.6443831 + -0.58817515 -0.50711519 -0.37882491 0.14269893 0.17366968 + 0.19788127 0.20061691 0.24517252 0.29947798 0.32297507 + 0.33122142 0.34487933 0.40036696 0.45714098 0.46763967 + 0.58151773 0.62664393 0.62873564 0.64188086 0.67720563 + 0.75135499 0.81731522 0.82903803 0.87093549 0.95748291 + 1.06073497 1.06994602 1.07400308 1.16882538 1.22023958 + 1.2223516 1.22590283 1.33829714 1.37837412 1.43814741 + 1.44666626 1.45696642 1.50416728 1.53010407 1.6134645 + 1.66517561 1.73654757 1.74674515 1.7818644 1.85057958 + 1.87221028 1.92186824 2.23267571 2.31061956 2.31827655 + 2.38280795 2.74322886 2.77536969 2.94281662 2.95068679 + 3.00516969 3.0317708 3.06845416 3.07282261 3.09989487 + 3.10566416 3.14177851 3.18196814 3.20705312 3.3513655 + 3.42708357 3.44172078 3.49415031 3.51427603 3.52668716 + 3.61285457 3.62748463 3.70237341 3.76285738 3.79332198 + 3.92231046 3.98313082 3.99585201 4.02127955 4.02202553 + 4.06428426 4.12846952 4.1900282 4.22625999 4.24975224 + 4.31175187 4.33396471 4.35842859 4.45961342 4.47957096 + 4.55841778 4.66548738 4.68043135 4.81168941 4.86070174 + 4.87871389 4.95021123 4.96390769 5.22377654 5.34009726 + 5.35382031 5.36059092 5.44769071 5.51982946 5.60361268 + 5.72562033 5.78118151 5.81921662 6.18011793 6.29728154 + 6.84513161 24.12184974 24.7593274 ] +multiplicity = 7.4847595e-06 2S+1 = 1.000015 +E1 = -170.24194788189348 Ecoul = 58.724035679399336 +cycle= 4 E= -78.066417793536 delta_E= -6.85e-05 |g|= 0.00206 |ddm|= 0.00979 + CPU time for cycle= 4 0.60 sec, wall time 0.03 sec +diis-norm(errvec)=0.00291265 +diis-c [-5.12254472e-06 4.03261326e-03 -4.02377606e-02 3.55122266e-02 + 1.00069292e+00] + alpha nocc = 8 HOMO = -0.3780081774717 LUMO = 0.143029040281099 + beta nocc = 8 HOMO = -0.377846883888478 LUMO = 0.143115746657486 + alpha mo_energy = +[-11.2291001 -11.22735037 -1.03454663 -0.79205312 -0.64422179 + -0.58786543 -0.50692646 -0.37800818 0.14302904 0.17369421 + 0.19784889 0.20067272 0.2450396 0.2994202 0.32330494 + 0.33121219 0.34537468 0.40070266 0.45728226 0.46800297 + 0.58188149 0.62666452 0.62888392 0.64216883 0.67758584 + 0.75154551 0.81742873 0.82921333 0.87117714 0.95773327 + 1.06106802 1.06998547 1.07414772 1.16903355 1.22058053 + 1.22254854 1.22607656 1.33850414 1.37847332 1.43842531 + 1.44688662 1.45698453 1.5043018 1.53015736 1.61371991 + 1.6653104 1.73742466 1.74689941 1.78187687 1.85101125 + 1.87230527 1.92265015 2.23311535 2.31107393 2.31906367 + 2.38304942 2.74409776 2.7756233 2.94294053 2.95084186 + 3.00527689 3.03197449 3.06885976 3.07358871 3.10060133 + 3.10672148 3.14182502 3.18281263 3.20734923 3.35147401 + 3.42732837 3.44176456 3.49430767 3.51463872 3.52672818 + 3.61289253 3.6279284 3.70273337 3.76322231 3.79349722 + 3.92266329 3.98321323 3.99598926 4.02137191 4.02193655 + 4.06444285 4.12842331 4.18995472 4.22645995 4.24980107 + 4.31166862 4.33421814 4.35848451 4.45969218 4.47946905 + 4.558546 4.66606157 4.68108603 4.81183724 4.86151144 + 4.8789665 4.95020658 4.96407093 5.22398722 5.34017212 + 5.35406087 5.36104225 5.4478806 5.51995311 5.60372934 + 5.72581605 5.78136039 5.81937887 6.18043919 6.29751335 + 6.84561805 24.12318583 24.76068041] + beta mo_energy = +[-11.22897301 -11.22722442 -1.03430153 -0.79181211 -0.64406727 + -0.5877602 -0.50700649 -0.37784688 0.14311575 0.17372303 + 0.1978578 0.20070244 0.2450778 0.29938136 0.32325676 + 0.33116434 0.34541294 0.40060158 0.45726526 0.4681257 + 0.58188163 0.62674685 0.62884319 0.64205849 0.67756066 + 0.75171244 0.8174032 0.82912888 0.87115637 0.95772127 + 1.06109137 1.06988932 1.07411221 1.16894565 1.22053789 + 1.22256153 1.22605604 1.33851445 1.37849736 1.43846464 + 1.44688931 1.45701772 1.50428234 1.53012278 1.61374417 + 1.66531907 1.73751096 1.74694106 1.78194506 1.85117192 + 1.87230082 1.92271634 2.23322883 2.31109816 2.31910333 + 2.38307654 2.74415778 2.77549852 2.94304794 2.95075549 + 3.00518896 3.03190254 3.06900662 3.07368335 3.10066162 + 3.1068181 3.14188146 3.18291195 3.2074014 3.35151454 + 3.42744289 3.44180403 3.49435442 3.51467959 3.52682273 + 3.61282562 3.62802153 3.70271664 3.76321741 3.79347598 + 3.92262012 3.98316869 3.99596388 4.02132281 4.02185694 + 4.06443327 4.12833261 4.18983906 4.22641976 4.2497112 + 4.31158254 4.33418974 4.35840767 4.45962247 4.47938985 + 4.55850268 4.66610276 4.68112076 4.81182759 4.86156254 + 4.87891794 4.9501824 4.9640662 5.22400419 5.34014919 + 5.35408342 5.36104173 5.44790774 5.51996395 5.60374019 + 5.72586098 5.78140397 5.81940902 6.18044009 6.29755572 + 6.84563029 24.12327373 24.76076623] +multiplicity = 3.0493434e-06 2S+1 = 1.0000061 +E1 = -170.23402114407162 Ecoul = 58.71610427467172 +cycle= 5 E= -78.0664224604418 delta_E= -4.67e-06 |g|= 0.000695 |ddm|= 0.00286 + CPU time for cycle= 5 0.45 sec, wall time 0.03 sec +diis-norm(errvec)=0.000983498 +diis-c [-5.75019855e-07 2.26149947e-03 -5.92398049e-04 -5.84886454e-02 + -1.86683143e-01 1.24350269e+00] + alpha nocc = 8 HOMO = -0.377964014040354 LUMO = 0.142999250152649 + beta nocc = 8 HOMO = -0.377881125555721 LUMO = 0.143040958314492 + alpha mo_energy = +[-11.22924727 -11.22749758 -1.03466637 -0.79209423 -0.64432766 + -0.58804666 -0.50707755 -0.37796401 0.14299925 0.17366007 + 0.19782509 0.20063732 0.24500496 0.29937272 0.32322628 + 0.33118088 0.34542466 0.40062176 0.45727484 0.46802542 + 0.5817767 0.62663786 0.62880665 0.64206596 0.67748651 + 0.7514593 0.8173345 0.82913495 0.87111281 0.95762673 + 1.06100398 1.06990136 1.07406973 1.16896341 1.22049373 + 1.2224534 1.22601526 1.33839794 1.37843797 1.4383443 + 1.44680882 1.45691299 1.50423865 1.53007787 1.61365321 + 1.66520386 1.73735602 1.74682651 1.78181338 1.85090106 + 1.87224524 1.92257853 2.23301638 2.31096185 2.31891217 + 2.38296685 2.74391685 2.77548918 2.9428726 2.95074254 + 3.00517145 3.03187277 3.06875674 3.073407 3.10045362 + 3.10653945 3.14176766 3.18265126 3.20724973 3.35138617 + 3.4272701 3.44169689 3.49424242 3.51452513 3.52668111 + 3.61278179 3.62782185 3.7025857 3.76309438 3.79336378 + 3.92250744 3.9831006 3.99588234 4.02125547 4.02184086 + 4.0643344 4.12831624 4.18983897 4.22632685 4.24967531 + 4.31156157 4.3340876 4.3583661 4.4595532 4.47935637 + 4.55842011 4.66592099 4.68093397 4.8117307 4.8613407 + 4.87881622 4.95010558 4.96395368 5.22387201 5.34005737 + 5.35394926 5.36088567 5.44778296 5.51985331 5.60363071 + 5.72572818 5.78126522 5.81927557 6.18030151 6.29740984 + 6.84545795 24.12303504 24.76052639] + beta mo_energy = +[-11.22918128 -11.22743225 -1.03452992 -0.79195739 -0.64423007 + -0.58797925 -0.50710335 -0.37788113 0.14304096 0.17367281 + 0.19782673 0.20065131 0.24502583 0.29935193 0.32320004 + 0.33115268 0.34544415 0.40056856 0.45726551 0.46808962 + 0.58177939 0.62668338 0.62878582 0.64200667 0.67747123 + 0.75155045 0.81732199 0.82908756 0.87109931 0.95762106 + 1.0610166 1.06984882 1.07405066 1.1689149 1.22046912 + 1.22246182 1.22600229 1.33840651 1.37844857 1.43836644 + 1.44681108 1.4569304 1.50422691 1.53005943 1.613665 + 1.66521183 1.73740163 1.74684964 1.78185187 1.85098979 + 1.87224242 1.92261316 2.23307945 2.31097681 2.31893362 + 2.38298146 2.74395112 2.77542664 2.94293294 2.95069973 + 3.00512849 3.03183811 3.0688388 3.07346183 3.10048668 + 3.1065918 3.14180011 3.18270571 3.20727971 3.35141199 + 3.42733159 3.44172102 3.49426783 3.51454804 3.5267328 + 3.61274674 3.62787438 3.70257878 3.76309268 3.79335589 + 3.92248594 3.98307816 3.99587 4.02123008 4.02179901 + 4.06432998 4.12826876 4.18977833 4.22630583 4.24963007 + 4.31151734 4.33407302 4.35832575 4.45951732 4.4793149 + 4.55839719 4.665943 4.68095398 4.81172647 4.8613696 + 4.87879346 4.9500942 4.96395261 5.22388207 5.34004709 + 5.35396359 5.36088639 5.44779905 5.51985999 5.60363884 + 5.72575532 5.78129099 5.81929448 6.18030467 6.29743475 + 6.84546631 24.12308003 24.76057031] +multiplicity = 9.0689001e-07 2S+1 = 1.0000018 +E1 = -170.23469141097277 Ecoul = 58.71677382229613 +cycle= 6 E= -78.0664231797185 delta_E= -7.19e-07 |g|= 0.000292 |ddm|= 0.00114 + CPU time for cycle= 6 0.45 sec, wall time 0.03 sec +diis-norm(errvec)=0.000412265 +diis-c [-6.27649369e-08 -1.51936537e-03 3.28041188e-03 3.05645953e-02 + 3.05562316e-02 -8.05470190e-01 1.74258832e+00] + alpha nocc = 8 HOMO = -0.377892991494258 LUMO = 0.143012242718137 + beta nocc = 8 HOMO = -0.377868280968613 LUMO = 0.143023475327023 + alpha mo_energy = +[-11.22922448 -11.22747519 -1.03463035 -0.79206631 -0.64430815 + -0.58803149 -0.50709191 -0.37789299 0.14301224 0.17366091 + 0.19781822 0.2006357 0.24500353 0.29936073 0.32321102 + 0.33116778 0.34545552 0.4006071 0.45727528 0.46806109 + 0.58177244 0.62665244 0.62879784 0.64204215 0.6774795 + 0.75148896 0.8173252 0.82911734 0.87110962 0.95762221 + 1.06100775 1.06987931 1.07406391 1.16894668 1.22048334 + 1.22245156 1.2260091 1.33839372 1.37844247 1.43835253 + 1.446805 1.45691328 1.50423144 1.53006447 1.61365509 + 1.6651965 1.73738116 1.74682701 1.78181928 1.85093043 + 1.87224259 1.92259567 2.23304117 2.31096539 2.31891375 + 2.38296912 2.74392679 2.77546328 2.94289711 2.95072406 + 3.00515503 3.03185805 3.06878613 3.07342707 3.10046424 + 3.10655931 3.14178234 3.18267256 3.20725996 3.3513995 + 3.4272963 3.44170583 3.49424938 3.51453351 3.52669964 + 3.61276485 3.62784243 3.70257957 3.76309013 3.79335564 + 3.92249437 3.9830891 3.99587523 4.02124138 4.02181726 + 4.06432766 4.12828896 4.18980594 4.22631104 4.2496522 + 4.31153672 4.3340767 4.35834365 4.45953079 4.47932923 + 4.55840119 4.66592296 4.68093628 4.81172392 4.86134768 + 4.87880334 4.95009368 4.9639507 5.22387212 5.34004666 + 5.35395114 5.36087825 5.44778503 5.51985357 5.60363218 + 5.72574103 5.78127537 5.81928292 6.18030533 6.29742145 + 6.84546168 24.12305018 24.76054137] + beta mo_energy = +[-11.22920321 -11.22745414 -1.03458448 -0.79201883 -0.64427077 + -0.58800618 -0.50709133 -0.37786828 0.14302348 0.1736636 + 0.19781749 0.20063918 0.24501033 0.29935415 0.32320271 + 0.33115754 0.34546128 0.40059062 0.45727228 0.4680808 + 0.58177414 0.62666746 0.6287915 0.64202363 0.6774738 + 0.75151766 0.81732191 0.82910162 0.87110439 0.9576206 + 1.06101141 1.06986236 1.07405785 1.16893093 1.22047478 + 1.22245484 1.22600408 1.33839776 1.37844463 1.43835981 + 1.44680611 1.45691826 1.50422706 1.53005866 1.61365835 + 1.66520051 1.73739527 1.7468348 1.78183214 1.85095945 + 1.87224147 1.92260625 2.23306199 2.31097073 2.31892054 + 2.38297379 2.74393854 2.77544562 2.94291754 2.95071223 + 3.00514346 3.03184895 3.0688132 3.07344596 3.1004749 + 3.10657586 3.14179366 3.1826902 3.20727042 3.35140939 + 3.42731553 3.4417147 3.49425746 3.5145412 3.52671613 + 3.61275424 3.62786028 3.70257828 3.76308998 3.79335478 + 3.92248844 3.9830827 3.99587193 4.02123385 4.02180453 + 4.06432662 4.12827461 4.18978759 4.22630474 4.2496393 + 4.31152368 4.33407244 4.35833142 4.45952022 4.47931668 + 4.55839419 4.66592984 4.68094292 4.81172306 4.86135736 + 4.8787977 4.95009079 4.96395104 5.22387583 5.34004437 + 5.35395667 5.360879 5.44779071 5.51985613 5.60363579 + 5.72575093 5.78128469 5.8192902 6.18030753 6.29743022 + 6.84546508 24.12306458 24.76055543] +multiplicity = 9.3535542e-08 2S+1 = 1.0000002 +E1 = -170.2346903025757 Ecoul = 58.71677254762195 +cycle= 7 E= -78.0664233459956 delta_E= -1.66e-07 |g|= 9.57e-05 |ddm|= 0.000585 + CPU time for cycle= 7 0.45 sec, wall time 0.03 sec +diis-norm(errvec)=0.000135351 +diis-c [-3.70712489e-09 7.69391840e-04 -1.81741821e-03 -1.48356759e-02 + -1.29897071e-02 4.66125184e-01 -1.28899781e+00 1.85174604e+00] + alpha nocc = 8 HOMO = -0.377889554378679 LUMO = 0.143017508563134 + beta nocc = 8 HOMO = -0.377886871227865 LUMO = 0.143018470470414 + alpha mo_energy = +[-11.22921181 -11.22746258 -1.03460663 -0.79204002 -0.64428849 + -0.58801269 -0.50708801 -0.37788955 0.14301751 0.17366319 + 0.19781934 0.20063787 0.2450086 0.29936026 0.32320933 + 0.33116406 0.34545192 0.40059934 0.45727343 0.46806683 + 0.58177407 0.62665961 0.62879575 0.64203501 0.67747837 + 0.75150416 0.8173253 0.82911096 0.8711081 0.95762367 + 1.06101017 1.06987304 1.07406159 1.1689401 1.22048089 + 1.2224554 1.22600799 1.33839774 1.37844457 1.43835692 + 1.44680703 1.45691829 1.50423097 1.53006414 1.61365785 + 1.6652007 1.73738696 1.74683219 1.78182681 1.85094514 + 1.87224338 1.92260067 2.23305142 2.31096998 2.31892024 + 2.38297302 2.74393523 2.77545576 2.94290598 2.95071918 + 3.00514946 3.03185428 3.06879981 3.07343785 3.10047161 + 3.10656951 3.14178682 3.18268245 3.20726575 3.3514031 + 3.42730564 3.44170956 3.49425405 3.51453819 3.52670779 + 3.61276116 3.62785088 3.7025808 3.76309184 3.7933564 + 3.92249358 3.98308712 3.99587477 4.02123934 4.02181296 + 4.06432911 4.12828401 4.18979916 4.22631059 4.24964706 + 4.31153175 4.33407676 4.35833963 4.45952791 4.47932558 + 4.55840062 4.66592962 4.6809419 4.81172492 4.86135504 + 4.8788014 4.95009361 4.96395191 5.22387525 5.34004649 + 5.35395421 5.36088132 5.4477882 5.51985592 5.60363355 + 5.72574425 5.781279 5.81928568 6.18030636 6.29742504 + 6.84546433 24.12306009 24.76055114] + beta mo_energy = +[-11.22920921 -11.22746001 -1.03460102 -0.79203402 -0.64428309 + -0.58800954 -0.50708587 -0.37788687 0.14301847 0.1736632 + 0.1978191 0.20063806 0.24500945 0.29935954 0.32320837 + 0.33116258 0.34545255 0.40059752 0.45727308 0.46806904 + 0.58177434 0.62666145 0.62879511 0.64203328 0.67747754 + 0.75150712 0.81732515 0.82910912 0.87110733 0.95762349 + 1.0610104 1.06987106 1.07406086 1.16893832 1.22047977 + 1.22245593 1.22600723 1.33839845 1.37844452 1.43835771 + 1.44680726 1.45691862 1.5042303 1.53006349 1.61365816 + 1.66520149 1.73738854 1.74683325 1.78182839 1.85094858 + 1.87224319 1.92260184 2.23305394 2.31097063 2.31892101 + 2.38297359 2.7439368 2.77545425 2.94290861 2.95071823 + 3.0051486 3.03185369 3.068803 3.07344021 3.10047284 + 3.10657133 3.14178834 3.18268452 3.20726719 3.35140451 + 3.4273077 3.44171077 3.49425493 3.51453917 3.52670957 + 3.61276008 3.62785321 3.70258083 3.7630919 3.79335666 + 3.92249314 3.98308655 3.99587452 4.02123861 4.02181166 + 4.06432908 4.12828256 4.18979732 4.22630998 4.24964591 + 4.31153048 4.33407638 4.3583384 4.4595269 4.47932429 + 4.55839992 4.66593038 4.68094263 4.81172495 4.86135621 + 4.87880112 4.95009342 4.96395209 5.22387582 5.34004644 + 5.35395505 5.36088156 5.44778893 5.51985633 5.60363417 + 5.72574564 5.78128032 5.8192868 6.18030686 6.29742619 + 6.84546485 24.12306189 24.7605529 ] +multiplicity = 1.2183818e-09 2S+1 = 1 +E1 = -170.23469543998593 Ecoul = 58.716777665162326 +cycle= 8 E= -78.0664233658655 delta_E= -1.99e-08 |g|= 1.54e-05 |ddm|= 0.000236 + CPU time for cycle= 8 0.45 sec, wall time 0.03 sec +diis-norm(errvec)=2.17457e-05 +diis-c [-5.96961410e-11 -1.50541208e-04 3.58096733e-04 2.92001762e-03 + 5.34018481e-04 -9.27396883e-02 2.93886530e-01 -5.80773677e-01 + 1.37596524e+00] + alpha nocc = 8 HOMO = -0.377890814773608 LUMO = 0.143019229658872 + beta nocc = 8 HOMO = -0.377890643461991 LUMO = 0.143019203583829 + alpha mo_energy = +[-11.22920843 -11.22745922 -1.03460129 -0.79203536 -0.64428395 + -0.58800962 -0.5070864 -0.37789081 0.14301923 0.17366435 + 0.19782049 0.20063944 0.2450102 0.29936067 0.32321006 + 0.33116423 0.34545068 0.40059934 0.45727319 0.46806756 + 0.58177627 0.62666123 0.62879688 0.64203591 0.67747956 + 0.75150751 0.817327 0.82911139 0.87110875 0.9576252 + 1.06101155 1.06987357 1.0740625 1.16894022 1.2204816 + 1.2224574 1.22600873 1.33840018 1.37844527 1.43835875 + 1.44680863 1.45692019 1.50423184 1.5300654 1.61365919 + 1.66520345 1.73738831 1.74683468 1.78182964 1.85094892 + 1.87224431 1.92260206 2.23305417 2.31097207 2.31892289 + 2.38297471 2.74393846 2.77545736 2.94290883 2.95072058 + 3.00515104 3.0318558 3.06880338 3.07344159 3.10047423 + 3.10657264 3.14178897 3.18268566 3.20726824 3.35140565 + 3.42730779 3.4417119 3.49425614 3.51454052 3.5267102 + 3.61276284 3.62785385 3.70258338 3.76309414 3.79335933 + 3.92249605 3.98308906 3.99587671 4.02124129 4.02181475 + 4.06433121 4.12828598 4.18980108 4.22631284 4.24964939 + 4.31153395 4.33407898 4.35834153 4.45953039 4.47932786 + 4.55840301 4.6659323 4.68094503 4.81172723 4.86135825 + 4.87880422 4.95009618 4.96395432 5.22387781 5.34004927 + 5.35395712 5.36088428 5.44779103 5.51985813 5.60363625 + 5.72574704 5.7812819 5.81928859 6.18030902 6.29742784 + 6.84546729 24.12306287 24.76055392] + beta mo_energy = +[-11.22920831 -11.22745909 -1.0346009 -0.79203495 -0.64428343 + -0.58800943 -0.50708577 -0.37789064 0.1430192 0.17366427 + 0.19782045 0.2006394 0.24501026 0.29936064 0.32320999 + 0.33116409 0.34545073 0.40059927 0.45727316 0.46806767 + 0.58177629 0.62666134 0.62879685 0.64203591 0.67747948 + 0.75150753 0.81732705 0.82911131 0.87110868 0.95762519 + 1.06101151 1.06987349 1.07406245 1.16894016 1.22048152 + 1.22245746 1.22600865 1.33840027 1.37844519 1.43835876 + 1.44680866 1.45692013 1.50423177 1.53006537 1.61365919 + 1.66520356 1.7373884 1.74683476 1.78182972 1.8509491 + 1.87224429 1.92260212 2.23305431 2.3109721 2.31892293 + 2.38297475 2.74393861 2.77545742 2.94290902 2.95072064 + 3.00515112 3.03185589 3.06880354 3.07344173 3.10047429 + 3.10657271 3.14178909 3.18268577 3.20726837 3.35140577 + 3.42730784 3.44171199 3.49425616 3.51454059 3.52671024 + 3.61276283 3.62785403 3.70258342 3.76309416 3.79335943 + 3.9224961 3.98308908 3.99587673 4.02124129 4.02181473 + 4.06433124 4.12828597 4.18980106 4.22631284 4.24964942 + 4.31153395 4.334079 4.35834153 4.4595304 4.47932784 + 4.55840301 4.66593233 4.68094505 4.81172726 4.86135832 + 4.8788043 4.95009621 4.96395436 5.22387787 5.34004932 + 5.35395721 5.36088433 5.44779107 5.51985817 5.60363633 + 5.72574716 5.78128201 5.81928871 6.1803091 6.29742792 + 6.84546734 24.12306296 24.76055401] +multiplicity = 3.6664005e-12 2S+1 = 1 +E1 = -170.23468144040646 Ecoul = 58.71676366515334 +cycle= 9 E= -78.066423366295 delta_E= -4.3e-10 |g|= 1.61e-06 |ddm|= 3.35e-05 + CPU time for cycle= 9 0.60 sec, wall time 0.03 sec + alpha nocc = 8 HOMO = -0.377891287705207 LUMO = 0.143018984682395 + beta nocc = 8 HOMO = -0.377891177390294 LUMO = 0.143018977386261 + alpha mo_energy = +[-11.22920919 -11.22745997 -1.03460161 -0.79203551 -0.64428386 + -0.58800989 -0.50708642 -0.37789129 0.14301898 0.17366422 + 0.19782038 0.20063941 0.24501019 0.29936051 0.32320996 + 0.33116415 0.34545051 0.40059918 0.45727307 0.46806729 + 0.58177616 0.62666116 0.62879669 0.64203564 0.67747935 + 0.75150715 0.81732687 0.82911126 0.8711085 0.95762497 + 1.06101131 1.06987348 1.07406236 1.16894008 1.22048144 + 1.22245715 1.22600856 1.33839999 1.37844501 1.43835845 + 1.44680847 1.4569199 1.50423169 1.53006527 1.61365902 + 1.66520331 1.73738787 1.74683448 1.7818294 1.85094861 + 1.87224417 1.92260166 2.23305386 2.3109717 2.3189225 + 2.3829745 2.743938 2.77545724 2.94290853 2.95072044 + 3.00515094 3.03185566 3.06880292 3.07344113 3.10047385 + 3.10657215 3.14178871 3.18268521 3.20726794 3.35140537 + 3.42730737 3.44171166 3.49425582 3.51454023 3.52670981 + 3.61276273 3.62785353 3.70258312 3.76309388 3.79335912 + 3.92249587 3.98308894 3.99587654 4.02124116 4.02181466 + 4.06433101 4.12828591 4.18980107 4.22631271 4.24964928 + 4.31153388 4.33407879 4.35834147 4.45953031 4.47932782 + 4.55840288 4.66593188 4.68094457 4.81172703 4.86135777 + 4.8788041 4.95009602 4.96395411 5.22387756 5.34004914 + 5.35395688 5.36088401 5.44779075 5.51985788 5.60363604 + 5.72574676 5.78128164 5.81928835 6.18030873 6.2974275 + 6.84546692 24.12306217 24.76055322] + beta mo_energy = +[-11.22920911 -11.2274599 -1.03460139 -0.7920353 -0.64428359 + -0.58800978 -0.50708613 -0.37789118 0.14301898 0.17366418 + 0.19782036 0.2006394 0.24501022 0.29936049 0.32320992 + 0.33116408 0.34545054 0.40059913 0.45727305 0.46806736 + 0.58177618 0.62666122 0.62879668 0.64203564 0.67747931 + 0.75150719 0.81732689 0.82911121 0.87110846 0.95762497 + 1.0610113 1.06987343 1.07406234 1.16894004 1.22048139 + 1.22245718 1.22600852 1.33840004 1.37844498 1.43835846 + 1.44680849 1.45691988 1.50423165 1.53006526 1.61365902 + 1.66520336 1.73738792 1.74683452 1.78182945 1.85094872 + 1.87224416 1.9226017 2.23305394 2.31097172 2.31892253 + 2.38297453 2.74393808 2.77545725 2.94290863 2.95072046 + 3.00515097 3.03185569 3.06880302 3.07344122 3.10047389 + 3.1065722 3.14178878 3.18268528 3.207268 3.35140543 + 3.4273074 3.44171171 3.49425584 3.51454027 3.52670984 + 3.61276272 3.62785363 3.70258314 3.7630939 3.79335917 + 3.92249589 3.98308894 3.99587654 4.02124116 4.02181464 + 4.06433102 4.1282859 4.18980105 4.22631271 4.24964929 + 4.31153387 4.3340788 4.35834146 4.45953031 4.4793278 + 4.55840287 4.6659319 4.68094459 4.81172705 4.86135781 + 4.87880413 4.95009603 4.96395413 5.2238776 5.34004916 + 5.35395693 5.36088404 5.44779077 5.51985791 5.60363608 + 5.72574682 5.7812817 5.81928841 6.18030877 6.29742755 + 6.84546695 24.12306223 24.76055327] +multiplicity = 1.1421974e-12 2S+1 = 1 +E1 = -170.23468433522885 Ecoul = 58.7167665599727 +Extra cycle E= -78.0664233662981 delta_E= -3.03e-12 |g|= 6.13e-07 |ddm|= 3.63e-06 + CPU time for scf_cycle 6.97 sec, wall time 0.48 sec + CPU time for SCF 6.97 sec, wall time 0.48 sec +converged SCF energy = -78.0664233662981 = 1.1421974e-12 2S+1 = 1 +tol 0.0001 toloose 0.01 +max_cycle 50 max_space 12 max_memory 2000 incore True +davidson 0 1 |r|= 3 e= [2.6888501] max|de|= 2.69 lindep= 0.949 +davidson 1 2 |r|= 0.768 e= [2.16849258] max|de|= -0.52 lindep= 0.997 +davidson 2 3 |r|= 0.411 e= [1.70115146] max|de|= -0.467 lindep= 0.997 +davidson 3 4 |r|= 0.689 e= [1.38809997] max|de|= -0.313 lindep= 0.996 +davidson 4 5 |r|= 0.31 e= [0.9819008] max|de|= -0.406 lindep= 0.99 +davidson 5 6 |r|= 0.503 e= [0.76009428] max|de|= -0.222 lindep= 0.97 +davidson 6 7 |r|= 0.157 e= [0.61012684] max|de|= -0.15 lindep= 0.984 +davidson 7 8 |r|= 0.0835 e= [0.59518279] max|de|= -0.0149 lindep= 0.978 +davidson 8 9 |r|= 0.37 e= [0.5733848] max|de|= -0.0218 lindep= 0.879 +davidson 9 10 |r|= 0.382 e= [0.09311757] max|de|= -0.48 lindep= 0.981 +davidson 10 11 |r|= 0.146 e= [0.01825829] max|de|= -0.0749 lindep= 0.97 +davidson 11 12 |r|= 0.0401 e= [0.00966885] max|de|= -0.00859 lindep= 0.986 +davidson 12 1 |r|= 0.0401 e= [0.00966885] max|de|= 8.47e-16 lindep= 0.999 +davidson 13 2 |r|= 0.0208 e= [0.00905132] max|de|= -0.000618 lindep= 0.975 +davidson 14 3 |r|= 0.00606 e= [0.00890528] max|de|= -0.000146 lindep= 0.995 +root 0 converged |r|= 0.00174 e= 0.008888954564890965 max|de|= -1.63e-05 +converged 15 4 |r|= 0.00174 e= [0.00888895] max|de|= -1.63e-05 + wavefunction is stable in the internal stability analysis + +******** ******** +CC2 = 0 +CCSD nocc = (6, 6), nmo = (116, 116) +frozen orbitals 2 +max_cycle = 50 +direct = 0 +conv_tol = 1e-07 +conv_tol_normt = 1e-06 +diis_space = 6 +diis_start_cycle = 0 +diis_start_energy_diff = 1e+09 +max_memory 4000 MB (current use 308 MB) +E1 = -170.23468433522885 Ecoul = 58.7167665599727 +Init t2, MP2 energy = -0.334197388128357 + CPU time for init mp2 0.01 sec, wall time 0.01 sec +Init E_corr(CCSD) = -0.33419738812867 + CPU time for vvvv [0:11] 0.05 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.18 sec, wall time 0.01 sec + CPU time for vvvv [44:55] 0.25 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [66:77] 0.32 sec, wall time 0.02 sec + CPU time for vvvv [77:88] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [88:99] 0.44 sec, wall time 0.03 sec + CPU time for vvvv [99:110] 0.48 sec, wall time 0.03 sec + CPU time for vvvv [0:11] 0.08 sec, wall time 0.00 sec + CPU time for vvvv [11:22] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [44:55] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.28 sec, wall time 0.02 sec + CPU time for vvvv [66:77] 0.33 sec, wall time 0.02 sec + CPU time for vvvv [77:88] 0.38 sec, wall time 0.02 sec + CPU time for vvvv [88:99] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [99:110] 0.45 sec, wall time 0.03 sec + CPU time for vvvv [0:11] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.23 sec, wall time 0.01 sec + CPU time for vvvv [44:55] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [66:77] 0.38 sec, wall time 0.02 sec + CPU time for vvvv [77:88] 0.47 sec, wall time 0.03 sec + CPU time for vvvv [88:99] 0.51 sec, wall time 0.03 sec + CPU time for vvvv [99:110] 0.54 sec, wall time 0.04 sec + CPU time for update t1 t2 16.65 sec, wall time 1.54 sec +DIIS for step 0 +cycle = 1 E_corr(CCSD) = -0.347769726796136 dE = -0.0135723387 norm(t1,t2) = 0.062954 + CPU time for CCSD iter 16.95 sec, wall time 1.56 sec + CPU time for vvvv [0:11] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [11:22] 0.12 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.18 sec, wall time 0.01 sec + CPU time for vvvv [44:55] 0.24 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [66:77] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [77:88] 0.37 sec, wall time 0.02 sec + CPU time for vvvv [88:99] 0.47 sec, wall time 0.03 sec + CPU time for vvvv [99:110] 0.54 sec, wall time 0.03 sec + CPU time for vvvv [0:11] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.18 sec, wall time 0.01 sec + CPU time for vvvv [44:55] 0.24 sec, wall time 0.01 sec + CPU time for vvvv [55:66] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [66:77] 0.31 sec, wall time 0.02 sec + CPU time for vvvv [77:88] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [88:99] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [99:110] 2.71 sec, wall time 0.18 sec + CPU time for vvvv [0:11] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [44:55] 0.28 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.33 sec, wall time 0.02 sec + CPU time for vvvv [66:77] 0.37 sec, wall time 0.02 sec + CPU time for vvvv [77:88] 0.50 sec, wall time 0.03 sec + CPU time for vvvv [88:99] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.57 sec, wall time 0.03 sec + CPU time for update t1 t2 20.76 sec, wall time 1.80 sec +diis-c [-4.45843482e-04 1.00000000e+00] +DIIS for step 1 +cycle = 2 E_corr(CCSD) = -0.35610912658443 dE = -0.00833939979 norm(t1,t2) = 0.021115 + CPU time for CCSD iter 21.07 sec, wall time 1.82 sec + CPU time for vvvv [0:11] 0.05 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.45 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.49 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.65 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.66 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.76 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.19 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.45 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.49 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.67 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.77 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.19 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [33:44] 0.33 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.39 sec, wall time 0.03 sec + CPU time for vvvv [55:66] 0.48 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 2.33 sec, wall time 0.15 sec + CPU time for vvvv [77:88] 1.07 sec, wall time 0.07 sec + CPU time for vvvv [88:99] 0.66 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.55 sec, wall time 0.03 sec + CPU time for update t1 t2 24.35 sec, wall time 2.08 sec +diis-c [-6.01042660e-05 -4.57096166e-01 1.45709617e+00] +DIIS for step 2 +cycle = 3 E_corr(CCSD) = -0.358108776427597 dE = -0.00199964984 norm(t1,t2) = 0.00990277 + CPU time for CCSD iter 24.70 sec, wall time 2.10 sec + CPU time for vvvv [0:11] 0.03 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.15 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.18 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.40 sec, wall time 0.03 sec + CPU time for vvvv [55:66] 0.43 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.49 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.60 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.65 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.71 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.23 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [44:55] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [55:66] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.50 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.59 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.66 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.73 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.22 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.22 sec, wall time 0.02 sec + CPU time for vvvv [33:44] 0.33 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.45 sec, wall time 0.03 sec + CPU time for vvvv [55:66] 0.54 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.61 sec, wall time 0.04 sec + CPU time for vvvv [77:88] 0.73 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.73 sec, wall time 0.05 sec + CPU time for vvvv [99:110] 0.90 sec, wall time 0.06 sec + CPU time for update t1 t2 22.36 sec, wall time 1.95 sec +diis-c [-3.94676792e-06 -1.42633382e-01 3.15157760e-02 1.11111761e+00] +DIIS for step 3 +cycle = 4 E_corr(CCSD) = -0.358996500857684 dE = -0.00088772443 norm(t1,t2) = 0.00316452 + CPU time for CCSD iter 22.69 sec, wall time 1.97 sec + CPU time for vvvv [0:11] 0.03 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.27 sec, wall time 0.02 sec + CPU time for vvvv [33:44] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.37 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.48 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.49 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.55 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.64 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.74 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.18 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.44 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.48 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.54 sec, wall time 0.03 sec + CPU time for vvvv [88:99] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.71 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.06 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.24 sec, wall time 0.02 sec + CPU time for vvvv [33:44] 0.36 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.44 sec, wall time 0.03 sec + CPU time for vvvv [55:66] 0.50 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.63 sec, wall time 0.04 sec + CPU time for vvvv [77:88] 0.76 sec, wall time 0.05 sec + CPU time for vvvv [88:99] 0.81 sec, wall time 0.05 sec + CPU time for vvvv [99:110] 0.95 sec, wall time 0.06 sec + CPU time for update t1 t2 22.71 sec, wall time 1.94 sec +diis-c [-1.42301586e-07 8.96347396e-02 -1.08813306e-01 -4.91149447e-01 + 1.51032801e+00] +DIIS for step 4 +cycle = 5 E_corr(CCSD) = -0.358864417697916 dE = 0.00013208316 norm(t1,t2) = 0.000832587 + CPU