From 21429b4d55bd729d10739f8c50732e793d9125bf Mon Sep 17 00:00:00 2001 From: CodeAnt100 Date: Wed, 12 Apr 2023 01:32:22 +0100 Subject: [PATCH 1/2] Added BH3 output file --- BH3/pyscf_def2-TZVPP_UHF-CCSDpT.txt | 395 ++++++++++++++++++++++++++++ 1 file changed, 395 insertions(+) create mode 100644 BH3/pyscf_def2-TZVPP_UHF-CCSDpT.txt diff --git a/BH3/pyscf_def2-TZVPP_UHF-CCSDpT.txt b/BH3/pyscf_def2-TZVPP_UHF-CCSDpT.txt new file mode 100644 index 0000000..7df3a31 --- /dev/null +++ b/BH3/pyscf_def2-TZVPP_UHF-CCSDpT.txt @@ -0,0 +1,395 @@ +#INFO: **** input file is /home/anant/hpqc/bh3.py **** +import numpy as np +import pyscf +from pyscf import gto, scf, ao2mo, fci,ci + +dis_BH = 1.1900 +ang_BH = 120 +ang_di = 180 + +molecule_z_mat = f""" +B +H 1 {dis_BH} +H 1 {dis_BH} 2 {ang_BH} +H 1 {dis_BH} 2 {ang_BH} 3 {ang_di} +""" + +mol = pyscf.M(atom=molecule_z_mat, basis='cc-pvDz', verbose=9, output='out_cisd.txt') +mhf = scf.RHF(mol).run() +mci = ci.CISD(mhf).set(conv_tol=1e-5, nroots=3) +e, civec = mci.kernel() +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='DESKTOP-0EI41DP', release='5.15.90.1-microsoft-standard-WSL2', version='#1 SMP Fri Jan 27 02:56:13 UTC 2023', machine='x86_64') Threads 12 +Python 3.10.6 (main, Mar 10 2023, 10:55:28) [GCC 11.3.0] +numpy 1.24.2 scipy 1.10.1 +Date: Tue Mar 28 14:37:14 2023 +PySCF version 2.2.0 +PySCF path /home/anant/.local/lib/python3.10/site-packages/pyscf + +[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 = 4 +[INPUT] num. electrons = 8 +[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 B 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] 2 H 1.190000000000 0.000000000000 0.000000000000 AA 2.248774088232 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] 3 H -0.595000000000 0.000000000000 1.030570230503 AA -1.124387044116 0.000000000000 1.947495487781 Bohr 0.0 +[INPUT] 4 H -0.595000000000 0.000000000000 -1.030570230503 AA -1.124387044116 0.000000000000 -1.947495487781 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] H +[INPUT] 0 0 [3 /1 ] 13.01 0.019685 + 1.962 0.137977 + 0.4446 0.478148 +[INPUT] 0 0 [1 /1 ] 0.122 1 +[INPUT] 1 0 [1 /1 ] 0.727 1 +[INPUT] B +[INPUT] 0 0 [8 /2 ] 4570 0.000696 -0.000139 + 685.9 0.005353 -0.001097 + 156.5 0.027134 -0.005444 + 44.47 0.10138 -0.021916 + 14.48 0.272055 -0.059751 + 5.131 0.448403 -0.138732 + 1.898 0.290123 -0.131482 + 0.3329 0.014322 0.539526 +[INPUT] 0 0 [1 /1 ] 0.1043 1 +[INPUT] 1 0 [3 /1 ] 6.001 0.035481 + 1.241 0.198072 + 0.3364 0.50523 +[INPUT] 1 0 [1 /1 ] 0.09538 1 +[INPUT] 2 0 [1 /1 ] 0.343 1 + +nuclear repulsion = 7.44052099102608 +number of shells = 14 +number of NR pGTOs = 47 +number of NR cGTOs = 29 +basis = cc-pvDz +ecp = {} +bas 0, expnt(s) = [4.570e+03 6.859e+02 1.565e+02 4.447e+01 1.448e+01 5.131e+00 1.898e+00 + 3.329e-01] +bas 1, expnt(s) = [0.1043] +bas 2, expnt(s) = [6.001 1.241 0.3364] +bas 3, expnt(s) = [0.09538] +bas 4, expnt(s) = [0.343] +bas 5, expnt(s) = [13.01 1.962 0.4446] +bas 6, expnt(s) = [0.122] +bas 7, expnt(s) = [0.727] +bas 8, expnt(s) = [13.01 1.962 0.4446] +bas 9, expnt(s) = [0.122] +bas 10, expnt(s) = [0.727] +bas 11, expnt(s) = [13.01 1.962 0.4446] +bas 12, expnt(s) = [0.122] +bas 13, expnt(s) = [0.727] +CPU time: 1.70 +arg.atm = [[ 5 20 1 23 0 0] + [ 1 24 1 27 0 0] + [ 1 28 1 31 0 0] + [ 1 32 1 35 0 0]] +arg.bas = [[ 0 0 8 2 0 46 54 0] + [ 0 0 1 1 0 70 71 0] + [ 0 1 3 1 0 72 75 0] + [ 0 1 1 1 0 78 79 0] + [ 0 2 1 1 0 80 81 0] + [ 1 0 3 1 0 36 39 0] + [ 1 0 1 1 0 42 43 0] + [ 1 1 1 1 0 44 45 0] + [ 2 0 3 1 0 36 39 0] + [ 2 0 1 1 0 42 43 0] + [ 2 1 1 1 0 44 45 0] + [ 3 0 3 1 0 36 39 0] + [ 3 0 1 1 0 42 43 0] + [ 3 1 1 1 0 44 45 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 + 2.24877409e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + -1.12438704e+00 0.00000000e+00 1.94749549e+00 0.00000000e+00 + -1.12438704e+00 2.38499412e-16 -1.94749549e+00 0.00000000e+00 + 1.30100000e+01 1.96200000e+00 4.44600000e-01 5.79764064e-01 + 9.83419580e-01 1.11930215e+00 1.22000000e-01 5.21536727e-01 + 7.27000000e-01 1.95840453e+00 4.57000000e+03 6.85900000e+02 + 1.56500000e+02 4.44700000e+01 1.44800000e+01 5.13100000e+00 + 1.89800000e+00 3.32900000e-01 9.76749703e-01 1.81146415e+00 + 3.03135274e+00 4.40797916e+00 5.09882412e+00 3.85972994e+00 + 1.18451677e+00 1.58480530e-02 -3.94994796e-01 -7.51694985e-01 + -1.23152518e+00 -1.92952790e+00 -2.26757167e+00 -2.41806283e+00 + -1.08699584e+00 1.20889101e+00 1.04300000e-01 4.63690561e-01 + 6.00100000e+00 1.24100000e+00 3.36400000e-01 1.48419032e+00 + 1.15545231e+00 5.76465506e-01 9.53800000e-02 1.54634374e-01 + 3.43000000e-01 4.01138269e-01] +ecpbas = [] + + +******** ******** +method = RHF +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/anant/hpqc/tmpiza3k9n7 +max_memory 4000 MB (current use 105 MB) +Set gradient conv threshold to 3.16228e-05 +Nelec from initial guess = 7.997209309221739 +E1 = -48.46718588305053 E_coul = 14.90720296106871 +init E= -26.1194619309557 +cond(S) = 244.3669599068409 + CPU time for initialize scf 0.17 sec, wall time 0.05 sec + HOMO = -0.379055619678895 LUMO = -0.0206626771518453 + mo_energy = +[-7.67534123 -0.88788192 -0.37905562 -0.37905562 -0.02066268 0.19776127 + 0.23430339 0.23430339 0.38796033 0.38796033 0.47170491 0.48444059 + 0.74820139 0.74820139 0.77939232 0.83037852 0.83037852 1.22258055 + 1.34564843 1.34564843 1.50888201 1.73664764 1.89372915 1.89372915 + 2.22017721 2.22017721 2.46108202 2.5628551 2.5628551 ] +E1 = -48.748144378130185 E_coul = 14.932620491501307 +cycle= 1 E= -26.3750028956028 delta_E= -0.256 |g|= 0.183 |ddm|= 1.36 + CPU time for cycle= 1 0.02 sec, wall time 0.00 sec +diis-norm(errvec)=0.258731 +diis-c [-0.06694158 1. ] + HOMO = -0.512188777410751 LUMO = 0.0490977908773403 + mo_energy = +[-7.68998195 -0.73366885 -0.51218878 -0.51218878 0.04909779 0.24021478 + 0.25271946 0.25271946 0.39246311 0.39246311 0.48577877 0.49346393 + 0.78117193 0.78117193 0.82327252 0.83677098 0.83677098 1.24451563 + 1.38579046 1.38579046 1.55269498 1.77370751 1.92622987 1.92622987 + 2.26429391 2.26429391 2.50843919 2.60263592 2.60263592] +E1 = -49.04459248344344 E_coul = 15.214222314587252 +cycle= 2 E= -26.3898491778301 delta_E= -0.0148 |g|= 0.0414 |ddm|= 0.217 + CPU time for cycle= 2 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=0.0585846 +diis-c [-0.00283201 -0.10711788 1.10711788] + HOMO = -0.492552175551849 LUMO = 0.0727445806216663 + mo_energy = +[-7.60591445 -0.7024512 -0.49255218 -0.49255218 0.07274458 0.25427332 + 0.26262181 0.26262181 0.40688058 0.40688058 0.50794118 0.51999203 + 0.8037354 0.8037354 0.84862156 0.86328448 0.86328448 1.26995106 + 1.41012299 1.41012299 1.57230745 1.7928275 1.94448622 1.94448622 + 2.28461746 2.28461746 2.5336033 2.6318173 2.6318173 ] +E1 = -49.02064157536357 E_coul = 15.189452035050632 +cycle= 3 E= -26.3906685492869 delta_E= -0.000819 |g|= 0.00791 |ddm|= 0.0524 + CPU time for cycle= 3 0.04 sec, wall time 0.00 sec +diis-norm(errvec)=0.0111798 +diis-c [-1.69543171e-05 -3.04919805e-02 -8.58786530e-02 1.11637063e+00] + HOMO = -0.496314214570203 LUMO = 0.0695870178037939 + mo_energy = +[-7.62082295 -0.70464627 -0.49631421 -0.49631421 0.06958702 0.25411153 + 0.26181975 0.26181975 0.40460478 0.40460478 0.5056866 0.51448873 + 0.80113943 0.80113943 0.84643193 0.85929655 0.85929655 1.26671662 + 1.40766519 1.40766519 1.57144388 1.79154813 1.94324091 1.94324091 + 2.28339968 2.28339968 2.53173709 2.62880398 2.62880398] +E1 = -49.026602829830246 E_coul = 15.195376576094539 +cycle= 4 E= -26.3907052627096 delta_E= -3.67e-05 |g|= 0.000681 |ddm|= 0.015 + CPU time for cycle= 4 0.00 sec, wall time 0.00 sec +diis-norm(errvec)=0.000963674 +diis-c [-1.79062779e-07 7.78517794e-03 1.22693616e-02 -2.64183606e-01 + 1.24412907e+00] + HOMO = -0.496374149390806 LUMO = 0.0695496976646685 + mo_energy = +[-7.62074272 -0.704544 -0.49637415 -0.49637415 0.0695497 0.25411218 + 0.2617742 0.2617742 0.40452178 0.40452178 0.50565761 0.51449108 + 0.80104965 0.80104965 0.84637795 0.85922103 0.85922103 1.26663164 + 1.40754095 1.40754095 1.57133597 1.79141808 1.9431208 1.9431208 + 2.28329009 2.28329009 2.53161402 2.62869307 2.62869307] +E1 = -49.02649237503368 E_coul = 15.195265808019757 +cycle= 5 E= -26.3907055759878 delta_E= -3.13e-07 |g|= 8.24e-05 |ddm|= 0.00185 + CPU time for cycle= 5 0.02 sec, wall time 0.00 sec +diis-norm(errvec)=0.000116477 +diis-c [-3.95692696e-09 -1.66281470e-03 -3.01596104e-03 6.01059877e-02 + -3.30730372e-01 1.27530316e+00] + HOMO = -0.496372227508107 LUMO = 0.0695627465476163 + mo_energy = +[-7.62069941 -0.70454293 -0.49637223 -0.49637223 0.06956275 0.25411944 + 0.26177384 0.26177384 0.40453197 0.40453197 0.50567133 0.51451565 + 0.80105422 0.80105422 0.84639231 0.85923569 0.85923569 1.26664399 + 1.40754704 1.40754704 1.57133393 1.79141384 1.94311803 1.94311803 + 2.28328789 2.28328789 2.53161152 2.62869469 2.62869469] +E1 = -49.02649572695757 E_coul = 15.195269154775792 +cycle= 6 E= -26.3907055811557 delta_E= -5.17e-09 |g|= 1.12e-05 |ddm|= 0.000298 + CPU time for cycle= 6 0.05 sec, wall time 0.00 sec +diis-norm(errvec)=1.57895e-05 +diis-c [-2.03211066e-11 2.34135306e-04 4.14344280e-04 -8.28342348e-03 + 4.95936094e-02 -2.99224694e-01 1.25726603e+00] + HOMO = -0.496369768831581 LUMO = 0.069562925562989 + mo_energy = +[-7.6206967 -0.70454159 -0.49636977 -0.49636977 0.06956293 0.25411798 + 0.26177286 0.26177286 0.40453079 0.40453079 0.50567102 0.51451626 + 0.80105296 0.80105296 0.84639074 0.85923537 0.85923537 1.26664316 + 1.40754513 1.40754513 1.5713324 1.79141185 1.94311622 1.94311622 + 2.28328605 2.28328605 2.53160926 2.62869285 2.62869285] +E1 = -49.02649627151231 E_coul = 15.195269699229067 +cycle= 7 E= -26.3907055812572 delta_E= -1.01e-10 |g|= 6.47e-07 |ddm|= 5.48e-05 + CPU time for cycle= 7 0.01 sec, wall time 0.00 sec + HOMO = -0.496369920732723 LUMO = 0.0695630089040861 + mo_energy = +[-7.62069676 -0.70454184 -0.49636992 -0.49636992 0.06956301 0.25411816 + 0.26177293 0.26177293 0.40453101 0.40453101 0.5056711 0.51451629 + 0.80105309 0.80105309 0.84639092 0.85923545 0.85923545 1.26664328 + 1.40754535 1.40754535 1.57133258 1.79141199 1.94311636 1.94311636 + 2.28328623 2.28328623 2.53160944 2.62869302 2.62869302] +E1 = -49.02649663947885 E_coul = 15.195270067195345 +Extra cycle E= -26.3907055812574 delta_E= -2.63e-13 |g|= 1.62e-07 |ddm|= 2.18e-06 + CPU time for scf_cycle 0.35 sec, wall time 0.07 sec + CPU time for SCF 0.35 sec, wall time 0.07 sec +converged SCF energy = -26.3907055812574 +E1 = -49.02649663947885 E_coul = 15.195270067195345 + CPU time for CCSD integral transformation 0.13 sec, wall time 0.01 sec + +******** ******** +CISD nocc = 4, nmo = 29 +max_cycle = 50 +direct = 0 +conv_tol = 1e-05 +max_cycle = 50 +max_space = 12 +lindep = 0 +nroots = 3 +max_memory 4000 MB (current use 146 MB) +Init t2, MP2 energy = -0.0938351313650219 +tol 1e-05 toloose 0.00316228 +max_cycle 50 max_space 18 max_memory 2000 incore True + CPU time for vvvv [0:7] 0.34 sec, wall time 0.03 sec + CPU time for vvvv [7:14] 0.34 sec, wall time 0.03 sec + CPU time for vvvv [14:21] 0.52 sec, wall time 0.04 sec + CPU time for vvvv [21:25] 0.02 sec, wall time 0.00 sec + CPU time for vvvv 1.22 sec, wall time 0.10 sec +max_memory 3848 MB, nocc,nvir = 4,25 blksize = 25 + CPU time for vvvv [0:7] 0.01 sec, wall time 0.00 sec + CPU time for vvvv [7:14] 0.01 sec, wall time 0.00 sec + CPU time for vvvv [14:21] 0.00 sec, wall time 0.00 sec + CPU time for vvvv [21:25] 0.01 sec, wall time 0.00 sec + CPU time for vvvv 0.03 sec, wall time 0.00 sec +max_memory 3848 MB, nocc,nvir = 4,25 blksize = 25 + CPU time for vvvv [0:7] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [7:14] 0.00 sec, wall time 0.00 sec + CPU time for vvvv [14:21] 0.00 sec, wall time 0.00 sec + CPU time for vvvv [21:25] 0.01 sec, wall time 0.00 sec + CPU time for vvvv 0.04 sec, wall time 0.00 sec +max_memory 3846 MB, nocc,nvir = 4,25 blksize = 25 +davidson 0 3 |r|= 0.323 e= [-0.07065808 0.25910409 0.25910409] max|de|= 0.259 lindep= 0.43 + CPU time for vvvv [0:7] 0.23 sec, wall time 0.02 sec + CPU time for vvvv [7:14] 0.55 sec, wall time 0.05 sec + CPU time for vvvv [14:21] 0.56 sec, wall time 0.05 sec + CPU time for vvvv [21:25] 0.30 sec, wall time 0.02 sec + CPU time for vvvv 1.64 sec, wall time 0.14 sec +max_memory 3847 MB, nocc,nvir = 4,25 blksize = 25 + CPU time for vvvv [0:7] 0.04 sec, wall time 0.00 sec + CPU time for vvvv [7:14] 0.04 sec, wall time 0.00 sec + CPU time for vvvv [14:21] 0.10 sec, wall time 0.01 sec + CPU time for vvvv [21:25] 0.01 sec, wall time 0.00 sec + CPU time for vvvv 0.19 sec, wall time 0.02 sec +max_memory 3847 MB, nocc,nvir = 4,25 blksize = 25 + CPU time for vvvv [0:7] 0.03 sec, wall time 0.00 sec + CPU time for vvvv [7:14] 0.01 sec, wall time 0.00 sec + CPU time for vvvv [14:21] 0.04 sec, wall time 0.00 sec + CPU time for vvvv [21:25] 0.01 sec, wall time 0.00 sec + CPU time for vvvv 0.12 sec, wall time 0.01 sec +max_memory 3847 MB, nocc,nvir = 4,25 blksize = 25 +davidson 1 6 |r|= 0.175 e= [-0.10078617 0.17972163 0.1797352 ] max|de|= -0.0794 lindep= 0.523 + CPU time for vvvv [0:7] 0.20 sec, wall time 0.02 sec + CPU time for vvvv [7:14] 0.57 sec, wall time 0.05 sec + CPU time for vvvv [14:21] 0.57 sec, wall time 0.05 sec + CPU time for vvvv [21:25] 0.34 sec, wall time 0.03 sec + CPU time for vvvv 1.68 sec, wall time 0.15 sec +max_memory 3847 MB, nocc,nvir = 4,25 blksize = 25 + CPU time for vvvv [0:7] 0.01 sec, wall time 0.00 sec + CPU time for vvvv [7:14] 0.01 sec, wall time 0.00 sec + CPU time for vvvv [14:21] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [21:25] 0.02 sec, wall time 0.00 sec + CPU time for vvvv 0.06 sec, wall time 0.00 sec +max_memory 3846 MB, nocc,nvir = 4,25 blksize = 25 + CPU time for vvvv [0:7] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [7:14] 0.00 sec, wall time 0.00 sec + CPU time for vvvv [14:21] 0.04 sec, wall time 0.00 sec + CPU time for vvvv [21:25] 0.01 sec, wall time 0.00 sec + CPU time for vvvv 0.09 sec, wall time 0.01 sec +max_memory 3846 MB, nocc,nvir = 4,25 blksize = 25 +Old state -> New state + 2 -> 1 + 1 -> 2 +davidson 2 9 |r|= 0.0265 e= [-0.11392324 0.17361375 0.17363002] max|de|= -0.0131 lindep= 0.965 + CPU time for vvvv [0:7] 0.21 sec, wall time 0.02 sec + CPU time for vvvv [7:14] 0.53 sec, wall time 0.04 sec + CPU time for vvvv [14:21] 0.57 sec, wall time 0.05 sec + CPU time for vvvv [21:25] 0.01 sec, wall time 0.00 sec + CPU time for vvvv 1.32 sec, wall time 0.11 sec +max_memory 3846 MB, nocc,nvir = 4,25 blksize = 25 + CPU time for vvvv [0:7] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [7:14] 0.00 sec, wall time 0.00 sec + CPU time for vvvv [14:21] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [21:25] 0.02 sec, wall time 0.00 sec + CPU time for vvvv 0.08 sec, wall time 0.01 sec +max_memory 3846 MB, nocc,nvir = 4,25 blksize = 25 + CPU time for vvvv [0:7] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [7:14] 0.00 sec, wall time 0.00 sec + CPU time for vvvv [14:21] 0.00 sec, wall time 0.00 sec + CPU time for vvvv [21:25] 0.01 sec, wall time 0.00 sec + CPU time for vvvv 0.04 sec, wall time 0.00 sec +max_memory 3846 MB, nocc,nvir = 4,25 blksize = 25 +davidson 3 12 |r|= 0.00607 e= [-0.11418754 0.17316642 0.17316764] max|de|= -0.000462 lindep= 0.984 + CPU time for vvvv [0:7] 0.22 sec, wall time 0.02 sec + CPU time for vvvv [7:14] 0.59 sec, wall time 0.05 sec + CPU time for vvvv [14:21] 0.52 sec, wall time 0.05 sec + CPU time for vvvv [21:25] 0.36 sec, wall time 0.03 sec + CPU time for vvvv 1.69 sec, wall time 0.15 sec +max_memory 3846 MB, nocc,nvir = 4,25 blksize = 25 + CPU time for vvvv [0:7] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [7:14] 0.01 sec, wall time 0.00 sec + CPU time for vvvv [14:21] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [21:25] 0.01 sec, wall time 0.00 sec + CPU time for vvvv 0.06 sec, wall time 0.01 sec +max_memory 3845 MB, nocc,nvir = 4,25 blksize = 25 + CPU time for vvvv [0:7] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [7:14] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [14:21] 0.03 sec, wall time 0.00 sec + CPU time for vvvv [21:25] 0.00 sec, wall time 0.00 sec + CPU time for vvvv 0.09 sec, wall time 0.01 sec +max_memory 3845 MB, nocc,nvir = 4,25 blksize = 25 +davidson 4 15 |r|= 0.00156 e= [-0.11419837 0.17314198 0.17314206] max|de|= -2.56e-05 lindep= 0.96 + CPU time for vvvv [0:7] 0.20 sec, wall time 0.02 sec + CPU time for vvvv [7:14] 0.52 sec, wall time 0.04 sec + CPU time for vvvv [14:21] 0.61 sec, wall time 0.06 sec + CPU time for vvvv [21:25] 0.08 sec, wall time 0.01 sec + CPU time for vvvv 1.41 sec, wall time 0.12 sec +max_memory 3845 MB, nocc,nvir = 4,25 blksize = 25 + CPU time for vvvv [0:7] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [7:14] 0.00 sec, wall time 0.00 sec + CPU time for vvvv [14:21] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [21:25] 0.00 sec, wall time 0.00 sec + CPU time for vvvv 0.05 sec, wall time 0.00 sec +max_memory 3845 MB, nocc,nvir = 4,25 blksize = 25 + CPU time for vvvv [0:7] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [7:14] 0.01 sec, wall time 0.00 sec + CPU time for vvvv [14:21] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [21:25] 0.01 sec, wall time 0.00 sec + CPU time for vvvv 0.09 sec, wall time 0.01 sec +max_memory 3845 MB, nocc,nvir = 4,25 blksize = 25 +root 0 converged |r|= 0.000201 e= -0.11419885172124196 max|de|= -4.85e-07 +root 1 converged |r|= 0.000383 e= 0.17314072579792275 max|de|= -1.25e-06 +root 2 converged |r|= 0.000396 e= 0.17314073732452573 max|de|= -1.32e-06 +converged 5 18 |r|= 0.000396 e= [-0.11419885 0.17314073 0.17314074] max|de|= -1.32e-06 +RCISD converged +RCISD root 0 E = -26.50490443297867 +RCISD root 1 E = -26.2175648554595 +RCISD root 2 E = -26.2175648439329 From 885aa7f73131d497f3882b5bfb0e4c3e711ebe5b Mon Sep 17 00:00:00 2001 From: CodeAnt100 Date: Thu, 13 Apr 2023 20:22:30 +0100 Subject: [PATCH 2/2] Added separate files for neutral abnd cation calculations for BH3 --- BH3+/pyscf_def2-TZVPP_UHF-CCSDpT.txt | 1302 ++++++++++++++++++++++++++ BH3/pyscf_def2-TZVPP_UHF-CCSDpT.txt | 992 +++++++++++++------- 2 files changed, 1981 insertions(+), 313 deletions(-) create mode 100644 BH3+/pyscf_def2-TZVPP_UHF-CCSDpT.txt diff --git a/BH3+/pyscf_def2-TZVPP_UHF-CCSDpT.txt b/BH3+/pyscf_def2-TZVPP_UHF-CCSDpT.txt new file mode 100644 index 0000000..7f615c1 --- /dev/null +++ b/BH3+/pyscf_def2-TZVPP_UHF-CCSDpT.txt @@ -0,0 +1,1302 @@ +#INFO: **** input file is /home/anant/hpqc/bh3_cation.py **** +import pyscf, numpy as np +from pyscf import gto, scf, ao2mo, fci, ci, cc +from pyscf.lib import logger + + +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 construction +dis_BH = 1.1900 +ang_BH = 120 +ang_di = 180 + +z_matrix = f""" +B +H 1 {dis_BH} +H 1 {dis_BH} 2 {ang_BH} +H 1 {dis_BH} 2 {ang_BH} 3 {ang_di} +""" + +# Calculation for cation molecule +cat_mol = pyscf.M(atom=z_matrix, basis='def2-TZVPP', verbose=9, spin=1, charge=1) +# cat_mol.symmetry = False +# cat_mhf = cat_mol.UHF().set(conv_tol=1e-10,max_cycle=999,direct_scf_tol=1e-14) # Hartree-Fock calculation, mean-field object created +cat_mhf = scf.UHF(cat_mol).run() +cat_mhf = stable_opt_internal(cat_mhf) # Opimize the HF solution using stability analysis +cat_mcc = cc.UCCSD(cat_mhf).set(conv_tol=1e-7, frozen=1) # Post-Hartree-Fock +cat_tup = cat_mcc.kernel() # +cat_et = cat_mcc.ccsd_t() # +cat_E = cat_mcc.e_tot + cat_et # + +print("Cation molecule UCCSD(T) energy (hartrees) =", cat_E) +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='DESKTOP-0EI41DP', release='5.15.90.1-microsoft-standard-WSL2', version='#1 SMP Fri Jan 27 02:56:13 UTC 2023', machine='x86_64') Threads 12 +Python 3.10.6 (main, Mar 10 2023, 10:55:28) [GCC 11.3.0] +numpy 1.24.2 scipy 1.10.1 +Date: Thu Apr 13 20:15:01 2023 +PySCF version 2.2.0 +PySCF path /home/anant/.local/lib/python3.10/site-packages/pyscf + +[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 = 4 +[INPUT] num. electrons = 7 +[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 B 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] 2 H 1.190000000000 0.000000000000 0.000000000000 AA 2.248774088232 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] 3 H -0.595000000000 0.000000000000 1.030570230503 AA -1.124387044116 0.000000000000 1.947495487781 Bohr 0.0 +[INPUT] 4 H -0.595000000000 0.000000000000 -1.030570230503 AA -1.124387044116 0.000000000000 -1.947495487781 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] B +[INPUT] 0 0 [6 /1 ] 8564.8660687 0.00022837198155 + 1284.1516263 0.0017682576447 + 292.27871604 0.0091407080516 + 82.775469176 0.036342638989 + 27.017939269 0.11063458441 + 9.814961966 0.23367344321 +[INPUT] 0 0 [2 /1 ] 3.9318559059 0.41818777978 + 1.6595599712 0.22325473798 +[INPUT] 0 0 [1 /1 ] 0.35762965239 1 +[INPUT] 0 0 [1 /1 ] 0.14246277496 1 +[INPUT] 0 0 [1 /1 ] 0.060560594768 1 +[INPUT] 1 0 [4 /1 ] 22.453875803 0.0050265575179 + 5.104505833 0.032801738965 + 1.4986081344 0.13151230768 + 0.50927831315 0.33197167769 +[INPUT] 1 0 [1 /1 ] 0.18147077798 1 +[INPUT] 1 0 [1 /1 ] 0.064621893904 1 +[INPUT] 2 0 [1 /1 ] 0.661 1 +[INPUT] 2 0 [1 /1 ] 0.199 1 +[INPUT] 3 0 [1 /1 ] 0.49 1 +[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 + +nuclear repulsion = 7.44052099102608 +number of shells = 29 +number of NR pGTOs = 94 +number of NR cGTOs = 73 +basis = def2-TZVPP +ecp = {} +bas 0, expnt(s) = [8564.8660687 1284.1516263 292.27871604 82.77546918 27.01793927 + 9.81496197] +bas 1, expnt(s) = [3.93185591 1.65955997] +bas 2, expnt(s) = [0.35762965] +bas 3, expnt(s) = [0.14246277] +bas 4, expnt(s) = [0.06056059] +bas 5, expnt(s) = [22.4538758 5.10450583 1.49860813 0.50927831] +bas 6, expnt(s) = [0.18147078] +bas 7, expnt(s) = [0.06462189] +bas 8, expnt(s) = [0.661] +bas 9, expnt(s) = [0.199] +bas 10, expnt(s) = [0.49] +bas 11, expnt(s) = [34.061341 5.1235746 1.1646626] +bas 12, expnt(s) = [0.32723041] +bas 13, expnt(s) = [0.10307241] +bas 14, expnt(s) = [1.407] +bas 15, expnt(s) = [0.388] +bas 16, expnt(s) = [1.057] +bas 17, expnt(s) = [34.061341 5.1235746 1.1646626] +bas 18, expnt(s) = [0.32723041] +bas 19, expnt(s) = [0.10307241] +bas 20, expnt(s) = [1.407] +bas 21, expnt(s) = [0.388] +bas 22, expnt(s) = [1.057] +bas 23, expnt(s) = [34.061341 5.1235746 1.1646626] +bas 24, expnt(s) = [0.32723041] +bas 25, expnt(s) = [0.10307241] +bas 26, expnt(s) = [1.407] +bas 27, expnt(s) = [0.388] +bas 28, expnt(s) = [1.057] +CPU time: 0.38 +arg.atm = [[ 5 20 1 23 0 0] + [ 1 24 1 27 0 0] + [ 1 28 1 31 0 0] + [ 1 32 1 35 0 0]] +arg.bas = [[ 0 0 6 1 0 36 42 0] + [ 0 0 2 1 0 48 50 0] + [ 0 0 1 1 0 52 53 0] + [ 0 0 1 1 0 54 55 0] + [ 0 0 1 1 0 56 57 0] + [ 0 1 4 1 0 58 62 0] + [ 0 1 1 1 0 66 67 0] + [ 0 1 1 1 0 68 69 0] + [ 0 2 1 1 0 70 71 0] + [ 0 2 1 1 0 72 73 0] + [ 0 3 1 1 0 74 75 0] + [ 1 0 3 1 0 76 79 0] + [ 1 0 1 1 0 82 83 0] + [ 1 0 1 1 0 84 85 0] + [ 1 1 1 1 0 86 87 0] + [ 1 1 1 1 0 88 89 0] + [ 1 2 1 1 0 90 91 0] + [ 2 0 3 1 0 76 79 0] + [ 2 0 1 1 0 82 83 0] + [ 2 0 1 1 0 84 85 0] + [ 2 1 1 1 0 86 87 0] + [ 2 1 1 1 0 88 89 0] + [ 2 2 1 1 0 90 91 0] + [ 3 0 3 1 0 76 79 0] + [ 3 0 1 1 0 82 83 0] + [ 3 0 1 1 0 84 85 0] + [ 3 1 1 1 0 86 87 0] + [ 3 1 1 1 0 88 89 0] + [ 3 2 1 1 0 90 91 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 + 2.24877409e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + -1.12438704e+00 0.00000000e+00 1.94749549e+00 0.00000000e+00 + -1.12438704e+00 2.38499412e-16 -1.94749549e+00 0.00000000e+00 + 8.56486607e+03 1.28415163e+03 2.92278716e+02 8.27754692e+01 + 2.70179393e+01 9.81496197e+00 1.43405955e+00 2.67541839e+00 + 4.55734247e+00 7.03439308e+00 9.24728002e+00 9.13923318e+00 + 3.93185591e+00 1.65955997e+00 4.73725991e+00 1.32435092e+00 + 3.57629652e-01 1.16839628e+00 1.42462775e-01 5.85856259e-01 + 6.05605948e-02 3.08430717e-01 2.24538758e+01 5.10450583e+00 + 1.49860813e+00 5.09278313e-01 1.59547948e+00 1.63435133e+00 + 1.41606415e+00 9.27473338e-01 1.81470778e-01 3.45535576e-01 + 6.46218939e-02 9.50515044e-02 6.61000000e-01 1.26439258e+00 + 1.99000000e-01 1.54711383e-01 4.90000000e-01 3.96233820e-01 + 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] +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/anant/hpqc/tmpkxcrtnwo +max_memory 4000 MB (current use 84 MB) +number electrons alpha = 4 beta = 3 +Set gradient conv threshold to 3.16228e-05 +Nelec from initial guess = (3.9998032582491145, 3.9998032582491145) +E1 = -48.473476001303496 Ecoul = 14.915381349724347 +init E= -26.1175736605531 +cond(S) = 1929.121343725934 + CPU time for initialize scf 0.71 sec, wall time 0.09 sec + alpha nocc = 4 HOMO = -0.379717113246463 LUMO = -0.0256952145358463 + +WARN: beta nocc = 3 HOMO -0.379717113246465 >= LUMO -0.379717113246463 + + +WARN: system HOMO -0.379717113246463 >= system LUMO -0.379717113246463 + + alpha mo_energy = +[-7.67386489 -0.8880768 -0.37971711 -0.37971711 -0.02569521 0.12799807 + 0.16304575 0.16304575 0.21656022 0.24867382 0.2504836 0.2504836 + 0.51195933 0.51195933 0.52476328 0.52476328 0.54911586 0.73002676 + 0.75542546 0.84491881 0.84491881 0.90536078 0.90536078 0.90983454 + 1.09204559 1.11405383 1.11405383 1.12857012 1.40300132 1.40300132 + 1.58416651 1.6175404 1.6175404 1.97332162 1.97332162 2.07837017 + 2.11872739 2.11872739 2.22786496 2.23096693 2.23096693 2.37095404 + 2.42016003 2.44034565 2.44034565 3.08507487 3.08507487 3.26267371 + 3.41702742 3.73115528 3.73115528 3.81668923 3.81668923 3.98464812 + 4.01133075 4.06089446 4.13559617 4.13559617 4.20578886 4.20578886 + 4.32374695 4.5160532 4.5160532 4.70802831 4.70802831 4.81835927 + 4.81835927 4.8300824 5.06059283 5.06059283 5.36084575 5.72338204 + 16.37046697] + beta mo_energy = +[-7.67386489 -0.8880768 -0.37971711 -0.37971711 -0.02569521 0.12799807 + 0.16304575 0.16304575 0.21656022 0.24867382 0.2504836 0.2504836 + 0.51195933 0.51195933 0.52476328 0.52476328 0.54911586 0.73002676 + 0.75542546 0.84491881 0.84491881 0.90536078 0.90536078 0.90983454 + 1.09204559 1.11405383 1.11405383 1.12857012 1.40300132 1.40300132 + 1.58416651 1.6175404 1.6175404 1.97332162 1.97332162 2.07837017 + 2.11872739 2.11872739 2.22786496 2.23096693 2.23096693 2.37095404 + 2.42016003 2.44034565 2.44034565 3.08507487 3.08507487 3.26267371 + 3.41702742 3.73115528 3.73115528 3.81668923 3.81668923 3.98464812 + 4.01133075 4.06089446 4.13559617 4.13559617 4.20578886 4.20578886 + 4.32374695 4.5160532 4.5160532 4.70802831 4.70802831 4.81835927 + 4.81835927 4.8300824 5.06059283 5.06059283 5.36084575 5.72338204 + 16.37046697] +multiplicity = 0.75 2S+1 = 2 +E1 = -45.39448480951916 Ecoul = 12.081012662211693 +cycle= 1 E= -25.8729511562814 delta_E= 0.245 |g|= 0.259 |ddm|= 0.753 + CPU time for cycle= 1 0.11 sec, wall time 0.01 sec +diis-norm(errvec)=0.366168 +diis-c [-0.13407934 1. ] + alpha nocc = 4 HOMO = -0.888293520073032 LUMO = -0.305106555099542 + beta nocc = 3 HOMO = -0.842817530535049 LUMO = -0.515377250902951 + alpha mo_energy = +[-8.18440426e+00 -1.18272738e+00 -9.67590634e-01 -8.88293520e-01 + -3.05106555e-01 -1.05860286e-01 -6.90459454e-02 -6.34211833e-02 + -4.11741248e-02 -1.45864736e-02 -6.54929940e-03 3.21917584e-03 + 1.68818759e-01 2.00884464e-01 2.31371012e-01 2.49088851e-01 + 2.91462217e-01 4.15071282e-01 4.59205455e-01 5.00386355e-01 + 5.19154636e-01 5.87973098e-01 5.94977529e-01 6.30799934e-01 + 7.17342523e-01 7.52888058e-01 8.16982416e-01 8.32605659e-01 + 1.07839021e+00 1.11598957e+00 1.21064510e+00 1.28282023e+00 + 1.29669541e+00 1.55468441e+00 1.57169099e+00 1.70261405e+00 + 1.72930549e+00 1.73834770e+00 1.82751364e+00 1.85720366e+00 + 1.86271133e+00 1.99448134e+00 2.00494331e+00 2.05662761e+00 + 2.06324119e+00 2.66399977e+00 2.78903628e+00 2.90678017e+00 + 3.05335764e+00 3.33721007e+00 3.42299693e+00 3.44386660e+00 + 3.45975963e+00 3.63539613e+00 3.63565154e+00 3.68221695e+00 + 3.75941476e+00 3.79674559e+00 3.81569214e+00 3.89995114e+00 + 3.98601726e+00 4.15680495e+00 4.17051618e+00 4.30653197e+00 + 4.38339557e+00 4.39522320e+00 4.44679631e+00 4.50565010e+00 + 4.69014852e+00 4.69974989e+00 5.00694970e+00 5.36605206e+00 + 1.58719738e+01] + beta mo_energy = +[-8.17814040e+00 -1.04857115e+00 -8.42817531e-01 -5.15377251e-01 + -2.88680928e-01 -8.78750454e-02 -5.00049458e-02 -3.38952883e-02 + -1.16927385e-02 5.11094272e-03 6.65265889e-03 1.03318746e-02 + 2.07136762e-01 2.07213368e-01 2.71306040e-01 2.73012765e-01 + 3.01484790e-01 4.41538535e-01 4.72853879e-01 5.32406369e-01 + 5.39188840e-01 6.06345042e-01 6.17722524e-01 6.38965064e-01 + 7.36145990e-01 7.74595449e-01 8.30247596e-01 8.40756127e-01 + 1.09816435e+00 1.13076285e+00 1.24268859e+00 1.30054618e+00 + 1.30918272e+00 1.57853112e+00 1.58243967e+00 1.71858442e+00 + 1.74978772e+00 1.75202517e+00 1.84600381e+00 1.86595761e+00 + 1.87361593e+00 2.01908913e+00 2.03350493e+00 2.07060667e+00 + 2.07441960e+00 2.70886213e+00 2.80560039e+00 2.92838997e+00 + 3.07406249e+00 3.35762269e+00 3.43321918e+00 3.46062713e+00 + 3.48501592e+00 3.65325135e+00 3.65960325e+00 3.71265836e+00 + 3.77961111e+00 3.81779778e+00 3.83707482e+00 3.91229443e+00 + 3.99762511e+00 4.17287511e+00 4.19034895e+00 4.32217034e+00 + 4.39028053e+00 4.41846181e+00 4.46786525e+00 4.51353145e+00 + 4.70440498e+00 4.71272475e+00 5.02019009e+00 5.37979519e+00 + 1.58756698e+01] +multiplicity = 0.75524287 2S+1 = 2.005236 +E1 = -46.102818853189774 Ecoul = 12.723031227870406 +cycle= 2 E= -25.9392666342933 delta_E= -0.0663 |g|= 0.0642 |ddm|= 0.238 + CPU time for cycle= 2 0.18 sec, wall time 0.02 sec +diis-norm(errvec)=0.09073 +diis-c [-0.00792745 -0.0516663 1.0516663 ] + alpha nocc = 4 HOMO = -0.846315762254445 LUMO = -0.233285957632464 + beta nocc = 3 HOMO = -0.800703817681855 LUMO = -0.42831104514456 + alpha mo_energy = +[-7.98263244e+00 -1.11743849e+00 -9.26618367e-01 -8.46315762e-01 + -2.33285958e-01 -7.81729976e-02 -4.63318838e-02 -4.25193402e-02 + -1.70362029e-02 1.38853664e-02 1.98487279e-02 3.39756478e-02 + 2.12186409e-01 2.39958960e-01 2.60216309e-01 2.73751413e-01 + 3.14580200e-01 4.57342797e-01 4.94954988e-01 5.46784966e-01 + 5.71816134e-01 6.17525537e-01 6.24874773e-01 6.48951171e-01 + 7.72313273e-01 8.27727914e-01 8.41753732e-01 8.52532026e-01 + 1.10825220e+00 1.13961186e+00 1.27006998e+00 1.32994728e+00 + 1.34036616e+00 1.64416433e+00 1.66695467e+00 1.77623571e+00 + 1.79787818e+00 1.81255685e+00 1.89250679e+00 1.92273192e+00 + 1.92915231e+00 2.06480178e+00 2.09258032e+00 2.13853091e+00 + 2.14477883e+00 2.72528877e+00 2.81763834e+00 2.94986827e+00 + 3.10137372e+00 3.38777151e+00 3.45224866e+00 3.49503699e+00 + 3.50777239e+00 3.67543194e+00 3.68871848e+00 3.73298900e+00 + 3.81166431e+00 3.84802688e+00 3.86565311e+00 3.92311172e+00 + 4.01683277e+00 4.20472886e+00 4.21352465e+00 4.36576226e+00 + 4.42573055e+00 4.46679481e+00 4.51993150e+00 4.54560399e+00 + 4.75743043e+00 4.76173360e+00 5.05812437e+00 5.42204982e+00 + 1.60565072e+01] + beta mo_energy = +[-7.97689654 -0.97652091 -0.80070382 -0.42831105 -0.22355132 -0.07091667 + -0.03605044 -0.02670642 0.01711658 0.02876146 0.03721794 0.04034774 + 0.24268394 0.24646341 0.30086911 0.30508412 0.3292542 0.48380081 + 0.50625353 0.58359907 0.60004059 0.63757158 0.64639989 0.65642575 + 0.80576544 0.83591624 0.8530409 0.85919597 1.12897741 1.15071481 + 1.30743854 1.3520791 1.35614763 1.66986563 1.67730481 1.79290511 + 1.82143498 1.82347708 1.91222287 1.93341495 1.9389098 2.09357198 + 2.12884823 2.15700858 2.15923558 2.77916552 2.83653315 2.97466823 + 3.12257131 3.41058603 3.46277782 3.51294321 3.53361007 3.69364205 + 3.72176409 3.76053937 3.84272226 3.87406419 3.89012276 3.93663077 + 4.02992767 4.22342107 4.23687875 4.38490789 4.43325706 4.49380402 + 4.5475014 4.55418118 4.77523608 4.77778836 5.07434891 5.43891234 + 16.05898433] +multiplicity = 0.76177647 2S+1 = 2.011742 +E1 = -46.08717636493118 Ecoul = 12.703248374673581 +cycle= 3 E= -25.9434069992315 delta_E= -0.00414 |g|= 0.023 |ddm|= 0.0815 + CPU time for cycle= 3 0.23 sec, wall time 0.02 sec +diis-norm(errvec)=0.0324679 +diis-c [-5.10207584e-04 -2.99005512e-02 -2.74713821e-01 1.30461437e+00] + alpha nocc = 4 HOMO = -0.844822009927399 LUMO = -0.232542841366354 + beta nocc = 3 HOMO = -0.803396582482251 LUMO = -0.420545161578433 + alpha mo_energy = +[-7.99756845 -1.12296002 -0.93265446 -0.84482201 -0.23254284 -0.07764927 + -0.04590677 -0.04100209 -0.0169207 0.01690095 0.02241871 0.03350295 + 0.2128706 0.24197309 0.25896564 0.27404679 0.31548952 0.45821574 + 0.49515038 0.54713613 0.57227353 0.61728069 0.62699302 0.652089 + 0.77049884 0.82525652 0.84463808 0.85539159 1.10884278 1.14303882 + 1.26719956 1.33194342 1.34153671 1.64202487 1.6649618 1.77605637 + 1.79765939 1.81193369 1.89138638 1.92358542 1.92928374 2.06521559 + 2.08769501 2.13902339 2.14485752 2.72462697 2.82588749 2.95433993 + 3.1049026 3.38990333 3.45923943 3.4987619 3.51108566 3.68036642 + 3.69273849 3.73567148 3.81540942 3.85422506 3.86927989 3.93151293 + 4.02176256 4.2094972 4.21810828 4.3669823 4.4313807 4.46642121 + 4.52235652 4.5512491 4.76112007 4.76543997 5.06232507 5.42668777 + 16.04314538] + beta mo_energy = +[-7.99340535 -0.97434956 -0.80339658 -0.42054516 -0.2257632 -0.07054087 + -0.03608884 -0.02514634 0.01739215 0.02920371 0.03595856 0.04199755 + 0.24211073 0.24691009 0.30154516 0.30690487 0.32999343 0.48601132 + 0.50645398 0.58247002 0.60078513 0.63803826 0.64840366 0.65961689 + 0.80544129 0.83214734 0.85626548 0.86178955 1.13069258 1.15413459 + 1.30732053 1.35352604 1.35710093 1.66536439 1.67563298 1.79120302 + 1.82112227 1.82303099 1.91114455 1.9320988 1.93960132 2.09487879 + 2.12606324 2.1564711 2.15857338 2.7850865 2.84603883 2.98110449 + 3.12750236 3.41429822 3.47006052 3.51722764 3.54025821 3.69984331 + 3.7288119 3.76674716 3.84839156 3.88261186 3.89566966 3.94591135 + 4.0355323 4.22940852 4.24363329 4.3872674 4.43893873 4.49556177 + 4.55238671 4.5597795 4.77971149 4.78213272 5.07952564 5.44482157 + 16.04459271] +multiplicity = 0.76659146 2S+1 = 2.0165232 +E1 = -46.09072621873683 Ecoul = 12.705954921908454 +cycle= 4 E= -25.9442503058023 delta_E= -0.000843 |g|= 0.00809 |ddm|= 0.0348 + CPU time for cycle= 4 0.16 sec, wall time 0.02 sec +diis-norm(errvec)=0.0114364 +diis-c [-6.21670647e-05 1.15653308e-02 1.19653278e-01 -7.24964257e-01 + 1.59374565e+00] + alpha nocc = 4 HOMO = -0.843817565332546 LUMO = -0.23349748896005 + beta nocc = 3 HOMO = -0.805509089950142 LUMO = -0.418988379364569 + alpha mo_energy = +[-7.99975731 -1.12691995 -0.93439654 -0.84381757 -0.23349749 -0.07840524 + -0.04657784 -0.04112866 -0.01823444 0.01685514 0.02238613 0.03300324 + 0.21177164 0.24165458 0.25740434 0.27337483 0.31536417 0.45707979 + 0.49407032 0.5465456 0.57139136 0.61602334 0.62616343 0.65256036 + 0.76769437 0.8239579 0.84477452 0.85570236 1.1073226 