diff --git a/docs/generate_rst.py b/docs/generate_rst.py index 912e780b..ce153343 100755 --- a/docs/generate_rst.py +++ b/docs/generate_rst.py @@ -325,7 +325,7 @@ def render_index_rst(project: str, modules: list[ModuleInfo], out_dir: Path) -> out.append(".. toctree::\n :caption: Modules\n :hidden:\n\n") - module_order = ['spahm', 'fields', 'qml', 'regression'] + ['compound', 'c2mio', 'equio', 'orcaio'] + module_order = ['spahm', 'fields', 'qml', 'regression', 'compound'] def key(m): name = m.name.split('.')[1] i = module_order.index(name) if name in module_order else len(module_order) diff --git a/examples/data/AJALIH/AJALIH.xyz b/examples/data/AJALIH/AJALIH.xyz new file mode 100644 index 00000000..d54ef902 --- /dev/null +++ b/examples/data/AJALIH/AJALIH.xyz @@ -0,0 +1,54 @@ +52 +0 5 +Fe 0.14005 -0.96028 0.24860 +Br 0.04760 -2.71770 -1.35052 +Br 0.51098 -1.66925 2.48994 +P -1.67045 0.64630 0.04154 +P 1.49137 1.00407 -0.30691 +N -0.93908 2.01059 -0.66228 +N 0.40553 2.31997 -0.34154 +H 0.45433 2.85659 0.53275 +C -2.55204 1.05118 1.62253 +H -2.90953 0.06097 1.96346 +C -1.54412 1.56608 2.63497 +H -2.01575 1.68908 3.62514 +H -1.15822 2.55927 2.33684 +H -0.69342 0.87423 2.74906 +C -3.72734 2.01525 1.48799 +H -4.18847 2.18853 2.47612 +H -4.51900 1.63988 0.81933 +H -3.39664 2.99655 1.10653 +C -3.00694 0.25147 -1.15704 +H -3.73205 1.08518 -1.13859 +C -2.44534 0.09384 -2.58396 +H -3.26643 -0.15943 -3.27617 +H -1.70660 -0.72376 -2.61226 +H -1.95853 1.01106 -2.94640 +C -3.71205 -1.03192 -0.70123 +H -4.50441 -1.30055 -1.42033 +H -4.18484 -0.92853 0.28944 +H -2.99492 -1.86941 -0.65824 +C -1.63840 3.16764 -1.22300 +H -1.09847 3.52187 -2.11776 +H -1.70279 4.00781 -0.50205 +H -2.66091 2.88608 -1.51156 +C 2.68323 1.67170 0.94188 +H 2.01024 1.86959 1.79906 +C 3.70079 0.62535 1.40845 +H 4.24437 1.00759 2.28929 +H 4.44836 0.40440 0.63077 +H 3.20072 -0.31373 1.69785 +C 3.36116 2.98145 0.51065 +H 3.92004 3.41133 1.35970 +H 2.64130 3.73739 0.15615 +H 4.08532 2.80049 -0.30140 +C 2.31022 1.03631 -1.96046 +H 2.77156 2.03284 -2.07646 +C 3.35556 -0.07419 -2.02537 +H 3.75174 -0.15693 -3.05216 +H 2.90140 -1.04685 -1.76654 +H 4.21170 0.09757 -1.35527 +C 1.26293 0.80806 -3.03506 +H 1.73652 0.82147 -4.03221 +H 0.47748 1.58087 -3.02229 +H 0.77939 -0.17371 -2.89981 diff --git a/examples/data/AJALIH/AJALIH_5_SPE.densities b/examples/data/AJALIH/AJALIH_5_SPE.densities new file mode 100644 index 00000000..bb835cf7 Binary files /dev/null and b/examples/data/AJALIH/AJALIH_5_SPE.densities differ diff --git a/examples/data/ZOFDAC_6_SPE.densities b/examples/data/AJALIH/AJALIH_5_SPE.gbw similarity index 57% rename from examples/data/ZOFDAC_6_SPE.densities rename to examples/data/AJALIH/AJALIH_5_SPE.gbw index ab8d6c45..984bf720 100644 Binary files a/examples/data/ZOFDAC_6_SPE.densities and b/examples/data/AJALIH/AJALIH_5_SPE.gbw differ diff --git a/examples/data/AJALIH/AJALIH_5_SPE.out b/examples/data/AJALIH/AJALIH_5_SPE.out new file mode 100644 index 00000000..d7b3eeb3 --- /dev/null +++ b/examples/data/AJALIH/AJALIH_5_SPE.out @@ -0,0 +1,4887 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.3 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 5.1.0 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED + Core in use : Zen + Copyright (c) 2011-2014, The OpenBLAS Project + + + + +*************************************** +The coordinates will be read from file: AJALIH.xyz +*************************************** + + +Your calculation utilizes the atom-pairwise dispersion correction +with the Becke-Johnson damping scheme (D3BJ) +Cite in your paper: +S.Grimme, S.Ehrlich, L.Goerigk, J Comput Chem, (2011), 32, 1456–1465 +S.Grimme, J.Antony, S.Ehrlich and H.Krieg, J.Chem.Phys., 132, (2010), 154104 + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-TZVP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +----- AuxJ basis set information ----- +Your calculation utilizes the auxiliary basis: def2/J + F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: your system is open-shell and RHF/RKS was chosen + ===> : WILL SWITCH to UHF/UKS + + +INFO : the flag for use of the SHARK integral package has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = AJALIH_5_SPE.inp +| 1> ! TPSSh D3BJ RIJCOSX def2-TZVP def2/J Slowconv Hirshfeld +| 2> %PAL NPROCS 64 END +| 3> %scf +| 4> MaxIter 1500 +| 5> SOSCFStart 0.00033 +| 6> end +| 7> +| 8> *xyzfile 0 5 AJALIH.xyz +| 9> +| 10> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + Fe 0.140050 -0.960280 0.248600 + Br 0.047600 -2.717700 -1.350520 + Br 0.510980 -1.669250 2.489940 + P -1.670450 0.646300 0.041540 + P 1.491370 1.004070 -0.306910 + N -0.939080 2.010590 -0.662280 + N 0.405530 2.319970 -0.341540 + H 0.454330 2.856590 0.532750 + C -2.552040 1.051180 1.622530 + H -2.909530 0.060970 1.963460 + C -1.544120 1.566080 2.634970 + H -2.015750 1.689080 3.625140 + H -1.158220 2.559270 2.336840 + H -0.693420 0.874230 2.749060 + C -3.727340 2.015250 1.487990 + H -4.188470 2.188530 2.476120 + H -4.519000 1.639880 0.819330 + H -3.396640 2.996550 1.106530 + C -3.006940 0.251470 -1.157040 + H -3.732050 1.085180 -1.138590 + C -2.445340 0.093840 -2.583960 + H -3.266430 -0.159430 -3.276170 + H -1.706600 -0.723760 -2.612260 + H -1.958530 1.011060 -2.946400 + C -3.712050 -1.031920 -0.701230 + H -4.504410 -1.300550 -1.420330 + H -4.184840 -0.928530 0.289440 + H -2.994920 -1.869410 -0.658240 + C -1.638400 3.167640 -1.223000 + H -1.098470 3.521870 -2.117760 + H -1.702790 4.007810 -0.502050 + H -2.660910 2.886080 -1.511560 + C 2.683230 1.671700 0.941880 + H 2.010240 1.869590 1.799060 + C 3.700790 0.625350 1.408450 + H 4.244370 1.007590 2.289290 + H 4.448360 0.404400 0.630770 + H 3.200720 -0.313730 1.697850 + C 3.361160 2.981450 0.510650 + H 3.920040 3.411330 1.359700 + H 2.641300 3.737390 0.156150 + H 4.085320 2.800490 -0.301400 + C 2.310220 1.036310 -1.960460 + H 2.771560 2.032840 -2.076460 + C 3.355560 -0.074190 -2.025370 + H 3.751740 -0.156930 -3.052160 + H 2.901400 -1.046850 -1.766540 + H 4.211700 0.097570 -1.355270 + C 1.262930 0.808060 -3.035060 + H 1.736520 0.821470 -4.032210 + H 0.477480 1.580870 -3.022290 + H 0.779390 -0.173710 -2.899810 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 Fe 26.0000 0 55.850 0.264656 -1.814666 0.469786 + 1 Br 35.0000 0 79.900 0.089951 -5.135709 -2.552113 + 2 Br 35.0000 0 79.900 0.965612 -3.154425 4.705305 + 3 P 15.0000 0 30.974 -3.156693 1.221330 0.078499 + 4 P 15.0000 0 30.974 2.818281 1.897417 -0.579976 + 5 N 7.0000 0 14.007 -1.774604 3.799464 -1.251528 + 6 N 7.0000 0 14.007 0.766341 4.384108 -0.645417 + 7 H 1.0000 0 1.008 0.858559 5.398173 1.006752 + 8 C 6.0000 0 12.011 -4.822657 1.986442 3.066137 + 9 H 1.0000 0 1.008 -5.498215 0.115217 3.710402 + 10 C 6.0000 0 12.011 -2.917964 2.959462 4.979372 + 11 H 1.0000 0 1.008 -3.809215 3.191899 6.850522 + 12 H 1.0000 0 1.008 -2.188719 4.836319 4.415988 + 13 H 1.0000 0 1.008 -1.310374 1.652055 5.194971 + 14 C 6.0000 0 12.011 -7.043652 3.808271 2.811894 + 15 H 1.0000 0 1.008 -7.915061 4.135722 4.679189 + 16 H 1.0000 0 1.008 -8.539672 3.098924 1.548309 + 17 H 1.0000 0 1.008 -6.418719 5.662659 2.091039 + 18 C 6.0000 0 12.011 -5.682293 0.475209 -2.186489 + 19 H 1.0000 0 1.008 -7.052552 2.050693 -2.151623 + 20 C 6.0000 0 12.011 -4.621023 0.177332 -4.882977 + 21 H 1.0000 0 1.008 -6.172658 -0.301279 -6.191064 + 22 H 1.0000 0 1.008 -3.225007 -1.367708 -4.936456 + 23 H 1.0000 0 1.008 -3.701085 1.910627 -5.567889 + 24 C 6.0000 0 12.011 -7.014758 -1.950046 -1.325133 + 25 H 1.0000 0 1.008 -8.512101 -2.457683 -2.684035 + 26 H 1.0000 0 1.008 -7.908202 -1.754667 0.546962 + 27 H 1.0000 0 1.008 -5.659579 -3.532673 -1.243893 + 28 C 6.0000 0 12.011 -3.096127 5.985972 -2.311135 + 29 H 1.0000 0 1.008 -2.075807 6.655370 -4.001986 + 30 H 1.0000 0 1.008 -3.217807 7.573663 -0.948737 + 31 H 1.0000 0 1.008 -5.028391 5.453901 -2.856434 + 32 C 6.0000 0 12.011 5.070570 3.159055 1.779895 + 33 H 1.0000 0 1.008 3.798803 3.533013 3.399731 + 34 C 6.0000 0 12.011 6.993480 1.181740 2.661585 + 35 H 1.0000 0 1.008 8.020697 1.904069 4.326131 + 36 H 1.0000 0 1.008 8.406182 0.764205 1.191983 + 37 H 1.0000 0 1.008 6.048484 -0.592864 3.208472 + 38 C 6.0000 0 12.011 6.351672 5.634124 0.964989 + 39 H 1.0000 0 1.008 7.407802 6.446479 2.569461 + 40 H 1.0000 0 1.008 4.991334 7.062644 0.295081 + 41 H 1.0000 0 1.008 7.720136 5.292159 -0.569563 + 42 C 6.0000 0 12.011 4.365683 1.958342 -3.704732 + 43 H 1.0000 0 1.008 5.237489 3.841511 -3.923941 + 44 C 6.0000 0 12.011 6.341089 -0.140199 -3.827395 + 45 H 1.0000 0 1.008 7.089761 -0.296555 -5.767747 + 46 H 1.0000 0 1.008 5.482851 -1.978260 -3.338277 + 47 H 1.0000 0 1.008 7.958960 0.184381 -2.561089 + 48 C 6.0000 0 12.011 2.386592 1.527012 -5.735432 + 49 H 1.0000 0 1.008 3.281547 1.552353 -7.619773 + 50 H 1.0000 0 1.008 0.902306 2.987411 -5.711300 + 51 H 1.0000 0 1.008 1.472834 -0.328264 -5.479847 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + Fe 0 0 0 0.000000000000 0.00000000 0.00000000 + Br 1 0 0 2.377868127820 0.00000000 0.00000000 + Br 1 2 0 2.379880778821 114.78671518 0.00000000 + P 1 2 3 2.429379219060 113.73241454 227.43649322 + P 1 2 3 2.448127452769 117.50889906 134.09761416 + N 4 1 2 1.700456372095 104.20072547 254.80517459 + N 6 4 1 1.416533156725 119.32582981 326.20902948 + H 7 6 4 1.026998280670 110.60862809 275.98544973 + C 4 1 2 1.854901108577 115.20786365 131.11380519 + H 9 4 1 1.106593063913 102.75693112 302.28293480 + C 9 4 1 1.518571529432 109.07526128 56.94288838 + H 11 9 4 1.103630592997 110.62881567 187.46335421 + H 11 9 4 1.106447776897 110.86761789 69.03968503 + H 11 9 4 1.102435231930 111.61568505 307.58554133 + C 9 4 1 1.526060964215 115.39049244 182.44906399 + H 15 9 4 1.104114003262 109.99246977 179.65845572 + H 15 9 4 1.102149893662 113.04912265 59.81770045 + H 15 9 4 1.103550593131 111.18851004 298.19121898 + C 4 1 2 1.838121395719 117.09040304 7.06109635 + H 19 4 1 1.105077951413 107.70717401 180.95961988 + C 19 4 1 1.541538991820 111.14071316 300.74294536 + H 21 19 4 1.103398914763 109.45512999 179.02676329 + H 21 19 4 1.102273758011 110.10684567 60.20466790 + H 21 19 4 1.099836014186 112.39641776 299.41284111 + C 19 4 1 1.533633841665 108.67766216 63.07327899 + H 25 19 4 1.103223121812 109.89219086 181.29187936 + H 25 19 4 1.102563796385 112.68886343 61.44568840 + H 25 19 4 1.103409750319 110.36038306 300.16942984 + C 6 4 1 1.463632495984 125.96673378 167.98659449 + H 29 6 4 1.103448573972 109.30724659 217.07244104 + H 29 6 4 1.108963752113 112.18542266 97.05244357 + H 29 6 4 1.099122198529 110.03307283 336.66212055 + C 5 1 2 1.850874533997 119.45743698 227.85333263 + H 33 5 1 1.107625182361 101.26411745 302.88784403 + C 33 5 1 1.532306836440 112.75237523 56.71672755 + H 35 33 5 1.103388299557 109.49154750 191.53799234 + H 35 33 5 1.101120333933 111.88978905 72.59914305 + H 35 33 5 1.102584967837 111.12059100 310.75132005 + C 33 5 1 1.536552459339 113.71726379 185.60819795 + H 39 33 5 1.103643770109 109.84837892 170.39527882 + H 39 33 5 1.102412787117 112.74608398 49.74316583 + H 39 33 5 1.102986595431 110.88188337 288.85931339 + C 5 1 2 1.845476183157 117.53232220 2.21342811 + H 43 5 1 1.104247543126 107.17339044 173.68773775 + C 43 5 1 1.526485923191 109.22278735 294.57874500 + H 45 43 5 1.103676675526 109.87183163 172.11858178 + H 45 43 5 1.104229029731 110.43761535 53.77613715 + H 45 43 5 1.100686698021 113.15649920 292.13428076 + C 43 5 1 1.517787721192 109.00092712 54.12108206 + H 49 43 5 1.103981629693 109.97810277 180.15486347 + H 49 43 5 1.101966456613 112.21921728 60.01048741 + H 49 43 5 1.102712939527 110.46416585 299.32452656 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + Fe 0 0 0 0.000000000000 0.00000000 0.00000000 + Br 1 0 0 4.493519544159 0.00000000 0.00000000 + Br 1 2 0 4.497322903354 114.78671518 0.00000000 + P 1 2 3 4.590861399463 113.73241454 227.43649322 + P 1 2 3 4.626290426667 117.50889906 134.09761416 + N 4 1 2 3.213396845942 104.20072547 254.80517459 + N 6 4 1 2.676859725828 119.32582981 326.20902948 + H 7 6 4 1.940745490475 110.60862809 275.98544973 + C 4 1 2 3.505255100717 115.20786365 131.11380519 + H 9 4 1 2.091157832492 102.75693112 302.28293480 + C 9 4 1 2.869684305396 109.07526128 56.94288838 + H 11 9 4 2.085559573782 110.62881567 187.46335421 + H 11 9 4 2.090883279821 110.86761789 69.03968503 + H 11 9 4 2.083300668733 111.61568505 307.58554133 + C 9 4 1 2.883837286034 115.39049244 182.44906399 + H 15 9 4 2.086473086793 109.99246977 179.65845572 + H 15 9 4 2.082761457552 113.04912265 59.81770045 + H 15 9 4 2.085408395944 111.18851004 298.19121898 + C 4 1 2 3.473546038810 117.09040304 