time for CCSD iter 23.08 sec, wall time 1.97 sec + CPU time for vvvv [0:11] 0.03 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.56 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.61 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.65 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.71 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.22 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.43 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.50 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.66 sec, wall time 0.04 sec + CPU time for vvvv [0:11] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.18 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [33:44] 0.33 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [55:66] 0.55 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.63 sec, wall time 0.04 sec + CPU time for vvvv [77:88] 0.66 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.79 sec, wall time 0.05 sec + CPU time for vvvv [99:110] 0.86 sec, wall time 0.06 sec + CPU time for update t1 t2 22.57 sec, wall time 1.97 sec +diis-c [-1.19024723e-08 1.06809304e-03 4.25228459e-03 -1.87026736e-02 + -5.71838267e-02 1.07056612e+00] +DIIS for step 5 +cycle = 6 E_corr(CCSD) = -0.358857625299209 dE = 6.79239871e-06 norm(t1,t2) = 0.000126715 + CPU time for CCSD iter 22.97 sec, wall time 2.00 sec + CPU time for vvvv [0:11] 0.03 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.46 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.61 sec, wall time 0.04 sec + CPU time for vvvv [77:88] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.68 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.84 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.12 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.22 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.32 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.40 sec, wall time 0.03 sec + CPU time for vvvv [55:66] 0.45 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.57 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.56 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.72 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.73 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.18 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [33:44] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.47 sec, wall time 0.03 sec + CPU time for vvvv [55:66] 0.53 sec, wall time 0.04 sec + CPU time for vvvv [66:77] 0.66 sec, wall time 0.04 sec + CPU time for vvvv [77:88] 0.76 sec, wall time 0.05 sec + CPU time for vvvv [88:99] 0.91 sec, wall time 0.06 sec + CPU time for vvvv [99:110] 0.98 sec, wall time 0.06 sec + CPU time for update t1 t2 24.73 sec, wall time 2.11 sec +diis-c [-4.50091247e-10 -7.87270926e-03 9.70716480e-03 4.20568778e-02 + -1.27372542e-01 -5.63347052e-02 1.13981591e+00] +DIIS for step 6 +cycle = 7 E_corr(CCSD) = -0.358862689346853 dE = -5.06404764e-06 norm(t1,t2) = 3.73325e-05 + CPU time for CCSD iter 25.28 sec, wall time 2.15 sec + CPU time for vvvv [0:11] 0.03 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.27 sec, wall time 0.02 sec + CPU time for vvvv [33:44] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.47 sec, wall time 0.03 sec + CPU time for vvvv [55:66] 0.54 sec, wall time 0.04 sec + CPU time for vvvv [66:77] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [77:88] 0.61 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.70 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.78 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.25 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.40 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.54 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.63 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.67 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.77 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [33:44] 0.37 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.44 sec, wall time 0.03 sec + CPU time for vvvv [55:66] 0.59 sec, wall time 0.04 sec + CPU time for vvvv [66:77] 0.66 sec, wall time 0.04 sec + CPU time for vvvv [77:88] 0.72 sec, wall time 0.05 sec + CPU time for vvvv [88:99] 0.87 sec, wall time 0.05 sec + CPU time for vvvv [99:110] 0.96 sec, wall time 0.06 sec + CPU time for update t1 t2 24.45 sec, wall time 2.09 sec +diis-c [-3.62465791e-11 1.05424668e+00 -8.82285710e-05 -1.95494988e-04 + 4.21368159e-03 -3.96399307e-02 -1.85367086e-02] +DIIS for step 7 +cycle = 8 E_corr(CCSD) = -0.358862972722 dE = -2.83375147e-07 norm(t1,t2) = 7.31858e-06 + CPU time for CCSD iter 24.87 sec, wall time 2.12 sec + CPU time for vvvv [0:11] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.15 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.37 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.47 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.50 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 1.31 sec, wall time 0.08 sec + CPU time for vvvv [88:99] 0.95 sec, wall time 0.06 sec + CPU time for vvvv [99:110] 0.72 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.10 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.24 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.46 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.50 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.64 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.74 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.22 sec, wall time 0.02 sec + CPU time for vvvv [33:44] 0.33 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.46 sec, wall time 0.03 sec + CPU time for vvvv [55:66] 0.53 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.63 sec, wall time 0.04 sec + CPU time for vvvv [77:88] 0.73 sec, wall time 0.05 sec + CPU time for vvvv [88:99] 0.82 sec, wall time 0.05 sec + CPU time for vvvv [99:110] 0.96 sec, wall time 0.06 sec + CPU time for update t1 t2 24.33 sec, wall time 2.09 sec +diis-c [-3.43549582e-12 -1.27872249e-01 1.14846217e+00 -9.36083890e-05 + 5.26125335e-04 4.22147211e-03 -2.52439104e-02] +DIIS for step 8 +cycle = 9 E_corr(CCSD) = -0.358862824660213 dE = 1.48061787e-07 norm(t1,t2) = 2.16151e-06 + CPU time for CCSD iter 24.73 sec, wall time 2.12 sec + CPU time for vvvv [0:11] 0.03 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.46 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.49 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.63 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.73 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.06 sec, wall time 0.00 sec + CPU time for vvvv [11:22] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.22 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.28 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.41 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.53 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.59 sec, wall time 0.04 sec + CPU time for vvvv [77:88] 0.59 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.71 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.78 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [33:44] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.47 sec, wall time 0.03 sec + CPU time for vvvv [55:66] 0.51 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.64 sec, wall time 0.04 sec + CPU time for vvvv [77:88] 0.79 sec, wall time 0.05 sec + CPU time for vvvv [88:99] 0.82 sec, wall time 0.05 sec + CPU time for vvvv [99:110] 0.94 sec, wall time 0.06 sec + CPU time for update t1 t2 23.97 sec, wall time 2.06 sec +diis-c [-1.61923949e-13 -9.24096133e-02 -4.72925486e-02 1.13319849e+00 + -3.07637198e-04 2.67451368e-03 4.13679383e-03] +DIIS for step 9 +cycle = 10 E_corr(CCSD) = -0.358862815684656 dE = 8.97555719e-09 norm(t1,t2) = 6.61544e-07 + CPU time for CCSD iter 24.35 sec, wall time 2.09 sec + CPU time for CCSD 230.69 sec, wall time 19.91 sec +UCCSD converged +E(UCCSD) = -78.42528618198271 E_corr = -0.358862815684656 + CPU time for transpose 0:110 0.31 sec, wall time 0.07 sec + CPU time for transpose 0:110 0.30 sec, wall time 0.07 sec + CPU time for transpose 0:110 0.33 sec, wall time 0.07 sec + CPU time for transpose 0:110 0.32 sec, wall time 0.07 sec + CPU time for UCCSD(T) sort_eri 1.27 sec, wall time 0.28 sec +max_memory 2560 MB (1439 MB in use) + CPU time for contract 0:110,0:110 45.67 sec, wall time 2.89 sec + CPU time for contract_aaa 45.67 sec, wall time 2.89 sec +max_memory 2560 MB (1439 MB in use) + CPU time for contract 0:110,0:110 45.52 sec, wall time 2.90 sec + CPU time for contract_bbb 45.52 sec, wall time 2.90 sec + CPU time for contract 0:110,0:110 130.80 sec, wall time 8.30 sec + CPU time for contract_baa 130.80 sec, wall time 8.31 sec + CPU time for contract 0:110,0:110 130.87 sec, wall time 8.30 sec + CPU time for contract_abb 130.88 sec, wall time 8.30 sec + CPU time for UCCSD(T) 354.14 sec, wall time 22.67 sec +UCCSD(T) correction = -0.0148175507069269 +#INFO: **** input file is /home/yrose/ethylene_xyz_tol.py **** +import sys +path = r'\\wsl.localhost\\Ubuntu\\home\\yrose\\pyscf_def2-TZVPP_UHF-CCSDpT.txt' +sys.stdout = open(path, 'w') + +import pyscf, numpy as np +from pyscf import gto, scf, ao2mo, fci, ci, cc +from pyscf.lib import logger + +# Z-matrix for ethylene, C2H4 +# units in Ang, dihedral angle in degrees + +def stable_opt_internal(mf): + log = logger.new_logger(mf) + mo1, _, stable, _ = mf.stability(return_status=True) + cyc = 0 + while (not stable and cyc < 10): + log.note('Try to optimize orbitals until stable, attempt %d' % cyc) + dm1 = mf.make_rdm1(mo1, mf.mo_occ) + mf = mf.run(dm1) + mo1, _, stable, _ = mf.stability(return_status=True) + cyc += 1 + if not stable: + log.note('Stability optimization failed after %d attempts' % cyc) + return mf + +# Z-matrix format +#C2H4 = ''' +#H +#C 1 1.082 +#H 2 1.082 1 117.2 +#C 2 1.329 3 117.2 1 120 +#H 4 1.082 2 117.2 1 120 +#H 4 1.082 2 117.2 1 0''' + +# XYZ coordinates, from: https://github.com/HPQC-LABS/goDatabase/blob/master/benchmark_sets/GW100.txt +# check lines 771 - 777 for ethylene +C2H4 = ''' +C 0.0000 0.0000 0.0000 +C 0.0000 0.0000 1.3290 +H 0.9235 0.0000 -0.5637 +H -0.9235 0.0000 -0.5637 +H 0.9235 0.0000 1.8927 +H -0.9235 0.0000 1.8927''' + +# energy calculation, neutral +eth_mol = pyscf.M(atom = C2H4, basis = 'def2-TZVPP', verbose=9, spin=0, charge=0); +eth_mhf = eth_mol.UHF().set(conv_tol=1e-10,max_cycle=999,direct_scf_tol=1e-14) +eth_mhf = scf.UHF(eth_mol).run(); +eth_mhf = stable_opt_internal(eth_mhf); +eth_mcc = cc.UCCSD(eth_mhf).set(conv_tol=1e-7, frozen=2); +eth_tup = eth_mcc.kernel(); +eth_et = eth_mcc.ccsd_t(); +eth_E = eth_mcc.e_tot + eth_et; + +# energy calculation, ionised +cat_mol = pyscf.M(atom = C2H4, basis = 'def2-TZVPP', verbose=9, spin=1, charge=1); +cat_mhf = cat_mol.UHF().set(conv_tol=1e-10,max_cycle=999,direct_scf_tol=1e-14) +cat_mhf = scf.UHF(cat_mol).run(); +cat_mhf = stable_opt_internal(cat_mhf); +cat_mcc = cc.UCCSD(cat_mhf).set(conv_tol=1e-7, frozen=2); +cat_tup = cat_mcc.kernel(); +cat_et = cat_mcc.ccsd_t(); +cat_E = cat_mcc.e_tot + cat_et; + +E_diff = cat_E - eth_E; + +#neutral UCCSD(T) print out +#print("Neutral mol UCCSD energy (Hartrees) =", eth_mcc.e_tot) +print("Neutral Harding UCCSD(T): ", -78.44008 , "(hartrees)" ) +print("Neutral HPQC UCCSD(T): " , eth_E , "(hartrees)") + +#cation UCCSD(T) print out +#print("Cation mol UCCSD energy (Hartrees) =", cat_mcc.e_tot) +print("Cation Harding UCCSD(T): ", -78.0409 , "(hartrees)") +print("Cation HPQC UCCSD(T): ", cat_E , "(hartrees)") + +print("Ionization Harding: ", 10.666 , "(eV)") +print("Ionization HPQC: " , 27.21138624598*E_diff, "(eV)") +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='rose-laptop', release='5.15.90.1-microsoft-standard-WSL2', version='#1 SMP Fri Jan 27 02:56:13 UTC 2023', machine='x86_64') Threads 16 +Python 3.10.6 (main, Mar 10 2023, 10:55:28) [GCC 11.3.0] +numpy 1.24.2 scipy 1.10.1 +Date: Mon Apr 24 22:52:29 2023 +PySCF version 2.2.0 +PySCF path /home/yrose/virtualenv_chemistry3.6/lib/python3.10/site-packages/pyscf + +[ENV] PYSCF_INC_DIR :/home/yrose/libcint +[CONFIG] DEBUG = False +[CONFIG] MAX_MEMORY = 4000 +[CONFIG] TMPDIR = . +[CONFIG] UNIT = angstrom +[CONFIG] VERBOSE = 3 +[CONFIG] conf_file = None +[INPUT] verbose = 9 +[INPUT] max_memory = 4000 +[INPUT] num. atoms = 6 +[INPUT] num. electrons = 15 +[INPUT] charge = 1 +[INPUT] spin (= nelec alpha-beta = 2S) = 1 +[INPUT] symmetry False subgroup None +[INPUT] Mole.unit = angstrom +[INPUT] Symbol X Y Z unit X Y Z unit Magmom +[INPUT] 1 C 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] 2 C 0.000000000000 0.000000000000 1.329000000000 AA 0.000000000000 0.000000000000 2.511446019547 Bohr 0.0 +[INPUT] 3 H 0.923500000000 0.000000000000 -0.563700000000 AA 1.745162076036 0.000000000000 -1.065238616417 Bohr 0.0 +[INPUT] 4 H -0.923500000000 0.000000000000 -0.563700000000 AA -1.745162076036 0.000000000000 -1.065238616417 Bohr 0.0 +[INPUT] 5 H 0.923500000000 0.000000000000 1.892700000000 AA 1.745162076036 0.000000000000 3.576684635964 Bohr 0.0 +[INPUT] 6 H -0.923500000000 0.000000000000 1.892700000000 AA -1.745162076036 0.000000000000 3.576684635964 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] H +[INPUT] 0 0 [3 /1 ] 34.061341 0.0060251978 + 5.1235746 0.045021094 + 1.1646626 0.20189726 +[INPUT] 0 0 [1 /1 ] 0.32723041 1 +[INPUT] 0 0 [1 /1 ] 0.10307241 1 +[INPUT] 1 0 [1 /1 ] 1.407 1 +[INPUT] 1 0 [1 /1 ] 0.388 1 +[INPUT] 2 0 [1 /1 ] 1.057 1 +[INPUT] C +[INPUT] 0 0 [6 /1 ] 13575.349682 0.00022245814352 + 2035.233368 0.0017232738252 + 463.22562359 0.0089255715314 + 131.20019598 0.035727984502 + 42.853015891 0.11076259931 + 15.584185766 0.24295627626 +[INPUT] 0 0 [2 /1 ] 6.2067138508 0.41440263448 + 2.5764896527 0.23744968655 +[INPUT] 0 0 [1 /1 ] 0.57696339419 1 +[INPUT] 0 0 [1 /1 ] 0.22972831358 1 +[INPUT] 0 0 [1 /1 ] 0.095164440028 1 +[INPUT] 1 0 [4 /1 ] 34.697232244 0.0053333657805 + 7.9582622826 0.035864109092 + 2.3780826883 0.14215873329 + 0.81433208183 0.34270471845 +[INPUT] 1 0 [1 /1 ] 0.28887547253 1 +[INPUT] 1 0 [1 /1 ] 0.10056823671 1 +[INPUT] 2 0 [1 /1 ] 1.097 1 +[INPUT] 2 0 [1 /1 ] 0.318 1 +[INPUT] 3 0 [1 /1 ] 0.761 1 + +nuclear repulsion = 33.4514944089581 +number of shells = 46 +number of NR pGTOs = 156 +number of NR cGTOs = 118 +basis = def2-TZVPP +ecp = {} +bas 0, expnt(s) = [13575.349682 2035.233368 463.22562359 131.20019598 + 42.85301589 15.58418577] +bas 1, expnt(s) = [6.20671385 2.57648965] +bas 2, expnt(s) = [0.57696339] +bas 3, expnt(s) = [0.22972831] +bas 4, expnt(s) = [0.09516444] +bas 5, expnt(s) = [34.69723224 7.95826228 2.37808269 0.81433208] +bas 6, expnt(s) = [0.28887547] +bas 7, expnt(s) = [0.10056824] +bas 8, expnt(s) = [1.097] +bas 9, expnt(s) = [0.318] +bas 10, expnt(s) = [0.761] +bas 11, expnt(s) = [13575.349682 2035.233368 463.22562359 131.20019598 + 42.85301589 15.58418577] +bas 12, expnt(s) = [6.20671385 2.57648965] +bas 13, expnt(s) = [0.57696339] +bas 14, expnt(s) = [0.22972831] +bas 15, expnt(s) = [0.09516444] +bas 16, expnt(s) = [34.69723224 7.95826228 2.37808269 0.81433208] +bas 17, expnt(s) = [0.28887547] +bas 18, expnt(s) = [0.10056824] +bas 19, expnt(s) = [1.097] +bas 20, expnt(s) = [0.318] +bas 21, expnt(s) = [0.761] +bas 22, expnt(s) = [34.061341 5.1235746 1.1646626] +bas 23, expnt(s) = [0.32723041] +bas 24, expnt(s) = [0.10307241] +bas 25, expnt(s) = [1.407] +bas 26, expnt(s) = [0.388] +bas 27, expnt(s) = [1.057] +bas 28, expnt(s) = [34.061341 5.1235746 1.1646626] +bas 29, expnt(s) = [0.32723041] +bas 30, expnt(s) = [0.10307241] +bas 31, expnt(s) = [1.407] +bas 32, expnt(s) = [0.388] +bas 33, expnt(s) = [1.057] +bas 34, expnt(s) = [34.061341 5.1235746 1.1646626] +bas 35, expnt(s) = [0.32723041] +bas 36, expnt(s) = [0.10307241] +bas 37, expnt(s) = [1.407] +bas 38, expnt(s) = [0.388] +bas 39, expnt(s) = [1.057] +bas 40, expnt(s) = [34.061341 5.1235746 1.1646626] +bas 41, expnt(s) = [0.32723041] +bas 42, expnt(s) = [0.10307241] +bas 43, expnt(s) = [1.407] +bas 44, expnt(s) = [0.388] +bas 45, expnt(s) = [1.057] +CPU time: 775.31 +arg.atm = [[ 6 20 1 23 0 0] + [ 6 24 1 27 0 0] + [ 1 28 1 31 0 0] + [ 1 32 1 35 0 0] + [ 1 36 1 39 0 0] + [ 1 40 1 43 0 0]] +arg.bas = [[ 0 0 6 1 0 60 66 0] + [ 0 0 2 1 0 72 74 0] + [ 0 0 1 1 0 76 77 0] + [ 0 0 1 1 0 78 79 0] + [ 0 0 1 1 0 80 81 0] + [ 0 1 4 1 0 82 86 0] + [ 0 1 1 1 0 90 91 0] + [ 0 1 1 1 0 92 93 0] + [ 0 2 1 1 0 94 95 0] + [ 0 2 1 1 0 96 97 0] + [ 0 3 1 1 0 98 99 0] + [ 1 0 6 1 0 60 66 0] + [ 1 0 2 1 0 72 74 0] + [ 1 0 1 1 0 76 77 0] + [ 1 0 1 1 0 78 79 0] + [ 1 0 1 1 0 80 81 0] + [ 1 1 4 1 0 82 86 0] + [ 1 1 1 1 0 90 91 0] + [ 1 1 1 1 0 92 93 0] + [ 1 2 1 1 0 94 95 0] + [ 1 2 1 1 0 96 97 0] + [ 1 3 1 1 0 98 99 0] + [ 2 0 3 1 0 44 47 0] + [ 2 0 1 1 0 50 51 0] + [ 2 0 1 1 0 52 53 0] + [ 2 1 1 1 0 54 55 0] + [ 2 1 1 1 0 56 57 0] + [ 2 2 1 1 0 58 59 0] + [ 3 0 3 1 0 44 47 0] + [ 3 0 1 1 0 50 51 0] + [ 3 0 1 1 0 52 53 0] + [ 3 1 1 1 0 54 55 0] + [ 3 1 1 1 0 56 57 0] + [ 3 2 1 1 0 58 59 0] + [ 4 0 3 1 0 44 47 0] + [ 4 0 1 1 0 50 51 0] + [ 4 0 1 1 0 52 53 0] + [ 4 1 1 1 0 54 55 0] + [ 4 1 1 1 0 56 57 0] + [ 4 2 1 1 0 58 59 0] + [ 5 0 3 1 0 44 47 0] + [ 5 0 1 1 0 50 51 0] + [ 5 0 1 1 0 52 53 0] + [ 5 1 1 1 0 54 55 0] + [ 5 1 1 1 0 56 57 0] + [ 5 2 1 1 0 58 59 0]] +arg.env = [ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 2.51144602e+00 0.00000000e+00 + 1.74516208e+00 0.00000000e+00 -1.06523862e+00 0.00000000e+00 + -1.74516208e+00 0.00000000e+00 -1.06523862e+00 0.00000000e+00 + 1.74516208e+00 0.00000000e+00 3.57668464e+00 0.00000000e+00 + -1.74516208e+00 0.00000000e+00 3.57668464e+00 0.00000000e+00 + 3.40613410e+01 5.12357460e+00 1.16466260e+00 9.06184461e-01 + 1.63547849e+00 2.41451283e+00 3.27230410e-01 1.09308835e+00 + 1.03072410e-01 4.59591351e-01 1.40700000e+00 4.47045795e+00 + 3.88000000e-01 8.93354953e-01 1.05700000e+00 2.87515071e+00 + 1.35753497e+04 2.03523337e+03 4.63225624e+02 1.31200196e+02 + 4.28530159e+01 1.55841858e+01 1.92697864e+00 3.59650174e+00 + 6.13826718e+00 9.53948002e+00 1.27774593e+01 1.31252182e+01 + 6.20671385e+00 2.57648965e+00 6.51679555e+00 1.93111527e+00 + 5.76963394e-01 1.67253887e+00 2.29728314e-01 8.38351060e-01 + 9.51644400e-02 4.32883514e-01 3.46972322e+01 7.95826228e+00 + 2.37808269e+00 8.14332082e-01 2.78276332e+00 2.97022408e+00 + 2.60113919e+00 1.64258697e+00 2.88875473e-01 6.17835315e-01 + 1.00568237e-01 1.65219170e-01 1.09700000e+00 3.06825171e+00 + 3.18000000e-01 3.51379844e-01 7.61000000e-01 1.06690522e+00] +ecpbas = [] + + +******** ******** +method = UHF +initial guess = minao +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF max_cycles = 50 +direct_scf = True +direct_scf_tol = 1e-13 +chkfile to save SCF result = /home/yrose/tmp3_j1yi3q +max_memory 4000 MB (current use 481 MB) +number electrons alpha = 8 beta = 7 +Set gradient conv threshold to 3.16228e-05 +Nelec from initial guess = (7.999604103951314, 7.999604103951314) +E1 = -169.1461473556366 Ecoul = 57.52469795673001 +init E= -78.1699549899485 +cond(S) = 39538.59035298301 + CPU time for initialize scf 2.62 sec, wall time 0.18 sec + alpha nocc = 8 HOMO = -0.28818844520824 LUMO = 0.0413101126814781 + beta nocc = 7 HOMO = -0.38381021067101 LUMO = -0.28818844520824 + +WARN: system HOMO -0.28818844520824 >= system LUMO -0.28818844520824 + + alpha mo_energy = +[-11.32275368 -11.31809932 -1.40120017 -0.8859435 -0.59603205 + -0.4759107 -0.38381021 -0.28818845 0.04131011 0.13636042 + 0.16149806 0.16913114 0.23988041 0.28988623 0.30576177 + 0.31633401 0.31979252 0.37808332 0.41198873 0.44070818 + 0.52465736 0.55827271 0.56454082 0.60176357 0.64563156 + 0.67972249 0.76268156 0.80304065 0.83456666 0.92213004 + 1.02550303 1.04563293 1.04872369 1.13813965 1.1830952 + 1.19016194 1.19574456 1.30903256 1.34313553 1.39147896 + 1.39758553 1.4305545 1.4819498 1.50769393 1.58026674 + 1.62259146 1.6749001 1.69636148 1.73168405 1.79038665 + 1.85046583 1.86288375 2.1789849 2.2514719 2.25496646 + 2.34803493 2.66578303 2.71767404 2.87805475 2.90101146 + 2.95167856 2.97741927 2.99346946 2.99865192 3.02895105 + 3.03690009 3.08181399 3.10933005 3.14441066 3.28311858 + 3.36464352 3.38362249 3.43496618 3.45526884 3.46329909 + 3.56286756 3.56881538 3.64420119 3.70705443 3.72906502 + 3.86593345 3.93617107 3.94834857 3.9771381 3.97721346 + 4.01450298 4.08437222 4.15074186 4.18537596 4.19068971 + 4.26575463 4.2807299 4.31853814 4.41833325 4.44396489 + 4.51390492 4.59908173 4.6041214 4.75847606 4.77839426 + 4.8179551 4.89947055 4.91018214 5.1646657 5.2869262 + 5.29127463 5.29450215 5.38153708 5.46215443 5.53888339 + 5.65123161 5.7104826 5.74808736 6.1066832 6.2204543 + 6.76513317 24.04731688 24.68317419] + beta mo_energy = +[-11.32275368 -11.31809932 -1.40120017 -0.8859435 -0.59603205 + -0.4759107 -0.38381021 -0.28818845 0.04131011 0.13636042 + 0.16149806 0.16913114 0.23988041 0.28988623 0.30576177 + 0.31633401 0.31979252 0.37808332 0.41198873 0.44070818 + 0.52465736 0.55827271 0.56454082 0.60176357 0.64563156 + 0.67972249 0.76268156 0.80304065 0.83456666 0.92213004 + 1.02550303 1.04563293 1.04872369 1.13813965 1.1830952 + 1.19016194 1.19574456 1.30903256 1.34313553 1.39147896 + 1.39758553 1.4305545 1.4819498 1.50769393 1.58026674 + 1.62259146 1.6749001 1.69636148 1.73168405 1.79038665 + 1.85046583 1.86288375 2.1789849 2.2514719 2.25496646 + 2.34803493 2.66578303 2.71767404 2.87805475 2.90101146 + 2.95167856 2.97741927 2.99346946 2.99865192 3.02895105 + 3.03690009 3.08181399 3.10933005 3.14441066 3.28311858 + 3.36464352 3.38362249 3.43496618 3.45526884 3.46329909 + 3.56286756 3.56881538 3.64420119 3.70705443 3.72906502 + 3.86593345 3.93617107 3.94834857 3.9771381 3.97721346 + 4.01450298 4.08437222 4.15074186 4.18537596 4.19068971 + 4.26575463 4.2807299 4.31853814 4.41833325 4.44396489 + 4.51390492 4.59908173 4.6041214 4.75847606 4.77839426 + 4.8179551 4.89947055 4.91018214 5.1646657 5.2869262 + 5.29127463 5.29450215 5.38153708 5.46215443 5.53888339 + 5.65123161 5.7104826 5.74808736 6.1066832 6.2204543 + 6.76513317 24.04731688 24.68317419] +multiplicity = 0.75 2S+1 = 2 +E1 = -163.19906880389593 Ecoul = 52.09243106190698 +cycle= 1 E= -77.6551433330308 delta_E= 0.515 |g|= 0.336 |ddm|= 1.08 + CPU time for cycle= 1 0.42 sec, wall time 0.04 sec +diis-norm(errvec)=0.475506 +diis-c [-0.22610626 1. ] + alpha nocc = 8 HOMO = -0.845672195635492 LUMO = -0.256676262045101 + beta nocc = 7 HOMO = -0.864030868784352 LUMO = -0.390858719299171 + alpha mo_energy = +[-11.78906501 -11.78734195 -1.52316766 -1.18858798 -1.04128203 + -1.00298062 -0.87287544 -0.8456722 -0.25667626 -0.07362215 + -0.05010552 -0.03425948 0.02798874 0.03973572 0.04791549 + 0.05984465 0.09259072 0.11351467 0.15824388 0.19255927 + 0.28670462 0.31372351 0.32045145 0.32544006 0.36410583 + 0.39535379 0.50585526 0.50940017 0.51171202 0.6300491 + 0.70999304 0.76545626 0.78986322 0.85986541 0.8884431 + 0.89698986 0.90836854 1.01208328 1.04327295 1.08445348 + 1.08924065 1.16855659 1.20580741 1.23624384 1.27575459 + 1.28675934 1.34412152 1.4155873 1.44466978 1.45670857 + 1.48174724 1.57364213 1.83440925 1.87394636 1.92529134 + 2.04755321 2.27510247 2.4222533 2.52887792 2.60737361 + 2.6120474 2.6421151 2.64693489 2.66076517 2.66304993 + 2.70109342 2.74082394 2.74915478 2.79323028 2.96771243 + 3.00807151 3.07488514 3.09063036 3.11616964 3.12299807 + 3.21011798 3.28401557 3.32205052 3.37345334 3.42759204 + 3.55384384 3.63988146 3.64589329 3.68420015 3.69179268 + 3.70096289 3.79554312 3.87524701 3.88223047 3.89944165 + 3.96815277 3.98654176 4.02313633 4.1343596 4.17050446 + 4.21355022 4.23392968 4.25804164 4.41177642 4.44419795 + 4.51964125 4.60391673 4.61133817 4.83318969 4.95597678 + 4.9784419 4.98746361 5.07061624 5.13326007 5.23010714 + 5.33095776 5.40025416 5.43989875 5.78689828 5.89618977 + 6.44070387 23.58215502 24.2174114 ] + beta mo_energy = +[-11.78066855 -11.77931304 -1.45155686 -1.16177853 -1.0271082 + -0.98752736 -0.86403087 -0.39085872 -0.14581758 -0.06819728 + -0.04592254 -0.02693261 0.04150524 0.06207604 0.06331766 + 0.08269783 0.09535542 0.11947513 0.18983099 0.2073966 + 0.29030378 0.33886743 0.34007219 0.35468104 0.36770883 + 0.40079468 0.51640854 0.52542496 0.54058845 0.64295802 + 0.73451084 0.77044888 0.79138904 0.87381408 0.89991161 + 0.91172125 0.92177729 1.01976572 1.0570073 1.09613686 + 1.09894996 1.17012098 1.21255993 1.24126788 1.29056645 + 1.33340917 1.3475619 1.42310718 1.4497236 1.46361222 + 1.5181349 1.57847001 1.84392904 1.90187419 1.9317506 + 2.05781942 2.3076334 2.42863994 2.54671827 2.61283713 + 2.63219656 2.65196348 2.66731745 2.66742274 2.68413492 + 2.70691102 2.75661821 2.76167943 2.8116195 2.97164519 + 3.02403501 3.07779571 3.10499629 3.12962523 3.13464149 + 3.22525562 3.28699439 3.32933516 3.3853174 3.43054324 + 3.56161258 3.64608437 3.6486439 3.68725844 3.69575475 + 3.70787691 3.79994413 3.87761536 3.88716262 3.90187331 + 3.97474197 3.98826486 4.02817879 4.13621808 4.17149009 + 4.21861362 4.24770301 4.26322608 4.42211931 4.45158336 + 4.52263571 4.60714233 4.61370403 4.84253427 4.96613075 + 4.98083161 4.9905049 5.07342179 5.14082131 5.2337969 + 5.33345718 5.40273394 5.44256991 5.79017613 5.89912619 + 6.44361318 23.58725171 24.22240797] +multiplicity = 0.75163602 2S+1 = 2.0016354 +E1 = -165.49679918699604 Ecoul = 54.31374208007257 +cycle= 2 E= -77.7315626979654 delta_E= -0.0764 |g|= 0.117 |ddm|= 0.303 + CPU time for cycle= 2 0.61 sec, wall time 0.04 sec +diis-norm(errvec)=0.165499 +diis-c [-0.01736513 0.17975263 0.82024737] + alpha nocc = 8 HOMO = -0.753512653212516 LUMO = -0.171472324758253 + beta nocc = 7 HOMO = -0.803913288783446 LUMO = -0.289623877123941 + alpha mo_energy = +[-1.15677842e+01 -1.15658920e+01 -1.40156665e+00 -1.11306868e+00 + -9.65534167e-01 -9.13182554e-01 -8.09956125e-01 -7.53512653e-01 + -1.71472325e-01 -4.83299054e-02 -1.82493603e-02 -1.28721468e-02 + 5.16524427e-02 6.28490114e-02 7.82987758e-02 8.07080510e-02 + 1.14432391e-01 1.45811412e-01 1.95871203e-01 2.18908433e-01 + 3.25664092e-01 3.64558640e-01 3.71375894e-01 3.72597427e-01 + 3.93042747e-01 4.60144339e-01 5.48061220e-01 5.49284802e-01 + 5.62420449e-01 6.75334708e-01 7.64562100e-01 8.02684780e-01 + 8.12807232e-01 8.94474413e-01 9.31780123e-01 9.38124175e-01 + 9.43282249e-01 1.05696939e+00 1.08539106e+00 1.14736199e+00 + 1.15304370e+00 1.19279365e+00 1.23252788e+00 1.26402135e+00 + 1.31638718e+00 1.39090790e+00 1.39320423e+00 1.46409186e+00 + 1.49870780e+00 1.54491512e+00 1.58113910e+00 1.60127798e+00 + 1.91839863e+00 1.96965002e+00 2.00619691e+00 2.09447798e+00 + 2.38857950e+00 2.47510941e+00 2.61810318e+00 2.65271233e+00 + 2.71079999e+00 2.72115711e+00 2.75170518e+00 2.75356877e+00 + 2.75487415e+00 2.75649164e+00 2.82573005e+00 2.84294330e+00 + 2.87753530e+00 3.04460533e+00 3.10210577e+00 3.14294652e+00 + 3.17024067e+00 3.19477368e+00 3.21019300e+00 3.30264717e+00 + 3.31955627e+00 3.39228402e+00 3.44315927e+00 3.49206883e+00 + 3.61197155e+00 3.68928904e+00 3.69556769e+00 3.72420370e+00 + 3.72718428e+00 3.75589893e+00 3.83194431e+00 3.90019532e+00 + 3.92378310e+00 3.95393570e+00 4.02156923e+00 4.02208019e+00 + 4.06150015e+00 4.17073147e+00 4.19574439e+00 4.25477964e+00 + 4.32612400e+00 4.36070669e+00 4.50142490e+00 4.52785288e+00 + 4.57743997e+00 4.65340206e+00 4.66634730e+00 4.90498799e+00 + 5.03270252e+00 5.04127149e+00 5.05212093e+00 5.14396688e+00 + 5.20210205e+00 5.29939629e+00 5.41927536e+00 5.47874706e+00 + 5.51657985e+00 5.86779058e+00 5.98571458e+00 6.53045620e+00 + 2.37885869e+01 2.44258859e+01] + beta mo_energy = +[-1.15584764e+01 -1.15569893e+01 -1.32629227e+00 -1.08755234e+00 + -9.53407233e-01 -8.98542099e-01 -8.03913289e-01 -2.89623877e-01 + -7.32500201e-02 -4.38325829e-02 -1.50953438e-02 -6.74007620e-03 + 5.30809562e-02 7.89378507e-02 9.06936641e-02 1.15565035e-01 + 1.28298232e-01 1.50139647e-01 2.28810518e-01 2.43837920e-01 + 3.29483734e-01 3.79445488e-01 3.93618388e-01 3.96233394e-01 + 4.09662472e-01 4.70206601e-01 5.53532043e-01 5.61753406e-01 + 5.97199111e-01 6.89100789e-01 7.89640575e-01 8.06291326e-01 + 8.13366293e-01 9.08347075e-01 9.48279498e-01 9.52516650e-01 + 9.56821316e-01 1.06457583e+00 1.10058225e+00 1.15389483e+00 + 1.16549982e+00 1.19379698e+00 1.23863388e+00 1.26827130e+00 + 1.33240627e+00 1.39442855e+00 1.44910665e+00 1.47276023e+00 + 1.50437179e+00 1.55237978e+00 1.60558144e+00 1.62349995e+00 + 1.92798351e+00 2.00138731e+00 2.01237644e+00 2.10593623e+00 + 2.42647674e+00 2.48026628e+00 2.63549416e+00 2.65735074e+00 + 2.71395946e+00 2.73911702e+00 2.75589048e+00 2.76083379e+00 + 2.78096161e+00 2.78415636e+00 2.83748631e+00 2.86577066e+00 + 2.89712555e+00 3.04783205e+00 3.11917271e+00 3.14503159e+00 + 3.18469546e+00 3.20871311e+00 3.22110020e+00 3.31997071e+00 + 3.32207193e+00 3.39934628e+00 3.45579492e+00 3.49467054e+00 + 3.62130915e+00 3.69166521e+00 3.70070713e+00 3.72740631e+00 + 3.73039710e+00 3.76319248e+00 3.83580148e+00 3.90181197e+00 + 3.92964731e+00 3.95507475e+00 4.02281591e+00 4.02979659e+00 + 4.06560835e+00 4.17256636e+00 4.19615193e+00 4.26069731e+00 + 4.34275928e+00 4.36641132e+00 4.50974615e+00 4.53882545e+00 + 4.58036892e+00 4.65656403e+00 4.66846171e+00 4.91545222e+00 + 5.04434262e+00 5.04478810e+00 5.05428926e+00 5.14679764e+00 + 5.21016436e+00 5.30314394e+00 5.42162350e+00 5.48120219e+00 + 5.51921155e+00 5.87082310e+00 5.98858037e+00 6.53329026e+00 + 2.37942833e+01 2.44314917e+01] +multiplicity = 0.7529136 2S+1 = 2.0029115 +E1 = -165.036758141408 Ecoul = 53.84748338174238 +cycle= 3 E= -77.7377803507075 delta_E= -0.00622 |g|= 0.022 |ddm|= 0.0856 + CPU time for cycle= 3 0.62 sec, wall time 0.04 sec +diis-norm(errvec)=0.0310615 +diis-c [-3.40393099e-04 -6.39856619e-02 -1.21825119e-01 1.18581078e+00] + alpha nocc = 8 HOMO = -0.755381295064672 LUMO = -0.167492256327269 + beta nocc = 7 HOMO = -0.80343892213414 LUMO = -0.285163316168559 + alpha mo_energy = +[-1.15753843e+01 -1.15735142e+01 -1.39964135e+00 -1.10737148e+00 + -9.62652074e-01 -9.13077061e-01 -8.07790236e-01 -7.55381295e-01 + -1.67492256e-01 -4.49611829e-02 -1.47814669e-02 -9.17896857e-03 + 5.31771230e-02 6.48018921e-02 8.09793331e-02 8.21042656e-02 + 1.18067863e-01 1.49214507e-01 1.97275895e-01 2.20923564e-01 + 3.28486806e-01 3.68802563e-01 3.74841054e-01 3.77079404e-01 + 3.94701188e-01 4.62964420e-01 5.53271375e-01 5.53841301e-01 + 5.65785737e-01 6.78541424e-01 7.67074153e-01 8.07074474e-01 + 8.18158488e-01 8.98866644e-01 9.35063159e-01 9.40861812e-01 + 9.47179470e-01 1.06013325e+00 1.08926896e+00 1.15150612e+00 + 1.15539790e+00 1.19764785e+00 1.23602161e+00 1.26814759e+00 + 1.31925009e+00 1.39335810e+00 1.39477332e+00 1.46842193e+00 + 1.50327077e+00 1.54630931e+00 1.58160335e+00 1.60464526e+00 + 1.92071962e+00 1.97046920e+00 