1.14313083 + 1.26425381 1.33188435 1.34131862 1.64048947 1.66318656 1.77449431 + 1.79674139 1.81047884 1.88987905 1.92277908 1.92825061 2.06344861 + 2.08439345 2.13867963 2.144363 2.72032814 2.82626824 2.95290615 + 3.10298018 3.38736842 3.45943849 3.49698871 3.50905393 3.67910254 + 3.69087288 3.73283201 3.8133682 3.85358292 3.86711879 3.93172926 + 4.0210732 4.20827125 4.21677459 4.36469068 4.43156738 4.46329546 + 4.52028288 4.55147385 4.76001516 4.76441048 5.06129848 5.42532499 + 16.04117049] + beta mo_energy = +[-7.99593147 -0.97567389 -0.80550909 -0.41898838 -0.22736068 -0.07092465 + -0.036597 -0.02493483 0.01653751 0.02847239 0.03523799 0.04136631 + 0.24099584 0.24596439 0.30084309 0.30627754 0.32956899 0.48536138 + 0.50547979 0.58100012 0.59971331 0.63711113 0.647728 0.6598137 + 0.80372317 0.83043058 0.85645793 0.86183179 1.12966364 1.15419961 + 1.30564655 1.35274902 1.35654543 1.66274317 1.67383359 1.78889974 + 1.81934256 1.82205839 1.909717 1.93023036 1.93854986 2.09306295 + 2.12344566 2.15516842 2.1573728 2.7832398 2.84643821 2.98024646 + 3.12614084 3.41236304 3.47024868 3.5156166 3.53963863 3.69903009 + 3.72767932 3.76554843 3.84663594 3.88237038 3.89407343 3.94626259 + 4.03506004 4.22843814 4.24298169 4.385304 4.43896267 4.49324658 + 4.55089041 4.55980753 4.77854823 4.78109121 5.07866339 5.44371061 + 16.04237517] +multiplicity = 0.76793478 2S+1 = 2.0178551 +E1 = -46.088038794702776 Ecoul = 12.70309017403363 +cycle= 5 E= -25.9444276296431 delta_E= -0.000177 |g|= 0.00356 |ddm|= 0.0136 + CPU time for cycle= 5 0.24 sec, wall time 0.03 sec +diis-norm(errvec)=0.00503628 +diis-c [-1.45297915e-05 -4.38206069e-03 -3.87535474e-02 3.03330666e-01 + -1.01329036e+00 1.75309530e+00] + alpha nocc = 4 HOMO = -0.842546332652032 LUMO = -0.233540381032336 + beta nocc = 3 HOMO = -0.806136199580918 LUMO = -0.418071891160716 + alpha mo_energy = +[-7.99955868 -1.12899882 -0.93370112 -0.84254633 -0.23354038 -0.07871046 + -0.04678301 -0.04095237 -0.01862362 0.01718855 0.02270878 0.03303743 + 0.21163363 0.24178235 0.25704995 0.27331493 0.31575329 0.45690922 + 0.49373479 0.54721013 0.57154849 0.61574958 0.62609024 0.65321842 + 0.76654346 0.82402007 0.84542996 0.85627156 1.10683139 1.14358828 + 1.26321932 1.33269977 1.34188686 1.6408246 1.66301659 1.77437483 + 1.79735778 1.81041463 1.8899684 1.92326053 1.92841139 2.06336673 + 2.0834688 2.1397634 2.14524323 2.71864922 2.82752346 2.9529299 + 3.10254815 3.38657453 3.46031457 3.49671028 3.50861954 3.67902183 + 3.69090413 3.7317319 3.81314815 3.85444171 3.86657613 3.93272628 + 4.02131788 4.20839968 4.21679868 4.36420433 4.43259652 4.46223628 + 4.52026506 4.55246517 4.76049684 4.76485262 5.06162857 5.42552998 + 16.04127998] + beta mo_energy = +[-7.99587784 -0.97609292 -0.8061362 -0.41807189 -0.22729821 -0.07098462 + -0.03678943 -0.02466005 0.01634166 0.02874814 0.03524752 0.04132603 + 0.24111006 0.24594954 0.30080673 0.30634514 0.32963851 0.48543203 + 0.50536379 0.5810229 0.59968049 0.63689133 0.64767071 0.66035282 + 0.80319897 0.83031601 0.85707741 0.86222925 1.12934403 1.15463871 + 1.30521819 1.35299309 1.35684967 1.66256875 1.67393782 1.7885906 + 1.81936222 1.8224654 1.90979917 1.93017193 1.93885655 2.09290909 + 2.12286761 2.1555501 2.15775851 2.78245833 2.84729394 2.98031702 + 3.12593413 3.41177284 3.47100332 3.51534571 3.53982894 3.69909591 + 3.72768005 3.76518618 3.84630777 3.88301656 3.89361495 3.94706543 + 4.03532616 4.22848236 4.2431634 4.384883 4.43980223 4.49248724 + 4.55086674 4.56059156 4.77880483 4.78135975 5.0789046 5.44386465 + 16.0424068 ] +multiplicity = 0.76753762 2S+1 = 2.0174614 +E1 = -46.086511595903886 Ecoul = 12.701514887139286 +cycle= 6 E= -25.9444757177385 delta_E= -4.81e-05 |g|= 0.00178 |ddm|= 0.00692 + CPU time for cycle= 6 0.24 sec, wall time 0.02 sec +diis-norm(errvec)=0.00251434 +diis-c [-1.77396710e-06 1.17442649e-03 2.50166049e-02 -1.83254495e-01 + 7.58819795e-01 -1.89991877e+00 2.29816244e+00] + alpha nocc = 4 HOMO = -0.841716034292303 LUMO = -0.233724888148688 + beta nocc = 3 HOMO = -0.806508609776515 LUMO = -0.417963370532321 + alpha mo_energy = +[-7.99984414 -1.1303111 -0.93272532 -0.84171603 -0.23372489 -0.07897129 + -0.04691367 -0.04087063 -0.01891767 0.01733693 0.02290785 0.03296661 + 0.21151194 0.2417464 0.25673623 0.27325248 0.31598355 0.45678389 + 0.49341348 0.54764873 0.57151667 0.61557785 0.62608239 0.65368879 + 0.76578137 0.82386762 0.84595913 0.85668012 1.10655526 1.14393349 + 1.26244868 1.33324949 1.34223694 1.64082232 1.66257938 1.77409457 + 1.79764658 1.81015391 1.88988688 1.92345505 1.92835109 2.0632161 + 2.08268742 2.14030558 2.14563065 2.71764065 2.82865262 2.95312633 + 3.10235516 3.38613604 3.46107003 3.49662218 3.508435 3.6791013 + 3.69109578 3.73109968 3.81316315 3.85519009 3.86633051 3.93368041 + 4.02164006 4.20862226 4.21698916 4.36391677 4.43336024 4.46151596 + 4.52033371 4.55325886 4.76087633 4.7651883 5.06194612 5.42576096 + 16.04103398] + beta mo_energy = +[-7.99618625 -0.97631101 -0.80650861 -0.41796337 -0.22724036 -0.07100761 + -0.03695463 -0.02446813 0.01615093 0.0289939 0.03522223 0.04130495 + 0.24125806 0.24585324 0.30074111 0.3063701 0.32958376 0.48542849 + 0.50531378 0.58101637 0.59950929 0.63667345 0.64759554 0.66072952 + 0.80272029 0.83011716 0.85746973 0.86249213 1.12908853 1.15496654 + 1.30483317 1.35312113 1.35697768 1.66243915 1.67380211 1.78839014 + 1.81935129 1.82254423 1.9097041 1.93012381 1.93894008 2.09276637 + 2.12236893 2.15567673 2.15784503 2.78183375 2.84788901 2.98035069 + 3.1258122 3.41136777 3.47158115 3.51520777 3.53995021 3.69919093 + 3.72762237 3.76494915 3.84610803 3.88340538 3.8932969 3.94768745 + 4.03556508 4.22852226 4.24333566 4.38456809 4.44037748 4.49189107 + 4.55078713 4.56118389 4.77892592 4.78154582 5.07906906 5.4439729 + 16.04215628] +multiplicity = 0.76666866 2S+1 = 2.0165998 +E1 = -46.086385603614126 Ecoul = 12.701375151028028 +cycle= 7 E= -25.94448946156 delta_E= -1.37e-05 |g|= 0.000575 |ddm|= 0.00475 + CPU time for cycle= 7 0.10 sec, wall time 0.01 sec +diis-norm(errvec)=0.000813605 +diis-c [-3.33473551e-07 -3.38264555e-04 -1.09086325e-02 8.26977950e-02 + -3.73866476e-01 1.05048066e+00 -1.52405465e+00 1.77598956e+00] + alpha nocc = 4 HOMO = -0.841598550053821 LUMO = -0.233766636132897 + beta nocc = 3 HOMO = -0.806565843583433 LUMO = -0.417965813774139 + alpha mo_energy = +[-7.99986817 -1.13067221 -0.93255897 -0.84159855 -0.23376664 -0.07902796 + -0.04693441 -0.04084764 -0.01898635 0.01738786 0.02293949 0.03295453 + 0.21149244 0.2417376 0.25665304 0.27324438 0.31605102 0.45676568 + 0.49333537 0.54772776 0.57146681 0.61555598 0.62607761 0.653806 + 0.76561915 0.82386025 0.84612691 0.85674794 1.10649738 1.14400706 + 1.26227092 1.33339795 1.34226638 1.64080851 1.66246068 1.77402124 + 1.79769493 1.81007622 1.88986799 1.92349912 1.9283116 2.06315811 + 2.082512 2.14040533 2.14565634 2.71740076 2.82889454 2.95315336 + 3.10229195 3.38602551 3.46121226 3.49659356 3.50836179 3.67909367 + 3.6911185 3.7309298 3.81314829 3.85532064 3.86625037 3.93387049 + 4.02168743 4.20864806 4.21700038 4.36384352 4.43349736 4.4613365 + 4.52032832 4.55340775 4.76094825 4.76521364 5.06198758 5.42578127 + 16.0410178 ] + beta mo_energy = +[-7.99612002 -0.9762554 -0.80656584 -0.41796581 -0.2272118 -0.07099286 + -0.03700346 -0.02442844 0.01608329 0.02906346 0.0352479 0.04130425 + 0.24128021 0.24582252 0.30071809 0.30638351 0.32955744 0.48540996 + 0.50534035 0.58105198 0.59949128 0.63661693 0.64754192 0.66077885 + 0.80259354 0.83010923 0.85753747 0.86249411 1.12900583 1.15501202 + 1.30475042 1.35317426 1.35700967 1.66248624 1.67383427 1.78838207 + 1.8193903 1.82259245 1.90970648 1.93013885 1.93897576 2.09275904 + 2.12232034 2.15577416 2.15791095 2.78164812 2.84792793 2.98028791 + 3.12573831 3.41123572 3.47164642 3.51513545 3.53992292 3.6991531 + 3.72755853 3.76483092 3.84602799 3.8834342 3.8931636 3.94773619 + 4.03555986 4.22848035 4.24331773 4.38447872 4.44046325 4.49173671 + 4.55075492 4.56127502 4.77893224 4.78156178 5.07906914 5.44395779 + 16.04220429] +multiplicity = 0.76640312 2S+1 = 2.0163364 +E1 = -46.08634840313277 Ecoul = 12.701336657842669 +cycle= 8 E= -25.944490754264 delta_E= -1.29e-06 |g|= 0.0003 |ddm|= 0.00141 + CPU time for cycle= 8 0.12 sec, wall time 0.01 sec +diis-norm(errvec)=0.000424058 +diis-c [-1.23998779e-07 6.97468161e-05 5.86699173e-03 -4.14593794e-02 + 1.89103901e-01 -5.51809169e-01 8.51087946e-01 -1.36068359e+00 + 1.90782356e+00] + alpha nocc = 4 HOMO = -0.84155629622236 LUMO = -0.233792149792312 + beta nocc = 3 HOMO = -0.806561424290075 LUMO = -0.417970150922637 + alpha mo_energy = +[-7.99990566 -1.13080179 -0.93251194 -0.8415563 -0.23379215 -0.07905519 + -0.04694156 -0.0408414 -0.01902495 0.01742422 0.02292305 0.03294139 + 0.21148154 0.24173824 0.25661631 0.27324279 0.31607463 0.45675512 + 0.49330211 0.54774927 0.57142814 0.6155509 0.62607284 0.65384935 + 0.76555514 0.82385237 0.84622234 0.85673611 1.1064763 1.14403132 + 1.26219735 1.33348057 1.34222315 1.64078901 1.66240032 1.77398861 + 1.79770147 1.81003756 1.88985455 1.92352376 1.92827068 2.06313069 + 2.08243867 2.14044495 2.14562079 2.71731348 2.8289866 2.95315715 + 3.10226712 3.38598717 3.46125585 3.49659544 3.5083181 3.67908862 + 3.69112497 3.73086504 3.81314671 3.85535858 3.86622342 3.93393613 + 4.02169434 4.20866039 4.21699127 4.36381704 4.43353259 4.46126684 + 4.52032072 4.55344959 4.76098328 4.76519237 5.06199308 5.42578397 + 16.04098655] + beta mo_energy = +[-7.9960997 -0.97622631 -0.80656142 -0.41797015 -0.2272016 -0.07099188 + -0.03702071 -0.02442187 0.01605885 0.02907493 0.03525682 0.04129847 + 0.24127622 0.24581212 0.30070468 0.30638274 0.32954327 0.48539507 + 0.50534484 0.58107504 0.59948858 0.63659455 0.64751482 0.66078086 + 0.80254514 0.83010027 0.85757424 0.86246066 1.12897283 1.15501532 + 1.30471522 1.35319923 1.35700763 1.66250223 1.6738521 1.78837013 + 1.8194006 1.82261867 1.90970922 1.93013865 1.93899003 2.09275333 + 2.12229771 2.15582298 2.15794094 2.7815736 2.84792985 2.9802536 + 3.12570323 3.41118289 3.47165556 3.51510241 3.53989932 3.69912774 + 3.72753147 3.76477823 3.84599054 3.8834399 3.89310721 3.94774186 + 4.03554282 4.22846091 4.24329461 4.38444305 4.44048273 4.49167648 + 4.55074101 4.56129598 4.77893506 4.78155351 5.07906148 5.44394621 + 16.04221622] +multiplicity = 0.76631587 2S+1 = 2.0162499 +E1 = -46.0863704868395 Ecoul = 12.701358205078334 +cycle= 9 E= -25.9444912907351 delta_E= -5.36e-07 |g|= 0.000235 |ddm|= 0.000766 + CPU time for cycle= 9 0.24 sec, wall time 0.03 sec +diis-norm(errvec)=0.000331965 +diis-c [-1.07508706e-07 1.56357593e+00 -1.81342838e-03 1.30571781e-02 + -6.28931639e-02 1.90667551e-01 -3.04558610e-01 5.29574876e-01 + -9.27610331e-01] + alpha nocc = 4 HOMO = -0.841550091311857 LUMO = -0.233794025292841 + beta nocc = 3 HOMO = -0.806560404582482 LUMO = -0.417963064196143 + alpha mo_energy = +[-7.99990583 -1.13082981 -0.93248701 -0.84155009 -0.23379403 -0.07905838 + -0.04694056 -0.04083831 -0.01903158 0.01745652 0.02290511 0.03294039 + 0.21148094 0.24174225 0.25661061 0.27324746 0.31608124 0.45675598 + 0.49329978 0.54776647 0.5714171 0.61555699 0.62607183 0.65386131 + 0.76554066 0.82385817 0.84627628 0.85670548 1.10647665 1.14403905 + 1.26218506 1.33354145 1.34218423 1.64079153 1.66239395 1.77398931 + 1.79770928 1.81003423 1.88985478 1.92355177 1.92825223 2.06313298 + 2.08242596 2.14048348 2.1456001 2.71729821 2.82901894 2.95316011 + 3.10226768 3.38598699 3.46126942 3.49661459 3.50830122 3.67909411 + 3.69113418 3.73085445 3.81315904 3.85537165 3.86622719 3.93395774 + 4.02169642 4.20867788 4.21698713 4.36382101 4.43354292 4.46125733 + 4.52032982 4.55346464 4.76101491 4.7651776 5.06200015 5.42579145 + 16.04098861] + beta mo_energy = +[-7.99609084 -0.97622319 -0.8065604 -0.41796306 -0.22719364 -0.07099054 + -0.03702177 -0.02441959 0.01605949 0.02907607 0.03525997 0.04130235 + 0.24127922 0.245815 0.30070423 0.30638466 0.3295435 0.4853964 + 0.50534792 0.58108153 0.59949409 0.63659446 0.64751349 0.66078513 + 0.80254003 0.83010239 0.85760769 0.86243833 1.1289719 1.1550192 + 1.30471259 1.35321746 1.35700296 1.66250909 1.67385944 1.78837103 + 1.81940845 1.82262723 1.90971376 1.93014482 1.93899685 2.09275676 + 2.12229481 2.15584222 2.15794804 2.78156375 2.84794014 2.98025342 + 3.12570331 3.4111802 3.47166415 3.51510681 3.5398973 3.69912994 + 3.7275338 3.76477406 3.84599086 3.88344819 3.89310363 3.94775329 + 4.03554385 4.22846743 4.24329317 4.38444383 4.44049175 4.49167002 + 4.55074545 4.56130722 4.77894659 4.78155416 5.07906618 5.44395067 + 16.04222456] +multiplicity = 0.76629481 2S+1 = 2.016229 +E1 = -46.08637071165192 Ecoul = 12.701358083463472 +cycle= 10 E= -25.9444916371624 delta_E= -3.46e-07 |g|= 0.00023 |ddm|= 0.000462 + CPU time for cycle= 10 0.30 sec, wall time 0.03 sec +diis-norm(errvec)=0.000325267 +diis-c [-1.04121704e-07 -2.12718722e+00 2.71388796e+00 1.22536142e-04 + 1.13781576e-03 -8.34761996e-03 2.85128389e-02 -1.49540007e-01 + 5.41413695e-01] + alpha nocc = 4 HOMO = -0.841558278703764 LUMO = -0.233799019527608 + beta nocc = 3 HOMO = -0.806567426213566 LUMO = -0.41796369900442 + alpha mo_energy = +[-7.9999149 -1.13086046 -0.9324492 -0.84155828 -0.23379902 -0.07906339 + -0.04694181 -0.04083707 -0.01904362 0.01751184 0.02286099 0.03293833 + 0.21147688 0.24174179 0.25660024 0.27325276 0.31608233 0.45675208 + 0.49329455 0.54779004 0.57139441 0.61556482 0.62606112 0.65386914 + 0.76551813 0.82386186 0.84636388 0.85663282 1.10647421 1.14404133 + 1.26216427 1.33364523 1.34209888 1.64078975 1.66238341 1.77398576 + 1.79771317 1.81002411 1.88984821 1.92359581 1.92821017 2.06313119 + 2.08240394 2.14054575 2.14555148 2.71727298 2.82905138 2.95315203 + 3.10226201 3.38598368 3.4612753 3.49664155 3.5082627 3.67909334 + 3.69113962 3.73083442 3.81317159 3.85537558 3.86622747 3.93397608 + 4.02168752 4.20869902 4.21696676 4.36382381 4.43354404 4.46124001 + 4.52033693 4.55347506 4.7610606 4.76513525 5.06200146 5.4257924 + 16.0409804 ] + beta mo_energy = +[-7.9960986 -0.97622555 -0.80656743 -0.4179637 -0.22719348 -0.07099061 + -0.03702471 -0.02441712 0.01605876 0.02907002 0.03525931 0.04130741 + 0.24127918 0.24581348 0.30070198 0.30638397 0.32954165 0.4853952 + 0.50534673 0.58107556 0.59949621 0.63659219 0.64750828 0.66079045 + 0.80252767 0.8300975 0.85766677 0.86239147 1.12896816 1.15502226 + 1.30470349 1.35324191 1.35698258 1.66250478 1.67385659 1.78836448 + 1.81941054 1.82262515 1.90971089 1.93014626 1.93899391 2.09275291 + 2.12228304 2.15585625 2.15793811 2.78154749 2.84795252 2.98024986 + 3.1256989 3.41117399 3.47166994 3.51511171 3.53988658 3.699129 + 3.72753205 3.76476541 3.84598864 3.88345143 3.89309594 3.94776687 + 4.03554019 4.22847306 4.2432858 4.38444181 4.44049444 4.49165636 + 4.55074482 4.56131581 4.77895585 4.78154458 5.07906621 5.44394999 + 16.04221734] +multiplicity = 0.76626893 2S+1 = 2.0162033 +E1 = -46.08636925887134 Ecoul = 12.701355995969116 +cycle= 11 E= -25.9444922718761 delta_E= -6.35e-07 |g|= 0.000225 |ddm|= 0.000851 + CPU time for cycle= 11 0.13 sec, wall time 0.02 sec +diis-norm(errvec)=0.000318821 +diis-c [-7.71957717e-08 7.92170167e+00 -2.16324265e+01 1.59492967e+01 + -3.27203566e-03 2.12244567e-02 -7.59504953e-02 3.84560708e-01 + -1.56513458e+00] + alpha nocc = 4 HOMO = -0.841585405731446 LUMO = -0.233819426550325 + beta nocc = 3 HOMO = -0.806735862508983 LUMO = -0.417815216524572 + alpha mo_energy = +[-7.99990512 -1.13123018 -0.93203675 -0.84158541 -0.23381943 -0.07912493 + -0.04695787 -0.04081664 -0.0191787 0.01818182 0.0223442 0.03293394 + 0.2114416 0.24176167 0.25648441 0.27331416 0.31611468 0.45671474 + 0.49323652 0.54806189 0.57118885 0.61564542 0.62595211 0.65397517 + 0.76525422 0.82393895 0.84740584 0.85580358 1.10643488 1.14408052 + 1.26192249 1.33494123 1.34107268 1.64080161 1.66231987 1.77397114 + 1.79778456 1.80994778 1.88979486 1.92415681 1.92774686 2.06312972 + 2.08217302 2.14135141 2.14500891 2.71695667 2.82943187 2.95307244 + 3.10219082 3.38592554 3.46137068 3.49693445 3.50783746 3.67908312 + 3.69120302 3.73058306 3.81330721 3.85544819 3.86621127 3.93420404 + 4.02160617 4.20893615 4.21675384 4.36384908 4.43360277 4.46102591 + 4.52042717 4.55363335 4.76164694 4.76464797 5.0620371 5.42581935 + 16.04098904] + beta mo_energy = +[-7.99607957e+00 -9.76233487e-01 -8.06735863e-01 -4.17815217e-01 + -2.27181836e-01 -7.09911933e-02 -3.70612147e-02 -2.43782210e-02 + 1.60417909e-02 2.90176352e-02 3.52642377e-02 4.13794957e-02 + 2.41289077e-01 2.45804464e-01 3.00691232e-01 3.06391009e-01 + 3.29532706e-01 4.85395350e-01 5.05344316e-01 5.81023474e-01 + 5.99548844e-01 6.36567234e-01 6.47453777e-01 6.60871362e-01 + 8.02377754e-01 8.30074674e-01 8.58403901e-01 8.61832194e-01 + 1.12891597e+00 1.15507617e+00 1.30460127e+00 1.35354672e+00 + 1.35678502e+00 1.66248840e+00 1.67386946e+00 1.78831927e+00 + 1.81946119e+00 1.82263569e+00 1.90970290e+00 1.93018792e+00 + 1.93899105e+00 2.09273562e+00 2.12219096e+00 2.15605522e+00 + 2.15786377e+00 2.78134650e+00 2.84812834e+00 2.98022342e+00 + 3.12564750e+00 3.41108729e+00 3.47176611e+00 3.51516242e+00 + 3.53978544e+00 3.69912365e+00 3.72752290e+00 3.76465199e+00 + 3.84597382e+00 3.88352407e+00 3.89299387e+00 3.94794590e+00 + 4.03551799e+00 4.22853767e+00 4.24323065e+00 4.38441895e+00 + 4.44056554e+00 4.49149098e+00 4.55076215e+00 4.56145365e+00 + 4.77908414e+00 4.78147478e+00 5.07908898e+00 