From c0476c8a79a058949a0f44103d7e9ce9760859a3 Mon Sep 17 00:00:00 2001 From: hebrewsnabla Date: Mon, 28 Jun 2021 21:21:50 +0800 Subject: [PATCH] update examples --- CHANGELOG | 4 + autocas.py | 2 + examples/33-N2-CASSCF.out | 466 +++++++++-------------- examples/34-N2-rhf2casscf.out | 679 ++++++++++------------------------ 4 files changed, 377 insertions(+), 774 deletions(-) diff --git a/CHANGELOG b/CHANGELOG index bf89565..ceae1bf 100644 --- a/CHANGELOG +++ b/CHANGELOG @@ -1,3 +1,7 @@ + +version 0.1.1 (Jun 27, 2021) +-------------------------- +* dump active orbital composition version 0.1 (Jun 27, 2021) -------------------------- * UHF -> UNO -> CASSCF diff --git a/autocas.py b/autocas.py index 22c6551..cc074e9 100644 --- a/autocas.py +++ b/autocas.py @@ -36,6 +36,8 @@ def get_uno(mf, st='st2'): print('nacto, nacta, nactb: %d %d %d' % (nacto, nacta, nactb)) mf = mf.to_rhf() mf.mo_coeff = unos + print('UNO in active space') + dump_mat.dump_mo(mol, unos[:,ndb:ndb+nacto], ncol=10) return mf, unos, noon, nacto, (nacta, nactb), ndb, nex def check_uno(noon, thresh=1.98): diff --git a/examples/33-N2-CASSCF.out b/examples/33-N2-CASSCF.out index 5433d70..ec2ba27 100644 --- a/examples/33-N2-CASSCF.out +++ b/examples/33-N2-CASSCF.out @@ -22,13 +22,13 @@ System: uname_result(system='Linux', node='xn01', release='3.10.0-1127.el7.x86_6 Python 3.7.4 (default, Aug 13 2019, 20:35:49) [GCC 7.3.0] numpy 1.17.2 scipy 1.4.1 -Date: Thu Jun 10 19:57:06 2021 +Date: Mon Jun 28 21:18:10 2021 PySCF version 1.7.6a1 PySCF path /share/home/srwang/pyscf/pyscf GIT HEAD ref: refs/heads/master GIT master branch 80f71dfe77ac5f9caae26788acf76446987635bd -[CONFIG] conf_file None +[CONFIG] conf_file /share/home/srwang/.pyscf_conf.py [INPUT] verbose = 4 [INPUT] num. atoms = 2 [INPUT] num. electrons = 14 @@ -45,7 +45,7 @@ number of NR pGTOs = 52 number of NR cGTOs = 28 basis = cc-pvdz ecp = {} -CPU time: 0.46 +CPU time: 0.44 **** generating fragment guess **** fragments: [('N', [0.0, 0.0, 0.0])] [('N', [0.0, 0.0, 1.9])] converged SCF energy = -54.3911145621998 = 3.7540306 2S+1 = 4.0020148 @@ -68,74 +68,83 @@ SCF conv_tol_grad = None SCF max_cycles = 50 direct_scf = True direct_scf_tol = 1e-13 -chkfile to save SCF result = /share/home/srwang/pyAutoMR/examples/tmp96621ti7 -max_memory 4000 MB (current use 89 MB) +chkfile to save SCF result = /share/home/srwang/pyAutoMR/examples/tmptkhnrxt2 +max_memory 4000 MB (current use 95 MB) number electrons alpha = 7 beta = 7 Set gradient conv threshold to 3.16228e-05 init E= -108.900143275272 - alpha nocc = 7 HOMO = -0.476464499402219 LUMO = 0.166732176142521 - beta nocc = 7 HOMO = -0.476464499402217 LUMO = 0.166732176142526 + alpha nocc = 7 HOMO = -0.476464499402218 LUMO = 0.166732176142524 + beta nocc = 7 HOMO = -0.476464499402213 LUMO = 0.166732176142524 cycle= 1 E= -108.762288631731 delta_E= 0.138 |g|= 0.0527 |ddm|= 0.373 - alpha nocc = 7 HOMO = -0.530330642057189 LUMO = 0.162348570448282 - beta nocc = 7 HOMO = -0.530330642057184 LUMO = 0.162348570448284 + alpha nocc = 7 HOMO = -0.530330642057187 LUMO = 0.162348570448284 + beta nocc = 7 HOMO = -0.530330642057184 LUMO = 0.162348570448286 cycle= 2 E= -108.765642733546 delta_E= -0.00335 |g|= 0.0253 |ddm|= 0.0587 - alpha nocc = 7 HOMO = -0.529049671912857 LUMO = 0.159261512802593 - beta nocc = 7 HOMO = -0.529049671912856 LUMO = 0.159261512802599 + alpha nocc = 7 HOMO = -0.52904967191286 LUMO = 0.159261512802591 + beta nocc = 7 HOMO = -0.529049671912859 LUMO = 0.159261512802594 cycle= 3 E= -108.767085606679 delta_E= -0.00144 |g|= 0.0126 |ddm|= 0.0548 - alpha nocc = 7 HOMO = -0.528710372834686 LUMO = 0.156378931797922 - beta nocc = 7 HOMO = -0.52871037283469 LUMO = 0.156378931797923 + alpha nocc = 7 HOMO = -0.528710372834677 LUMO = 0.156378931797926 + beta nocc = 7 HOMO = -0.528710372834678 LUMO = 0.156378931797935 cycle= 4 E= -108.767469881852 delta_E= -0.000384 |g|= 0.00324 |ddm|= 0.0393 - alpha nocc = 7 HOMO = -0.52732135312872 LUMO = 0.15690565068073 - beta nocc = 7 HOMO = -0.527321353128719 LUMO = 0.156905650680732 + alpha nocc = 7 HOMO = -0.527321353128726 LUMO = 0.156905650680729 + beta nocc = 7 HOMO = -0.527321353128723 LUMO = 0.156905650680726 cycle= 5 E= -108.767488344339 delta_E= -1.85e-05 |g|= 0.000626 |ddm|= 0.0078 - alpha nocc = 7 HOMO = -0.527670443529377 LUMO = 0.156831110667573 - beta nocc = 7 HOMO = -0.527670443529382 LUMO = 0.156831110667579 + alpha nocc = 7 HOMO = -0.527670443529372 LUMO = 0.156831110667578 + beta nocc = 7 HOMO = -0.527670443529376 LUMO = 0.156831110667583 cycle= 6 E= -108.767488867958 delta_E= -5.24e-07 |g|= 0.000143 |ddm|= 0.00108 - alpha nocc = 7 HOMO = -0.527603375860148 LUMO = 0.156896336092542 - beta nocc = 7 HOMO = -0.527603375860146 LUMO = 0.156896336092539 + alpha nocc = 7 HOMO = -0.527603375860147 LUMO = 0.156896336092539 + beta nocc = 7 HOMO = -0.527603375860145 LUMO = 0.156896336092542 cycle= 7 E= -108.767488893983 delta_E= -2.6e-08 |g|= 4.93e-05 |ddm|= 0.000239 - alpha nocc = 7 HOMO = -0.527650705153177 LUMO = 0.156872500788265 - beta nocc = 7 HOMO = -0.527650705153179 LUMO = 0.156872500788273 + alpha nocc = 7 HOMO = -0.527650705153183 LUMO = 0.156872500788264 + beta nocc = 7 HOMO = -0.527650705153183 LUMO = 0.156872500788265 cycle= 8 E= -108.767488898007 delta_E= -4.02e-09 |g|= 1.06e-05 |ddm|= 9.2e-05 - alpha nocc = 7 HOMO = -0.527658756971655 LUMO = 0.156874706934989 - beta nocc = 7 HOMO = -0.527658756971653 LUMO = 0.15687470693499 + alpha nocc = 7 HOMO = -0.527658756971648 LUMO = 0.156874706934984 + beta nocc = 7 HOMO = -0.52765875697165 LUMO = 0.156874706934989 cycle= 9 E= -108.76748889822 delta_E= -2.13e-10 |g|= 1.78e-06 |ddm|= 2.85e-05 - alpha nocc = 7 HOMO = -0.527658437248203 LUMO = 0.156874663133345 - beta nocc = 7 HOMO = -0.527658437248204 LUMO = 0.156874663133349 -Extra cycle E= -108.767488898223 delta_E= -2.47e-12 |g|= 6.81e-07 |ddm|= 2.47e-06 + alpha nocc = 7 HOMO = -0.527658437248201 LUMO = 0.156874663133344 + beta nocc = 7 HOMO = -0.5276584372482 LUMO = 0.156874663133347 +Extra cycle E= -108.767488898223 delta_E= -2.46e-12 |g|= 6.81e-07 |ddm|= 2.47e-06 converged SCF energy = -108.767488898223 = 2.6423741 2S+1 = 3.4013963 -time for guess: 0.181 +time for guess: 0.180 **** checking UHF/UKS internal stability ... tol 0.0001 toloose 0.01 max_cycle 50 max_space 12 max_memory 2000 incore True -davidson 0 1 |r|= 2.36 e= [2.24876788] max|de|= 2.25 lindep= 0.688 -davidson 1 2 |r|= 1.21 e= [1.33485272] max|de|= -0.914 lindep= 0.864 -davidson 2 3 |r|= 0.35 e= [0.73777471] max|de|= -0.597 lindep= 0.989 -davidson 3 4 |r|= 0.295 e= [0.59748711] max|de|= -0.14 lindep= 0.955 -davidson 4 5 |r|= 0.122 e= [0.55064554] max|de|= -0.0468 lindep= 0.991 -davidson 5 6 |r|= 0.0478 e= [0.54422507] max|de|= -0.00642 lindep= 0.947 -davidson 6 7 |r|= 0.0324 e= [0.54264341] max|de|= -0.00158 lindep= 0.918 -davidson 7 8 |r|= 0.0237 e= [0.54170526] max|de|= -0.000938 lindep= 0.946 -davidson 8 9 |r|= 0.0512 e= [0.54048177] max|de|= -0.00122 lindep= 0.946 -davidson 9 10 |r|= 0.0414 e= [0.53833018] max|de|= -0.00215 lindep= 0.952 -davidson 10 11 |r|= 0.0375 e= [0.5368204] max|de|= -0.00151 lindep= 0.959 -davidson 11 12 |r|= 0.0478 e= [0.53562445] max|de|= -0.0012 lindep= 0.895 -davidson 12 1 |r|= 0.0478 e= [0.53562445] max|de|= 3.33e-16 lindep= 0.998 -davidson 13 2 |r|= 0.0266 e= [0.5350219] max|de|= -0.000603 lindep= 0.862 -davidson 14 3 |r|= 0.0201 e= [0.53452639] max|de|= -0.000496 lindep= 0.97 -davidson 15 4 |r|= 0.0198 e= [0.53415911] max|de|= -0.000367 lindep= 0.893 -davidson 