2.00836120e+00 2.09730184e+00 + 2.38977909e+00 2.48353096e+00 2.62442593e+00 2.66069584e+00 + 2.71969085e+00 2.72507276e+00 2.75367998e+00 2.75462281e+00 + 2.75713104e+00 2.76321716e+00 2.83311748e+00 2.84481984e+00 + 2.88278944e+00 3.05279307e+00 3.10617997e+00 3.15032351e+00 + 3.17631655e+00 3.19958127e+00 3.21621388e+00 3.30666676e+00 + 3.32834068e+00 3.39838852e+00 3.44867193e+00 3.50005907e+00 + 3.61887765e+00 3.69745662e+00 3.70236966e+00 3.73233529e+00 + 3.73659437e+00 3.76254437e+00 3.84149437e+00 3.91032434e+00 + 3.93057736e+00 3.96381243e+00 4.02923617e+00 4.03175368e+00 + 4.06992665e+00 4.17898644e+00 4.20483393e+00 4.26223413e+00 + 4.32910476e+00 4.36392962e+00 4.50867869e+00 4.52969049e+00 + 4.58599583e+00 4.66190182e+00 4.67348813e+00 4.91167524e+00 + 5.03841870e+00 5.04964177e+00 5.05859678e+00 5.15107909e+00 + 5.20944954e+00 5.30774667e+00 5.42692423e+00 5.48630770e+00 + 5.52468357e+00 5.87561682e+00 5.99331254e+00 6.53678130e+00 + 2.37819921e+01 2.44192599e+01] + beta mo_energy = +[-1.15661856e+01 -1.15646978e+01 -1.32328837e+00 -1.08172709e+00 + -9.51404474e-01 -9.01034959e-01 -8.03438922e-01 -2.85163316e-01 + -6.86552993e-02 -4.05051621e-02 -1.19255486e-02 -2.95631100e-03 + 5.46329892e-02 8.13200088e-02 9.22469367e-02 1.18627180e-01 + 1.29784317e-01 1.52726750e-01 2.30514557e-01 2.46283666e-01 + 3.31737877e-01 3.83964585e-01 3.98035207e-01 3.99107881e-01 + 4.14149348e-01 4.72850392e-01 5.57495527e-01 5.66741120e-01 + 6.01731469e-01 6.92500465e-01 7.92410536e-01 8.10136503e-01 + 8.17970994e-01 9.12379097e-01 9.52044876e-01 9.55359486e-01 + 9.60719764e-01 1.06782723e+00 1.10461766e+00 1.15793207e+00 + 1.16764262e+00 1.19825253e+00 1.24201111e+00 1.27204825e+00 + 1.33600410e+00 1.39792785e+00 1.44914243e+00 1.47726795e+00 + 1.50893854e+00 1.55418375e+00 1.60892221e+00 1.62398971e+00 + 1.93088455e+00 2.00399257e+00 2.01409165e+00 2.10911828e+00 + 2.42876688e+00 2.48769648e+00 2.64222020e+00 2.66471435e+00 + 2.72205245e+00 2.74370296e+00 2.75821527e+00 2.76631899e+00 + 2.78385180e+00 2.78508043e+00 2.84491895e+00 2.86756861e+00 + 2.90291660e+00 3.05569149e+00 3.12360958e+00 3.15202587e+00 + 3.19092920e+00 3.21377035e+00 3.22736127e+00 3.32412378e+00 + 3.33040733e+00 3.40501708e+00 3.46138800e+00 3.50205807e+00 + 3.62788766e+00 3.69942928e+00 3.70736392e+00 3.73514180e+00 + 3.73930080e+00 3.76978828e+00 3.84477502e+00 3.91125040e+00 + 3.93618699e+00 3.96410619e+00 4.03224124e+00 4.03684626e+00 + 4.07361360e+00 4.18023488e+00 4.20468479e+00 4.26795460e+00 + 4.34602688e+00 4.36907472e+00 4.51698700e+00 4.54057115e+00 + 4.58844965e+00 4.66464977e+00 4.67529181e+00 4.92217753e+00 + 5.05067286e+00 5.05239430e+00 5.06049856e+00 5.15361143e+00 + 5.21750595e+00 5.31121650e+00 5.42906835e+00 5.48863212e+00 + 5.52712083e+00 5.87825485e+00 5.99600767e+00 6.53929826e+00 + 2.37878306e+01 2.44249790e+01] +multiplicity = 0.75414737 2S+1 = 2.0041431 +E1 = -165.07211523235793 Ecoul = 53.88241218500416 +cycle= 4 E= -77.7382086383957 delta_E= -0.000428 |g|= 0.00421 |ddm|= 0.0351 + CPU time for cycle= 4 0.61 sec, wall time 0.04 sec +diis-norm(errvec)=0.00594956 +diis-c [-2.33329300e-05 6.01348294e-03 1.63686377e-02 -2.11615432e-01 + 1.18923331e+00] + alpha nocc = 8 HOMO = -0.756700046213975 LUMO = -0.168213036699431 + beta nocc = 7 HOMO = -0.804574032161643 LUMO = -0.285546569075368 + alpha mo_energy = +[-1.15775408e+01 -1.15756713e+01 -1.40040489e+00 -1.10826986e+00 + -9.63443949e-01 -9.13858814e-01 -8.08480277e-01 -7.56700046e-01 + -1.68213037e-01 -4.52221872e-02 -1.50243648e-02 -9.41252900e-03 + 5.28863400e-02 6.45505592e-02 8.06650713e-02 8.16645242e-02 + 1.17883205e-01 1.49074172e-01 1.96773634e-01 2.20634524e-01 + 3.28214458e-01 3.68388542e-01 3.74255763e-01 3.76737659e-01 + 3.94234385e-01 4.62079840e-01 5.52894187e-01 5.53401665e-01 + 5.64894725e-01 6.78035035e-01 7.66502413e-01 8.06700635e-01 + 8.17962280e-01 8.98535337e-01 9.34725391e-01 9.40212307e-01 + 9.46798519e-01 1.05964980e+00 1.08857801e+00 1.15083652e+00 + 1.15478842e+00 1.19719870e+00 1.23571843e+00 1.26783587e+00 + 1.31874268e+00 1.39225343e+00 1.39426049e+00 1.46783157e+00 + 1.50245817e+00 1.54523389e+00 1.58056249e+00 1.60428511e+00 + 1.91966449e+00 1.96944658e+00 2.00752384e+00 2.09672194e+00 + 2.38865729e+00 2.48319018e+00 2.62307446e+00 2.66023132e+00 + 2.71920196e+00 2.72403116e+00 2.75274204e+00 2.75381877e+00 + 2.75614930e+00 2.76244680e+00 2.83192569e+00 2.84388902e+00 + 2.88162589e+00 3.05170812e+00 3.10475603e+00 3.14934612e+00 + 3.17512807e+00 3.19870256e+00 3.21476993e+00 3.30555681e+00 + 3.32797216e+00 3.39773730e+00 3.44792288e+00 3.49940442e+00 + 3.61840675e+00 3.69700327e+00 3.70174526e+00 3.73191052e+00 + 3.73615903e+00 3.76186732e+00 3.84109390e+00 3.91014951e+00 + 3.93021148e+00 3.96334811e+00 4.02868872e+00 4.03135936e+00 + 4.06962119e+00 4.17874970e+00 4.20460781e+00 4.26182083e+00 + 4.32804177e+00 4.36296111e+00 4.50793453e+00 4.52871479e+00 + 4.58554011e+00 4.66125355e+00 4.67287542e+00 4.91074084e+00 + 5.03763393e+00 5.04900735e+00 5.05775042e+00 5.15013185e+00 + 5.20845660e+00 5.30682389e+00 5.42572492e+00 5.48527745e+00 + 5.52369191e+00 5.87471889e+00 5.99210407e+00 6.53592203e+00 + 2.37800529e+01 2.44173132e+01] + beta mo_energy = +[-1.15679825e+01 -1.15664937e+01 -1.32352415e+00 -1.08230587e+00 + -9.52048610e-01 -9.02349141e-01 -8.04574032e-01 -2.85546569e-01 + -6.92485997e-02 -4.06848808e-02 -1.21081277e-02 -3.08171184e-03 + 5.44848978e-02 8.08978107e-02 9.19898733e-02 1.18287349e-01 + 1.29529434e-01 1.52258978e-01 2.30202329e-01 2.45802493e-01 + 3.31334160e-01 3.83288799e-01 3.97794727e-01 3.98574343e-01 + 4.13669413e-01 4.72151680e-01 5.56878778e-01 5.66154697e-01 + 6.01137561e-01 6.92044669e-01 7.91738874e-01 8.09632819e-01 + 8.17490676e-01 9.11863223e-01 9.51777999e-01 9.54705217e-01 + 9.60250298e-01 1.06741057e+00 1.10394111e+00 1.15730925e+00 + 1.16696629e+00 1.19769188e+00 1.24165424e+00 1.27159282e+00 + 1.33564266e+00 1.39734770e+00 1.44813914e+00 1.47672317e+00 + 1.50816672e+00 1.55344900e+00 1.60853537e+00 1.62301970e+00 + 1.93013292e+00 2.00336324e+00 2.01313810e+00 2.10863530e+00 + 2.42798477e+00 2.48687225e+00 2.64100599e+00 2.66393022e+00 + 2.72119605e+00 2.74269684e+00 2.75742316e+00 2.76534730e+00 + 2.78302484e+00 2.78450288e+00 2.84373418e+00 2.86680495e+00 + 2.90187468e+00 3.05458755e+00 3.12235127e+00 3.15103274e+00 + 3.18979622e+00 3.21299103e+00 3.22604345e+00 3.32318173e+00 + 3.32983655e+00 3.40421177e+00 3.46060701e+00 3.50123687e+00 + 3.62728423e+00 3.69880505e+00 3.70665640e+00 3.73455143e+00 + 3.73860245e+00 3.76905115e+00 3.84408534e+00 3.91073040e+00 + 3.93566911e+00 3.96329536e+00 4.03152489e+00 4.03620998e+00 + 4.07307486e+00 4.17977012e+00 4.20421449e+00 4.26742000e+00 + 4.34503078e+00 4.36800807e+00 4.51619084e+00 4.53958948e+00 + 4.58780890e+00 4.66385657e+00 4.67460088e+00 4.92123372e+00 + 5.04990239e+00 5.05164571e+00 5.05963878e+00 5.15262164e+00 + 5.21647335e+00 5.31024580e+00 5.42790034e+00 5.48764852e+00 + 5.52614341e+00 5.87725562e+00 5.99482713e+00 6.53838246e+00 + 2.37861767e+01 2.44233079e+01] +multiplicity = 0.75458057 2S+1 = 2.0045753 +E1 = -165.07619694171655 Ecoul = 53.88647437863037 +cycle= 5 E= -77.7382281541281 delta_E= -1.95e-05 |g|= 0.00183 |ddm|= 0.00595 + CPU time for cycle= 5 0.61 sec, wall time 0.04 sec +diis-norm(errvec)=0.00259234 +diis-c [-3.11844160e-06 1.63618376e-05 -3.75377812e-03 6.22746378e-02 + -7.24256624e-01 1.66571940e+00] + alpha nocc = 8 HOMO = -0.757043131454116 LUMO = -0.168315941271672 + beta nocc = 7 HOMO = -0.804716803298074 LUMO = -0.285470508424618 + alpha mo_energy = +[-1.15776223e+01 -1.15757521e+01 -1.40067626e+00 -1.10848600e+00 + -9.63684215e-01 -9.13875266e-01 -8.08481109e-01 -7.57043131e-01 + -1.68315941e-01 -4.52687647e-02 -1.50595871e-02 -9.42901814e-03 + 5.28354638e-02 6.45641679e-02 8.06926152e-02 8.16145995e-02 + 1.17918269e-01 1.49135089e-01 1.96694946e-01 2.20635130e-01 + 3.28210668e-01 3.68441152e-01 3.74188742e-01 3.76793242e-01 + 3.94113891e-01 4.61927181e-01 5.52940868e-01 5.53426818e-01 + 5.64850541e-01 6.77970573e-01 7.66504930e-01 8.06681332e-01 + 8.18027920e-01 8.98589500e-01 9.34699889e-01 9.40178731e-01 + 9.46796275e-01 1.05958108e+00 1.08854769e+00 1.15074927e+00 + 1.15472909e+00 1.19722410e+00 1.23571068e+00 1.26785771e+00 + 1.31866898e+00 1.39215643e+00 1.39424317e+00 1.46779771e+00 + 1.50242271e+00 1.54502027e+00 1.58048417e+00 1.60425588e+00 + 1.91947460e+00 1.96933082e+00 2.00750234e+00 2.09665197e+00 + 2.38851777e+00 2.48328102e+00 2.62295119e+00 2.66029634e+00 + 2.71926222e+00 2.72397538e+00 2.75252352e+00 2.75364904e+00 + 2.75601044e+00 2.76241015e+00 2.83186116e+00 2.84368929e+00 + 2.88153936e+00 3.05163940e+00 3.10463538e+00 3.14929740e+00 + 3.17508351e+00 3.19858650e+00 3.21470193e+00 3.30539747e+00 + 3.32798349e+00 3.39769897e+00 3.44787621e+00 3.49938936e+00 + 3.61837709e+00 3.69699594e+00 3.70171117e+00 3.73190595e+00 + 3.73622007e+00 3.76183623e+00 3.84116765e+00 3.91023441e+00 + 3.93020069e+00 3.96341528e+00 4.02865985e+00 4.03143576e+00 + 4.06964863e+00 4.17876446e+00 4.20465847e+00 4.26182403e+00 + 4.32797097e+00 4.36292706e+00 4.50791336e+00 4.52862195e+00 + 4.58552578e+00 4.66126830e+00 4.67282893e+00 4.91068489e+00 + 5.03757707e+00 5.04900391e+00 5.05769978e+00 5.15010811e+00 + 5.20841589e+00 5.30678967e+00 5.42566279e+00 5.48520719e+00 + 5.52362780e+00 5.87465869e+00 5.99203521e+00 6.53584104e+00 + 2.37799895e+01 2.44172508e+01] + beta mo_energy = +[-1.15677829e+01 -1.15662935e+01 -1.32342774e+00 -1.08213914e+00 + -9.51919257e-01 -9.02469543e-01 -8.04716803e-01 -2.85470508e-01 + -6.91968915e-02 -4.06865006e-02 -1.20911080e-02 -3.06025460e-03 + 5.45450835e-02 8.08594721e-02 9.19319639e-02 1.18226192e-01 + 1.29542087e-01 1.52085932e-01 2.30164690e-01 2.45883222e-01 + 3.31295848e-01 3.83198462e-01 3.97872101e-01 3.98450270e-01 + 4.13605067e-01 4.72251910e-01 5.56804886e-01 5.66028646e-01 + 6.01108889e-01 6.91988716e-01 7.91703303e-01 8.09548256e-01 + 8.17354966e-01 9.11742550e-01 9.51705485e-01 9.54685491e-01 + 9.60187586e-01 1.06739360e+00 1.10393144e+00 1.15729443e+00 + 1.16694671e+00 1.19765781e+00 1.24160043e+00 1.27152182e+00 + 1.33563724e+00 1.39733171e+00 1.44818883e+00 1.47674319e+00 + 1.50821941e+00 1.55356361e+00 1.60849169e+00 1.62306091e+00 + 1.93019518e+00 2.00336004e+00 2.01309124e+00 2.10863059e+00 + 2.42794555e+00 2.48665597e+00 2.64106727e+00 2.66378005e+00 + 2.72103146e+00 2.74263057e+00 2.75737610e+00 2.76534346e+00 + 2.78299950e+00 2.78449620e+00 2.84374682e+00 2.86680369e+00 + 2.90187818e+00 3.05456305e+00 3.12243314e+00 3.15103235e+00 + 3.18982283e+00 3.21296695e+00 3.22613051e+00 3.32322106e+00 + 3.32969769e+00 3.40410822e+00 3.46053530e+00 3.50114516e+00 + 3.62715350e+00 3.69868647e+00 3.70657108e+00 3.73443166e+00 + 3.73847659e+00 3.76898325e+00 3.84394998e+00 3.91055842e+00 + 3.93555494e+00 3.96313698e+00 4.03138872e+00 4.03610533e+00 + 4.07292998e+00 4.17962996e+00 4.20409022e+00 4.26732235e+00 + 4.34500897e+00 4.36797202e+00 4.51613202e+00 4.53954156e+00 + 4.58767319e+00 4.66379392e+00 4.67452618e+00 4.92119701e+00 + 5.04983515e+00 5.05157705e+00 5.05962032e+00 5.15260951e+00 + 5.21643180e+00 5.31021189e+00 5.42791461e+00 5.48765423e+00 + 5.52612883e+00 5.87716754e+00 5.99482390e+00 6.53829755e+00 + 2.37863183e+01 2.44234454e+01] +multiplicity = 0.75486338 2S+1 = 2.0048575 +E1 = -165.0757000611115 Ecoul = 53.88597188413526 +cycle= 6 E= -77.7382337680181 delta_E= -5.61e-06 |g|= 0.000647 |ddm|= 0.00329 + CPU time for cycle= 6 0.62 sec, wall time 0.04 sec +diis-norm(errvec)=0.000914689 +diis-c [-1.65716120e-07 -6.13127444e-04 -2.01564804e-04 -4.90084202e-03 + 2.19801737e-01 -9.19052095e-01 1.70496589e+00] + alpha nocc = 8 HOMO = -0.75703977593835 LUMO = -0.168351895847112 + beta nocc = 7 HOMO = -0.804682638917301 LUMO = -0.285399014221202 + alpha mo_energy = +[-1.15776407e+01 -1.15757703e+01 -1.40073798e+00 -1.10858959e+00 + -9.63765009e-01 -9.13865580e-01 -8.08429587e-01 -7.57039776e-01 + -1.68351896e-01 -4.52611354e-02 -1.50573605e-02 -9.42529831e-03 + 5.28180050e-02 6.46067606e-02 8.07161696e-02 8.16246269e-02 + 1.17946060e-01 1.49215623e-01 1.96677046e-01 2.20657309e-01 + 3.28233304e-01 3.68488280e-01 3.74237895e-01 3.76864526e-01 + 3.94082754e-01 4.61882392e-01 5.53006649e-01 5.53472309e-01 + 5.64889437e-01 6.78009733e-01 7.66524096e-01 8.06721978e-01 + 8.18093161e-01 8.98652348e-01 9.34752900e-01 9.40198889e-01 + 9.46834345e-01 1.05959923e+00 1.08855920e+00 1.15075728e+00 + 1.15473572e+00 1.19724193e+00 1.23574018e+00 1.26789133e+00 + 1.31868600e+00 1.39216465e+00 1.39425894e+00 1.46780056e+00 + 1.50241352e+00 1.54498265e+00 1.58049521e+00 1.60427833e+00 + 1.91946222e+00 1.96937252e+00 2.00752909e+00 2.09666629e+00 + 2.38856751e+00 2.48337449e+00 2.62293540e+00 2.66036506e+00 + 2.71933399e+00 2.72398761e+00 2.75255417e+00 2.75366374e+00 + 2.75604414e+00 2.76243071e+00 2.83186301e+00 2.84370633e+00 + 2.88155878e+00 3.05165662e+00 3.10461720e+00 3.14930069e+00 + 3.17508784e+00 3.19860838e+00 3.21467910e+00 3.30539535e+00 + 3.32804544e+00 3.39775271e+00 3.44792355e+00 3.49943461e+00 + 3.61844651e+00 3.69704989e+00 3.70175422e+00 3.73196200e+00 + 3.73627785e+00 3.76187649e+00 3.84123149e+00 3.91031134e+00 + 3.93025920e+00 3.96348628e+00 4.02871849e+00 4.03149829e+00 + 4.06971602e+00 4.17883048e+00 4.20471612e+00 4.26187699e+00 + 4.32800350e+00 4.36295490e+00 4.50795253e+00 4.52865496e+00 + 4.58559127e+00 4.66130443e+00 4.67286635e+00 4.91071761e+00 + 5.03762850e+00 5.04904446e+00 5.05771776e+00 5.15012330e+00 + 5.20844829e+00 5.30681489e+00 5.42566976e+00 5.48521591e+00 + 5.52364479e+00 5.87470562e+00 5.99205095e+00 6.53588667e+00 + 2.37799896e+01 2.44172526e+01] + beta mo_energy = +[-1.15676825e+01 -1.15661939e+01 -1.32326727e+00 -1.08202037e+00 + -9.51758884e-01 -9.02356737e-01 -8.04682639e-01 -2.85399014e-01 + -6.91497388e-02 -4.06675935e-02 -1.20652773e-02 -3.05818515e-03 + 5.45798384e-02 8.08526018e-02 9.19325351e-02 1.18209263e-01 + 1.29572085e-01 1.52058501e-01 2.30164150e-01 2.45940916e-01 + 3.31326636e-01 3.83187638e-01 3.97939975e-01 3.98411265e-01 + 4.13628341e-01 4.72374112e-01 5.56809701e-01 5.66006209e-01 + 6.01115991e-01 6.92017911e-01 7.91737740e-01 8.09562969e-01 + 8.17323883e-01 9.11714379e-01 9.51708135e-01 9.54719694e-01 + 9.60191905e-01 1.06743510e+00 1.10395420e+00 1.15734660e+00 + 1.16700777e+00 1.19765426e+00 1.24160678e+00 1.27152078e+00 + 1.33567194e+00 1.39736465e+00 1.44825855e+00 1.47677370e+00 + 1.50826290e+00 1.55370034e+00 1.60850834e+00 1.62312209e+00 + 1.93030582e+00 2.00342386e+00 2.01314017e+00 2.10866984e+00 + 2.42802885e+00 2.48662822e+00 2.64115243e+00 2.66375893e+00 + 2.72101455e+00 2.74267506e+00 2.75749570e+00 2.76540726e+00 + 2.78308782e+00 2.78461925e+00 2.84379988e+00 2.86692289e+00 + 2.90193868e+00 3.05461708e+00 3.12252143e+00 3.15107754e+00 + 3.18986757e+00 3.21303484e+00 3.22619671e+00 3.32331975e+00 + 3.32968941e+00 3.40414584e+00 3.46057377e+00 3.50117137e+00 + 3.62717472e+00 3.69869315e+00 3.70659500e+00 3.73443546e+00 + 3.73845138e+00 3.76900817e+00 3.84392074e+00 3.91051738e+00 + 3.93556644e+00 3.96311842e+00 4.03136150e+00 4.03612295e+00 + 4.07291795e+00 4.17962724e+00 4.20406868e+00 4.26732591e+00 + 4.34507089e+00 4.36802869e+00 4.51615328e+00 4.53962425e+00 + 4.58769023e+00 4.66380241e+00 4.67455945e+00 4.92124127e+00 + 5.04987691e+00 5.05159339e+00 5.05966559e+00 5.15264571e+00 + 5.21646868e+00 5.31024720e+00 5.42797106e+00 5.48770776e+00 + 5.52617816e+00 5.87721646e+00 5.99488304e+00 6.53835688e+00 + 2.37863984e+01 2.44235251e+01] +multiplicity = 0.75498366 2S+1 = 2.0049775 +E1 = -165.07563564495746 Ecoul = 53.88590664382843 +cycle= 7 E= -77.7382345921709 delta_E= -8.24e-07 |g|= 0.000103 |ddm|= 0.0014 + CPU time for cycle= 7 0.78 sec, wall time 0.05 sec +diis-norm(errvec)=0.000146281 +diis-c [-5.18491167e-09 1.40002405e-04 2.91440476e-04 -1.73945252e-03 + -2.16389496e-02 1.60829625e-01 -4.76896315e-01 1.33901365e+00] + alpha nocc = 8 HOMO = -0.757031317444965 LUMO = -0.168363759493897 + beta nocc = 7 HOMO = -0.804676490171669 LUMO = -0.285406602732033 + alpha mo_energy = +[-1.15776404e+01 -1.15757698e+01 -1.40076195e+00 -1.10859995e+00 + -9.63781735e-01 -9.13890048e-01 -8.08427959e-01 -7.57031317e-01 + -1.68363759e-01 -4.52598367e-02 -1.50573636e-02 -9.41924293e-03 + 5.28155654e-02 6.46053376e-02 8.07186102e-02 8.16227835e-02 + 1.17952958e-01 1.49220927e-01 1.96674538e-01 2.20659216e-01 + 3.28229250e-01 3.68491548e-01 3.74239015e-01 3.76874491e-01 + 3.94076505e-01 4.61871032e-01 5.53013780e-01 5.53477097e-01 + 5.64895525e-01 6.78011917e-01 7.66516773e-01 8.06723628e-01 + 8.18102813e-01 8.98661322e-01 9.34758184e-01 9.40199225e-01 + 9.46838154e-01 1.05959748e+00 1.08856214e+00 1.15075513e+00 + 1.15472723e+00 1.19724837e+00 1.23574253e+00 1.26789492e+00 + 1.31868518e+00 1.39215896e+00 1.39425890e+00 1.46780165e+00 + 1.50241384e+00 1.54496978e+00 1.58049004e+00 1.60427976e+00 + 1.91945290e+00 1.96936817e+00 2.00752441e+00 2.09666585e+00 + 2.38856000e+00 2.48338166e+00 2.62293089e+00 2.66037342e+00 + 2.71934192e+00 2.72397958e+00 2.75254038e+00 2.75364741e+00 + 2.75603559e+00 2.76243236e+00 2.83186323e+00 2.84369263e+00 + 2.88155802e+00 3.05165684e+00 3.10461264e+00 3.14930196e+00 + 3.17508893e+00 3.19860592e+00 3.21467860e+00 3.30538794e+00 + 3.32805446e+00 3.39775268e+00 3.44792346e+00 3.49943770e+00 + 3.61845021e+00 3.69705596e+00 3.70175707e+00 3.73196908e+00 + 3.73628914e+00 3.76188019e+00 3.84124318e+00 3.91032449e+00 + 3.93026416e+00 3.96349490e+00 4.02872315e+00 4.03150947e+00 + 4.06972484e+00 4.17883751e+00 4.20472623e+00 4.26188375e+00 + 4.32800042e+00 4.36295137e+00 4.50795714e+00 4.52864540e+00 + 4.58559459e+00 4.66131073e+00 4.67286842e+00 4.91071983e+00 + 5.03762860e+00 5.04904958e+00 5.05771940e+00 5.15012559e+00 + 5.20845207e+00 5.30681811e+00 5.42567105e+00 5.48521757e+00 + 5.52364694e+00 5.87470618e+00 5.99205126e+00 6.53588462e+00 + 2.37799937e+01 2.44172571e+01] + beta mo_energy = +[-1.15676663e+01 -1.15661778e+01 -1.32325181e+00 -1.08199515e+00 + -9.51742272e-01 -9.02333093e-01 -8.04676490e-01 -2.85406603e-01 + -6.91446448e-02 -4.06666458e-02 -1.20647032e-02 -3.05585960e-03 + 5.45827374e-02 8.08538678e-02 9.19278369e-02 1.18209475e-01 + 1.29568720e-01 1.52050265e-01 2.30164002e-01 2.45945521e-01 + 3.31326121e-01 3.83187683e-01 3.97945534e-01 3.98405726e-01 + 4.13621827e-01 4.72386721e-01 5.56809229e-01 5.66002783e-01 + 6.01111923e-01 6.92013771e-01 7.91739784e-01 8.09561876e-01 + 8.17320893e-01 9.11710627e-01 9.51700646e-01 9.54721302e-01 + 9.60191385e-01 1.06743439e+00 1.10395869e+00 1.15734939e+00 + 1.16701363e+00 1.19765856e+00 1.24160558e+00 1.27152242e+00 + 1.33567028e+00 1.39736856e+00 1.44825887e+00 1.47677902e+00 + 1.50827228e+00 1.55370968e+00 1.60850905e+00 1.62312251e+00 + 1.93031023e+00 2.00341682e+00 2.01314545e+00 2.10867062e+00 + 2.42802467e+00 2.48662584e+00 2.64116318e+00 2.66375899e+00 + 2.72101532e+00 2.74268047e+00 2.75750163e+00 2.76541734e+00 + 2.78308452e+00 2.78461223e+00 2.84380982e+00 2.86692102e+00 + 2.90194157e+00 3.05462399e+00 3.12253215e+00 3.15108706e+00 + 3.18987482e+00 3.21303699e+00 3.22620904e+00 3.32332444e+00 + 3.32968960e+00 3.40414662e+00 3.46057219e+00 3.50117483e+00 + 3.62717143e+00 3.69869419e+00 3.70659604e+00 3.73443590e+00 + 3.73845435e+00 3.76901006e+00 3.84392288e+00 3.91051761e+00 + 3.93556541e+00 3.96312017e+00 4.03136385e+00 4.03612176e+00 + 4.07291791e+00 4.17962619e+00 4.20406978e+00 4.26732608e+00 + 4.34507238e+00 4.36803529e+00 4.51615575e+00 4.53962738e+00 + 4.58768911e+00 4.66380699e+00 4.67456222e+00 4.92124518e+00 + 5.04987472e+00 5.05159649e+00 5.05967242e+00 5.15265399e+00 + 5.21647417e+00 5.31025337e+00 5.42798009e+00 5.48771605e+00 + 5.52618513e+00 5.87721977e+00 5.99489044e+00 6.53835929e+00 + 2.37864119e+01 2.44235387e+01] +multiplicity = 0.75499482 2S+1 = 2.0049886 +E1 = -165.0757168339365 Ecoul = 53.88598781616389 +cycle= 8 E= -77.7382346088145 delta_E= -1.66e-08 |g|= 1.54e-05 |ddm|= 0.000216 + CPU time for cycle= 8 0.97 sec, wall time 0.07 sec +diis-norm(errvec)=2.18233e-05 +diis-c [-1.22372591e-10 -1.66562510e-05 -9.39655217e-05 7.32209769e-04 + -2.38007413e-03 -9.57610154e-03 6.32289493e-02 -3.32620918e-01 + 1.28072656e+00] + alpha nocc = 8 HOMO = -0.757028896987083 LUMO = -0.16836460868746 + beta nocc = 7 HOMO = -0.804678143417493 LUMO = -0.285406954113834 + alpha mo_energy = +[-1.15776415e+01 -1.15757708e+01 -1.40076258e+00 -1.10860172e+00 + -9.63782937e-01 -9.13896479e-01 -8.08429873e-01 -7.57028897e-01 + -1.68364609e-01 -4.52593133e-02 -1.50564094e-02 -9.41860549e-03 + 5.28156288e-02 6.46047984e-02 8.07181152e-02 8.16238869e-02 + 1.17953123e-01 1.49221823e-01 1.96675017e-01 2.20659202e-01 + 3.28229680e-01 3.68491267e-01 3.74239429e-01 3.76875589e-01 + 3.94076311e-01 4.61869856e-01 5.53013679e-01 5.53477257e-01 + 5.64895557e-01 6.78012815e-01 7.66515501e-01 8.06723811e-01 + 8.18103061e-01 8.98661646e-01 9.34758978e-01 9.40198743e-01 + 9.46838238e-01 1.05959768e+00 1.08856172e+00 1.15075545e+00 + 1.15472653e+00 1.19724782e+00 1.23574261e+00 1.26789455e+00 + 1.31868537e+00 1.39215945e+00 1.39425859e+00 1.46780132e+00 + 1.50241287e+00 1.54496947e+00 1.58049022e+00 1.60427979e+00 + 1.91945277e+00 1.96936838e+00 2.00752339e+00 2.09666603e+00 + 2.38856002e+00 2.48338152e+00 2.62292954e+00 2.66037304e+00 + 2.71934154e+00 2.72397832e+00 2.75254179e+00 2.75364707e+00 + 2.75603596e+00 2.76243158e+00 2.83186184e+00 2.84369351e+00 + 2.88155744e+00 3.05165587e+00 3.10461159e+00 3.14930072e+00 + 3.17508776e+00 3.19860606e+00 3.21467694e+00 3.30538783e+00 + 3.32805437e+00 3.39775261e+00 3.44792343e+00 3.49943718e+00 + 3.61845062e+00 3.69705578e+00 3.70175692e+00 3.73196900e+00 + 3.73628840e+00 3.76187982e+00 3.84124249e+00 3.91032409e+00 + 3.93026427e+00 3.96349418e+00 4.02872318e+00 4.03150874e+00 + 4.06972476e+00 4.17883760e+00 4.20472583e+00 4.26188353e+00 + 4.32800007e+00 4.36295062e+00 4.50795660e+00 4.52864513e+00 + 4.58559452e+00 4.66130988e+00 4.67286813e+00 4.91071929e+00 + 5.03762852e+00 5.04904897e+00 5.05771875e+00 5.15012451e+00 + 5.20845123e+00 5.30681724e+00 5.42567002e+00 5.48521680e+00 + 5.52364622e+00 5.87470578e+00 5.99205031e+00 6.53588452e+00 + 2.37799925e+01 2.44172560e+01] + beta mo_energy = +[-1.15676656e+01 -1.15661771e+01 -1.32324758e+00 -1.08199351e+00 + -9.51743224e-01 -9.02329906e-01 -8.04678143e-01 -2.85406954e-01 + -6.91446535e-02 -4.06661658e-02 -1.20647176e-02 -3.05582017e-03 + 5.45827514e-02 8.08533200e-02 9.19286342e-02 1.18208617e-01 + 1.29569401e-01 1.52049992e-01 2.30164142e-01 2.45945911e-01 + 3.31326227e-01 3.83187519e-01 3.97945835e-01 3.98405372e-01 + 4.13621359e-01 4.72387293e-01 5.56808447e-01 5.66002094e-01 + 6.01111229e-01 6.92013336e-01 7.91740584e-01 8.09561611e-01 + 8.17319952e-01 9.11709960e-01 9.51700206e-01 9.54721173e-01 + 9.60191077e-01 1.06743431e+00 1.10395825e+00 1.15734958e+00 + 1.16701455e+00 1.19765776e+00 1.24160525e+00 1.27152222e+00 + 1.33567017e+00 1.39736838e+00 1.44825924e+00 1.47677937e+00 + 1.50827237e+00 1.55371047e+00 1.60850887e+00 1.62312275e+00 + 1.93031062e+00 2.00341719e+00 2.01314615e+00 2.10867056e+00 + 2.42802629e+00 2.48662529e+00 2.64116295e+00 2.66375819e+00 + 2.72101449e+00 2.74268133e+00 2.75750407e+00 2.76541765e+00 + 2.78308497e+00 2.78461367e+00 2.84380933e+00 2.86692214e+00 + 2.90194113e+00 3.05462353e+00 3.12253204e+00 3.15108677e+00 + 3.18987416e+00 3.21303697e+00 3.22620833e+00 3.32332471e+00 + 3.32968877e+00 3.40414662e+00 3.46057181e+00 3.50117449e+00 + 3.62717111e+00 3.69869362e+00 3.70659549e+00 3.73443521e+00 + 3.73845320e+00 3.76900946e+00 3.84392171e+00 3.91051644e+00 + 3.93556493e+00 3.96311939e+00 4.03136261e+00 4.03612132e+00 + 4.07291718e+00 4.17962552e+00 4.20406869e+00 4.26732539e+00 + 4.34507266e+00 4.36803630e+00 4.51615510e+00 4.53962909e+00 + 4.58768885e+00 4.66380612e+00 4.67456195e+00 4.92124464e+00 + 5.04987452e+00 5.05159577e+00 5.05967224e+00 5.15265393e+00 + 5.21647346e+00 5.31025285e+00 5.42797962e+00 5.48771583e+00 + 5.52618473e+00 5.87721962e+00 5.99489009e+00 6.53835976e+00 + 2.37864119e+01 2.44235388e+01] +multiplicity = 0.75499532 2S+1 = 2.0049891 +E1 = -165.0757016235092 Ecoul = 53.88597260548369 +cycle= 9 E= -77.7382346090674 delta_E= -2.53e-10 |g|= 2.42e-06 |ddm|= 3.34e-05 + CPU time for cycle= 9 0.91 sec, wall time 0.05 sec + alpha nocc = 8 HOMO = -0.757029125395046 LUMO = -0.168364908185142 + beta nocc = 7 HOMO = -0.80467847618169 LUMO = -0.285407351038338 + alpha mo_energy = +[-1.15776422e+01 -1.15757716e+01 -1.40076320e+00 -1.10860217e+00 + -9.63782972e-01 -9.13897331e-01 -8.08430113e-01 -7.57029125e-01 + -1.68364908e-01 -4.52595439e-02 -1.50564987e-02 -9.41875796e-03 + 5.28155238e-02 6.46045292e-02 8.07179322e-02 8.16237658e-02 + 1.17953046e-01 1.49221662e-01 1.96674891e-01 2.20659057e-01 + 3.28229597e-01 3.68491053e-01 3.74239145e-01 3.76875374e-01 + 3.94076165e-01 4.61869539e-01 5.53013451e-01 5.53477106e-01 + 5.64895278e-01 6.78012604e-01 7.66515154e-01 8.06723602e-01 + 8.18102900e-01 8.98661460e-01 9.34758774e-01 9.40198431e-01 + 9.46838021e-01 1.05959743e+00 1.08856151e+00 1.15075519e+00 + 1.15472618e+00 1.19724764e+00 1.23574244e+00 1.26789433e+00 + 1.31868514e+00 1.39215908e+00 1.39425835e+00 1.46780101e+00 + 1.50241253e+00 1.54496909e+00 1.58048985e+00 1.60427961e+00 + 1.91945240e+00 1.96936787e+00 2.00752294e+00 2.09666579e+00 + 2.38855935e+00 2.48338124e+00 2.62292915e+00 2.66037278e+00 + 2.71934129e+00 2.72397777e+00 2.75254130e+00 2.75364647e+00 + 2.75603554e+00 2.76243126e+00 2.83186150e+00 2.84369306e+00 + 2.88155705e+00 3.05165552e+00 3.10461119e+00 3.14930037e+00 + 3.17508739e+00 3.19860571e+00 3.21467657e+00 3.30538744e+00 + 3.32805412e+00 3.39775223e+00 3.44792310e+00 3.49943684e+00 + 3.61845029e+00 3.69705549e+00 3.70175665e+00 3.73196872e+00 + 3.73628815e+00 3.76187952e+00 3.84124223e+00 3.91032386e+00 + 3.93026397e+00 3.96349387e+00 4.02872284e+00 4.03150850e+00 + 4.06972449e+00 4.17883734e+00 4.20472560e+00 4.26188324e+00 + 4.32799958e+00 4.36295005e+00 4.50795627e+00 4.52864450e+00 + 4.58559418e+00 4.66130959e+00 4.67286781e+00 4.91071893e+00 + 5.03762811e+00 5.04904866e+00 5.05771839e+00 5.15012409e+00 + 5.20845088e+00 5.30681689e+00 5.42566965e+00 5.48521644e+00 + 5.52364588e+00 5.87470539e+00 5.99204990e+00 6.53588405e+00 + 2.37799918e+01 2.44172553e+01] + beta mo_energy = +[-1.15676662e+01 -1.15661777e+01 -1.32324800e+00 -1.08199361e+00 + -9.51743798e-01 -9.02329863e-01 -8.04678476e-01 -2.85407351e-01 + -6.91448816e-02 -4.06662810e-02 -1.20650051e-02 -3.05593818e-03 + 5.45826018e-02 8.08531855e-02 9.19285568e-02 1.18208455e-01 + 1.29569218e-01 1.52049762e-01 2.30164064e-01 2.45945682e-01 + 3.31325893e-01 3.83187369e-01 3.97945642e-01 3.98405152e-01 + 4.13621060e-01 4.72386893e-01 5.56808144e-01 5.66001910e-01 + 6.01110967e-01 6.92013003e-01 7.91740390e-01 8.09561371e-01 + 8.17319755e-01 9.11709755e-01 9.51699938e-01 9.54720930e-01 + 9.60190859e-01 1.06743400e+00 1.10395800e+00 1.15734923e+00 + 1.16701422e+00 1.19765756e+00 1.24160505e+00 1.27152203e+00 + 1.33566991e+00 1.39736805e+00 1.44825878e+00 1.47677916e+00 + 1.50827216e+00 1.55370998e+00 1.60850867e+00 1.62312234e+00 + 1.93031019e+00 2.00341676e+00 2.01314582e+00 2.10867028e+00 + 2.42802582e+00 2.48662496e+00 2.64116261e+00 2.66375792e+00 + 2.72101420e+00 2.74268100e+00 2.75750357e+00 2.76541732e+00 + 2.78308446e+00 2.78461301e+00 2.84380904e+00 2.86692153e+00 + 2.90194076e+00 3.05462319e+00 3.12253165e+00 3.15108650e+00 + 3.18987384e+00 3.21303653e+00 3.22620801e+00 3.32332425e+00 + 3.32968848e+00 3.40414620e+00 3.46057140e+00 3.50117412e+00 + 3.62717070e+00 3.69869332e+00 3.70659514e+00 3.73443490e+00 + 3.73845295e+00 3.76900913e+00 3.84392145e+00 3.91051619e+00 + 3.93556458e+00 3.96311910e+00 4.03136234e+00 4.03612096e+00 + 4.07291688e+00 4.17962519e+00 4.20406843e+00 4.26732506e+00 + 4.34507220e+00 4.36803586e+00 4.51615478e+00 4.53962861e+00 + 4.58768850e+00 4.66380583e+00 4.67456161e+00 4.92124426e+00 + 5.04987411e+00 5.05159545e+00 5.05967187e+00 5.15265361e+00 + 5.21647311e+00 5.31025252e+00 5.42797925e+00 5.48771548e+00 + 5.52618438e+00 5.87721920e+00 5.99488970e+00 6.53835930e+00 + 2.37864114e+01 2.44235382e+01] +multiplicity = 0.75499533 2S+1 = 2.0049891 +E1 = -165.07570329690603 Ecoul = 53.88597427887505 +Extra cycle E= -77.7382346090729 delta_E= -5.49e-12 |g|= 9.55e-07 |ddm|= 4.51e-06 + CPU time for scf_cycle 9.42 sec, wall time 0.62 sec + CPU time for SCF 9.42 sec, wall time 0.62 sec +converged SCF energy = -77.7382346090729 = 0.75499533 2S+1 = 2.0049891 +tol 0.0001 toloose 0.01 +max_cycle 50 max_space 12 max_memory 2000 incore True +davidson 0 1 |r|= 3.19 e= [2.97143394] max|de|= 2.97 lindep= 0.997 +davidson 1 2 |r|= 0.421 e= [2.40492831] max|de|= -0.567 lindep= 0.999 +davidson 2 3 |r|= 0.367 e= [1.89232331] max|de|= -0.513 lindep= 0.997 +davidson 3 4 |r|= 0.396 e= [1.47626878] max|de|= -0.416 lindep= 0.999 +davidson 4 5 |r|= 0.537 e= [1.20606614] max|de|= -0.27 lindep= 0.987 +davidson 5 6 |r|= 0.339 e= [0.93339631] max|de|= -0.273 lindep= 0.952 +davidson 6 7 |r|= 0.411 e= [0.53993218] max|de|= -0.393 lindep= 0.932 +davidson 7 8 |r|= 0.212 e= [0.39810114] max|de|= -0.142 lindep= 0.964 +davidson 8 9 |r|= 0.145 e= [0.36497452] max|de|= -0.0331 lindep= 0.904 +davidson 9 10 |r|= 0.21 e= [0.34769827] max|de|= -0.0173 lindep= 0.898 +davidson 10 11 |r|= 0.256 e= [0.30401609] max|de|= -0.0437 lindep= 0.956 +davidson 11 12 |r|= 0.13 e= [0.27901744] max|de|= -0.025 lindep= 0.894 +davidson 12 1 |r|= 0.13 e= [0.27901744] max|de|= 9.44e-16 lindep= 1 +davidson 13 2 |r|= 0.115 e= [0.27406646] max|de|= -0.00495 lindep= 0.871 +davidson 14 3 |r|= 0.0618 e= [0.2699215] max|de|= -0.00414 lindep= 0.966 +davidson 15 4 |r|= 0.0535 e= [0.2680695] max|de|= -0.00185 lindep= 0.896 +davidson 16 5 |r|= 0.0256 e= [0.26730714] max|de|= -0.000762 lindep= 0.905 +davidson 17 6 |r|= 0.0134 e= [0.26702285] max|de|= -0.000284 lindep= 0.941 +root 0 converged |r|= 0.0067 e= 0.26694851054091595 max|de|= -7.43e-05 +converged 18 7 |r|= 0.0067 e= [0.26694851] max|de|= -7.43e-05 + wavefunction is stable in the internal stability analysis + +******** ******** +CC2 = 0 +CCSD nocc = (6, 5), nmo = (116, 116) +frozen orbitals 2 +max_cycle = 50 +direct = 0 +conv_tol = 1e-07 +conv_tol_normt = 1e-06 +diis_space = 6 +diis_start_cycle = 0 +diis_start_energy_diff = 1e+09 +max_memory 4000 MB (current use 733 MB) +E1 = -165.07570329690603 Ecoul = 53.885974278875054 +Init t2, MP2 energy = -0.269457547040425 + CPU time for init mp2 0.01 sec, wall time 0.01 sec +Init E_corr(CCSD) = -0.269457547041 + CPU time