5.44396343e+00 + 1.60422339e+01] +multiplicity = 0.76600359 2S+1 = 2.0159401 +E1 = -46.08636575203015 Ecoul = 12.701345815104832 +cycle= 12 E= -25.9444989458992 delta_E= -6.67e-06 |g|= 0.000186 |ddm|= 0.0104 + CPU time for cycle= 12 0.22 sec, wall time 0.02 sec +diis-norm(errvec)=0.00026318 +diis-c [-6.26443310e-08 2.70720223e+00 -4.80778971e+00 2.24452609e+00 + 1.32316824e+00 2.96636868e-02 -7.17274636e-02 2.41577638e-01 + -6.66620713e-01] + alpha nocc = 4 HOMO = -0.841619721542949 LUMO = -0.233819431406919 + beta nocc = 3 HOMO = -0.806714469126194 LUMO = -0.417831072122415 + alpha mo_energy = +[-7.99990032 -1.13131744 -0.9318968 -0.84161972 -0.23381943 -0.07913815 + -0.04695729 -0.04081188 -0.01921108 0.01846305 0.02210068 0.0329346 + 0.21144089 0.24176533 0.25645561 0.27333899 0.31611694 0.45670808 + 0.49322579 0.5481534 0.57111613 0.61568378 0.62591406 0.65399639 + 0.76519411 0.82396842 0.84782264 0.85543124 1.10643461 1.14408347 + 1.26186613 1.33551716 1.3405642 1.64081339 1.66230569 1.77397537 + 1.79780821 1.80992612 1.88978532 1.92439332 1.92753955 2.06313706 + 2.08211971 2.14169418 2.14473351 2.71689227 2.82953263 2.95304292 + 3.10218067 3.38592979 3.46138037 3.49705372 3.5076947 3.67908217 + 3.69122963 3.73052694 3.81336134 3.85545595 3.86622226 3.93425599 + 4.02156875 4.20902307 4.21667203 4.36387536 4.43359735 4.46098568 + 4.52046509 4.55366149 4.76190459 4.76440726 5.06204294 5.42582677 + 16.04099381] + beta mo_energy = +[-7.99607268 -0.97622642 -0.80671447 -0.41783107 -0.22717687 -0.07098865 + -0.03706852 -0.02436944 0.01604263 0.02899589 0.03526668 0.04140015 + 0.24129351 0.24580365 0.30069042 0.30639339 0.3295318 0.48539907 + 0.50534839 0.58100828 0.59956573 0.63656705 0.64743932 0.66089078 + 0.80234483 0.83007287 0.85872519 0.86155462 1.12890949 1.15508675 + 1.30458351 1.35366104 1.35669541 1.66248944 1.67387566 1.78831447 + 1.81948261 1.82263328 1.90970476 1.93020627 1.93898592 2.09273768 + 2.12217871 2.15612319 2.15782327 2.78131081 2.84817011 2.98021801 + 3.12564092 3.41108002 3.47178171 3.5151923 3.53975183 3.69912489 + 3.72752863 3.76463017 3.84598379 3.88353769 3.89297765 3.94798947 + 4.03550568 4.22856427 4.24321039 4.38442889 4.44056964 4.49146263 + 4.55077571 4.5614807 4.77912964 4.78144284 5.07909414 5.44396916 + 16.04224077] +multiplicity = 0.76591439 2S+1 = 2.0158516 +E1 = -46.086355476869706 Ecoul = 12.701333133008761 +cycle= 13 E= -25.9445013528349 delta_E= -2.41e-06 |g|= 0.000158 |ddm|= 0.00487 + CPU time for cycle= 13 0.13 sec, wall time 0.02 sec +diis-norm(errvec)=0.000223705 +diis-c [-1.79290699e-08 3.15144163e+00 -7.90343978e+00 6.05361451e+00 + -4.57301385e+00 4.96356453e+00 -6.27193199e-02 2.50904280e-01 + -8.80351995e-01] + alpha nocc = 4 HOMO = -0.841541865628922 LUMO = -0.233850802983135 + beta nocc = 3 HOMO = -0.807086845250332 LUMO = -0.417500834161619 + alpha mo_energy = +[-7.99994327 -1.1317431 -0.93159972 -0.84154187 -0.2338508 -0.07921308 + -0.04698486 -0.04078539 -0.01935637 0.01919547 0.02153437 0.03292321 + 0.21138441 0.24179709 0.256329 0.27337289 0.31617056 0.45665804 + 0.49315089 0.54836024 0.57097681 0.61571407 0.62583924 0.65412836 + 0.76490347 0.8240038 0.84887033 0.85464693 1.10636645 1.14415006 + 1.26159033 1.33749458 1.33886992 1.64078639 1.66223638 1.77393684 + 1.79785934 1.80985435 1.88971352 1.92501704 1.9270101 2.06311219 + 2.08185626 2.14280172 2.14389026 2.71652179 2.82991939 2.95299421 + 3.10208859 3.38581517 3.4615343 3.49726117 3.50733314 3.67907391 + 3.69126751 3.73024828 3.81344649 3.85556733 3.86616072 3.93452246 + 4.02154355 4.20921253 4.21652298 4.36384206 4.43372769 4.46071447 + 4.52051133 4.55386919 4.76273528 4.76370813 5.06209281 5.42585915 + 16.04095658] + beta mo_energy = +[-7.99610137e+00 -9.76256042e-01 -8.07086845e-01 -4.17500834e-01 + -2.27178398e-01 -7.09971027e-02 -3.71116951e-02 -2.43225087e-02 + 1.60020495e-02 2.89773523e-02 3.52649200e-02 4.14706644e-02 + 2.41295510e-01 2.45789176e-01 3.00679060e-01 3.06397639e-01 + 3.29518239e-01 4.85393160e-01 5.05335442e-01 5.80961764e-01 + 5.99607580e-01 6.36522095e-01 6.47389803e-01 6.60986527e-01 + 8.02163812e-01 8.30029174e-01 8.59816107e-01 8.60668733e-01 + 1.12883547e+00 1.15516241e+00 1.30444569e+00 1.35393022e+00 + 1.35655065e+00 1.66244901e+00 1.67387824e+00 1.78825244e+00 + 1.81950702e+00 1.82265714e+00 1.90968393e+00 1.93022432e+00 + 1.93899375e+00 2.09270550e+00 2.12206023e+00 2.15629938e+00 + 2.15776488e+00 2.78106071e+00 2.84837887e+00 2.98019705e+00 + 3.12557467e+00 3.41094764e+00 3.47192351e+00 3.51519737e+00 + 3.53968560e+00 3.69912153e+00 3.72750335e+00 3.76449609e+00 + 3.84593848e+00 3.88364021e+00 3.89284178e+00 3.94819840e+00 + 4.03551585e+00 4.22860237e+00 4.24319133e+00 4.38436062e+00 + 4.44069293e+00 4.49124514e+00 4.55077110e+00 4.56165830e+00 + 4.77923489e+00 4.78140978e+00 5.07912521e+00 5.44398545e+00 + 1.60422150e+01] +multiplicity = 0.76571646 2S+1 = 2.0156552 +E1 = -46.08641850445848 Ecoul = 12.701391513252211 +cycle= 14 E= -25.9445060001802 delta_E= -4.65e-06 |g|= 0.00024 |ddm|= 0.0168 + CPU time for cycle= 14 0.15 sec, wall time 0.02 sec +diis-norm(errvec)=0.000338863 +diis-c [-1.81550184e-08 3.46977239e+00 -1.46979500e+01 1.37797139e+01 + -5.30676124e+00 3.33779210e+00 7.84531608e-01 9.08267949e-04 + -3.68007041e-01] + alpha nocc = 4 HOMO = -0.841743196430425 LUMO = -0.233828719935057 + beta nocc = 3 HOMO = -0.806442371952299 LUMO = -0.418088336922725 + alpha mo_energy = +[-7.99992175 -1.13143721 -0.93164414 -0.8417432 -0.23382872 -0.0791607 + -0.04696103 -0.04079921 -0.01926449 0.01909835 0.02151254 0.03293034 + 0.21144651 0.24175529 0.25641886 0.27337447 0.31610312 0.45669589 + 0.49320339 0.54831699 0.57096276 0.61575655 0.62583637 0.65401699 + 0.76510931 0.8240053 0.84869452 0.85460343 1.10643912 1.14407728 + 1.26178057 1.33713697 1.33902072 1.64083608 1.66225085 1.77396974 + 1.7978526 1.80986631 1.88977654 1.92491645 1.92702373 2.06313894 + 2.08203257 2.14257974 2.14390865 2.71680686 2.82967959 2.952979 + 3.10216576 3.38594805 3.46137235 3.49726711 3.50743661 3.6790733 + 3.69127664 3.73044289 3.8134493 3.8554531 3.86624077 3.93432381 + 4.0214887 4.20917133 4.21651085 4.36392593 4.4335568 4.46093189 + 4.52052648 4.55368128 4.76258409 4.76371509 5.06203865 5.42582702 + 16.0409754 ] + beta mo_energy = +[-7.99608673e+00 -9.76213210e-01 -8.06442372e-01 -4.18088337e-01 + -2.27177919e-01 -7.09860677e-02 -3.70823759e-02 -2.43589296e-02 + 1.60376072e-02 2.89591322e-02 3.52659040e-02 4.14178062e-02 + 2.41299510e-01 2.45790162e-01 3.00684253e-01 3.06387723e-01 + 3.29523977e-01 4.85398910e-01 5.05349490e-01 5.80990168e-01 + 5.99572913e-01 6.36562678e-01 6.47407865e-01 6.60920085e-01 + 8.02285949e-01 8.30058046e-01 8.59609477e-01 8.60732444e-01 + 1.12889521e+00 1.15510026e+00 1.30454618e+00 1.35388187e+00 + 1.35650187e+00 1.66248257e+00 1.67386909e+00 1.78829657e+00 + 1.81950763e+00 1.82261742e+00 1.90970119e+00 1.93022596e+00 + 1.93896459e+00 2.09273215e+00 2.12214680e+00 2.15624102e+00 + 2.15772720e+00 2.78124282e+00 2.84823576e+00 2.98020309e+00 + 3.12562653e+00 3.41107099e+00 3.47179349e+00 3.51524020e+00 + 3.53968299e+00 3.69911952e+00 3.72753425e+00 3.76458979e+00 + 3.84599494e+00 3.88355204e+00 3.89294653e+00 3.94805712e+00 + 4.03547521e+00 4.22860556e+00 4.24316460e+00 4.38444608e+00 + 4.44055719e+00 4.49141547e+00 4.55079166e+00 4.56151173e+00 + 4.77920568e+00 4.78136496e+00 5.07909311e+00 5.44396911e+00 + 1.60422278e+01] +multiplicity = 0.76573771 2S+1 = 2.0156763 +E1 = -46.08629972590317 Ecoul = 12.701273015521547 +cycle= 15 E= -25.9445057193555 delta_E= 2.81e-07 |g|= 9.52e-05 |ddm|= 0.00253 + CPU time for cycle= 15 0.13 sec, wall time 0.02 sec +diis-norm(errvec)=0.000134647 +diis-c [-8.60035815e-10 -1.35793002e+00 6.07455933e+00 -6.11168090e+00 + 3.13294490e+00 -2.47576816e+00 1.56804601e-01 1.40608513e+00 + 1.74985129e-01] + alpha nocc = 4 HOMO = -0.841603592113184 LUMO = -0.233849259272287 + beta nocc = 3 HOMO = -0.806948167605458 LUMO = -0.417623888727978 + alpha mo_energy = +[-7.99994311 -1.13170147 -0.93159025 -0.84160359 -0.23384926 -0.07920592 + -0.04698139 -0.04078846 -0.01934542 0.01924703 0.0214633 0.0329234 + 0.21139394 0.24178817 0.25634169 0.27337447 0.31615416 0.45666143 + 0.4931578 0.54836381 0.57095598 0.61572616 0.62582993 0.65410683 + 0.76493086 0.82400563 0.84892331 0.85455199 1.10637825 1.14413289 + 1.26161491 1.33788193 1.33844353 1.6407948 1.66223172 1.7739398 + 1.79785868 1.80984922 1.88972104 1.92505527 1.92695104 2.06311259 + 2.08187784 2.14292205 2.14372859 2.71656062 2.82987942 2.95297899 + 3.10209614 3.38583572 3.46149851 3.49727601 3.5073234 3.67906768 + 3.69126525 3.73027139 3.81344742 3.85553759 3.86617113 3.93448449 + 4.02152151 4.20921187 4.21650005 4.36385664 4.43368775 4.46074455 + 4.52051199 4.55383104 4.76282104 4.76358215 5.06207656 5.42584672 + 16.04095623] + beta mo_energy = +[-7.99610308e+00 -9.76248485e-01 -8.06948168e-01 -4.17623889e-01 + -2.27182163e-01 -7.09955284e-02 -3.71072408e-02 -2.43298871e-02 + 1.60075879e-02 2.89676636e-02 3.52636484e-02 4.14571620e-02 + 2.41293577e-01 2.45784736e-01 3.00678829e-01 3.06391840e-01 + 3.29518163e-01 4.85391674e-01 5.05336198e-01 5.80964676e-01 + 5.99597657e-01 6.36527763e-01 6.47388533e-01 6.60974545e-01 + 8.02178640e-01 8.30031202e-01 8.59979952e-01 8.60479663e-01 + 1.12884311e+00 1.15514958e+00 1.30445900e+00 1.35394015e+00 + 1.35652073e+00 1.66245290e+00 1.67386993e+00 1.78825650e+00 + 1.81950700e+00 1.82264108e+00 1.90968206e+00 1.93022455e+00 + 1.93898287e+00 2.09270650e+00 2.12207025e+00 2.15629656e+00 + 2.15774620e+00 2.78108382e+00 2.84835563e+00 2.98019357e+00 + 3.12557842e+00 3.41096524e+00 3.47189687e+00 3.51520634e+00 + 3.53967392e+00 3.69911667e+00 3.72750461e+00 3.76450561e+00 + 3.84594596e+00 3.88362016e+00 3.89285488e+00 3.94817455e+00 + 4.03550228e+00 4.22860321e+00 4.24317821e+00 4.38437363e+00 + 4.44066360e+00 4.49126775e+00 4.55077156e+00 4.56163076e+00 + 4.77923213e+00 4.78139078e+00 5.07911528e+00 5.44397780e+00 + 1.60422128e+01] +multiplicity = 0.76570503 2S+1 = 2.0156438 +E1 = -46.08638547114087 Ecoul = 12.70135812442641 +cycle= 16 E= -25.9445063556884 delta_E= -6.36e-07 |g|= 0.00016 |ddm|= 0.00813 + CPU time for cycle= 16 0.12 sec, wall time 0.01 sec +diis-norm(errvec)=0.000226939 +diis-c [-5.35222189e-10 -2.01124797e-01 1.74861738e+00 -2.00772160e+00 + 1.00047577e+00 -5.30610618e-01 -6.72986953e-01 6.19913921e-01 + 1.04343690e+00] + alpha nocc = 4 HOMO = -0.841685980284247 LUMO = -0.233841405014174 + beta nocc = 3 HOMO = -0.806687494434788 LUMO = -0.417859484990333 + alpha mo_energy = +[-7.99993791 -1.13159066 -0.93159772 -0.84168598 -0.23384141 -0.07918682 + -0.04697249 -0.04079344 -0.01931169 0.01923354 0.02143279 0.03292572 + 0.21141845 0.24177158 0.25637481 0.27337589 0.31612785 0.4566756 + 0.49317649 0.54835389 0.57094473 0.61574447 0.62582632 0.65406524 + 0.76500667 0.82400642 0.84888683 0.85450708 1.10640598 1.14410513 + 1.26168469 1.33785124 1.33839718 1.64081525 1.6622333 1.77395095 + 1.79785876 1.80985084 1.88974566 1.92503699 1.9269352 2.0631222 + 2.08194151 2.14288587 2.14368868 2.71666668 2.82979345 2.95297196 + 3.10212566 3.38588738 3.4614373 3.49728478 3.50735559 3.67906757 + 3.6912713 3.73034358 3.81345106 3.85549547 3.86620279 3.93441195 + 4.02149872 4.20920122 4.21649083 4.36389033 4.433622 4.4608265 + 4.52051996 4.55376017 4.76280118 4.76354724 5.06205632 5.42583502 + 16.0409607 ] + beta mo_energy = +[-7.99610023e+00 -9.76232214e-01 -8.06687494e-01 -4.17859485e-01 + -2.27182741e-01 -7.09913214e-02 -3.70966948e-02 -2.43433365e-02 + 1.60211365e-02 2.89596161e-02 3.52636742e-02 4.14363829e-02 + 2.41295186e-01 2.45784318e-01 3.00680255e-01 3.06388509e-01 + 3.29520162e-01 4.85393991e-01 5.05341200e-01 5.80975505e-01 + 5.99583853e-01 6.36543028e-01 6.47394397e-01 6.60950201e-01 + 8.02224092e-01 8.30040975e-01 8.59955780e-01 8.60450782e-01 + 1.12886555e+00 1.15512629e+00 1.30449664e+00 1.35392874e+00 + 1.35649537e+00 1.66246500e+00 1.67386544e+00 1.78827194e+00 + 1.81950753e+00 1.82262577e+00 1.90968830e+00 1.93022533e+00 + 1.93897116e+00 2.09271629e+00 2.12210060e+00 2.15627862e+00 + 2.15772901e+00 2.78115305e+00 2.84830373e+00 2.98019631e+00 + 3.12559846e+00 3.41101294e+00 3.47184800e+00 3.51522479e+00 + 3.53967152e+00 3.69911647e+00 3.72751786e+00 3.76454153e+00 + 3.84596845e+00 3.88358805e+00 3.89289556e+00 3.94812331e+00 + 4.03548626e+00 4.22860691e+00 4.24316690e+00 4.38440713e+00 + 4.44061204e+00 4.49133230e+00 4.55078059e+00 4.56157588e+00 + 4.77922436e+00 4.78137142e+00 5.07910372e+00 5.44397232e+00 + 1.60422153e+01] +multiplicity = 0.76570556 2S+1 = 2.0156444 +E1 = -46.08633437883681 Ecoul = 12.70130700425903 +cycle= 17 E= -25.9445063835517 delta_E= -2.79e-08 |g|= 3.77e-05 |ddm|= 0.000555 + CPU time for cycle= 17 0.13 sec, wall time 0.02 sec +diis-norm(errvec)=5.33473e-05 +diis-c [-6.96458831e-11 2.21310731e+00 1.07092675e-01 -1.06383955e-01 + 1.33855103e-01 -2.85821889e-01 5.88978019e-01 -2.26128763e-01 + -1.42469850e+00] + alpha nocc = 4 HOMO = -0.841694612252565 LUMO = -0.233840399873804 + beta nocc = 3 HOMO = -0.806646111347547 LUMO = -0.417895646103517 + alpha mo_energy = +[-7.99993778 -1.13158092 -0.93159476 -0.84169461 -0.2338404 -0.07918521 + -0.04697169 -0.04079344 -0.01930785 0.01923212 0.0214302 0.03292591 + 0.2114222 0.24176949 0.25637847 0.27337587 0.31612522 0.45667741 + 0.49317781 0.54835496 0.57094318 0.61574663 0.62582612 0.65406167 + 0.76501471 0.82400632 0.84888456 0.85450269 1.10640902 1.14410298 + 1.26169176 1.3378533 1.33838859 1.64081904 1.66223167 1.77395151 + 1.79786105 1.80985014 1.88974978 1.92503658 1.92693203 2.06312319 + 2.08194777 2.14288447 2.14368389 2.71667805 2.82978653 2.95297234 + 3.10212961 3.38589346 3.4614324 3.49728603 3.50736006 3.67906837 + 3.69127383 3.73035163 3.81345209 3.8554935 3.86620669 3.93440637 + 4.02149743 4.20920113 4.2164909 4.36389455 4.43361646 4.46083579 + 4.52052202 4.55375395 4.76280117 4.7635436 5.06205538 5.42583494 + 16.04096099] + beta mo_energy = +[-7.99609983e+00 -9.76229798e-01 -8.06646111e-01 -4.17895646e-01 + -2.27182434e-01 -7.09907723e-02 -3.70958511e-02 -2.43443348e-02 + 1.60221624e-02 2.89601477e-02 3.52637534e-02 4.14332876e-02 + 2.41296192e-01 2.45783947e-01 3.00680443e-01 3.06388513e-01 + 3.29520432e-01 4.85394631e-01 5.05341909e-01 5.80978232e-01 + 5.99581440e-01 6.36544432e-01 6.47395103e-01 6.60948666e-01 + 8.02228799e-01 8.30041933e-01 8.59955501e-01 8.60446852e-01 + 1.12886783e+00 1.15512475e+00 1.30450068e+00 1.35392836e+00 + 1.35649313e+00 1.66246691e+00 1.67386501e+00 1.78827377e+00 + 1.81950803e+00 1.82262496e+00 1.90968942e+00 1.93022564e+00 + 1.93897057e+00 2.09271777e+00 2.12210332e+00 2.15627766e+00 + 2.15772809e+00 2.78116085e+00 2.84829982e+00 2.98019755e+00 + 3.12560135e+00 3.41101857e+00 3.47184412e+00 3.51522731e+00 + 3.53967240e+00 3.69911740e+00 3.72752044e+00 3.76454613e+00 + 3.84597155e+00 3.88358629e+00 3.89290058e+00 3.94811944e+00 + 4.03548558e+00 4.22860834e+00 4.24316675e+00 4.38441121e+00 + 4.44060789e+00 4.49133963e+00 4.55078253e+00 4.56157134e+00 + 4.77922470e+00 4.78137030e+00 5.07910356e+00 5.44397280e+00 + 1.60422157e+01] +multiplicity = 0.7657018 2S+1 = 2.0156406 +E1 = -46.086325040931655 Ecoul = 12.701297663233262 +cycle= 18 E= -25.9445063866723 delta_E= -3.12e-09 |g|= 1.93e-05 |ddm|= 0.000532 + CPU time for cycle= 18 0.13 sec, wall time 0.02 sec +diis-norm(errvec)=2.72902e-05 +diis-c [-1.14230460e-11 -2.07181916e+00 2.13655217e+00 -2.46725622e-02 + -9.29388236e-02 2.65573363e-01 -5.70529906e-01 2.45375966e-01 + 1.11245895e+00] + alpha nocc = 4 HOMO = -0.841716869050741 LUMO = -0.233838495203953 + beta nocc = 3 HOMO = -0.806571982011038 LUMO = -0.41796394552498 + alpha mo_energy = +[-7.99993719 -1.13155023 -0.93159577 -0.84171687 -0.2338385 -0.07918004 + -0.04696943 -0.04079472 -0.01929857 0.01922849 0.0214215 0.03292647 + 0.21142887 0.24176451 0.2563877 0.27337611 0.31611779 0.45668115 + 0.49318283 0.54835249 0.57094023 0.61575159 0.62582496 0.6540501 + 0.76503547 0.82400611 0.84887447 0.85449004 1.10641657 1.14409532 + 1.26171083 1.33784608 1.33837482 1.64082472 1.66223185 1.77395438 + 1.7978613 1.80985034 1.88975656 1.92503167 1.92692727 2.06312583 + 2.08196511 2.14287498 2.14367284 2.71670725 2.82976295 2.95297036 + 3.10213771 3.38590765 3.46141561 3.49728837 3.50736893 3.67906835 + 3.69127564 3.73037148 3.81345313 3.85548212 3.86621533 3.93438655 + 4.0214912 4.20919826 4.21648843 4.36390379 4.43359842 4.46085825 + 4.5205243 4.55373455 4.76279591 4.76353384 5.06204989 5.42583176 + 16.0409614 ] + beta mo_energy = +[-7.99610066e+00 -9.76226400e-01 -8.06571982e-01 -4.17963946e-01 + -2.27182714e-01 -7.09897198e-02 -3.70929820e-02 -2.43479203e-02 + 1.60257640e-02 2.89581821e-02 3.52635001e-02 4.14274344e-02 + 2.41296929e-01 2.45783680e-01 3.00680808e-01 3.06387359e-01 + 3.29520923e-01 4.85395279e-01 5.05343034e-01 5.80980872e-01 + 5.99577022e-01 6.36548518e-01 6.47396843e-01 6.60942402e-01 + 8.02241053e-01 8.30044191e-01 8.59949610e-01 8.60438888e-01 + 1.12887400e+00 1.15511867e+00 1.30451065e+00 1.35392508e+00 + 1.35648585e+00 1.66246958e+00 1.67386302e+00 1.78827770e+00 + 1.81950780e+00 1.82262022e+00 1.90969084e+00 1.93022554e+00 + 1.93896698e+00 2.09272007e+00 2.12211109e+00 2.15627185e+00 + 2.15772255e+00 2.78117961e+00 2.84828602e+00 2.98019849e+00 + 3.12560696e+00 3.41103171e+00 3.47183104e+00 3.51523243e+00 + 3.53967190e+00 3.69911757e+00 3.72752404e+00 3.76455612e+00 + 3.84597766e+00 3.88357750e+00 3.89291173e+00 3.94810591e+00 + 4.03548149e+00 4.22860935e+00 4.24316388e+00 4.38442034e+00 + 4.44059378e+00 4.49135712e+00 4.55078470e+00 4.56155643e+00 + 4.77922232e+00 4.78136485e+00 5.07910036e+00 5.44397125e+00 + 1.60422150e+01] +multiplicity = 0.76570153 2S+1 = 2.0156404 +E1 = -46.086310181038066 Ecoul = 12.701282803257655 +cycle= 19 E= -25.9445063867543 delta_E= -8.2e-11 |g|= 1.62e-05 |ddm|= 0.00019 + CPU time for cycle= 19 0.11 sec, wall time 0.02 sec + alpha nocc = 4 HOMO = -0.841710123203221 LUMO = -0.233839936818407 + beta nocc = 3 HOMO = -0.806603011563646 LUMO = -0.417936871811468 + alpha mo_energy = +[-7.99994023 -1.13156238 -0.93159663 -0.84171012 -0.23383994 -0.07918245 + -0.04697086 -0.04079396 -0.01930327 0.01923029 0.02142496 0.03292585 + 0.21142539 0.2417664 0.256384 0.27337541 0.31612022 0.456679 + 0.49318033 0.54835274 0.57094095 0.61574918 0.62582507 0.65405452 + 0.76502622 0.82400513 0.84887833 0.85449496 1.10641306 1.14409821 + 1.26170211 1.33784852 1.33837996 1.64082099 1.66223091 1.77395236 + 1.79786013 1.80984947 1.88975279 1.92503281 1.92692854 2.06312386 + 2.08195695 2.1428776 2.14367622 2.71669427 2.82977237 2.95297061 + 3.10213368 3.38590096 3.46142258 3.49728672 3.50736478 3.67906795 + 3.6912742 3.73036238 3.81345216 3.85548626 3.86621081 3.93439497 + 4.0214937 4.20919881 4.21648927 4.3638992 4.43360571 4.46084751 + 4.52052245 4.55374269 4.76279716 4.76353737 5.06205172 5.42583247 + 16.04095871] + beta mo_energy = +[-7.99610356e+00 -9.76228632e-01 -8.06603012e-01 -4.17936872e-01 + -2.27183783e-01 -7.09906233e-02 -3.70942885e-02 -2.43465437e-02 + 1.60237145e-02 2.89589677e-02 3.52629656e-02 4.14297838e-02 + 2.41296168e-01 2.45783112e-01 3.00680586e-01 3.06387252e-01 + 3.29520317e-01 4.85394469e-01 5.05341736e-01 5.80979462e-01 + 5.99578175e-01 6.36546271e-01 6.47395816e-01 6.60945332e-01 + 8.02234563e-01 8.30041957e-01 8.59952476e-01 8.60442500e-01 + 1.12887077e+00 1.15512153e+00 1.30450479e+00 1.35392656e+00 + 1.35648868e+00 1.66246709e+00 1.67386227e+00 1.78827511e+00 + 1.81950679e+00 1.82262103e+00 1.90968908e+00 1.93022481e+00 + 1.93896757e+00 2.09271815e+00 2.12210633e+00 2.15627316e+00 + 2.15772376e+00 2.78116933e+00 2.84829345e+00 2.98019812e+00 + 3.12560402e+00 3.41102521e+00 3.47183722e+00 3.51522982e+00 + 3.53967161e+00 3.69911729e+00 3.72752182e+00 3.76455093e+00 + 3.84597439e+00 3.88358150e+00 3.89290600e+00 3.94811298e+00 + 4.03548348e+00 4.22860860e+00 4.24316519e+00 4.38441559e+00 + 4.44060000e+00 4.49134792e+00 4.55078291e+00 4.56156343e+00 + 4.77922286e+00 4.78136677e+00 5.07910148e+00 5.44397151e+00 + 1.60422124e+01] +multiplicity = 0.76570244 2S+1 = 2.0156413 +E1 = -46.08631922412462 Ecoul = 12.701291846106802 +Extra cycle E= -25.9445063869917 delta_E= -2.37e-10 |g|= 6.01e-06 |ddm|= 1.38e-05 + CPU time for scf_cycle 4.01 sec, wall time 0.48 sec + CPU time for SCF 4.01 sec, wall time 0.48 sec +converged SCF energy = -25.9445063869917 = 0.76570244 2S+1 = 2.0156413 +tol 0.0001 toloose 0.01 +max_cycle 50 max_space 12 max_memory 2000 incore True +davidson 0 1 |r|= 2.62 e= [2.3600728] max|de|= 2.36 lindep= 0.981 +davidson 1 2 |r|= 0.336 e= [1.80412081] max|de|= -0.556 lindep= 0.999 +davidson 2 3 |r|= 0.293 e= [1.33176979] max|de|= -0.472 lindep= 0.995 +davidson 3 4 |r|= 0.501 e= [0.75329394] max|de|= -0.578 lindep= 0.965 +davidson 4 5 |r|= 0.428 e= [0.12404996] max|de|= -0.629 lindep= 0.981 +davidson 5 6 |r|= 0.144 e= [0.01594414] max|de|= -0.108 lindep= 0.997 +davidson 6 7 |r|= 0.0401 e= [0.00696419] max|de|= -0.00898 lindep= 0.985 +davidson 7 8 |r|= 0.0151 e= [0.00613726] max|de|= -0.000827 lindep= 0.973 +root 0 converged |r|= 0.00491 e= 0.006052771436110837 max|de|= -8.45e-05 +converged 8 9 |r|= 0.00491 e= [0.00605277] max|de|= -8.45e-05 + wavefunction is stable in the internal stability analysis + +******** ******** +CC2 = 0 +CCSD nocc = (3, 2), nmo = (72, 72) +frozen orbitals 1 +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 128 MB) +E1 = -46.08631922412462 Ecoul = 12.701291846106802 +Init t2, MP2 energy = -0.0826532064694688 + CPU time for init mp2 0.00 sec, wall time 0.00 sec +Init E_corr(CCSD) = -0.0826532065043166 + CPU time for vvvv [0:18] 0.03 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.10 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.21 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.27 sec, wall time 0.02 sec + CPU time for vvvv [0:18] 0.07 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.15 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.19 sec, wall time 0.02 sec + CPU time for vvvv [54:70] 0.23 sec, wall time 0.02 sec + CPU time for vvvv [0:18] 0.07 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.10 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.22 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.32 sec, wall time 0.02 sec + CPU time for update t1 t2 2.84 sec, wall time 0.29 sec +DIIS for step 0 +cycle = 1 E_corr(CCSD) = -0.0965732382664366 dE = -0.0139200318 norm(t1,t2) = 0.047575 + CPU time for CCSD iter 2.88 sec, wall time 0.29 sec + CPU time for vvvv [0:18] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.12 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [54:69] 0.20 sec, wall time 0.02 sec + CPU time for vvvv [0:18] 0.04 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.12 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.33 sec, wall time 0.03 sec + CPU time for vvvv [54:70] 0.67 sec, wall time 0.06 sec + CPU time for vvvv [0:18] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.25 sec, wall time 0.03 sec + CPU time for vvvv [36:54] 0.46 sec, wall time 0.04 sec + CPU time for vvvv [54:69] 0.57 sec, wall time 0.05 sec + CPU time for update t1 t2 4.23 sec, wall time 0.42 sec +diis-c [-4.89664189e-04 1.00000000e+00] +DIIS for step 1 +cycle = 2 E_corr(CCSD) = -0.100717296699132 dE = -0.00414405843 norm(t1,t2) = 0.0221284 + CPU time for CCSD iter 4.24 sec, wall time 0.42 sec + CPU time for vvvv [0:18] 0.05 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.17 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.22 sec, wall time 0.03 sec + CPU time for vvvv [0:18] 0.05 sec, wall time 0.00 sec + CPU time for vvvv [18:36] 0.07 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.19 sec, wall time 0.02 sec + CPU time for vvvv [54:70] 0.19 sec, wall time 0.02 sec + CPU time for vvvv [0:18] 0.08 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.15 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [54:69] 0.20 sec, wall time 0.02 sec + CPU time for update t1 t2 2.59 sec, wall time 0.28 sec +diis-c [-7.60383397e-05 -1.00028744e+00 2.00028744e+00] +DIIS for step 2 +cycle = 3 E_corr(CCSD) = -0.103775958009516 dE = -0.00305866131 norm(t1,t2) = 0.0133968 + CPU time for CCSD iter 2.69 sec, wall time 0.28 sec + CPU time for vvvv [0:18] 0.02 sec, wall time 0.00 sec + CPU time for vvvv [18:36] 0.08 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.23 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [0:18] 0.08 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.08 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.18 sec, wall time 0.01 sec + CPU time for vvvv [54:70] 0.18 sec, wall time 0.02 sec + CPU time for vvvv [0:18] 0.08 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.19 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.23 sec, wall time 0.02 sec + CPU time for update t1 t2 2.75 sec, wall time 0.28 sec +diis-c [-9.83113136e-06 1.14323230e+00 -2.52897080e+00 2.38573850e+00] +DIIS for step 3 +cycle = 4 E_corr(CCSD) = -0.103743656078366 dE = 3.23019312e-05 norm(t1,t2) = 0.00576538 + CPU time for CCSD iter 2.76 sec, wall time 0.29 sec + CPU time for vvvv [0:18] 0.04 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.19 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [0:18] 0.07 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [54:70] 0.31 sec, wall time 0.03 sec + CPU time for vvvv [0:18] 0.08 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.10 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.18 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.20 sec, wall time 0.02 sec + CPU time for update t1 t2 2.75 sec, wall time 0.28 sec +diis-c [-1.43921628e-06 -4.27002302e-01 9.74596992e-01 -1.28216669e+00 + 1.73457200e+00] +DIIS for step 4 +cycle = 5 E_corr(CCSD) = -0.103845748174963 dE = -0.000102092097 norm(t1,t2) = 0.00195007 + CPU time for CCSD iter 2.77 sec, wall time 0.28 sec + CPU time for vvvv [0:18] 0.02 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.15 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.20 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.21 sec, wall time 0.02 sec + CPU time for vvvv [0:18] 0.08 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.08 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.18 sec, wall time 0.01 sec + CPU time for vvvv [54:70] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [0:18] 0.07 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.15 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.20 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.20 sec, wall time 0.02 sec + CPU time for update t1 t2 2.74 sec, wall time 0.29 sec +diis-c [-1.12934347e-07 -1.01834495e-01 2.30711652e-01 -1.41063264e-01 + -1.90477694e-01 1.20266380e+00] +DIIS for step 5 +cycle = 6 E_corr(CCSD) = -0.103859436280868 dE = -1.36881059e-05 norm(t1,t2) = 0.000489475 + CPU time for CCSD iter 2.77 sec, wall time 0.30 sec + CPU time for vvvv [0:18] 0.05 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.20 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.18 sec, wall time 0.02 sec + CPU time for vvvv [0:18] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.20 sec, wall time 0.02 sec + CPU time for vvvv [36:54] 0.15 sec, wall time 0.01 sec + CPU time for vvvv [54:70] 0.21 sec, wall time 0.02 sec + CPU time for vvvv [0:18] 0.10 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.10 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.22 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.19 sec, wall time 0.02 sec + CPU time for update t1 t2 3.06 sec, wall time 0.33 sec +diis-c [-5.24777117e-09 8.47005804e-02 -1.92734419e-01 1.84138590e-01 + -9.45061285e-02 -4.65183869e-01 1.48358525e+00] +DIIS for step 6 +cycle = 7 E_corr(CCSD) = -0.103856342513984 dE = 3.09376688e-06 norm(t1,t2) = 0.00014993 + CPU time for CCSD iter 3.10 sec, wall time 0.33 sec + CPU time for vvvv [0:18] 0.06 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.20 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [0:18] 0.07 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.10 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.32 sec, wall time 0.03 sec + CPU time for vvvv [54:70] 0.19 sec, wall time 0.02 sec + CPU time for vvvv [0:18] 0.10 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.19 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.18 sec, wall time 0.02 sec + CPU time for update t1 t2 3.56 sec, wall time 0.36 sec +diis-c [-6.03860052e-10 1.15487204e+00 -1.81121110e-04 -3.97752717e-03 + 9.59310702e-03 -2.61883587e-03 -1.57687660e-01] +DIIS for step 7 +cycle = 8 E_corr(CCSD) = -0.103857641557016 dE = -1.29904303e-06 norm(t1,t2) = 3.24527e-05 + CPU time for CCSD iter 3.71 sec, wall time 0.37 sec + CPU time for vvvv [0:18] 0.07 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.32 sec, wall time 0.03 sec + CPU time for vvvv [36:54] 0.34 sec, wall time 0.03 sec + CPU time for vvvv [54:69] 0.37 sec, wall time 0.03 sec + CPU time for vvvv [0:18] 0.12 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.23 sec, wall time 0.02 sec + CPU time for vvvv [36:54] 0.44 sec, wall time 0.04 sec + CPU time for vvvv [54:70] 0.39 sec, wall time 0.03 sec + CPU time for vvvv [0:18] 0.07 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.24 sec, wall time 0.03 sec + CPU time for vvvv [36:54] 0.34 sec, wall time 0.03 sec + CPU time for vvvv [54:69] 0.38 sec, wall time 0.03 sec + CPU time for update t1 t2 5.16 sec, wall time 0.52 sec +diis-c [-5.50378059e-11 -3.99533073e-01 1.38064724e+00 2.47312258e-03 + -4.72721276e-03 1.09855329e-02 1.01543903e-02] +DIIS for step 8 +cycle = 9 E_corr(CCSD) = -0.103857689126286 dE = -4.75692708e-08 norm(t1,t2) = 1.05006e-05 + CPU time for CCSD iter 5.35 sec, wall time 0.54 sec + CPU time for vvvv [0:18] 0.07 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.30 sec, wall time 0.02 sec + CPU time for vvvv [36:54] 0.31 sec, wall time 0.03 sec + CPU time for vvvv [54:69] 0.50 sec, wall time 0.04 sec + CPU time for vvvv [0:18] 0.06 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.29 sec, wall time 0.03 sec + CPU time for vvvv [36:54] 0.35 sec, wall time 0.03 sec + CPU time for vvvv [54:70] 0.48 sec, wall time 0.04 sec + CPU time for vvvv [0:18] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.21 sec, wall time 0.02 sec + CPU time for vvvv [36:54] 0.44 sec, wall time 0.03 sec + CPU time for vvvv [54:69] 0.46 sec, wall time 0.04 sec + CPU time for update t1 t2 4.60 sec, wall time 0.44 sec +diis-c [-5.40884516e-12 -5.36790373e-02 -2.07076706e-01 1.24894061e+00 + -6.05092056e-04 -1.33518186e-03 1.37554037e-02] +DIIS for step 9 +cycle = 10 E_corr(CCSD) = -0.103857470416761 dE = 2.18709526e-07 norm(t1,t2) = 3.38273e-06 + CPU time for CCSD iter 4.64 sec, wall time 0.45 sec + CPU time for vvvv [0:18] 0.08 sec, wall time 0.00 sec + CPU time for vvvv [18:36] 0.08 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.21 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.20 sec, wall time 0.02 sec + CPU time for vvvv [0:18] 0.05 sec, wall time 0.00 sec + CPU time for vvvv [18:36] 0.08 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.20 sec, wall time 0.02 sec + CPU time for vvvv [54:70] 0.20 sec, wall time 0.02 sec + CPU time for vvvv [0:18] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.20 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.19 sec, wall time 0.02 sec + CPU time for update t1 t2 2.58 sec, wall time 0.26 sec +diis-c [-4.38524529e-13 4.18708762e-02 -5.51629364e-02 -3.06198536e-01 + 1.32286569e+00 1.72084390e-04 -3.54717949e-03] +DIIS for step 10 +cycle = 11 E_corr(CCSD) = -0.103857346777798 dE = 1.23638962e-07 norm(t1,t2) = 1.00083e-06 + CPU time for CCSD iter 2.70 sec, wall time 0.28 sec + CPU time for vvvv [0:18] 0.04 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.19 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.20 sec, wall time 0.02 sec + CPU time for vvvv [0:18] 0.05 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.10 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.35 sec, wall time 0.03 sec + CPU time for vvvv [54:70] 0.21 sec, wall time 0.02 sec + CPU time for vvvv [0:18] 0.06 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [54:69] 0.18 sec, wall time 0.02 sec + CPU time for update t1 t2 2.76 sec, wall time 0.27 sec +diis-c [-8.68416373e-14 -1.40814099e-02 2.73460326e-02 5.11672399e-02 + -4.77183273e-01 1.41180736e+00 9.44049241e-04] +DIIS for step 11 +cycle = 12 E_corr(CCSD) = -0.103857342539429 dE = 4.23836938e-09 norm(t1,t2) = 3.54998e-07 + CPU time for CCSD iter 2.83 sec, wall time 0.29 sec + CPU time for CCSD 40.44 sec, wall time 4.14 sec +UCCSD converged +E(UCCSD) = -26.04836372953117 E_corr = -0.1038573425394291 + CPU time for transpose 0:69 0.12 sec, wall time 0.05 sec + CPU time for transpose 0:70 0.10 sec, wall time 0.04 sec + CPU time for transpose 0:69 0.10 sec, wall time 0.05 sec + CPU time for transpose 0:70 0.09 sec, wall time 0.04 sec + CPU time for UCCSD(T) sort_eri 0.41 sec, wall time 0.17 sec +max_memory 3654 MB (345 MB in use) + CPU time for contract 0:69,0:69 5.72 sec, wall time 0.49 sec + CPU time for contract_aaa 5.72 sec, wall time 0.50 sec +max_memory 3654 MB (345 MB in use) + CPU time for contract 0:70,0:70 5.51 sec, wall time 0.48 sec + CPU time for contract_bbb 5.51 sec, wall time 0.48 sec + CPU time for contract 0:70,0:69 16.15 sec, wall time 1.36 sec + CPU time for contract_baa 16.16 sec, wall time 1.36 sec + CPU time for contract 0:69,0:70 15.46 sec, wall time 1.31 sec + CPU time for contract_abb 15.46 sec, wall time 1.31 sec + CPU time for UCCSD(T) 43.25 sec, wall time 3.82 sec +UCCSD(T) correction = -0.00205326923158613 +Cation molecule UCCSD(T) energy (hartrees) = -26.050416998762756 diff --git a/BH3/pyscf_def2-TZVPP_UHF-CCSDpT.txt b/BH3/pyscf_def2-TZVPP_UHF-CCSDpT.txt index 7df3a31..03ab376 100644 --- a/BH3/pyscf_def2-TZVPP_UHF-CCSDpT.txt +++ b/BH3/pyscf_def2-TZVPP_UHF-CCSDpT.txt @@ -1,30 +1,54 @@ -#INFO: **** input file is /home/anant/hpqc/bh3.py **** -import numpy as np -import pyscf -from pyscf import gto, scf, ao2mo, fci,ci +#INFO: **** input file is /home/anant/hpqc/bh3_neutral.py **** +import pyscf, numpy as np +from pyscf import gto, scf, ao2mo, fci, ci, cc +from pyscf.lib import logger +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 construction dis_BH = 1.1900 ang_BH = 120 ang_di = 180 -molecule_z_mat = f""" +z_matrix = f""" B H 1 {dis_BH} H 1 {dis_BH} 2 {ang_BH} H 1 {dis_BH} 2 {ang_BH} 3 {ang_di} """ -mol = pyscf.M(atom=molecule_z_mat, basis='cc-pvDz', verbose=9, output='out_cisd.txt') -mhf = scf.RHF(mol).run() -mci = ci.CISD(mhf).set(conv_tol=1e-5, nroots=3) -e, civec = mci.kernel() +# Energy calculation for neutral molecule +neut_mol = pyscf.M(atom = z_matrix, basis = 'def2-TZVPP', verbose=9, spin=0, charge=0) +#neut_mol.symmetry = False +#neut_mhf = neut_mol.UHF().set(conv_tol=1e-10,max_cycle=999,direct_scf_tol=1e-14) # Hartree-Fock calculation, mean-field object created +neut_mhf = scf.UHF(neut_mol).run() +neut_mhf = stable_opt_internal(neut_mhf) # Opimize the HF solution using stability analysis +neut_mcc = cc.UCCSD(neut_mhf).set(conv_tol=1e-7, frozen=1) # Post-Hartree-Fock +neut_tup = neut_mcc.kernel() # +neut_et = neut_mcc.ccsd_t() # +neut_E = neut_mcc.e_tot + neut_et + +print("Neutral molcule UCCSD(T) energy (hartrees): ", neut_E) + #INFO: ******************** input file end ******************** System: uname_result(system='Linux', node='DESKTOP-0EI41DP', release='5.15.90.1-microsoft-standard-WSL2', version='#1 SMP Fri Jan 27 02:56:13 UTC 2023', machine='x86_64') Threads 12 Python 3.10.6 (main, Mar 10 2023, 10:55:28) [GCC 11.3.0] numpy 1.24.2 scipy 1.10.1 -Date: Tue Mar 28 14:37:14 2023 +Date: Thu Apr 13 20:03:20 2023 PySCF version 2.2.0 PySCF path /home/anant/.local/lib/python3.10/site-packages/pyscf @@ -35,7 +59,7 @@ PySCF path /home/anant/.local/lib/python3.10/site-packages/pyscf [CONFIG] VERBOSE = 3 [CONFIG] conf_file = None [INPUT] verbose = 9 -[INPUT] max_memory = 4000 +[INPUT] max_memory = 4000 [INPUT] num. atoms = 4 [INPUT] num. electrons = 8 [INPUT] charge = 0 @@ -47,70 +71,109 @@ PySCF path /home/anant/.local/lib/python3.10/site-packages/pyscf [INPUT] 2 H 1.190000000000 0.000000000000 0.000000000000 AA 2.248774088232 0.000000000000 0.000000000000 Bohr 0.0 [INPUT] 3 H -0.595000000000 0.000000000000 1.030570230503 AA -1.124387044116 0.000000000000 1.947495487781 Bohr 0.0 [INPUT] 4 H -0.595000000000 0.000000000000 -1.030570230503 AA -1.124387044116 0.000000000000 -1.947495487781 Bohr 0.0 -[INPUT] ---------------- BASIS SET ---------------- +[INPUT] ---------------- BASIS SET ---------------- [INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... [INPUT] H -[INPUT] 0 0 [3 /1 ] 13.01 0.019685 - 1.962 0.137977 - 0.4446 0.478148 -[INPUT] 0 0 [1 /1 ] 0.122 1 -[INPUT] 1 0 [1 /1 ] 0.727 1 +[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] B -[INPUT] 0 0 [8 /2 ] 4570 0.000696 -0.000139 - 685.9 0.005353 -0.001097 - 156.5 0.027134 -0.005444 - 44.47 0.10138 -0.021916 - 14.48 0.272055 -0.059751 - 5.131 0.448403 -0.138732 - 1.898 0.290123 -0.131482 - 0.3329 0.014322 0.539526 -[INPUT] 0 0 [1 /1 ] 0.1043 1 -[INPUT] 1 0 [3 /1 ] 6.001 0.035481 - 1.241 0.198072 - 0.3364 0.50523 -[INPUT] 1 0 [1 /1 ] 0.09538 1 -[INPUT] 2 0 [1 /1 ] 0.343 1 +[INPUT] 0 0 [6 /1 ] 8564.8660687 0.00022837198155 + 1284.1516263 0.0017682576447 + 292.27871604 0.0091407080516 + 82.775469176 0.036342638989 + 27.017939269 0.11063458441 + 9.814961966 0.23367344321 +[INPUT] 0 0 [2 /1 ] 3.9318559059 0.41818777978 + 1.6595599712 0.22325473798 +[INPUT] 0 0 [1 /1 ] 0.35762965239 1 +[INPUT] 0 0 [1 /1 ] 0.14246277496 1 +[INPUT] 0 0 [1 /1 ] 0.060560594768 1 +[INPUT] 1 0 [4 /1 ] 22.453875803 0.0050265575179 + 5.104505833 0.032801738965 + 1.4986081344 0.13151230768 + 0.50927831315 0.33197167769 +[INPUT] 1 0 [1 /1 ] 0.18147077798 1 +[INPUT] 1 0 [1 /1 ] 0.064621893904 1 +[INPUT] 2 0 [1 /1 ] 0.661 1 +[INPUT] 2 0 [1 /1 ] 0.199 1 +[INPUT] 3 0 [1 /1 ] 0.49 1 nuclear repulsion = 7.44052099102608 -number of shells = 14 -number of NR pGTOs = 47 -number of NR cGTOs = 29 -basis = cc-pvDz +number of shells = 29 +number of NR pGTOs = 94 +number of NR cGTOs = 73 +basis = def2-TZVPP ecp = {} -bas 0, expnt(s) = [4.570e+03 6.859e+02 1.565e+02 4.447e+01 1.448e+01 5.131e+00 1.898e+00 - 3.329e-01] -bas 1, expnt(s) = [0.1043] -bas 2, expnt(s) = [6.001 1.241 0.3364] -bas 3, expnt(s) = [0.09538] -bas 4, expnt(s) = [0.343] -bas 5, expnt(s) = [13.01 1.962 0.4446] -bas 6, expnt(s) = [0.122] -bas 7, expnt(s) = [0.727] -bas 8, expnt(s) = [13.01 1.962 0.4446] -bas 9, expnt(s) = [0.122] -bas 10, expnt(s) = [0.727] -bas 11, expnt(s) = [13.01 1.962 0.4446] -bas 12, expnt(s) = [0.122] -bas 13, expnt(s) = [0.727] -CPU time: 1.70 +bas 0, expnt(s) = [8564.8660687 1284.1516263 292.27871604 82.77546918 27.01793927 + 9.81496197] +bas 1, expnt(s) = [3.93185591 1.65955997] +bas 2, expnt(s) = [0.35762965] +bas 3, expnt(s) = [0.14246277] +bas 4, expnt(s) = [0.06056059] +bas 5, expnt(s) = [22.4538758 5.10450583 1.49860813 0.50927831] +bas 6, expnt(s) = [0.18147078] +bas 7, expnt(s) = [0.06462189] +bas 8, expnt(s) = [0.661] +bas 9, expnt(s) = [0.199] +bas 10, expnt(s) = [0.49] +bas 11, expnt(s) = [34.061341 5.1235746 1.1646626] +bas 12, expnt(s) = [0.32723041] +bas 13, expnt(s) = [0.10307241] +bas 14, expnt(s) = [1.407] +bas 15, expnt(s) = [0.388] +bas 16, expnt(s) = [1.057] +bas 17, expnt(s) = [34.061341 5.1235746 1.1646626] +bas 18, expnt(s) = [0.32723041] +bas 19, expnt(s) = [0.10307241] +bas 20, expnt(s) = [1.407] +bas 21, expnt(s) = [0.388] +bas 22, expnt(s) = [1.057] +bas 23, expnt(s) = [34.061341 5.1235746 1.1646626] +bas 24, expnt(s) = [0.32723041] +bas 25, expnt(s) = [0.10307241] +bas 26, expnt(s) = [1.407] +bas 27, expnt(s) = [0.388] +bas 28, expnt(s) = [1.057] +CPU time: 0.80 arg.atm = [[ 5 20 1 23 0 0] [ 1 24 1 27 0 0] [ 1 28 1 31 0 0] [ 1 32 1 35 0 0]] -arg.bas = [[ 0 0 8 2 0 46 54 0] +arg.bas = [[ 0 0 6 1 0 52 58 0] + [ 0 0 2 1 0 64 66 0] + [ 0 0 1 1 0 68 69 0] [ 0 0 1 1 0 70 71 0] - [ 0 1 3 1 0 72 75 0] - [ 0 1 1 1 0 78 79 0] - [ 0 2 1 1 0 80 81 0] + [ 0 0 1 1 0 72 73 0] + [ 0 1 4 1 0 74 78 0] + [ 0 1 1 1 0 82 83 0] + [ 0 1 1 1 0 84 85 0] + [ 0 2 1 1 0 86 87 0] + [ 0 2 1 1 0 88 89 0] + [ 0 3 1 1 0 90 91 0] [ 1 0 3 1 0 36 39 0] [ 1 0 1 1 0 42 43 0] - [ 1 1 1 1 0 44 45 0] + [ 1 0 1 1 0 44 45 0] + [ 1 1 1 1 0 46 47 0] + [ 1 1 1 1 0 48 49 0] + [ 1 2 1 1 0 50 51 0] [ 2 0 3 1 0 36 39 0] [ 2 0 1 1 0 42 43 0] - [ 2 1 1 1 0 44 45 0] + [ 2 0 1 1 0 44 45 0] + [ 2 1 1 1 0 46 47 0] + [ 2 1 1 1 0 48 49 0] + [ 2 2 1 1 0 50 51 0] [ 3 0 3 1 0 36 39 0] [ 3 0 1 1 0 42 43 0] - [ 3 1 1 1 0 44 45 0]] + [ 3 0 1 1 0 44 45 0] + [ 3 1 1 1 0 46 47 0] + [ 3 1 1 1 0 48 49 0] + [ 3 2 1 1 0 50 51 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 @@ -120,23 +183,25 @@ arg.env = [ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.24877409e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 -1.12438704e+00 0.00000000e+00 1.94749549e+00 0.00000000e+00 -1.12438704e+00 2.38499412e-16 -1.94749549e+00 0.00000000e+00 - 1.30100000e+01 1.96200000e+00 4.44600000e-01 5.79764064e-01 - 9.83419580e-01 1.11930215e+00 1.22000000e-01 5.21536727e-01 - 7.27000000e-01 1.95840453e+00 4.57000000e+03 6.85900000e+02 - 1.56500000e+02 4.44700000e+01 1.44800000e+01 5.13100000e+00 - 1.89800000e+00 3.32900000e-01 9.76749703e-01 1.81146415e+00 - 3.03135274e+00 4.40797916e+00 5.09882412e+00 3.85972994e+00 - 1.18451677e+00 1.58480530e-02 -3.94994796e-01 -7.51694985e-01 - -1.23152518e+00 -1.92952790e+00 -2.26757167e+00 -2.41806283e+00 - -1.08699584e+00 1.20889101e+00 1.04300000e-01 4.63690561e-01 - 6.00100000e+00 1.24100000e+00 3.36400000e-01 1.48419032e+00 - 1.15545231e+00 5.76465506e-01 9.53800000e-02 1.54634374e-01 - 3.43000000e-01 4.01138269e-01] + 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 + 8.56486607e+03 1.28415163e+03 2.92278716e+02 8.27754692e+01 + 2.70179393e+01 9.81496197e+00 1.43405955e+00 2.67541839e+00 + 4.55734247e+00 7.03439308e+00 9.24728002e+00 9.13923318e+00 + 3.93185591e+00 1.65955997e+00 4.73725991e+00 1.32435092e+00 + 3.57629652e-01 1.16839628e+00 1.42462775e-01 5.85856259e-01 + 6.05605948e-02 3.08430717e-01 2.24538758e+01 5.10450583e+00 + 1.49860813e+00 5.09278313e-01 1.59547948e+00 1.63435133e+00 + 1.41606415e+00 9.27473338e-01 1.81470778e-01 3.45535576e-01 + 6.46218939e-02 9.50515044e-02 6.61000000e-01 1.26439258e+00 + 1.99000000e-01 1.54711383e-01 4.90000000e-01 3.96233820e-01] ecpbas = [] -******** ******** -method = RHF +******** ******** +method = UHF initial guess = minao damping factor = 0 level_shift factor = 0 @@ -148,248 +213,549 @@ SCF conv_tol_grad = None SCF max_cycles = 50 direct_scf = True direct_scf_tol = 1e-13 -chkfile to save SCF result = /home/anant/hpqc/tmpiza3k9n7 -max_memory 4000 MB (current use 105 MB) +chkfile to save SCF result = /home/anant/hpqc/tmpw9wp7di0 +max_memory 4000 MB (current use 84 MB) +number electrons alpha = 4 beta = 4 Set gradient conv threshold to 3.16228e-05 -Nelec from initial guess = 7.997209309221739 -E1 = -48.46718588305053 E_coul = 14.90720296106871 -init E= -26.1194619309557 -cond(S) = 244.3669599068409 - CPU time for initialize scf 0.17 sec, wall time 0.05 sec - HOMO = -0.379055619678895 LUMO = -0.0206626771518453 - mo_energy = -[-7.67534123 -0.88788192 -0.37905562 -0.37905562 -0.02066268 0.19776127 - 0.23430339 0.23430339 0.38796033 0.38796033 0.47170491 0.48444059 - 0.74820139 0.74820139 0.77939232 0.83037852 0.83037852 1.22258055 - 1.34564843 1.34564843 1.50888201 1.73664764 1.89372915 1.89372915 - 2.22017721 2.22017721 2.46108202 2.5628551 2.5628551 ] -E1 = -48.748144378130185 E_coul = 14.932620491501307 -cycle= 1 E= -26.3750028956028 delta_E= -0.256 |g|= 0.183 |ddm|= 1.36 - CPU time for cycle= 1 0.02 sec, wall time 0.00 sec -diis-norm(errvec)=0.258731 -diis-c [-0.06694158 1. ] - HOMO = -0.512188777410751 LUMO = 0.0490977908773403 - mo_energy = -[-7.68998195 -0.73366885 -0.51218878 -0.51218878 0.04909779 0.24021478 - 0.25271946 0.25271946 0.39246311 0.39246311 0.48577877 0.49346393 - 0.78117193 0.78117193 0.82327252 0.83677098 0.83677098 1.24451563 - 1.38579046 1.38579046 1.55269498 1.77370751 1.92622987 1.92622987 - 2.26429391 2.26429391 2.50843919 2.60263592 2.60263592] -E1 = -49.04459248344344 E_coul = 15.214222314587252 -cycle= 2 E= -26.3898491778301 delta_E= -0.0148 |g|= 0.0414 |ddm|= 0.217 - CPU time for cycle= 2 0.01 sec, wall time 0.00 sec -diis-norm(errvec)=0.0585846 -diis-c [-0.00283201 -0.10711788 1.10711788] - HOMO = -0.492552175551849 LUMO = 0.0727445806216663 - mo_energy = -[-7.60591445 -0.7024512 -0.49255218 -0.49255218 0.07274458 0.25427332 - 0.26262181 0.26262181 0.40688058 0.40688058 0.50794118 0.51999203 - 0.8037354 0.8037354 0.84862156 0.86328448 0.86328448 1.26995106 - 1.41012299 1.41012299 1.57230745 1.7928275 1.94448622 1.94448622 - 2.28461746 2.28461746 2.5336033 2.6318173 2.6318173 ] -E1 = -49.02064157536357 E_coul = 15.189452035050632 -cycle= 3 E= -26.3906685492869 delta_E= -0.000819 |g|= 0.00791 |ddm|= 0.0524 - CPU time for cycle= 3 0.04 sec, wall time 0.00 sec -diis-norm(errvec)=0.0111798 -diis-c [-1.69543171e-05 -3.04919805e-02 -8.58786530e-02 1.11637063e+00] - HOMO = -0.496314214570203 LUMO = 0.0695870178037939 - mo_energy = -[-7.62082295 -0.70464627 -0.49631421 -0.49631421 0.06958702 0.25411153 - 0.26181975 0.26181975 0.40460478 0.40460478 0.5056866 0.51448873 - 0.80113943 0.80113943 0.84643193 0.85929655 0.85929655 1.26671662 - 1.40766519 1.40766519 1.57144388 1.79154813 1.94324091 1.94324091 - 2.28339968 2.28339968 2.53173709 2.62880398 2.62880398] -E1 = -49.026602829830246 E_coul = 15.195376576094539 -cycle= 4 E= -26.3907052627096 delta_E= -3.67e-05 |g|= 0.000681 |ddm|= 0.015 - CPU time for cycle= 4 0.00 sec, wall time 0.00 sec -diis-norm(errvec)=0.000963674 -diis-c [-1.79062779e-07 7.78517794e-03 1.22693616e-02 -2.64183606e-01 - 1.24412907e+00] - HOMO = -0.496374149390806 LUMO = 0.0695496976646685 - mo_energy = -[-7.62074272 -0.704544 -0.49637415 -0.49637415 0.0695497 0.25411218 - 0.2617742 0.2617742 0.40452178 0.40452178 0.50565761 0.51449108 - 0.80104965 0.80104965 0.84637795 0.85922103 0.85922103 1.26663164 - 1.40754095 1.40754095 1.57133597 1.79141808 1.9431208 1.9431208 - 2.28329009 2.28329009 2.53161402 2.62869307 2.62869307] -E1 = -49.02649237503368 E_coul = 15.195265808019757 -cycle= 5 E= -26.3907055759878 delta_E= -3.13e-07 |g|= 8.24e-05 |ddm|= 0.00185 - CPU time for cycle= 5 0.02 sec, wall time 0.00 sec -diis-norm(errvec)=0.000116477 -diis-c [-3.95692696e-09 -1.66281470e-03 -3.01596104e-03 6.01059877e-02 - -3.30730372e-01 1.27530316e+00] - HOMO = -0.496372227508107 LUMO = 0.0695627465476163 - mo_energy = -[-7.62069941 -0.70454293 -0.49637223 -0.49637223 0.06956275 0.25411944 - 0.26177384 0.26177384 0.40453197 0.40453197 0.50567133 0.51451565 - 0.80105422 0.80105422 0.84639231 0.85923569 0.85923569 1.26664399 - 1.40754704 1.40754704 1.57133393 1.79141384 1.94311803 1.94311803 - 2.28328789 2.28328789 2.53161152 2.62869469 2.62869469] -E1 = -49.02649572695757 E_coul = 15.195269154775792 -cycle= 6 E= -26.3907055811557 delta_E= -5.17e-09 |g|= 1.12e-05 |ddm|= 0.000298 - CPU time for cycle= 6 0.05 sec, wall time 0.00 sec -diis-norm(errvec)=1.57895e-05 -diis-c [-2.03211066e-11 2.34135306e-04 4.14344280e-04 -8.28342348e-03 - 4.95936094e-02 -2.99224694e-01 1.25726603e+00] - HOMO = -0.496369768831581 LUMO = 0.069562925562989 - mo_energy = -[-7.6206967 -0.70454159 -0.49636977 -0.49636977 0.06956293 0.25411798 - 0.26177286 0.26177286 0.40453079 0.40453079 0.50567102 0.51451626 - 0.80105296 0.80105296 0.84639074 0.85923537 0.85923537 1.26664316 - 1.40754513 1.40754513 1.5713324 1.79141185 1.94311622 1.94311622 - 2.28328605 2.28328605 2.53160926 2.62869285 2.62869285] -E1 = -49.02649627151231 E_coul = 15.195269699229067 -cycle= 7 E= -26.3907055812572 delta_E= -1.01e-10 |g|= 6.47e-07 |ddm|= 5.48e-05 - CPU time for cycle= 7 0.01 sec, wall time 0.00 sec - HOMO = -0.496369920732723 LUMO = 0.0695630089040861 - mo_energy = -[-7.62069676 -0.70454184 -0.49636992 -0.49636992 0.06956301 0.25411816 - 0.26177293 0.26177293 0.40453101 0.40453101 0.5056711 0.51451629 - 0.80105309 0.80105309 0.84639092 0.85923545 0.85923545 1.26664328 - 1.40754535 1.40754535 1.57133258 1.79141199 1.94311636 1.94311636 - 2.28328623 2.28328623 2.53160944 2.62869302 2.62869302] -E1 = -49.02649663947885 E_coul = 15.195270067195345 -Extra cycle E= -26.3907055812574 delta_E= -2.63e-13 |g|= 1.62e-07 |ddm|= 2.18e-06 - CPU time for scf_cycle 0.35 sec, wall time 0.07 sec - CPU time for SCF 0.35 sec, wall time 0.07 sec -converged SCF energy = -26.3907055812574 -E1 = -49.02649663947885 E_coul = 15.195270067195345 - CPU time for CCSD integral transformation 0.13 sec, wall time 0.01 sec +Nelec from initial guess = (3.9998032582491145, 3.9433879581479996) +E1 = -48.30805583091768 Ecoul = 14.77239280061935 +init E= -26.0951420392723 +cond(S) = 1929.121343725934 + CPU time for initialize scf 1.04 sec, wall time 0.14 sec + alpha nocc = 4 HOMO = -0.400043276780744 LUMO = -0.0439725598329801 + beta nocc = 4 HOMO = -0.393296551710837 LUMO = -0.0412148094193805 + alpha mo_energy = +[-7.69793602 -0.90947853 -0.40004328 -0.40004328 -0.04397256 0.1156018 + 0.15116388 0.15116388 0.20234233 0.23425225 0.23532034 0.23532034 + 0.49447216 0.49447216 0.50858706 0.50858706 0.53355599 0.71279606 + 0.73890512 0.82607163 0.82607163 0.88922605 0.88922605 0.89251953 + 1.07344191 1.09698533 1.09698533 1.10980362 1.38615179 1.38615179 + 1.56585458 1.59832476 1.59832476 1.95135689 1.95135689 2.0576249 + 2.09789334 2.09789334 2.20764546 2.21038496 2.21038496 2.35018797 + 2.39929517 2.41892998 2.41892998 3.06569512 3.06569512 3.24310525 + 3.39747263 3.71179676 3.71179676 3.79698623 3.79698623 3.96535515 + 3.9908672 4.04216582 4.11501432 4.11501432 4.18663378 4.18663378 + 4.30471958 4.49647186 4.49647186 4.68793138 4.68793138 4.79845432 + 4.79845432 4.80893951 5.03970635 5.03970635 5.34087733 5.70307149 + 16.34681946] + beta mo_energy = +[-7.70190829 -0.89390393 -0.39329655 -0.39329655 -0.04121481 0.11740573 + 0.15172438 0.15172438 0.20377482 0.23510745 0.23743159 0.23743159 + 0.49598004 0.49598004 0.50967072 0.50967072 0.53397998 0.71398272 + 0.73995892 0.82770445 0.82770445 0.88978736 0.88978736 0.8936388 + 1.0743631 1.09779979 1.09779979 1.11036768 1.38676533 1.38676533 + 1.56661264 1.59910435 1.59910435 1.95269745 1.95269745 2.05862047 + 2.09894905 2.09894905 2.20839124 2.21135737 2.21135737 2.3511697 + 2.40026467 2.41993856 2.41993856 3.06615444 3.06615444 3.24362603 + 3.39803447 3.71225527 3.71225527 3.7974397 3.7974397 3.96580542 + 3.99128461 4.04256501 4.11548479 4.11548479 4.18696213 4.18696213 + 4.30514475 4.4968548 4.4968548 4.68837408 4.68837408 4.79888874 + 4.79888874 4.80943368 5.04015456 5.04015456 5.34132729 5.70339658 + 16.3468318 ] +multiplicity = 1.2727043e-05 2S+1 = 1.0000255 +E1 = -48.821398254720116 Ecoul = 14.99501451610412 +cycle= 1 E= -26.3858627475899 delta_E= -0.291 |g|= 0.126 |ddm|= 0.742 + CPU time for cycle= 1 0.15 sec, wall time 0.02 sec +diis-norm(errvec)=0.178257 +diis-c [-0.0317755 1. ] + alpha nocc = 4 HOMO = -0.511092279497156 LUMO = 0.0393061490861569 + beta nocc = 4 HOMO = -0.511446202371893 LUMO = 0.0394257892271579 + alpha mo_energy = +[-7.66868247 -0.73037025 -0.51109228 -0.51109228 0.03930615 0.13288931 + 0.16675601 0.16675601 0.24645888 0.26471201 0.26471201 0.26815504 + 0.51437279 0.51437279 0.54787345 0.54787345 0.57259473 0.75752223 + 0.76966857 0.8671838 0.8671838 0.91034761 0.91034761 0.93616259 + 1.11071387 1.12457638 1.12812904 1.12812904 1.42540106 1.42540106 + 1.60972736 1.64676512 1.64676512 1.98368126 1.98368126 2.10542123 + 2.1299831 2.1299831 2.21973798 2.2451157 2.2451157 2.41050162 + 2.43766662 2.45987248 2.45987248 3.1453067 3.1453067 3.31249093 + 3.46641959 3.77549965 3.77549965 3.86590923 3.86590923 4.03734932 + 4.07146076 4.11367555 4.20360754 4.20360754 4.25808775 4.25808775 + 4.36414881 