16 5 |r|= 0.0127 e= [0.53397275] max|de|= -0.000186 lindep= 0.943 -root 0 converged |r|= 0.00952 e= 0.5338732738002672 max|de|= -9.95e-05 -converged 17 6 |r|= 0.00952 e= [0.53387327] max|de|= -9.95e-05 +davidson 0 1 |r|= 2.37 e= [2.267249] max|de|= 2.27 lindep= 0.686 +davidson 1 2 |r|= 1.24 e= [1.362578] max|de|= -0.905 lindep= 0.917 +davidson 2 3 |r|= 0.36 e= [0.74681] max|de|= -0.616 lindep= 0.997 +davidson 3 4 |r|= 0.315 e= [0.598133] max|de|= -0.149 lindep= 0.934 +davidson 4 5 |r|= 0.114 e= [0.540249] max|de|= -0.0579 lindep= 0.964 +davidson 5 6 |r|= 0.0321 e= [0.535936] max|de|= -0.00431 lindep= 0.979 +davidson 6 7 |r|= 0.0206 e= [0.535222] max|de|= -0.000714 lindep= 0.943 +davidson 7 8 |r|= 0.0106 e= [0.534939] max|de|= -0.000283 lindep= 0.962 +davidson 8 9 |r|= 0.0294 e= [0.5347] max|de|= -0.00024 lindep= 0.927 +davidson 9 10 |r|= 0.0226 e= [0.534032] max|de|= -0.000668 lindep= 0.977 +davidson 10 11 |r|= 0.0194 e= [0.533686] max|de|= -0.000346 lindep= 0.898 +davidson 11 12 |r|= 0.0123 e= [0.533535] max|de|= -0.000151 lindep= 0.895 +davidson 12 1 |r|= 0.0123 e= [0.533535] max|de|= 4.44e-16 lindep= 1 +davidson 13 2 |r|= 0.0103 e= [0.533482] max|de|= -5.23e-05 lindep= 0.883 +root 0 converged |r|= 0.00643 e= 0.5334287785731947 max|de|= -5.36e-05 +converged 14 3 |r|= 0.00643 e= [0.533429] max|de|= -5.36e-05 UHF/UKS wavefunction is stable in the internal stability analysis - -Warning in subroutine uno: ON_thres deviates from ON_criteria. -You better know what you are doing. - -The orthonormality of Alpha MO after PAO construction: -maxv= 0.0000000000 -abs_mean= 0.0000000000 +UNO ON: [ 2. 2. 1.999103 1.997838 1.550306 1.174501 1.174501 0.825499 0.825499 0.449694 0.002162 0.000897 0. 0. 0. + 0. 0. 0. 0. 0. -0. -0. -0. -0. -0. -0. -0. -0. ] +nacto, nacta, nactb: 6 3 3 Converting to RHF +UNO in active space + #0 #1 #2 #3 #4 #5 + 0 N 3s 0.184 + 0 N 2px 0.154 -0.432 -0.487 -0.139 + 0 N 2py 0.432 0.154 -0.139 0.487 + 0 N 2pz -0.442 0.565 + 0 N 3px 0.106 -0.295 -0.323 + 0 N 3py 0.295 0.106 0.323 + 0 N 3pz -0.295 0.390 + 1 N 3s -0.184 + 1 N 2px 0.154 -0.432 0.487 0.139 + 1 N 2py 0.432 0.154 0.139 -0.487 + 1 N 2pz 0.442 0.565 + 1 N 3px 0.106 -0.295 0.323 + 1 N 3py 0.295 0.106 -0.323 + 1 N 3pz 0.295 0.390 ******** ******** CAS (3e+3e, 6o), ncore = 4, nvir = 18 @@ -160,8 +169,8 @@ natorb = True canonicalization = True sorting_mo_energy = False ao2mo_level = 2 -chkfile = /share/home/srwang/pyAutoMR/examples/tmp96621ti7 -max_memory 1000 MB (current use 91 MB) +chkfile = /share/home/srwang/pyAutoMR/examples/tmptkhnrxt2 +max_memory 1000 MB (current use 97 MB) internal_rotation = False ******** ******** max. cycles = 100 @@ -174,268 +183,127 @@ max_memory 1000 MB nroots = 1 pspace_size = 400 spin = 0 -Start 1-step CASSCF -Start CASCI - CPU time for integral transformation to CAS space 0.00 sec, wall time 0.00 sec -core energy = -99.1673434274728 - CPU time for effective h1e in CAS space 0.00 sec, wall time 0.00 sec - CPU time for FCI solver 0.30 sec, wall time 0.08 sec -CAS space CI energy = -9.63212763146059 -CASCI E = -108.799471058933 S^2 = 0.0000000 +CASCI E = -108.799475961089 S^2 = 0.0000000 Set conv_tol_grad to 0.000316228 - CPU time for Initializing 1-step CASSCF 0.38 sec, wall time 0.09 sec - CPU time for CAS DM 0.00 sec, wall time 0.00 sec - |g|=0.0412 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 1(3) |g[o]|=0.0119 |dxi|=0.0328 max(|x|)=0.0265 |dr|=0.0328 eig=-0.00119 seig=0.00111 - CPU time for aug_hess in 1 inner iters 0.03 sec, wall time 0.01 sec - CPU time for orbital rotation 0.06 sec, wall time 0.02 sec - CPU time for update CAS DM 0.04 sec, wall time 0.01 sec -micro 1 |u-1|=0.0463 |g[o]|=0.0412 |g[c]|=0.006 |ddm|=0.0278 - CPU time for micro iter 1 0.00 sec, wall time 0.00 sec - |g|=0.0141 (keyframe), |g-correction|=0.00303 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 2(4) |g[o]|=0.00315 |dxi|=0.019 max(|x|)=0.0154 |dr|=0.019 eig=-0.000141 seig=0.00102 - CPU time for aug_hess in 2 inner iters 0.01 sec, wall time 0.00 sec - CPU time for orbital rotation 0.04 sec, wall time 0.01 sec - CPU time for update CAS DM 0.04 sec, wall time 0.01 sec -micro 2 |u-1|=0.0721 |g[o]|=0.0141 |g[c]|=0.00396 |ddm|=0.0404 - CPU time for micro iter 2 0.00 sec, wall time 0.00 sec - |g|=0.0037 (keyframe), |g-correction|=0.00154 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 3(5) |g[o]|=0.00178 |dxi|=0.00296 max(|x|)=0.00156 |dr|=0.00296 eig=-6.84e-06 seig=0.000977 - imic 4(6) |g[o]|=0.000504 |dxi|=0.00111 max(|x|)=0.000546 |dr|=0.00353 eig=-1.37e-06 seig=0.000851 - CPU time for aug_hess in 4 inner iters 0.02 sec, wall time 0.00 sec - CPU time for orbital rotation 0.05 sec, wall time 0.01 sec - CPU time for update CAS DM 0.04 sec, wall time 0.01 sec -micro 3 |u-1|=0.0755 |g[o]|=0.0037 |g[c]|=0.00193 |ddm|=0.0461 - CPU time for micro iter 3 0.00 sec, wall time 0.00 sec - |g|=0.000729 (keyframe), |g-correction|=0.000533 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 5(7) |g[o]|=0.000527 |dxi|=0.000396 max(|x|)=0.000162 |dr|=0.000396 eig=-2e-07 seig=0.000847 - imic 6(8) |g[o]|=9.3e-05 |dxi|=0.000187 max(|x|)=6.37e-05 |dr|=0.000463 eig=-5.29e-08 seig=0.000846 - CPU time for aug_hess in 6 inner iters 0.02 sec, wall time 0.01 sec - CPU time for orbital rotation 0.05 sec, wall time 0.01 sec -micro 4 |u-1|=0.0758 |g[o]|=0.000729 -Active space overlap to initial guess, SVD = [0.99994523 0.99994523 0.99993105 0.99993105 0.99954452 0.99929395] -Active space overlap to last step, SVD = [0.99994523 0.99994523 0.99993105 0.99993105 0.99954452 0.99929395] - CPU time for update eri 0.04 sec, wall time 0.01 sec -Start CASCI - CPU time for integral transformation to CAS space 0.00 sec, wall time 0.00 sec -core energy = -99.1323784067595 - CPU time for effective h1e in CAS space 0.00 sec, wall time 0.00 sec -davidson 0 1 |r|= 0.000535 e= [-9.66844554] max|de|= -9.67 lindep= 0.999 -davidson 1 2 |r|= 0.000512 e= [-9.66844591] max|de|= -3.68e-07 lindep= 0.997 -davidson 2 3 |r|= 0.000258 e= [-9.66844605] max|de|= -1.4e-07 lindep= 0.97 -davidson 3 4 |r|= 0.000104 e= [-9.6684461] max|de|= -5.27e-08 lindep= 0.96 -davidson 4 5 |r|= 6.18e-05 e= [-9.66844612] max|de|= -1.18e-08 lindep= 0.929 -root 0 converged |r|= 2.4e-05 e= -9.668446122683687 max|de|= -6.51e-09 -converged 5 6 |r|= 2.4e-05 e= [-9.66844612] max|de|= -6.51e-09 - CPU time for FCI solver 0.41 sec, wall time 0.10 sec -CAS space CI energy = -9.66844612268369 -macro iter 1 (11 JK 4 micro), CASSCF E = -108.800824529443 dE = -0.0013534705 S^2 = 0.0000001 - |grad[o]|=0.0412 |grad[c]|= 0.0019265659839170332 |ddm|=0.0461 - CPU time for CASCI solver 0.44 sec, wall time 0.11 sec - CPU time for macro iter 1 0.80 sec, wall time 0.20 sec - |g|=0.000659 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 1(3) |g[o]|=8.28e-05 |dxi|=0.00042 max(|x|)=0.000184 |dr|=0.00042 eig=-2.43e-07 seig=3.44e-08 - CPU time for aug_hess in 1 inner iters 0.03 sec, wall time 0.01 sec - CPU time for orbital rotation 0.08 sec, wall time 0.02 sec - CPU time for update CAS DM 0.04 sec, wall time 0.01 sec -micro 1 |u-1|=0.000593 |g[o]|=0.000659 |g[c]|=6.32e-05 |ddm|=0.00023 - CPU time for micro iter 1 0.00 sec, wall time 0.00 sec - |g|=8.5e-05 (keyframe), |g-correction|=3.1e-05 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 2(4) |g[o]|=5.74e-05 |dxi|=5.89e-05 max(|x|)=4.49e-05 |dr|=5.89e-05 eig=-1.95e-09 seig=3.44e-08 - imic 3(5) |g[o]|=1.85e-05 |dxi|=3.72e-05 max(|x|)=3.05e-05 |dr|=8.84e-05 eig=-6.34e-10 seig=2.95e-08 - CPU time for orbital rotation 