for vvvv [0:10] 0.07 sec, wall time 0.01 sec + CPU time for vvvv [10:20] 0.08 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.22 sec, wall time 0.01 sec + CPU time for vvvv [40:50] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.33 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.48 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.58 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.61 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.74 sec, wall time 0.05 sec + CPU time for vvvv [0:10] 0.11 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.08 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [40:50] 0.25 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.32 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.36 sec, wall time 0.02 sec + CPU time for vvvv [70:80] 0.43 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.45 sec, wall time 0.03 sec + CPU time for vvvv [90:100] 0.49 sec, wall time 0.03 sec + CPU time for vvvv [100:110] 0.57 sec, wall time 0.04 sec + CPU time for vvvv [110:111] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [0:10] 0.04 sec, wall time 0.01 sec + CPU time for vvvv [10:20] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.28 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.45 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.53 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.58 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 2.22 sec, wall time 0.14 sec + CPU time for vvvv [90:100] 1.59 sec, wall time 0.09 sec + CPU time for vvvv [100:110] 1.00 sec, wall time 0.06 sec + CPU time for update t1 t2 25.23 sec, wall time 2.19 sec +DIIS for step 0 +cycle = 1 E_corr(CCSD) = -0.292664561948366 dE = -0.0232070149 norm(t1,t2) = 0.0485385 + CPU time for CCSD iter 25.46 sec, wall time 2.22 sec + CPU time for vvvv [0:10] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.21 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.32 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.31 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [70:80] 0.44 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.49 sec, wall time 0.03 sec + CPU time for vvvv [90:100] 0.56 sec, wall time 0.03 sec + CPU time for vvvv [100:110] 0.59 sec, wall time 0.04 sec + CPU time for vvvv [0:10] 0.07 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [40:50] 0.27 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [70:80] 0.40 sec, wall time 0.02 sec + CPU time for vvvv [80:90] 0.47 sec, wall time 0.03 sec + CPU time for vvvv [90:100] 0.46 sec, wall time 0.03 sec + CPU time for vvvv [100:110] 0.55 sec, wall time 0.03 sec + CPU time for vvvv [110:111] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [0:10] 0.04 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.12 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.24 sec, wall time 0.01 sec + CPU time for vvvv [40:50] 0.28 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.38 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.44 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.52 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.66 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.69 sec, wall time 0.04 sec + CPU time for update t1 t2 19.31 sec, wall time 1.71 sec +diis-c [-2.23752845e-04 1.00000000e+00] +DIIS for step 1 +cycle = 2 E_corr(CCSD) = -0.298663501499317 dE = -0.00599893955 norm(t1,t2) = 0.0149584 + CPU time for CCSD iter 19.58 sec, wall time 1.73 sec + CPU time for vvvv [0:10] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [40:50] 0.27 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.32 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.41 sec, wall time 0.02 sec + CPU time for vvvv [70:80] 0.45 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 3.06 sec, wall time 0.20 sec + CPU time for vvvv [90:100] 0.55 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 1.67 sec, wall time 0.10 sec + CPU time for vvvv [0:10] 0.07 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.31 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [70:80] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.46 sec, wall time 0.03 sec + CPU time for vvvv [90:100] 0.55 sec, wall time 0.03 sec + CPU time for vvvv [100:110] 0.54 sec, wall time 0.03 sec + CPU time for vvvv [110:111] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [0:10] 0.05 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.15 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.38 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.48 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.51 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.61 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 0.73 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.75 sec, wall time 0.05 sec + CPU time for vvvv [100:110] 0.85 sec, wall time 0.05 sec + CPU time for update t1 t2 25.93 sec, wall time 2.13 sec +diis-c [-7.33813029e-06 -5.51070650e-01 1.55107065e+00] +DIIS for step 2 +cycle = 3 E_corr(CCSD) = -0.301020963124546 dE = -0.00235746163 norm(t1,t2) = 0.00588689 + CPU time for CCSD iter 26.31 sec, wall time 2.16 sec + CPU time for vvvv [0:10] 0.04 sec, wall time 0.01 sec + CPU time for vvvv [10:20] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [20:30] 0.23 sec, wall time 0.02 sec + CPU time for vvvv [30:40] 0.42 sec, wall time 0.03 sec + CPU time for vvvv [40:50] 0.66 sec, wall time 0.04 sec + CPU time for vvvv [50:60] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [60:70] 0.78 sec, wall time 0.05 sec + CPU time for vvvv [70:80] 4.08 sec, wall time 0.27 sec + CPU time for vvvv [80:90] 1.03 sec, wall time 0.07 sec + CPU time for vvvv [90:100] 0.80 sec, wall time 0.05 sec + CPU time for vvvv [100:110] 0.78 sec, wall time 0.05 sec + CPU time for vvvv [0:10] 0.12 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.18 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.36 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.47 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.53 sec, wall time 0.04 sec + CPU time for vvvv [70:80] 0.64 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 0.61 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.53 sec, wall time 0.03 sec + CPU time for vvvv [100:110] 0.64 sec, wall time 0.04 sec + CPU time for vvvv [110:111] 0.23 sec, wall time 0.01 sec + CPU time for vvvv [0:10] 0.07 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.45 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.53 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.58 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 0.68 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.79 sec, wall time 0.05 sec + CPU time for vvvv [100:110] 0.79 sec, wall time 0.05 sec + CPU time for update t1 t2 28.32 sec, wall time 2.25 sec +diis-c [-9.72511351e-07 6.72821990e-02 -2.63940401e-01 1.19665820e+00] +DIIS for step 3 +cycle = 4 E_corr(CCSD) = -0.301060153963298 dE = -3.91908388e-05 norm(t1,t2) = 0.00111825 + CPU time for CCSD iter 28.67 sec, wall time 2.28 sec + CPU time for vvvv [0:10] 0.03 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.24 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.39 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.47 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.63 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 3.61 sec, wall time 0.24 sec + CPU time for vvvv [90:100] 0.72 sec, wall time 0.05 sec + CPU time for vvvv [100:110] 0.89 sec, wall time 0.05 sec + CPU time for vvvv [0:10] 0.07 sec, wall time 0.01 sec + CPU time for vvvv [10:20] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.23 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.23 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.41 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.50 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.56 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.65 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.65 sec, wall time 0.04 sec + CPU time for vvvv [110:111] 0.23 sec, wall time 0.01 sec + CPU time for vvvv [0:10] 0.07 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.36 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.51 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.56 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.56 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 0.67 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.75 sec, wall time 0.05 sec + CPU time for vvvv [100:110] 0.82 sec, wall time 0.05 sec + CPU time for update t1 t2 26.30 sec, wall time 2.14 sec +diis-c [-8.57407010e-08 6.52965632e-02 -1.72228343e-01 -2.26036424e-01 + 1.33296820e+00] +DIIS for step 4 +cycle = 5 E_corr(CCSD) = -0.301019269404183 dE = 4.08845591e-05 norm(t1,t2) = 0.000464264 + CPU time for CCSD iter 26.63 sec, wall time 2.16 sec + CPU time for vvvv [0:10] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.12 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.25 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.32 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.46 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.49 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.58 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.65 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 3.58 sec, wall time 0.24 sec + CPU time for vvvv [0:10] 0.05 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.27 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.40 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.46 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.55 sec, wall time 0.03 sec + CPU time for vvvv [90:100] 0.57 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.73 sec, wall time 0.05 sec + CPU time for vvvv [110:111] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [0:10] 0.05 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.12 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.39 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.55 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.57 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 0.64 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.76 sec, wall time 0.05 sec + CPU time for vvvv [100:110] 0.83 sec, wall time 0.05 sec + CPU time for update t1 t2 25.28 sec, wall time 2.10 sec +diis-c [-8.05060634e-09 -2.40501328e-02 7.17847913e-02 -4.68580495e-02 + -3.55861121e-01 1.35498451e+00] +DIIS for step 5 +cycle = 6 E_corr(CCSD) = -0.301025887220063 dE = -6.61781588e-06 norm(t1,t2) = 0.000130908 + CPU time for CCSD iter 25.64 sec, wall time 2.12 sec + CPU time for vvvv [0:10] 0.03 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.08 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.24 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.23 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.32 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.42 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.47 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.54 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.60 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.65 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.72 sec, wall time 0.04 sec + CPU time for vvvv [0:10] 0.08 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [40:50] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.33 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 2.70 sec, wall time 0.18 sec + CPU time for vvvv [70:80] 0.65 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 0.56 sec, wall time 0.03 sec + CPU time for vvvv [90:100] 0.57 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.64 sec, wall time 0.04 sec + CPU time for vvvv [110:111] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [0:10] 0.06 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.15 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.19 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.37 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.44 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.66 sec, wall time 0.04 sec + CPU time for vvvv [70:80] 0.63 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 0.68 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.80 sec, wall time 0.05 sec + CPU time for vvvv [100:110] 0.86 sec, wall time 0.05 sec + CPU time for update t1 t2 24.67 sec, wall time 2.03 sec +diis-c [-7.34056928e-10 -6.65298149e-03 1.79825977e-02 1.90963806e-02 + -1.27187524e-01 1.29623344e-02 1.08379919e+00] +DIIS for step 6 +cycle = 7 E_corr(CCSD) = -0.301028448488702 dE = -2.56126864e-06 norm(t1,t2) = 3.68535e-05 + CPU time for CCSD iter 25.02 sec, wall time 2.05 sec + CPU time for vvvv [0:10] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.27 sec, wall time 0.02 sec + CPU time for vvvv [30:40] 0.24 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.37 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.44 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.49 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.60 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.64 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.67 sec, wall time 0.04 sec + CPU time for vvvv [0:10] 0.08 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.25 sec, wall time 0.01 sec + CPU time for vvvv [40:50] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.38 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.48 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.50 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.54 sec, wall time 0.03 sec + CPU time for vvvv [90:100] 0.68 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.69 sec, wall time 0.04 sec + CPU time for vvvv [110:111] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [0:10] 0.06 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.25 sec, wall time 0.02 sec + CPU time for vvvv [20:30] 2.57 sec, wall time 0.17 sec + CPU time for vvvv [30:40] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.44 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.53 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.59 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 0.64 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.70 sec, wall time 0.05 sec + CPU time for vvvv [100:110] 0.87 sec, wall time 0.05 sec + CPU time for update t1 t2 25.44 sec, wall time 2.09 sec +diis-c [-8.52069685e-11 1.18447502e+00 -3.74932152e-04 -6.17956107e-04 + 1.47587644e-02 -4.96601404e-02 -1.48580758e-01] +DIIS for step 7 +cycle = 8 E_corr(CCSD) = -0.301028152408055 dE = 2.96080647e-07 norm(t1,t2) = 1.14243e-05 + CPU time for CCSD iter 25.84 sec, wall time 2.12 sec + CPU time for vvvv [0:10] 0.03 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.12 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.50 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.57 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.63 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.69 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.78 sec, wall time 0.05 sec + CPU time for vvvv [0:10] 0.08 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.27 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.45 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.65 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.70 sec, wall time 0.05 sec + CPU time for vvvv [100:110] 1.04 sec, wall time 0.06 sec + CPU time for vvvv [110:111] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [0:10] 0.07 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.15 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.31 sec, wall time 0.02 sec + CPU time for vvvv [30:40] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [40:50] 3.21 sec, wall time 0.22 sec + CPU time for vvvv [50:60] 0.45 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.50 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.57 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 0.66 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.75 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.83 sec, wall time 0.05 sec + CPU time for update t1 t2 26.52 sec, wall time 2.17 sec +diis-c [-4.08912539e-12 -3.05771330e-01 1.35802116e+00 -1.58226026e-03 + 1.77834763e-03 2.29631700e-02 -7.54090845e-02] +DIIS for step 8 +cycle = 9 E_corr(CCSD) = -0.301027963786073 dE = 1.88621981e-07 norm(t1,t2) = 3.81842e-06 + CPU time for CCSD iter 26.89 sec, wall time 2.20 sec + CPU time for vvvv [0:10] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.10 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.18 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.32 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.46 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.49 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.54 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.67 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.71 sec, wall time 0.04 sec + CPU time for vvvv [0:10] 0.08 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.22 sec, wall time 0.01 sec + CPU time for vvvv [40:50] 0.28 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.42 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.47 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.51 sec, wall time 0.03 sec + CPU time for vvvv [90:100] 0.60 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.81 sec, wall time 0.05 sec + CPU time for vvvv [110:111] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [0:10] 0.05 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.27 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.44 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.53 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.57 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 3.29 sec, wall time 0.22 sec + CPU time for vvvv [90:100] 0.70 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.80 sec, wall time 0.05 sec + CPU time for update t1 t2 24.46 sec, wall time 2.01 sec +diis-c [-4.24647184e-13 -1.08372692e-02 -1.27998493e-01 1.12983312e+00 + -1.96357297e-04 -4.24903920e-04 9.62390581e-03] +DIIS for step 9 +cycle = 10 E_corr(CCSD) = -0.30102790278953 dE = 6.09965434e-08 norm(t1,t2) = 7.54932e-07 + CPU time for CCSD iter 24.85 sec, wall time 2.04 sec + CPU time for CCSD 254.90 sec, wall time 21.07 sec +UCCSD converged +E(UCCSD) = -78.0392625118624 E_corr = -0.3010279027895298 + CPU time for transpose 0:110 0.33 sec, wall time 0.09 sec + CPU time for transpose 0:111 0.32 sec, wall time 0.07 sec + CPU time for transpose 0:110 0.40 sec, wall time 0.12 sec + CPU time for transpose 0:111 0.65 sec, wall time 0.16 sec + CPU time for UCCSD(T) sort_eri 1.71 sec, wall time 0.45 sec +max_memory 2215 MB (1784 MB in use) + CPU time for contract 0:110,0:110 44.50 sec, wall time 2.83 sec + CPU time for contract_aaa 44.50 sec, wall time 2.83 sec +max_memory 2215 MB (1784 MB in use) + CPU time for contract 0:111,0:111 50.65 sec, wall time 3.21 sec + CPU time for contract_bbb 50.65 sec, wall time 3.21 sec + CPU time for contract 0:111,0:110 144.46 sec, wall time 9.16 sec + CPU time for contract_baa 144.49 sec, wall time 9.17 sec + CPU time for contract 0:110,0:111 151.54 sec, wall time 9.56 sec + CPU time for contract_abb 151.54 sec, wall time 9.56 sec + CPU time for UCCSD(T) 392.90 sec, wall time 25.22 sec +UCCSD(T) correction = -0.00885462118242288 +Neutral Harding UCCSD(T): -78.44008 (hartrees) +Neutral HPQC UCCSD(T): -78.44010373268964 (hartrees) +Cation Harding UCCSD(T): -78.0409 (hartrees) +Cation HPQC UCCSD(T): -78.04811713304483 (hartrees) +Ionization Harding: 10.666 (eV) +Ionization HPQC: 10.66649876618324 (eV) diff --git a/C2H4/pyscf_def2-TZVPP_UHF-CCSDpT.txt b/C2H4/pyscf_def2-TZVPP_UHF-CCSDpT.txt new file mode 100644 index 0000000..83c9856 --- /dev/null +++ b/C2H4/pyscf_def2-TZVPP_UHF-CCSDpT.txt @@ -0,0 +1,2742 @@ +#INFO: **** input file is /home/yrose/ethylene_xyz_tol.py **** +import sys +path = r'\\wsl.localhost\\Ubuntu\\home\\yrose\\pyscf_def2-TZVPP_UHF-CCSDpT.txt' +sys.stdout = open(path, 'w') + +import pyscf, numpy as np +from pyscf import gto, scf, ao2mo, fci, ci, cc +from pyscf.lib import logger + +# Z-matrix for ethylene, C2H4 +# units in Ang, dihedral angle in degrees + +def stable_opt_internal(mf): + log = logger.new_logger(mf) + mo1, _, stable, _ = mf.stability(return_status=True) + cyc = 0 + while (not stable and cyc < 10): + log.note('Try to optimize orbitals until stable, attempt %d' % cyc) + dm1 = mf.make_rdm1(mo1, mf.mo_occ) + mf = mf.run(dm1) + mo1, _, stable, _ = mf.stability(return_status=True) + cyc += 1 + if not stable: + log.note('Stability optimization failed after %d attempts' % cyc) + return mf + +# Z-matrix format +#C2H4 = ''' +#H +#C 1 1.082 +#H 2 1.082 1 117.2 +#C 2 1.329 3 117.2 1 120 +#H 4 1.082 2 117.2 1 120 +#H 4 1.082 2 117.2 1 0''' + +# XYZ coordinates, from: https://github.com/HPQC-LABS/goDatabase/blob/master/benchmark_sets/GW100.txt +# check lines 771 - 777 for ethylene +C2H4 = ''' +C 0.0000 0.0000 0.0000 +C 0.0000 0.0000 1.3290 +H 0.9235 0.0000 -0.5637 +H -0.9235 0.0000 -0.5637 +H 0.9235 0.0000 1.8927 +H -0.9235 0.0000 1.8927''' + +# energy calculation, neutral +eth_mol = pyscf.M(atom = C2H4, basis = 'def2-TZVPP', verbose=9, spin=0, charge=0); +eth_mhf = eth_mol.UHF().set(conv_tol=1e-10,max_cycle=999,direct_scf_tol=1e-14) +eth_mhf = scf.UHF(eth_mol).run(); +eth_mhf = stable_opt_internal(eth_mhf); +eth_mcc = cc.UCCSD(eth_mhf).set(conv_tol=1e-7, frozen=2); +eth_tup = eth_mcc.kernel(); +eth_et = eth_mcc.ccsd_t(); +eth_E = eth_mcc.e_tot + eth_et; + +# energy calculation, ionised +cat_mol = pyscf.M(atom = C2H4, basis = 'def2-TZVPP', verbose=9, spin=1, charge=1); +cat_mhf = cat_mol.UHF().set(conv_tol=1e-10,max_cycle=999,direct_scf_tol=1e-14) +cat_mhf = scf.UHF(cat_mol).run(); +cat_mhf = stable_opt_internal(cat_mhf); +cat_mcc = cc.UCCSD(cat_mhf).set(conv_tol=1e-7, frozen=2); +cat_tup = cat_mcc.kernel(); +cat_et = cat_mcc.ccsd_t(); +cat_E = cat_mcc.e_tot + cat_et; + +E_diff = cat_E - eth_E; + +#neutral UCCSD(T) print out +#print("Neutral mol UCCSD energy (Hartrees) =", eth_mcc.e_tot) +print("Neutral Harding UCCSD(T): ", -78.44008 , "(hartrees)" ) +print("Neutral HPQC UCCSD(T): " , eth_E , "(hartrees)") + +#cation UCCSD(T) print out +#print("Cation mol UCCSD energy (Hartrees) =", cat_mcc.e_tot) +print("Cation Harding UCCSD(T): ", -78.0409 , "(hartrees)") +print("Cation HPQC UCCSD(T): ", cat_E , "(hartrees)") + +print("Ionization Harding: ", 10.666 , "(eV)") +print("Ionization HPQC: " , 27.21138624598*E_diff, "(eV)") +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='rose-laptop', release='5.15.90.1-microsoft-standard-WSL2', version='#1 SMP Fri Jan 27 02:56:13 UTC 2023', machine='x86_64') Threads 16 +Python 3.10.6 (main, Mar 10 2023, 10:55:28) [GCC 11.3.0] +numpy 1.24.2 scipy 1.10.1 +Date: Mon Apr 24 22:51:27 2023 +PySCF version 2.2.0 +PySCF path /home/yrose/virtualenv_chemistry3.6/lib/python3.10/site-packages/pyscf + +[ENV] PYSCF_INC_DIR :/home/yrose/libcint +[CONFIG] DEBUG = False +[CONFIG] MAX_MEMORY = 4000 +[CONFIG] TMPDIR = . +[CONFIG] UNIT = angstrom +[CONFIG] VERBOSE = 3 +[CONFIG] conf_file = None +[INPUT] verbose = 9 +[INPUT] max_memory = 4000 +[INPUT] num. atoms = 6 +[INPUT] num. electrons = 16 +[INPUT] charge = 0 +[INPUT] spin (= nelec alpha-beta = 2S) = 0 +[INPUT] symmetry False subgroup None +[INPUT] Mole.unit = angstrom +[INPUT] Symbol X Y Z unit X Y Z unit Magmom +[INPUT] 1 C 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] 2 C 0.000000000000 0.000000000000 1.329000000000 AA 0.000000000000 0.000000000000 2.511446019547 Bohr 0.0 +[INPUT] 3 H 0.923500000000 0.000000000000 -0.563700000000 AA 1.745162076036 0.000000000000 -1.065238616417 Bohr 0.0 +[INPUT] 4 H -0.923500000000 0.000000000000 -0.563700000000 AA -1.745162076036 0.000000000000 -1.065238616417 Bohr 0.0 +[INPUT] 5 H 0.923500000000 0.000000000000 1.892700000000 AA 1.745162076036 0.000000000000 3.576684635964 Bohr 0.0 +[INPUT] 6 H -0.923500000000 0.000000000000 1.892700000000 AA -1.745162076036 0.000000000000 3.576684635964 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] H +[INPUT] 0 0 [3 /1 ] 34.061341 0.0060251978 + 5.1235746 0.045021094 + 1.1646626 0.20189726 +[INPUT] 0 0 [1 /1 ] 0.32723041 1 +[INPUT] 0 0 [1 /1 ] 0.10307241 1 +[INPUT] 1 0 [1 /1 ] 1.407 1 +[INPUT] 1 0 [1 /1 ] 0.388 1 +[INPUT] 2 0 [1 /1 ] 1.057 1 +[INPUT] C +[INPUT] 0 0 [6 /1 ] 13575.349682 0.00022245814352 + 2035.233368 0.0017232738252 + 463.22562359 0.0089255715314 + 131.20019598 0.035727984502 + 42.853015891 0.11076259931 + 15.584185766 0.24295627626 +[INPUT] 0 0 [2 /1 ] 6.2067138508 0.41440263448 + 2.5764896527 0.23744968655 +[INPUT] 0 0 [1 /1 ] 0.57696339419 1 +[INPUT] 0 0 [1 /1 ] 0.22972831358 1 +[INPUT] 0 0 [1 /1 ] 0.095164440028 1 +[INPUT] 1 0 [4 /1 ] 34.697232244 0.0053333657805 + 7.9582622826 0.035864109092 + 2.3780826883 0.14215873329 + 0.81433208183 0.34270471845 +[INPUT] 1 0 [1 /1 ] 0.28887547253 1 +[INPUT] 1 0 [1 /1 ] 0.10056823671 1 +[INPUT] 2 0 [1 /1 ] 1.097 1 +[INPUT] 2 0 [1 /1 ] 0.318 1 +[INPUT] 3 0 [1 /1 ] 0.761 1 + +nuclear repulsion = 33.4514944089581 +number of shells = 46 +number of NR pGTOs = 156 +number of NR cGTOs = 118 +basis = def2-TZVPP +ecp = {} +bas 0, expnt(s) = [13575.349682 2035.233368 463.22562359 131.20019598 + 42.85301589 15.58418577] +bas 1, expnt(s) = [6.20671385 2.57648965] +bas 2, expnt(s) = [0.57696339] +bas 3, expnt(s) = [0.22972831] +bas 4, expnt(s) = [0.09516444] +bas 5, expnt(s) = [34.69723224 7.95826228 2.37808269 0.81433208] +bas 6, expnt(s) = [0.28887547] +bas 7, expnt(s) = [0.10056824] +bas 8, expnt(s) = [1.097] +bas 9, expnt(s) = [0.318] +bas 10, expnt(s) = [0.761] +bas 11, expnt(s) = [13575.349682 2035.233368 463.22562359 131.20019598 + 42.85301589 15.58418577] +bas 12, expnt(s) = [6.20671385 2.57648965] +bas 13, expnt(s) = [0.57696339] +bas 14, expnt(s) = [0.22972831] +bas 15, expnt(s) = [0.09516444] +bas 16, expnt(s) = [34.69723224 7.95826228 2.37808269 0.81433208] +bas 17, expnt(s) = [0.28887547] +bas 18, expnt(s) = [0.10056824] +bas 19, expnt(s) = [1.097] +bas 20, expnt(s) = [0.318] +bas 21, expnt(s) = [0.761] +bas 22, expnt(s) = [34.061341 5.1235746 1.1646626] +bas 23, expnt(s) = [0.32723041] +bas 24, expnt(s) = [0.10307241] +bas 25, expnt(s) = [1.407] +bas 26, expnt(s) = [0.388] +bas 27, expnt(s) = [1.057] +bas 28, expnt(s) = [34.061341 5.1235746 1.1646626] +bas 29, expnt(s) = [0.32723041] +bas 30, expnt(s) = [0.10307241] +bas 31, expnt(s) = [1.407] +bas 32, expnt(s) = [0.388] +bas 33, expnt(s) = [1.057] +bas 34, expnt(s) = [34.061341 5.1235746 1.1646626] +bas 35, expnt(s) = [0.32723041] +bas 36, expnt(s) = [0.10307241] +bas 37, expnt(s) = [1.407] +bas 38, expnt(s) = [0.388] +bas 39, expnt(s) = [1.057] +bas 40, expnt(s) = [34.061341 5.1235746 1.1646626] +bas 41, expnt(s) = [0.32723041] +bas 42, expnt(s) = [0.10307241] +bas 43, expnt(s) = [1.407] +bas 44, expnt(s) = [0.388] +bas 45, expnt(s) = [1.057] +CPU time: 0.37 +arg.atm = [[ 6 20 1 23 0 0] + [ 6 24 1 27 0 0] + [ 1 28 1 31 0 0] + [ 1 32 1 35 0 0] + [ 1 36 1 39 0 0] + [ 1 40 1 43 0 0]] +arg.bas = [[ 0 0 6 1 0 60 66 0] + [ 0 0 2 1 0 72 74 0] + [ 0 0 1 1 0 76 77 0] + [ 0 0 1 1 0 78 79 0] + [ 0 0 1 1 0 80 81 0] + [ 0 1 4 1 0 82 86 0] + [ 0 1 1 1 0 90 91 0] + [ 0 1 1 1 0 92 93 0] + [ 0 2 1 1 0 94 95 0] + [ 0 2 1 1 0 96 97 0] + [ 0 3 1 1 0 98 99 0] + [ 1 0 6 1 0 60 66 0] + [ 1 0 2 1 0 72 74 0] + [ 1 0 1 1 0 76 77 0] + [ 1 0 1 1 0 78 79 0] + [ 1 0 1 1 0 80 81 0] + [ 1 1 4 1 0 82 86 0] + [ 1 1 1 1 0 90 91 0] + [ 1 1 1 1 0 92 93 0] + [ 1 2 1 1 0 94 95 0] + [ 1 2 1 1 0 96 97 0] + [ 1 3 1 1 0 98 99 0] + [ 2 0 3 1 0 44 47 0] + [ 2 0 1 1 0 50 51 0] + [ 2 0 1 1 0 52 53 0] + [ 2 1 1 1 0 54 55 0] + [ 2 1 1 1 0 56 57 0] + [ 2 2 1 1 0 58 59 0] + [ 3 0 3 1 0 44 47 0] + [ 3 0 1 1 0 50 51 0] + [ 3 0 1 1 0 52 53 0] + [ 3 1 1 1 0 54 55 0] + [ 3 1 1 1 0 56 57 0] + [ 3 2 1 1 0 58 59 0] + [ 4 0 3 1 0 44 47 0] + [ 4 0 1 1 0 50 51 0] + [ 4 0 1 1 0 52 53 0] + [ 4 1 1 1 0 54 55 0] + [ 4 1 1 1 0 56 57 0] + [ 4 2 1 1 0 58 59 0] + [ 5 0 3 1 0 44 47 0] + [ 5 0 1 1 0 50 51 0] + [ 5 0 1 1 0 52 53 0] + [ 5 1 1 1 0 54 55 0] + [ 5 1 1 1 0 56 57 0] + [ 5 2 1 1 0 58 59 0]] +arg.env = [ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 2.51144602e+00 0.00000000e+00 + 1.74516208e+00 0.00000000e+00 -1.06523862e+00 0.00000000e+00 + -1.74516208e+00 0.00000000e+00 -1.06523862e+00 0.00000000e+00 + 1.74516208e+00 0.00000000e+00 3.57668464e+00 0.00000000e+00 + -1.74516208e+00 0.00000000e+00 3.57668464e+00 0.00000000e+00 + 3.40613410e+01 5.12357460e+00 1.16466260e+00 9.06184461e-01 + 1.63547849e+00 2.41451283e+00 3.27230410e-01 1.09308835e+00 + 1.03072410e-01 4.59591351e-01 1.40700000e+00 4.47045795e+00 + 3.88000000e-01 8.93354953e-01 1.05700000e+00 2.87515071e+00 + 1.35753497e+04 2.03523337e+03 4.63225624e+02 1.31200196e+02 + 4.28530159e+01 1.55841858e+01 1.92697864e+00 3.59650174e+00 + 6.13826718e+00 9.53948002e+00 1.27774593e+01 1.31252182e+01 + 6.20671385e+00 2.57648965e+00 6.51679555e+00 1.93111527e+00 + 5.76963394e-01 1.67253887e+00 2.29728314e-01 8.38351060e-01 + 9.51644400e-02 4.32883514e-01 3.46972322e+01 7.95826228e+00 + 2.37808269e+00 8.14332082e-01 2.78276332e+00 2.97022408e+00 + 2.60113919e+00 1.64258697e+00 2.88875473e-01 6.17835315e-01 + 1.00568237e-01 1.65219170e-01 1.09700000e+00 3.06825171e+00 + 3.18000000e-01 3.51379844e-01 7.61000000e-01 1.06690522e+00] +ecpbas = [] + + +******** ******** +method = UHF +initial guess = minao +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF max_cycles = 50 +direct_scf = True +direct_scf_tol = 1e-13 +chkfile to save SCF result = /home/yrose/tmpnh6tigjr +max_memory 4000 MB (current use 87 MB) +number electrons alpha = 8 beta = 8 +Set gradient conv threshold to 3.16228e-05 +Nelec from initial guess = (7.999604103951314, 8.036609522925778) +E1 = -169.38432534775836 Ecoul = 57.70673241422843 +init E= -78.2260985245718 +cond(S) = 39538.59035298301 + CPU time for initialize scf 2.27 sec, wall time 0.17 sec + alpha nocc = 8 HOMO = -0.278455239795449 LUMO = 0.0506273453253752 + beta nocc = 8 HOMO = -0.275803119934187 LUMO = 0.052181077506318 + alpha mo_energy = +[-11.30856101 -11.30390271 -1.38962238 -0.87457293 -0.58370851 + -0.46409206 -0.37118975 -0.27845524 0.05062735 0.14521523 + 0.16986411 0.17801496 0.24756858 0.29849716 0.31405003 + 0.32513261 0.327823 0.38845448 0.41996195 0.44864844 + 0.53451196 0.56848284 0.57480843 0.61046827 0.65641759 + 0.68999445 0.77337752 0.81407261 0.84474315 0.93290566 + 1.03516213 1.05661235 1.06002474 1.14876453 1.1934989 + 1.20063638 1.20601005 1.31999244 1.35290525 1.40234076 + 