7.06109635 + H 19 4 1 2.088294684806 107.70717401 180.95961988 + C 19 4 1 2.913086519300 111.14071316 300.74294536 + H 21 19 4 2.085121765368 109.45512999 179.02676329 + H 21 19 4 2.082995527249 110.10684567 60.20466790 + H 21 19 4 2.078388859035 112.39641776 299.41284111 + C 19 4 1 2.898147950460 108.67766216 63.07327899 + H 25 19 4 2.084789564834 109.89219086 181.29187936 + H 25 19 4 2.083543620345 112.68886343 61.44568840 + H 25 19 4 2.085142241602 110.36038306 300.16942984 + C 6 4 1 2.765864578117 125.96673378 167.98659449 + H 29 6 4 2.085215607672 109.30724659 217.07244104 + H 29 6 4 2.095637783939 112.18542266 97.05244357 + H 29 6 4 2.077039942934 110.03307283 336.66212055 + C 5 1 2 3.497645977504 119.45743698 227.85333263 + H 33 5 1 2.093108253697 101.26411745 302.88784403 + C 33 5 1 2.895640274006 112.75237523 56.71672755 + H 35 33 5 2.085101705536 109.49154750 191.53799234 + H 35 33 5 2.080815871625 111.88978905 72.59914305 + H 35 33 5 2.083583628590 111.12059100 310.75132005 + C 33 5 1 2.903663338553 113.71726379 185.60819795 + H 39 33 5 2.085584474914 109.84837892 170.39527882 + H 39 33 5 2.083258254185 112.74608398 49.74316583 + H 39 33 5 2.084342594750 110.88188337 288.85931339 + C 5 1 2 3.487444572841 117.53232220 2.21342811 + H 43 5 1 2.086725440564 107.17339044 173.68773775 + C 43 5 1 2.884640342117 109.22278735 294.57874500 + H 45 43 5 2.085646657141 109.87183163 172.11858178 + H 45 43 5 2.086690455317 110.43761535 53.77613715 + H 45 43 5 2.079996418509 113.15649920 292.13428076 + C 43 5 1 2.868203122481 109.00092712 54.12108206 + H 49 43 5 2.086222937000 109.97810277 180.15486347 + H 49 43 5 2.082414811766 112.21921728 60.01048741 + H 49 43 5 2.083825460037 110.46416585 299.32452656 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 6 groups of distinct atoms + + Group 1 Type Fe : 17s11p7d1f contracted to 6s4p4d1f pattern {842111/6311/4111/1} + Group 2 Type Br : 17s13p8d1f contracted to 6s5p4d1f pattern {842111/64111/5111/1} + Group 3 Type P : 14s9p3d1f contracted to 5s5p2d1f pattern {73211/51111/21/1} + Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} + Group 5 Type H : 5s1p contracted to 3s1p pattern {311/1} + Group 6 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} + +Atom 0Fe basis set group => 1 +Atom 1Br basis set group => 2 +Atom 2Br basis set group => 2 +Atom 3P basis set group => 3 +Atom 4P basis set group => 3 +Atom 5N basis set group => 4 +Atom 6N basis set group => 4 +Atom 7H basis set group => 5 +Atom 8C basis set group => 6 +Atom 9H basis set group => 5 +Atom 10C basis set group => 6 +Atom 11H basis set group => 5 +Atom 12H basis set group => 5 +Atom 13H basis set group => 5 +Atom 14C basis set group => 6 +Atom 15H basis set group => 5 +Atom 16H basis set group => 5 +Atom 17H basis set group => 5 +Atom 18C basis set group => 6 +Atom 19H basis set group => 5 +Atom 20C basis set group => 6 +Atom 21H basis set group => 5 +Atom 22H basis set group => 5 +Atom 23H basis set group => 5 +Atom 24C basis set group => 6 +Atom 25H basis set group => 5 +Atom 26H basis set group => 5 +Atom 27H basis set group => 5 +Atom 28C basis set group => 6 +Atom 29H basis set group => 5 +Atom 30H basis set group => 5 +Atom 31H basis set group => 5 +Atom 32C basis set group => 6 +Atom 33H basis set group => 5 +Atom 34C basis set group => 6 +Atom 35H basis set group => 5 +Atom 36H basis set group => 5 +Atom 37H basis set group => 5 +Atom 38C basis set group => 6 +Atom 39H basis set group => 5 +Atom 40H basis set group => 5 +Atom 41H basis set group => 5 +Atom 42C basis set group => 6 +Atom 43H basis set group => 5 +Atom 44C basis set group => 6 +Atom 45H basis set group => 5 +Atom 46H basis set group => 5 +Atom 47H basis set group => 5 +Atom 48C basis set group => 6 +Atom 49H basis set group => 5 +Atom 50H basis set group => 5 +Atom 51H basis set group => 5 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 6 groups of distinct atoms + + Group 1 Type Fe : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} + Group 2 Type Br : 19s5p5d3f1g contracted to 8s4p3d2f1g pattern {121111111/2111/311/21/1} + Group 3 Type P : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} + Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 5 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + Group 6 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + +Atom 0Fe basis set group => 1 +Atom 1Br basis set group => 2 +Atom 2Br basis set group => 2 +Atom 3P basis set group => 3 +Atom 4P basis set group => 3 +Atom 5N basis set group => 4 +Atom 6N basis set group => 4 +Atom 7H basis set group => 5 +Atom 8C basis set group => 6 +Atom 9H basis set group => 5 +Atom 10C basis set group => 6 +Atom 11H basis set group => 5 +Atom 12H basis set group => 5 +Atom 13H basis set group => 5 +Atom 14C basis set group => 6 +Atom 15H basis set group => 5 +Atom 16H basis set group => 5 +Atom 17H basis set group => 5 +Atom 18C basis set group => 6 +Atom 19H basis set group => 5 +Atom 20C basis set group => 6 +Atom 21H basis set group => 5 +Atom 22H basis set group => 5 +Atom 23H basis set group => 5 +Atom 24C basis set group => 6 +Atom 25H basis set group => 5 +Atom 26H basis set group => 5 +Atom 27H basis set group => 5 +Atom 28C basis set group => 6 +Atom 29H basis set group => 5 +Atom 30H basis set group => 5 +Atom 31H basis set group => 5 +Atom 32C basis set group => 6 +Atom 33H basis set group => 5 +Atom 34C basis set group => 6 +Atom 35H basis set group => 5 +Atom 36H basis set group => 5 +Atom 37H basis set group => 5 +Atom 38C basis set group => 6 +Atom 39H basis set group => 5 +Atom 40H basis set group => 5 +Atom 41H basis set group => 5 +Atom 42C basis set group => 6 +Atom 43H basis set group => 5 +Atom 44C basis set group => 6 +Atom 45H basis set group => 5 +Atom 46H basis set group => 5 +Atom 47H basis set group => 5 +Atom 48C basis set group => 6 +Atom 49H basis set group => 5 +Atom 50H basis set group => 5 +Atom 51H basis set group => 5 + + + ************************************************************ + * Program running with 64 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file AJALIH_5_SPE.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 52 +Number of basis functions ... 872 +Number of shells ... 366 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 1394 + # of shells in Aux-J ... 478 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 1.000000e-10 +Primitive cut-off ... 1.000000e-11 +Primitive pair pre-selection threshold ... 1.000000e-11 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 366 +Organizing shell pair data ... done ( 1.3 sec) +Shell pair information +Total number of shell pairs ... 67161 +Shell pairs after pre-screening ... 47334 +Total number of primitive shell pairs ... 218819 +Primitive shell pairs kept ... 96922 + la=0 lb=0: 13899 shell pairs + la=1 lb=0: 14178 shell pairs + la=1 lb=1: 3701 shell pairs + la=2 lb=0: 6494 shell pairs + la=2 lb=1: 3374 shell pairs + la=2 lb=2: 821 shell pairs + la=3 lb=0: 2646 shell pairs + la=3 lb=1: 1410 shell pairs + la=3 lb=2: 662 shell pairs + la=3 lb=3: 149 shell pairs + +Calculating one electron integrals ... done ( 0.1 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 4054.696254121859 Eh + +SHARK setup successfully completed in 2.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 69.9 MB + + + ************************************************************ + * Program running with 64 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... TPSS + Correlation Functional Correlation .... TPSS + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.100000 + Scaling of DF-GGA-X ScalDFX .... 0.900000 + Scaling of DF-GGA-C ScalDFC .... 1.000000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 5.200000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 1394 + RIJ-COSX (HFX calculated with COS-X)).... on + + +General Settings: + Integral files IntName .... AJALIH_5_SPE + Hartree-Fock type HFTyp .... UHF + Total Charge Charge .... 0 + Multiplicity Mult .... 5 + Number of Electrons NEL .... 250 + Basis Dimension Dim .... 872 + Nuclear Repulsion ENuc .... 4054.6962541219 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 0 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 20 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 16 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold I (grad. norm) .... 5.000e-05 + Converg. threshold II (energy diff.) .... 1.000e-06 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 0.010 + NR start threshold (gradient norm) .... 0.001 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Orbital update algorithm .... Taylor + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Quad. conv. algorithm .... NR + SOSCF CNVSOSCF .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0000 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.8500 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.0300 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 1500 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.187e-04 +Time for diagonalization ... 0.143 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.139 sec +Total time needed ... 0.287 sec + +Time for model grid setup = 0.238 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.2 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 249.987588367 + EX = -366.904033437 + EC = -9.882246770 + EX+EC = -376.786280207 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.8 sec) + ------------------ +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 237023 +Total number of batches ... 3727 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4558 +Time for grid setup = 1.140 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 29474 +Total number of batches ... 487 +Average number of points per batch ... 60 +Average number of grid points per atom ... 567 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 60556 +Total number of batches ... 971 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1165 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 132098 +Total number of batches ... 2090 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2540 +UseSFitting ... on + +Time for X-Grid setup = 1.276 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -7718.5652013167 0.000000000000 0.02406219 0.00015838 0.0913297 0.8500 + 1 -7718.7537397451 -0.188538428401 0.02020405 0.00015585 0.0647958 0.8500 + ***Turning on DIIS*** + 2 -7718.8637380911 -0.109998345984 0.01304625 0.00011654 0.0457493 0.8500 + 3 -7718.9321869834 -0.068448892275 0.00812446 0.00007291 0.0543336 0.8500 + 4 -7718.9850672443 -0.052880260962 0.00554954 0.00005173 0.0365569 0.8500 + 5 -7719.0259409652 -0.040873720895 0.03791379 0.00028164 0.0280224 0.0000 + 6 -7719.2401157969 -0.214174831638 0.01529020 0.00005311 0.0120665 0.0000 + 7 -7719.2410980947 -0.000982297839 0.00443888 0.00002609 0.0145723 0.0000 + 8 -7719.2421734895 -0.001075394822 0.00637749 0.00001919 0.0060287 0.0000 + 9 -7719.2424646398 -0.000291150297 0.00335002 0.00001113 0.0010634 0.0000 + 10 -7719.2425697761 -0.000105136259 0.00113999 0.00000606 0.0006381 0.0000 + *** Restarting incremental Fock matrix formation *** + *** Resetting DIIS *** + 11 -7719.2426085404 -0.000038764321 0.00059356 0.00000360 0.0004361 0.0000 + 12 -7719.2426209873 -0.000012446871 0.00059169 0.00000237 0.0007841 0.0000 + 13 -7719.2426295861 -0.000008598804 0.00047990 0.00000178 0.0003571 0.0000 + 14 -7719.2426339042 -0.000004318120 0.00051279 0.00000174 0.0004240 0.0000 + 15 -7719.2426379942 -0.000004089995 0.00047078 0.00000129 0.0002957 0.0000 + 16 -7719.2426407845 -0.000002790280 0.00043037 0.00000108 0.0002615 0.0000 + 17 -7719.2426421973 -0.000001412795 0.00045539 0.00000113 0.0002300 0.0000 + 18 -7719.2426440459 -0.000001848627 0.00039360 0.00000096 0.0002024 0.0000 + 19 -7719.2426453767 -0.000001330855 0.00040629 0.00000101 0.0001735 0.0000 + 20 -7719.2426460758 -0.000000699079 0.00025091 0.00000063 0.0001475 0.0000 + 21 -7719.2426468403 -0.000000764503 0.00042540 0.00000109 0.0001226 0.0000 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 22 CYCLES * + ***************************************************** + +Old exchange energy = -37.096589473 Eh +New exchange energy = -37.096503369 Eh +Exchange energy change after final integration = 0.000086104 Eh +Total energy after final integration = -7719.242561165 Eh +Final COS-X integration done in = 4.774 sec + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -7719.24256116 Eh -210051.26889 eV + +Components: +Nuclear Repulsion : 4054.69625412 Eh 110333.89434 eV +Electronic Energy : -11773.93881529 Eh -320385.16323 eV +One Electron Energy: -18788.83887919 Eh -511270.29838 eV +Two Electron Energy: 7014.90006390 Eh 190885.13515 eV +Max COSX asymmetry : 0.00000557 Eh 0.00015 eV + +Virial components: +Potential Energy : -15424.12364839 Eh -419711.74221 eV +Kinetic Energy : 7704.88108723 Eh 209660.47332 eV +Virial Ratio : 2.00186394 + + +DFT components: +N(Alpha) : 127.000133372245 electrons +N(Beta) : 123.000132953228 electrons +N(Total) : 250.000266325473 electrons +E(X) : -334.530291261352 Eh +E(C) : -9.848139111591 Eh +E(XC) : -344.378430372944 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.2840e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-05 + Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-06 + Last DIIS Error ... 