0.05 sec, wall time 0.01 sec - CPU time for update CAS DM 0.04 sec, wall time 0.01 sec -micro 2 |u-1|=0.000643 |g[o]|=8.5e-05 |g[c]|=2.48e-05 |ddm|=0.000282 - CPU time for micro iter 2 0.00 sec, wall time 0.00 sec -Active space overlap to initial guess, SVD = [0.99994283 0.99994283 0.99993248 0.99993248 0.99954884 0.99930068] -Active space overlap to last step, SVD = [0.99999999 0.99999999 0.99999999 0.99999998 0.99999997 0.99999997] - CPU time for update eri 0.04 sec, wall time 0.01 sec -Start CASCI - CPU time for integral transformation to CAS space 0.00 sec, wall time 0.00 sec -core energy = -99.1327565943081 - CPU time for effective h1e in CAS space 0.00 sec, wall time 0.00 sec -davidson 0 1 |r|= 7.82e-06 e= [-9.66806819] max|de|= -9.67 lindep= 1 -Linear dependency in trial subspace. |r| for each state [7.822767492726035e-06] - CPU time for FCI solver 0.30 sec, wall time 0.07 sec -CAS space CI energy = -9.66806818846146 -macro iter 2 (6 JK 2 micro), CASSCF E = -108.80082478277 dE = -2.5332633e-07 S^2 = 0.0000000 - |grad[o]|=0.000659 |grad[c]|= 2.4754237851130597e-05 |ddm|=0.000282 - CPU time for CASCI solver 0.33 sec, wall time 0.08 sec - CPU time for macro iter 2 0.58 sec, wall time 0.15 sec - |g|=1.77e-05 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - CPU time for orbital rotation 0.05 sec, wall time 0.01 sec - CPU time for update CAS DM 0.04 sec, wall time 0.01 sec -micro 1 |u-1|= 0 |g[o]|=1.77e-05 |g[c]|=7.82e-06 |ddm|=1.78e-05 - CPU time for micro iter 1 0.00 sec, wall time 0.00 sec -Active space overlap to initial guess, SVD = [0.99994283 0.99994283 0.99993248 0.99993248 0.99954884 0.99930068] -Active space overlap to last step, SVD = [1. 1. 1. 1. 1. 1.] - CPU time for update eri 0.04 sec, wall time 0.01 sec -Start CASCI - CPU time for integral transformation to CAS space 0.00 sec, wall time 0.00 sec -core energy = -99.1327565943081 - CPU time for effective h1e in CAS space 0.00 sec, wall time 0.00 sec -davidson 0 1 |r|= 6.8e-06 e= [-9.66806819] max|de|= -9.67 lindep= 1 -Linear dependency in trial subspace. |r| for each state [6.7963658553065855e-06] - CPU time for FCI solver 0.30 sec, wall time 0.07 sec -CAS space CI energy = -9.66806818859457 -macro iter 3 (1 JK 1 micro), CASSCF E = -108.800824782903 dE = -1.3311308e-10 S^2 = 0.0000000 - |grad[o]|=1.77e-05 |grad[c]|= 7.822767492578496e-06 |ddm|=1.78e-05 - CPU time for CASCI solver 0.32 sec, wall time 0.08 sec - CPU time for macro iter 3 0.45 sec, wall time 0.11 sec -1-step CASSCF converged in 3 macro (18 JK 7 micro) steps +macro iter 1 (12 JK 4 micro), CASSCF E = -108.80082450819 dE = -0.0013485471 S^2 = 0.0000000 + |grad[o]|=0.0392 |grad[c]|= 0.0016609806671384786 |ddm|=0.0463 +macro iter 2 (6 JK 2 micro), CASSCF E = -108.800824782724 dE = -2.745342e-07 S^2 = 0.0000000 + |grad[o]|=0.000655 |grad[c]|= 1.7902445130129156e-05 |ddm|=0.000253 +macro iter 3 (3 JK 1 micro), CASSCF E = -108.800824783023 dE = -2.9899638e-10 S^2 = 0.0000000 + |grad[o]|=2.93e-05 |grad[c]|= 6.983843124417784e-06 |ddm|=1.73e-05 +1-step CASSCF converged in 3 macro (21 JK 7 micro) steps CASSCF canonicalization -where_natorb [0, 2, 1, 4, 3, 5] -Natural occ [1.73301248 1.3915201 1.3915201 0.60847338 0.60847338 0.26700057] -Natural orbital (expansion on meta-Lowdin AOs) in CAS space +Natural occ [1.733008 1.391516 1.391515 0.608478 0.608478 0.267005] +Natural orbital (expansion on AOs) in CAS space #1 #2 #3 #4 #5 - 0 N 1s -0.00133 -0.00000 0.00000 0.00000 -0.00000 - 0 N 2s -0.01192 -0.00000 -0.00000 -0.00000 -0.00000 - 0 N 3s 0.01739 -0.00000 0.00000 0.00000 0.00000 - 0 N 2px -0.00000 -0.65584 0.26219 0.31705 -0.63198 - 0 N 2py -0.00000 0.26219 0.65584 0.63198 0.31705 - 0 N 2pz -0.70628 0.00000 -0.00000 -0.00000 0.00000 - 0 N 3px -0.00000 -0.02868 0.01147 0.00307 -0.00612 - 0 N 3py -0.00000 0.01147 0.02868 0.00612 0.00307 - 0 N 3pz -0.01652 0.00000 0.00000 0.00000 -0.00000 - 0 N 3dxy 0.00000 0.00000 0.00000 0.00000 0.00000 - 0 N 3dyz -0.00000 0.00492 0.01231 0.00462 0.00232 - 0 N 3dz^2 -0.02129 0.00000 0.00000 0.00000 0.00000 - 0 N 3dxz -0.00000 -0.01231 0.00492 0.00232 -0.00462 - 0 N 3dx2-y2 0.00000 -0.00000 0.00000 0.00000 -0.00000 - 1 N 1s -0.00133 0.00000 0.00000 -0.00000 -0.00000 - 1 N 2s -0.01192 0.00000 0.00000 0.00000 0.00000 - 1 N 3s 0.01739 -0.00000 -0.00000 -0.00000 -0.00000 - 1 N 2px -0.00000 -0.65584 0.26219 -0.31705 0.63198 - 1 N 2py -0.00000 0.26219 0.65584 -0.63198 -0.31705 - 1 N 2pz 0.70628 0.00000 -0.00000 -0.00000 0.00000 - 1 N 3px -0.00000 -0.02868 0.01147 -0.00307 0.00612 - 1 N 3py 0.00000 0.01147 0.02868 -0.00612 -0.00307 - 1 N 3pz 0.01652 0.00000 0.00000 0.00000 0.00000 - 1 N 3dxy 0.00000 -0.00000 0.00000 0.00000 0.00000 - 1 N 3dyz -0.00000 -0.00492 -0.01231 0.00462 0.00232 - 1 N 3dz^2 -0.02129 0.00000 -0.00000 -0.00000 -0.00000 - 1 N 3dxz 0.00000 0.01231 -0.00492 0.00232 -0.00462 - 1 N 3dx2-y2 -0.00000 -0.00000 0.00000 0.00000 0.00000 + 0 N 1s -0.00069 0.00000 -0.00000 0.00000 -0.00000 + 0 N 2s -0.00511 0.00000 0.00000 0.00000 -0.00000 + 0 N 3s 0.05372 0.00000 -0.00000 -0.00000 0.00000 + 0 N 2px 0.00000 -0.45109 -0.00541 -0.00616 -0.51450 + 0 N 2py 0.00000 -0.00541 0.45109 0.51450 -0.00616 + 0 N 2pz -0.43997 -0.00000 0.00000 0.00000 -0.00000 + 0 N 3px 0.00000 -0.32055 -0.00384 -0.00389 -0.32548 + 0 N 3py 0.00000 -0.00384 0.32055 0.32548 -0.00389 + 0 N 3pz -0.29468 -0.00000 0.00000 -0.00000 0.00000 + 0 N 3dxy 0.00000 0.00000 -0.00000 0.00000 0.00000 + 0 N 3dyz -0.00000 -0.00014 0.01193 0.00571 -0.00007 + 0 N 3dz^2 -0.02028 -0.00000 -0.00000 -0.00000 0.00000 + 0 N 3dxz -0.00000 -0.01193 -0.00014 -0.00007 -0.00571 + 0 N 3dx2-y2 0.00000 -0.00000 -0.00000 0.00000 0.00000 + 1 N 1s -0.00069 0.00000 -0.00000 -0.00000 0.00000 + 1 N 2s -0.00511 -0.00000 -0.00000 -0.00000 0.00000 + 1 N 3s 0.05372 -0.00000 0.00000 0.00000 -0.00000 + 1 N 2px 0.00000 -0.45109 -0.00541 0.00616 0.51450 + 1 N 2py 0.00000 -0.00541 0.45109 -0.51450 0.00616 + 1 N 2pz 0.43997 0.00000 -0.00000 0.00000 -0.00000 + 1 N 3px 0.00000 -0.32055 -0.00384 0.00389 0.32548 + 1 N 3py 0.00000 -0.00384 0.32055 -0.32548 0.00389 + 1 N 3pz 0.29468 0.00000 -0.00000 -0.00000 0.00000 + 1 N 3dxy -0.00000 -0.00000 0.00000 -0.00000 0.00000 + 1 N 3dyz -0.00000 0.00014 -0.01193 0.00571 -0.00007 + 1 N 3dz^2 -0.02028 -0.00000 0.00000 0.00000 -0.00000 + 1 N 3dxz 0.00000 0.01193 0.00014 -0.00007 -0.00571 + 1 N 3dx2-y2 0.00000 -0.00000 -0.00000 0.00000 0.00000 #6 - 0 N 1s 0.00005 - 0 N 2s -0.14317 - 0 N 3s -0.01456 + 0 N 1s 0.00449 + 0 N 2s 0.09823 + 0 N 3s 0.17697 0 N 2px -0.00000 0 N 2py -0.00000 - 0 N 2pz -0.69230 + 0 N 2pz 0.57925 0 N 3px -0.00000 - 0 N 3py -0.00000 - 0 N 3pz 0.00216 + 0 N 3py 0.00000 + 0 N 3pz 0.35815 0 N 3dxy -0.00000 - 0 N 3dyz -0.00000 - 0 N 3dz^2 -0.00155 - 0 N 3dxz -0.00000 + 0 N 3dyz 0.00000 + 0 N 3dz^2 0.00398 + 0 N 3dxz 0.00000 0 N 3dx2-y2 0.00000 - 1 N 1s -0.00005 - 1 N 2s 0.14317 - 1 N 3s 0.01456 + 1 N 1s -0.00449 + 1 N 2s -0.09823 + 1 N 3s -0.17697 1 N 2px 0.00000 - 1 N 2py -0.00000 - 1 N 2pz -0.69230 - 1 N 3px -0.00000 + 1 N 2py 0.00000 + 1 N 2pz 0.57925 + 1 N 3px 0.00000 1 N 3py 0.00000 - 1 N 3pz 0.00216 - 1 N 3dxy -0.00000 + 1 N 3pz 0.35815 + 1 N 3dxy 0.00000 1 N 3dyz -0.00000 - 1 N 3dz^2 0.00155 - 1 N 3dxz 0.00000 + 1 N 3dz^2 -0.00398 + 1 N 3dxz -0.00000 1 N 3dx2-y2 -0.00000 - 5 5 0.99930068 - 6 7 0.99934670 - 7 6 0.99934670 - 8 9 0.99283691 - 9 8 0.99283691 - 10 10 0.99954884 -i = 1 = -15.66557630 -i = 2 = -15.66543206 -i = 3 = -1.02333288 -i = 4 = -0.90054346 -i = 5 = -0.42263824 -i = 6 = -0.28754067 -i = 7 = -0.28754067 -i = 