1.40759473 1.44115229 1.49213809 1.51836424 1.59027165 + 1.63381808 1.68460948 1.70687498 1.74249578 1.80151826 + 1.86070276 1.87252765 2.18996803 2.26192388 2.26610914 + 2.35816988 2.67701523 2.73052084 2.88921291 2.9131159 + 2.96434242 2.98874787 3.00540478 3.01022336 3.03969614 + 3.04746773 3.09319411 3.1203397 3.15536379 3.29534389 + 3.37466746 3.3953459 3.44570967 3.46678617 3.47380715 + 3.57377611 3.58185464 3.65647993 3.71859957 3.74191949 + 3.87869195 3.94903519 3.96042743 3.98994615 3.9900204 + 4.02628909 4.09731092 4.16414541 4.197776 4.20409948 + 4.27901412 4.29314377 4.33146292 4.43160622 4.45710818 + 4.52636161 4.6095881 4.61602197 4.77045448 4.78951525 + 4.83123224 4.91194773 4.92254671 5.17647952 5.29962257 + 5.30381603 5.30638061 5.39364934 5.47384948 5.55124013 + 5.66359461 5.72286661 5.76066093 6.11936125 6.23262718 + 6.77772885 24.06091215 24.69683782] + beta mo_energy = +[-11.31792209 -11.31132468 -1.37672786 -0.87573498 -0.59276497 + -0.47408 -0.3806897 -0.27580312 0.05218108 0.14531031 + 0.17002761 0.1772881 0.2474342 0.29782511 0.31396311 + 0.32437237 0.32813869 0.38669968 0.42066609 0.44851374 + 0.53309735 0.56784621 0.573885 0.61037951 0.65543931 + 0.6894948 0.77227884 0.81262021 0.84390351 0.93198311 + 1.03488359 1.05552351 1.05864551 1.14769877 1.19285147 + 1.20001639 1.20552109 1.31905869 1.35278996 1.40190406 + 1.40750544 1.44062375 1.49170808 1.51776509 1.59026917 + 1.63272824 1.68494083 1.70681206 1.74229023 1.80103152 + 1.86033344 1.87278533 2.18975415 2.26174779 2.26537501 + 2.35811023 2.67661713 2.72936508 2.8891958 2.91224451 + 2.96334946 2.98839484 3.004835 3.0098079 3.03980234 + 3.04751525 3.09292584 3.12055831 3.15523652 3.29466306 + 3.3750945 3.39487841 3.44567954 3.46657859 3.47396737 + 3.57399972 3.58083957 3.65596348 3.71834228 3.74100195 + 3.87790529 3.94819403 3.95993044 3.98909182 3.98917772 + 4.02584503 4.09639535 4.1630681 4.19724205 4.20292146 + 4.27803927 4.29255383 4.33068953 4.43077806 4.45627832 + 4.52581407 4.60963431 4.61563619 4.77004572 4.78934832 + 4.8303774 4.91144246 4.92208256 5.1762517 5.29912295 + 5.30331699 5.30606758 5.39340294 5.47362489 5.55091314 + 5.66320799 5.72263335 5.76028955 6.11897354 6.23239791 + 6.77733289 24.06059261 24.69649913] +multiplicity = 0.0001454698 2S+1 = 1.0002909 +E1 = -169.94972591649997 Ecoul = 58.452102492558645 +cycle= 1 E= -78.0461290149832 delta_E= 0.18 |g|= 0.163 |ddm|= 1.06 + CPU time for cycle= 1 0.35 sec, wall time 0.03 sec +diis-norm(errvec)=0.2305 +diis-c [-0.05313035 1. ] + alpha nocc = 8 HOMO = -0.394112972669603 LUMO = 0.128631711327879 + beta nocc = 8 HOMO = -0.393162335807505 LUMO = 0.129303059940434 + alpha mo_energy = +[-11.25589599 -11.25418581 -1.05487568 -0.81026048 -0.65562887 + -0.59335645 -0.51324948 -0.39411297 0.12863171 0.1680839 + 0.19102433 0.19485146 0.24308195 0.29533444 0.32066914 + 0.32583592 0.33909805 0.39528967 0.45421128 0.45680346 + 0.57082783 0.61648461 0.62237334 0.62669756 0.66786975 + 0.73650753 0.80640654 0.8193363 0.86090037 0.94933139 + 1.05245373 1.06152557 1.06586085 1.16000085 1.2133839 + 1.21349167 1.21792216 1.32985001 1.36906793 1.42737048 + 1.43797287 1.4462367 1.49809995 1.52250823 1.60609348 + 1.65357564 1.72272346 1.73320982 1.76727501 1.83746769 + 1.86592275 1.90939027 2.22066055 2.29835069 2.30623314 + 2.37424659 2.72824596 2.75873214 2.9235403 2.93511158 + 2.98793342 3.01677001 3.04965669 3.05685599 3.0882067 + 3.09388568 3.12279363 3.16856994 3.19062938 3.33078301 + 3.41087194 3.42309394 3.47697983 3.49936757 3.50785882 + 3.59741311 3.6115009 3.68668062 3.74872995 3.77384565 + 3.90661023 3.96753279 3.98127488 4.00468402 4.00634736 + 4.04965745 4.11073157 4.1728691 4.2129434 4.22946758 + 4.29299247 4.31868267 4.34315913 4.44415603 4.46378161 + 4.54335522 4.65142565 4.66153681 4.79493677 4.84435601 + 4.8599689 4.93178924 4.94757996 5.20623811 5.32132413 + 5.33379921 5.34418839 5.42692267 5.50216627 5.58267701 + 5.70226046 5.75889462 5.7969389 6.15941943 6.27487285 + 6.82502231 24.09757722 24.73464246] + beta mo_energy = +[-11.25531903 -11.25361044 -1.05388894 -0.80941631 -0.65575031 + -0.59386541 -0.51435612 -0.39316234 0.12930306 0.16833648 + 0.19135828 0.19507189 0.24324447 0.2951815 0.32055429 + 0.32571627 0.33931689 0.39479586 0.45416578 0.4574465 + 0.57073478 0.61640933 0.62267102 0.62662045 0.66775449 + 0.73703104 0.80623705 0.81897891 0.86082904 0.94920654 + 1.05251386 1.06111442 1.06564685 1.15966462 1.21326509 + 1.21348826 1.21788938 1.32975904 1.36921675 1.42751574 + 1.43802904 1.44627279 1.49804571 1.52236208 1.606251 + 1.65347398 1.72312528 1.73350844 1.7675584 1.83799222 + 1.86589533 1.90972999 2.22102604 2.29831172 2.30639075 + 2.37439083 2.72836716 2.7580818 2.92387298 2.93465305 + 2.9874301 3.01636204 3.05011841 3.0570441 3.08843056 + 3.09424801 3.12292473 3.16896872 3.19077552 3.33076106 + 3.41134501 3.42313549 3.47714427 3.49948575 3.50820172 + 3.59705644 3.61184109 3.68654324 3.74868673 3.7736128 + 3.90636919 3.96726397 3.98111407 4.00429884 4.00608919 + 4.04958007 4.1103098 4.17233645 4.21276694 4.22896662 + 4.29256227 4.31852812 4.34280883 4.44381325 4.46341167 + 4.54316399 4.65160019 4.66159339 4.79485463 4.84449605 + 4.85965283 4.93163896 4.94749203 5.20628374 5.32117118 + 5.33379952 5.34415279 5.4269833 5.50218495 5.58264639 + 5.70233796 5.75901802 5.79698104 6.15933792 6.27496873 + 6.8249917 24.09807378 24.73512505] +multiplicity = 4.9714067e-05 2S+1 = 1.0000994 +E1 = -170.2944194267931 Ecoul = 58.77802891345314 +cycle= 2 E= -78.0648961043819 delta_E= -0.0188 |g|= 0.0422 |ddm|= 0.151 + CPU time for cycle= 2 0.45 sec, wall time 0.03 sec +diis-norm(errvec)=0.0597128 +diis-c [-0.00193599 -0.21716086 1.21716086] + alpha nocc = 8 HOMO = -0.373644024227027 LUMO = 0.146164100470883 + beta nocc = 8 HOMO = -0.373215101449752 LUMO = 0.146425174870021 + alpha mo_energy = +[-11.21306596 -11.21130413 -1.02873519 -0.78780397 -0.63939483 + -0.58033446 -0.50175487 -0.37364402 0.1461641 0.17451035 + 0.19848386 0.20155561 0.24570206 0.30077069 0.32500344 + 0.33202775 0.34653885 0.40211701 0.45822778 0.47086537 + 0.58478219 0.62812851 0.63159348 0.64470463 0.68051404 + 0.75651721 0.82025911 0.83125586 0.87450587 0.96041669 + 1.06454019 1.07137429 1.07607495 1.17090156 1.22247547 + 1.22617993 1.22822278 1.34121731 1.38157075 1.44181859 + 1.44931915 1.46094124 1.50596035 1.53201601 1.61611258 + 1.66865823 1.74436212 1.75028955 1.78605351 1.8571199 + 1.87409763 1.92913099 2.23844431 2.3168121 2.32506316 + 2.38605754 2.75093708 2.77826063 2.94863539 2.95346738 + 3.00789729 3.03462199 3.07602873 3.07969367 3.10642398 + 3.11315407 3.14663348 3.18917172 3.21276058 3.35617606 + 3.43375345 3.44597637 3.49941707 3.51908338 3.53266816 + 3.61470656 3.6336782 3.70686224 3.76733369 3.79729205 + 3.92596658 3.9855504 3.99886845 4.02366352 4.02390704 + 4.06788219 4.1304057 4.19102995 4.2291055 4.25238977 + 4.31368958 4.33751737 4.36023083 4.46155076 4.48077418 + 4.56112226 4.67248219 4.68822765 4.81551563 4.86855208 + 4.88189844 4.95340075 4.96735572 5.22869045 5.34345757 + 5.35886027 5.36582629 5.4528953 5.52453954 5.60805858 + 5.73152265 5.78640945 5.824168 6.18529454 6.30325196 + 6.85094631 24.13809377 24.77572148] + beta mo_energy = +[-11.21271049 -11.2109505 -1.02816775 -0.78728266 -0.63921292 + -0.58026037 -0.50213663 -0.3732151 0.14642517 0.17461068 + 0.19855833 0.20165389 0.24579134 0.30067485 0.32490353 + 0.33193542 0.34664749 0.40186089 0.45819145 0.47119151 + 0.58475724 0.62831234 0.63150001 0.64448062 0.68046057 + 0.75687403 0.82019606 0.83106781 0.8744719 0.96037298 + 1.06458408 1.07115316 1.07598406 1.17070504 1.22239169 + 1.22619214 1.22819356 1.34120684 1.38164589 1.44189964 + 1.44930292 1.46103138 1.50592478 1.5319318 1.61618489 + 1.66864347 1.74457934 1.75040166 1.78620782 1.85747925 + 1.87408862 1.92930339 2.23869304 2.3168392 2.32515384 + 2.38612516 2.75105194 2.77791853 2.94886268 2.95322682 + 3.00764459 3.03440411 3.07634476 3.07987043 3.10655784 + 3.1133757 3.14674313 3.18940022 3.21286305 3.35622474 + 3.43402537 3.44603706 3.49952087 3.5191684 3.53287887 + 3.61453407 3.63388062 3.70680172 3.76731276 3.79720369 + 3.92584872 3.98542649 3.9987927 4.02353569 4.0237061 + 4.06785113 4.13017721 4.19074126 4.22900822 4.25214091 + 4.31346444 4.33744448 4.36004034 4.46137083 4.48057595 + 4.56101793 4.67258044 4.68828975 4.81548236 4.86865449 + 4.88174936 4.95332797 4.96732833 5.22872352 5.34338489 + 5.35889134 5.36581549 5.45294523 5.52455779 5.60806242 + 5.73159948 5.78649484 5.82421543 6.18527047 6.30333089 + 6.85095484 24.13835453 24.77597622] +multiplicity = 1.6064593e-05 2S+1 = 1.0000321 +E1 = -170.18783705661355 Ecoul = 58.66999334604594 +cycle= 3 E= -78.0663493016095 delta_E= -0.00145 |g|= 0.0103 |ddm|= 0.0526 + CPU time for cycle= 3 0.44 sec, wall time 0.03 sec +diis-norm(errvec)=0.0146226 +diis-c [-1.02563700e-04 -6.73304057e-02 2.01408538e-01 8.65921867e-01] + alpha nocc = 8 HOMO = -0.379095969884621 LUMO = 0.142542402374542 + beta nocc = 8 HOMO = -0.378824905744887 LUMO = 0.142698925897469 + alpha mo_energy = +[-11.23071565 -11.22896731 -1.03572862 -0.79239793 -0.64458245 + -0.58830207 -0.50693598 -0.37909597 0.1425424 0.17361522 + 0.19785486 0.20056317 0.24511265 0.29954094 0.32304917 + 0.33129058 0.34481445 0.40053303 0.45716724 0.46743723 + 0.58152784 0.62651613 0.6288039 0.64205442 0.67724126 + 0.75109751 0.81736013 0.82916649 0.87096107 0.95750597 + 1.06069997 1.07009645 1.07405976 1.16896127 1.22030252 + 1.22233657 1.22592977 1.33829076 1.37832941 1.43808814 + 1.44666018 1.45691867 1.50419491 1.53015993 1.61342159 + 1.66517327 1.73640717 1.74667922 1.78176175 1.85033181 + 1.87221636 1.92175918 2.23250164 2.31058949 2.31821426 + 2.38276432 2.74314034 2.7755828 2.94265281 2.95083576 + 3.0053233 3.03189725 3.06823207 3.07268593 3.09980151 + 3.10551275 3.1416947 3.1818132 3.20697578 3.35131419 + 3.4269012 3.44166713 3.49407698 3.5142138 3.5265399 + 3.61296442 3.62734288 3.70240701 3.76286842 3.79336737 + 3.92238472 3.98320682 3.99589662 4.02136109 4.02215547 + 4.064302 4.12861792 4.19021707 4.22632581 4.24990556 + 4.31189558 4.3340123 4.35855386 4.45972958 4.47970061 + 4.55848792 4.66542158 4.68038218 4.81170791 4.86062543 + 4.87880196 4.95025498 4.96392018 5.22375214 5.34014015 + 5.35379164 5.3605949 5.44765261 5.5198147 5.60360257 + 5.72555838 5.78111881 5.81917671 6.1801251 6.29722102 + 6.84511837 24.12169493 24.75917615] + beta mo_energy = +[-11.23049659 -11.22874983 -1.03534372 -0.79202623 -0.6443831 + -0.58817515 -0.50711519 -0.37882491 0.14269893 0.17366968 + 0.19788127 0.20061691 0.24517252 0.29947798 0.32297507 + 0.33122142 0.34487933 0.40036696 0.45714098 0.46763967 + 0.58151773 0.62664393 0.62873564 0.64188086 0.67720563 + 0.75135499 0.81731522 0.82903803 0.87093549 0.95748291 + 1.06073497 1.06994602 1.07400308 1.16882538 1.22023958 + 1.2223516 1.22590283 1.33829714 1.37837412 1.43814741 + 1.44666626 1.45696642 1.50416728 1.53010407 1.6134645 + 1.66517561 1.73654757 1.74674515 1.7818644 1.85057958 + 1.87221028 1.92186824 2.23267571 2.31061956 2.31827655 + 2.38280795 2.74322886 2.77536969 2.94281662 2.95068679 + 3.00516969 3.0317708 3.06845416 3.07282261 3.09989487 + 3.10566416 3.14177851 3.18196814 3.20705312 3.3513655 + 3.42708357 3.44172078 3.49415031 3.51427603 3.52668716 + 3.61285457 3.62748463 3.70237341 3.76285738 3.79332198 + 3.92231046 3.98313082 3.99585201 4.02127955 4.02202553 + 4.06428426 4.12846952 4.1900282 4.22625999 4.24975224 + 4.31175187 4.33396471 4.35842859 4.45961342 4.47957096 + 4.55841778 4.66548738 4.68043135 4.81168941 4.86070174 + 4.87871389 4.95021123 4.96390769 5.22377654 5.34009726 + 5.35382031 5.36059092 5.44769071 5.51982946 5.60361268 + 5.72562033 5.78118151 5.81921662 6.18011793 6.29728154 + 6.84513161 24.12184974 24.7593274 ] +multiplicity = 7.4847595e-06 2S+1 = 1.000015 +E1 = -170.24194788189348 Ecoul = 58.724035679399336 +cycle= 4 E= -78.066417793536 delta_E= -6.85e-05 |g|= 0.00206 |ddm|= 0.00979 + CPU time for cycle= 4 0.60 sec, wall time 0.03 sec +diis-norm(errvec)=0.00291265 +diis-c [-5.12254472e-06 4.03261326e-03 -4.02377606e-02 3.55122266e-02 + 1.00069292e+00] + alpha nocc = 8 HOMO = -0.3780081774717 LUMO = 0.143029040281099 + beta nocc = 8 HOMO = -0.377846883888478 LUMO = 0.143115746657486 + alpha mo_energy = +[-11.2291001 -11.22735037 -1.03454663 -0.79205312 -0.64422179 + -0.58786543 -0.50692646 -0.37800818 0.14302904 0.17369421 + 0.19784889 0.20067272 0.2450396 0.2994202 0.32330494 + 0.33121219 0.34537468 0.40070266 0.45728226 0.46800297 + 0.58188149 0.62666452 0.62888392 0.64216883 0.67758584 + 0.75154551 0.81742873 0.82921333 0.87117714 0.95773327 + 1.06106802 1.06998547 1.07414772 1.16903355 1.22058053 + 1.22254854 1.22607656 1.33850414 1.37847332 1.43842531 + 1.44688662 1.45698453 1.5043018 1.53015736 1.61371991 + 1.6653104 1.73742466 1.74689941 1.78187687 1.85101125 + 1.87230527 1.92265015 2.23311535 2.31107393 2.31906367 + 2.38304942 2.74409776 2.7756233 2.94294053 2.95084186 + 3.00527689 3.03197449 3.06885976 3.07358871 3.10060133 + 3.10672148 3.14182502 3.18281263 3.20734923 3.35147401 + 3.42732837 3.44176456 3.49430767 3.51463872 3.52672818 + 3.61289253 3.6279284 3.70273337 3.76322231 3.79349722 + 3.92266329 3.98321323 3.99598926 4.02137191 4.02193655 + 4.06444285 4.12842331 4.18995472 4.22645995 4.24980107 + 4.31166862 4.33421814 4.35848451 4.45969218 4.47946905 + 4.558546 4.66606157 4.68108603 4.81183724 4.86151144 + 4.8789665 4.95020658 4.96407093 5.22398722 5.34017212 + 5.35406087 5.36104225 5.4478806 5.51995311 5.60372934 + 5.72581605 5.78136039 5.81937887 6.18043919 6.29751335 + 6.84561805 24.12318583 24.76068041] + beta mo_energy = +[-11.22897301 -11.22722442 -1.03430153 -0.79181211 -0.64406727 + -0.5877602 -0.50700649 -0.37784688 0.14311575 0.17372303 + 0.1978578 0.20070244 0.2450778 0.29938136 0.32325676 + 0.33116434 0.34541294 0.40060158 0.45726526 0.4681257 + 0.58188163 0.62674685 0.62884319 0.64205849 0.67756066 + 0.75171244 0.8174032 0.82912888 0.87115637 0.95772127 + 1.06109137 1.06988932 1.07411221 1.16894565 1.22053789 + 1.22256153 1.22605604 1.33851445 1.37849736 1.43846464 + 1.44688931 1.45701772 1.50428234 1.53012278 1.61374417 + 1.66531907 1.73751096 1.74694106 1.78194506 1.85117192 + 1.87230082 1.92271634 2.23322883 2.31109816 2.31910333 + 2.38307654 2.74415778 2.77549852 2.94304794 2.95075549 + 3.00518896 3.03190254 3.06900662 3.07368335 3.10066162 + 3.1068181 3.14188146 3.18291195 3.2074014 3.35151454 + 3.42744289 3.44180403 3.49435442 3.51467959 3.52682273 + 3.61282562 3.62802153 3.70271664 3.76321741 3.79347598 + 3.92262012 3.98316869 3.99596388 4.02132281 4.02185694 + 4.06443327 4.12833261 4.18983906 4.22641976 4.2497112 + 4.31158254 4.33418974 4.35840767 4.45962247 4.47938985 + 4.55850268 4.66610276 4.68112076 4.81182759 4.86156254 + 4.87891794 4.9501824 4.9640662 5.22400419 5.34014919 + 5.35408342 5.36104173 5.44790774 5.51996395 5.60374019 + 5.72586098 5.78140397 5.81940902 6.18044009 6.29755572 + 6.84563029 24.12327373 24.76076623] +multiplicity = 3.0493434e-06 2S+1 = 1.0000061 +E1 = -170.23402114407162 Ecoul = 58.71610427467172 +cycle= 5 E= -78.0664224604418 delta_E= -4.67e-06 |g|= 0.000695 |ddm|= 0.00286 + CPU time for cycle= 5 0.45 sec, wall time 0.03 sec +diis-norm(errvec)=0.000983498 +diis-c [-5.75019855e-07 2.26149947e-03 -5.92398049e-04 -5.84886454e-02 + -1.86683143e-01 1.24350269e+00] + alpha nocc = 8 HOMO = -0.377964014040354 LUMO = 0.142999250152649 + beta nocc = 8 HOMO = -0.377881125555721 LUMO = 0.143040958314492 + alpha mo_energy = +[-11.22924727 -11.22749758 -1.03466637 -0.79209423 -0.64432766 + -0.58804666 -0.50707755 -0.37796401 0.14299925 0.17366007 + 0.19782509 0.20063732 0.24500496 0.29937272 0.32322628 + 0.33118088 0.34542466 0.40062176 0.45727484 0.46802542 + 0.5817767 0.62663786 0.62880665 0.64206596 0.67748651 + 0.7514593 0.8173345 0.82913495 0.87111281 0.95762673 + 1.06100398 1.06990136 1.07406973 1.16896341 1.22049373 + 1.2224534 1.22601526 1.33839794 1.37843797 1.4383443 + 1.44680882 1.45691299 1.50423865 1.53007787 1.61365321 + 1.66520386 1.73735602 1.74682651 1.78181338 1.85090106 + 1.87224524 1.92257853 2.23301638 2.31096185 2.31891217 + 2.38296685 2.74391685 2.77548918 2.9428726 2.95074254 + 3.00517145 3.03187277 3.06875674 3.073407 3.10045362 + 3.10653945 3.14176766 3.18265126 3.20724973 3.35138617 + 3.4272701 3.44169689 3.49424242 3.51452513 3.52668111 + 3.61278179 3.62782185 3.7025857 3.76309438 3.79336378 + 3.92250744 3.9831006 3.99588234 4.02125547 4.02184086 + 4.0643344 4.12831624 4.18983897 4.22632685 4.24967531 + 4.31156157 4.3340876 4.3583661 4.4595532 4.47935637 + 4.55842011 4.66592099 4.68093397 4.8117307 4.8613407 + 4.87881622 4.95010558 4.96395368 5.22387201 5.34005737 + 5.35394926 5.36088567 5.44778296 5.51985331 5.60363071 + 5.72572818 5.78126522 5.81927557 6.18030151 6.29740984 + 6.84545795 24.12303504 24.76052639] + beta mo_energy = +[-11.22918128 -11.22743225 -1.03452992 -0.79195739 -0.64423007 + -0.58797925 -0.50710335 -0.37788113 0.14304096 0.17367281 + 0.19782673 0.20065131 0.24502583 0.29935193 0.32320004 + 0.33115268 0.34544415 0.40056856 0.45726551 0.46808962 + 0.58177939 0.62668338 0.62878582 0.64200667 0.67747123 + 0.75155045 0.81732199 0.82908756 0.87109931 0.95762106 + 1.0610166 1.06984882 1.07405066 1.1689149 1.22046912 + 1.22246182 1.22600229 1.33840651 1.37844857 1.43836644 + 1.44681108 1.4569304 1.50422691 1.53005943 1.613665 + 1.66521183 1.73740163 1.74684964 1.78185187 1.85098979 + 1.87224242 1.92261316 2.23307945 2.31097681 2.31893362 + 2.38298146 2.74395112 2.77542664 2.94293294 2.95069973 + 3.00512849 3.03183811 3.0688388 3.07346183 3.10048668 + 3.1065918 3.14180011 3.18270571 3.20727971 3.35141199 + 3.42733159 3.44172102 3.49426783 3.51454804 3.5267328 + 3.61274674 3.62787438 3.70257878 3.76309268 3.79335589 + 3.92248594 3.98307816 3.99587 4.02123008 4.02179901 + 4.06432998 4.12826876 4.18977833 4.22630583 4.24963007 + 4.31151734 4.33407302 4.35832575 4.45951732 4.4793149 + 4.55839719 4.665943 4.68095398 4.81172647 4.8613696 + 4.87879346 4.9500942 4.96395261 5.22388207 5.34004709 + 5.35396359 5.36088639 5.44779905 5.51985999 5.60363884 + 5.72575532 5.78129099 5.81929448 6.18030467 6.29743475 + 6.84546631 24.12308003 24.76057031] +multiplicity = 9.0689001e-07 2S+1 = 1.0000018 +E1 = -170.23469141097277 Ecoul = 58.71677382229613 +cycle= 6 E= -78.0664231797185 delta_E= -7.19e-07 |g|= 0.000292 |ddm|= 0.00114 + CPU time for cycle= 6 0.45 sec, wall time 0.03 sec +diis-norm(errvec)=0.000412265 +diis-c [-6.27649369e-08 -1.51936537e-03 3.28041188e-03 3.05645953e-02 + 3.05562316e-02 -8.05470190e-01 1.74258832e+00] + alpha nocc = 8 HOMO = -0.377892991494258 LUMO = 0.143012242718137 + beta nocc = 8 HOMO = -0.377868280968613 LUMO = 0.143023475327023 + alpha mo_energy = +[-11.22922448 -11.22747519 -1.03463035 -0.79206631 -0.64430815 + -0.58803149 -0.50709191 -0.37789299 0.14301224 0.17366091 + 0.19781822 0.2006357 0.24500353 0.29936073 0.32321102 + 0.33116778 0.34545552 0.4006071 0.45727528 0.46806109 + 0.58177244 0.62665244 0.62879784 0.64204215 0.6774795 + 0.75148896 0.8173252 0.82911734 0.87110962 0.95762221 + 1.06100775 1.06987931 1.07406391 1.16894668 1.22048334 + 1.22245156 1.2260091 1.33839372 1.37844247 1.43835253 + 1.446805 1.45691328 1.50423144 1.53006447 1.61365509 + 1.6651965 1.73738116 1.74682701 1.78181928 1.85093043 + 1.87224259 1.92259567 2.23304117 2.31096539 2.31891375 + 2.38296912 2.74392679 2.77546328 2.94289711 2.95072406 + 3.00515503 3.03185805 3.06878613 3.07342707 3.10046424 + 3.10655931 3.14178234 3.18267256 3.20725996 3.3513995 + 3.4272963 3.44170583 3.49424938 3.51453351 3.52669964 + 3.61276485 3.62784243 3.70257957 3.76309013 3.79335564 + 3.92249437 3.9830891 3.99587523 4.02124138 4.02181726 + 4.06432766 4.12828896 4.18980594 4.22631104 4.2496522 + 4.31153672 4.3340767 4.35834365 4.45953079 4.47932923 + 4.55840119 4.66592296 4.68093628 4.81172392 4.86134768 + 4.87880334 4.95009368 4.9639507 5.22387212 5.34004666 + 5.35395114 5.36087825 5.44778503 5.51985357 5.60363218 + 5.72574103 5.78127537 5.81928292 6.18030533 6.29742145 + 6.84546168 24.12305018 24.76054137] + beta mo_energy = +[-11.22920321 -11.22745414 -1.03458448 -0.79201883 -0.64427077 + -0.58800618 -0.50709133 -0.37786828 0.14302348 0.1736636 + 0.19781749 0.20063918 0.24501033 0.29935415 0.32320271 + 0.33115754 0.34546128 0.40059062 0.45727228 0.4680808 + 0.58177414 0.62666746 0.6287915 0.64202363 0.6774738 + 0.75151766 0.81732191 0.82910162 0.87110439 0.9576206 + 1.06101141 1.06986236 1.07405785 1.16893093 1.22047478 + 1.22245484 1.22600408 1.33839776 1.37844463 1.43835981 + 1.44680611 1.45691826 1.50422706 1.53005866 1.61365835 + 1.66520051 1.73739527 1.7468348 1.78183214 1.85095945 + 1.87224147 1.92260625 2.23306199 2.31097073 2.31892054 + 2.38297379 2.74393854 2.77544562 2.94291754 2.95071223 + 3.00514346 3.03184895 3.0688132 3.07344596 3.1004749 + 3.10657586 3.14179366 3.1826902 3.20727042 3.35140939 + 3.42731553 3.4417147 3.49425746 3.5145412 3.52671613 + 3.61275424 3.62786028 3.70257828 3.76308998 3.79335478 + 3.92248844 3.9830827 3.99587193 4.02123385 4.02180453 + 4.06432662 4.12827461 4.18978759 4.22630474 4.2496393 + 4.31152368 4.33407244 4.35833142 4.45952022 4.47931668 + 4.55839419 4.66592984 4.68094292 4.81172306 4.86135736 + 4.8787977 4.95009079 4.96395104 5.22387583 5.34004437 + 5.35395667 5.360879 5.44779071 5.51985613 5.60363579 + 5.72575093 5.78128469 5.8192902 6.18030753 6.29743022 + 6.84546508 24.12306458 24.76055543] +multiplicity = 9.3535542e-08 2S+1 = 1.0000002 +E1 = -170.2346903025757 Ecoul = 58.71677254762195 +cycle= 7 E= -78.0664233459956 delta_E= -1.66e-07 |g|= 9.57e-05 |ddm|= 0.000585 + CPU time for cycle= 7 0.45 sec, wall time 0.03 sec +diis-norm(errvec)=0.000135351 +diis-c [-3.70712489e-09 7.69391840e-04 -1.81741821e-03 -1.48356759e-02 + -1.29897071e-02 4.66125184e-01 -1.28899781e+00 1.85174604e+00] + alpha nocc = 8 HOMO = -0.377889554378679 LUMO = 0.143017508563134 + beta nocc = 8 HOMO = -0.377886871227865 LUMO = 0.143018470470414 + alpha mo_energy = +[-11.22921181 -11.22746258 -1.03460663 -0.79204002 -0.64428849 + -0.58801269 -0.50708801 -0.37788955 0.14301751 0.17366319 + 0.19781934 0.20063787 0.2450086 0.29936026 0.32320933 + 0.33116406 0.34545192 0.40059934 0.45727343 0.46806683 + 0.58177407 0.62665961 0.62879575 0.64203501 0.67747837 + 0.75150416 0.8173253 0.82911096 0.8711081 0.95762367 + 1.06101017 1.06987304 1.07406159 1.1689401 1.22048089 + 1.2224554 1.22600799 1.33839774 1.37844457 1.43835692 + 1.44680703 1.45691829 1.50423097 1.53006414 1.61365785 + 1.6652007 1.73738696 1.74683219 1.78182681 1.85094514 + 1.87224338 1.92260067 2.23305142 2.31096998 2.31892024 + 2.38297302 2.74393523 2.77545576 2.94290598 2.95071918 + 3.00514946 3.03185428 3.06879981 3.07343785 3.10047161 + 3.10656951 3.14178682 3.18268245 3.20726575 3.3514031 + 3.42730564 3.44170956 3.49425405 3.51453819 3.52670779 + 3.61276116 3.62785088 3.7025808 3.76309184 3.7933564 + 3.92249358 3.98308712 3.99587477 4.02123934 4.02181296 + 4.06432911 4.12828401 4.18979916 4.22631059 4.24964706 + 4.31153175 4.33407676 4.35833963 4.45952791 4.47932558 + 4.55840062 4.66592962 4.6809419 4.81172492 4.86135504 + 4.8788014 4.95009361 4.96395191 5.22387525 5.34004649 + 5.35395421 5.36088132 5.4477882 5.51985592 5.60363355 + 5.72574425 5.781279 5.81928568 6.18030636 6.29742504 + 6.84546433 24.12306009 24.76055114] + beta mo_energy = +[-11.22920921 -11.22746001 -1.03460102 -0.79203402 -0.64428309 + -0.58800954 -0.50708587 -0.37788687 0.14301847 0.1736632 + 0.1978191 0.20063806 0.24500945 0.29935954 0.32320837 + 0.33116258 0.34545255 0.40059752 0.45727308 0.46806904 + 0.58177434 0.62666145 0.62879511 0.64203328 0.67747754 + 0.75150712 0.81732515 0.82910912 0.87110733 0.95762349 + 1.0610104 1.06987106 1.07406086 1.16893832 1.22047977 + 1.22245593 1.22600723 1.33839845 1.37844452 1.43835771 + 1.44680726 1.45691862 1.5042303 1.53006349 1.61365816 + 1.66520149 1.73738854 1.74683325 1.78182839 1.85094858 + 1.87224319 1.92260184 2.23305394 2.31097063 2.31892101 + 2.38297359 2.7439368 2.77545425 2.94290861 2.95071823 + 3.0051486 3.03185369 3.068803 3.07344021 3.10047284 + 3.10657133 3.14178834 3.18268452 3.20726719 3.35140451 + 3.4273077 3.44171077 3.49425493 3.51453917 3.52670957 + 3.61276008 3.62785321 3.70258083 3.7630919 3.79335666 + 3.92249314 3.98308655 3.99587452 4.02123861 4.02181166 + 4.06432908 4.12828256 4.18979732 4.22630998 4.24964591 + 4.31153048 4.33407638 4.3583384 4.4595269 4.47932429 + 4.55839992 4.66593038 4.68094263 4.81172495 4.86135621 + 4.87880112 4.95009342 4.96395209 5.22387582 5.34004644 + 5.35395505 5.36088156 5.44778893 5.51985633 5.60363417 + 5.72574564 5.78128032 5.8192868 6.18030686 6.29742619 + 6.84546485 24.12306189 24.7605529 ] +multiplicity = 1.2183818e-09 2S+1 = 1 +E1 = -170.23469543998593 Ecoul = 58.716777665162326 +cycle= 8 E= -78.0664233658655 delta_E= -1.99e-08 |g|= 1.54e-05 |ddm|= 0.000236 + CPU time for cycle= 8 0.45 sec, wall time 0.03 sec +diis-norm(errvec)=2.17457e-05 +diis-c [-5.96961410e-11 -1.50541208e-04 3.58096733e-04 2.92001762e-03 + 5.34018481e-04 -9.27396883e-02 2.93886530e-01 -5.80773677e-01 + 1.37596524e+00] + alpha nocc = 8 HOMO = -0.377890814773608 LUMO = 0.143019229658872 + beta nocc = 8 HOMO = -0.377890643461991 LUMO = 0.143019203583829 + alpha mo_energy = +[-11.22920843 -11.22745922 -1.03460129 -0.79203536 -0.64428395 + -0.58800962 -0.5070864 -0.37789081 0.14301923 0.17366435 + 0.19782049 0.20063944 0.2450102 0.29936067 0.32321006 + 0.33116423 0.34545068 0.40059934 0.45727319 0.46806756 + 0.58177627 0.62666123 0.62879688 0.64203591 0.67747956 + 0.75150751 0.817327 0.82911139 0.87110875 0.9576252 + 1.06101155 1.06987357 1.0740625 1.16894022 1.2204816 + 1.2224574 1.22600873 1.33840018 1.37844527 1.43835875 + 1.44680863 1.45692019 1.50423184 1.5300654 1.61365919 + 1.66520345 1.73738831 1.74683468 1.78182964 1.85094892 + 1.87224431 1.92260206 2.23305417 2.31097207 2.31892289 + 2.38297471 2.74393846 2.77545736 2.94290883 2.95072058 + 3.00515104 3.0318558 3.06880338 3.07344159 3.10047423 + 3.10657264 3.14178897 3.18268566 3.20726824 3.35140565 + 3.42730779 3.4417119 3.49425614 3.51454052 3.5267102 + 3.61276284 3.62785385 3.70258338 3.76309414 3.79335933 + 3.92249605 3.98308906 3.99587671 4.02124129 4.02181475 + 4.06433121 4.12828598 4.18980108 4.22631284 4.24964939 + 4.31153395 4.33407898 4.35834153 4.45953039 4.47932786 + 4.55840301 4.6659323 4.68094503 4.81172723 4.86135825 + 4.87880422 4.95009618 4.96395432 5.22387781 5.34004927 + 5.35395712 5.36088428 5.44779103 5.51985813 5.60363625 + 5.72574704 5.7812819 5.81928859 6.18030902 6.29742784 + 6.84546729 24.12306287 24.76055392] + beta mo_energy = +[-11.22920831 -11.22745909 -1.0346009 -0.79203495 -0.64428343 + -0.58800943 -0.50708577 -0.37789064 0.1430192 0.17366427 + 0.19782045 0.2006394 0.24501026 0.29936064 0.32320999 + 0.33116409 0.34545073 0.40059927 0.45727316 0.46806767 + 0.58177629 0.62666134 0.62879685 0.64203591 0.67747948 + 0.75150753 0.81732705 0.82911131 0.87110868 0.95762519 + 1.06101151 1.06987349 1.07406245 1.16894016 1.22048152 + 1.22245746 1.22600865 1.33840027 1.37844519 1.43835876 + 1.44680866 1.45692013 1.50423177 1.53006537 1.61365919 + 1.66520356 1.7373884 1.74683476 1.78182972 1.8509491 + 1.87224429 1.92260212 2.23305431 2.3109721 2.31892293 + 2.38297475 2.74393861 2.77545742 2.94290902 2.95072064 + 3.00515112 3.03185589 3.06880354 3.07344173 3.10047429 + 3.10657271 3.14178909 3.18268577 3.20726837 3.35140577 + 3.42730784 3.44171199 3.49425616 3.51454059 3.52671024 + 3.61276283 3.62785403 3.70258342 3.76309416 3.79335943 + 3.9224961 3.98308908 3.99587673 4.02124129 4.02181473 + 4.06433124 4.12828597 4.18980106 4.22631284 4.24964942 + 4.31153395 4.334079 4.35834153 4.4595304 4.47932784 + 4.55840301 4.66593233 4.68094505 4.81172726 4.86135832 + 4.8788043 4.95009621 4.96395436 5.22387787 5.34004932 + 5.35395721 5.36088433 5.44779107 5.51985817 5.60363633 + 5.72574716 5.78128201 5.81928871 6.1803091 6.29742792 + 6.84546734 24.12306296 24.76055401] +multiplicity = 3.6664005e-12 2S+1 = 1 +E1 = -170.23468144040646 Ecoul = 58.71676366515334 +cycle= 9 E= -78.066423366295 delta_E= -4.3e-10 |g|= 1.61e-06 |ddm|= 3.35e-05 + CPU time for cycle= 9 0.60 sec, wall time 0.03 sec + alpha nocc = 8 HOMO = -0.377891287705207 LUMO = 0.143018984682395 + beta nocc = 8 HOMO = -0.377891177390294 LUMO = 0.143018977386261 + alpha mo_energy = +[-11.22920919 -11.22745997 -1.03460161 -0.79203551 -0.64428386 + -0.58800989 -0.50708642 -0.37789129 0.14301898 0.17366422 + 0.19782038 0.20063941 0.24501019 0.29936051 0.32320996 + 0.33116415 0.34545051 0.40059918 0.45727307 0.46806729 + 0.58177616 0.62666116 0.62879669 0.64203564 0.67747935 + 0.75150715 0.81732687 0.82911126 0.8711085 0.95762497 + 1.06101131 1.06987348 1.07406236 1.16894008 1.22048144 + 1.22245715 1.22600856 1.33839999 1.37844501 1.43835845 + 1.44680847 1.4569199 1.50423169 1.53006527 1.61365902 + 1.66520331 1.73738787 1.74683448 1.7818294 1.85094861 + 1.87224417 1.92260166 2.23305386 2.3109717 2.3189225 + 2.3829745 2.743938 2.77545724 2.94290853 2.95072044 + 3.00515094 3.03185566 3.06880292 3.07344113 3.10047385 + 3.10657215 3.14178871 3.18268521 3.20726794 3.35140537 + 3.42730737 3.44171166 3.49425582 3.51454023 3.52670981 + 3.61276273 3.62785353 3.70258312 3.76309388 3.79335912 + 3.92249587 3.98308894 3.99587654 4.02124116 4.02181466 + 4.06433101 4.12828591 4.18980107 4.22631271 4.24964928 + 4.31153388 4.33407879 4.35834147 4.45953031 4.47932782 + 4.55840288 4.66593188 4.68094457 4.81172703 4.86135777 + 4.8788041 4.95009602 4.96395411 5.22387756 5.34004914 + 5.35395688 5.36088401 5.44779075 5.51985788 5.60363604 + 5.72574676 5.78128164 5.81928835 6.18030873 6.2974275 + 6.84546692 24.12306217 24.76055322] + beta mo_energy = +[-11.22920911 -11.2274599 -1.03460139 -0.7920353 -0.64428359 + -0.58800978 -0.50708613 -0.37789118 0.14301898 0.17366418 + 0.19782036 0.2006394 0.24501022 0.29936049 0.32320992 + 0.33116408 0.34545054 0.40059913 0.45727305 0.46806736 + 0.58177618 0.62666122 0.62879668 0.64203564 0.67747931 + 0.75150719 0.81732689 0.82911121 0.87110846 0.95762497 + 1.0610113 1.06987343 1.07406234 1.16894004 1.22048139 + 1.22245718 1.22600852 1.33840004 1.37844498 1.43835846 + 1.44680849 1.45691988 1.50423165 1.53006526 1.61365902 + 1.66520336 1.73738792 1.74683452 1.78182945 1.85094872 + 1.87224416 1.9226017 2.23305394 2.31097172 2.31892253 + 2.38297453 2.74393808 2.77545725 2.94290863 2.95072046 + 3.00515097 3.03185569 3.06880302 3.07344122 3.10047389 + 3.1065722 3.14178878 3.18268528 3.207268 3.35140543 + 3.4273074 