1.6257e-04 Tolerance : 1.0000e-06 + + **** THE GBW FILE WAS UPDATED (AJALIH_5_SPE.gbw) **** + **** DENSITY AJALIH_5_SPE.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (AJALIH_5_SPE.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Warning: in a DFT calculation there is little theoretical justification to + calculate as in Hartree-Fock theory. We will do it anyways + but you should keep in mind that the values have only limited relevance + +Expectation value of : 6.021928 +Ideal value S*(S+1) for S=2.0 : 6.000000 +Deviation : 0.021928 + + **** THE GBW FILE WAS UPDATED (AJALIH_5_SPE.gbw) **** + **** DENSITY AJALIH_5_SPE.scfp WAS UPDATED **** +---------------- +ORBITAL ENERGIES +---------------- + SPIN UP ORBITALS + NO OCC E(Eh) E(eV) + 0 1.0000 -482.493316 -13129.3106 + 1 1.0000 -482.493208 -13129.3077 + 2 1.0000 -255.860724 -6962.3243 + 3 1.0000 -76.959615 -2094.1776 + 4 1.0000 -76.957632 -2094.1236 + 5 1.0000 -62.206891 -1692.7355 + 6 1.0000 -62.206833 -1692.7340 + 7 1.0000 -55.991450 -1523.6048 + 8 1.0000 -55.991401 -1523.6035 + 9 1.0000 -55.990833 -1523.5880 + 10 1.0000 -55.990807 -1523.5873 + 11 1.0000 -55.990789 -1523.5868 + 12 1.0000 -55.990655 -1523.5832 + 13 1.0000 -29.908759 -813.8587 + 14 1.0000 -25.755240 -700.8357 + 15 1.0000 -25.734477 -700.2707 + 16 1.0000 -25.729548 -700.1366 + 17 1.0000 -14.301180 -389.1549 + 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3.473543 94.5199 + 698 0.0000 3.479270 94.6758 + 699 0.0000 3.490929 94.9930 + 700 0.0000 3.493258 95.0564 + 701 0.0000 3.502474 95.3072 + 702 0.0000 3.511853 95.5624 + 703 0.0000 3.518178 95.7345 + 704 0.0000 3.524738 95.9130 + 705 0.0000 3.532189 96.1157 + 706 0.0000 3.545833 96.4870 + 707 0.0000 3.554036 96.7102 + 708 0.0000 3.558052 96.8195 + 709 0.0000 3.574765 97.2743 + 710 0.0000 3.579042 97.3907 + 711 0.0000 3.591781 97.7373 + 712 0.0000 3.607778 98.1726 + 713 0.0000 3.613401 98.3256 + 714 0.0000 3.616760 98.4170 + 715 0.0000 3.622141 98.5635 + 716 0.0000 3.626846 98.6915 + 717 0.0000 3.634265 98.8934 + 718 0.0000 3.641428 99.0883 + 719 0.0000 3.642256 99.1108 + 720 0.0000 3.655015 99.4580 + 721 0.0000 3.659389 99.5770 + 722 0.0000 3.668218 99.8173 + 723 0.0000 3.673985 99.9742 + 724 0.0000 3.681832 100.1877 + 725 0.0000 3.692935 100.4899 + 726 0.0000 3.696910 100.5980 + 727 0.0000 3.699624 100.6719 + 728 0.0000 3.712360 101.0185 + 729 0.0000 3.720160 101.2307 + 730 0.0000 3.740308 101.7789 + 731 0.0000 3.750288 102.0505 + 732 0.0000 3.756705 102.2251 + 733 0.0000 3.781501 102.8999 + 734 0.0000 3.806802 103.5883 + 735 0.0000 3.819086 103.9226 + 736 0.0000 3.831134 104.2505 + 737 0.0000 3.845506 104.6415 + 738 0.0000 3.859372 105.0189 + 739 0.0000 3.866240 105.2057 + 740 0.0000 3.878485 105.5390 + 741 0.0000 3.886937 105.7689 + 742 0.0000 3.903172 106.2107 + 743 0.0000 3.915748 106.5529 + 744 0.0000 3.934527 107.0639 + 745 0.0000 3.942031 107.2681 + 746 0.0000 3.955784 107.6424 + 747 0.0000 3.989811 108.5683 + 748 0.0000 4.002728 108.9198 + 749 0.0000 4.004585 108.9703 + 750 0.0000 4.021252 109.4238 + 751 0.0000 4.025830 109.5484 + 752 0.0000 4.034649 109.7884 + 753 0.0000 4.038934 109.9050 + 754 0.0000 4.045425 110.0816 + 755 0.0000 4.048126 110.1551 + 756 0.0000 4.059887 110.4751 + 757 0.0000 4.067348 110.6782 + 758 0.0000 4.070093 110.7528 + 759 0.0000 4.077954 110.9668 + 760 0.0000 4.083076 111.1061 + 761 0.0000 4.091827 111.3443 + 762 0.0000 4.104491 111.6889 + 763 0.0000 4.110785 111.8602 + 764 0.0000 4.120585 112.1268 + 765 0.0000 4.130890 112.4072 + 766 0.0000 4.134412 112.5031 + 767 0.0000 4.140923 112.6802 + 768 0.0000 4.145713 112.8106 + 769 0.0000 4.147556 112.8607 + 770 0.0000 4.158957 113.1710 + 771 0.0000 4.164800 113.3300 + 772 0.0000 4.166268 113.3699 + 773 0.0000 4.179661 113.7344 + 774 0.0000 4.186519 113.9210 + 775 0.0000 4.196542 114.1937 + 776 0.0000 4.200281 114.2955 + 777 0.0000 4.205810 114.4459 + 778 0.0000 4.217820 114.7727 + 779 0.0000 4.225292 114.9760 + 780 0.0000 4.248767 115.6148 + 781 0.0000 4.259784 115.9146 + 782 0.0000 4.270059 116.1942 + 783 0.0000 4.280631 116.4819 + 784 0.0000 4.319929 117.5512 + 785 0.0000 4.330676 117.8437 + 786 0.0000 4.343378 118.1893 + 787 0.0000 4.352141 118.4278 + 788 0.0000 4.359475 118.6274 + 789 0.0000 4.360479 118.6547 + 790 0.0000 4.373858 119.0187 + 791 0.0000 4.386034 119.3500 + 792 0.0000 4.408482 119.9609 + 793 0.0000 4.416494 120.1789 + 794 0.0000 4.427399 120.4756 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0.0000 4.900276 133.3433 + 828 0.0000 4.915484 133.7571 + 829 0.0000 4.927064 134.0722 + 830 0.0000 4.937154 134.3468 + 831 0.0000 4.947737 134.6348 + 832 0.0000 4.962007 135.0231 + 833 0.0000 5.004973 136.1922 + 834 0.0000 5.029532 136.8605 + 835 0.0000 5.043246 137.2337 + 836 0.0000 5.120303 139.3305 + 837 0.0000 5.149670 140.1297 + 838 0.0000 5.255164 143.0003 + 839 0.0000 5.313417 144.5854 + 840 0.0000 5.367371 146.0536 + 841 0.0000 5.417039 147.4051 + 842 0.0000 5.508369 149.8904 + 843 0.0000 5.716865 155.5638 + 844 0.0000 5.804781 157.9561 + 845 0.0000 5.875796 159.8885 + 846 0.0000 6.817348 185.5095 + 847 0.0000 7.519764 204.6232 + 848 0.0000 7.547963 205.3905 + 849 0.0000 7.678332 208.9380 + 850 0.0000 7.769843 211.4282 + 851 0.0000 7.842256 213.3986 + 852 0.0000 7.888831 214.6660 + 853 0.0000 7.918428 215.4714 + 854 0.0000 7.950439 216.3424 + 855 0.0000 15.734199 428.1493 + 856 0.0000 15.814157 430.3251 + 857 0.0000 22.372607 608.7896 + 858 0.0000 22.380363 609.0006 + 859 0.0000 22.385200 609.1323 + 860 0.0000 22.401921 609.5873 + 861 0.0000 22.419676 610.0704 + 862 0.0000 22.432778 610.4269 + 863 0.0000 22.453217 610.9831 + 864 0.0000 22.461335 611.2040 + 865 0.0000 22.528707 613.0373 + 866 0.0000 22.593273 614.7942 + 867 0.0000 22.619317 615.5029 + 868 0.0000 22.639691 616.0573 + 869 0.0000 22.679415 617.1382 + 870 0.0000 32.251282 877.6020 + 871 0.0000 32.602310 887.1540 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +-------------------------------------------- +MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS +-------------------------------------------- + 0 Fe: 0.283625 3.600842 + 1 Br: -0.469242 0.152498 + 2 Br: -0.470486 0.161275 + 3 P : 0.297075 0.024122 + 4 P : 0.319160 0.020933 + 5 N : -0.153274 -0.000556 + 6 N : -0.336799 -0.003061 + 7 H : 0.218730 -0.000298 + 8 C : -0.044319 0.008793 + 9 H : 0.108002 -0.000443 + 10 C : -0.389991 0.001329 + 11 H : 0.121191 -0.000375 + 12 H : 0.086873 -0.000129 + 13 H : 0.168207 -0.000575 + 14 C : -0.379361 0.001956 + 15 H : 0.124084 0.001739 + 16 H : 0.134847 -0.000146 + 17 H : 0.118293 -0.000028 + 18 C : -0.132048 0.002330 + 19 H : 0.092078 0.004285 + 20 C : -0.335719 0.000055 + 21 H : 0.116375 -0.000335 + 22 H : 0.148067 -0.000248 + 23 H : 0.119847 0.000029 + 24 C : -0.375043 0.002409 + 25 H : 0.116622 0.000137 + 26 H : 0.124796 -0.000235 + 27 H : 0.165907 -0.000690 + 28 C : -0.285701 -0.001202 + 29 H : 0.134194 0.000387 + 30 H : 0.111671 0.000674 + 31 H : 0.146095 0.000016 + 32 C : -0.117849 0.004857 + 33 H : 0.096522 -0.000401 + 34 C : -0.360354 0.001974 + 35 H : 0.115128 0.000019 + 36 H : 0.102812 -0.000189 + 37 H : 0.174113 -0.000459 + 38 C : -0.352384 0.002187 + 39 H : 0.126472 0.001318 + 40 H : 0.131743 -0.000150 + 41 H : 0.124057 -0.000136 + 42 C : -0.022437 0.010797 + 43 H : 0.082102 0.004017 + 44 C : -0.375257 0.001521 + 45 H : 0.114949 -0.000118 + 46 H : 0.161575 -0.000275 + 47 H : 0.107388 -0.000201 + 48 C : -0.372584 0.000876 + 49 H : 0.117088 -0.000408 + 50 H : 0.116577 -0.000085 + 51 H : 0.146586 -0.000632 +Sum of atomic charges : -0.0000000 +Sum of atomic spin populations: 4.0000000 + +----------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +----------------------------------------------------- +CHARGE + 0 Fes : 6.541691 s : 6.541691 + pz : 4.246727 p : 12.716457 + px : 4.216162 + py : 4.253567 + dz2 : 1.213354 d : 6.457762 + dxz : 1.124780 + dyz : 1.148282 + dx2y2 : 1.798037 + dxy : 1.173308 + f0 : 0.000078 f : 0.000465 + f+1 : 0.000068 + f-1 : 0.000090 + f+2 : 0.000056 + f-2 : 0.000041 + f+3 : 0.000074 + f-3 : 0.000059 + 1 Brs : 7.976303 s : 7.976303 + pz : 5.817632 p : 17.465150 + px : 5.895758 + py : 5.751761 + dz2 : 2.005753 d : 10.025581 + dxz : 2.003222 + dyz : 2.007049 + dx2y2 : 2.004458 + dxy : 2.005100 + f0 : 0.000280 f : 0.002207 + f+1 : 0.000080 + f-1 : 0.000597 + f+2 : 0.000523 + f-2 : 0.000332 + f+3 : 0.000177 + f-3 : 0.000217 + 2 Brs : 7.973744 s : 7.973744 + pz : 5.717863 p : 17.469371 + px : 5.895801 + py : 5.855707 + dz2 : 2.008522 d : 10.025184 + dxz : 2.005922 + dyz : 2.006325 + dx2y2 : 2.002239 + dxy : 2.002177 + f0 : 0.000738 f : 0.002187 + f+1 : 0.000437 + f-1 : 0.000588 + f+2 : 0.000183 + f-2 : 0.000174 + f+3 : 0.000039 + f-3 : 0.000027 + 3 P s : 5.567140 s : 5.567140 + pz : 2.794629 p : 8.651321 + px : 2.940226 + py : 2.916466 + dz2 : 0.092070 d : 0.438635 + dxz : 0.126422 + dyz : 0.070499 + dx2y2 : 0.076048 + dxy : 0.073596 + f0 : 0.005250 f : 0.045829 + f+1 : 0.006232 + f-1 : 0.008833 + f+2 : 0.006938 + f-2 : 0.007444 + f+3 : 0.005250 + f-3 : 0.005884 + 4 P s : 5.584613 s : 5.584613 + pz : 2.875430 p : 8.638076 + px : 2.805776 + py : 2.956869 + dz2 : 0.085420 d : 0.412722 + dxz : 0.099465 + dyz : 0.065314 + dx2y2 : 0.068831 + dxy : 0.093691 + f0 : 0.007962 f : 0.045429 + f+1 : 0.005809 + f-1 : 0.005279 + f+2 : 0.004277 + f-2 : 0.008982 + f+3 : 0.006316 + f-3 : 0.006803 + 5 N s : 3.428097 s : 3.428097 + pz : 1.513621 p : 3.626703 + px : 0.921442 + py : 1.191640 + dz2 : 0.010525 d : 0.093167 + dxz : 0.020259 + dyz : 0.011175 + dx2y2 : 0.024621 + dxy : 0.026588 + f0 : 0.000635 f : 0.005307 + f+1 : 0.000710 + f-1 : 0.000643 + f+2 : 0.000880 + f-2 : 0.000565 + f+3 : 0.000784 + f-3 : 0.001091 + 6 N s : 3.486092 s : 3.486092 + pz : 1.393404 p : 3.772928 + px : 1.021127 + py : 1.358397 + dz2 : 0.013161 d : 0.073486 + dxz : 0.015153 + dyz : 0.009606 + dx2y2 : 0.017457 + dxy : 0.018109 + f0 : 0.000429 f : 0.004293 + f+1 : 0.000550 + f-1 : 0.000613 + f+2 : 0.000584 + f-2 : 0.000477 + f+3 : 0.000902 + f-3 : 0.000737 + 7 H s : 0.745183 s : 0.745183 + pz : 0.016390 p : 0.036087 + px : 0.006154 + py : 0.013543 + 8 C s : 3.072804 s : 3.072804 + pz : 0.946111 p : 2.831227 + px : 0.939866 + py : 0.945250 + dz2 : 0.027993 d : 0.133326 + dxz : 0.031025 + dyz : 0.017596 + dx2y2 : 0.030547 + dxy : 0.026165 + f0 : 0.001096 f : 0.006961 + f+1 : 0.001100 + f-1 : 0.000523 + f+2 : 0.000681 + f-2 : 0.001350 + f+3 : 0.001263 + f-3 : 0.000948 + 9 H s : 0.870340 s : 0.870340 + pz : 0.005553 p : 0.021658 + px : 0.005192 + py : 0.010914 + 10 C s : 3.261258 s : 3.261258 + pz : 1.005040 p : 3.059821 + px : 1.033046 + py : 1.021735 + dz2 : 0.020947 d : 0.064371 + dxz : 0.009820 + dyz : 0.006796 + dx2y2 : 0.010020 + dxy : 0.016787 + f0 : 0.000571 f : 0.004541 + f+1 : 0.001232 + f-1 : 0.000333 + f+2 : 0.000614 + f-2 : 0.000628 + f+3 : 0.000596 + f-3 : 0.000567 + 11 H s : 0.859098 s : 0.859098 + pz : 0.010061 p : 0.019711 + px : 0.005223 + py : 0.004427 + 12 H s : 0.893540 s : 0.893540 + pz : 0.004552 p : 0.019587 + px : 0.005274 + py : 0.009761 + 13 H s : 0.809950 s : 0.809950 + pz : 0.004400 p : 0.021843 + px : 0.009328 + py : 0.008115 + 14 C s : 3.254840 s : 3.254840 + pz : 1.075163 p : 3.053489 + px : 0.985446 + py : 0.992880 + dz2 : 0.007514 d : 0.066528 + dxz : 0.019874 + dyz : 0.010155 + dx2y2 : 0.019289 + dxy : 0.009695 + f0 : 0.000694 f : 0.004504 + f+1 : 0.000747 + f-1 : 0.000205 + f+2 : 0.000263 + f-2 : 0.000904 + f+3 : 0.000920 + f-3 : 0.000770 + 15 H s : 0.856186 s : 0.856186 + pz : 0.009406 p : 0.019730 + px : 0.005773 + py : 0.004552 + 16 H s : 0.845018 s : 0.845018 + pz : 0.007000 p : 0.020135 + px : 0.008192 + py : 0.004943 + 17 H s : 0.862024 s : 0.862024 + pz : 0.005186 p : 0.019684 + px : 0.004646 + py : 0.009852 + 18 C s : 3.129482 s : 3.129482 + pz : 0.948385 p : 2.864656 + px : 0.943693 + py : 0.972578 + dz2 : 0.027797 d : 0.131033 + dxz : 0.029919 + dyz : 0.026212 + dx2y2 : 0.018356 + dxy : 0.028750 + f0 : 0.001203 f : 0.006877 + f+1 : 0.001145 + f-1 : 0.001130 + f+2 : 0.000677 + f-2 : 0.000902 + f+3 : 0.000801 + f-3 : 0.001018 + 19 H s : 0.885713 s : 0.885713 + pz : 0.004873 p : 0.022209 + px : 0.008146 + py : 0.009190 + 20 C s : 3.228148 s : 3.228148 + pz : 0.923427 p : 3.041189 + px : 1.048954 + py : 1.068808 + dz2 : 0.013389 d : 0.061934 + dxz : 0.017100 + dyz : 0.011990 + dx2y2 : 0.004153 + dxy : 0.015302 + f0 : 0.001039 f : 0.004448 + f+1 : 0.000926 + f-1 : 0.000685 + f+2 : 0.000423 + f-2 : 0.000518 + f+3 : 0.000634 + f-3 : 0.000222 + 21 H s : 0.864024 s : 0.864024 + pz : 0.007295 p : 0.019601 + px : 0.007531 + py : 0.004775 + 22 H s : 0.830795 s : 0.830795 + pz : 0.004209 p : 0.021138 + px : 0.008048 + py : 0.008882 + 23 H s : 0.859962 s : 0.859962 + pz : 0.005209 p : 0.020191 + px : 0.006076 + py : 0.008907 + 24 C s : 3.253200 s : 3.253200 + pz : 1.039495 p : 3.053841 + px : 1.048339 + py : 0.966008 + dz2 : 0.011819 d : 0.063479 + dxz : 0.013496 + dyz : 0.008457 + dx2y2 : 0.012328 + dxy : 0.017379 + f0 : 0.000418 f : 0.004523 + f+1 : 0.000930 + f-1 : 0.000508 + f+2 : 0.000416 + f-2 : 0.000561 + f+3 : 0.000778 + f-3 : 0.000911 + 25 H s : 0.863645 s : 0.863645 + pz : 0.006865 p : 0.019733 + px : 0.007974 + py : 0.004894 + 26 H s : 0.855301 s : 0.855301 + pz : 0.009779 p : 0.019903 + px : 0.005803 + py : 0.004321 + 27 H s : 0.813917 s : 0.813917 + pz : 0.004194 p : 0.020176 + px : 0.007333 + py : 0.008650 + 28 C s : 3.233358 s : 3.233358 + pz : 1.045832 p : 2.951349 + px : 1.012248 + py : 0.893269 + dz2 : 0.015988 d : 0.093910 + dxz : 0.010309 + dyz : 0.031147 + dx2y2 : 0.022954 + dxy : 0.013511 + f0 : 0.000446 f : 0.007085 + f+1 : 0.000952 + f-1 : 0.001497 + f+2 : 0.001035 + f-2 : 0.001148 + f+3 : 0.000968 + f-3 : 0.001038 + 29 H s : 0.846458 s : 0.846458 + pz : 0.009241 p : 0.019347 + px : 0.005498 + py : 0.004608 + 30 H s : 0.869289 s : 0.869289 + pz : 0.006536 p : 0.019040 + px : 0.004032 + py : 0.008472 + 31 H s : 0.833669 s : 0.833669 + pz : 0.004932 p : 0.020236 + px : 0.011039 + py : 0.004265 + 32 C s : 3.116763 s : 3.116763 + pz : 0.962641 p : 2.861303 + px : 0.937605 + py : 0.961057 + dz2 : 0.014003 d : 0.132911 + dxz : 0.034022 + dyz : 0.023830 + dx2y2 : 0.032488 + dxy : 0.028569 + f0 : 0.000528 f : 0.006872 + f+1 : 0.000991 + f-1 : 0.000696 + f+2 : 0.000786 + f-2 : 0.001282 + f+3 : 0.001189 + f-3 : 0.001401 + 33 H s : 0.881958 s : 0.881958 + pz : 0.009448 p : 0.021520 + px : 0.007367 + py : 0.004706 + 34 C s : 3.240775 s : 3.240775 + pz : 1.033590 p : 3.052428 + px : 0.994286 + py : 1.024552 + dz2 : 0.006796 d : 0.062680 + dxz : 0.017938 + dyz : 0.009406 + dx2y2 : 0.015280 + dxy : 0.013260 + f0 : 0.000259 f : 0.004470 + f+1 : 0.000880 + f-1 : 0.000450 + f+2 : 0.000406 + f-2 : 0.001004 + f+3 : 0.000898 + f-3 : 0.000573 + 35 H s : 0.865261 s : 0.865261 + pz : 0.008702 p : 0.019611 + px : 0.006114 + py : 0.004795 + 36 H s : 0.876618 s : 0.876618 + pz : 0.007855 p : 0.020570 + px : 0.007940 + py : 0.004775 + 37 H s : 0.805301 s : 0.805301 + pz : 0.004870 p : 0.020586 + px : 0.005723 + py : 0.009993 + 38 C s : 3.234125 s : 3.234125 + pz : 1.058353 p : 3.048903 + px : 1.027308 + py : 0.963241 + dz2 : 0.006875 d : 0.064918 + dxz : 0.018384 + dyz : 0.012741 + dx2y2 : 0.009938 + dxy : 0.016979 + f0 : 0.000271 f : 0.004439 + f+1 : 0.000793 + f-1 : 0.000519 + f+2 : 0.000421 + f-2 : 0.000992 + f+3 : 0.000619 + f-3 : 0.000824 + 39 H s : 0.853799 s : 0.853799 + pz : 0.007907 p : 0.019729 + px : 0.006258 + py : 0.005564 + 40 H s : 0.848363 s : 0.848363 + pz : 0.005195 p : 0.019895 + px : 0.006907 + py : 0.007793 + 41 H s : 0.856102 s : 0.856102 + pz : 0.008111 p : 0.019841 + px : 0.007437 + py : 0.004294 + 42 C s : 3.069547 s : 3.069547 + pz : 0.931990 p : 2.813358 + px : 0.946373 + py : 0.934995 + dz2 : 0.031961 d : 0.132547 + dxz : 0.027800 + dyz : 0.017352 + dx2y2 : 0.027700 + dxy : 0.027734 + f0 : 0.001146 f : 0.006984 + f+1 : 0.001282 + f-1 : 0.000488 + f+2 : 0.000429 + f-2 : 0.001370 + f+3 : 0.001260 + f-3 : 0.001009 + 43 H s : 0.896267 s : 0.896267 + pz : 0.005054 p : 0.021631 + px : 0.005799 + py : 0.010777 + 44 C s : 3.246893 s : 3.246893 + pz : 1.058087 p : 3.061361 + px : 0.992250 + py : 1.011023 + dz2 : 0.009706 d : 0.062535 + dxz : 0.015476 + dyz : 0.007741 + dx2y2 : 0.019880 + dxy : 0.009732 + f0 : 0.000791 f : 0.004469 + f+1 : 0.000724 + f-1 : 0.000223 + f+2 : 0.000217 + f-2 : 0.000679 + f+3 : 0.001054 + f-3 : 0.000780 + 45 H s : 0.865251 s : 0.865251 + pz : 0.009963 p : 0.019801 + px : 0.005346 + py : 0.004491 + 46 H s : 0.818318 s : 0.818318 + pz : 0.004632 p : 0.020107 + px : 0.005332 + py : 0.010144 + 47 H s : 0.871820 s : 0.871820 + pz : 0.007230 p : 0.020793 + px : 0.009136 + py : 0.004426 + 48 C s : 3.243003 s : 3.243003 + pz : 0.987777 p : 3.058870 + px : 0.990242 + py : 1.080851 + dz2 : 0.022382 d : 0.066090 + dxz : 0.010119 + dyz : 0.005023 + dx2y2 : 0.006729 + dxy : 0.021838 + f0 : 0.000655 f : 0.004620 + f+1 : 0.001388 + f-1 : 0.000338 + f+2 : 0.000460 + f-2 : 0.000581 + f+3 : 0.000773 + f-3 : 0.000426 + 49 H s : 0.863388 s : 0.863388 + pz : 0.010061 p : 0.019524 + px : 0.005070 + py : 0.004394 + 50 H s : 0.863436 s : 0.863436 + pz : 0.004318 p : 0.019988 + px : 0.008190 + py : 0.007480 + 51 H s : 0.832736 s : 0.832736 + pz : 0.004326 p : 0.020678 + px : 0.005848 + py : 0.010504 + +SPIN + 0 Fes : 0.081068 s : 0.081068 + pz : 0.053539 p : 0.112028 + px : 0.029959 + py : 0.028529 + dz2 : 0.786789 d : 3.407755 + dxz : 0.879728 + dyz : 0.802523 + dx2y2 : 0.128080 + dxy : 0.810636 + f0 : 0.000005 f : -0.000008 + f+1 : 0.000018 + f-1 : 0.000000 + f+2 : 0.000001 + f-2 : 0.000001 + f+3 : -0.000010 + f-3 : -0.000023 + 1 Brs : 0.000270 s : 0.000270 + pz : 0.048345 p : 0.148734 + px : 0.054950 + py : 0.045439 + dz2 : 0.001179 d : 0.003174 + dxz : 0.001188 + dyz : -0.000417 + dx2y2 : 0.000137 + dxy : 0.001086 + f0 : 0.000028 f : 0.000320 + f+1 : 0.000026 + f-1 : 0.000072 + f+2 : 0.000013 + f-2 : 0.000105 + f+3 : 0.000057 + f-3 : 0.000020 + 2 Brs : 0.000235 s : 0.000235 + pz : 0.041116 p : 0.157674 + px : 0.053915 + py : 0.062643 + dz2 : 0.000139 d : 0.003049 + dxz : 0.001912 + dyz : 0.000891 + dx2y2 : -0.000005 + dxy : 0.000112 + f0 : 0.000058 f : 0.000317 + f+1 : 0.000117 + f-1 : 0.000055 + f+2 : 0.000040 + f-2 : 0.000042 + f+3 : 0.000003 + f-3 : 0.000002 + 3 P s : 0.009165 s : 0.009165 + pz : -0.002415 p : 0.016361 + px : 0.006961 + py : 0.011815 + dz2 : -0.001407 d : -0.001993 + dxz : 0.004814 + dyz : 0.000439 + dx2y2 : -0.005095 + dxy : -0.000743 + f0 : 0.000105 f : 0.000588 + f+1 : 0.000185 + f-1 : 0.000078 + f+2 : -0.000004 + f-2 : 0.000298 + f+3 : -0.000153 + f-3 : 0.000080 + 4 P s : 0.011197 s : 0.011197 + pz : -0.003747 p : 0.009760 + px : -0.005672 + py : 0.019179 + dz2 : -0.000205 d : -0.000555 + dxz : 0.004034 + dyz : 0.001929 + dx2y2 : -0.003910 + dxy : -0.002404 + f0 : 0.000235 f : 0.000531 + f+1 : 0.000231 + f-1 : 0.000084 + f+2 : -0.000004 + f-2 : 0.000132 + f+3 : 0.000071 + f-3 : -0.000216 + 5 N s : -0.000816 s : -0.000816 + pz : 0.001022 p : -0.000155 + px : 0.000645 + py : -0.001822 + dz2 : -0.000010 d : 0.000416 + dxz : -0.000002 + dyz : 0.000043 + dx2y2 : 0.000296 + dxy : 0.000089 + f0 : 0.000000 f : -0.000002 + f+1 : -0.000000 + f-1 : -0.000001 + f+2 : 0.000000 + f-2 : -0.000001 + f+3 : -0.000002 + f-3 : 0.000001 + 6 N s : -0.000182 s : -0.000182 + pz : 0.000983 p : -0.003054 + px : -0.000769 + py : -0.003268 + dz2 : 0.000008 d : 0.000172 + dxz : -0.000010 + dyz : -0.000030 + dx2y2 : 0.000221 + dxy : -0.000017 + f0 : -0.000000 f : 0.000004 + f+1 : -0.000001 + f-1 : 0.000001 + f+2 : 0.000000 + f-2 : -0.000000 + f+3 : 0.000000 + f-3 : 0.000003 + 7 H s : -0.000295 s : -0.000295 + pz : -0.000005 p : -0.000004 + px : 0.000000 + py : 0.000001 + 8 C s : 0.002021 s : 0.002021 + pz : 0.002922 p : 0.006367 + px : 0.001781 + py : 0.001664 + dz2 : 0.000195 d : 0.000390 + dxz : -0.000023 + dyz : 0.000074 + dx2y2 : -0.000033 + dxy : 0.000177 + f0 : 0.000016 f : 0.000014 + f+1 : 0.000000 + f-1 : 0.000001 + f+2 : -0.000003 + f-2 : -0.000001 + f+3 : -0.000001 + f-3 : 0.000002 + 9 H s : -0.000446 s : -0.000446 + pz : 0.000006 p : 0.000003 + px : 0.000002 + py : -0.000005 + 10 C s : 0.000585 s : 0.000585 + pz : 0.000654 p : 0.000685 + px : 0.000298 + py : -0.000267 + dz2 : -0.000021 d : 0.000051 + dxz : 0.000009 + dyz : 0.000017 + dx2y2 : 0.000023 + dxy : 0.000023 + f0 : 0.000002 f : 0.000009 + f+1 : 0.000007 + f-1 : -0.000000 + f+2 : 0.000000 + f-2 : 0.000001 + f+3 : -0.000000 + f-3 : -0.000000 + 11 H s : -0.000372 s : -0.000372 + pz : 0.000002 p : -0.000002 + px : -0.000002 + py : -0.000003 + 12 H s : -0.000131 s : -0.000131 + pz : 0.000001 p : 0.000003 + px : 0.000001 + py : 0.000001 + 13 H s : -0.000575 s : -0.000575 + pz : 0.000034 p : 0.000001 + px : -0.000022 + py : -0.000011 + 14 C s : -0.000186 s : -0.000186 + pz : -0.000347 p : 0.001985 + px : 0.001533 + py : 0.000800 + dz2 : -0.000003 d : 0.000150 + dxz : 0.000134 + dyz : 0.000039 + dx2y2 : -0.000009 + dxy : -0.000012 + f0 : 0.000001 f : 0.000008 + f+1 : -0.000000 + f-1 : 0.000000 + f+2 : 0.000001 + f-2 : 0.000006 + f+3 : 0.000000 + f-3 : 0.000000 + 15 H s : 0.001718 s : 0.001718 + pz : 0.000003 p : 0.000021 + px : 0.000009 + py : 0.000009 + 16 H s : -0.000150 s : -0.000150 + pz : -0.000000 p : 0.000004 + px : 0.000002 + py : 0.000003 + 17 H s : -0.000033 s : -0.000033 + pz : -0.000001 p : 0.000005 + px : -0.000000 + py : 0.000006 + 18 C s : 0.001234 s : 0.001234 + pz : 0.000320 p : 0.000361 + px : 0.000755 + py : -0.000713 + dz2 : 0.000038 d : 0.000713 + dxz : 0.000012 + dyz : 0.000101 + dx2y2 : 0.000069 + dxy : 0.000492 + f0 : -0.000001 f : 0.000022 + f+1 : -0.000002 + f-1 : 0.000005 + f+2 : 0.000002 + f-2 : 0.000012 + f+3 : 0.000005 + f-3 : 0.000002 + 19 H s : 0.004240 s : 0.004240 + pz : 0.000029 p : 0.000045 + px : 0.000002 + py : 0.000013 + 20 C s : -0.000079 s : -0.000079 + pz : -0.000113 p : 0.000130 + px : 0.000024 + py : 0.000220 + dz2 : -0.000035 d : -0.000002 + dxz : -0.000031 + dyz : -0.000002 + dx2y2 : 0.000051 + dxy : 0.000014 + f0 : 0.000000 f : 0.000006 + f+1 : -0.000000 + f-1 : 0.000001 + f+2 : 0.000002 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000001 + 21 H s : -0.000332 s : -0.000332 + pz : 0.000001 p : -0.000003 + px : -0.000001 + py : -0.000003 + 22 H s : -0.000245 s : -0.000245 + pz : 0.000003 p : -0.000003 + px : -0.000018 + py : 0.000012 + 23 H s : 0.000026 s : 0.000026 + pz : 0.000002 p : 0.000003 + px : 0.000001 + py : 0.000000 + 24 C s : 0.000828 s : 0.000828 + pz : 0.000548 p : 0.001513 + px : 0.001088 + py : -0.000123 + dz2 : 0.000003 d : 0.000062 + dxz : 0.000053 + dyz : 0.000001 + dx2y2 : 0.000023 + dxy : -0.000018 + f0 : 0.000000 f : 0.000005 + f+1 : 0.000000 + f-1 : -0.000000 + f+2 : 0.000001 + f-2 : 0.000000 + f+3 : 0.000004 + f-3 : -0.000000 + 25 H s : 0.000138 s : 0.000138 + pz : -0.000000 p : -0.000001 + px : 0.000001 + py : -0.000002 + 26 H s : -0.000238 s : -0.000238 + pz : 0.000001 p : 0.000003 + px : 0.000002 + py : 0.000001 + 27 H s : -0.000667 s : -0.000667 + pz : 0.000006 p : -0.000023 + px : -0.000025 + py : -0.000005 + 28 C s : -0.000559 s : -0.000559 + pz : -0.000246 p : -0.000731 + px : -0.000139 + py : -0.000346 + dz2 : -0.000005 d : 0.000081 + dxz : 0.000020 + dyz : 0.000035 + dx2y2 : 0.000002 + dxy : 0.000029 + f0 : 0.000000 f : 0.000008 + f+1 : 0.000001 + f-1 : 0.000002 + f+2 : -0.000001 + f-2 : 0.000004 + f+3 : 0.000002 + f-3 : -0.000000 + 29 H s : 0.000386 s : 0.000386 + pz : 0.000001 p : 0.000001 + px : -0.000001 + py : 0.000001 + 30 H s : 0.000670 s : 0.000670 + pz : -0.000002 p : 0.000004 + px : 0.000001 + py : 0.000005 + 31 H s : 0.000022 s : 0.000022 + pz : -0.000001 p : -0.000006 + px : -0.000001 + py : -0.000004 + 32 C s : 0.001416 s : 0.001416 + pz : 0.001206 p : 0.002894 + px : 0.000979 + py : 0.000709 + dz2 : 0.000089 d : 0.000525 + dxz : 0.000021 + dyz : 0.000032 + dx2y2 : 0.000036 + dxy : 0.000347 + f0 : 0.000007 f : 0.000022 + f+1 : 0.000008 + f-1 : -0.000000 + f+2 : 0.000004 + f-2 : -0.000002 + f+3 : 0.000005 + f-3 : 0.000001 + 33 H s : -0.000398 s : -0.000398 + pz : 0.000007 p : -0.000003 + px : -0.000008 + py : -0.000002 + 34 C s : 0.000611 s : 0.000611 + pz : 0.000570 p : 0.001276 + px : 0.000403 + py : 0.000302 + dz2 : 0.000011 d : 0.000081 + dxz : 0.000011 + dyz : 0.000035 + dx2y2 : 0.000004 + dxy : 0.000021 + f0 : 0.000000 f : 0.000007 + f+1 : 0.000000 + f-1 : 0.000001 + f+2 : 0.000000 + f-2 : 0.000003 + f+3 : 0.000000 + f-3 : 0.000001 + 35 H s : 0.000022 s : 0.000022 + pz : -0.000000 p : -0.000003 + px : -0.000000 + py : -0.000002 + 36 H s : -0.000191 s : -0.000191 + pz : -0.000001 p : 0.000002 + px : 0.000003 + py : 0.000000 + 37 H s : -0.000440 s : -0.000440 + pz : 0.000010 p : -0.000019 + px : -0.000016 + py : -0.000013 + 38 C s : 0.000058 s : 0.000058 + pz : -0.000112 p : 0.002010 + px : 0.000625 + py : 0.001498 + dz2 : -0.000013 d : 0.000113 + dxz : 0.000026 + dyz : 0.000082 + dx2y2 : 0.000001 + dxy : 0.000017 + f0 : 0.000002 f : 0.000006 + f+1 : -0.000002 + f-1 : 0.000000 + f+2 : 0.000002 + f-2 : 0.000004 + f+3 : -0.000001 + f-3 : 0.000000 + 39 H s : 0.001297 s : 0.001297 + pz : 0.000010 p : 0.000021 + px : 0.000001 + py : 0.000010 + 40 H s : -0.000151 s : -0.000151 + pz : -0.000001 p : 0.000001 + px : 0.000001 + py : 0.000000 + 41 H s : -0.000140 s : -0.000140 + pz : -0.000001 p : 0.000004 + px : 0.000002 + py : 0.000003 + 42 C s : 0.002540 s : 0.002540 + pz : 0.005346 p : 0.007606 + px : 0.002312 + py : -0.000051 + dz2 : 0.000041 d : 0.000633 + dxz : 0.000025 + dyz : 0.000324 + dx2y2 : -0.000013 + dxy : 0.000255 + f0 : 0.000003 f : 0.000018 + f+1 : -0.000001 + f-1 : 0.000015 + f+2 : -0.000002 + f-2 : 0.000005 + f+3 : -0.000002 + f-3 : -0.000000 + 43 H s : 0.003926 s : 0.003926 + pz : 0.000080 p : 0.000091 + px : 0.000010 + py : 0.000001 + 44 C s : 0.000586 s : 0.000586 + pz : 0.001028 p : 0.000839 + px : -0.000134 + py : -0.000055 + dz2 : 0.000014 d : 0.000085 + dxz : 0.000011 + dyz : 0.000072 + dx2y2 : -0.000010 + dxy : -0.000002 + f0 : 0.000003 f : 0.000011 + f+1 : 0.000001 + f-1 : 0.000000 + f+2 : 0.000003 + f-2 : 0.000003 + f+3 : 0.000000 + f-3 : 0.000001 + 45 H s : -0.000120 s : -0.000120 + pz : 0.000001 p : 0.000001 + px : -0.000000 + py : 0.000001 + 46 H s : -0.000259 s : -0.000259 + pz : 0.000006 p : -0.000016 + px : -0.000011 + py : -0.000012 + 47 H s : -0.000203 s : -0.000203 + pz : 0.000000 p : 0.000002 + px : 0.000003 + py : -0.000001 + 48 C s : 0.000110 s : 0.000110 + pz : 0.000493 p : 0.000685 + px : -0.000117 + py : 0.000310 + dz2 : -0.000031 d : 0.000068 + dxz : 0.000019 + dyz : 0.000017 + dx2y2 : 0.000042 + dxy : 0.000022 + f0 : -0.000000 f : 0.000012 + f+1 : 0.000008 + f-1 : 0.000004 + f+2 : 0.000000 + f-2 : -0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + 49 H s : -0.000408 s : -0.000408 + pz : 0.000001 p : 0.000000 + px : 0.000001 + py : -0.000001 + 50 H s : -0.000088 s : -0.000088 + pz : 0.000002 p : 0.000004 + px : 0.000003 + py : -0.000001 + 51 H s : -0.000631 s : -0.000631 + pz : 0.000015 p : -0.000001 + px : -0.000005 + py : -0.000010 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +------------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS +------------------------------------------- + 0 Fe: -0.714297 3.498654 + 1 Br: -0.042005 0.176212 + 2 Br: -0.041525 0.184967 + 3 P : 0.688871 0.047923 + 4 P : 0.692060 0.048397 + 5 N : -0.098627 0.002490 + 6 N : -0.152299 -0.001170 + 7 H : 0.155635 -0.000182 + 8 C : -0.418516 0.007636 + 9 H : 0.159592 -0.000137 + 10 C : -0.308146 0.000189 + 11 H : 0.125770 -0.000174 + 12 H : 0.112667 -0.000033 + 13 H : 0.122827 -0.000348 + 14 C : -0.302536 0.003003 + 15 H : 0.125914 0.000907 + 16 H : 0.120113 0.000003 + 17 H : 0.121033 0.000015 + 18 C : -0.410152 0.005539 + 19 H : 0.139036 0.002471 + 20 C : -0.294882 0.000090 + 21 H : 0.122975 -0.000161 + 22 H : 0.126008 -0.000221 + 23 H : 0.118089 -0.000011 + 24 C : -0.295387 0.000355 + 25 H : 0.124770 0.000040 + 26 H : 0.119085 0.000018 + 27 H : 0.133765 -0.000246 + 28 C : -0.339014 0.000504 + 29 H : 0.115280 0.000148 + 30 H : 0.105136 0.000336 + 31 H : 0.120350 0.000083 + 32 C : -0.412363 0.006421 + 33 H : 0.155357 -0.000212 + 34 C : -0.294426 0.000283 + 35 H : 0.124539 0.000017 + 36 H : 0.116157 -0.000016 + 37 H : 0.131003 -0.000257 + 38 C : -0.301974 0.002758 + 39 H : 0.125127 0.000721 + 40 H : 0.119203 0.000017 + 41 H : 0.123239 -0.000030 + 42 C : -0.412040 0.010155 + 43 H : 0.143841 0.002443 + 44 C : -0.295856 0.000447 + 45 H : 0.125874 -0.000054 + 46 H : 0.134485 -0.000223 + 47 H : 0.114201 0.000004 + 48 C : -0.301387 0.000638 + 49 H : 0.124223 -0.000184 + 50 H : 0.119974 0.000010 + 51 H : 0.129234 -0.000235 + +---------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +---------------------------------------------------- +CHARGE + 0 Fes : 6.466504 s : 6.466504 + pz : 4.305252 p : 12.896168 + px : 4.268419 + py : 4.322498 + dz2 : 1.447058 d : 7.350885 + dxz : 1.237587 + dyz : 1.405734 + dx2y2 : 1.889086 + dxy : 1.371420 + f0 : 0.000118 f : 0.000741 + f+1 : 0.000112 + f-1 : 0.000137 + f+2 : 0.000098 + f-2 : 0.000069 + f+3 : 0.000124 + f-3 : 0.000083 + 1 Brs : 7.697555 s : 7.697555 + pz : 5.757631 p : 17.292314 + px : 5.815952 + py : 5.718731 + dz2 : 2.009589 d : 10.048131 + dxz : 2.005748 + dyz : 2.016314 + dx2y2 : 2.009175 + dxy : 2.007305 + f0 : 0.000509 f : 0.004006 + f+1 : 0.000150 + f-1 : 0.001115 + f+2 : 0.000955 + f-2 : 0.000591 + f+3 : 0.000292 + f-3 : 0.000394 + 2 Brs : 7.697500 s : 7.697500 + pz : 5.689081 p : 17.292435 + px : 5.815206 + py : 5.788148 + dz2 : 2.017694 d : 10.047632 + dxz : 2.010261 + dyz : 2.013391 + dx2y2 : 2.003407 + dxy : 2.002878 + f0 : 0.001350 f : 0.003959 + f+1 : 0.000799 + f-1 : 0.001088 + f+2 : 0.000335 + f-2 : 0.000289 + f+3 : 0.000055 + f-3 : 0.000042 + 3 P s : 4.804303 s : 4.804303 + pz : 2.782936 p : 8.590817 + px : 2.929224 + py : 2.878657 + dz2 : 0.160549 d : 0.771070 + dxz : 0.208733 + dyz : 0.131023 + dx2y2 : 0.124807 + dxy : 0.145958 + f0 : 0.018073 f : 0.144939 + f+1 : 0.020505 + f-1 : 0.024416 + f+2 : 0.021729 + f-2 : 0.025202 + f+3 : 0.017479 + f-3 : 0.017536 + 4 P s : 4.821048 s : 4.821048 + pz : 2.812910 p : 8.600957 + px : 2.795534 + py : 2.992513 + dz2 : 0.153723 d : 0.739437 + dxz : 0.169011 + dyz : 0.113170 + dx2y2 : 0.124907 + dxy : 0.178625 + f0 : 0.023492 f : 0.146497 + f+1 : 0.019949 + f-1 : 0.017816 + f+2 : 0.012609 + f-2 : 0.027685 + f+3 : 0.023062 + f-3 : 0.021884 + 5 N s : 2.995604 s : 2.995604 + pz : 1.425641 p : 3.767429 + px : 1.060208 + py : 1.281580 + dz2 : 0.033142 d : 0.314094 + dxz : 0.058429 + dyz : 0.041541 + dx2y2 : 0.089322 + dxy : 0.091660 + f0 : 0.001936 f : 0.021501 + f+1 : 0.003179 + f-1 : 0.001660 + f+2 : 0.003772 + f-2 : 0.001858 + f+3 : 0.003243 + f-3 : 0.005854 + 6 N s : 3.081068 s : 3.081068 + pz : 1.344889 p : 3.814013 + px : 1.097884 + py : 1.371240 + dz2 : 0.038374 d : 0.239894 + dxz : 0.048771 + dyz : 0.029857 + dx2y2 : 0.061642 + dxy : 0.061250 + f0 : 0.001897 f : 0.017323 + f+1 : 0.002382 + f-1 : 0.001565 + f+2 : 0.002784 + f-2 : 0.001444 + f+3 : 0.003772 + f-3 : 0.003479 + 7 H s : 0.734930 s : 0.734930 + pz : 0.055978 p : 0.109435 + px : 0.016501 + py : 0.036956 + 8 C s : 2.787363 s : 2.787363 + pz : 1.045351 p : 3.099989 + px : 1.038322 + py : 1.016316 + dz2 : 0.099514 d : 0.487483 + dxz : 0.117315 + dyz : 0.068670 + dx2y2 : 0.098926 + dxy : 0.103058 + f0 : 0.006333 f : 0.043682 + f+1 : 0.006572 + f-1 : 0.004190 + f+2 : 0.005312 + f-2 : 0.007853 + f+3 : 0.008165 + f-3 : 0.005257 + 9 H s : 0.781421 s : 0.781421 + pz : 0.016036 p : 0.058987 + px : 0.014290 + py : 0.028660 + 10 C s : 2.836318 s : 2.836318 + pz : 1.045045 p : 3.163704 + px : 1.061692 + py : 1.056967 + dz2 : 0.085945 d : 0.281652 + dxz : 0.053204 + dyz : 0.030674 + dx2y2 : 0.041471 + dxy : 0.070359 + f0 : 0.003051 f : 0.026472 + f+1 : 0.006010 + f-1 : 0.002948 + f+2 : 0.004801 + f-2 : 0.003423 + f+3 : 0.003171 + f-3 : 0.003067 + 11 H s : 0.815080 s : 0.815080 + pz : 0.029718 p : 0.059150 + px : 0.016628 + py : 0.012803 + 12 H s : 0.829289 s : 0.829289 + pz : 0.013919 p : 0.058044 + px : 0.014969 + py : 0.029156 + 13 H s : 0.812936 s : 0.812936 + pz : 0.012249 p : 0.064237 + px : 0.027553 + py : 0.024435 + 14 C s : 2.836834 s : 2.836834 + pz : 1.067651 p : 3.160721 + px : 1.040338 + py : 1.052731 + dz2 : 0.032780 d : 0.279217 + dxz : 0.081743 + dyz : 0.038020 + dx2y2 : 0.073894 + dxy : 0.052779 + f0 : 0.003534 f : 0.025765 + f+1 : 0.003255 + f-1 : 0.002147 + f+2 : 0.002328 + f-2 : 0.004596 + f+3 : 0.005772 + f-3 : 0.004133 + 15 H s : 0.815002 s : 0.815002 + pz : 0.030299 p : 0.059084 + px : 0.015843 + py : 0.012941 + 16 H s : 0.820090 s : 0.820090 + pz : 0.021321 p : 0.059797 + px : 0.023321 + py : 0.015155 + 17 H s : 0.819933 s : 0.819933 + pz : 0.015314 p : 0.059034 + px : 0.014369 + py : 0.029351 + 18 C s : 2.789464 s : 2.789464 + pz : 1.038715 p : 3.095572 + px : 1.034917 + py : 1.021941 + dz2 : 0.103800 d : 0.482406 + dxz : 0.115450 + dyz : 0.085487 + dx2y2 : 0.066970 + dxy : 0.110700 + f0 : 0.006668 f : 0.042710 + f+1 : 0.005641 + f-1 : 0.008634 + f+2 : 0.006380 + f-2 : 0.004786 + f+3 : 0.004780 + f-3 : 0.005821 + 19 H s : 0.800852 s : 0.800852 + pz : 0.013308 p : 0.060112 + px : 0.022732 + py : 0.024073 + 20 C s : 2.839363 s : 2.839363 + pz : 1.017477 p : 3.163638 + px : 1.071568 + py : 1.074592 + dz2 : 0.064776 d : 0.266791 + dxz : 0.077179 + dyz : 0.051799 + dx2y2 : 0.015226 + dxy : 0.057812 + f0 : 0.005521 f : 0.025090 + f+1 : 0.004053 + f-1 : 0.005147 + f+2 : 0.004416 + f-2 : 0.002325 + f+3 : 0.002579 + f-3 : 0.001049 + 21 H s : 0.817845 s : 0.817845 + pz : 0.020226 p : 0.059181 + px : 0.024741 + py : 0.014214 + 22 H s : 0.810980 s : 0.810980 + pz : 0.011730 p : 0.063012 + px : 0.024049 + py : 0.027233 + 23 H s : 0.821263 s : 0.821263 + pz : 0.014224 p : 0.060648 + px : 0.017783 + py : 0.028641 + 24 C s : 2.837994 s : 2.837994 + pz : 1.057450 p : 3.159797 + px : 1.059590 + py : 1.042757 + dz2 : 0.050316 d : 0.272126 + dxz : 0.061841 + dyz : 0.036115 + dx2y2 : 0.047717 + dxy : 0.076138 + f0 : 0.002214 f : 0.025469 + f+1 : 0.003026 + f-1 : 0.004268 + f+2 : 0.004225 + f-2 : 0.002684 + f+3 : 0.003862 + f-3 : 0.005190 + 25 H s : 0.816025 s : 0.816025 + pz : 0.021986 p : 0.059205 + px : 0.023533 + py : 0.013686 + 26 H s : 0.821181 s : 0.821181 + pz : 0.030425 p : 0.059735 + px : 0.016714 + py : 0.012596 + 27 H s : 0.804846 s : 0.804846 + pz : 0.012264 p : 0.061389 + px : 0.023416 + py : 0.025709 + 28 C s : 2.857346 s : 2.857346 + pz : 1.065740 p : 3.087859 + px : 1.050871 + py : 0.971248 + dz2 : 0.054725 d : 0.353639 + dxz : 0.042374 + dyz : 0.108760 + dx2y2 : 0.087455 + dxy : 0.060326 + f0 : 0.003463 f : 0.040170 + f+1 : 0.005624 + f-1 : 0.007818 + f+2 : 0.004046 + f-2 : 0.006029 + f+3 : 0.006506 + f-3 : 0.006684 + 29 H s : 0.825327 s : 0.825327 + pz : 0.028644 p : 0.059393 + px : 0.017718 + py : 0.013031 + 30 H s : 0.836115 s : 0.836115 + pz : 0.021590 p : 0.058749 + px : 0.011960 + py : 0.025199 + 31 H s : 0.818902 s : 0.818902 + pz : 0.014310 p : 0.060748 + px : 0.033823 + py : 0.012615 + 32 C s : 2.791377 s : 2.791377 + pz : 1.020821 p : 3.096622 + px : 1.034608 + py : 1.041193 + dz2 : 0.056992 d : 0.482081 + dxz : 0.124398 + dyz : 0.082458 + dx2y2 : 0.100883 + dxy : 0.117349 + f0 : 0.003749 f : 0.042283 + f+1 : 0.005341 + f-1 : 0.005733 + f+2 : 0.004986 + f-2 : 0.006291 + f+3 : 0.006925 + f-3 : 0.009258 + 33 H s : 0.785865 s : 0.785865 + pz : 0.026098 p : 0.058777 + px : 0.019598 + py : 0.013082 + 34 C s : 2.839005 s : 2.839005 + pz : 1.060239 p : 3.161227 + px : 1.046700 + py : 1.054288 + dz2 : 0.030613 d : 0.268784 + dxz : 0.082139 + dyz : 0.038226 + dx2y2 : 0.058302 + dxy : 0.059503 + f0 : 0.002140 f : 0.025410 + f+1 : 0.003691 + f-1 : 0.003836 + f+2 : 0.002745 + f-2 : 0.003686 + f+3 : 0.005346 + f-3 : 0.003965 + 35 H s : 0.816314 s : 0.816314 + pz : 0.026418 p : 0.059148 + px : 0.017533 + py : 0.015196 + 36 H s : 0.823346 s : 0.823346 + pz : 0.024501 p : 0.060497 + px : 0.022481 + py : 0.013516 + 37 H s : 0.806976 s : 0.806976 + pz : 0.014027 p : 0.062021 + px : 0.017725 + py : 0.030269 + 38 C s : 2.840519 s : 2.840519 + pz : 1.070572 p : 3.163278 + px : 1.059550 + py : 1.033155 + dz2 : 0.028324 d : 0.273055 + dxz : 0.070702 + dyz : 0.054427 + dx2y2 : 0.044454 + dxy : 0.075148 + f0 : 0.002240 f : 0.025121 + f+1 : 0.002998 + f-1 : 0.004451 + f+2 : 0.003031 + f-2 : 0.003215 + f+3 : 0.003574 + f-3 : 0.005612 + 39 H s : 0.815560 s : 0.815560 + pz : 0.025686 p : 0.059313 + px : 0.018308 + py : 0.015319 + 40 H s : 0.820833 s : 0.820833 + pz : 0.015230 p : 0.059964 + px : 0.022432 + py : 0.022302 + 41 H s : 0.817408 s : 0.817408 + pz : 0.024551 p : 0.059353 + px : 0.022026 + py : 0.012775 + 42 C s : 2.786754 s : 2.786754 + pz : 1.043516 p : 3.089314 + px : 1.030149 + py : 1.015649 + dz2 : 0.119411 d : 0.491737 + dxz : 0.114109 + dyz : 0.059726 + dx2y2 : 0.091781 + dxy : 0.106710 + f0 : 0.006294 f : 0.044236 + f+1 : 0.006881 + f-1 : 0.004903 + f+2 : 0.004542 + f-2 : 0.008769 + f+3 : 0.007319 + f-3 : 0.005528 + 43 H s : 0.796839 s : 0.796839 + pz : 0.014114 p : 