8 = -0.09105830 -i = 9 = -0.09105830 -i = 10 = 0.10837189 -i = 11 = 0.90975192 -i = 12 = 0.91615850 -i = 13 = 0.91615850 -i = 14 = 0.99850014 -i = 15 = 1.01424655 -i = 16 = 1.01424655 -i = 17 = 1.14786873 -i = 18 = 1.36507303 -i = 19 = 1.83016415 -i = 20 = 1.89703467 -i = 21 = 1.89703467 -i = 22 = 2.01377352 -i = 23 = 2.01377352 -i = 24 = 2.05929440 -i = 25 = 2.05929440 -i = 26 = 2.23527112 -i = 27 = 2.23527112 -i = 28 = 2.80122048 - CPU time for 1-step CASSCF 2.33 sec, wall time 0.58 sec -CASSCF energy = -108.800824782903 -CASCI E = -108.800824782903 E(CI) = -9.66806818859457 S^2 = 0.0000000 + 5 5 0.99930106 + 6 7 0.93741879 + 7 6 0.93741877 + 8 9 0.96479773 + 9 8 0.96479773 + 10 10 0.99954899 +CASSCF energy = -108.800824783023 +CASCI E = -108.800824783023 E(CI) = -9.66805646781476 S^2 = 0.0000000 +Natrual Orbs + #0 #1 #2 #3 #4 #5 + 0 N 3s 0.184 + 0 N 2px 0.154 -0.432 -0.487 -0.139 + 0 N 2py 0.432 0.154 -0.139 0.487 + 0 N 2pz -0.442 0.565 + 0 N 3px 0.106 -0.295 -0.323 + 0 N 3py 0.295 0.106 0.323 + 0 N 3pz -0.295 0.390 + 1 N 3s -0.184 + 1 N 2px 0.154 -0.432 0.487 0.139 + 1 N 2py 0.432 0.154 0.139 -0.487 + 1 N 2pz 0.442 0.565 + 1 N 3px 0.106 -0.295 0.323 + 1 N 3py 0.295 0.106 -0.323 + 1 N 3pz 0.295 0.390 +***** CI components ****** c**2 Gaussian-type vector - 0.406424 111000 - 0.115714 110100 - 0.115714 101010 + 0.406420 111000 + 0.117313 110100 + 0.117313 101010 0.047997 100110 - 0.039481 1baab0 - 0.039481 1abba0 + 0.040420 1abba0 + 0.040420 1baab0 0.025726 011001 - 0.015455 1abab0 - 0.015455 1baba0 - 0.013916 010101 - 0.013916 001011 + 0.016042 1baba0 + 0.016042 1abab0 + 0.014109 010101 + 0.014109 001011 0.011759 000111 - 0.010275 ba10ab - 0.010275 ab10ba - 0.010275 a1bb0a - 0.010275 b1aa0b - 0.007159 b1ab0a - 0.007159 ab10ab - 0.007159 a1ba0b - 0.007159 ba10ba - 0.005540 1aabb0 - 0.005540 1bbaa0 - 0.004704 ab01ba - 0.004704 ba01ab - 0.004704 b0aa1b - 0.004704 a0bb1a - 0.004649 0baab1 - 0.004649 0abba1 - 0.003549 a0ba1b - 0.003549 ab01ab - 0.003549 ba01ba - 0.003549 b0ab1a - 0.001961 0baba1 - 0.001961 0abab1 + 0.010350 ba10ab + 0.010350 ab10ba + 0.010350 b1aa0b + 0.010350 a1bb0a c**2 ORCA-type vector - 0.406424 222000 - 0.120950 211110 - 0.115714 220200 - 0.115714 202020 + 0.406420 222000 + 0.117313 220200 + 0.117313 202020 + 0.112923 211110 0.047997 200220 - 0.034869 121101 - 0.034869 112011 0.025726 022002 - 0.016506 110211 - 0.016506 101121 - 0.013916 020202 - 0.013916 002022 - 0.013220 011112 + 0.020700 112011 + 0.020700 121101 + 0.014109 020202 + 0.014109 002022 0.011759 000222 diff --git a/examples/34-N2-rhf2casscf.out b/examples/34-N2-rhf2casscf.out index 4fb180b..910139a 100644 --- a/examples/34-N2-rhf2casscf.out +++ b/examples/34-N2-rhf2casscf.out @@ -22,13 +22,13 @@ System: uname_result(system='Linux', node='xn01', release='3.10.0-1127.el7.x86_6 Python 3.7.4 (default, Aug 13 2019, 20:35:49) [GCC 7.3.0] numpy 1.17.2 scipy 1.4.1 -Date: Sun Jun 27 00:52:07 2021 +Date: Mon Jun 28 21:19:23 2021 PySCF version 1.7.6a1 PySCF path /share/home/srwang/pyscf/pyscf GIT HEAD ref: refs/heads/master GIT master branch 80f71dfe77ac5f9caae26788acf76446987635bd -[CONFIG] conf_file None +[CONFIG] conf_file /share/home/srwang/.pyscf_conf.py [INPUT] verbose = 4 [INPUT] num. atoms = 2 [INPUT] num. electrons = 14 @@ -61,92 +61,36 @@ SCF conv_tol_grad = None SCF max_cycles = 50 direct_scf = True direct_scf_tol = 1e-13 -chkfile to save SCF result = /share/home/srwang/pyAutoMR/examples/tmpclf9et_7 -max_memory 4000 MB (current use 75 MB) +chkfile to save SCF result = /share/home/srwang/pyAutoMR/examples/tmpo1pespn0 +max_memory 4000 MB (current use 77 MB) number electrons alpha = 7 beta = 7 Set gradient conv threshold to 3.16228e-05 init E= -109.61478689215 alpha nocc = 7 HOMO = -0.336428140621994 LUMO = 0.17467334374441 - beta nocc = 7 HOMO = -0.336714739018985 LUMO = 0.172494301161525 -cycle= 1 E= -108.904880014796 delta_E= 0.71 |g|= 0.233 |ddm|= 1.29 - alpha nocc = 7 HOMO = -0.669230029626958 LUMO = 0.189494156022768 - beta nocc = 7 HOMO = -0.667681006521138 LUMO = 0.189754781635441 + beta nocc = 7 HOMO = -0.336714739018985 LUMO = 0.172494301161526 +cycle= 1 E= -108.904880014795 delta_E= 0.71 |g|= 0.233 |ddm|= 1.29 + alpha nocc = 7 HOMO = -0.669230029626957 LUMO = 0.18949415602277 + beta nocc = 7 HOMO = -0.667681006521139 LUMO = 0.189754781635444 cycle= 2 E= -108.928474943897 delta_E= -0.0236 |g|= 0.0538 |ddm|= 0.191 - alpha nocc = 7 HOMO = -0.627321566262797 LUMO = 0.233622751407844 - beta nocc = 7 HOMO = -0.626606798345332 LUMO = 0.233682338322248 + alpha nocc = 7 HOMO = -0.627321566262797 LUMO = 0.233622751407841 + beta nocc = 7 HOMO = -0.626606798345333 LUMO = 0.233682338322246 cycle= 3 E= -108.929788237688 delta_E= -0.00131 |g|= 0.00875 |ddm|= 0.043 - alpha nocc = 7 HOMO = -0.634092466548869 LUMO = 0.230199640720318 - beta nocc = 7 HOMO = -0.63393955701663 LUMO = 0.23016499440308 + alpha nocc = 7 HOMO = -0.634092466548873 LUMO = 0.230199640720315 + beta nocc = 7 HOMO = -0.633939557016633 LUMO = 0.230164994403081 cycle= 4 E= -108.929838011582 delta_E= -4.98e-05 |g|= 0.000734 |ddm|= 0.0117 - alpha nocc = 7 HOMO = -0.633563074273878 LUMO = 0.230669717688164 - beta nocc = 7 HOMO = -0.633517151666937 LUMO = 0.230655144430408 + alpha nocc = 7 HOMO = -0.633563074273877 LUMO = 0.230669717688168 + beta nocc = 7 HOMO = -0.633517151666934 LUMO = 0.23065514443041 cycle= 5 E= -108.92983836929 delta_E= -3.58e-07 |g|= 0.000135 |ddm|= 0.000916 - alpha nocc = 7 HOMO = -0.633584589464487 LUMO = 0.230665624975565 - beta nocc = 7 HOMO = -0.633576802618514 LUMO = 0.230662545466008 + alpha nocc = 7 HOMO = -0.633584589464488 LUMO = 0.230665624975561 + beta nocc = 7 HOMO = -0.633576802618515 LUMO = 0.230662545466003 cycle= 6 E= -108.929838385334 delta_E= -1.6e-08 |g|= 1.82e-05 |ddm|= 0.000233 - alpha nocc = 7 HOMO = -0.633578392814244 LUMO = 0.230666899804046 - beta nocc = 7 HOMO = -0.633577600315605 LUMO = 0.230666546758052 + alpha nocc = 7 HOMO = -0.633578392814275 LUMO = 0.230666899804039 + beta nocc = 7 HOMO = -0.633577600315601 LUMO = 0.230666546758028 cycle= 7 E= -108.929838385604 delta_E= -2.7e-10 |g|= 2.51e-06 |ddm|= 7.42e-05 - alpha nocc = 7 HOMO = -0.633578721524855 LUMO = 0.230665846566406 - beta nocc = 7 HOMO = -0.633578418821184 LUMO = 0.230665708737948 -Extra cycle E= -108.929838385609 delta_E= -4.49e-12 |g|= 8.63e-07 |ddm|= 4.14e-06 + alpha nocc = 7 HOMO = -0.633578721524861 LUMO = 0.23066584656641 + beta nocc = 7 HOMO = -0.633578418821173 LUMO = 0.230665708737946 +Extra cycle E= -108.929838385609 delta_E= -4.46e-12 |g|= 8.63e-07 |ddm|= 4.14e-06 converged SCF energy = -108.929838385609 = 8.4554586e-13 2S+1 = 1 -[[0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0.000001 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.000001 - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] - [0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ]] ******** ******** @@ -162,25 +106,47 @@ SCF conv_tol_grad = None SCF max_cycles = 150 direct_scf = True direct_scf_tol = 1e-13 -chkfile to save SCF result = /share/home/srwang/pyAutoMR/examples/tmppcpp57gi +chkfile to save SCF result = /share/home/srwang/pyAutoMR/examples/tmpi74v_kmv max_memory 4000 MB (current use 89 MB) Set gradient conv threshold to 3.16228e-05 init E= -109.118668097606 HOMO = -0.340727259681487 LUMO = 0.206373767449904 cycle= 1 E= -108.464842159941 delta_E= 0.654 |g|= 0.0415 |ddm|= 2.45 - HOMO = -0.56945532702191 LUMO = 0.31742486918875 + HOMO = -0.569455327021911 LUMO = 0.317424869188746 cycle= 2 E= -108.464954245982 