3.44171171 3.49425584 3.51454027 3.52670984 + 3.61276272 3.62785363 3.70258314 3.7630939 3.79335917 + 3.92249589 3.98308894 3.99587654 4.02124116 4.02181464 + 4.06433102 4.1282859 4.18980105 4.22631271 4.24964929 + 4.31153387 4.3340788 4.35834146 4.45953031 4.4793278 + 4.55840287 4.6659319 4.68094459 4.81172705 4.86135781 + 4.87880413 4.95009603 4.96395413 5.2238776 5.34004916 + 5.35395693 5.36088404 5.44779077 5.51985791 5.60363608 + 5.72574682 5.7812817 5.81928841 6.18030877 6.29742755 + 6.84546695 24.12306223 24.76055327] +multiplicity = 1.1421974e-12 2S+1 = 1 +E1 = -170.23468433522885 Ecoul = 58.7167665599727 +Extra cycle E= -78.0664233662981 delta_E= -3.03e-12 |g|= 6.13e-07 |ddm|= 3.63e-06 + CPU time for scf_cycle 6.97 sec, wall time 0.48 sec + CPU time for SCF 6.97 sec, wall time 0.48 sec +converged SCF energy = -78.0664233662981 = 1.1421974e-12 2S+1 = 1 +tol 0.0001 toloose 0.01 +max_cycle 50 max_space 12 max_memory 2000 incore True +davidson 0 1 |r|= 3 e= [2.6888501] max|de|= 2.69 lindep= 0.949 +davidson 1 2 |r|= 0.768 e= [2.16849258] max|de|= -0.52 lindep= 0.997 +davidson 2 3 |r|= 0.411 e= [1.70115146] max|de|= -0.467 lindep= 0.997 +davidson 3 4 |r|= 0.689 e= [1.38809997] max|de|= -0.313 lindep= 0.996 +davidson 4 5 |r|= 0.31 e= [0.9819008] max|de|= -0.406 lindep= 0.99 +davidson 5 6 |r|= 0.503 e= [0.76009428] max|de|= -0.222 lindep= 0.97 +davidson 6 7 |r|= 0.157 e= [0.61012684] max|de|= -0.15 lindep= 0.984 +davidson 7 8 |r|= 0.0835 e= [0.59518279] max|de|= -0.0149 lindep= 0.978 +davidson 8 9 |r|= 0.37 e= [0.5733848] max|de|= -0.0218 lindep= 0.879 +davidson 9 10 |r|= 0.382 e= [0.09311757] max|de|= -0.48 lindep= 0.981 +davidson 10 11 |r|= 0.146 e= [0.01825829] max|de|= -0.0749 lindep= 0.97 +davidson 11 12 |r|= 0.0401 e= [0.00966885] max|de|= -0.00859 lindep= 0.986 +davidson 12 1 |r|= 0.0401 e= [0.00966885] max|de|= 8.47e-16 lindep= 0.999 +davidson 13 2 |r|= 0.0208 e= [0.00905132] max|de|= -0.000618 lindep= 0.975 +davidson 14 3 |r|= 0.00606 e= [0.00890528] max|de|= -0.000146 lindep= 0.995 +root 0 converged |r|= 0.00174 e= 0.008888954564890965 max|de|= -1.63e-05 +converged 15 4 |r|= 0.00174 e= [0.00888895] max|de|= -1.63e-05 + wavefunction is stable in the internal stability analysis + +******** ******** +CC2 = 0 +CCSD nocc = (6, 6), nmo = (116, 116) +frozen orbitals 2 +max_cycle = 50 +direct = 0 +conv_tol = 1e-07 +conv_tol_normt = 1e-06 +diis_space = 6 +diis_start_cycle = 0 +diis_start_energy_diff = 1e+09 +max_memory 4000 MB (current use 308 MB) +E1 = -170.23468433522885 Ecoul = 58.7167665599727 +Init t2, MP2 energy = -0.334197388128357 + CPU time for init mp2 0.01 sec, wall time 0.01 sec +Init E_corr(CCSD) = -0.33419738812867 + CPU time for vvvv [0:11] 0.05 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.18 sec, wall time 0.01 sec + CPU time for vvvv [44:55] 0.25 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [66:77] 0.32 sec, wall time 0.02 sec + CPU time for vvvv [77:88] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [88:99] 0.44 sec, wall time 0.03 sec + CPU time for vvvv [99:110] 0.48 sec, wall time 0.03 sec + CPU time for vvvv [0:11] 0.08 sec, wall time 0.00 sec + CPU time for vvvv [11:22] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [44:55] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.28 sec, wall time 0.02 sec + CPU time for vvvv [66:77] 0.33 sec, wall time 0.02 sec + CPU time for vvvv [77:88] 0.38 sec, wall time 0.02 sec + CPU time for vvvv [88:99] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [99:110] 0.45 sec, wall time 0.03 sec + CPU time for vvvv [0:11] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.23 sec, wall time 0.01 sec + CPU time for vvvv [44:55] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [66:77] 0.38 sec, wall time 0.02 sec + CPU time for vvvv [77:88] 0.47 sec, wall time 0.03 sec + CPU time for vvvv [88:99] 0.51 sec, wall time 0.03 sec + CPU time for vvvv [99:110] 0.54 sec, wall time 0.04 sec + CPU time for update t1 t2 16.65 sec, wall time 1.54 sec +DIIS for step 0 +cycle = 1 E_corr(CCSD) = -0.347769726796136 dE = -0.0135723387 norm(t1,t2) = 0.062954 + CPU time for CCSD iter 16.95 sec, wall time 1.56 sec + CPU time for vvvv [0:11] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [11:22] 0.12 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.18 sec, wall time 0.01 sec + CPU time for vvvv [44:55] 0.24 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [66:77] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [77:88] 0.37 sec, wall time 0.02 sec + CPU time for vvvv [88:99] 0.47 sec, wall time 0.03 sec + CPU time for vvvv [99:110] 0.54 sec, wall time 0.03 sec + CPU time for vvvv [0:11] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.18 sec, wall time 0.01 sec + CPU time for vvvv [44:55] 0.24 sec, wall time 0.01 sec + CPU time for vvvv [55:66] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [66:77] 0.31 sec, wall time 0.02 sec + CPU time for vvvv [77:88] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [88:99] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [99:110] 2.71 sec, wall time 0.18 sec + CPU time for vvvv [0:11] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [44:55] 0.28 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.33 sec, wall time 0.02 sec + CPU time for vvvv [66:77] 0.37 sec, wall time 0.02 sec + CPU time for vvvv [77:88] 0.50 sec, wall time 0.03 sec + CPU time for vvvv [88:99] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.57 sec, wall time 0.03 sec + CPU time for update t1 t2 20.76 sec, wall time 1.80 sec +diis-c [-4.45843482e-04 1.00000000e+00] +DIIS for step 1 +cycle = 2 E_corr(CCSD) = -0.35610912658443 dE = -0.00833939979 norm(t1,t2) = 0.021115 + CPU time for CCSD iter 21.07 sec, wall time 1.82 sec + CPU time for vvvv [0:11] 0.05 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.45 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.49 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.65 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.66 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.76 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.19 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.45 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.49 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.67 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.77 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.19 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [33:44] 0.33 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.39 sec, wall time 0.03 sec + CPU time for vvvv [55:66] 0.48 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 2.33 sec, wall time 0.15 sec + CPU time for vvvv [77:88] 1.07 sec, wall time 0.07 sec + CPU time for vvvv [88:99] 0.66 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.55 sec, wall time 0.03 sec + CPU time for update t1 t2 24.35 sec, wall time 2.08 sec +diis-c [-6.01042660e-05 -4.57096166e-01 1.45709617e+00] +DIIS for step 2 +cycle = 3 E_corr(CCSD) = -0.358108776427597 dE = -0.00199964984 norm(t1,t2) = 0.00990277 + CPU time for CCSD iter 24.70 sec, wall time 2.10 sec + CPU time for vvvv [0:11] 0.03 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.15 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.18 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.40 sec, wall time 0.03 sec + CPU time for vvvv [55:66] 0.43 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.49 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.60 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.65 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.71 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.23 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [44:55] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [55:66] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.50 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.59 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.66 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.73 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.22 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.22 sec, wall time 0.02 sec + CPU time for vvvv [33:44] 0.33 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.45 sec, wall time 0.03 sec + CPU time for vvvv [55:66] 0.54 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.61 sec, wall time 0.04 sec + CPU time for vvvv [77:88] 0.73 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.73 sec, wall time 0.05 sec + CPU time for vvvv [99:110] 0.90 sec, wall time 0.06 sec + CPU time for update t1 t2 22.36 sec, wall time 1.95 sec +diis-c [-3.94676792e-06 -1.42633382e-01 3.15157760e-02 1.11111761e+00] +DIIS for step 3 +cycle = 4 E_corr(CCSD) = -0.358996500857684 dE = -0.00088772443 norm(t1,t2) = 0.00316452 + CPU time for CCSD iter 22.69 sec, wall time 1.97 sec + CPU time for vvvv [0:11] 0.03 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.27 sec, wall time 0.02 sec + CPU time for vvvv [33:44] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.37 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.48 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.49 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.55 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.64 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.74 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.18 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.44 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.48 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.54 sec, wall time 0.03 sec + CPU time for vvvv [88:99] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.71 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.06 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.24 sec, wall time 0.02 sec + CPU time for vvvv [33:44] 0.36 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.44 sec, wall time 0.03 sec + CPU time for vvvv [55:66] 0.50 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.63 sec, wall time 0.04 sec + CPU time for vvvv [77:88] 0.76 sec, wall time 0.05 sec + CPU time for vvvv [88:99] 0.81 sec, wall time 0.05 sec + CPU time for vvvv [99:110] 0.95 sec, wall time 0.06 sec + CPU time for update t1 t2 22.71 sec, wall time 1.94 sec +diis-c [-1.42301586e-07 8.96347396e-02 -1.08813306e-01 -4.91149447e-01 + 1.51032801e+00] +DIIS for step 4 +cycle = 5 E_corr(CCSD) = -0.358864417697916 dE = 0.00013208316 norm(t1,t2) = 0.000832587 + CPU time for CCSD iter 23.08 sec, wall time 1.97 sec + CPU time for vvvv [0:11] 0.03 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.56 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.61 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.65 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.71 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.22 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.43 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.50 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.66 sec, wall time 0.04 sec + CPU time for vvvv [0:11] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.18 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [33:44] 0.33 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [55:66] 0.55 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.63 sec, wall time 0.04 sec + CPU time for vvvv [77:88] 0.66 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.79 sec, wall time 0.05 sec + CPU time for vvvv [99:110] 0.86 sec, wall time 0.06 sec + CPU time for update t1 t2 22.57 sec, wall time 1.97 sec +diis-c [-1.19024723e-08 1.06809304e-03 4.25228459e-03 -1.87026736e-02 + -5.71838267e-02 1.07056612e+00] +DIIS for step 5 +cycle = 6 E_corr(CCSD) = -0.358857625299209 dE = 6.79239871e-06 norm(t1,t2) = 0.000126715 + CPU time for CCSD iter 22.97 sec, wall time 2.00 sec + CPU time for vvvv [0:11] 0.03 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.46 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.61 sec, wall time 0.04 sec + CPU time for vvvv [77:88] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.68 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.84 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.12 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.22 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.32 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.40 sec, wall time 0.03 sec + CPU time for vvvv [55:66] 0.45 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.57 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.56 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.72 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.73 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.18 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [33:44] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.47 sec, wall time 0.03 sec + CPU time for vvvv [55:66] 0.53 sec, wall time 0.04 sec + CPU time for vvvv [66:77] 0.66 sec, wall time 0.04 sec + CPU time for vvvv [77:88] 0.76 sec, wall time 0.05 sec + CPU time for vvvv [88:99] 0.91 sec, wall time 0.06 sec + CPU time for vvvv [99:110] 0.98 sec, wall time 0.06 sec + CPU time for update t1 t2 24.73 sec, wall time 2.11 sec +diis-c [-4.50091247e-10 -7.87270926e-03 9.70716480e-03 4.20568778e-02 + -1.27372542e-01 -5.63347052e-02 1.13981591e+00] +DIIS for step 6 +cycle = 7 E_corr(CCSD) = -0.358862689346853 dE = -5.06404764e-06 norm(t1,t2) = 3.73325e-05 + CPU time for CCSD iter 25.28 sec, wall time 2.15 sec + CPU time for vvvv [0:11] 0.03 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.27 sec, wall time 0.02 sec + CPU time for vvvv [33:44] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.47 sec, wall time 0.03 sec + CPU time for vvvv [55:66] 0.54 sec, wall time 0.04 sec + CPU time for vvvv [66:77] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [77:88] 0.61 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.70 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.78 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.25 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.40 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.54 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.63 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.67 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.77 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [33:44] 0.37 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.44 sec, wall time 0.03 sec + CPU time for vvvv [55:66] 0.59 sec, wall time 0.04 sec + CPU time for vvvv [66:77] 0.66 sec, wall time 0.04 sec + CPU time for vvvv [77:88] 0.72 sec, wall time 0.05 sec + CPU time for vvvv [88:99] 0.87 sec, wall time 0.05 sec + CPU time for vvvv [99:110] 0.96 sec, wall time 0.06 sec + CPU time for update t1 t2 24.45 sec, wall time 2.09 sec +diis-c [-3.62465791e-11 1.05424668e+00 -8.82285710e-05 -1.95494988e-04 + 4.21368159e-03 -3.96399307e-02 -1.85367086e-02] +DIIS for step 7 +cycle = 8 E_corr(CCSD) = -0.358862972722 dE = -2.83375147e-07 norm(t1,t2) = 7.31858e-06 + CPU time for CCSD iter 24.87 sec, wall time 2.12 sec + CPU time for vvvv [0:11] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.15 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.37 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.47 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.50 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 1.31 sec, wall time 0.08 sec + CPU time for vvvv [88:99] 0.95 sec, wall time 0.06 sec + CPU time for vvvv [99:110] 0.72 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.10 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.24 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.46 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.50 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.64 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.74 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.22 sec, wall time 0.02 sec + CPU time for vvvv [33:44] 0.33 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.46 sec, wall time 0.03 sec + CPU time for vvvv [55:66] 0.53 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.63 sec, wall time 0.04 sec + CPU time for vvvv [77:88] 0.73 sec, wall time 0.05 sec + CPU time for vvvv [88:99] 0.82 sec, wall time 0.05 sec + CPU time for vvvv [99:110] 0.96 sec, wall time 0.06 sec + CPU time for update t1 t2 24.33 sec, wall time 2.09 sec +diis-c [-3.43549582e-12 -1.27872249e-01 1.14846217e+00 -9.36083890e-05 + 5.26125335e-04 4.22147211e-03 -2.52439104e-02] +DIIS for step 8 +cycle = 9 E_corr(CCSD) = -0.358862824660213 dE = 1.48061787e-07 norm(t1,t2) = 2.16151e-06 + CPU time for CCSD iter 24.73 sec, wall time 2.12 sec + CPU time for vvvv [0:11] 0.03 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.46 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.49 sec, wall time 0.03 sec + CPU time for vvvv [77:88] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.63 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.73 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.06 sec, wall time 0.00 sec + CPU time for vvvv [11:22] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.22 sec, wall time 0.01 sec + CPU time for vvvv [33:44] 0.28 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.41 sec, wall time 0.02 sec + CPU time for vvvv [55:66] 0.53 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.59 sec, wall time 0.04 sec + CPU time for vvvv [77:88] 0.59 sec, wall time 0.04 sec + CPU time for vvvv [88:99] 0.71 sec, wall time 0.04 sec + CPU time for vvvv [99:110] 0.78 sec, wall time 0.05 sec + CPU time for vvvv [0:11] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [11:22] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [22:33] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [33:44] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [44:55] 0.47 sec, wall time 0.03 sec + CPU time for vvvv [55:66] 0.51 sec, wall time 0.03 sec + CPU time for vvvv [66:77] 0.64 sec, wall time 0.04 sec + CPU time for vvvv [77:88] 0.79 sec, wall time 0.05 sec + CPU time for vvvv [88:99] 0.82 sec, wall time 0.05 sec + CPU time for vvvv [99:110] 0.94 sec, wall time 0.06 sec + CPU time for update t1 t2 23.97 sec, wall time 2.06 sec +diis-c [-1.61923949e-13 -9.24096133e-02 -4.72925486e-02 1.13319849e+00 + -3.07637198e-04 2.67451368e-03 4.13679383e-03] +DIIS for step 9 +cycle = 10 E_corr(CCSD) = -0.358862815684656 dE = 8.97555719e-09 norm(t1,t2) = 6.61544e-07 + CPU time for CCSD iter 24.35 sec, wall time 2.09 sec + CPU time for CCSD 230.69 sec, wall time 19.91 sec +UCCSD converged +E(UCCSD) = -78.42528618198271 E_corr = -0.358862815684656 + CPU time for transpose 0:110 0.31 sec, wall time 0.07 sec + CPU time for transpose 0:110 0.30 sec, wall time 0.07 sec + CPU time for transpose 0:110 0.33 sec, wall time 0.07 sec + CPU time for transpose 0:110 0.32 sec, wall time 0.07 sec + CPU time for UCCSD(T) sort_eri 1.27 sec, wall time 0.28 sec +max_memory 2560 MB (1439 MB in use) + CPU time for contract 0:110,0:110 45.67 sec, wall time 2.89 sec + CPU time for contract_aaa 45.67 sec, wall time 2.89 sec +max_memory 2560 MB (1439 MB in use) + CPU time for contract 0:110,0:110 45.52 sec, wall time 2.90 sec + CPU time for contract_bbb 45.52 sec, wall time 2.90 sec + CPU time for contract 0:110,0:110 130.80 sec, wall time 8.30 sec + CPU time for contract_baa 130.80 sec, wall time 8.31 sec + CPU time for contract 0:110,0:110 130.87 sec, wall time 8.30 sec + CPU time for contract_abb 130.88 sec, wall time 8.30 sec + CPU time for UCCSD(T) 354.14 sec, wall time 22.67 sec +UCCSD(T) correction = -0.0148175507069269 +#INFO: **** input file is /home/yrose/ethylene_xyz_tol.py **** +import sys +path = r'\\wsl.localhost\\Ubuntu\\home\\yrose\\pyscf_def2-TZVPP_UHF-CCSDpT.txt' +sys.stdout = open(path, 'w') + +import pyscf, numpy as np +from pyscf import gto, scf, ao2mo, fci, ci, cc +from pyscf.lib import logger + +# Z-matrix for ethylene, C2H4 +# units in Ang, dihedral angle in degrees + +def stable_opt_internal(mf): + log = logger.new_logger(mf) + mo1, _, stable, _ = mf.stability(return_status=True) + cyc = 0 + while (not stable and cyc < 10): + log.note('Try to optimize orbitals until stable, attempt %d' % cyc) + dm1 = mf.make_rdm1(mo1, mf.mo_occ) + mf = mf.run(dm1) + mo1, _, stable, _ = mf.stability(return_status=True) + cyc += 1 + if not stable: + log.note('Stability optimization failed after %d attempts' % cyc) + return mf + +# Z-matrix format +#C2H4 = ''' +#H +#C 1 1.082 +#H 2 1.082 1 117.2 +#C 2 1.329 3 117.2 1 120 +#H 4 1.082 2 117.2 1 120 +#H 4 1.082 2 117.2 1 0''' + +# XYZ coordinates, from: https://github.com/HPQC-LABS/goDatabase/blob/master/benchmark_sets/GW100.txt +# check lines 771 - 777 for ethylene +C2H4 = ''' +C 0.0000 0.0000 0.0000 +C 0.0000 0.0000 1.3290 +H 0.9235 0.0000 -0.5637 +H -0.9235 0.0000 -0.5637 +H 0.9235 0.0000 1.8927 +H -0.9235 0.0000 1.8927''' + +# energy calculation, neutral +eth_mol = pyscf.M(atom = C2H4, basis = 'def2-TZVPP', verbose=9, spin=0, charge=0); +eth_mhf = eth_mol.UHF().set(conv_tol=1e-10,max_cycle=999,direct_scf_tol=1e-14) +eth_mhf = scf.UHF(eth_mol).run(); +eth_mhf = stable_opt_internal(eth_mhf); +eth_mcc = cc.UCCSD(eth_mhf).set(conv_tol=1e-7, frozen=2); +eth_tup = eth_mcc.kernel(); +eth_et = eth_mcc.ccsd_t(); +eth_E = eth_mcc.e_tot + eth_et; + +# energy calculation, ionised +cat_mol = pyscf.M(atom = C2H4, basis = 'def2-TZVPP', verbose=9, spin=1, charge=1); +cat_mhf = cat_mol.UHF().set(conv_tol=1e-10,max_cycle=999,direct_scf_tol=1e-14) +cat_mhf = scf.UHF(cat_mol).run(); +cat_mhf = stable_opt_internal(cat_mhf); +cat_mcc = cc.UCCSD(cat_mhf).set(conv_tol=1e-7, frozen=2); +cat_tup = cat_mcc.kernel(); +cat_et = cat_mcc.ccsd_t(); +cat_E = cat_mcc.e_tot + cat_et; + +E_diff = cat_E - eth_E; + +#neutral UCCSD(T) print out +#print("Neutral mol UCCSD energy (Hartrees) =", eth_mcc.e_tot) +print("Neutral Harding UCCSD(T): ", -78.44008 , "(hartrees)" ) +print("Neutral HPQC UCCSD(T): " , eth_E , "(hartrees)") + +#cation UCCSD(T) print out +#print("Cation mol UCCSD energy (Hartrees) =", cat_mcc.e_tot) +print("Cation Harding UCCSD(T): ", -78.0409 , "(hartrees)") +print("Cation HPQC UCCSD(T): ", cat_E , "(hartrees)") + +print("Ionization Harding: ", 10.666 , "(eV)") +print("Ionization HPQC: " , 27.21138624598*E_diff, "(eV)") +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='rose-laptop', release='5.15.90.1-microsoft-standard-WSL2', version='#1 SMP Fri Jan 27 02:56:13 UTC 2023', machine='x86_64') Threads 16 +Python 3.10.6 (main, Mar 10 2023, 10:55:28) [GCC 11.3.0] +numpy 1.24.2 scipy 1.10.1 +Date: Mon Apr 24 22:52:29 2023 +PySCF version 2.2.0 +PySCF path /home/yrose/virtualenv_chemistry3.6/lib/python3.10/site-packages/pyscf + +[ENV] PYSCF_INC_DIR :/home/yrose/libcint +[CONFIG] DEBUG = False +[CONFIG] MAX_MEMORY = 4000 +[CONFIG] TMPDIR = . +[CONFIG] UNIT = angstrom +[CONFIG] VERBOSE = 3 +[CONFIG] conf_file = None +[INPUT] verbose = 9 +[INPUT] max_memory = 4000 +[INPUT] num. atoms = 6 +[INPUT] num. electrons = 15 +[INPUT] charge = 1 +[INPUT] spin (= nelec alpha-beta = 2S) = 1 +[INPUT] symmetry False subgroup None +[INPUT] Mole.unit = angstrom +[INPUT] Symbol X Y Z unit X Y Z unit Magmom +[INPUT] 1 C 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] 2 C 0.000000000000 0.000000000000 1.329000000000 AA 0.000000000000 0.000000000000 2.511446019547 Bohr 0.0 +[INPUT] 3 H 0.923500000000 0.000000000000 -0.563700000000 AA 1.745162076036 0.000000000000 -1.065238616417 Bohr 0.0 +[INPUT] 4 H -0.923500000000 0.000000000000 -0.563700000000 AA -1.745162076036 0.000000000000 -1.065238616417 Bohr 0.0 +[INPUT] 5 H 0.923500000000 0.000000000000 1.892700000000 AA 1.745162076036 0.000000000000 3.576684635964 Bohr 0.0 +[INPUT] 6 H -0.923500000000 0.000000000000 1.892700000000 AA -1.745162076036 0.000000000000 3.576684635964 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] H +[INPUT] 0 0 [3 /1 ] 34.061341 0.0060251978 + 5.1235746 0.045021094 + 1.1646626 0.20189726 +[INPUT] 0 0 [1 /1 ] 0.32723041 1 +[INPUT] 0 0 [1 /1 ] 0.10307241 1 +[INPUT] 1 0 [1 /1 ] 1.407 1 +[INPUT] 1 0 [1 /1 ] 0.388 1 +[INPUT] 2 0 [1 /1 ] 1.057 1 +[INPUT] C +[INPUT] 0 0 [6 /1 ] 13575.349682 0.00022245814352 + 2035.233368 0.0017232738252 + 463.22562359 0.0089255715314 + 131.20019598 0.035727984502 + 42.853015891 0.11076259931 + 15.584185766 0.24295627626 +[INPUT] 0 0 [2 /1 ] 6.2067138508 0.41440263448 + 2.5764896527 0.23744968655 +[INPUT] 0 0 [1 /1 ] 0.57696339419 1 +[INPUT] 0 0 [1 /1 ] 0.22972831358 1 +[INPUT] 0 0 [1 /1 ] 0.095164440028 1 +[INPUT] 1 0 [4 /1 ] 34.697232244 0.0053333657805 + 7.9582622826 0.035864109092 + 2.3780826883 0.14215873329 + 0.81433208183 0.34270471845 +[INPUT] 1 0 [1 /1 ] 0.28887547253 1 +[INPUT] 1 0 [1 /1 ] 0.10056823671 1 +[INPUT] 2 0 [1 /1 ] 1.097 1 +[INPUT] 2 0 [1 /1 ] 0.318 1 +[INPUT] 3 0 [1 /1 ] 0.761 1 + +nuclear repulsion = 33.4514944089581 +number of shells = 46 +number of NR pGTOs = 156 +number of NR cGTOs = 118 +basis = def2-TZVPP +ecp = {} +bas 0, expnt(s) = [13575.349682 2035.233368 463.22562359 131.20019598 + 42.85301589 15.58418577] +bas 1, expnt(s) = [6.20671385 2.57648965] +bas 2, expnt(s) = [0.57696339] +bas 3, expnt(s) = [0.22972831] +bas 4, expnt(s) = [0.09516444] +bas 5, expnt(s) = [34.69723224 7.95826228 2.37808269 0.81433208] +bas 6, expnt(s) = [0.28887547] +bas 7, expnt(s) = [0.10056824] +bas 8, expnt(s) = [1.097] +bas 9, expnt(s) = [0.318] +bas 10, expnt(s) = [0.761] +bas 11, expnt(s) = [13575.349682 2035.233368 463.22562359 131.20019598 + 42.85301589 15.58418577] +bas 12, expnt(s) = [6.20671385 2.57648965] +bas 13, expnt(s) = [0.57696339] +bas 14, expnt(s) = [0.22972831] +bas 15, expnt(s) = [0.09516444] +bas 16, expnt(s) = [34.69723224 7.95826228 2.37808269 0.81433208] +bas 17, expnt(s) = [0.28887547] +bas 18, expnt(s) = [0.10056824] +bas 19, expnt(s) = [1.097] +bas 20, expnt(s) = [0.318] +bas 21, expnt(s) = [0.761] +bas 22, expnt(s) = [34.061341 5.1235746 1.1646626] +bas 23, expnt(s) = [0.32723041] +bas 24, expnt(s) = [0.10307241] +bas 25, expnt(s) = [1.407] +bas 26, expnt(s) = [0.388] +bas 27, expnt(s) = [1.057] +bas 28, expnt(s) = [34.061341 5.1235746 1.1646626] +bas 29, expnt(s) = [0.32723041] +bas 30, expnt(s) = [0.10307241] +bas 31, expnt(s) = [1.407] +bas 32, expnt(s) = [0.388] +bas 33, expnt(s) = [1.057] +bas 34, expnt(s) = [34.061341 5.1235746 1.1646626] +bas 35, expnt(s) = [0.32723041] +bas 36, expnt(s) = [0.10307241] +bas 37, expnt(s) = [1.407] +bas 38, expnt(s) = [0.388] +bas 39, expnt(s) = [1.057] +bas 40, expnt(s) = [34.061341 5.1235746 1.1646626] +bas 41, expnt(s) = [0.32723041] +bas 42, expnt(s) = [0.10307241] +bas 43, expnt(s) = [1.407] +bas 44, expnt(s) = [0.388] +bas 45, expnt(s) = [1.057] +CPU time: 775.31 +arg.atm = [[ 6 20 1 23 0 0] + [ 6 24 1 27 0 0] + [ 1 28 1 31 0 0] + [ 1 32 1 35 0 0] + [ 1 36 1 39 0 0] + [ 1 40 1 43 0 0]] +arg.bas = [[ 0 0 6 1 0 60 66 0] + [ 0 0 2 1 0 72 74 0] + [ 0 0 1 1 0 76 77 0] + [ 0 0 1 1 0 78 79 0] + [ 0 0 1 1 0 80 81 0] + [ 0 1 4 1 0 82 86 0] + [ 0 1 1 1 0 90 91 0] + [ 0 1 1 1 0 92 93 0] + [ 0 2 1 1 0 94 95 0] + [ 0 2 1 1 0 96 97 0] + [ 0 3 1 1 0 98 99 0] + [ 1 0 6 1 0 60 66 0] + [ 1 0 2 1 0 72 74 0] + [ 1 0 1 1 0 76 77 0] + [ 1 0 1 1 0 78 79 0] + [ 1 0 1 1 0 80 81 0] + [ 1 1 4 1 0 82 86 0] + [ 1 1 1 1 0 90 91 0] + [ 1 1 1 1 0 92 93 0] + [ 1 2 1 1 0 94 95 0] + [ 1 2 1 1 0 96 97 0] + [ 1 3 1 1 0 98 99 0] + [ 2 0 3 1 0 44 47 0] + [ 2 0 1 1 0 50 51 0] + [ 2 0 1 1 0 52 53 0] + [ 2 1 1 1 0 54 55 0] + [ 2 1 1 1 0 56 57 0] + [ 2 2 1 1 0 58 59 0] + [ 3 0 3 1 0 44 47 0] + [ 3 0 1 1 0 50 51 0] + [ 3 0 1 1 0 52 53 0] + [ 3 1 1 1 0 54 55 0] + [ 3 1 1 1 0 56 57 0] + [ 3 2 1 1 0 58 59 0] + [ 4 0 3 1 0 44 47 0] + [ 4 0 1 1 0 50 51 0] + [ 4 0 1 1 0 52 53 0] + [ 4 1 1 1 0 54 55 0] + [ 4 1 1 1 0 56 57 0] + [ 4 2 1 1 0 58 59 0] + [ 5 0 3 1 0 44 47 0] + [ 5 0 1 1 0 50 51 0] + [ 5 0 1 1 0 52 53 0] + [ 5 1 1 1 0 54 55 0] + [ 5 1 1 1 0 56 57 0] + [ 5 2 1 1 0 58 59 0]] +arg.env = [ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 2.51144602e+00 0.00000000e+00 + 1.74516208e+00 0.00000000e+00 -1.06523862e+00 0.00000000e+00 + -1.74516208e+00 0.00000000e+00 -1.06523862e+00 0.00000000e+00 + 1.74516208e+00 0.00000000e+00 3.57668464e+00 0.00000000e+00 + -1.74516208e+00 0.00000000e+00 3.57668464e+00 0.00000000e+00 + 3.40613410e+01 5.12357460e+00 1.16466260e+00 9.06184461e-01 + 1.63547849e+00 2.41451283e+00 3.27230410e-01 1.09308835e+00 + 1.03072410e-01 4.59591351e-01 1.40700000e+00 4.47045795e+00 + 3.88000000e-01 8.93354953e-01 1.05700000e+00 2.87515071e+00 + 1.35753497e+04 2.03523337e+03 4.63225624e+02 1.31200196e+02 + 4.28530159e+01 1.55841858e+01 1.92697864e+00 3.59650174e+00 + 6.13826718e+00 9.53948002e+00 1.27774593e+01 1.31252182e+01 + 6.20671385e+00 2.57648965e+00 6.51679555e+00 1.93111527e+00 + 5.76963394e-01 1.67253887e+00 2.29728314e-01 8.38351060e-01 + 9.51644400e-02 4.32883514e-01 3.46972322e+01 7.95826228e+00 + 2.37808269e+00 8.14332082e-01 2.78276332e+00 2.97022408e+00 + 2.60113919e+00 1.64258697e+00 2.88875473e-01 6.17835315e-01 + 1.00568237e-01 1.65219170e-01 1.09700000e+00 3.06825171e+00 + 3.18000000e-01 3.51379844e-01 7.61000000e-01 1.06690522e+00] +ecpbas = [] + + +******** ******** +method = UHF +initial guess = minao +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF max_cycles = 50 +direct_scf = True +direct_scf_tol = 1e-13 +chkfile to save SCF result = /home/yrose/tmp3_j1yi3q +max_memory 4000 MB (current use 481 MB) +number electrons alpha = 8 beta = 7 +Set gradient conv threshold to 3.16228e-05 +Nelec from initial guess = (7.999604103951314, 7.999604103951314) +E1 = -169.1461473556366 Ecoul = 57.52469795673001 +init E= -78.1699549899485 +cond(S) = 39538.59035298301 + CPU time for initialize scf 2.62 sec, wall time 0.18 sec + alpha nocc = 8 HOMO = -0.28818844520824 LUMO = 0.0413101126814781 + beta nocc = 7 HOMO = -0.38381021067101 LUMO = -0.28818844520824 + +WARN: system HOMO -0.28818844520824 >= system LUMO -0.28818844520824 + + alpha mo_energy = +[-11.32275368 -11.31809932 -1.40120017 -0.8859435 -0.59603205 + -0.4759107 -0.38381021 -0.28818845 0.04131011 0.13636042 + 0.16149806 0.16913114 0.23988041 0.28988623 0.30576177 + 0.31633401 0.31979252 0.37808332 0.41198873 0.44070818 + 0.52465736 0.55827271 0.56454082 0.60176357 0.64563156 + 0.67972249 0.76268156 0.80304065 0.83456666 0.92213004 + 1.02550303 1.04563293 1.04872369 1.13813965 1.1830952 + 1.19016194 1.19574456 1.30903256 1.34313553 1.39147896 + 1.39758553 1.4305545 1.4819498 1.50769393 1.58026674 + 1.62259146 1.6749001 1.69636148 1.73168405 1.79038665 + 1.85046583 1.86288375 2.1789849 2.2514719 2.25496646 + 2.34803493 