4.57275346 4.57275346 4.7452779 4.7452779 4.86543745 + 4.86543745 4.89382273 5.11664187 5.11664187 5.41333997 5.78295563 + 16.36978704] + beta mo_energy = +[-7.66865212 -0.73055408 -0.5114462 -0.5114462 0.03942579 0.13291811 + 0.16678206 0.16678206 0.24642745 0.26483209 0.26483209 0.26817707 + 0.51443593 0.51443593 0.54783467 0.54783467 0.57242779 0.75742711 + 0.76974187 0.86724489 0.86724489 0.91026154 0.91026154 0.93608897 + 1.11066194 1.12459365 1.12805379 1.12805379 1.42534619 1.42534619 + 1.60964286 1.64673505 1.64673505 1.98379044 1.98379044 2.10545076 + 2.13005512 2.13005512 2.21978058 2.2451451 2.2451451 2.41050304 + 2.43771696 2.45993752 2.45993752 3.14504478 3.14504478 3.31228769 + 3.46633583 3.77540172 3.77540172 3.86580146 3.86580146 4.03723657 + 4.07128016 4.11352759 4.20345429 4.20345429 4.25791055 4.25791055 + 4.36405467 4.57262297 4.57262297 4.74521762 4.74521762 4.86536497 + 4.86536497 4.8937189 5.11657639 5.11657639 5.41325512 5.78287008 + 16.36981137] +multiplicity = 3.1497285e-06 2S+1 = 1.0000063 +E1 = -49.07713310406034 Ecoul = 15.236871663684255 +cycle= 2 E= -26.39974044935 delta_E= -0.0139 |g|= 0.0315 |ddm|= 0.134 + CPU time for cycle= 2 0.35 sec, wall time 0.04 sec +diis-norm(errvec)=0.0445074 +diis-c [-0.00158768 -0.12883571 1.12883571] + alpha nocc = 4 HOMO = -0.494539043597269 LUMO = 0.0563795575700572 + beta nocc = 4 HOMO = -0.494722885007288 LUMO = 0.0564389994190936 + alpha mo_energy = +[-7.59517164 -0.7022591 -0.49453904 -0.49453904 0.05637956 0.1374361 + 0.16963036 0.16963036 0.25627688 0.27261985 0.27261985 0.2869981 + 0.52788714 0.52788714 0.56123292 0.56123292 0.58563236 0.77127566 + 0.78634284 0.8869768 0.8869768 0.91982535 0.91982535 0.94597633 + 1.12497621 1.1382686 1.1382686 1.15625054 1.43454432 1.43454432 + 1.62941058 1.66887356 1.66887356 2.01788988 2.01788988 2.13294952 + 2.15660123 2.15660123 2.24324141 2.27050625 2.27050625 2.43687674 + 2.46922653 2.49386602 2.49386602 3.1627486 3.1627486 3.33011249 + 3.48317658 3.79146848 3.79146848 3.88372469 3.88372469 4.05175521 + 4.09483252 4.12454688 4.22778228 4.22778228 4.27245644 4.27245644 + 4.37870845 4.59067807 4.59067807 4.76647539 4.76647539 4.88681317 + 4.88681317 4.92386777 5.14394706 5.14394706 5.43522537 5.8059118 + 16.43705614] + beta mo_energy = +[-7.59511524 -0.70229699 -0.49472289 -0.49472289 0.056439 0.1374481 + 0.1696282 0.1696282 0.25626335 0.27268459 0.27268459 0.28704159 + 0.52792626 0.52792626 0.56123096 0.56123096 0.58555472 0.7712203 + 0.78639256 0.88702887 0.88702887 0.91977559 0.91977559 0.94593048 + 1.12492263 1.13822477 1.13822477 1.15629009 1.43451136 1.43451136 + 1.62936766 1.66887049 1.66887049 2.01796698 2.01796698 2.13297916 + 2.15665281 2.15665281 2.24327549 2.2705302 2.2705302 2.43688042 + 2.46926073 2.4939153 2.4939153 3.16261334 3.16261334 3.33000812 + 3.48313283 3.79141733 3.79141733 3.88366881 3.88366881 4.05169492 + 4.09473674 4.12446877 4.22770053 4.22770053 4.27236367 4.27236367 + 4.37865848 4.59060855 4.59060855 4.76644352 4.76644352 4.88677637 + 4.88677637 4.92381302 5.14391351 5.14391351 5.43518224 5.80586697 + 16.43709309] +multiplicity = 9.4410698e-07 2S+1 = 1.0000019 +E1 = -49.04964280539251 Ecoul = 15.208468280686144 +cycle= 3 E= -26.4006535336803 delta_E= -0.000913 |g|= 0.00592 |ddm|= 0.0481 + CPU time for cycle= 3 0.15 sec, wall time 0.02 sec +diis-norm(errvec)=0.00836941 +diis-c [-1.26288911e-05 -3.99682784e-02 -3.29418545e-02 1.07291013e+00] + alpha nocc = 4 HOMO = -0.498323764437981 LUMO = 0.0541409361703243 + beta nocc = 4 HOMO = -0.498411339666544 LUMO = 0.0541739705754135 + alpha mo_energy = +[-7.61150999 -0.70443561 -0.49832376 -0.49832376 0.05414094 0.13712256 + 0.1693718 0.1693718 0.25607065 0.2718485 0.2718485 0.28408575 + 0.52586989 0.52586989 0.55965256 0.55965256 0.5838238 0.77041029 + 0.78449567 0.88349279 0.88349279 0.91882119 0.91882119 0.94566915 + 1.12390132 1.13749697 1.13749697 1.14923103 1.43409181 1.43409181 + 1.6268996 1.66553195 1.66553195 2.01184131 2.01184131 2.12882923 + 2.15213163 2.15213163 2.23881206 2.26652588 2.26652588 2.43357108 + 2.46407378 2.48802862 2.48802862 3.16241179 3.16241179 3.32945914 + 3.48265523 3.79095738 3.79095738 3.88298549 3.88298549 4.05167015 + 4.09353561 4.12521561 4.22634493 4.22634493 4.27269485 4.27269485 + 4.37817581 4.59004147 4.59004147 4.76447518 4.76447518 4.88484085 + 4.88484085 4.92105444 5.14115938 5.14115938 5.43352876 5.80437845 + 16.42223643] + beta mo_energy = +[-7.61146973 -0.70442727 -0.49841134 -0.49841134 0.05417397 0.13713074 + 0.16936804 0.16936804 0.25605844 0.27188157 0.27188157 0.2841191 + 0.52589143 0.52589143 0.55965596 0.55965596 0.58378461 0.7703769 + 0.78452935 0.88352586 0.88352586 0.91879228 0.91879228 0.94563939 + 1.12386907 1.13747068 1.13747068 1.14925575 1.43407193 1.43407193 + 1.62687949 1.6655333 1.6655333 2.01189175 2.01189175 2.12885092 + 2.15216497 2.15216497 2.23883433 2.26654343 2.26654343 2.43357804 + 2.46409823 2.48806207 2.48806207 3.16233967 3.16233967 3.32940304 + 3.48263147 3.79092945 3.79092945 3.88295545 3.88295545 4.05163673 + 4.09348608 4.12517201 4.2263029 4.2263029 4.27264422 4.27264422 + 4.37814795 4.59000404 4.59000404 4.76445883 4.76445883 4.88482132 + 4.88482132 4.92102782 5.14114278 5.14114278 5.43350637 5.80435553 + 16.42226363] +multiplicity = 3.139129e-07 2S+1 = 1.0000006 +E1 = -49.05750589034659 Ecoul = 15.216292684306321 +cycle= 4 E= -26.4006922150142 delta_E= -3.87e-05 |g|= 0.000555 |ddm|= 0.0103 + CPU time for cycle= 4 0.16 sec, wall time 0.02 sec +diis-norm(errvec)=0.000784997 +diis-c [-2.33843551e-07 7.59647882e-03 -2.68139308e-03 -1.90836520e-01 + 1.18592143e+00] + alpha nocc = 4 HOMO = -0.498398028213667 LUMO = 0.054101519621194 + beta nocc = 4 HOMO = -0.498437903720895 LUMO = 0.0541195474615289 + alpha mo_energy = +[-7.61144388 -0.70430791 -0.49839803 -0.49839803 0.05410152 0.13714151 + 0.16936317 0.16936317 0.25606868 0.27181749 0.27181749 0.2840743 + 0.5258309 0.5258309 0.55959971 0.55959971 0.58374365 0.77037789 + 0.78451585 0.88341274 0.88341274 0.91877615 0.91877615 0.94565911 + 1.12385047 1.13745942 1.13745942 1.14918581 1.43407871 1.43407871 + 1.62684918 1.66548351 1.66548351 2.01175877 2.01175877 2.12877349 + 2.15205637 2.15205637 2.23873092 2.26644701 2.26644701 2.43351068 + 2.46401552 2.48794855 2.48794855 3.16232568 3.16232568 3.32935892 + 3.48258862 3.79088258 3.79088258 3.88290781 3.88290781 4.05162135 + 4.09341744 4.12516948 4.22625055 4.22625055 4.27260967 4.27260967 + 4.37810931 4.5899743 4.5899743 4.7643807 4.7643807 4.88478371 + 4.88478371 4.92095878 5.14107897 5.14107897 5.43344824 5.80429016 + 16.42230339] + beta mo_energy = +[-7.61141909 -0.70429304 -0.4984379 -0.4984379 0.05411955 0.13714651 + 0.169361 0.169361 0.2560593 0.2718346 0.2718346 0.28409465 + 0.52584131 0.52584131 0.55960245 0.55960245 0.5837226 0.77035825 + 0.78453771 0.88343386 0.88343386 0.91875923 0.91875923 0.94564006 + 1.12383087 1.13744357 1.13744357 1.14920093 1.43406681 1.43406681 + 1.62684002 1.66548623 1.66548623 2.01179008 2.01179008 2.12878751 + 2.15207667 2.15207667 2.238744 2.26645852 2.26645852 2.43351763 + 2.4640329 2.48797085 2.48797085 3.16228673 3.16228673 3.32932829 + 3.48257535 3.79086701 3.79086701 3.88289138 3.88289138 4.05160267 + 4.09339185 4.12514481 4.2262293 4.2262293 4.27258168 4.27258168 + 4.37809387 4.58995433 4.58995433 4.76437244 4.76437244 4.88477358 + 4.88477358 4.92094675 5.14107136 5.14107136 5.43343695 5.80427857 + 16.42232059] +multiplicity = 1.0527351e-07 2S+1 = 1.0000002 +E1 = -49.05750227497845 Ecoul = 15.216288661368843 +cycle= 5 E= -26.4006926225835 delta_E= -4.08e-07 |g|= 0.000119 |ddm|= 0.00112 + CPU time for cycle= 5 0.24 sec, wall time 0.03 sec +diis-norm(errvec)=0.000168735 +diis-c [-1.46949617e-08 -1.18124835e-03 1.24599400e-04 3.49206788e-02 + -3.19559231e-01 1.28569520e+00] + alpha nocc = 4 HOMO = -0.498402623048739 LUMO = 0.0541179952500606 + beta nocc = 4 HOMO = -0.498418684671208 LUMO = 0.0541269913819936 + alpha mo_energy = +[-7.61137341 -0.70428906 -0.49840262 -0.49840262 0.054118 0.13715025 + 0.1693662 0.1693662 0.25607582 0.27182198 0.27182198 0.28410101 + 0.52584629 0.52584629 0.55960469 0.55960469 0.5837507 0.77038351 + 0.78454316 0.88343505 0.88343505 0.91877909 0.91877909 0.94565945 + 1.12384866 1.13745922 1.13745922 1.14922795 1.4340809 1.4340809 + 1.62685806 1.66549482 1.66549482 2.01180224 2.01180224 2.12880584 + 2.15209012 2.15209012 2.23876256 2.26647359 2.26647359 2.43353396 + 2.46405223 2.48798521 2.48798521 3.16230795 3.16230795 3.32934173 + 3.48258121 3.79087203 3.79087203 3.88289909 3.88289909 4.05160979 + 4.09340544 4.12514723 4.22624333 4.22624333 4.27258593 4.27258593 + 4.37809403 4.58996013 4.58996013 4.76437879 4.76437879 4.88477844 + 4.88477844 4.92096087 5.14108335 5.14108335 5.4334412 5.80428965 + 16.4223634 ] + beta mo_energy = +[-7.6113587 -0.70427604 -0.49841868 -0.49841868 0.05412699 0.1371531 + 0.16936489 0.16936489 0.25606963 0.27183052 0.27183052 0.28411247 + 0.52585084 0.52585084 0.55960641 0.55960641 0.58373993 0.77037249 + 0.78455597 0.88344806 0.88344806 0.91876982 0.91876982 0.94564817 + 1.12383748 1.13745025 1.13745025 1.1492365 1.43407422 1.43407422 + 1.62685412 1.66549749 1.66549749 2.01182021 2.01182021 2.12881406 + 2.15210158 2.15210158 2.23876972 2.26648045 2.26648045 2.43353913 + 2.46406344 2.48799909 2.48799909 3.16228824 3.16228824 3.32932602 + 3.48257419 3.79086385 3.79086385 3.88289062 3.88289062 4.05159992 + 4.09339311 4.12513409 4.22623337 4.22623337 4.27257139 4.27257139 + 4.37808591 4.58995015 4.58995015 4.76437487 4.76437487 4.88477354 + 4.88477354 4.92095608 5.14108026 5.14108026 5.43343593 5.80428421 + 16.42237362] +multiplicity = 3.1817869e-08 2S+1 = 1.0000001 +E1 = -49.057485602503185 Ecoul = 15.216271966579423 +cycle= 6 E= -26.4006926448977 delta_E= -2.23e-08 |g|= 4.86e-05 |ddm|= 0.000235 + CPU time for cycle= 6 0.24 sec, wall time 0.03 sec +diis-norm(errvec)=6.87655e-05 +diis-c [-1.91153437e-09 4.89696713e-04 9.71242167e-05 -1.59951731e-02 + 1.74437945e-01 -9.77454649e-01 1.81842506e+00] + alpha nocc = 4 HOMO = -0.498408294139307 LUMO = 0.0541209735982426 + beta nocc = 4 HOMO = -0.498410046639409 LUMO = 0.0541233892911749 + alpha mo_energy = +[-7.61136766 -0.70428745 -0.49840829 -0.49840829 0.05412097 0.13715083 + 0.16936549 0.16936549 0.25607218 0.27182198 0.27182198 0.28410485 + 0.52584722 0.52584722 0.55960298 0.55960298 0.58374581 0.77037854 + 0.78454655 0.88343711 0.88343711 0.91877481 0.91877481 0.94565374 + 1.12384239 1.13745426 1.13745426 1.14923142 1.43407678 1.43407678 + 1.62685309 1.66549176 1.66549176 2.01180753 2.01180753 2.12880746 + 2.15209321 2.15209321 2.23876515 2.26647447 2.26647447 2.43353312 + 2.46405466 2.48798801 2.48798801 3.16229446 3.16229446 3.32932963 + 3.48257336 3.79086349 3.79086349 3.8828904 3.8828904 4.05160033 + 4.09339422 4.12513544 4.22623295 4.22623295 4.27257341 4.27257341 + 4.37808459 4.58994957 4.58994957 4.76437199 4.76437199 4.88477024 + 4.88477024 4.92095259 5.14107634 5.14107634 5.43343245 5.80428214 + 16.42236769] + beta mo_energy = +[-7.61136207 -0.70428017 -0.49841005 -0.49841005 0.05412339 0.13715187 + 0.16936501 0.16936501 0.25606941 0.27182433 0.27182433 0.28410886 + 0.52584802 0.52584802 0.55960368 0.55960368 0.58374267 0.77037468 + 0.78455132 0.88344239 0.88344239 0.91877169 0.91877169 0.94564943 + 1.12383835 1.13745106 1.13745106 1.14923443 1.43407444 1.43407444 + 1.62685242 1.6654934 1.6654934 2.01181403 2.01181403 2.12881053 + 2.15209726 2.15209726 2.23876753 2.2664771 2.2664771 2.4335357 + 2.46405947 2.48799373 2.48799373 3.16228887 3.16228887 3.32932503 + 3.48257116 3.79086095 3.79086095 3.88288788 3.88288788 4.05159723 + 4.09339114 4.12513126 4.22623066 4.22623066 4.27256902 4.27256902 + 4.37808208 4.58994681 4.58994681 4.76437104 4.76437104 4.88476899 + 4.88476899 4.92095211 5.14107598 5.14107598 5.43343125 5.80428089 + 16.42237156] +multiplicity = 3.8250083e-09 2S+1 = 1 +E1 = -49.05748736851491 Ecoul = 15.216273727519521 +cycle= 7 E= -26.4006926499693 delta_E= -5.07e-09 |g|= 1.66e-05 |ddm|= 0.00011 + CPU time for cycle= 7 0.22 sec, wall time 0.02 sec +diis-norm(errvec)=2.34858e-05 +diis-c [-9.87858927e-11 -1.91498140e-04 -4.82780999e-05 6.18501251e-03 + -7.48771003e-02 4.87861614e-01 -1.24894034e+00 1.83001059e+00] + alpha nocc = 4 HOMO = -0.498410475194206 LUMO = 0.0541223632218105 + beta nocc = 4 HOMO = -0.498408917050055 LUMO = 0.0541223233209525 + alpha mo_energy = +[-7.61136642 -0.70428546 -0.49841048 -0.49841048 0.05412236 0.13715117 + 0.16936541 0.16936541 0.25607171 0.2718241 0.2718241 0.28410629 + 0.52584787 0.52584787 0.55960393 0.55960393 0.58374463 0.7703773 + 0.78454841 0.88343988 0.88343988 0.91877374 0.91877374 0.94565264 + 1.12384141 1.13745348 1.13745348 1.14923204 1.43407636 1.43407636 + 1.62685346 1.66549329 1.66549329 2.01181012 2.01181012 2.12880885 + 2.15209491 2.15209491 2.23876582 2.26647576 2.26647576 2.43353467 + 2.46405645 2.4879905 2.4879905 3.16229385 3.16229385 3.32932955 + 3.48257414 3.79086418 3.79086418 3.88289107 3.88289107 4.05160087 + 4.09339477 4.12513589 4.22623382 4.22623382 4.2725738 4.2725738 + 4.3780855 4.58995043 4.58995043 4.76437308 4.76437308 4.88477149 + 4.88477149 4.92095398 5.14107773 5.14107773 5.43343383 5.8042832 + 16.42236844] + beta mo_energy = +[-7.61136555 -0.70428327 -0.49840892 -0.49840892 0.05412232 0.13715131 + 0.16936533 0.16936533 0.25607108 0.27182411 0.27182411 0.28410679 + 0.5258476 0.5258476 0.55960408 0.55960408 0.58374452 0.77037681 + 0.78454915 0.88344088 0.88344088 0.9187734 0.9187734 0.94565193 + 1.12384084 1.13745305 1.13745305 1.14923242 1.43407607 1.43407607 + 1.6268537 1.66549382 1.66549382 2.01181105 2.01181105 2.12880933 + 2.15209544 2.15209544 2.23876606 2.2664762 2.2664762 2.43353536 + 2.46405746 2.48799161 2.48799161 3.16229375 3.16229375 3.32932938 + 3.48257398 3.79086401 3.79086401 3.88289096 3.88289096 4.05160064 + 4.09339494 4.12513556 4.22623408 4.22623408 4.27257356 4.27257356 + 4.37808533 4.58995042 4.58995042 4.76437316 4.76437316 4.88477155 + 4.88477155 4.92095447 5.14107802 5.14107802 5.43343397 5.80428334 + 16.42236904] +multiplicity = 9.1960217e-11 2S+1 = 1 +E1 = -49.05748743091354 Ecoul = 15.216273789242235 +cycle= 8 E= -26.4006926506452 delta_E= -6.76e-10 |g|= 2.87e-06 |ddm|= 4.75e-05 + CPU time for cycle= 8 0.12 sec, wall time 0.02 sec + alpha nocc = 4 HOMO = -0.498410113248574 LUMO = 0.054122185199875 + beta nocc = 4 HOMO = -0.498409297648427 LUMO = 0.054122202484389 + alpha mo_energy = +[-7.61136663 -0.70428482 -0.49841011 -0.49841011 0.05412219 0.13715119 + 0.16936534 0.16936534 0.25607147 0.27182407 0.27182407 0.28410624 + 0.52584773 0.52584773 0.55960391 0.55960391 0.58374448 0.77037709 + 0.78454842 0.88343984 0.88343984 0.91877362 0.91877362 0.94565245 + 1.1238413 1.13745337 1.13745337 1.14923189 1.43407625 1.43407625 + 1.62685347 1.66549333 1.66549333 2.01181003 2.01181003 2.1288087 + 2.15209479 2.15209479 2.23876569 2.26647565 2.26647565 2.43353458 + 2.46405643 2.48799045 2.48799045 3.16229385 3.16229385 3.32932956 + 3.48257408 3.79086415 3.79086415 3.88289103 3.88289103 4.05160084 + 4.09339479 4.12513594 4.22623382 4.22623382 4.27257384 4.27257384 + 4.37808556 4.58995047 4.58995047 4.76437309 4.76437309 4.88477154 + 4.88477154 4.92095401 5.14107771 5.14107771 5.43343389 5.80428315 + 16.42236817] + beta mo_energy = +[-7.61136607 -0.70428352 -0.4984093 -0.4984093 0.0541222 0.13715128 + 0.16936529 0.16936529 0.25607108 0.27182411 0.27182411 0.28410658 + 0.5258476 0.5258476 0.559604 0.559604 0.58374437 0.77037676 + 0.7845489 0.88344046 0.88344046 0.91877339 0.91877339 0.945652 + 1.12384093 1.13745308 1.13745308 1.14923215 1.43407605 1.43407605 + 1.62685359 1.66549364 1.66549364 2.01181064 2.01181064 2.12880902 + 2.15209515 2.15209515 2.23876586 2.26647593 2.26647593 2.433535 + 2.46405705 2.48799115 2.48799115 3.16229371 3.16229371 3.32932939 + 3.48257396 3.79086402 3.79086402 3.88289093 3.88289093 4.05160067 + 4.09339483 4.12513569 4.22623392 4.22623392 4.27257364 4.27257364 + 4.37808542 4.58995042 4.58995042 4.76437312 4.76437312 4.88477155 + 4.88477155 4.92095426 5.14107786 5.14107786 5.43343395 5.8042832 + 16.42236856] +multiplicity = 3.6698644e-11 2S+1 = 1 +E1 = -49.05748732264664 Ecoul = 15.216273680963287 +Extra cycle E= -26.4006926506573 delta_E= -1.21e-11 |g|= 1.64e-06 |ddm|= 3.96e-06 + CPU time for scf_cycle 2.89 sec, wall time 0.36 sec + CPU time for SCF 2.90 sec, wall time 0.36 sec +converged SCF energy = -26.4006926506573 = 3.6698644e-11 2S+1 = 1 +tol 0.0001 toloose 0.01 +max_cycle 50 max_space 12 max_memory 2000 incore True +davidson 0 1 |r|= 2.41 e= [2.18138745] max|de|= 2.18 lindep= 0.918 +davidson 1 2 |r|= 0.449 e= [1.64749736] max|de|= -0.534 lindep= 0.986 +davidson 2 3 |r|= 0.442 e= [1.22937413] max|de|= -0.418 lindep= 0.936 +davidson 3 4 |r|= 0.363 e= [0.99700582] max|de|= -0.232 lindep= 0.879 +davidson 4 5 |r|= 0.276 e= [0.58134069] max|de|= -0.416 lindep= 0.976 +davidson 5 6 |r|= 0.157 e= [0.50253062] max|de|= -0.0788 lindep= 0.941 +davidson 6 7 |r|= 0.208 e= [0.46212707] max|de|= -0.0404 lindep= 0.898 +davidson 7 8 |r|= 0.184 e= [0.35201192] max|de|= -0.11 lindep= 0.974 +davidson 8 9 |r|= 0.0396 e= [0.34169533] max|de|= -0.0103 lindep= 0.953 +davidson 9 10 |r|= 0.0168 e= [0.34104373] max|de|= -0.000652 lindep= 0.935 +davidson 