delta_E= -0.000112 |g|= 0.00401 |ddm|= 0.0403 - HOMO = -0.569968863561372 LUMO = 0.317280920982988 + HOMO = -0.569968863561364 LUMO = 0.317280920982998 cycle= 3 E= -108.464957678335 delta_E= -3.43e-06 |g|= 0.000534 |ddm|= 0.00897 - HOMO = -0.570059394705288 LUMO = 0.317260695150183 + HOMO = -0.570059394705286 LUMO = 0.317260695150181 cycle= 4 E= -108.464957764796 delta_E= -8.65e-08 |g|= 1.11e-07 |ddm|= 0.00169 - HOMO = -0.570059385497508 LUMO = 0.317260697508443 -cycle= 5 E= -108.464957764796 delta_E= 0 |g|= 7.28e-12 |ddm|= 2.17e-07 - HOMO = -0.570059385505941 LUMO = 0.31726069750012 -Extra cycle E= -108.464957764796 delta_E= 0 |g|= 1.44e-12 |ddm|= 1.7e-11 + HOMO = -0.570059385497507 LUMO = 0.317260697508445 +cycle= 5 E= -108.464957764796 delta_E= -2.84e-14 |g|= 7.29e-12 |ddm|= 2.17e-07 + HOMO = -0.570059385505936 LUMO = 0.317260697500125 +Extra cycle E= -108.464957764796 delta_E= -5.68e-14 |g|= 1.43e-12 |ddm|= 1.7e-11 converged SCF energy = -108.464957764796 7 (28, 28) (10, 10) (28, 10) SVD [0.997158 0.996035 0.996035] +MOs after projection + #0 #1 #2 #3 #4 #5 + 0 N 1s -0.180 + 0 N 2s -0.586 + 0 N 3s -0.348 -0.782 + 0 N 2px 0.430 -0.575 -0.278 + 0 N 2py 0.430 0.278 -0.575 + 0 N 2pz 0.452 -0.869 + 0 N 3px 0.230 -0.293 -0.142 + 0 N 3py 0.230 0.142 -0.293 + 0 N 3pz 0.202 -0.376 + 0 N 3dz^2 0.108 + 1 N 1s 0.180 + 1 N 2s 0.586 + 1 N 3s -0.348 0.782 + 1 N 2px 0.430 0.575 0.278 + 1 N 2py 0.430 -0.278 0.575 + 1 N 2pz -0.452 -0.869 + 1 N 3px 0.230 0.293 0.142 + 1 N 3py 0.230 -0.142 0.293 + 1 N 3pz -0.202 -0.376 + 1 N 3dz^2 -0.108 PM orbital localization begins: using mulliken population natom=2 @@ -193,6 +159,28 @@ natom=2 niter= 1, sum_change= 0.0000000 Localization converged successfully. Localization time(sec):0 +MOs after PM localization + #0 #1 #2 #3 #4 #5 + 0 N 1s -0.180 + 0 N 2s -0.586 + 0 N 3s -0.348 -0.782 + 0 N 2px 0.403 0.164 -0.600 0.218 + 0 N 2py 0.164 -0.403 -0.218 -0.600 + 0 N 2pz 0.452 -0.869 + 0 N 3px 0.216 -0.306 0.111 + 0 N 3py -0.216 -0.111 -0.306 + 0 N 3pz 0.202 -0.376 + 0 N 3dz^2 0.108 + 1 N 1s 0.180 + 1 N 2s 0.586 + 1 N 3s -0.348 0.782 + 1 N 2px 0.403 0.164 0.600 -0.218 + 1 N 2py 0.164 -0.403 0.218 0.600 + 1 N 2pz -0.452 -0.869 + 1 N 3px 0.216 0.306 -0.111 + 1 N 3py -0.216 0.111 0.306 + 1 N 3pz -0.202 -0.376 + 1 N 3dz^2 -0.108 Information of subroutine pair_by_tdm1: There are 4 core orbitals. @@ -200,19 +188,41 @@ There are 3 occupied LMOs. There are 0 singly occupied MOs. There are 7 alpha MOs. There are 3 unoccupied LMOs. -In occ LMO subspace, Modified f(Boys)= 12.283576 -In vir LMO subspace, Modified f(Boys)= 12.283221 -Max transition dipole**2= 0.90925 - 6 8 -sum_tdm= 2.18233 -sum_tdm= 2.18233 -sum_tdm= 2.18233 +In occ LMO subspace, Modified f(Boys)= 12.283224 +In vir LMO subspace, Modified f(Boys)= 12.283223 +Max transition dipole**2= 0.91073 + 7 10 +sum_tdm= 2.21679 +sum_tdm= 2.21679 +sum_tdm= 2.21679 Final pairs: - 1 8 6 0.90925 - 2 9 5 0.38600 - 3 10 7 0.88708 -max_sum= 2.18233 + 1 8 6 0.39605 + 2 9 5 0.91001 + 3 10 7 0.91073 +max_sum= 2.21679 Information of subroutine pair_by_tdm1 printing done. +MOs after pairing + #0 #1 #2 #3 #4 #5 + 0 N 1s -0.180 + 0 N 2s -0.586 + 0 N 3s -0.348 -0.782 + 0 N 2px 0.164 0.403 -0.600 0.218 + 0 N 2py -0.403 0.164 -0.218 -0.600 + 0 N 2pz 0.452 -0.869 + 0 N 3px 0.216 -0.306 0.111 + 0 N 3py -0.216 -0.111 -0.306 + 0 N 3pz 0.202 -0.376 + 0 N 3dz^2 0.108 + 1 N 1s 0.180 + 1 N 2s 0.586 + 1 N 3s -0.348 0.782 + 1 N 2px 0.164 0.403 0.600 -0.218 + 1 N 2py -0.403 0.164 0.218 0.600 + 1 N 2pz -0.452 -0.869 + 1 N 3px 0.216 0.306 -0.111 + 1 N 3py -0.216 0.111 0.306 + 1 N 3pz -0.202 -0.376 + 1 N 3dz^2 -0.108 ******** ******** CAS (3e+3e, 6o), ncore = 4, nvir = 18 @@ -237,7 +247,7 @@ natorb = True canonicalization = True sorting_mo_energy = False ao2mo_level = 2 -chkfile = /share/home/srwang/pyAutoMR/examples/tmpclf9et_7 +chkfile = /share/home/srwang/pyAutoMR/examples/tmpo1pespn0 max_memory 1000 MB (current use 101 MB) internal_rotation = False ******** ******** @@ -251,400 +261,119 @@ max_memory 1000 MB nroots = 1 pspace_size = 400 spin = 0 -Start 1-step CASSCF -Start CASCI - CPU time for integral transformation to CAS space 0.00 sec, wall time 0.00 sec -core energy = -97.0441449273071 - CPU time for effective h1e in CAS space 0.00 sec, wall time 0.00 sec - CPU time for FCI solver 0.32 sec, wall time 0.08 sec -CAS space CI energy = -11.9771328546074 CASCI E = -109.021277781914 S^2 = 0.0000000 Set conv_tol_grad to 0.000316228 - CPU time for Initializing 1-step CASSCF 0.41 sec, wall time 0.10 sec - CPU time for CAS DM 0.00 sec, wall time 0.00 sec - |g|=0.0762 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 1(3) |g[o]|=0.0727 |dxi|=0.0254 max(|x|)=0.431 |dr|=0.0254 eig=-0.0114 seig=0.00549 - imic 2(4) |g[o]|=0.0695 |dxi|=0.0244 max(|x|)=0.446 |dr|=0.0498 eig=-0.0108 seig=0.00549 - imic 3(5) |g[o]|=0.0665 |dxi|=0.0244 max(|x|)=0.445 |dr|=0.0741 eig=-0.0103 seig=0.00542 - imic 4(6) |g[o]|=0.0635 |dxi|=0.0245 max(|x|)= 0.44 |dr|=0.0986 eig=-0.00983 seig=0.00538 - CPU time for aug_hess in 4 inner iters 0.06 sec, wall time 0.01 sec - CPU time for orbital rotation 0.09 sec, wall time 0.02 sec - CPU time for update CAS DM 0.04 sec, wall time 0.01 sec -micro 1 |u-1|=0.139 |g[o]|=0.0762 |g[c]|=0.0269 |ddm|=0.00151 - CPU time for micro iter 1 0.00 sec, wall time 0.00 sec - |g|=0.0687 (keyframe), |g-correction|=0.0108 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 5(7) |g[o]|=0.0664 |dxi|=0.0231 max(|x|)=0.556 |dr|=0.0231 eig=-0.0158 seig=0.00538 - imic 6(8) |g[o]|=0.0642 |dxi|=0.0223 max(|x|)=0.577 |dr|=0.0454 eig=-0.0155 seig=0.00536 - imic 7(9) |g[o]|=0.0621 |dxi|=0.0223 max(|x|)=0.575 |dr|=0.0676 eig=-0.0151 seig=0.00533 - imic 8(10) |g[o]|=0.0601 |dxi|=0.0223 max(|x|)=0.572 |dr|= 0.09 eig=-0.0146 seig=0.00523 - CPU time for aug_hess in 8 inner iters 0.04 sec, wall time 0.01 sec - CPU time for orbital rotation 0.07 sec, wall time 0.02 sec - CPU time for update CAS DM 0.04 sec, wall time 0.01 sec -micro 2 |u-1|=0.265 |g[o]|=0.0687 |g[c]|=0.035 |ddm|=0.00296 - CPU time for micro iter 2 0.00 sec, wall time 0.00 sec - |g|=0.0749 (keyframe), |g-correction|=0.0246 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 9(11) |g[o]|=0.0731 |dxi|=0.0211 max(|x|)=0.718 |dr|=0.0211 eig=-0.0284 seig=0.00522 - imic 10(12) |g[o]|=0.0714 |dxi|=0.0211 max(|x|)=0.716 |dr|=0.0422 eig=-0.028 seig=0.00521 - imic 11(13) |g[o]|=0.0697 |dxi|=0.0211 max(|x|)=0.715 |dr|=0.0633 eig=-0.0276 seig=0.0052 - imic 12(14) |g[o]|=0.068 |dxi|=0.0211 max(|x|)=0.714 |dr|=0.0844 eig=-0.0271 seig=0.0052 - CPU time for aug_hess in 12 inner iters 0.04 sec, wall time 0.01 sec - CPU time for orbital rotation 0.07 sec, wall time 0.02 sec - CPU time for update CAS DM 0.04 sec, wall time 0.01 sec -micro 3 |u-1|=0.381 |g[o]|=0.0749 |g[c]|=0.0581 |ddm|=0.00413 - CPU time for micro iter 3 0.00 sec, wall time 0.00 sec - |g|=0.0955 (keyframe), |g-correction|=0.0353 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 13(15) |g[o]|=0.0936 |dxi|=0.0207 max(|x|)=0.789 |dr|=0.0207 eig=-0.0444 seig=0.0052 - imic 14(16) |g[o]|=0.0918 |dxi|=0.0207 max(|x|)=0.789 |dr|=0.0415 eig=-0.044 seig=0.00516 - imic 15(17) |g[o]|= 0.09 |dxi|=0.0207 max(|x|)=0.788 |dr|=0.0622 eig=-0.0435 seig=0.00515 - imic 16(18) |g[o]|=0.0882 |dxi|=0.0207 max(|x|)=0.788 |dr|=0.083 eig=-0.0431 seig=0.00509 - CPU time for aug_hess in 16 inner iters 0.04 sec, wall time 0.01 sec - CPU time for orbital rotation 0.07 sec, wall time 0.02 sec -micro 4 |u-1|=0.494 |g[o]|=0.0955 -Active space overlap to