2.66578303 2.71767404 2.87805475 2.90101146 + 2.95167856 2.97741927 2.99346946 2.99865192 3.02895105 + 3.03690009 3.08181399 3.10933005 3.14441066 3.28311858 + 3.36464352 3.38362249 3.43496618 3.45526884 3.46329909 + 3.56286756 3.56881538 3.64420119 3.70705443 3.72906502 + 3.86593345 3.93617107 3.94834857 3.9771381 3.97721346 + 4.01450298 4.08437222 4.15074186 4.18537596 4.19068971 + 4.26575463 4.2807299 4.31853814 4.41833325 4.44396489 + 4.51390492 4.59908173 4.6041214 4.75847606 4.77839426 + 4.8179551 4.89947055 4.91018214 5.1646657 5.2869262 + 5.29127463 5.29450215 5.38153708 5.46215443 5.53888339 + 5.65123161 5.7104826 5.74808736 6.1066832 6.2204543 + 6.76513317 24.04731688 24.68317419] + beta mo_energy = +[-11.32275368 -11.31809932 -1.40120017 -0.8859435 -0.59603205 + -0.4759107 -0.38381021 -0.28818845 0.04131011 0.13636042 + 0.16149806 0.16913114 0.23988041 0.28988623 0.30576177 + 0.31633401 0.31979252 0.37808332 0.41198873 0.44070818 + 0.52465736 0.55827271 0.56454082 0.60176357 0.64563156 + 0.67972249 0.76268156 0.80304065 0.83456666 0.92213004 + 1.02550303 1.04563293 1.04872369 1.13813965 1.1830952 + 1.19016194 1.19574456 1.30903256 1.34313553 1.39147896 + 1.39758553 1.4305545 1.4819498 1.50769393 1.58026674 + 1.62259146 1.6749001 1.69636148 1.73168405 1.79038665 + 1.85046583 1.86288375 2.1789849 2.2514719 2.25496646 + 2.34803493 2.66578303 2.71767404 2.87805475 2.90101146 + 2.95167856 2.97741927 2.99346946 2.99865192 3.02895105 + 3.03690009 3.08181399 3.10933005 3.14441066 3.28311858 + 3.36464352 3.38362249 3.43496618 3.45526884 3.46329909 + 3.56286756 3.56881538 3.64420119 3.70705443 3.72906502 + 3.86593345 3.93617107 3.94834857 3.9771381 3.97721346 + 4.01450298 4.08437222 4.15074186 4.18537596 4.19068971 + 4.26575463 4.2807299 4.31853814 4.41833325 4.44396489 + 4.51390492 4.59908173 4.6041214 4.75847606 4.77839426 + 4.8179551 4.89947055 4.91018214 5.1646657 5.2869262 + 5.29127463 5.29450215 5.38153708 5.46215443 5.53888339 + 5.65123161 5.7104826 5.74808736 6.1066832 6.2204543 + 6.76513317 24.04731688 24.68317419] +multiplicity = 0.75 2S+1 = 2 +E1 = -163.19906880389593 Ecoul = 52.09243106190698 +cycle= 1 E= -77.6551433330308 delta_E= 0.515 |g|= 0.336 |ddm|= 1.08 + CPU time for cycle= 1 0.42 sec, wall time 0.04 sec +diis-norm(errvec)=0.475506 +diis-c [-0.22610626 1. ] + alpha nocc = 8 HOMO = -0.845672195635492 LUMO = -0.256676262045101 + beta nocc = 7 HOMO = -0.864030868784352 LUMO = -0.390858719299171 + alpha mo_energy = +[-11.78906501 -11.78734195 -1.52316766 -1.18858798 -1.04128203 + -1.00298062 -0.87287544 -0.8456722 -0.25667626 -0.07362215 + -0.05010552 -0.03425948 0.02798874 0.03973572 0.04791549 + 0.05984465 0.09259072 0.11351467 0.15824388 0.19255927 + 0.28670462 0.31372351 0.32045145 0.32544006 0.36410583 + 0.39535379 0.50585526 0.50940017 0.51171202 0.6300491 + 0.70999304 0.76545626 0.78986322 0.85986541 0.8884431 + 0.89698986 0.90836854 1.01208328 1.04327295 1.08445348 + 1.08924065 1.16855659 1.20580741 1.23624384 1.27575459 + 1.28675934 1.34412152 1.4155873 1.44466978 1.45670857 + 1.48174724 1.57364213 1.83440925 1.87394636 1.92529134 + 2.04755321 2.27510247 2.4222533 2.52887792 2.60737361 + 2.6120474 2.6421151 2.64693489 2.66076517 2.66304993 + 2.70109342 2.74082394 2.74915478 2.79323028 2.96771243 + 3.00807151 3.07488514 3.09063036 3.11616964 3.12299807 + 3.21011798 3.28401557 3.32205052 3.37345334 3.42759204 + 3.55384384 3.63988146 3.64589329 3.68420015 3.69179268 + 3.70096289 3.79554312 3.87524701 3.88223047 3.89944165 + 3.96815277 3.98654176 4.02313633 4.1343596 4.17050446 + 4.21355022 4.23392968 4.25804164 4.41177642 4.44419795 + 4.51964125 4.60391673 4.61133817 4.83318969 4.95597678 + 4.9784419 4.98746361 5.07061624 5.13326007 5.23010714 + 5.33095776 5.40025416 5.43989875 5.78689828 5.89618977 + 6.44070387 23.58215502 24.2174114 ] + beta mo_energy = +[-11.78066855 -11.77931304 -1.45155686 -1.16177853 -1.0271082 + -0.98752736 -0.86403087 -0.39085872 -0.14581758 -0.06819728 + -0.04592254 -0.02693261 0.04150524 0.06207604 0.06331766 + 0.08269783 0.09535542 0.11947513 0.18983099 0.2073966 + 0.29030378 0.33886743 0.34007219 0.35468104 0.36770883 + 0.40079468 0.51640854 0.52542496 0.54058845 0.64295802 + 0.73451084 0.77044888 0.79138904 0.87381408 0.89991161 + 0.91172125 0.92177729 1.01976572 1.0570073 1.09613686 + 1.09894996 1.17012098 1.21255993 1.24126788 1.29056645 + 1.33340917 1.3475619 1.42310718 1.4497236 1.46361222 + 1.5181349 1.57847001 1.84392904 1.90187419 1.9317506 + 2.05781942 2.3076334 2.42863994 2.54671827 2.61283713 + 2.63219656 2.65196348 2.66731745 2.66742274 2.68413492 + 2.70691102 2.75661821 2.76167943 2.8116195 2.97164519 + 3.02403501 3.07779571 3.10499629 3.12962523 3.13464149 + 3.22525562 3.28699439 3.32933516 3.3853174 3.43054324 + 3.56161258 3.64608437 3.6486439 3.68725844 3.69575475 + 3.70787691 3.79994413 3.87761536 3.88716262 3.90187331 + 3.97474197 3.98826486 4.02817879 4.13621808 4.17149009 + 4.21861362 4.24770301 4.26322608 4.42211931 4.45158336 + 4.52263571 4.60714233 4.61370403 4.84253427 4.96613075 + 4.98083161 4.9905049 5.07342179 5.14082131 5.2337969 + 5.33345718 5.40273394 5.44256991 5.79017613 5.89912619 + 6.44361318 23.58725171 24.22240797] +multiplicity = 0.75163602 2S+1 = 2.0016354 +E1 = -165.49679918699604 Ecoul = 54.31374208007257 +cycle= 2 E= -77.7315626979654 delta_E= -0.0764 |g|= 0.117 |ddm|= 0.303 + CPU time for cycle= 2 0.61 sec, wall time 0.04 sec +diis-norm(errvec)=0.165499 +diis-c [-0.01736513 0.17975263 0.82024737] + alpha nocc = 8 HOMO = -0.753512653212516 LUMO = -0.171472324758253 + beta nocc = 7 HOMO = -0.803913288783446 LUMO = -0.289623877123941 + alpha mo_energy = +[-1.15677842e+01 -1.15658920e+01 -1.40156665e+00 -1.11306868e+00 + -9.65534167e-01 -9.13182554e-01 -8.09956125e-01 -7.53512653e-01 + -1.71472325e-01 -4.83299054e-02 -1.82493603e-02 -1.28721468e-02 + 5.16524427e-02 6.28490114e-02 7.82987758e-02 8.07080510e-02 + 1.14432391e-01 1.45811412e-01 1.95871203e-01 2.18908433e-01 + 3.25664092e-01 3.64558640e-01 3.71375894e-01 3.72597427e-01 + 3.93042747e-01 4.60144339e-01 5.48061220e-01 5.49284802e-01 + 5.62420449e-01 6.75334708e-01 7.64562100e-01 8.02684780e-01 + 8.12807232e-01 8.94474413e-01 9.31780123e-01 9.38124175e-01 + 9.43282249e-01 1.05696939e+00 1.08539106e+00 1.14736199e+00 + 1.15304370e+00 1.19279365e+00 1.23252788e+00 1.26402135e+00 + 1.31638718e+00 1.39090790e+00 1.39320423e+00 1.46409186e+00 + 1.49870780e+00 1.54491512e+00 1.58113910e+00 1.60127798e+00 + 1.91839863e+00 1.96965002e+00 2.00619691e+00 2.09447798e+00 + 2.38857950e+00 2.47510941e+00 2.61810318e+00 2.65271233e+00 + 2.71079999e+00 2.72115711e+00 2.75170518e+00 2.75356877e+00 + 2.75487415e+00 2.75649164e+00 2.82573005e+00 2.84294330e+00 + 2.87753530e+00 3.04460533e+00 3.10210577e+00 3.14294652e+00 + 3.17024067e+00 3.19477368e+00 3.21019300e+00 3.30264717e+00 + 3.31955627e+00 3.39228402e+00 3.44315927e+00 3.49206883e+00 + 3.61197155e+00 3.68928904e+00 3.69556769e+00 3.72420370e+00 + 3.72718428e+00 3.75589893e+00 3.83194431e+00 3.90019532e+00 + 3.92378310e+00 3.95393570e+00 4.02156923e+00 4.02208019e+00 + 4.06150015e+00 4.17073147e+00 4.19574439e+00 4.25477964e+00 + 4.32612400e+00 4.36070669e+00 4.50142490e+00 4.52785288e+00 + 4.57743997e+00 4.65340206e+00 4.66634730e+00 4.90498799e+00 + 5.03270252e+00 5.04127149e+00 5.05212093e+00 5.14396688e+00 + 5.20210205e+00 5.29939629e+00 5.41927536e+00 5.47874706e+00 + 5.51657985e+00 5.86779058e+00 5.98571458e+00 6.53045620e+00 + 2.37885869e+01 2.44258859e+01] + beta mo_energy = +[-1.15584764e+01 -1.15569893e+01 -1.32629227e+00 -1.08755234e+00 + -9.53407233e-01 -8.98542099e-01 -8.03913289e-01 -2.89623877e-01 + -7.32500201e-02 -4.38325829e-02 -1.50953438e-02 -6.74007620e-03 + 5.30809562e-02 7.89378507e-02 9.06936641e-02 1.15565035e-01 + 1.28298232e-01 1.50139647e-01 2.28810518e-01 2.43837920e-01 + 3.29483734e-01 3.79445488e-01 3.93618388e-01 3.96233394e-01 + 4.09662472e-01 4.70206601e-01 5.53532043e-01 5.61753406e-01 + 5.97199111e-01 6.89100789e-01 7.89640575e-01 8.06291326e-01 + 8.13366293e-01 9.08347075e-01 9.48279498e-01 9.52516650e-01 + 9.56821316e-01 1.06457583e+00 1.10058225e+00 1.15389483e+00 + 1.16549982e+00 1.19379698e+00 1.23863388e+00 1.26827130e+00 + 1.33240627e+00 1.39442855e+00 1.44910665e+00 1.47276023e+00 + 1.50437179e+00 1.55237978e+00 1.60558144e+00 1.62349995e+00 + 1.92798351e+00 2.00138731e+00 2.01237644e+00 2.10593623e+00 + 2.42647674e+00 2.48026628e+00 2.63549416e+00 2.65735074e+00 + 2.71395946e+00 2.73911702e+00 2.75589048e+00 2.76083379e+00 + 2.78096161e+00 2.78415636e+00 2.83748631e+00 2.86577066e+00 + 2.89712555e+00 3.04783205e+00 3.11917271e+00 3.14503159e+00 + 3.18469546e+00 3.20871311e+00 3.22110020e+00 3.31997071e+00 + 3.32207193e+00 3.39934628e+00 3.45579492e+00 3.49467054e+00 + 3.62130915e+00 3.69166521e+00 3.70070713e+00 3.72740631e+00 + 3.73039710e+00 3.76319248e+00 3.83580148e+00 3.90181197e+00 + 3.92964731e+00 3.95507475e+00 4.02281591e+00 4.02979659e+00 + 4.06560835e+00 4.17256636e+00 4.19615193e+00 4.26069731e+00 + 4.34275928e+00 4.36641132e+00 4.50974615e+00 4.53882545e+00 + 4.58036892e+00 4.65656403e+00 4.66846171e+00 4.91545222e+00 + 5.04434262e+00 5.04478810e+00 5.05428926e+00 5.14679764e+00 + 5.21016436e+00 5.30314394e+00 5.42162350e+00 5.48120219e+00 + 5.51921155e+00 5.87082310e+00 5.98858037e+00 6.53329026e+00 + 2.37942833e+01 2.44314917e+01] +multiplicity = 0.7529136 2S+1 = 2.0029115 +E1 = -165.036758141408 Ecoul = 53.84748338174238 +cycle= 3 E= -77.7377803507075 delta_E= -0.00622 |g|= 0.022 |ddm|= 0.0856 + CPU time for cycle= 3 0.62 sec, wall time 0.04 sec +diis-norm(errvec)=0.0310615 +diis-c [-3.40393099e-04 -6.39856619e-02 -1.21825119e-01 1.18581078e+00] + alpha nocc = 8 HOMO = -0.755381295064672 LUMO = -0.167492256327269 + beta nocc = 7 HOMO = -0.80343892213414 LUMO = -0.285163316168559 + alpha mo_energy = +[-1.15753843e+01 -1.15735142e+01 -1.39964135e+00 -1.10737148e+00 + -9.62652074e-01 -9.13077061e-01 -8.07790236e-01 -7.55381295e-01 + -1.67492256e-01 -4.49611829e-02 -1.47814669e-02 -9.17896857e-03 + 5.31771230e-02 6.48018921e-02 8.09793331e-02 8.21042656e-02 + 1.18067863e-01 1.49214507e-01 1.97275895e-01 2.20923564e-01 + 3.28486806e-01 3.68802563e-01 3.74841054e-01 3.77079404e-01 + 3.94701188e-01 4.62964420e-01 5.53271375e-01 5.53841301e-01 + 5.65785737e-01 6.78541424e-01 7.67074153e-01 8.07074474e-01 + 8.18158488e-01 8.98866644e-01 9.35063159e-01 9.40861812e-01 + 9.47179470e-01 1.06013325e+00 1.08926896e+00 1.15150612e+00 + 1.15539790e+00 1.19764785e+00 1.23602161e+00 1.26814759e+00 + 1.31925009e+00 1.39335810e+00 1.39477332e+00 1.46842193e+00 + 1.50327077e+00 1.54630931e+00 1.58160335e+00 1.60464526e+00 + 1.92071962e+00 1.97046920e+00 2.00836120e+00 2.09730184e+00 + 2.38977909e+00 2.48353096e+00 2.62442593e+00 2.66069584e+00 + 2.71969085e+00 2.72507276e+00 2.75367998e+00 2.75462281e+00 + 2.75713104e+00 2.76321716e+00 2.83311748e+00 2.84481984e+00 + 2.88278944e+00 3.05279307e+00 3.10617997e+00 3.15032351e+00 + 3.17631655e+00 3.19958127e+00 3.21621388e+00 3.30666676e+00 + 3.32834068e+00 3.39838852e+00 3.44867193e+00 3.50005907e+00 + 3.61887765e+00 3.69745662e+00 3.70236966e+00 3.73233529e+00 + 3.73659437e+00 3.76254437e+00 3.84149437e+00 3.91032434e+00 + 3.93057736e+00 3.96381243e+00 4.02923617e+00 4.03175368e+00 + 4.06992665e+00 4.17898644e+00 4.20483393e+00 4.26223413e+00 + 4.32910476e+00 4.36392962e+00 4.50867869e+00 4.52969049e+00 + 4.58599583e+00 4.66190182e+00 4.67348813e+00 4.91167524e+00 + 5.03841870e+00 5.04964177e+00 5.05859678e+00 5.15107909e+00 + 5.20944954e+00 5.30774667e+00 5.42692423e+00 5.48630770e+00 + 5.52468357e+00 5.87561682e+00 5.99331254e+00 6.53678130e+00 + 2.37819921e+01 2.44192599e+01] + beta mo_energy = +[-1.15661856e+01 -1.15646978e+01 -1.32328837e+00 -1.08172709e+00 + -9.51404474e-01 -9.01034959e-01 -8.03438922e-01 -2.85163316e-01 + -6.86552993e-02 -4.05051621e-02 -1.19255486e-02 -2.95631100e-03 + 5.46329892e-02 8.13200088e-02 9.22469367e-02 1.18627180e-01 + 1.29784317e-01 1.52726750e-01 2.30514557e-01 2.46283666e-01 + 3.31737877e-01 3.83964585e-01 3.98035207e-01 3.99107881e-01 + 4.14149348e-01 4.72850392e-01 5.57495527e-01 5.66741120e-01 + 6.01731469e-01 6.92500465e-01 7.92410536e-01 8.10136503e-01 + 8.17970994e-01 9.12379097e-01 9.52044876e-01 9.55359486e-01 + 9.60719764e-01 1.06782723e+00 1.10461766e+00 1.15793207e+00 + 1.16764262e+00 1.19825253e+00 1.24201111e+00 1.27204825e+00 + 1.33600410e+00 1.39792785e+00 1.44914243e+00 1.47726795e+00 + 1.50893854e+00 1.55418375e+00 1.60892221e+00 1.62398971e+00 + 1.93088455e+00 2.00399257e+00 2.01409165e+00 2.10911828e+00 + 2.42876688e+00 2.48769648e+00 2.64222020e+00 2.66471435e+00 + 2.72205245e+00 2.74370296e+00 2.75821527e+00 2.76631899e+00 + 2.78385180e+00 2.78508043e+00 2.84491895e+00 2.86756861e+00 + 2.90291660e+00 3.05569149e+00 3.12360958e+00 3.15202587e+00 + 3.19092920e+00 3.21377035e+00 3.22736127e+00 3.32412378e+00 + 3.33040733e+00 3.40501708e+00 3.46138800e+00 3.50205807e+00 + 3.62788766e+00 3.69942928e+00 3.70736392e+00 3.73514180e+00 + 3.73930080e+00 3.76978828e+00 3.84477502e+00 3.91125040e+00 + 3.93618699e+00 3.96410619e+00 4.03224124e+00 4.03684626e+00 + 4.07361360e+00 4.18023488e+00 4.20468479e+00 4.26795460e+00 + 4.34602688e+00 4.36907472e+00 4.51698700e+00 4.54057115e+00 + 4.58844965e+00 4.66464977e+00 4.67529181e+00 4.92217753e+00 + 5.05067286e+00 5.05239430e+00 5.06049856e+00 5.15361143e+00 + 5.21750595e+00 5.31121650e+00 5.42906835e+00 5.48863212e+00 + 5.52712083e+00 5.87825485e+00 5.99600767e+00 6.53929826e+00 + 2.37878306e+01 2.44249790e+01] +multiplicity = 0.75414737 2S+1 = 2.0041431 +E1 = -165.07211523235793 Ecoul = 53.88241218500416 +cycle= 4 E= -77.7382086383957 delta_E= -0.000428 |g|= 0.00421 |ddm|= 0.0351 + CPU time for cycle= 4 0.61 sec, wall time 0.04 sec +diis-norm(errvec)=0.00594956 +diis-c [-2.33329300e-05 6.01348294e-03 1.63686377e-02 -2.11615432e-01 + 1.18923331e+00] + alpha nocc = 8 HOMO = -0.756700046213975 LUMO = -0.168213036699431 + beta nocc = 7 HOMO = -0.804574032161643 LUMO = -0.285546569075368 + alpha mo_energy = +[-1.15775408e+01 -1.15756713e+01 -1.40040489e+00 -1.10826986e+00 + -9.63443949e-01 -9.13858814e-01 -8.08480277e-01 -7.56700046e-01 + -1.68213037e-01 -4.52221872e-02 -1.50243648e-02 -9.41252900e-03 + 5.28863400e-02 6.45505592e-02 8.06650713e-02 8.16645242e-02 + 1.17883205e-01 1.49074172e-01 1.96773634e-01 2.20634524e-01 + 3.28214458e-01 3.68388542e-01 3.74255763e-01 3.76737659e-01 + 3.94234385e-01 4.62079840e-01 5.52894187e-01 5.53401665e-01 + 5.64894725e-01 6.78035035e-01 7.66502413e-01 8.06700635e-01 + 8.17962280e-01 8.98535337e-01 9.34725391e-01 9.40212307e-01 + 9.46798519e-01 1.05964980e+00 1.08857801e+00 1.15083652e+00 + 1.15478842e+00 1.19719870e+00 1.23571843e+00 1.26783587e+00 + 1.31874268e+00 1.39225343e+00 1.39426049e+00 1.46783157e+00 + 1.50245817e+00 1.54523389e+00 1.58056249e+00 1.60428511e+00 + 1.91966449e+00 1.96944658e+00 2.00752384e+00 2.09672194e+00 + 2.38865729e+00 2.48319018e+00 2.62307446e+00 2.66023132e+00 + 2.71920196e+00 2.72403116e+00 2.75274204e+00 2.75381877e+00 + 2.75614930e+00 2.76244680e+00 2.83192569e+00 2.84388902e+00 + 2.88162589e+00 3.05170812e+00 3.10475603e+00 3.14934612e+00 + 3.17512807e+00 3.19870256e+00 3.21476993e+00 3.30555681e+00 + 3.32797216e+00 3.39773730e+00 3.44792288e+00 3.49940442e+00 + 3.61840675e+00 3.69700327e+00 3.70174526e+00 3.73191052e+00 + 3.73615903e+00 3.76186732e+00 3.84109390e+00 3.91014951e+00 + 3.93021148e+00 3.96334811e+00 4.02868872e+00 4.03135936e+00 + 4.06962119e+00 4.17874970e+00 4.20460781e+00 4.26182083e+00 + 4.32804177e+00 4.36296111e+00 4.50793453e+00 4.52871479e+00 + 4.58554011e+00 4.66125355e+00 4.67287542e+00 4.91074084e+00 + 5.03763393e+00 5.04900735e+00 5.05775042e+00 5.15013185e+00 + 5.20845660e+00 5.30682389e+00 5.42572492e+00 5.48527745e+00 + 5.52369191e+00 5.87471889e+00 5.99210407e+00 6.53592203e+00 + 2.37800529e+01 2.44173132e+01] + beta mo_energy = +[-1.15679825e+01 -1.15664937e+01 -1.32352415e+00 -1.08230587e+00 + -9.52048610e-01 -9.02349141e-01 -8.04574032e-01 -2.85546569e-01 + -6.92485997e-02 -4.06848808e-02 -1.21081277e-02 -3.08171184e-03 + 5.44848978e-02 8.08978107e-02 9.19898733e-02 1.18287349e-01 + 1.29529434e-01 1.52258978e-01 2.30202329e-01 2.45802493e-01 + 3.31334160e-01 3.83288799e-01 3.97794727e-01 3.98574343e-01 + 4.13669413e-01 4.72151680e-01 5.56878778e-01 5.66154697e-01 + 6.01137561e-01 6.92044669e-01 7.91738874e-01 8.09632819e-01 + 8.17490676e-01 9.11863223e-01 9.51777999e-01 9.54705217e-01 + 9.60250298e-01 1.06741057e+00 1.10394111e+00 1.15730925e+00 + 1.16696629e+00 1.19769188e+00 1.24165424e+00 1.27159282e+00 + 1.33564266e+00 1.39734770e+00 1.44813914e+00 1.47672317e+00 + 1.50816672e+00 1.55344900e+00 1.60853537e+00 1.62301970e+00 + 1.93013292e+00 2.00336324e+00 2.01313810e+00 2.10863530e+00 + 2.42798477e+00 2.48687225e+00 2.64100599e+00 2.66393022e+00 + 2.72119605e+00 2.74269684e+00 2.75742316e+00 2.76534730e+00 + 2.78302484e+00 2.78450288e+00 2.84373418e+00 2.86680495e+00 + 2.90187468e+00 3.05458755e+00 3.12235127e+00 3.15103274e+00 + 3.18979622e+00 3.21299103e+00 3.22604345e+00 3.32318173e+00 + 3.32983655e+00 3.40421177e+00 3.46060701e+00 3.50123687e+00 + 3.62728423e+00 3.69880505e+00 3.70665640e+00 3.73455143e+00 + 3.73860245e+00 3.76905115e+00 3.84408534e+00 3.91073040e+00 + 3.93566911e+00 3.96329536e+00 4.03152489e+00 4.03620998e+00 + 4.07307486e+00 4.17977012e+00 4.20421449e+00 4.26742000e+00 + 4.34503078e+00 4.36800807e+00 4.51619084e+00 4.53958948e+00 + 4.58780890e+00 4.66385657e+00 4.67460088e+00 4.92123372e+00 + 5.04990239e+00 5.05164571e+00 5.05963878e+00 5.15262164e+00 + 5.21647335e+00 5.31024580e+00 5.42790034e+00 5.48764852e+00 + 5.52614341e+00 5.87725562e+00 5.99482713e+00 6.53838246e+00 + 2.37861767e+01 2.44233079e+01] +multiplicity = 0.75458057 2S+1 = 2.0045753 +E1 = -165.07619694171655 Ecoul = 53.88647437863037 +cycle= 5 E= -77.7382281541281 delta_E= -1.95e-05 |g|= 0.00183 |ddm|= 0.00595 + CPU time for cycle= 5 0.61 sec, wall time 0.04 sec +diis-norm(errvec)=0.00259234 +diis-c [-3.11844160e-06 1.63618376e-05 -3.75377812e-03 6.22746378e-02 + -7.24256624e-01 1.66571940e+00] + alpha nocc = 8 HOMO = -0.757043131454116 LUMO = -0.168315941271672 + beta nocc = 7 HOMO = -0.804716803298074 LUMO = -0.285470508424618 + alpha mo_energy = +[-1.15776223e+01 -1.15757521e+01 -1.40067626e+00 -1.10848600e+00 + -9.63684215e-01 -9.13875266e-01 -8.08481109e-01 -7.57043131e-01 + -1.68315941e-01 -4.52687647e-02 -1.50595871e-02 -9.42901814e-03 + 5.28354638e-02 6.45641679e-02 8.06926152e-02 8.16145995e-02 + 1.17918269e-01 1.49135089e-01 1.96694946e-01 2.20635130e-01 + 3.28210668e-01 3.68441152e-01 3.74188742e-01 3.76793242e-01 + 3.94113891e-01 4.61927181e-01 5.52940868e-01 5.53426818e-01 + 5.64850541e-01 6.77970573e-01 7.66504930e-01 8.06681332e-01 + 8.18027920e-01 8.98589500e-01 9.34699889e-01 9.40178731e-01 + 9.46796275e-01 1.05958108e+00 1.08854769e+00 1.15074927e+00 + 1.15472909e+00 1.19722410e+00 1.23571068e+00 1.26785771e+00 + 1.31866898e+00 1.39215643e+00 1.39424317e+00 1.46779771e+00 + 1.50242271e+00 1.54502027e+00 1.58048417e+00 1.60425588e+00 + 1.91947460e+00 1.96933082e+00 2.00750234e+00 2.09665197e+00 + 2.38851777e+00 2.48328102e+00 2.62295119e+00 2.66029634e+00 + 2.71926222e+00 2.72397538e+00 2.75252352e+00 2.75364904e+00 + 2.75601044e+00 2.76241015e+00 2.83186116e+00 2.84368929e+00 + 2.88153936e+00 3.05163940e+00 3.10463538e+00 3.14929740e+00 + 3.17508351e+00 3.19858650e+00 3.21470193e+00 3.30539747e+00 + 3.32798349e+00 3.39769897e+00 3.44787621e+00 3.49938936e+00 + 3.61837709e+00 3.69699594e+00 3.70171117e+00 3.73190595e+00 + 3.73622007e+00 3.76183623e+00 3.84116765e+00 3.91023441e+00 + 3.93020069e+00 3.96341528e+00 4.02865985e+00 4.03143576e+00 + 4.06964863e+00 4.17876446e+00 4.20465847e+00 4.26182403e+00 + 4.32797097e+00 4.36292706e+00 4.50791336e+00 4.52862195e+00 + 4.58552578e+00 4.66126830e+00 4.67282893e+00 4.91068489e+00 + 5.03757707e+00 5.04900391e+00 5.05769978e+00 5.15010811e+00 + 5.20841589e+00 5.30678967e+00 5.42566279e+00 5.48520719e+00 + 5.52362780e+00 5.87465869e+00 5.99203521e+00 6.53584104e+00 + 2.37799895e+01 2.44172508e+01] + beta mo_energy = +[-1.15677829e+01 -1.15662935e+01 -1.32342774e+00 -1.08213914e+00 + -9.51919257e-01 -9.02469543e-01 -8.04716803e-01 -2.85470508e-01 + -6.91968915e-02 -4.06865006e-02 -1.20911080e-02 -3.06025460e-03 + 5.45450835e-02 8.08594721e-02 9.19319639e-02 1.18226192e-01 + 1.29542087e-01 1.52085932e-01 2.30164690e-01 2.45883222e-01 + 3.31295848e-01 3.83198462e-01 3.97872101e-01 3.98450270e-01 + 4.13605067e-01 4.72251910e-01 5.56804886e-01 5.66028646e-01 + 6.01108889e-01 6.91988716e-01 7.91703303e-01 8.09548256e-01 + 8.17354966e-01 9.11742550e-01 9.51705485e-01 9.54685491e-01 + 9.60187586e-01 1.06739360e+00 1.10393144e+00 1.15729443e+00 + 1.16694671e+00 1.19765781e+00 1.24160043e+00 1.27152182e+00 + 1.33563724e+00 1.39733171e+00 1.44818883e+00 1.47674319e+00 + 1.50821941e+00 1.55356361e+00 1.60849169e+00 1.62306091e+00 + 1.93019518e+00 2.00336004e+00 2.01309124e+00 2.10863059e+00 + 2.42794555e+00 2.48665597e+00 2.64106727e+00 2.66378005e+00 + 2.72103146e+00 2.74263057e+00 2.75737610e+00 2.76534346e+00 + 2.78299950e+00 2.78449620e+00 2.84374682e+00 2.86680369e+00 + 2.90187818e+00 3.05456305e+00 3.12243314e+00 3.15103235e+00 + 3.18982283e+00 3.21296695e+00 3.22613051e+00 3.32322106e+00 + 3.32969769e+00 3.40410822e+00 3.46053530e+00 3.50114516e+00 + 3.62715350e+00 3.69868647e+00 3.70657108e+00 3.73443166e+00 + 3.73847659e+00 3.76898325e+00 3.84394998e+00 3.91055842e+00 + 3.93555494e+00 3.96313698e+00 4.03138872e+00 4.03610533e+00 + 4.07292998e+00 4.17962996e+00 4.20409022e+00 4.26732235e+00 + 4.34500897e+00 4.36797202e+00 4.51613202e+00 4.53954156e+00 + 4.58767319e+00 4.66379392e+00 4.67452618e+00 4.92119701e+00 + 5.04983515e+00 5.05157705e+00 5.05962032e+00 5.15260951e+00 + 5.21643180e+00 5.31021189e+00 5.42791461e+00 5.48765423e+00 + 5.52612883e+00 5.87716754e+00 5.99482390e+00 6.53829755e+00 + 2.37863183e+01 2.44234454e+01] +multiplicity = 0.75486338 2S+1 = 2.0048575 +E1 = -165.0757000611115 Ecoul = 53.88597188413526 +cycle= 6 E= -77.7382337680181 delta_E= -5.61e-06 |g|= 0.000647 |ddm|= 0.00329 + CPU time for cycle= 6 0.62 sec, wall time 0.04 sec +diis-norm(errvec)=0.000914689 +diis-c [-1.65716120e-07 -6.13127444e-04 -2.01564804e-04 -4.90084202e-03 + 2.19801737e-01 -9.19052095e-01 1.70496589e+00] + alpha nocc = 8 HOMO = -0.75703977593835 LUMO = -0.168351895847112 + beta nocc = 7 HOMO = -0.804682638917301 LUMO = -0.285399014221202 + alpha mo_energy = +[-1.15776407e+01 -1.15757703e+01 -1.40073798e+00 -1.10858959e+00 + -9.63765009e-01 -9.13865580e-01 -8.08429587e-01 -7.57039776e-01 + -1.68351896e-01 -4.52611354e-02 -1.50573605e-02 -9.42529831e-03 + 5.28180050e-02 6.46067606e-02 8.07161696e-02 8.16246269e-02 + 1.17946060e-01 1.49215623e-01 1.96677046e-01 2.20657309e-01 + 3.28233304e-01 3.68488280e-01 3.74237895e-01 3.76864526e-01 + 3.94082754e-01 4.61882392e-01 5.53006649e-01 5.53472309e-01 + 5.64889437e-01 6.78009733e-01 7.66524096e-01 8.06721978e-01 + 8.18093161e-01 8.98652348e-01 9.34752900e-01 9.40198889e-01 + 9.46834345e-01 1.05959923e+00 1.08855920e+00 1.15075728e+00 + 1.15473572e+00 1.19724193e+00 1.23574018e+00 1.26789133e+00 + 1.31868600e+00 1.39216465e+00 1.39425894e+00 1.46780056e+00 + 1.50241352e+00 1.54498265e+00 1.58049521e+00 1.60427833e+00 + 1.91946222e+00 1.96937252e+00 2.00752909e+00 2.09666629e+00 + 2.38856751e+00 2.48337449e+00 2.62293540e+00 2.66036506e+00 + 2.71933399e+00 2.72398761e+00 2.75255417e+00 2.75366374e+00 + 2.75604414e+00 2.76243071e+00 2.83186301e+00 2.84370633e+00 + 2.88155878e+00 3.05165662e+00 3.10461720e+00 3.14930069e+00 + 3.17508784e+00 3.19860838e+00 3.21467910e+00 3.30539535e+00 + 3.32804544e+00 3.39775271e+00 3.44792355e+00 3.49943461e+00 + 3.61844651e+00 3.69704989e+00 3.70175422e+00 3.73196200e+00 + 3.73627785e+00 3.76187649e+00 3.84123149e+00 3.91031134e+00 + 3.93025920e+00 3.96348628e+00 4.02871849e+00 4.03149829e+00 + 4.06971602e+00 4.17883048e+00 4.20471612e+00 4.26187699e+00 + 4.32800350e+00 4.36295490e+00 4.50795253e+00 4.52865496e+00 + 4.58559127e+00 4.66130443e+00 4.67286635e+00 4.91071761e+00 + 5.03762850e+00 5.04904446e+00 5.05771776e+00 5.15012330e+00 + 5.20844829e+00 5.30681489e+00 5.42566976e+00 5.48521591e+00 + 5.52364479e+00 5.87470562e+00 5.99205095e+00 6.53588667e+00 + 2.37799896e+01 2.44172526e+01] + beta mo_energy = +[-1.15676825e+01 -1.15661939e+01 -1.32326727e+00 -1.08202037e+00 + -9.51758884e-01 -9.02356737e-01 -8.04682639e-01 -2.85399014e-01 + -6.91497388e-02 -4.06675935e-02 -1.20652773e-02 -3.05818515e-03 + 5.45798384e-02 8.08526018e-02 9.19325351e-02 1.18209263e-01 + 1.29572085e-01 1.52058501e-01 2.30164150e-01 2.45940916e-01 + 3.31326636e-01 3.83187638e-01 3.97939975e-01 3.98411265e-01 + 4.13628341e-01 4.72374112e-01 5.56809701e-01 5.66006209e-01 + 6.01115991e-01 6.92017911e-01 7.91737740e-01 8.09562969e-01 + 8.17323883e-01 9.11714379e-01 9.51708135e-01 9.54719694e-01 + 9.60191905e-01 1.06743510e+00 1.10395420e+00 1.15734660e+00 + 1.16700777e+00 1.19765426e+00 1.24160678e+00 1.27152078e+00 + 1.33567194e+00 1.39736465e+00 1.44825855e+00 1.47677370e+00 + 1.50826290e+00 1.55370034e+00 1.60850834e+00 1.62312209e+00 + 1.93030582e+00 2.00342386e+00 2.01314017e+00 2.10866984e+00 + 2.42802885e+00 2.48662822e+00 2.64115243e+00 2.66375893e+00 + 2.72101455e+00 2.74267506e+00 2.75749570e+00 2.76540726e+00 + 2.78308782e+00 2.78461925e+00 2.84379988e+00 2.86692289e+00 + 2.90193868e+00 3.05461708e+00 3.12252143e+00 3.15107754e+00 + 3.18986757e+00 3.21303484e+00 3.22619671e+00 3.32331975e+00 + 3.32968941e+00 3.40414584e+00 3.46057377e+00 3.50117137e+00 + 3.62717472e+00 3.69869315e+00 3.70659500e+00 3.73443546e+00 + 3.73845138e+00 3.76900817e+00 3.84392074e+00 3.91051738e+00 + 3.93556644e+00 3.96311842e+00 4.03136150e+00 4.03612295e+00 + 4.07291795e+00 4.17962724e+00 4.20406868e+00 4.26732591e+00 + 4.34507089e+00 4.36802869e+00 4.51615328e+00 4.53962425e+00 + 4.58769023e+00 4.66380241e+00 4.67455945e+00 4.92124127e+00 + 5.04987691e+00 5.05159339e+00 5.05966559e+00 5.15264571e+00 + 5.21646868e+00 5.31024720e+00 5.42797106e+00 5.48770776e+00 + 5.52617816e+00 5.87721646e+00 5.99488304e+00 6.53835688e+00 + 2.37863984e+01 2.44235251e+01] +multiplicity = 0.75498366 2S+1 = 2.0049775 +E1 = -165.07563564495746 Ecoul = 53.88590664382843 +cycle= 7 E= -77.7382345921709 delta_E= -8.24e-07 |g|= 0.000103 |ddm|= 0.0014 + CPU time for cycle= 7 0.78 sec, wall time 0.05 sec +diis-norm(errvec)=0.000146281 +diis-c [-5.18491167e-09 1.40002405e-04 2.91440476e-04 -1.73945252e-03 + -2.16389496e-02 1.60829625e-01 -4.76896315e-01 1.33901365e+00] + alpha nocc = 8 HOMO = -0.757031317444965 LUMO = -0.168363759493897 + beta nocc = 7 HOMO = -0.804676490171669 LUMO = -0.285406602732033 + alpha mo_energy = +[-1.15776404e+01 -1.15757698e+01 -1.40076195e+00 -1.10859995e+00 + -9.63781735e-01 -9.13890048e-01 -8.08427959e-01 -7.57031317e-01 + -1.68363759e-01 -4.52598367e-02 -1.50573636e-02 -9.41924293e-03 + 5.28155654e-02 6.46053376e-02 8.07186102e-02 8.16227835e-02 + 1.17952958e-01 1.49220927e-01 1.96674538e-01 2.20659216e-01 + 3.28229250e-01 3.68491548e-01 3.74239015e-01 3.76874491e-01 + 3.94076505e-01 4.61871032e-01 5.53013780e-01 5.53477097e-01 + 5.64895525e-01 6.78011917e-01 7.66516773e-01 8.06723628e-01 + 8.18102813e-01 8.98661322e-01 9.34758184e-01 9.40199225e-01 + 9.46838154e-01 1.05959748e+00 1.08856214e+00 1.15075513e+00 + 1.15472723e+00 1.19724837e+00 1.23574253e+00 1.26789492e+00 + 1.31868518e+00 1.39215896e+00 1.39425890e+00 1.46780165e+00 + 1.50241384e+00 1.54496978e+00 1.58049004e+00 1.60427976e+00 + 1.91945290e+00 1.96936817e+00 2.00752441e+00 2.09666585e+00 + 2.38856000e+00 2.48338166e+00 2.62293089e+00 2.66037342e+00 + 2.71934192e+00 2.72397958e+00 2.75254038e+00 2.75364741e+00 + 2.75603559e+00 2.76243236e+00 2.83186323e+00 2.84369263e+00 + 2.88155802e+00 3.05165684e+00 3.10461264e+00 3.14930196e+00 + 3.17508893e+00 3.19860592e+00 3.21467860e+00 3.30538794e+00 + 3.32805446e+00 3.39775268e+00 3.44792346e+00 3.49943770e+00 + 3.61845021e+00 3.69705596e+00 3.70175707e+00 3.73196908e+00 + 3.73628914e+00 3.76188019e+00 3.84124318e+00 3.91032449e+00 + 3.93026416e+00 3.96349490e+00 4.02872315e+00 4.03150947e+00 + 4.06972484e+00 4.17883751e+00 4.20472623e+00 4.26188375e+00 + 4.32800042e+00 4.36295137e+00 4.50795714e+00 4.52864540e+00 + 4.58559459e+00 4.66131073e+00 4.67286842e+00 4.91071983e+00 + 5.03762860e+00 5.04904958e+00 5.05771940e+00 5.15012559e+00 + 5.20845207e+00 5.30681811e+00 5.42567105e+00 5.48521757e+00 + 5.52364694e+00 5.87470618e+00 5.99205126e+00 6.53588462e+00 + 2.37799937e+01 2.44172571e+01] + beta mo_energy = +[-1.15676663e+01 -1.15661778e+01 -1.32325181e+00 -1.08199515e+00 + -9.51742272e-01 -9.02333093e-01 -8.04676490e-01 -2.85406603e-01 + -6.91446448e-02 -4.06666458e-02 -1.20647032e-02 -3.05585960e-03 + 5.45827374e-02 8.08538678e-02 9.19278369e-02 1.18209475e-01 + 1.29568720e-01 1.52050265e-01 2.30164002e-01 2.45945521e-01 + 3.31326121e-01 3.83187683e-01 3.97945534e-01 3.98405726e-01 + 4.13621827e-01 4.72386721e-01 5.56809229e-01 5.66002783e-01 + 6.01111923e-01 6.92013771e-01 7.91739784e-01 8.09561876e-01 + 8.17320893e-01 9.11710627e-01 9.51700646e-01 9.54721302e-01 + 9.60191385e-01 1.06743439e+00 1.10395869e+00 1.15734939e+00 + 1.16701363e+00 1.19765856e+00 1.24160558e+00 1.27152242e+00 + 1.33567028e+00 1.39736856e+00 1.44825887e+00 1.47677902e+00 + 1.50827228e+00 1.55370968e+00 1.60850905e+00 1.62312251e+00 + 1.93031023e+00 2.00341682e+00 2.01314545e+00 2.10867062e+00 + 2.42802467e+00 2.48662584e+00 2.64116318e+00 2.66375899e+00 + 2.72101532e+00 2.74268047e+00 2.75750163e+00 2.76541734e+00 + 2.78308452e+00 2.78461223e+00 2.84380982e+00 2.86692102e+00 + 2.90194157e+00 3.05462399e+00 3.12253215e+00 3.15108706e+00 + 3.18987482e+00 3.21303699e+00 3.22620904e+00 3.32332444e+00 + 3.32968960e+00 3.40414662e+00 3.46057219e+00 3.50117483e+00 + 3.62717143e+00 3.69869419e+00 3.70659604e+00 3.73443590e+00 + 3.73845435e+00 3.76901006e+00 3.84392288e+00 3.91051761e+00 + 3.93556541e+00 3.96312017e+00 4.03136385e+00 4.03612176e+00 + 4.07291791e+00 4.17962619e+00 4.20406978e+00 4.26732608e+00 + 4.34507238e+00 4.36803529e+00 4.51615575e+00 4.53962738e+00 + 4.58768911e+00 4.66380699e+00 4.67456222e+00 4.92124518e+00 + 5.04987472e+00 5.05159649e+00 5.05967242e+00 5.15265399e+00 + 5.21647417e+00 5.31025337e+00 5.42798009e+00 5.48771605e+00 + 5.52618513e+00 5.87721977e+00 5.99489044e+00 6.53835929e+00 + 2.37864119e+01 2.44235387e+01] +multiplicity = 0.75499482 2S+1 = 2.0049886 +E1 = -165.0757168339365 