0.059320 + px : 0.016170 + py : 0.029035 + 44 C s : 2.835741 s : 2.835741 + pz : 1.062349 p : 3.158683 + px : 1.038341 + py : 1.057993 + dz2 : 0.042909 d : 0.275505 + dxz : 0.075544 + dyz : 0.029428 + dx2y2 : 0.073443 + dxy : 0.054181 + f0 : 0.003831 f : 0.025927 + f+1 : 0.002586 + f-1 : 0.002343 + f+2 : 0.002981 + f-2 : 0.004345 + f+3 : 0.005400 + f-3 : 0.004441 + 45 H s : 0.815065 s : 0.815065 + pz : 0.031655 p : 0.059062 + px : 0.014640 + py : 0.012767 + 46 H s : 0.804463 s : 0.804463 + pz : 0.013794 p : 0.061052 + px : 0.016566 + py : 0.030692 + 47 H s : 0.825254 s : 0.825254 + pz : 0.021799 p : 0.060546 + px : 0.025537 + py : 0.013209 + 48 C s : 2.834178 s : 2.834178 + pz : 1.037679 p : 3.159961 + px : 1.049371 + py : 1.072912 + dz2 : 0.096270 d : 0.280731 + dxz : 0.055515 + dyz : 0.019346 + dx2y2 : 0.028157 + dxy : 0.081443 + f0 : 0.003008 f : 0.026517 + f+1 : 0.006154 + f-1 : 0.003380 + f+2 : 0.004537 + f-2 : 0.003702 + f+3 : 0.003591 + f-3 : 0.002145 + 49 H s : 0.816948 s : 0.816948 + pz : 0.029539 p : 0.058829 + px : 0.016365 + py : 0.012925 + 50 H s : 0.820268 s : 0.820268 + pz : 0.012264 p : 0.059758 + px : 0.023647 + py : 0.023846 + 51 H s : 0.808827 s : 0.808827 + pz : 0.012502 p : 0.061939 + px : 0.016568 + py : 0.032869 + +SPIN + 0 Fes : 0.021646 s : 0.021646 + pz : 0.044960 p : 0.108967 + px : 0.035880 + py : 0.028128 + dz2 : 0.781000 d : 3.368054 + dxz : 0.875004 + dyz : 0.786952 + dx2y2 : 0.127207 + dxy : 0.797891 + f0 : 0.000001 f : -0.000013 + f+1 : 0.000022 + f-1 : -0.000006 + f+2 : 0.000003 + f-2 : 0.000003 + f+3 : -0.000011 + f-3 : -0.000025 + 1 Brs : 0.001434 s : 0.001434 + pz : 0.052200 p : 0.154470 + px : 0.053854 + py : 0.048416 + dz2 : 0.005087 d : 0.018341 + dxz : 0.003906 + dyz : 0.002496 + dx2y2 : 0.002882 + dxy : 0.003971 + f0 : 0.000228 f : 0.001967 + f+1 : 0.000101 + f-1 : 0.000506 + f+2 : 0.000358 + f-2 : 0.000410 + f+3 : 0.000199 + f-3 : 0.000166 + 2 Brs : 0.001564 s : 0.001564 + pz : 0.048902 p : 0.163246 + px : 0.053656 + py : 0.060688 + dz2 : 0.004123 d : 0.018196 + dxz : 0.006656 + dyz : 0.005829 + dx2y2 : 0.000812 + dxy : 0.000775 + f0 : 0.000535 f : 0.001961 + f+1 : 0.000504 + f-1 : 0.000530 + f+2 : 0.000194 + f-2 : 0.000173 + f+3 : 0.000014 + f-3 : 0.000010 + 3 P s : 0.007365 s : 0.007365 + pz : 0.002983 p : 0.030043 + px : 0.008770 + py : 0.018290 + dz2 : -0.000371 d : 0.007057 + dxz : 0.007599 + dyz : 0.002611 + dx2y2 : -0.004492 + dxy : 0.001710 + f0 : 0.000464 f : 0.003458 + f+1 : 0.000912 + f-1 : 0.000321 + f+2 : 0.000066 + f-2 : 0.001207 + f+3 : -0.000116 + f-3 : 0.000604 + 4 P s : 0.008088 s : 0.008088 + pz : 0.002813 p : 0.028362 + px : -0.000517 + py : 0.026066 + dz2 : 0.001379 d : 0.008584 + dxz : 0.006301 + dyz : 0.004845 + dx2y2 : -0.003311 + dxy : -0.000631 + f0 : 0.000813 f : 0.003363 + f+1 : 0.001079 + f-1 : 0.000381 + f+2 : 0.000104 + f-2 : 0.000677 + f+3 : 0.000808 + f-3 : -0.000499 + 5 N s : -0.000527 s : -0.000527 + pz : 0.001244 p : 0.001596 + px : 0.000382 + py : -0.000029 + dz2 : -0.000004 d : 0.001390 + dxz : 0.000026 + dyz : 0.000202 + dx2y2 : 0.000915 + dxy : 0.000252 + f0 : 0.000002 f : 0.000031 + f+1 : 0.000004 + f-1 : 0.000002 + f+2 : 0.000016 + f-2 : 0.000000 + f+3 : -0.000005 + f-3 : 0.000012 + 6 N s : -0.000332 s : -0.000332 + pz : 0.000665 p : -0.001913 + px : -0.000371 + py : -0.002207 + dz2 : 0.000045 d : 0.001035 + dxz : 0.000011 + dyz : -0.000044 + dx2y2 : 0.000959 + dxy : 0.000064 + f0 : 0.000002 f : 0.000040 + f+1 : 0.000002 + f-1 : 0.000001 + f+2 : 0.000006 + f-2 : 0.000001 + f+3 : 0.000018 + f-3 : 0.000010 + 7 H s : -0.000129 s : -0.000129 + pz : 0.000004 p : -0.000054 + px : -0.000006 + py : -0.000052 + 8 C s : 0.000640 s : 0.000640 + pz : 0.002174 p : 0.004106 + px : 0.001554 + py : 0.000378 + dz2 : 0.000722 d : 0.002694 + dxz : 0.000298 + dyz : 0.000454 + dx2y2 : 0.000108 + dxy : 0.001112 + f0 : 0.000095 f : 0.000196 + f+1 : 0.000015 + f-1 : 0.000039 + f+2 : -0.000013 + f-2 : 0.000052 + f+3 : 0.000004 + f-3 : 0.000005 + 9 H s : -0.000150 s : -0.000150 + pz : 0.000012 p : 0.000013 + px : 0.000008 + py : -0.000007 + 10 C s : -0.000187 s : -0.000187 + pz : 0.000420 p : 0.000203 + px : -0.000070 + py : -0.000146 + dz2 : -0.000019 d : 0.000128 + dxz : 0.000072 + dyz : -0.000038 + dx2y2 : 0.000106 + dxy : 0.000007 + f0 : 0.000009 f : 0.000045 + f+1 : 0.000022 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000012 + f+3 : 0.000002 + f-3 : -0.000001 + 11 H s : -0.000166 s : -0.000166 + pz : 0.000004 p : -0.000008 + px : -0.000008 + py : -0.000005 + 12 H s : -0.000021 s : -0.000021 + pz : 0.000002 p : -0.000011 + px : -0.000000 + py : -0.000013 + 13 H s : -0.000273 s : -0.000273 + pz : 0.000053 p : -0.000075 + px : -0.000071 + py : -0.000056 + 14 C s : 0.000433 s : 0.000433 + pz : -0.000076 p : 0.001560 + px : 0.001136 + py : 0.000500 + dz2 : 0.000002 d : 0.000968 + dxz : 0.000583 + dyz : 0.000178 + dx2y2 : 0.000050 + dxy : 0.000155 + f0 : 0.000018 f : 0.000042 + f+1 : 0.000008 + f-1 : 0.000002 + f+2 : 0.000001 + f-2 : 0.000016 + f+3 : -0.000000 + f-3 : -0.000000 + 15 H s : 0.000844 s : 0.000844 + pz : -0.000012 p : 0.000063 + px : 0.000053 + py : 0.000022 + 16 H s : -0.000027 s : -0.000027 + pz : 0.000005 p : 0.000030 + px : 0.000017 + py : 0.000008 + 17 H s : -0.000017 s : -0.000017 + pz : -0.000001 p : 0.000032 + px : 0.000007 + py : 0.000026 + 18 C s : 0.000462 s : 0.000462 + pz : 0.000374 p : 0.001236 + px : 0.001039 + py : -0.000177 + dz2 : 0.000184 d : 0.003634 + dxz : 0.000498 + dyz : 0.000509 + dx2y2 : 0.000818 + dxy : 0.001626 + f0 : -0.000001 f : 0.000207 + f+1 : 0.000009 + f-1 : 0.000035 + f+2 : 0.000060 + f-2 : 0.000041 + f+3 : 0.000058 + f-3 : 0.000005 + 19 H s : 0.002334 s : 0.002334 + pz : 0.000062 p : 0.000136 + px : 0.000088 + py : -0.000013 + 20 C s : -0.000106 s : -0.000106 + pz : 0.000075 p : 0.000172 + px : 0.000048 + py : 0.000049 + dz2 : -0.000001 d : 0.000006 + dxz : -0.000132 + dyz : -0.000004 + dx2y2 : 0.000110 + dxy : 0.000033 + f0 : 0.000013 f : 0.000018 + f+1 : -0.000001 + f-1 : -0.000000 + f+2 : 0.000006 + f-2 : 0.000001 + f+3 : -0.000001 + f-3 : 0.000000 + 21 H s : -0.000154 s : -0.000154 + pz : -0.000000 p : -0.000008 + px : -0.000004 + py : -0.000003 + 22 H s : -0.000173 s : -0.000173 + pz : -0.000002 p : -0.000048 + px : -0.000046 + py : 0.000000 + 23 H s : -0.000009 s : -0.000009 + pz : 0.000001 p : -0.000003 + px : -0.000001 + py : -0.000003 + 24 C s : 0.000041 s : 0.000041 + pz : 0.000155 p : 0.000164 + px : 0.000007 + py : 0.000002 + dz2 : -0.000010 d : 0.000138 + dxz : 0.000100 + dyz : 0.000053 + dx2y2 : -0.000041 + dxy : 0.000036 + f0 : 0.000000 f : 0.000013 + f+1 : -0.000001 + f-1 : 0.000001 + f+2 : 0.000004 + f-2 : -0.000000 + f+3 : 0.000009 + f-3 : 0.000000 + 25 H s : 0.000050 s : 0.000050 + pz : -0.000001 p : -0.000010 + px : -0.000002 + py : -0.000007 + 26 H s : 0.000018 s : 0.000018 + pz : -0.000000 p : -0.000000 + px : -0.000001 + py : 0.000001 + 27 H s : -0.000186 s : -0.000186 + pz : 0.000019 p : -0.000060 + px : -0.000064 + py : -0.000015 + 28 C s : 0.000183 s : 0.000183 + pz : -0.000087 p : -0.000215 + px : 0.000009 + py : -0.000136 + dz2 : 0.000103 d : 0.000493 + dxz : 0.000079 + dyz : 0.000125 + dx2y2 : 0.000107 + dxy : 0.000079 + f0 : 0.000002 f : 0.000042 + f+1 : 0.000007 + f-1 : 0.000024 + f+2 : -0.000003 + f-2 : 0.000008 + f+3 : 0.000005 + f-3 : -0.000000 + 29 H s : 0.000140 s : 0.000140 + pz : 0.000008 p : 0.000007 + px : -0.000005 + py : 0.000004 + 30 H s : 0.000324 s : 0.000324 + pz : -0.000008 p : 0.000012 + px : 0.000002 + py : 0.000018 + 31 H s : 0.000102 s : 0.000102 + pz : -0.000005 p : -0.000019 + px : -0.000004 + py : -0.000010 + 32 C s : 0.000431 s : 0.000431 + pz : 0.000824 p : 0.002920 + px : 0.001179 + py : 0.000918 + dz2 : 0.000625 d : 0.002847 + dxz : 0.000097 + dyz : 0.000292 + dx2y2 : 0.000268 + dxy : 0.001564 + f0 : 0.000079 f : 0.000222 + f+1 : 0.000021 + f-1 : 0.000002 + f+2 : 0.000026 + f-2 : 0.000070 + f+3 : 0.000012 + f-3 : 0.000013 + 33 H s : -0.000226 s : -0.000226 + pz : 0.000021 p : 0.000013 + px : -0.000007 + py : -0.000001 + 34 C s : -0.000017 s : -0.000017 + pz : 0.000304 p : 0.000153 + px : -0.000002 + py : -0.000149 + dz2 : 0.000037 d : 0.000123 + dxz : -0.000025 + dyz : 0.000049 + dx2y2 : 0.000037 + dxy : 0.000024 + f0 : -0.000000 f : 0.000024 + f+1 : -0.000000 + f-1 : 0.000001 + f+2 : 0.000001 + f-2 : 0.000009 + f+3 : -0.000000 + f-3 : 0.000013 + 35 H s : 0.000030 s : 0.000030 + pz : -0.000000 p : -0.000013 + px : -0.000002 + py : -0.000011 + 36 H s : -0.000013 s : -0.000013 + pz : -0.000001 p : -0.000003 + px : 0.000000 + py : -0.000002 + 37 H s : -0.000191 s : -0.000191 + pz : 0.000016 p : -0.000066 + px : -0.000045 + py : -0.000037 + 38 C s : 0.000339 s : 0.000339 + pz : -0.000009 p : 0.001542 + px : 0.000512 + py : 0.001039 + dz2 : 0.000042 d : 0.000846 + dxz : 0.000178 + dyz : 0.000247 + dx2y2 : -0.000002 + dxy : 0.000381 + f0 : 0.000003 f : 0.000030 + f+1 : 0.000007 + f-1 : 0.000011 + f+2 : 0.000004 + f-2 : 0.000003 + f+3 : -0.000001 + f-3 : 0.000002 + 39 H s : 0.000661 s : 0.000661 + pz : -0.000002 p : 0.000060 + px : 0.000014 + py : 0.000048 + 40 H s : -0.000003 s : -0.000003 + pz : -0.000000 p : 0.000020 + px : 0.000006 + py : 0.000014 + 41 H s : -0.000058 s : -0.000058 + pz : 0.000002 p : 0.000028 + px : 0.000009 + py : 0.000017 + 42 C s : 0.001280 s : 0.001280 + pz : 0.004018 p : 0.005671 + px : 0.001583 + py : 0.000070 + dz2 : 0.000019 d : 0.003048 + dxz : 0.000498 + dyz : 0.001687 + dx2y2 : 0.000012 + dxy : 0.000831 + f0 : 0.000001 f : 0.000156 + f+1 : 0.000008 + f-1 : 0.000111 + f+2 : 0.000001 + f-2 : 0.000021 + f+3 : 0.000011 + f-3 : 0.000002 + 43 H s : 0.002142 s : 0.002142 + pz : 0.000236 p : 0.000301 + px : 0.000068 + py : -0.000003 + 44 C s : -0.000029 s : -0.000029 + pz : 0.000247 p : 0.000052 + px : -0.000103 + py : -0.000092 + dz2 : -0.000003 d : 0.000368 + dxz : -0.000050 + dyz : 0.000346 + dx2y2 : -0.000006 + dxy : 0.000081 + f0 : 0.000010 f : 0.000056 + f+1 : 0.000004 + f-1 : 0.000000 + f+2 : 0.000002 + f-2 : 0.000026 + f+3 : 0.000001 + f-3 : 0.000013 + 45 H s : -0.000049 s : -0.000049 + pz : 0.000001 p : -0.000005 + px : -0.000006 + py : -0.000000 + 46 H s : -0.000181 s : -0.000181 + pz : 0.000021 p : -0.000042 + px : -0.000028 + py : -0.000035 + 47 H s : 0.000013 s : 0.000013 + pz : 0.000001 p : -0.000009 + px : -0.000005 + py : -0.000005 + 48 C s : -0.000047 s : -0.000047 + pz : 0.000280 p : 0.000352 + px : -0.000055 + py : 0.000127 + dz2 : -0.000030 d : 0.000270 + dxz : 0.000108 + dyz : 0.000060 + dx2y2 : 0.000049 + dxy : 0.000083 + f0 : 0.000009 f : 0.000063 + f+1 : 0.000042 + f-1 : 0.000006 + f+2 : 0.000001 + f-2 : 0.000000 + f+3 : 0.000001 + f-3 : 0.000003 + 49 H s : -0.000186 s : -0.000186 + pz : 0.000001 p : 0.000002 + px : 0.000000 + py : 0.000000 + 50 H s : 0.000013 s : 0.000013 + pz : -0.000001 p : -0.000004 + px : 0.000004 + py : -0.000007 + 51 H s : -0.000198 s : -0.000198 + pz : 0.000019 p : -0.000036 + px : -0.000006 + py : -0.000049 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 Fe 25.7164 26.0000 0.2836 6.3337 3.2873 3.0464 + 1 Br 35.4692 35.0000 -0.4692 0.9745 0.9628 0.0117 + 2 Br 35.4705 35.0000 -0.4705 0.9698 0.9570 0.0128 + 3 P 14.7029 15.0000 0.2971 3.9513 3.9478 0.0036 + 4 P 14.6808 15.0000 0.3192 3.8971 3.8933 0.0038 + 5 N 7.1533 7.0000 -0.1533 3.0708 3.0708 0.0000 + 6 N 7.3368 7.0000 -0.3368 3.0249 3.0249 0.0000 + 7 H 0.7813 1.0000 0.2187 0.9541 0.9541 0.0000 + 8 C 6.0443 6.0000 -0.0443 3.8286 3.8285 0.0001 + 9 H 0.8920 1.0000 0.1080 0.9710 0.9710 0.0000 + 10 C 6.3900 6.0000 -0.3900 3.9517 3.9517 0.0000 + 11 H 0.8788 1.0000 0.1212 0.9742 0.9742 0.0000 + 12 H 0.9131 1.0000 0.0869 0.9746 0.9746 0.0000 + 13 H 0.8318 1.0000 0.1682 0.9995 0.9995 0.0000 + 14 C 6.3794 6.0000 -0.3794 3.9095 3.9095 0.0000 + 15 H 0.8759 1.0000 0.1241 0.9720 0.9720 0.0000 + 16 H 0.8652 1.0000 0.1348 0.9677 0.9677 0.0000 + 17 H 0.8817 1.0000 0.1183 0.9735 0.9735 0.0000 + 18 C 6.1320 6.0000 -0.1320 3.9221 3.9221 0.0000 + 19 H 0.9079 1.0000 0.0921 0.9577 0.9577 0.0000 + 20 C 6.3357 6.0000 -0.3357 3.9101 3.9101 -0.0000 + 21 H 0.8836 1.0000 0.1164 0.9704 0.9704 0.0000 + 22 H 0.8519 1.0000 0.1481 1.0016 1.0016 0.0000 + 23 H 0.8802 1.0000 0.1198 0.9740 0.9740 0.0000 + 24 C 6.3750 6.0000 -0.3750 3.9347 3.9347 0.0000 + 25 H 0.8834 1.0000 0.1166 0.9722 0.9722 0.0000 + 26 H 0.8752 1.0000 0.1248 0.9687 0.9687 0.0000 + 27 H 0.8341 1.0000 0.1659 0.9898 0.9898 0.0000 + 28 C 6.2857 6.0000 -0.2857 3.9182 3.9182 0.0000 + 29 H 0.8658 1.0000 0.1342 0.9770 0.9770 0.0000 + 30 H 0.8883 1.0000 0.1117 0.9672 0.9672 0.0000 + 31 H 0.8539 1.0000 