initial guess, SVD = [0.999965 0.999965 0.998828 0.998828 0.993295 0.948062] -Active space overlap to last step, SVD = [0.999965 0.999965 0.998828 0.998828 0.993295 0.948062] - CPU time for update eri 0.04 sec, wall time 0.01 sec -Start CASCI - CPU time for integral transformation to CAS space 0.00 sec, wall time 0.00 sec -core energy = -96.327449033122 - CPU time for effective h1e in CAS space 0.00 sec, wall time 0.00 sec -davidson 0 1 |r|= 0.0206 e= [-12.707055] max|de|= -12.7 lindep= 0.571 -davidson 1 2 |r|= 0.00728 e= [-12.707187] max|de|= -0.000131 lindep= 0.569 -davidson 2 3 |r|= 0.00164 e= [-12.707207] max|de|= -2.01e-05 lindep= 0.981 -davidson 3 4 |r|= 0.000137 e= [-12.707207] max|de|= -8.78e-07 lindep= 0.966 -root 0 converged |r|= 2.01e-05 e= -12.707207489125627 max|de|= -6.65e-09 -converged 4 5 |r|= 2.01e-05 e= [-12.707207] max|de|= -6.65e-09 - CPU time for FCI solver 0.30 sec, wall time 0.07 sec -CAS space CI energy = -12.7072074891256 -macro iter 1 (21 JK 4 micro), CASSCF E = -109.034656522248 dE = -0.01337874 S^2 = 0.0000000 - |grad[o]|=0.0762 |grad[c]|= 0.058093804772990344 |ddm|=0.00413 - CPU time for CASCI solver 0.33 sec, wall time 0.08 sec - CPU time for macro iter 1 0.79 sec, wall time 0.20 sec - |g|=0.0479 - CPU time for gen h_op 0.06 sec, wall time 0.02 sec - imic 1(3) |g[o]|=0.0455 |dxi|=0.0219 max(|x|)=0.381 |dr|=0.0219 eig=-0.0072 seig=0.000377 - imic 2(4) |g[o]|=0.043 |dxi|=0.0219 max(|x|)=0.369 |dr|=0.0438 eig=-0.00668 seig=0.000234 - imic 3(5) |g[o]|=0.0407 |dxi|=0.0219 max(|x|)= 0.36 |dr|=0.0657 eig=-0.00617 seig=0.000207 - imic 4(6) |g[o]|=0.0384 |dxi|=0.0219 max(|x|)=0.351 |dr|=0.0876 eig=-0.00567 seig=0.000183 - CPU time for aug_hess in 4 inner iters 0.07 sec, wall time 0.02 sec - CPU time for orbital rotation 0.16 sec, wall time 0.04 sec - CPU time for update CAS DM 0.04 sec, wall time 0.01 sec -micro 1 |u-1|=0.124 |g[o]|=0.0479 |g[c]|=0.0161 |ddm|=0.00106 - CPU time for micro iter 1 0.00 sec, wall time 0.00 sec - |g|=0.0416 (keyframe), |g-correction|=0.00752 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 5(7) |g[o]|=0.0399 |dxi|=0.0215 max(|x|)=0.452 |dr|=0.0215 eig=-0.009 seig=0.000181 - imic 6(8) |g[o]|=0.0382 |dxi|=0.0214 max(|x|)=0.447 |dr|=0.0428 eig=-0.00853 seig=0.000181 - imic 7(9) |g[o]|=0.0365 |dxi|=0.0214 max(|x|)=0.439 |dr|=0.0642 eig=-0.00805 seig=0.00018 - imic 8(10) |g[o]|=0.0349 |dxi|=0.0214 max(|x|)=0.431 |dr|=0.0855 eig=-0.00759 seig=0.000178 - CPU time for aug_hess in 8 inner iters 0.04 sec, wall time 0.01 sec - CPU time for orbital rotation 0.07 sec, wall time 0.02 sec - CPU time for update CAS DM 0.04 sec, wall time 0.01 sec -micro 2 |u-1|=0.244 |g[o]|=0.0416 |g[c]|=0.0237 |ddm|=0.00188 - CPU time for micro iter 2 0.00 sec, wall time 0.00 sec - |g|=0.0447 (keyframe), |g-correction|=0.017 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 9(11) |g[o]|=0.0433 |dxi|=0.0211 max(|x|)= 0.56 |dr|=0.0211 eig=-0.0144 seig=0.000173 - imic 10(12) |g[o]|=0.0419 |dxi|=0.0211 max(|x|)=0.555 |dr|=0.0422 eig=-0.014 seig=0.000135 - imic 11(13) |g[o]|=0.0406 |dxi|=0.0212 max(|x|)= 0.55 |dr|=0.0634 eig=-0.0135 seig=0.000133 - imic 12(14) |g[o]|=0.0392 |dxi|=0.0212 max(|x|)=0.544 |dr|=0.0846 eig=-0.013 seig=0.00013 - CPU time for aug_hess in 12 inner iters 0.04 sec, wall time 0.01 sec - CPU time for orbital rotation 0.07 sec, wall time 0.02 sec - CPU time for update CAS DM 0.04 sec, wall time 0.01 sec -micro 3 |u-1|=0.362 |g[o]|=0.0447 |g[c]|=0.0431 |ddm|=0.00247 - CPU time for micro iter 3 0.00 sec, wall time 0.00 sec - |g|=0.0564 (keyframe), |g-correction|=0.0228 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 13(15) |g[o]|=0.0547 |dxi|=0.0211 max(|x|)=0.598 |dr|=0.0211 eig=-0.0178 seig=0.000119 - imic 14(16) |g[o]|=0.053 |dxi|=0.0211 max(|x|)=0.593 |dr|=0.0422 eig=-0.0173 seig=0.000118 - imic 15(17) |g[o]|=0.0514 |dxi|=0.0211 max(|x|)=0.589 |dr|=0.0633 eig=-0.0168 seig=0.000115 - imic 16(18) |g[o]|=0.0498 |dxi|=0.0212 max(|x|)=0.585 |dr|=0.0845 eig=-0.0163 seig=0.00011 - CPU time for aug_hess in 16 inner iters 0.04 sec, wall time 0.01 sec - CPU time for orbital rotation 0.07 sec, wall time 0.02 sec -micro 4 |u-1|=0.479 |g[o]|=0.0564 -Active space overlap to initial guess, SVD = [0.999896 0.999896 0.995361 0.995361 0.986618 0.797624] -Active space overlap to last step, SVD = [0.999982 0.999982 0.998848 0.998848 0.996848 0.948052] - CPU time for update eri 0.05 sec, wall time 0.01 sec -Start CASCI - CPU time for integral transformation to CAS space 0.00 sec, wall time 0.00 sec -core energy = -95.231567905804 - CPU time for effective h1e in CAS space 0.00 sec, wall time 0.00 sec -davidson 0 1 |r|= 0.0111 e= [-13.811203] max|de|= -13.8 lindep= 0.598 -davidson 1 2 |r|= 0.00395 e= [-13.811242] max|de|= -3.94e-05 lindep= 0.54 -davidson 2 3 |r|= 0.000927 e= [-13.811247] max|de|= -4.98e-06 lindep= 0.935 -davidson 3 4 |r|= 0.000137 e= [-13.811248] max|de|= -2.71e-07 lindep= 0.867 -root 0 converged |r|= 2.38e-05 e= -13.8112477472203 max|de|= -7.68e-09 -converged 4 5 |r|= 2.38e-05 e= [-13.811248] max|de|= -7.68e-09 - CPU time for FCI solver 0.29 sec, wall time 0.07 sec -CAS space CI energy = -13.8112477472203 -macro iter 2 (21 JK 4 micro), CASSCF E = -109.042815653024 dE = -0.0081591308 S^2 = 0.0000000 - |grad[o]|=0.0479 |grad[c]|= 0.04311729176719974 |ddm|=0.00247 - CPU time for CASCI solver 0.33 sec, wall time 0.08 sec - CPU time for macro iter 2 0.87 sec, wall time 0.22 sec - |g|=0.0237 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 1(3) |g[o]|=0.0209 |dxi|=0.0218 max(|x|)=0.167 |dr|=0.0218 eig=-0.00143 seig=0.000253 - imic 2(4) |g[o]|=0.0181 |dxi|=0.0217 max(|x|)=0.149 |dr|=0.0435 eig=-0.00112 seig=0.000245 - imic 3(5) |g[o]|=0.0153 |dxi|=0.0217 max(|x|)=0.131 |dr|=0.0652 eig=-0.000853 seig=0.000226 - imic 4(6) |g[o]|=0.0126 |dxi|=0.0217 max(|x|)=0.112 |dr|=0.0869 eig=-0.00062 seig=0.000212 - CPU time for aug_hess in 4 inner iters 0.05 sec, wall time 0.01 sec - CPU time for orbital rotation 0.11 sec, wall time 0.03 sec - CPU time for update CAS DM 0.04 sec, wall time 0.01 sec -micro 1 |u-1|=0.123 |g[o]|=0.0237 |g[c]|= 0.01 |ddm|=0.00096 - CPU time for micro iter 1 0.00 sec, wall time 0.00 sec - |g|=0.0132 (keyframe), |g-correction|=0.00373 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 5(7) |g[o]|=0.0113 |dxi|=0.0217 max(|x|)=0.134 |dr|=0.0217 eig=-0.000751 seig=0.00021 - imic 6(8) |g[o]|=0.0094 |dxi|=0.0217 max(|x|)=0.116 |dr|=0.0434 eig=-0.000553 seig=0.000191 - imic 7(9) |g[o]|=0.00747 |dxi|=0.0217 max(|x|)=0.0973 |dr|=0.065 eig=-0.000383 seig=0.000188 - imic 8(10) |g[o]|=0.00555 |dxi|=0.0217 max(|x|)=0.078 |dr|=0.0867 eig=-0.000244 seig=0.00018 - CPU time for aug_hess in 8 inner iters 0.04 sec, wall time 0.01 sec - CPU time for orbital rotation 0.07 sec, wall time 0.02 sec - CPU time for update CAS DM 0.04 sec, wall time 0.01 sec -micro 2 |u-1|=0.245 |g[o]|=0.0132 |g[c]|=0.0222 |ddm|=0.00191 - CPU time for micro iter 2 0.00 sec, wall time 0.00 sec - |g|=0.0128 (keyframe), |g-correction|=0.0102 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 9(11) |g[o]|=0.00682 |dxi|=0.0224 max(|x|)=0.0396 |dr|=0.0224 eig=-0.000137 seig=0.000173 - imic 10(12) |g[o]|=0.000619 |dxi|=0.0224 max(|x|)=0.019 |dr|=0.0446 eig=-3.75e-05 seig=0.000164 - CPU time for aug_hess in 10 inner iters 0.02 sec, wall time 0.01 sec - CPU time for orbital rotation 0.05 sec, wall time 0.01 sec - CPU time for update CAS DM 0.04 sec, wall time 0.01 sec -micro 3 |u-1|=0.307 |g[o]|=0.0128 |g[c]|=0.0315 |ddm|=0.00257 - CPU time for micro