Ecoul = 53.88598781616389 +cycle= 8 E= -77.7382346088145 delta_E= -1.66e-08 |g|= 1.54e-05 |ddm|= 0.000216 + CPU time for cycle= 8 0.97 sec, wall time 0.07 sec +diis-norm(errvec)=2.18233e-05 +diis-c [-1.22372591e-10 -1.66562510e-05 -9.39655217e-05 7.32209769e-04 + -2.38007413e-03 -9.57610154e-03 6.32289493e-02 -3.32620918e-01 + 1.28072656e+00] + alpha nocc = 8 HOMO = -0.757028896987083 LUMO = -0.16836460868746 + beta nocc = 7 HOMO = -0.804678143417493 LUMO = -0.285406954113834 + alpha mo_energy = +[-1.15776415e+01 -1.15757708e+01 -1.40076258e+00 -1.10860172e+00 + -9.63782937e-01 -9.13896479e-01 -8.08429873e-01 -7.57028897e-01 + -1.68364609e-01 -4.52593133e-02 -1.50564094e-02 -9.41860549e-03 + 5.28156288e-02 6.46047984e-02 8.07181152e-02 8.16238869e-02 + 1.17953123e-01 1.49221823e-01 1.96675017e-01 2.20659202e-01 + 3.28229680e-01 3.68491267e-01 3.74239429e-01 3.76875589e-01 + 3.94076311e-01 4.61869856e-01 5.53013679e-01 5.53477257e-01 + 5.64895557e-01 6.78012815e-01 7.66515501e-01 8.06723811e-01 + 8.18103061e-01 8.98661646e-01 9.34758978e-01 9.40198743e-01 + 9.46838238e-01 1.05959768e+00 1.08856172e+00 1.15075545e+00 + 1.15472653e+00 1.19724782e+00 1.23574261e+00 1.26789455e+00 + 1.31868537e+00 1.39215945e+00 1.39425859e+00 1.46780132e+00 + 1.50241287e+00 1.54496947e+00 1.58049022e+00 1.60427979e+00 + 1.91945277e+00 1.96936838e+00 2.00752339e+00 2.09666603e+00 + 2.38856002e+00 2.48338152e+00 2.62292954e+00 2.66037304e+00 + 2.71934154e+00 2.72397832e+00 2.75254179e+00 2.75364707e+00 + 2.75603596e+00 2.76243158e+00 2.83186184e+00 2.84369351e+00 + 2.88155744e+00 3.05165587e+00 3.10461159e+00 3.14930072e+00 + 3.17508776e+00 3.19860606e+00 3.21467694e+00 3.30538783e+00 + 3.32805437e+00 3.39775261e+00 3.44792343e+00 3.49943718e+00 + 3.61845062e+00 3.69705578e+00 3.70175692e+00 3.73196900e+00 + 3.73628840e+00 3.76187982e+00 3.84124249e+00 3.91032409e+00 + 3.93026427e+00 3.96349418e+00 4.02872318e+00 4.03150874e+00 + 4.06972476e+00 4.17883760e+00 4.20472583e+00 4.26188353e+00 + 4.32800007e+00 4.36295062e+00 4.50795660e+00 4.52864513e+00 + 4.58559452e+00 4.66130988e+00 4.67286813e+00 4.91071929e+00 + 5.03762852e+00 5.04904897e+00 5.05771875e+00 5.15012451e+00 + 5.20845123e+00 5.30681724e+00 5.42567002e+00 5.48521680e+00 + 5.52364622e+00 5.87470578e+00 5.99205031e+00 6.53588452e+00 + 2.37799925e+01 2.44172560e+01] + beta mo_energy = +[-1.15676656e+01 -1.15661771e+01 -1.32324758e+00 -1.08199351e+00 + -9.51743224e-01 -9.02329906e-01 -8.04678143e-01 -2.85406954e-01 + -6.91446535e-02 -4.06661658e-02 -1.20647176e-02 -3.05582017e-03 + 5.45827514e-02 8.08533200e-02 9.19286342e-02 1.18208617e-01 + 1.29569401e-01 1.52049992e-01 2.30164142e-01 2.45945911e-01 + 3.31326227e-01 3.83187519e-01 3.97945835e-01 3.98405372e-01 + 4.13621359e-01 4.72387293e-01 5.56808447e-01 5.66002094e-01 + 6.01111229e-01 6.92013336e-01 7.91740584e-01 8.09561611e-01 + 8.17319952e-01 9.11709960e-01 9.51700206e-01 9.54721173e-01 + 9.60191077e-01 1.06743431e+00 1.10395825e+00 1.15734958e+00 + 1.16701455e+00 1.19765776e+00 1.24160525e+00 1.27152222e+00 + 1.33567017e+00 1.39736838e+00 1.44825924e+00 1.47677937e+00 + 1.50827237e+00 1.55371047e+00 1.60850887e+00 1.62312275e+00 + 1.93031062e+00 2.00341719e+00 2.01314615e+00 2.10867056e+00 + 2.42802629e+00 2.48662529e+00 2.64116295e+00 2.66375819e+00 + 2.72101449e+00 2.74268133e+00 2.75750407e+00 2.76541765e+00 + 2.78308497e+00 2.78461367e+00 2.84380933e+00 2.86692214e+00 + 2.90194113e+00 3.05462353e+00 3.12253204e+00 3.15108677e+00 + 3.18987416e+00 3.21303697e+00 3.22620833e+00 3.32332471e+00 + 3.32968877e+00 3.40414662e+00 3.46057181e+00 3.50117449e+00 + 3.62717111e+00 3.69869362e+00 3.70659549e+00 3.73443521e+00 + 3.73845320e+00 3.76900946e+00 3.84392171e+00 3.91051644e+00 + 3.93556493e+00 3.96311939e+00 4.03136261e+00 4.03612132e+00 + 4.07291718e+00 4.17962552e+00 4.20406869e+00 4.26732539e+00 + 4.34507266e+00 4.36803630e+00 4.51615510e+00 4.53962909e+00 + 4.58768885e+00 4.66380612e+00 4.67456195e+00 4.92124464e+00 + 5.04987452e+00 5.05159577e+00 5.05967224e+00 5.15265393e+00 + 5.21647346e+00 5.31025285e+00 5.42797962e+00 5.48771583e+00 + 5.52618473e+00 5.87721962e+00 5.99489009e+00 6.53835976e+00 + 2.37864119e+01 2.44235388e+01] +multiplicity = 0.75499532 2S+1 = 2.0049891 +E1 = -165.0757016235092 Ecoul = 53.88597260548369 +cycle= 9 E= -77.7382346090674 delta_E= -2.53e-10 |g|= 2.42e-06 |ddm|= 3.34e-05 + CPU time for cycle= 9 0.91 sec, wall time 0.05 sec + alpha nocc = 8 HOMO = -0.757029125395046 LUMO = -0.168364908185142 + beta nocc = 7 HOMO = -0.80467847618169 LUMO = -0.285407351038338 + alpha mo_energy = +[-1.15776422e+01 -1.15757716e+01 -1.40076320e+00 -1.10860217e+00 + -9.63782972e-01 -9.13897331e-01 -8.08430113e-01 -7.57029125e-01 + -1.68364908e-01 -4.52595439e-02 -1.50564987e-02 -9.41875796e-03 + 5.28155238e-02 6.46045292e-02 8.07179322e-02 8.16237658e-02 + 1.17953046e-01 1.49221662e-01 1.96674891e-01 2.20659057e-01 + 3.28229597e-01 3.68491053e-01 3.74239145e-01 3.76875374e-01 + 3.94076165e-01 4.61869539e-01 5.53013451e-01 5.53477106e-01 + 5.64895278e-01 6.78012604e-01 7.66515154e-01 8.06723602e-01 + 8.18102900e-01 8.98661460e-01 9.34758774e-01 9.40198431e-01 + 9.46838021e-01 1.05959743e+00 1.08856151e+00 1.15075519e+00 + 1.15472618e+00 1.19724764e+00 1.23574244e+00 1.26789433e+00 + 1.31868514e+00 1.39215908e+00 1.39425835e+00 1.46780101e+00 + 1.50241253e+00 1.54496909e+00 1.58048985e+00 1.60427961e+00 + 1.91945240e+00 1.96936787e+00 2.00752294e+00 2.09666579e+00 + 2.38855935e+00 2.48338124e+00 2.62292915e+00 2.66037278e+00 + 2.71934129e+00 2.72397777e+00 2.75254130e+00 2.75364647e+00 + 2.75603554e+00 2.76243126e+00 2.83186150e+00 2.84369306e+00 + 2.88155705e+00 3.05165552e+00 3.10461119e+00 3.14930037e+00 + 3.17508739e+00 3.19860571e+00 3.21467657e+00 3.30538744e+00 + 3.32805412e+00 3.39775223e+00 3.44792310e+00 3.49943684e+00 + 3.61845029e+00 3.69705549e+00 3.70175665e+00 3.73196872e+00 + 3.73628815e+00 3.76187952e+00 3.84124223e+00 3.91032386e+00 + 3.93026397e+00 3.96349387e+00 4.02872284e+00 4.03150850e+00 + 4.06972449e+00 4.17883734e+00 4.20472560e+00 4.26188324e+00 + 4.32799958e+00 4.36295005e+00 4.50795627e+00 4.52864450e+00 + 4.58559418e+00 4.66130959e+00 4.67286781e+00 4.91071893e+00 + 5.03762811e+00 5.04904866e+00 5.05771839e+00 5.15012409e+00 + 5.20845088e+00 5.30681689e+00 5.42566965e+00 5.48521644e+00 + 5.52364588e+00 5.87470539e+00 5.99204990e+00 6.53588405e+00 + 2.37799918e+01 2.44172553e+01] + beta mo_energy = +[-1.15676662e+01 -1.15661777e+01 -1.32324800e+00 -1.08199361e+00 + -9.51743798e-01 -9.02329863e-01 -8.04678476e-01 -2.85407351e-01 + -6.91448816e-02 -4.06662810e-02 -1.20650051e-02 -3.05593818e-03 + 5.45826018e-02 8.08531855e-02 9.19285568e-02 1.18208455e-01 + 1.29569218e-01 1.52049762e-01 2.30164064e-01 2.45945682e-01 + 3.31325893e-01 3.83187369e-01 3.97945642e-01 3.98405152e-01 + 4.13621060e-01 4.72386893e-01 5.56808144e-01 5.66001910e-01 + 6.01110967e-01 6.92013003e-01 7.91740390e-01 8.09561371e-01 + 8.17319755e-01 9.11709755e-01 9.51699938e-01 9.54720930e-01 + 9.60190859e-01 1.06743400e+00 1.10395800e+00 1.15734923e+00 + 1.16701422e+00 1.19765756e+00 1.24160505e+00 1.27152203e+00 + 1.33566991e+00 1.39736805e+00 1.44825878e+00 1.47677916e+00 + 1.50827216e+00 1.55370998e+00 1.60850867e+00 1.62312234e+00 + 1.93031019e+00 2.00341676e+00 2.01314582e+00 2.10867028e+00 + 2.42802582e+00 2.48662496e+00 2.64116261e+00 2.66375792e+00 + 2.72101420e+00 2.74268100e+00 2.75750357e+00 2.76541732e+00 + 2.78308446e+00 2.78461301e+00 2.84380904e+00 2.86692153e+00 + 2.90194076e+00 3.05462319e+00 3.12253165e+00 3.15108650e+00 + 3.18987384e+00 3.21303653e+00 3.22620801e+00 3.32332425e+00 + 3.32968848e+00 3.40414620e+00 3.46057140e+00 3.50117412e+00 + 3.62717070e+00 3.69869332e+00 3.70659514e+00 3.73443490e+00 + 3.73845295e+00 3.76900913e+00 3.84392145e+00 3.91051619e+00 + 3.93556458e+00 3.96311910e+00 4.03136234e+00 4.03612096e+00 + 4.07291688e+00 4.17962519e+00 4.20406843e+00 4.26732506e+00 + 4.34507220e+00 4.36803586e+00 4.51615478e+00 4.53962861e+00 + 4.58768850e+00 4.66380583e+00 4.67456161e+00 4.92124426e+00 + 5.04987411e+00 5.05159545e+00 5.05967187e+00 5.15265361e+00 + 5.21647311e+00 5.31025252e+00 5.42797925e+00 5.48771548e+00 + 5.52618438e+00 5.87721920e+00 5.99488970e+00 6.53835930e+00 + 2.37864114e+01 2.44235382e+01] +multiplicity = 0.75499533 2S+1 = 2.0049891 +E1 = -165.07570329690603 Ecoul = 53.88597427887505 +Extra cycle E= -77.7382346090729 delta_E= -5.49e-12 |g|= 9.55e-07 |ddm|= 4.51e-06 + CPU time for scf_cycle 9.42 sec, wall time 0.62 sec + CPU time for SCF 9.42 sec, wall time 0.62 sec +converged SCF energy = -77.7382346090729 = 0.75499533 2S+1 = 2.0049891 +tol 0.0001 toloose 0.01 +max_cycle 50 max_space 12 max_memory 2000 incore True +davidson 0 1 |r|= 3.19 e= [2.97143394] max|de|= 2.97 lindep= 0.997 +davidson 1 2 |r|= 0.421 e= [2.40492831] max|de|= -0.567 lindep= 0.999 +davidson 2 3 |r|= 0.367 e= [1.89232331] max|de|= -0.513 lindep= 0.997 +davidson 3 4 |r|= 0.396 e= [1.47626878] max|de|= -0.416 lindep= 0.999 +davidson 4 5 |r|= 0.537 e= [1.20606614] max|de|= -0.27 lindep= 0.987 +davidson 5 6 |r|= 0.339 e= [0.93339631] max|de|= -0.273 lindep= 0.952 +davidson 6 7 |r|= 0.411 e= [0.53993218] max|de|= -0.393 lindep= 0.932 +davidson 7 8 |r|= 0.212 e= [0.39810114] max|de|= -0.142 lindep= 0.964 +davidson 8 9 |r|= 0.145 e= [0.36497452] max|de|= -0.0331 lindep= 0.904 +davidson 9 10 |r|= 0.21 e= [0.34769827] max|de|= -0.0173 lindep= 0.898 +davidson 10 11 |r|= 0.256 e= [0.30401609] max|de|= -0.0437 lindep= 0.956 +davidson 11 12 |r|= 0.13 e= [0.27901744] max|de|= -0.025 lindep= 0.894 +davidson 12 1 |r|= 0.13 e= [0.27901744] max|de|= 9.44e-16 lindep= 1 +davidson 13 2 |r|= 0.115 e= [0.27406646] max|de|= -0.00495 lindep= 0.871 +davidson 14 3 |r|= 0.0618 e= [0.2699215] max|de|= -0.00414 lindep= 0.966 +davidson 15 4 |r|= 0.0535 e= [0.2680695] max|de|= -0.00185 lindep= 0.896 +davidson 16 5 |r|= 0.0256 e= [0.26730714] max|de|= -0.000762 lindep= 0.905 +davidson 17 6 |r|= 0.0134 e= [0.26702285] max|de|= -0.000284 lindep= 0.941 +root 0 converged |r|= 0.0067 e= 0.26694851054091595 max|de|= -7.43e-05 +converged 18 7 |r|= 0.0067 e= [0.26694851] max|de|= -7.43e-05 + wavefunction is stable in the internal stability analysis + +******** ******** +CC2 = 0 +CCSD nocc = (6, 5), nmo = (116, 116) +frozen orbitals 2 +max_cycle = 50 +direct = 0 +conv_tol = 1e-07 +conv_tol_normt = 1e-06 +diis_space = 6 +diis_start_cycle = 0 +diis_start_energy_diff = 1e+09 +max_memory 4000 MB (current use 733 MB) +E1 = -165.07570329690603 Ecoul = 53.885974278875054 +Init t2, MP2 energy = -0.269457547040425 + CPU time for init mp2 0.01 sec, wall time 0.01 sec +Init E_corr(CCSD) = -0.269457547041 + CPU time for vvvv [0:10] 0.07 sec, wall time 0.01 sec + CPU time for vvvv [10:20] 0.08 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.22 sec, wall time 0.01 sec + CPU time for vvvv [40:50] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.33 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.48 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.58 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.61 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.74 sec, wall time 0.05 sec + CPU time for vvvv [0:10] 0.11 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.08 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [40:50] 0.25 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.32 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.36 sec, wall time 0.02 sec + CPU time for vvvv [70:80] 0.43 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.45 sec, wall time 0.03 sec + CPU time for vvvv [90:100] 0.49 sec, wall time 0.03 sec + CPU time for vvvv [100:110] 0.57 sec, wall time 0.04 sec + CPU time for vvvv [110:111] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [0:10] 0.04 sec, wall time 0.01 sec + CPU time for vvvv [10:20] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.28 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.45 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.53 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.58 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 2.22 sec, wall time 0.14 sec + CPU time for vvvv [90:100] 1.59 sec, wall time 0.09 sec + CPU time for vvvv [100:110] 1.00 sec, wall time 0.06 sec + CPU time for update t1 t2 25.23 sec, wall time 2.19 sec +DIIS for step 0 +cycle = 1 E_corr(CCSD) = -0.292664561948366 dE = -0.0232070149 norm(t1,t2) = 0.0485385 + CPU time for CCSD iter 25.46 sec, wall time 2.22 sec + CPU time for vvvv [0:10] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.21 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.32 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.31 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [70:80] 0.44 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.49 sec, wall time 0.03 sec + CPU time for vvvv [90:100] 0.56 sec, wall time 0.03 sec + CPU time for vvvv [100:110] 0.59 sec, wall time 0.04 sec + CPU time for vvvv [0:10] 0.07 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [40:50] 0.27 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [70:80] 0.40 sec, wall time 0.02 sec + CPU time for vvvv [80:90] 0.47 sec, wall time 0.03 sec + CPU time for vvvv [90:100] 0.46 sec, wall time 0.03 sec + CPU time for vvvv [100:110] 0.55 sec, wall time 0.03 sec + CPU time for vvvv [110:111] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [0:10] 0.04 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.12 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.24 sec, wall time 0.01 sec + CPU time for vvvv [40:50] 0.28 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.38 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.44 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.52 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.66 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.69 sec, wall time 0.04 sec + CPU time for update t1 t2 19.31 sec, wall time 1.71 sec +diis-c [-2.23752845e-04 1.00000000e+00] +DIIS for step 1 +cycle = 2 E_corr(CCSD) = -0.298663501499317 dE = -0.00599893955 norm(t1,t2) = 0.0149584 + CPU time for CCSD iter 19.58 sec, wall time 1.73 sec + CPU time for vvvv [0:10] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [40:50] 0.27 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.32 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.41 sec, wall time 0.02 sec + CPU time for vvvv [70:80] 0.45 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 3.06 sec, wall time 0.20 sec + CPU time for vvvv [90:100] 0.55 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 1.67 sec, wall time 0.10 sec + CPU time for vvvv [0:10] 0.07 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.31 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [70:80] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.46 sec, wall time 0.03 sec + CPU time for vvvv [90:100] 0.55 sec, wall time 0.03 sec + CPU time for vvvv [100:110] 0.54 sec, wall time 0.03 sec + CPU time for vvvv [110:111] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [0:10] 0.05 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.15 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.38 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.48 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.51 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.61 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 0.73 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.75 sec, wall time 0.05 sec + CPU time for vvvv [100:110] 0.85 sec, wall time 0.05 sec + CPU time for update t1 t2 25.93 sec, wall time 2.13 sec +diis-c [-7.33813029e-06 -5.51070650e-01 1.55107065e+00] +DIIS for step 2 +cycle = 3 E_corr(CCSD) = -0.301020963124546 dE = -0.00235746163 norm(t1,t2) = 0.00588689 + CPU time for CCSD iter 26.31 sec, wall time 2.16 sec + CPU time for vvvv [0:10] 0.04 sec, wall time 0.01 sec + CPU time for vvvv [10:20] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [20:30] 0.23 sec, wall time 0.02 sec + CPU time for vvvv [30:40] 0.42 sec, wall time 0.03 sec + CPU time for vvvv [40:50] 0.66 sec, wall time 0.04 sec + CPU time for vvvv [50:60] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [60:70] 0.78 sec, wall time 0.05 sec + CPU time for vvvv [70:80] 4.08 sec, wall time 0.27 sec + CPU time for vvvv [80:90] 1.03 sec, wall time 0.07 sec + CPU time for vvvv [90:100] 0.80 sec, wall time 0.05 sec + CPU time for vvvv [100:110] 0.78 sec, wall time 0.05 sec + CPU time for vvvv [0:10] 0.12 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.18 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.36 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.47 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.53 sec, wall time 0.04 sec + CPU time for vvvv [70:80] 0.64 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 0.61 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.53 sec, wall time 0.03 sec + CPU time for vvvv [100:110] 0.64 sec, wall time 0.04 sec + CPU time for vvvv [110:111] 0.23 sec, wall time 0.01 sec + CPU time for vvvv [0:10] 0.07 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.45 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.53 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.58 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 0.68 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.79 sec, wall time 0.05 sec + CPU time for vvvv [100:110] 0.79 sec, wall time 0.05 sec + CPU time for update t1 t2 28.32 sec, wall time 2.25 sec +diis-c [-9.72511351e-07 6.72821990e-02 -2.63940401e-01 1.19665820e+00] +DIIS for step 3 +cycle = 4 E_corr(CCSD) = -0.301060153963298 dE = -3.91908388e-05 norm(t1,t2) = 0.00111825 + CPU time for CCSD iter 28.67 sec, wall time 2.28 sec + CPU time for vvvv [0:10] 0.03 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.24 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.39 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.47 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.63 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 3.61 sec, wall time 0.24 sec + CPU time for vvvv [90:100] 0.72 sec, wall time 0.05 sec + CPU time for vvvv [100:110] 0.89 sec, wall time 0.05 sec + CPU time for vvvv [0:10] 0.07 sec, wall time 0.01 sec + CPU time for vvvv [10:20] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.23 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.23 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.41 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.50 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.56 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.65 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.65 sec, wall time 0.04 sec + CPU time for vvvv [110:111] 0.23 sec, wall time 0.01 sec + CPU time for vvvv [0:10] 0.07 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.36 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.51 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.56 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.56 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 0.67 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.75 sec, wall time 0.05 sec + CPU time for vvvv [100:110] 0.82 sec, wall time 0.05 sec + CPU time for update t1 t2 26.30 sec, wall time 2.14 sec +diis-c [-8.57407010e-08 6.52965632e-02 -1.72228343e-01 -2.26036424e-01 + 1.33296820e+00] +DIIS for step 4 +cycle = 5 E_corr(CCSD) = -0.301019269404183 dE = 4.08845591e-05 norm(t1,t2) = 0.000464264 + CPU time for CCSD iter 26.63 sec, wall time 2.16 sec + CPU time for vvvv [0:10] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.12 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.25 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.32 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.46 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.49 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.58 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.65 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 3.58 sec, wall time 0.24 sec + CPU time for vvvv [0:10] 0.05 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.27 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.40 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.46 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.55 sec, wall time 0.03 sec + CPU time for vvvv [90:100] 0.57 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.73 sec, wall time 0.05 sec + CPU time for vvvv [110:111] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [0:10] 0.05 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.12 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.39 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.55 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.57 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 0.64 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.76 sec, wall time 0.05 sec + CPU time for vvvv [100:110] 0.83 sec, wall time 0.05 sec + CPU time for update t1 t2 25.28 sec, wall time 2.10 sec +diis-c [-8.05060634e-09 -2.40501328e-02 7.17847913e-02 -4.68580495e-02 + -3.55861121e-01 1.35498451e+00] +DIIS for step 5 +cycle = 6 E_corr(CCSD) = -0.301025887220063 dE = -6.61781588e-06 norm(t1,t2) = 0.000130908 + CPU time for CCSD iter 25.64 sec, wall time 2.12 sec + CPU time for vvvv [0:10] 0.03 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.08 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.24 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.23 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.32 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.42 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.47 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.54 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.60 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.65 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.72 sec, wall time 0.04 sec + CPU time for vvvv [0:10] 0.08 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [40:50] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.33 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 2.70 sec, wall time 0.18 sec + CPU time for vvvv [70:80] 0.65 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 0.56 sec, wall time 0.03 sec + CPU time for vvvv [90:100] 0.57 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.64 sec, wall time 0.04 sec + CPU time for vvvv [110:111] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [0:10] 0.06 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.15 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.19 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.37 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.44 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.66 sec, wall time 0.04 sec + CPU time for vvvv [70:80] 0.63 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 0.68 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.80 sec, wall time 0.05 sec + CPU time for vvvv [100:110] 0.86 sec, wall time 0.05 sec + CPU time for update t1 t2 24.67 sec, wall time 2.03 sec +diis-c [-7.34056928e-10 -6.65298149e-03 1.79825977e-02 1.90963806e-02 + -1.27187524e-01 1.29623344e-02 1.08379919e+00] +DIIS for step 6 +cycle = 7 E_corr(CCSD) = -0.301028448488702 dE = -2.56126864e-06 norm(t1,t2) = 3.68535e-05 + CPU time for CCSD iter 25.02 sec, wall time 2.05 sec + CPU time for vvvv [0:10] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.27 sec, wall time 0.02 sec + CPU time for vvvv [30:40] 0.24 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.37 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.44 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.49 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.60 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.64 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.67 sec, wall time 0.04 sec + CPU time for vvvv [0:10] 0.08 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.25 sec, wall time 0.01 sec + CPU time for vvvv [40:50] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.38 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.48 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.50 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.54 sec, wall time 0.03 sec + CPU time for vvvv [90:100] 0.68 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.69 sec, wall time 0.04 sec + CPU time for vvvv [110:111] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [0:10] 0.06 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.25 sec, wall time 0.02 sec + CPU time for vvvv [20:30] 2.57 sec, wall time 0.17 sec + CPU time for vvvv [30:40] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.44 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.53 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.59 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 0.64 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.70 sec, wall time 0.05 sec + CPU time for vvvv [100:110] 0.87 sec, wall time 0.05 sec + CPU time for update t1 t2 25.44 sec, wall time 2.09 sec +diis-c [-8.52069685e-11 1.18447502e+00 -3.74932152e-04 -6.17956107e-04 + 1.47587644e-02 -4.96601404e-02 -1.48580758e-01] +DIIS for step 7 +cycle = 8 E_corr(CCSD) = -0.301028152408055 dE = 2.96080647e-07 norm(t1,t2) = 1.14243e-05 + CPU time for CCSD iter 25.84 sec, wall time 2.12 sec + CPU time for vvvv [0:10] 0.03 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.12 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.50 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.57 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.63 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.69 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.78 sec, wall time 0.05 sec + CPU time for vvvv [0:10] 0.08 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.27 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.45 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.65 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.70 sec, wall time 0.05 sec + CPU time for vvvv [100:110] 1.04 sec, wall time 0.06 sec + CPU time for vvvv [110:111] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [0:10] 0.07 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.15 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.31 sec, wall time 0.02 sec + CPU time for vvvv [30:40] 0.62 sec, wall time 0.04 sec + CPU time for vvvv [40:50] 3.21 sec, wall time 0.22 sec + CPU time for vvvv [50:60] 0.45 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.50 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.57 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 0.66 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.75 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.83 sec, wall time 0.05 sec + CPU time for update t1 t2 26.52 sec, wall time 2.17 sec +diis-c [-4.08912539e-12 -3.05771330e-01 1.35802116e+00 -1.58226026e-03 + 1.77834763e-03 2.29631700e-02 -7.54090845e-02] +DIIS for step 8 +cycle = 9 E_corr(CCSD) = -0.301027963786073 dE = 1.88621981e-07 norm(t1,t2) = 3.81842e-06 + CPU time for CCSD iter 26.89 sec, wall time 2.20 sec + CPU time for vvvv [0:10] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.10 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.18 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.32 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.46 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.49 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.54 sec, wall time 0.04 sec + CPU time for vvvv [90:100] 0.67 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.71 sec, wall time 0.04 sec + CPU time for vvvv [0:10] 0.08 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.22 sec, wall time 0.01 sec + CPU time for vvvv [40:50] 0.28 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.34 sec, wall time 0.02 sec + CPU time for vvvv [60:70] 0.42 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.47 sec, wall time 0.03 sec + CPU time for vvvv [80:90] 0.51 sec, wall time 0.03 sec + CPU time for vvvv [90:100] 0.60 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.81 sec, wall time 0.05 sec + CPU time for vvvv [110:111] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [0:10] 0.05 sec, wall time 0.00 sec + CPU time for vvvv [10:20] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [20:30] 0.21 sec, wall time 0.01 sec + CPU time for vvvv [30:40] 0.27 sec, wall time 0.02 sec + CPU time for vvvv [40:50] 0.35 sec, wall time 0.02 sec + CPU time for vvvv [50:60] 0.44 sec, wall time 0.03 sec + CPU time for vvvv [60:70] 0.53 sec, wall time 0.03 sec + CPU time for vvvv [70:80] 0.57 sec, wall time 0.04 sec + CPU time for vvvv [80:90] 3.29 sec, wall time 0.22 sec + CPU time for vvvv [90:100] 0.70 sec, wall time 0.04 sec + CPU time for vvvv [100:110] 0.80 sec, wall time 0.05 sec + CPU time for update t1 t2 24.46 sec, wall time 2.01 sec +diis-c [-4.24647184e-13 -1.08372692e-02 -1.27998493e-01 1.12983312e+00 + -1.96357297e-04 -4.24903920e-04 9.62390581e-03] +DIIS for step 9 +cycle = 10 E_corr(CCSD) = -0.30102790278953 dE = 6.09965434e-08 norm(t1,t2) = 7.54932e-07 + CPU time for CCSD iter 24.85 sec, wall time 2.04 sec + CPU time for CCSD 254.90 sec, wall time 21.07 sec +UCCSD converged +E(UCCSD) = -78.0392625118624 E_corr = -0.3010279027895298 + CPU time for transpose 0:110 0.33 sec, wall time 0.09 sec + CPU time for transpose 0:111 0.32 sec, wall time 0.07 sec + CPU time for transpose 0:110 0.40 sec, wall time 0.12 sec + CPU time for transpose 0:111 0.65 sec, wall time 0.16 sec + CPU time for UCCSD(T) sort_eri 1.71 sec, wall time 0.45 sec +max_memory 2215 MB (1784 MB in use) + CPU time for contract 0:110,0:110 44.50 sec, wall time 2.83 sec + CPU time for contract_aaa 44.50 sec, wall time 2.83 sec +max_memory 2215 MB (1784 MB in use) + CPU time for contract 0:111,0:111 50.65 sec, wall time 3.21 sec + CPU time for contract_bbb 50.65 sec, wall time 3.21 sec + CPU time for contract 0:111,0:110 144.46 sec, wall time 9.16 sec + CPU time for contract_baa 144.49 sec, wall time 9.17 sec + CPU time for contract 0:110,0:111 151.54 sec, wall time 9.56 sec + CPU time for contract_abb 151.54 sec, wall time 9.56 sec + CPU time for UCCSD(T) 392.90 sec, wall time 25.22 sec +UCCSD(T) correction = -0.00885462118242288 +Neutral Harding UCCSD(T): -78.44008 (hartrees) +Neutral HPQC UCCSD(T): -78.44010373268964 (hartrees) +Cation Harding UCCSD(T): -78.0409 (hartrees) +Cation HPQC UCCSD(T): -78.04811713304483 (hartrees) +Ionization Harding: 10.666 (eV) +Ionization HPQC: 10.66649876618324 (eV)