10 11 |r|= 0.00757 e= [0.34091218] max|de|= -0.000132 lindep= 0.884 +root 0 converged |r|= 0.00261 e= 0.34088825574386417 max|de|= -2.39e-05 +converged 11 12 |r|= 0.00261 e= [0.34088826] max|de|= -2.39e-05 + wavefunction is stable in the internal stability analysis -******** ******** -CISD nocc = 4, nmo = 29 +******** ******** +CC2 = 0 +CCSD nocc = (3, 3), nmo = (72, 72) +frozen orbitals 1 max_cycle = 50 direct = 0 -conv_tol = 1e-05 -max_cycle = 50 -max_space = 12 -lindep = 0 -nroots = 3 -max_memory 4000 MB (current use 146 MB) -Init t2, MP2 energy = -0.0938351313650219 -tol 1e-05 toloose 0.00316228 -max_cycle 50 max_space 18 max_memory 2000 incore True - CPU time for vvvv [0:7] 0.34 sec, wall time 0.03 sec - CPU time for vvvv [7:14] 0.34 sec, wall time 0.03 sec - CPU time for vvvv [14:21] 0.52 sec, wall time 0.04 sec - CPU time for vvvv [21:25] 0.02 sec, wall time 0.00 sec - CPU time for vvvv 1.22 sec, wall time 0.10 sec -max_memory 3848 MB, nocc,nvir = 4,25 blksize = 25 - CPU time for vvvv [0:7] 0.01 sec, wall time 0.00 sec - CPU time for vvvv [7:14] 0.01 sec, wall time 0.00 sec - CPU time for vvvv [14:21] 0.00 sec, wall time 0.00 sec - CPU time for vvvv [21:25] 0.01 sec, wall time 0.00 sec - CPU time for vvvv 0.03 sec, wall time 0.00 sec -max_memory 3848 MB, nocc,nvir = 4,25 blksize = 25 - CPU time for vvvv [0:7] 0.02 sec, wall time 0.00 sec - CPU time for vvvv [7:14] 0.00 sec, wall time 0.00 sec - CPU time for vvvv [14:21] 0.00 sec, wall time 0.00 sec - CPU time for vvvv [21:25] 0.01 sec, wall time 0.00 sec - CPU time for vvvv 0.04 sec, wall time 0.00 sec -max_memory 3846 MB, nocc,nvir = 4,25 blksize = 25 -davidson 0 3 |r|= 0.323 e= [-0.07065808 0.25910409 0.25910409] max|de|= 0.259 lindep= 0.43 - CPU time for vvvv [0:7] 0.23 sec, wall time 0.02 sec - CPU time for vvvv [7:14] 0.55 sec, wall time 0.05 sec - CPU time for vvvv [14:21] 0.56 sec, wall time 0.05 sec - CPU time for vvvv [21:25] 0.30 sec, wall time 0.02 sec - CPU time for vvvv 1.64 sec, wall time 0.14 sec -max_memory 3847 MB, nocc,nvir = 4,25 blksize = 25 - CPU time for vvvv [0:7] 0.04 sec, wall time 0.00 sec - CPU time for vvvv [7:14] 0.04 sec, wall time 0.00 sec - CPU time for vvvv [14:21] 0.10 sec, wall time 0.01 sec - CPU time for vvvv [21:25] 0.01 sec, wall time 0.00 sec - CPU time for vvvv 0.19 sec, wall time 0.02 sec -max_memory 3847 MB, nocc,nvir = 4,25 blksize = 25 - CPU time for vvvv [0:7] 0.03 sec, wall time 0.00 sec - CPU time for vvvv [7:14] 0.01 sec, wall time 0.00 sec - CPU time for vvvv [14:21] 0.04 sec, wall time 0.00 sec - CPU time for vvvv [21:25] 0.01 sec, wall time 0.00 sec - CPU time for vvvv 0.12 sec, wall time 0.01 sec -max_memory 3847 MB, nocc,nvir = 4,25 blksize = 25 -davidson 1 6 |r|= 0.175 e= [-0.10078617 0.17972163 0.1797352 ] max|de|= -0.0794 lindep= 0.523 - CPU time for vvvv [0:7] 0.20 sec, wall time 0.02 sec - CPU time for vvvv [7:14] 0.57 sec, wall time 0.05 sec - CPU time for vvvv [14:21] 0.57 sec, wall time 0.05 sec - CPU time for vvvv [21:25] 0.34 sec, wall time 0.03 sec - CPU time for vvvv 1.68 sec, wall time 0.15 sec -max_memory 3847 MB, nocc,nvir = 4,25 blksize = 25 - CPU time for vvvv [0:7] 0.01 sec, wall time 0.00 sec - CPU time for vvvv [7:14] 0.01 sec, wall time 0.00 sec - CPU time for vvvv [14:21] 0.02 sec, wall time 0.00 sec - CPU time for vvvv [21:25] 0.02 sec, wall time 0.00 sec - CPU time for vvvv 0.06 sec, wall time 0.00 sec -max_memory 3846 MB, nocc,nvir = 4,25 blksize = 25 - CPU time for vvvv [0:7] 0.02 sec, wall time 0.00 sec - CPU time for vvvv [7:14] 0.00 sec, wall time 0.00 sec - CPU time for vvvv [14:21] 0.04 sec, wall time 0.00 sec - CPU time for vvvv [21:25] 0.01 sec, wall time 0.00 sec - CPU time for vvvv 0.09 sec, wall time 0.01 sec -max_memory 3846 MB, nocc,nvir = 4,25 blksize = 25 -Old state -> New state - 2 -> 1 - 1 -> 2 -davidson 2 9 |r|= 0.0265 e= [-0.11392324 0.17361375 0.17363002] max|de|= -0.0131 lindep= 0.965 - CPU time for vvvv [0:7] 0.21 sec, wall time 0.02 sec - CPU time for vvvv [7:14] 0.53 sec, wall time 0.04 sec - CPU time for vvvv [14:21] 0.57 sec, wall time 0.05 sec - CPU time for vvvv [21:25] 0.01 sec, wall time 0.00 sec - CPU time for vvvv 1.32 sec, wall time 0.11 sec -max_memory 3846 MB, nocc,nvir = 4,25 blksize = 25 - CPU time for vvvv [0:7] 0.02 sec, wall time 0.00 sec - CPU time for vvvv [7:14] 0.00 sec, wall time 0.00 sec - CPU time for vvvv [14:21] 0.02 sec, wall time 0.00 sec - CPU time for vvvv [21:25] 0.02 sec, wall time 0.00 sec - CPU time for vvvv 0.08 sec, wall time 0.01 sec -max_memory 3846 MB, nocc,nvir = 4,25 blksize = 25 - CPU time for vvvv [0:7] 0.02 sec, wall time 0.00 sec - CPU time for vvvv [7:14] 0.00 sec, wall time 0.00 sec - CPU time for vvvv [14:21] 0.00 sec, wall time 0.00 sec - CPU time for vvvv [21:25] 0.01 sec, wall time 0.00 sec - CPU time for vvvv 0.04 sec, wall time 0.00 sec -max_memory 3846 MB, nocc,nvir = 4,25 blksize = 25 -davidson 3 12 |r|= 0.00607 e= [-0.11418754 0.17316642 0.17316764] max|de|= -0.000462 lindep= 0.984 - CPU time for vvvv [0:7] 0.22 sec, wall time 0.02 sec - CPU time for vvvv [7:14] 0.59 sec, wall time 0.05 sec - CPU time for vvvv [14:21] 0.52 sec, wall time 0.05 sec - CPU time for vvvv [21:25] 0.36 sec, wall time 0.03 sec - CPU time for vvvv 1.69 sec, wall time 0.15 sec -max_memory 3846 MB, nocc,nvir = 4,25 blksize = 25 - CPU time for vvvv [0:7] 0.02 sec, wall time 0.00 sec - CPU time for vvvv [7:14] 0.01 sec, wall time 0.00 sec - CPU time for vvvv [14:21] 0.02 sec, wall time 0.00 sec - CPU time for vvvv [21:25] 0.01 sec, wall time 0.00 sec - CPU time for vvvv 0.06 sec, wall time 0.01 sec -max_memory 3845 MB, nocc,nvir = 4,25 blksize = 25 - CPU time for vvvv [0:7] 0.02 sec, wall time 0.00 sec - CPU time for vvvv [7:14] 0.02 sec, wall time 0.00 sec - CPU time for vvvv [14:21] 0.03 sec, wall time 0.00 sec - CPU time for vvvv [21:25] 0.00 sec, wall time 0.00 sec - CPU time for vvvv 0.09 sec, wall time 0.01 sec -max_memory 3845 MB, nocc,nvir = 4,25 blksize = 25 -davidson 4 15 |r|= 0.00156 e= [-0.11419837 0.17314198 0.17314206] max|de|= -2.56e-05 lindep= 0.96 - CPU time for vvvv [0:7] 0.20 sec, wall time 0.02 sec - CPU time for vvvv [7:14] 0.52 sec, wall time 0.04 sec - CPU time for vvvv [14:21] 0.61 sec, wall time 0.06 sec - CPU time for vvvv [21:25] 0.08 sec, wall time 0.01 sec - CPU time for vvvv 1.41 sec, wall time 0.12 sec -max_memory 3845 MB, nocc,nvir = 4,25 blksize = 25 - CPU time for vvvv [0:7] 0.02 sec, wall time 0.00 sec - CPU time for vvvv [7:14] 0.00 sec, wall time 0.00 sec - CPU time for vvvv [14:21] 0.02 sec, wall time 0.00 sec - CPU time for vvvv [21:25] 0.00 sec, wall time 0.00 sec - CPU time for vvvv 0.05 sec, wall time 0.00 sec -max_memory 3845 MB, nocc,nvir = 4,25 blksize = 25 - CPU time for vvvv [0:7] 0.02 sec, wall time 0.00 sec - CPU time for vvvv [7:14] 0.01 sec, wall time 0.00 sec - CPU time for vvvv [14:21] 0.02 sec, wall time 0.00 sec - CPU time for vvvv [21:25] 0.01 sec, wall time 0.00 sec - CPU time for vvvv 0.09 sec, wall time 0.01 sec -max_memory 3845 MB, nocc,nvir = 4,25 blksize = 25 -root 0 converged |r|= 0.000201 e= -0.11419885172124196 max|de|= -4.85e-07 -root 1 converged |r|= 0.000383 e= 0.17314072579792275 max|de|= -1.25e-06 -root 2 converged |r|= 0.000396 e= 0.17314073732452573 max|de|= -1.32e-06 -converged 5 18 |r|= 0.000396 e= [-0.11419885 0.17314073 0.17314074] max|de|= -1.32e-06 -RCISD converged -RCISD root 0 E = -26.50490443297867 -RCISD root 1 E = -26.2175648554595 -RCISD root 2 E = -26.2175648439329 +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 128 MB) +E1 = -49.05748732264664 Ecoul = 15.216273680963283 +Init t2, MP2 energy = -0.113289305445724 + CPU time for init mp2 0.03 sec, wall time 0.00 sec +Init E_corr(CCSD) = -0.113289305448342 + CPU time for vvvv [0:18] 0.18 sec, wall time 0.02 sec + CPU time for vvvv [18:36] 0.41 sec, wall time 0.04 sec + CPU time for vvvv [36:54] 0.32 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.20 sec, wall time 0.02 sec + CPU time for vvvv [0:18] 0.04 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.25 sec, wall time 0.02 sec + CPU time for vvvv [36:54] 0.31 sec, wall time 0.03 sec + CPU time for vvvv [54:69] 0.45 sec, wall time 0.04 sec + CPU time for vvvv [0:18] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.20 sec, wall time 0.02 sec + CPU time for vvvv [36:54] 0.37 sec, wall time 0.03 sec + CPU time for vvvv [54:69] 0.50 sec, wall time 0.05 sec + CPU time for update t1 t2 5.09 sec, wall time 0.54 sec +DIIS for step 0 +cycle = 1 E_corr(CCSD) = -0.12947527490797 dE = -0.0161859695 norm(t1,t2) = 0.0422562 + CPU time for CCSD iter 5.22 sec, wall time 0.56 sec + CPU time for vvvv [0:18] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.22 sec, wall time 0.02 sec + CPU time for vvvv [36:54] 0.36 sec, wall time 0.03 sec + CPU time for vvvv [54:69] 0.28 sec, wall time 0.02 sec + CPU time for vvvv [0:18] 0.06 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.15 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.21 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [0:18] 0.10 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.12 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.18 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.23 sec, wall time 0.02 sec + CPU time for update t1 t2 3.45 sec, wall time 0.37 sec +diis-c [-1.81137432e-04 1.00000000e+00] +DIIS for step 1 +cycle = 2 E_corr(CCSD) = -0.133407943674874 dE = -0.00393266877 norm(t1,t2) = 0.0134587 + CPU time for CCSD iter 3.92 sec, wall time 0.42 sec + CPU time for vvvv [0:18] 0.15 sec, wall time 0.05 sec + CPU time for vvvv [18:36] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.12 sec, wall time 0.01 sec + CPU time for vvvv [54:69] 0.25 sec, wall time 0.02 sec + CPU time for vvvv [0:18] 0.07 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.20 sec, wall time 0.01 sec + CPU time for vvvv [54:69] 0.19 sec, wall time 0.02 sec + CPU time for vvvv [0:18] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.14 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.19 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.22 sec, wall time 0.02 sec + CPU time for update t1 t2 2.98 sec, wall time 0.36 sec +diis-c [-3.15804276e-06 -5.60431119e-01 1.56043112e+00] +DIIS for step 2 +cycle = 3 E_corr(CCSD) = -0.135164615815014 dE = -0.00175667214 norm(t1,t2) = 0.00511034 + CPU time for CCSD iter 2.99 sec, wall time 0.36 sec + CPU time for vvvv [0:18] 0.03 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.12 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.20 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.15 sec, wall time 0.01 sec + CPU time for vvvv [0:18] 0.08 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.19 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.19 sec, wall time 0.02 sec + CPU time for vvvv [0:18] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.22 sec, wall time 0.02 sec + CPU time for vvvv [36:54] 0.38 sec, wall time 0.03 sec + CPU time for vvvv [54:69] 0.15 sec, wall time 0.01 sec + CPU time for update t1 t2 3.14 sec, wall time 0.33 sec +diis-c [-1.46575081e-07 1.65285252e-01 -5.09901476e-01 1.34461622e+00] +DIIS for step 3 +cycle = 4 E_corr(CCSD) = -0.135132717540503 dE = 3.18982745e-05 norm(t1,t2) = 0.000612977 + CPU time for CCSD iter 3.16 sec, wall time 0.34 sec + CPU time for vvvv [0:18] 0.03 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.12 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [54:69] 0.19 sec, wall time 0.01 sec + CPU time for vvvv [0:18] 0.08 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.16 sec, wall time 0.01 sec + CPU time for vvvv [54:69] 0.19 sec, wall time 0.01 sec + CPU time for vvvv [0:18] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [36:54] 0.17 sec, wall time 0.01 sec + CPU time for vvvv [54:69] 0.20 sec, wall time 0.02 sec + CPU time for update t1 t2 3.57 sec, wall time 0.38 sec +diis-c [-1.41657070e-08 2.67648960e-02 -7.42264201e-02 -1.70099565e-02 + 1.06447148e+00] +DIIS for step 4 +cycle = 5 E_corr(CCSD) = -0.135122976621512 dE = 9.74091899e-06 norm(t1,t2) = 0.000147617 + CPU time for CCSD iter 3.74 sec, wall time 0.40 sec + CPU time for vvvv [0:18] 0.04 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.22 sec, wall time 0.02 sec + CPU time for vvvv [36:54] 0.31 sec, wall time 0.03 sec + CPU time for vvvv [54:69] 0.35 sec, wall time 0.03 sec + CPU time for vvvv [0:18] 0.16 sec, wall time 0.02 sec + CPU time for vvvv [18:36] 0.23 sec, wall time 0.02 sec + CPU time for vvvv [36:54] 0.31 sec, wall time 0.03 sec + CPU time for vvvv [54:69] 0.22 sec, wall time 0.02 sec + CPU time for vvvv [0:18] 0.10 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [36:54] 0.38 sec, wall time 0.03 sec + CPU time for vvvv [54:69] 0.41 sec, wall time 0.04 sec + CPU time for update t1 t2 4.64 sec, wall time 0.48 sec +diis-c [-8.00502185e-10 -2.20348765e-02 6.54565148e-02 -9.96719419e-02 + -3.86328416e-01 1.44257872e+00] +DIIS for step 5 +cycle = 6 E_corr(CCSD) = -0.13512385818578 dE = -8.81564268e-07 norm(t1,t2) = 4.96426e-05 + CPU time for CCSD iter 4.68 sec, wall time 0.49 sec + CPU time for vvvv [0:18] 0.04 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.21 sec, wall time 0.02 sec + CPU time for vvvv [36:54] 0.13 sec, wall time 0.01 sec + CPU time for vvvv [54:69] 0.38 sec, wall time 0.04 sec + CPU time for vvvv [0:18] 0.10 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.23 sec, wall time 0.02 sec + CPU time for vvvv [36:54] 0.25 sec, wall time 0.02 sec + CPU time for vvvv [54:69] 0.39 sec, wall time 0.03 sec + CPU time for vvvv [0:18] 0.14 sec, wall time 0.02 sec + CPU time for vvvv [18:36] 0.34 sec, wall time 0.03 sec + CPU time for vvvv [36:54] 0.29 sec, wall time 0.03 sec + CPU time for vvvv [54:69] 0.34 sec, wall time 0.03 sec + CPU time for update t1 t2 5.25 sec, wall time 0.56 sec +diis-c [-6.99096107e-11 5.75185993e-03 -1.74020168e-02 3.56004526e-02 + 6.09093526e-02 -4.35636820e-01 1.35077717e+00] +DIIS for step 6 +cycle = 7 E_corr(CCSD) = -0.135123917440624 dE = -5.9254844e-08 norm(t1,t2) = 1.17307e-05 + CPU time for CCSD iter 5.91 sec, wall time 0.62 sec + CPU time for vvvv [0:18] 0.10 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.24 sec, wall time 0.02 sec + CPU time for vvvv [36:54] 0.37 sec, wall time 0.03 sec + CPU time for vvvv [54:69] 0.46 sec, wall time 0.04 sec + CPU time for vvvv [0:18] 0.12 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.30 sec, wall time 0.03 sec + CPU time for vvvv [36:54] 0.42 sec, wall time 0.04 sec + CPU time for vvvv [54:69] 0.41 sec, wall time 0.03 sec + CPU time for vvvv [0:18] 0.09 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.29 sec, wall time 0.03 sec + CPU time for vvvv [36:54] 0.34 sec, wall time 0.03 sec + CPU time for vvvv [54:69] 0.46 sec, wall time 0.04 sec + CPU time for update t1 t2 5.36 sec, wall time 0.56 sec +diis-c [-4.46773962e-12 1.28150161e+00 -6.90330749e-07 -2.04761360e-03 + 1.02118148e-02 -8.05253264e-03 -2.81612589e-01] +DIIS for step 7 +cycle = 8 E_corr(CCSD) = -0.135123937365318 dE = -1.99246942e-08 norm(t1,t2) = 3.2124e-06 + CPU time for CCSD iter 5.49 sec, wall time 0.57 sec + CPU time for vvvv [0:18] 0.10 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.26 sec, wall time 0.02 sec + CPU time for vvvv [36:54] 0.35 sec, wall time 0.03 sec + CPU time for vvvv [54:69] 0.36 sec, wall time 0.03 sec + CPU time for vvvv [0:18] 0.11 sec, wall time 0.01 sec + CPU time for vvvv [18:36] 0.29 sec, wall time 0.02 sec + CPU time for vvvv [36:54] 0.48 sec, wall time 0.05 sec + CPU time for vvvv [54:69] 0.78 sec, wall time 0.07 sec + CPU time for vvvv [0:18] 0.14 sec, wall time 0.02 sec + CPU time for vvvv [18:36] 0.44 sec, wall time 0.04 sec + CPU time for vvvv [36:54] 0.59 sec, wall time 0.06 sec + CPU time for vvvv [54:69] 0.68 sec, wall time 0.07 sec + CPU time for update t1 t2 6.69 sec, wall time 0.71 sec +diis-c [-4.05971044e-13 -1.22126891e-01 1.14443204e+00 -1.29524561e-04 + 3.06796226e-04 8.26862318e-03 -3.07510421e-02] +DIIS for step 8 +cycle = 9 E_corr(CCSD) = -0.135123954314778 dE = -1.69494593e-08 norm(t1,t2) = 8.01163e-07 + CPU time for CCSD iter 7.02 sec, wall time 0.74 sec + CPU time for CCSD 42.13 sec, wall time 4.51 sec +UCCSD converged +E(UCCSD) = -26.53581660497205 E_corr = -0.1351239543147776 + CPU time for transpose 0:69 0.10 sec, wall time 0.04 sec + CPU time for transpose 0:69 0.07 sec, wall time 0.03 sec + CPU time for transpose 0:69 0.08 sec, wall time 0.04 sec + CPU time for transpose 0:69 0.08 sec, wall time 0.04 sec + CPU time for UCCSD(T) sort_eri 0.34 sec, wall time 0.16 sec +max_memory 3649 MB (350 MB in use) + CPU time for contract 0:69,0:69 5.50 sec, wall time 0.46 sec + CPU time for contract_aaa 5.50 sec, wall time 0.47 sec +max_memory 3649 MB (350 MB in use) + CPU time for contract 0:69,0:69 5.35 sec, wall time 0.46 sec + CPU time for contract_bbb 5.35 sec, wall time 0.46 sec + CPU time for contract 0:69,0:69 15.83 sec, wall time 1.33 sec + CPU time for contract_baa 15.84 sec, wall time 1.34 sec + CPU time for contract 0:69,0:69 15.88 sec, wall time 1.34 sec + CPU time for contract_abb 15.88 sec, wall time 1.35 sec + CPU time for UCCSD(T) 42.91 sec, wall time 3.76 sec +UCCSD(T) correction = -0.00250238701957412 +Neutral molcule UCCSD(T) energy (hartrees): -26.538318991991627