iter 3 0.00 sec, wall time 0.00 sec - |g|=0.00769 (keyframe), |g-correction|=0.00768 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 11(13) |g[o]|=0.00504 |dxi|=0.0225 max(|x|)=0.0591 |dr|=0.0225 eig=-0.000136 seig=0.000155 - imic 12(14) |g[o]|=0.00247 |dxi|=0.0226 max(|x|)=0.0392 |dr|=0.0451 eig=-6.08e-05 seig=0.000146 - CPU time for aug_hess in 12 inner iters 0.02 sec, wall time 0.01 sec - CPU time for orbital rotation 0.05 sec, wall time 0.01 sec -micro 4 |u-1|= 0.25 |g[o]|=0.00769 -Active space overlap to initial guess, SVD = [0.999779 0.999779 0.9898 0.989799 0.984201 0.690532] -Active space overlap to last step, SVD = [0.999978 0.999978 0.999593 0.998915 0.998914 0.986986] - CPU time for update eri 0.04 sec, wall time 0.01 sec -Start CASCI - CPU time for integral transformation to CAS space 0.00 sec, wall time 0.00 sec -core energy = -94.6725591691044 - CPU time for effective h1e in CAS space 0.00 sec, wall time 0.00 sec -davidson 0 1 |r|= 0.00719 e= [-14.371651] max|de|= -14.4 lindep= 0.485 -davidson 1 2 |r|= 0.00265 e= [-14.371663] max|de|= -1.24e-05 lindep= 0.601 -davidson 2 3 |r|= 0.000562 e= [-14.371666] max|de|= -2.34e-06 lindep= 0.883 -davidson 3 4 |r|= 8.07e-05 e= [-14.371666] max|de|= -9.67e-08 lindep= 0.976 -root 0 converged |r|= 1.18e-05 e= -14.371665649945637 max|de|= -2.1e-09 -converged 4 5 |r|= 1.18e-05 e= [-14.371666] max|de|= -2.1e-09 - CPU time for FCI solver 0.28 sec, wall time 0.07 sec -CAS space CI energy = -14.3716656499456 -macro iter 3 (17 JK 4 micro), CASSCF E = -109.04422481905 dE = -0.001409166 S^2 = 0.0000000 - |grad[o]|=0.0237 |grad[c]|= 0.03146694939860133 |ddm|=0.00257 - CPU time for CASCI solver 0.31 sec, wall time 0.08 sec - CPU time for macro iter 3 0.75 sec, wall time 0.19 sec - |g|=0.0191 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 1(3) |g[o]|=0.00616 |dxi|=0.0243 max(|x|)=0.0294 |dr|=0.0243 eig=-0.000172 seig=0.000197 - CPU time for aug_hess in 1 inner iters 0.03 sec, wall time 0.01 sec - CPU time for orbital rotation 0.08 sec, wall time 0.02 sec - CPU time for update CAS DM 0.04 sec, wall time 0.01 sec -micro 1 |u-1|=0.0344 |g[o]|=0.0191 |g[c]|=0.00234 |ddm|=0.000149 - CPU time for micro iter 1 0.00 sec, wall time 0.00 sec - |g|=0.00595 (keyframe), |g-correction|=0.000229 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 2(4) |g[o]|=0.000293 |dxi|=0.0118 max(|x|)=0.00952 |dr|=0.0118 eig=-1.74e-05 seig=0.000196 - CPU time for aug_hess in 2 inner iters 0.01 sec, wall time 0.00 sec - CPU time for orbital rotation 0.04 sec, wall time 0.01 sec - CPU time for update CAS DM 0.04 sec, wall time 0.01 sec -micro 2 |u-1|=0.0511 |g[o]|=0.00595 |g[c]|=0.00152 |ddm|=0.000196 - CPU time for micro iter 2 0.00 sec, wall time 0.00 sec - |g|=0.000408 (keyframe), |g-correction|=0.000295 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 3(5) |g[o]|=0.000103 |dxi|=0.00182 max(|x|)=0.00156 |dr|=0.00182 eig=-1.81e-07 seig=0.000188 - CPU time for aug_hess in 3 inner iters 0.01 sec, wall time 0.00 sec - CPU time for orbital rotation 0.04 sec, wall time 0.01 sec - CPU time for update CAS DM 0.04 sec, wall time 0.01 sec -micro 3 |u-1|=0.0487 |g[o]|=0.000408 |g[c]|=0.000939 |ddm|=0.000208 - CPU time for micro iter 3 0.00 sec, wall time 0.00 sec - |g|=0.000127 (keyframe), |g-correction|=5.8e-05 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 4(6) |g[o]|=3.76e-05 |dxi|=0.000265 max(|x|)=0.000149 |dr|=0.000265 eig=-7.9e-09 seig=0.000139 - CPU time for aug_hess in 4 inner iters 0.01 sec, wall time 0.00 sec - CPU time for orbital rotation 0.04 sec, wall time 0.01 sec -micro 4 |u-1|=0.0489 |g[o]|=0.000127 -Active space overlap to initial guess, SVD = [0.999859 0.999859 0.990183 0.990182 0.984829 0.669852] -Active space overlap to last step, SVD = [0.999995 0.999995 0.999989 0.999989 0.999875 0.99956 ] - CPU time for update eri 0.04 sec, wall time 0.01 sec -Start CASCI - CPU time for integral transformation to CAS space 0.00 sec, wall time 0.00 sec -core energy = -94.5945071547935 - CPU time for effective h1e in CAS space 0.00 sec, wall time 0.00 sec -davidson 0 1 |r|= 8e-05 e= [-14.449894] max|de|= -14.4 lindep= 0.575 -root 0 converged |r|= 2.26e-05 e= -14.449893852940969 max|de|= -1.66e-09 -converged 1 2 |r|= 2.26e-05 e= [-14.449894] max|de|= -1.66e-09 - CPU time for FCI solver 0.25 sec, wall time 0.06 sec -CAS space CI energy = -14.449893852941 -macro iter 4 (9 JK 4 micro), CASSCF E = -109.044401007734 dE = -0.00017618868 S^2 = 0.0000000 - |grad[o]|=0.0191 |grad[c]|= 0.0009387294072851324 |ddm|=0.000208 - CPU time for CASCI solver 0.28 sec, wall time 0.07 sec - CPU time for macro iter 4 0.65 sec, wall time 0.16 sec - |g|=0.000532 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 1(3) |g[o]|=0.000102 |dxi|=0.00485 max(|x|)=0.00444 |dr|=0.00485 eig=-7.93e-07 seig=5.73e-08 - CPU time for aug_hess in 1 inner iters 0.03 sec, wall time 0.01 sec - CPU time for orbital rotation 0.09 sec, wall time 0.02 sec - CPU time for update CAS DM 0.04 sec, wall time 0.01 sec -micro 1 |u-1|=0.00686 |g[o]|=0.000532 |g[c]|=0.000475 |ddm|=1.73e-05 - CPU time for micro iter 1 0.00 sec, wall time 0.00 sec - |g|=0.000111 (keyframe), |g-correction|=2.48e-05 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - imic 2(4) |g[o]|=6.17e-05 |dxi|=0.000766 max(|x|)=0.000578 |dr|=0.000766 eig=-1.79e-08 seig=5.34e-08 - imic 3(5) |g[o]|=1.57e-05 |dxi|=0.000119 max(|x|)=7.34e-05 |dr|=0.000814 eig=-2.14e-09 seig=1.96e-08 - CPU time for orbital rotation 0.05 sec, wall time 0.01 sec - CPU time for update CAS DM 0.04 sec, wall time 0.01 sec -micro 2 |u-1|=0.00794 |g[o]|=0.000111 |g[c]|=7.61e-05 |ddm|=1.96e-05 - CPU time for micro iter 2 0.00 sec, wall time 0.00 sec -Active space overlap to initial guess, SVD = [0.99986 0.99986 0.990176 0.990176 0.984862 0.66604 ] -Active space overlap to last step, SVD = [1. 1. 1. 1. 0.999998 0.999987] - CPU time for update eri 0.04 sec, wall time 0.01 sec -Start CASCI - CPU time for integral transformation to CAS space 0.00 sec, wall time 0.00 sec -core energy = -94.5790890603543 - CPU time for effective h1e in CAS space 0.00 sec, wall time 0.00 sec -davidson 0 1 |r|= 5.76e-06 e= [-14.465313] max|de|= -14.5 lindep= 1 -Linear dependency in trial subspace. |r| for each state [5.7599443673636586e-06] - CPU time for FCI solver 0.23 sec, wall time 0.06 sec -CAS space CI energy = -14.465312839337 -macro iter 5 (6 JK 2 micro), CASSCF E = -109.044401899691 dE = -8.9195676e-07 S^2 = 0.0000000 - |grad[o]|=0.000532 |grad[c]|= 7.60945292234996e-05 |ddm|=1.96e-05 - CPU time for CASCI solver 0.26 sec, wall time 0.07 sec - CPU time for macro iter 5 0.52 sec, wall time 0.13 sec - |g|=2.25e-05 - CPU time for gen h_op 0.03 sec, wall time 0.01 sec - CPU time for orbital rotation 0.05 sec, wall time 0.01 sec - CPU time for update CAS DM 0.04 sec, wall time 0.01 sec -micro 1 |u-1|= 0 |g[o]|=2.25e-05 |g[c]|=5.76e-06 |ddm|=1.33e-06 - CPU time for micro iter 1 0.00 sec, wall time 0.00 sec -Active space overlap to initial guess, SVD = [0.99986 0.99986 0.990176 0.990176 0.984862 0.66604 ] -Active space overlap to last step, SVD = [1. 1. 1. 1. 1. 1.] - CPU time for update eri 0.04 sec, wall time 0.01 sec -Start CASCI - CPU time for integral transformation to CAS space 0.00 sec, wall time 0.00 sec -core energy = -94.5790890603543 - CPU time for effective h1e in CAS space 0.00 sec, wall time 0.00 sec -davidson 0 1 |r|= 7.17e-07 e= [-14.465313] max|de|= -14.5 lindep= 1 -Linear dependency in trial subspace. |r| for each state [7.166433223611941e-07] - CPU time for FCI solver 0.23 sec, wall time 0.06 sec -CAS space CI energy = -14.4653128393554 -macro iter 6 (1 JK 1 micro), CASSCF E = -109.04440189971 dE = -1.8388846e-11 S^2 = 0.0000000 - |grad[o]|=2.25e-05 |grad[c]|= 5.759944367332553e-06 |ddm|=1.33e-06 - CPU time for CASCI solver 0.26 sec, wall time 0.06 sec - CPU time for macro iter 6 0.39 sec, wall time 0.10 sec -1-step CASSCF converged in 6 macro (75 JK 19 micro) steps +macro iter 1 (21 JK 4 micro), CASSCF E = -109.03452476511 dE = -0.013246983 S^2 = 0.0000000 + |grad[o]|=0.0762 |grad[c]|= 0.057030399175817266 |ddm|=0.00408 +macro iter 2 (21 JK 4 micro), CASSCF E = -109.042709676353 dE = -0.0081849112 S^2 = 0.0000000 + |grad[o]|=0.0482 |grad[c]|= 0.042365318393247815 |ddm|=0.00246 +macro iter 3 (17 JK 4 micro), CASSCF E = -109.044204435171 dE = -0.0014947588 S^2 = 0.0000000 + |grad[o]|=0.024 |grad[c]|= 0.03083320555374466 |ddm|=0.00239 +macro iter 4 (10 JK 4 micro), CASSCF E = -109.044400509631 dE = -0.00019607446 S^2 = 0.0000000 + |grad[o]|=0.0195 |grad[c]|= 0.0012904979935507422 |ddm|=0.000263 +macro iter 5 (6 JK 2 micro), CASSCF E = -109.044401899444 dE = -1.3898132e-06 S^2 = 0.0000000 + |grad[o]|=0.000733 |grad[c]|= 9.616107379565264e-05 |ddm|=2.49e-05 +macro iter 6 (3 JK 1 micro), CASSCF E = -109.044401900055 dE = -6.1091043e-10 S^2 = 0.0000000 + |grad[o]|=3.27e-05 |grad[c]|= 8.761656271639056e-06 |ddm|=1.46e-06 +1-step CASSCF converged in 6 macro (78 JK 19 micro) steps CASSCF canonicalization -where_natorb [1, 0, 2, 3, 5, 4] -Natural occ [1.987781 1.957147 1.957147 0.042795 0.042795 0.012336] -Natural orbital (expansion on meta-Lowdin AOs) in CAS space +Natural occ [1.987781 1.957147 1.957147 0.042794 0.042794 0.012335] +Natural orbital (expansion on AOs) in CAS space #1 #2 #3 #4 #5 - 0 N 1s -0.00868 -0.00000 0.00000 0.00000 0.00000 - 0 N 2s 0.15490 -0.00001 0.00000 -0.00000 -0.00000 - 0 N 3s -0.10539 -0.00000 0.00000 0.00000 0.00000 - 0 N 2px 0.00000 -0.68899 -0.14449 0.13758 -0.68504 - 0 N 2py 0.00000 -0.14449 0.68899 -0.68504 -0.13758 - 0 N 2pz 0.67347 0.00000 -0.00000 -0.00000 -0.00000 - 0 N 3px 0.00000 0.03513 0.00737 -0.02017 0.10041 - 0 N 3py 0.00000 0.00737 -0.03513 0.10041 0.02017 - 0 N 3pz -0.07554 -0.00000 0.00000 -0.00000 -0.00001 - 0 N 3dxy 0.00000 -0.00000 0.00000 -0.00000 -0.00000 - 0 N 3dyz 0.00000 -0.01148 0.05475 -0.03544 -0.00712 - 0 N 3dz^2 0.07453 0.00000 -0.00000 0.00000 0.00000 - 0 N 3dxz 0.00000 -0.05475 -0.01148 0.00712 -0.03544 - 0 N 3dx2-y2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 - 1 N 1s -0.00868 -0.00000 0.00000 -0.00000 -0.00000 - 1 N 2s 0.15490 -0.00001 0.00000 0.00000 0.00000 - 1 N 3s -0.10539 -0.00000 0.00000 -0.00000 -0.00000 - 1 N 2px 0.00000 -0.68899 -0.14449 -0.13758 0.68504 - 1 N 2py 0.00000 -0.14449 0.68899 0.68504 0.13758 - 1 N 2pz -0.67347 -0.00000 0.00000 -0.00000 -0.00000 - 1 N 3px 0.00000 0.03513 0.00737 0.02017 -0.10041 - 1 N 3py 0.00000 0.00737 -0.03513 -0.10041 -0.02017 - 1 N 3pz 0.07554 0.00000 -0.00000 -0.00000 -0.00001 - 1 N 3dxy 0.00000 -0.00000 0.00000 0.00000 0.00000 - 1 N 3dyz -0.00000 0.01148 -0.05475 -0.03544 -0.00712 - 1 N 3dz^2 0.07453 0.00000 -0.00000 -0.00000 -0.00000 - 1 N 3dxz -0.00000 0.05475 0.01148 0.00712 -0.03544 - 1 N 3dx2-y2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 + 0 N 1s -0.01592 -0.00000 0.00000 -0.00000 0.00000 + 0 N 2s 0.18651 -0.00000 0.00000 -0.00000 0.00000 + 0 N 3s -0.10633 -0.00000 0.00000 -0.00000 -0.00000 + 0 N 2px 0.00000 -0.00306 0.44660 -0.72921 -0.00541 + 0 N 2py 0.00000 -0.44660 -0.00306 0.00541 -0.72921 + 0 N 2pz 0.48144 0.00000 -0.00000 0.00000 -0.00000 + 0 N 3px 0.00000 -0.00153 0.22359 -0.19921 -0.00148 + 0 N 3py 0.00000 -0.22359 -0.00153 0.00148 -0.19921 + 0 N 3pz 0.15521 0.00000 -0.00000 -0.00000 -0.00000 + 0 N 3dxy 0.00000 0.00000 0.00000 0.00000 -0.00000 + 0 N 3dyz 0.00000 -0.04645 -0.00032 0.00031 -0.04229 + 0 N 3dz^2 0.03858 0.00000 0.00000 -0.00000 -0.00000 + 0 N 3dxz -0.00000 -0.00032 0.04645 -0.04229 -0.00031 + 0 N 3dx2-y2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + 1 N 1s -0.01592 -0.00000 0.00000 0.00000 -0.00000 + 1 N 2s 0.18651 -0.00000 0.00000 0.00000 -0.00000 + 1 N 3s -0.10633 -0.00000 0.00000 0.00000 0.00000 + 1 N 2px 0.00000 -0.00306 0.44660 0.72921 0.00541 + 1 N 2py 0.00000 -0.44660 -0.00306 -0.00541 0.72921 + 1 N 2pz -0.48144 -0.00000 0.00000 0.00000 -0.00000 + 1 N 3px 0.00000 -0.00153 0.22359 0.19921 0.00148 + 1 N 3py 0.00000 -0.22359 -0.00153 -0.00148 0.19921 + 1 N 3pz -0.15521 -0.00000 0.00000 -0.00000 -0.00000 + 1 N 3dxy 0.00000 0.00000 0.00000 -0.00000 0.00000 + 1 N 3dyz -0.00000 0.04645 0.00032 0.00031 -0.04229 + 1 N 3dz^2 0.03858 0.00000 0.00000 0.00000 0.00000 + 1 N 3dxz 0.00000 0.00032 -0.04645 -0.04229 -0.00031 + 1 N 3dx2-y2 -0.00000 0.00000 -0.00000 0.00000 0.00000 #6 - 0 N 1s 0.00114 - 0 N 2s -0.47741 - 0 N 3s -0.04547 - 0 N 2px 0.00000 + 0 N 1s -0.27298 + 0 N 2s -0.76243 + 0 N 3s -0.46502 + 0 N 2px -0.00000 0 N 2py 0.00000 - 0 N 2pz -0.50110 + 0 N 2pz -1.05009 0 N 3px 0.00000 - 0 N 3py 0.00000 - 0 N 3pz 0.13039 + 0 N 3py -0.00000 + 0 N 3pz -0.19749 0 N 3dxy 0.00000 - 0 N 3dyz -0.00000 - 0 N 3dz^2 -0.04369 + 0 N 3dyz 0.00000 + 0 N 3dz^2 -0.05167 0 N 3dxz -0.00000 0 N 3dx2-y2 -0.00000 - 1 N 1s -0.00114 - 1 N 2s 0.47741 - 1 N 3s 0.04547 - 1 N 2px -0.00000 + 1 N 1s 0.27298 + 1 N 2s 0.76243 + 1 N 3s 0.46502 + 1 N 2px 0.00000 1 N 2py -0.00000 - 1 N 2pz -0.50110 + 1 N 2pz -1.05009 1 N 3px -0.00000 - 1 N 3py -0.00000 - 1 N 3pz 0.13039 + 1 N 3py 0.00000 + 1 N 3pz -0.19749 1 N 3dxy -0.00000 - 1 N 3dyz -0.00000 - 1 N 3dz^2 0.04369 + 1 N 3dyz 0.00000 + 1 N 3dz^2 0.05167 1 N 3dxz -0.00000 1 N 3dx2-y2 0.00000 - 5 3 0.74582830 - 5 6 0.65846796 - 6 5 0.97672138 - 7 7 0.98808408 - 8 8 0.98457458 - 9 10 0.98454135 - 10 9 0.98480406 -i = 1 = -15.62168087 -i = 2 = -15.61698968 -i = 3 = -1.02399934 -i = 4 = -0.72858196 -i = 5 = -1.12213008 -i = 6 = -0.63597215 -i = 7 = -0.63597217 -i = 8 = 0.41735832 -i = 9 = 0.41735830 -i = 10 = 1.65834748 -i = 11 = 0.68864730 -i = 12 = 0.79132775 -i = 13 = 0.84541992 -i = 14 = 0.84541995 -i = 15 = 0.91544634 -i = 16 = 0.91544641 -i = 17 = 1.01642024 -i = 18 = 1.60281827 -i = 19 = 1.73693858 -i = 20 = 1.73693858 -i = 21 = 2.00426081 -i = 22 = 2.00426081 -i = 23 = 2.37861205 -i = 24 = 2.37861205 -i = 25 = 2.96310558 -i = 26 = 3.09995863 -i = 27 = 3.09995865 -i = 28 = 3.36722359 - CPU time for 1-step CASSCF 4.49 sec, wall time 1.13 sec -CASSCF energy = -109.04440189971 -CASCI E = -109.04440189971 E(CI) = -14.4653128393554 S^2 = 0.0000000 + 5 3 0.74586366 + 5 7 0.66590661 + 6 5 0.92323660 + 7 6 0.92311065 + 8 9 0.92811242 + 9 10 0.92828317 + 10 8 0.98468320 +CASSCF energy = -109.044401900055 +CASCI E = -109.044401900055 E(CI) = -14.4654792470716 S^2 = 0.0000000 +Natrual Orbs + #0 #1 #2 #3 #4 #5 + 0 N 1s -0.180 + 0 N 2s -0.586 + 0 N 3s -0.348 -0.782 + 0 N 2px 0.164 0.403 -0.600 0.218 + 0 N 2py -0.403 0.164 -0.218 -0.600 + 0 N 2pz 0.452 -0.869 + 0 N 3px 0.216 -0.306 0.111 + 0 N 3py -0.216 -0.111 -0.306 + 0 N 3pz 0.202 -0.376 + 0 N 3dz^2 0.108 + 1 N 1s 0.180 + 1 N 2s 0.586 + 1 N 3s -0.348 0.782 + 1 N 2px 0.164 0.403 0.600 -0.218 + 1 N 2py -0.403 0.164 0.218 0.600 + 1 N 2pz -0.452 -0.869 + 1 N 3px 0.216 0.306 -0.111 + 1 N 3py -0.216 0.111 0.306 + 1 N 3pz -0.202 -0.376 + 1 N 3dz^2 -0.108 +***** CI components ****** c**2 Gaussian-type vector 0.952320 111000 - 0.010744 110100 - 0.010744 101010 + 0.010746 110100 + 0.010746 101010 c**2 ORCA-type vector 0.952320 222000 - 0.010744 220200 - 0.010744 202020 + 0.010746 220200 + 0.010746 202020