0.1461 0.9630 0.9630 0.0000 + 32 C 6.1178 6.0000 -0.1178 3.9456 3.9455 0.0000 + 33 H 0.9035 1.0000 0.0965 0.9691 0.9691 0.0000 + 34 C 6.3604 6.0000 -0.3604 3.9414 3.9414 0.0000 + 35 H 0.8849 1.0000 0.1151 0.9711 0.9711 0.0000 + 36 H 0.8972 1.0000 0.1028 0.9856 0.9856 0.0000 + 37 H 0.8259 1.0000 0.1741 0.9886 0.9886 0.0000 + 38 C 6.3524 6.0000 -0.3524 3.8827 3.8827 0.0000 + 39 H 0.8735 1.0000 0.1265 0.9707 0.9707 0.0000 + 40 H 0.8683 1.0000 0.1317 0.9777 0.9777 0.0000 + 41 H 0.8759 1.0000 0.1241 0.9744 0.9744 0.0000 + 42 C 6.0224 6.0000 -0.0224 3.8714 3.8713 0.0001 + 43 H 0.9179 1.0000 0.0821 0.9685 0.9685 0.0000 + 44 C 6.3753 6.0000 -0.3753 3.9176 3.9176 0.0000 + 45 H 0.8851 1.0000 0.1149 0.9746 0.9746 0.0000 + 46 H 0.8384 1.0000 0.1616 0.9917 0.9917 0.0000 + 47 H 0.8926 1.0000 0.1074 0.9820 0.9820 0.0000 + 48 C 6.3726 6.0000 -0.3726 3.9676 3.9676 0.0000 + 49 H 0.8829 1.0000 0.1171 0.9694 0.9694 0.0000 + 50 H 0.8834 1.0000 0.1166 0.9745 0.9745 0.0000 + 51 H 0.8534 1.0000 0.1466 0.9954 0.9954 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-Fe, 1-Br) : 0.8843 B( 0-Fe, 2-Br) : 0.8938 B( 0-Fe, 3-P ) : 0.6636 +B( 0-Fe, 4-P ) : 0.6609 B( 3-P , 5-N ) : 1.1011 B( 3-P , 8-C ) : 0.9275 +B( 3-P , 18-C ) : 0.9517 B( 4-P , 6-N ) : 1.0542 B( 4-P , 32-C ) : 0.9424 +B( 4-P , 42-C ) : 0.9358 B( 5-N , 6-N ) : 0.9151 B( 5-N , 28-C ) : 0.9497 +B( 6-N , 7-H ) : 0.8939 B( 8-C , 9-H ) : 0.9136 B( 8-C , 10-C ) : 0.9831 +B( 8-C , 14-C ) : 0.9528 B( 10-C , 11-H ) : 0.9530 B( 10-C , 12-H ) : 0.9701 +B( 10-C , 13-H ) : 0.9440 B( 14-C , 15-H ) : 0.9574 B( 14-C , 16-H ) : 0.9673 +B( 14-C , 17-H ) : 0.9630 B( 18-C , 19-H ) : 0.9186 B( 18-C , 20-C ) : 0.9785 +B( 18-C , 24-C ) : 0.9752 B( 20-C , 21-H ) : 0.9512 B( 20-C , 22-H ) : 0.9521 +B( 20-C , 23-H ) : 0.9635 B( 24-C , 25-H ) : 0.9554 B( 24-C , 26-H ) : 0.9632 +B( 24-C , 27-H ) : 0.9528 B( 28-C , 29-H ) : 0.9594 B( 28-C , 30-H ) : 0.9567 +B( 28-C , 31-H ) : 0.9545 B( 32-C , 33-H ) : 0.9120 B( 32-C , 34-C ) : 1.0168 +B( 32-C , 38-C ) : 0.9602 B( 34-C , 35-H ) : 0.9543 B( 34-C , 36-H ) : 0.9607 +B( 34-C , 37-H ) : 0.9520 B( 38-C , 39-H ) : 0.9573 B( 38-C , 40-H ) : 0.9632 +B( 38-C , 41-H ) : 0.9628 B( 42-C , 43-H ) : 0.9165 B( 42-C , 44-C ) : 0.9760 +B( 42-C , 48-C ) : 0.9835 B( 44-C , 45-H ) : 0.9530 B( 44-C , 46-H ) : 0.9458 +B( 44-C , 47-H ) : 0.9675 B( 48-C , 49-H ) : 0.9478 B( 48-C , 50-H ) : 0.9664 +B( 48-C , 51-H ) : 0.9502 + + +------------------ +HIRSHFELD ANALYSIS +------------------ + +Total integrated alpha density = 127.000133384 +Total integrated beta density = 123.000132948 + + ATOM CHARGE SPIN + 0 Fe 0.075936 3.439948 + 1 Br -0.286666 0.192979 + 2 Br -0.294198 0.201236 + 3 P 0.205532 0.055551 + 4 P 0.217499 0.055607 + 5 N -0.093105 0.002519 + 6 N -0.140547 -0.000908 + 7 H 0.101159 -0.000102 + 8 C -0.036330 0.007057 + 9 H 0.041217 0.000060 + 10 C -0.066544 0.000585 + 11 H 0.031018 -0.000147 + 12 H 0.015626 0.000032 + 13 H 0.020505 0.001836 + 14 C -0.066166 0.003060 + 15 H 0.029374 0.001300 + 16 H 0.025314 0.000194 + 17 H 0.022225 0.000137 + 18 C -0.032483 0.004826 + 19 H 0.023574 0.003096 + 20 C -0.064966 0.000464 + 21 H 0.027412 -0.000141 + 22 H 0.025453 0.001189 + 23 H 0.021285 0.000053 + 24 C -0.060026 0.000472 + 25 H 0.030315 0.000043 + 26 H 0.026419 0.000022 + 27 H 0.033511 0.000341 + 28 C -0.009178 0.000518 + 29 H 0.032318 0.000153 + 30 H 0.022926 0.000389 + 31 H 0.037654 0.000266 + 32 C -0.026965 0.005739 + 33 H 0.035469 0.000055 + 34 C -0.060999 0.000449 + 35 H 0.030328 0.000010 + 36 H 0.025538 0.000017 + 37 H 0.031436 0.000533 + 38 C -0.064324 0.002768 + 39 H 0.030095 0.001081 + 40 H 0.024039 0.000144 + 41 H 0.028910 0.000130 + 42 C -0.035044 0.009832 + 43 H 0.028134 0.003303 + 44 C -0.062068 0.000549 + 45 H 0.030128 0.000006 + 46 H 0.033328 0.000460 + 47 H 0.023646 0.000056 + 48 C -0.064245 0.000853 + 49 H 0.028362 -0.000112 + 50 H 0.021353 0.000087 + 51 H 0.026549 0.001409 + + TOTAL -0.000266 4.000000 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 39 sec + +Total time .... 99.587 sec +Sum of individual times .... 94.625 sec ( 95.0%) + +Fock matrix formation .... 67.030 sec ( 67.3%) + Split-RI-J .... 8.466 sec ( 12.6% of F) + Chain of spheres X .... 38.140 sec ( 56.9% of F) + XC integration .... 15.433 sec ( 23.0% of F) + Basis function eval. .... 0.558 sec ( 3.6% of XC) + Density eval. .... 4.875 sec ( 31.6% of XC) + XC-Functional eval. .... 0.144 sec ( 0.9% of XC) + XC-Potential eval. .... 2.759 sec ( 17.9% of XC) +Diagonalization .... 13.698 sec ( 13.8%) +Density matrix formation .... 0.621 sec ( 0.6%) +Population analysis .... 3.729 sec ( 3.7%) +Initial guess .... 0.607 sec ( 0.6%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 6.287 sec ( 6.3%) +Grid generation .... 2.653 sec ( 2.7%) + +Maximum memory used throughout the entire SCF-calculation: 240.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD3 V3.1 Rev 1 + USING Becke-Johnson damping +------------------------------------------------------------------------------- +The TPSSH functional is recognized +Active option DFTDOPT ... 4 + +molecular C6(AA) [au] = 33739.620482 + + + DFT-D V3 + parameters + s6 scaling factor : 1.0000 + a1 scaling factor : 0.4529 + s8 scaling factor : 2.2382 + a2 scaling factor : 4.6550 + ad hoc parameters k1-k3 : 16.0000 1.3333 -4.0000 + + Edisp/kcal,au: -65.900079573664 -0.105018450347 + E6 /kcal : -29.845586504 + E8 /kcal : -36.054493070 + % E8 : 54.710849066 + +------------------------- ---------------- +Dispersion correction -0.105018450 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -7719.347579614914 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... AJALIH_5_SPE.gbw +Electron density ... AJALIH_5_SPE.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.041640, -0.319388 0.086827) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 9.86073 -76.33054 21.17886 +Nuclear contribution : -10.41005 79.84711 -21.70664 + ----------------------------------------- +Total Dipole Moment : -0.54932 3.51657 -0.52778 + ----------------------------------------- +Magnitude (a.u.) : 3.59813 +Magnitude (Debye) : 9.14573 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.005923 0.005526 0.005116 +Rotational constants in MHz : 177.569312 165.677971 153.366179 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.857349 3.482402 -0.290496 +x,y,z [Debye]: 2.179208 8.851563 -0.738382 + + + +Timings for individual modules: + +Sum of individual times ... 3064.505 sec (= 51.075 min) +GTO integral calculation ... 1539.515 sec (= 25.659 min) 50.2 % +SCF iterations ... 1524.990 sec (= 25.417 min) 49.8 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 1 hours 16 minutes 32 seconds 830 msec diff --git a/examples/data/AJALIH/AJALIH_5_SPE_property.txt b/examples/data/AJALIH/AJALIH_5_SPE_property.txt new file mode 100644 index 00000000..afb49bab --- /dev/null +++ b/examples/data/AJALIH/AJALIH_5_SPE_property.txt @@ -0,0 +1,258 @@ +------------------------------------------------------------- +----------------------- !PROPERTIES! ------------------------ +------------------------------------------------------------- +# ----------------------------------------------------------- +$ PAL_Flags + description: The PAL Flags + geom. index: 1 + prop. index: 1 + Diskflag: 2 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 1 + prop. index: 1 + SCF Energy: -7719.2425611646 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 1 + prop. index: 1 + Number of Alpha Electrons 127.0001333722 + Number of Beta Electrons 123.0001329532 + Total number of Electrons 250.0002663255 + Exchange energy -334.5302912614 + Correlation energy -9.8481391116 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -344.3784303729 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -7719.2425611646 +# ----------------------------------------------------------- +$ Mayer_Pop + description: The Mayer population analysis + geom. index: 1 + prop. index: 1 + Number of atoms : 52 + Threshold for printing : 0.1000000 + Number of bond orders printed : 52 + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + ATOM NA ZA QA VA BVA FA + 0 0 25.7164 26.0000 0.2836 6.3337 3.2873 3.0464 + 1 0 35.4692 35.0000 -0.4692 0.9745 0.9628 0.0117 + 2 0 35.4705 35.0000 -0.4705 0.9698 0.9570 0.0128 + 3 0 14.7029 15.0000 0.2971 3.9513 3.9477 0.0036 + 4 0 14.6808 15.0000 0.3192 3.8971 3.8933 0.0038 + 5 0 7.1533 7.0000 -0.1533 3.0708 3.0708 0.0000 + 6 0 7.3368 7.0000 -0.3368 3.0249 3.0249 0.0000 + 7 0 0.7813 1.0000 0.2187 0.9541 0.9541 0.0000 + 8 0 6.0443 6.0000 -0.0443 3.8286 3.8285 0.0001 + 9 0 0.8920 1.0000 0.1080 0.9710 0.9710 0.0000 + 10 0 6.3900 6.0000 -0.3900 3.9517 3.9517 0.0000 + 11 0 0.8788 1.0000 0.1212 0.9742 0.9742 0.0000 + 12 0 0.9131 1.0000 0.0869 0.9746 0.9746 0.0000 + 13 0 0.8318 1.0000 0.1682 0.9995 0.9995 0.0000 + 14 0 6.3794 6.0000 -0.3794 3.9095 3.9095 0.0000 + 15 0 0.8759 1.0000 0.1241 0.9720 0.9720 0.0000 + 16 0 0.8652 1.0000 0.1348 0.9677 0.9677 0.0000 + 17 0 0.8817 1.0000 0.1183 0.9735 0.9735 0.0000 + 18 0 6.1320 6.0000 -0.1320 3.9221 3.9221 0.0000 + 19 0 0.9079 1.0000 0.0921 0.9577 0.9577 0.0000 + 20 0 6.3357 6.0000 -0.3357 3.9101 3.9101 -0.0000 + 21 0 0.8836 1.0000 0.1164 0.9704 0.9704 0.0000 + 22 0 0.8519 1.0000 0.1481 1.0016 1.0016 0.0000 + 23 0 0.8802 1.0000 0.1198 0.9740 0.9740 0.0000 + 24 0 6.3750 6.0000 -0.3750 3.9347 3.9347 0.0000 + 25 0 0.8834 1.0000 0.1166 0.9722 0.9722 0.0000 + 26 0 0.8752 1.0000 0.1248 0.9687 0.9687 0.0000 + 27 0 0.8341 1.0000 0.1659 0.9898 0.9898 0.0000 + 28 0 6.2857 6.0000 -0.2857 3.9182 3.9182 0.0000 + 29 0 0.8658 1.0000 0.1342 0.9770 0.9770 0.0000 + 30 0 0.8883 1.0000 0.1117 0.9672 0.9672 0.0000 + 31 0 0.8539 1.0000 0.1461 0.9630 0.9630 0.0000 + 32 0 6.1178 6.0000 -0.1178 3.9456 3.9456 0.0000 + 33 0 0.9035 1.0000 0.0965 0.9691 0.9691 0.0000 + 34 0 6.3604 6.0000 -0.3604 3.9414 3.9414 0.0000 + 35 0 0.8849 1.0000 0.1151 0.9711 0.9711 0.0000 + 36 0 0.8972 1.0000 0.1028 0.9856 0.9856 0.0000 + 37 0 0.8259 1.0000 0.1741 0.9886 0.9886 0.0000 + 38 0 6.3524 6.0000 -0.3524 3.8827 3.8827 0.0000 + 39 0 0.8735 1.0000 0.1265 0.9707 0.9707 0.0000 + 40 0 0.8683 1.0000 0.1317 0.9777 0.9777 0.0000 + 41 0 0.8759 1.0000 0.1241 0.9744 0.9744 0.0000 + 42 0 6.0224 6.0000 -0.0224 3.8714 3.8713 0.0001 + 43 0 0.9179 1.0000 0.0821 0.9685 0.9685 0.0000 + 44 0 6.3753 6.0000 -0.3753 3.9176 3.9176 0.0000 + 45 0 0.8851 1.0000 0.1149 0.9746 0.9746 0.0000 + 46 0 0.8384 1.0000 0.1616 0.9917 0.9917 0.0000 + 47 0 0.8926 1.0000 0.1074 0.9820 0.9820 0.0000 + 48 0 6.3726 6.0000 -0.3726 3.9676 3.9676 0.0000 + 49 0 0.8829 1.0000 0.1171 0.9694 0.9694 0.0000 + 50 0 0.8834 1.0000 0.1166 0.9745 0.9745 0.0000 + 51 0 0.8534 1.0000 0.1466 0.9954 0.9954 0.0000 + Bond orders larger than 0.1000000 + Atom A A.N. of A Atom B A.N. of B Bond order + 0 26 1 35 0.884310 + 0 26 2 35 0.893839 + 0 26 3 15 0.663645 + 0 26 4 15 0.660922 + 3 15 5 7 1.101134 + 3 15 8 6 0.927513 + 3 15 18 6 0.951658 + 4 15 6 7 1.054231 + 4 15 32 6 0.942406 + 4 15 42 6 0.935786 + 5 7 6 7 0.915110 + 5 7 28 6 0.949725 + 6 7 7 1 0.893915 + 8 6 9 1 0.913566 + 8 6 10 6 0.983097 + 8 6 14 6 0.952812 + 10 6 11 1 0.953028 + 10 6 12 1 0.970050 + 10 6 13 1 0.943993 + 14 6 15 1 0.957414 + 14 6 16 1 0.967292 + 14 6 17 1 0.962974 + 18 6 19 1 0.918565 + 18 6 20 6 0.978465 + 18 6 24 6 0.975247 + 20 6 21 1 0.951186 + 20 6 22 1 0.952056 + 20 6 23 1 0.963494 + 24 6 25 1 0.955406 + 24 6 26 1 0.963188 + 24 6 27 1 0.952751 + 28 6 29 1 0.959368 + 28 6 30 1 0.956733 + 28 6 31 1 0.954482 + 32 6 33 1 0.911951 + 32 6 34 6 1.016777 + 32 6 38 6 0.960203 + 34 6 35 1 0.954272 + 34 6 36 1 0.960661 + 34 6 37 1 0.952045 + 38 6 39 1 0.957253 + 38 6 40 1 0.963179 + 38 6 41 1 0.962812 + 42 6 43 1 0.916523 + 42 6 44 6 0.976011 + 42 6 48 6 0.983486 + 44 6 45 1 0.952953 + 44 6 46 1 0.945758 + 44 6 47 1 0.967542 + 48 6 49 1 0.947767 + 48 6 50 1 0.966435 + 48 6 51 1 0.950189 +# ----------------------------------------------------------- +$ VdW_Correction + description: The Van der Waals Correction + geom. index: 1 + prop. index: 1 + Van der Waals Correction: -0.1050184503 +# ----------------------------------------------------------- +$ Calculation_Info + description: Details of the calculation + geom. index: 1 + prop. index: 1 + Multiplicity: 5 + Charge: 0 + number of atoms: 52 + number of electrons: 0 + number of frozen core electrons: 1 + number of correlated electrons: 0 + number of basis functions: 872 + number of aux C basis functions: 0 + number of aux J basis functions: 1394 + number of aux JK basis functions: 0 + number of aux CABS basis functions: 0 + Total Energy -7719.347580 +# ----------------------------------------------------------- +$ SCF_Electric_Properties + description: The SCF Calculated Electric Properties + geom. index: 1 + prop. index: 1 + Filename : AJALIH_5_SPE.scfp + Do Dipole Moment Calculation : true + Do Quadrupole Moment Calculation : false + Do Polarizability Calculation : false +** Dipole moment part of electric properties ** + Magnitude of dipole moment (Debye) : 9.1457272430 + Electronic Contribution: + 0 + 0 9.860734 + 1 -76.330541 + 2 21.178863 + Nuclear Contribution: + 0 + 0 -10.410053 + 1 79.847110 + 2 -21.706639 + Total Dipole moment: + 0 + 0 -0.549319 + 1 3.516570 + 2 -0.527776 +# ------------------------------------------------------------- +----------------------- !GEOMETRIES! ------------------------ +# ------------------------------------------------------------- +------------------------ !GEOMETRY! ------------------------- + Number of atoms: 52 + Geometry Index: 1 + Coordinates: + 0 Fe 0.140050000000 -0.960280000000 0.248600000000 + 1 Br 0.047600000000 -2.717700000000 -1.350520000000 + 2 Br 0.510980000000 -1.669250000000 2.489940000000 + 3 P -1.670450000000 0.646300000000 0.041540000000 + 4 P 1.491370000000 1.004070000000 -0.306910000000 + 5 N -0.939080000000 2.010590000000 -0.662280000000 + 6 N 0.405530000000 2.319970000000 -0.341540000000 + 7 H 0.454330000000 2.856590000000 0.532750000000 + 8 C -2.552040000000 1.051180000000 1.622530000000 + 9 H -2.909530000000 0.060970000000 1.963460000000 + 10 C -1.544120000000 1.566080000000 2.634970000000 + 11 H -2.015750000000 1.689080000000 3.625140000000 + 12 H -1.158220000000 2.559270000000 2.336840000000 + 13 H -0.693420000000 0.874230000000 2.749060000000 + 14 C -3.727340000000 2.015250000000 1.487990000000 + 15 H -4.188470000000 2.188530000000 2.476120000000 + 16 H -4.519000000000 1.639880000000 0.819330000000 + 17 H -3.396640000000 2.996550000000 1.106530000000 + 18 C -3.006940000000 0.251470000000 -1.157040000000 + 19 H -3.732050000000 1.085180000000 -1.138590000000 + 20 C -2.445340000000 0.093840000000 -2.583960000000 + 21 H -3.266430000000 -0.159430000000 -3.276170000000 + 22 H -1.706600000000 -0.723760000000 -2.612260000000 + 23 H -1.958530000000 1.011060000000 -2.946400000000 + 24 C -3.712050000000 -1.031920000000 -0.701230000000 + 25 H -4.504410000000 -1.300550000000 -1.420330000000 + 26 H -4.184840000000 -0.928530000000 0.289440000000 + 27 H -2.994920000000 -1.869410000000 -0.658240000000 + 28 C -1.638400000000 3.167640000000 -1.223000000000 + 29 H -1.098470000000 3.521870000000 -2.117760000000 + 30 H -1.702790000000 4.007810000000 -0.502050000000 + 31 H -2.660910000000 2.886080000000 -1.511560000000 + 32 C 2.683230000000 1.671700000000 0.941880000000 + 33 H 2.010240000000 1.869590000000 1.799060000000 + 34 C 3.700790000000 0.625350000000 1.408450000000 + 35 H 4.244370000000 1.007590000000 2.289290000000 + 36 H 4.448360000000 0.404400000000 0.630770000000 + 37 H 3.200720000000 -0.313730000000 1.697850000000 + 38 C 3.361160000000 2.981450000000 0.510650000000 + 39 H 3.920040000000 3.411330000000 1.359700000000 + 40 H 2.641300000000 3.737390000000 0.156150000000 + 41 H 4.085320000000 2.800490000000 -0.301400000000 + 42 C 2.310220000000 1.036310000000 -1.960460000000 + 43 H 2.771560000000 2.032840000000 -2.076460000000 + 44 C 3.355560000000 -0.074190000000 -2.025370000000 + 45 H 3.751740000000 -0.156930000000 -3.052160000000 + 46 H 2.901400000000 -1.046850000000 -1.766540000000 + 47 H 4.211700000000 0.097570000000 -1.355270000000 + 48 C 1.262930000000 0.808060000000 -3.035060000000 + 49 H 1.736520000000 0.821470000000 -4.032210000000 + 50 H 0.477480000000 1.580870000000 -3.022290000000 + 51 H 0.779390000000 -0.173710000000 -2.899810000000 diff --git a/examples/data/CEHZOF/CEHZOF.xyz b/examples/data/CEHZOF/CEHZOF.xyz new file mode 100644 index 00000000..f8283bd0 --- /dev/null +++ b/examples/data/CEHZOF/CEHZOF.xyz @@ -0,0 +1,28 @@ +26 +0 1 + I -0.691564 6.065851 10.218679 + Co -0.896730 6.291743 12.801124 + S -3.111547 5.942715 12.672839 + C -0.900957 4.763642 14.175690 + C -0.461276 5.983590 14.795995 + C 0.713137 6.405881 14.113956 + H 1.264840 7.323863 14.311032 + C 0.993227 5.481683 13.083596 + H 1.802106 5.559932 12.358853 + C 0.015965 4.473016 13.122433 + H -0.056529 3.635907 12.428292 + C -2.210760 4.059666 14.447381 + H -2.673227 4.493474 15.348774 + H -2.035736 2.991419 14.671175 + C -3.111610 4.202498 13.259335 + H -2.727972 3.649740 12.386330 + H -4.146425 3.867362 13.435280 + C -3.945153 6.793732 14.050514 + H -3.869637 7.852090 13.755824 + H -3.340371 6.686944 14.965041 + C -5.368941 6.350425 14.251741 + H -5.442055 5.313038 14.619953 + H -5.857396 6.994746 15.002527 + H -5.951474 6.421791 13.318039 + I -1.173397 8.852094 12.837558 + H -0.948251 6.502776 15.620742 diff --git a/examples/data/CEHZOF/CEHZOF_1_SPE.densities b/examples/data/CEHZOF/CEHZOF_1_SPE.densities new file mode 100644 index 00000000..5ae3cdb6 Binary files /dev/null and b/examples/data/CEHZOF/CEHZOF_1_SPE.densities differ diff --git a/examples/data/CEHZOF/CEHZOF_1_SPE.gbw b/examples/data/CEHZOF/CEHZOF_1_SPE.gbw new file mode 100644 index 00000000..219cc881 Binary files /dev/null and b/examples/data/CEHZOF/CEHZOF_1_SPE.gbw differ diff --git a/examples/data/CEHZOF/CEHZOF_1_SPE.out b/examples/data/CEHZOF/CEHZOF_1_SPE.out new file mode 100644 index 00000000..6084b842 --- /dev/null +++ b/examples/data/CEHZOF/CEHZOF_1_SPE.out @@ -0,0 +1,2152 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.3 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 5.1.0 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED + Core in use : Zen + Copyright (c) 2011-2014, The OpenBLAS Project + + + + +*************************************** +The coordinates will be read from file: CEHZOF.xyz +*************************************** + + +Your calculation utilizes the atom-pairwise dispersion correction +with the Becke-Johnson damping scheme (D3BJ) +Cite in your paper: +S.Grimme, S.Ehrlich, L.Goerigk, J Comput Chem, (2011), 32, 1456–1465 +S.Grimme, J.Antony, S.Ehrlich and H.Krieg, J.Chem.Phys., 132, (2010), 154104 + + +================================================================================ + +cite the ECPs for I [Def2-ECP] as follows: +Ce-Yb(ecp-28): M. Dolg, H. Stoll, H.Preuss, J. Chem. Phys., 1989, 90, 1730-1734. +Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta, 1990, 77, 123-141. +In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563-2569. +Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113-11123. +Rb(ecp-28), Cs(ecp-46): T. Leininger, A. Nicklass, W. Kuechle, H. Stoll, M. Dolg, A. Bergner, Chem. Phys. Lett., 1996, 255, 274-280. +Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360-1366. +La(ecp-46): M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta, 1989, 75, 173-194. +Lu(ecp-28): X. Cao, M. Dolg, J. Chem. Phys., 2001, 115, 7348-7355. + +ECP parameters for I [Def2-ECP] have been obtained from: +TURBOMOLE (7.0.2) + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-TZVP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +----- AuxJ basis set information ----- +Your calculation utilizes the auxiliary basis: def2/J + F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of the SHARK integral package has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = CEHZOF_1_SPE.inp +| 1> ! TPSSh D3BJ RIJCOSX def2-TZVP def2/J Slowconv Hirshfeld +| 2> %PAL NPROCS 64 END +| 3> %scf +| 4> MaxIter 1500 +| 5> SOSCFStart 0.00033 +| 6> end +| 7> +| 8> *xyzfile 0 1 CEHZOF.xyz +| 9> +| 10> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + I -0.691564 6.065851 10.218679 + Co -0.896730 6.291743 12.801124 + S -3.111547 5.942715 12.672839 + C -0.900957 4.763642 14.175690 + C -0.461276 5.983590 14.795995 + C 0.713137 6.405881 14.113956 + H 1.264840 7.323863 14.311032 + C 0.993227 5.481683 13.083596 + H 1.802106 5.559932 12.358853 + C 0.015965 4.473016 13.122433 + H -0.056529 3.635907 12.428292 + C -2.210760 4.059666 14.447381 + H -2.673227 4.493474 15.348774 + H -2.035736 2.991419 14.671175 + C -3.111610 4.202498 13.259335 + H -2.727972 3.649740 12.386330 + H -4.146425 3.867362 13.435280 + C -3.945153 6.793732 14.050514 + H -3.869637 7.852090 13.755824 + H -3.340371 6.686944 14.965041 + C -5.368941 6.350425 14.251741 + H -5.442055 5.313038 14.619953 + H -5.857396 6.994746 15.002527 + H -5.951474 6.421791 13.318039 + I -1.173397 8.852094 12.837558 + H -0.948251 6.502776 15.620742 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 I 25.0000* 0 126.900 -1.306867 11.462797 19.310505 + 1 Co 27.0000 0 58.930 -1.694574 11.889671 24.190619 + 2 S 16.0000 0 32.060 -5.879972 11.230104 23.948195 + 3 C 6.0000 0 12.011 -1.702562 9.001979 26.788172 + 4 C 6.0000 0 12.011 -0.871685 11.307346 27.960378 + 5 C 6.0000 0 12.011 1.347634 12.105361 26.671512 + 6 H 1.0000 0 1.008 2.390201 13.840095 27.043931 + 7 C 6.0000 0 12.011 1.876927 10.358880 24.724413 + 8 H 1.0000 0 1.008 3.405487 10.506749 23.354847 + 9 C 6.0000 0 12.011 0.030169 8.452775 24.797805 + 10 H 1.0000 0 1.008 -0.106824 6.870868 23.486068 + 11 C 6.0000 0 12.011 -4.177731 7.671657 27.301593 + 12 H 1.0000 0 1.008 -5.051667 8.491435 29.004979 + 13 H 1.0000 0 1.008 -3.846984 5.652963 27.724503 + 14 C 6.0000 0 12.011 -5.880091 7.941570 25.056512 + 15 H 1.0000 0 1.008 -5.155120 6.897009 23.406772 + 16 H 1.0000 0 1.008 -7.835608 7.308255 25.389000 + 17 C 6.0000 0 12.011 -7.455259 12.838293 26.551624 + 18 H 1.0000 0 1.008 -7.312554 14.838300 25.994740 + 19 H 1.0000 0 1.008 -6.312386 12.636493 28.279829 + 20 C 6.0000 0 12.011 -10.145828 12.000564 26.931887 + 21 H 1.0000 0 1.008 -10.283994 10.040187 27.627707 + 22 H 1.0000 0 1.008 -11.068874 13.218154 28.350667 + 23 H 1.0000 0 1.008 -11.246656 12.135426 25.167446 + 24 I 25.0000* 0 126.900 -2.217399 16.728033 24.259469 + 25 H 1.0000 0 1.008 -1.791935 12.288466 29.518924 +* core charge reduced due to ECP + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + I 0 0 0 0.000000000000 0.00000000 0.00000000 + Co 1 0 0 2.600411979138 0.00000000 0.00000000 + S 2 1 0 2.245816539590 90.43436493 0.00000000 + C 2 1 3 2.055369120641 126.85031825 84.63446110 + C 4 2 1 1.437487668639 69.94033924 155.47260946 + C 5 4 2 1.422235135542 107.31471311 299.46230456 + H 6 5 4 1.088993159900 125.58064864 176.85958975 + C 6 5 4 1.412173530733 108.62393121 0.61575623 + H 8 6 5 1.088880415239 125.86917535 176.91885019 + C 8 6 5 1.404976315139 108.16280096 359.24702488 + H 10 8 6 1.089880078632 125.45620160 177.69944031 + C 4 2 1 1.511615727249 117.91911146 276.04037328 + H 12 4 2 1.102077332768 109.10482655 262.98623117 + H 12 4 2 1.105381747642 110.44181230 146.45040646 + C 12 4 2 1.497793377219 109.52245072 24.70321870 + H 15 12 4 1.102205630376 111.78265398 67.53695920 + H 15 12 4 1.101868806050 114.15390712 189.82992431 + C 3 2 1 1.821295501326 109.60631772 208.81493935 + H 18 3 2 1.101211386846 102.43109761 72.67552063 + H 18 3 2 1.101600916029 109.35350968 320.41606526 + C 18 3 2 1.504721127227 113.36450006 194.23408168 + H 21 18 3 1.103221429138 112.60478975 68.61552106 + H 21 18 3 1.103366419582 109.74536463 187.71143430 + H 21 18 3 1.102831458950 111.56267372 307.03086800 + I 2 1 3 2.575513406769 96.25077204 267.10571083 + H 5 4 2 1.089452324441 126.46925263 118.18331544 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + I 0 0 0 0.000000000000 0.00000000 0.00000000 + Co 1 0 0 4.914066475939 0.00000000 0.00000000 + S 2 1 0 4.243978206857 90.43436493 0.00000000 + C 2 1 3 3.884084742131 126.85031825 84.63446110 + C 4 2 1 2.716458014617 69.94033924 155.47260946 + C 5 4 2 2.687634904215 107.31471311 299.46230456 + H 6 5 4 2.057898833925 125.58064864 176.85958975 + C 6 5 4 2.668621226659 108.62393121 0.61575623 + H 8 6 5 2.057685777392 125.86917535 176.91885019 + C 8 6 5 2.655020460259 108.16280096 359.24702488 + H 10 8 6 2.059574867430 125.45620160 177.69944031 + C 4 2 1 2.856539744228 117.91911146 276.04037328 + H 12 4 2 2.082624337335 109.10482655 262.98623117 + H 12 4 2 2.088868776479 110.44181230 146.45040646 + C 12 4 2 2.830419288144 109.52245072 24.70321870 + H 15 12 4 2.082866784677 111.78265398 67.53695920 + H 15 12 4 2.082230278945 114.15390712 189.82992431 + C 3 2 1 3.441749706449 109.60631772 208.81493935 + H 18 3 2 2.080987936695 102.43109761 72.67552063 + H 18 3 2 2.081724040173 109.35350968 320.41606526 + C 18 3 2 2.843510838383 113.36450006 194.23408168 + H 21 18 3 2.084786366144 112.60478975 68.61552106 + H 21 18 3 2.085060358376 109.74536463 187.71143430 + H 21 18 3 2.084049429288 111.56267372 307.03086800 + I 2 1 3 4.867014993036 96.25077204 267.10571083 + H 5 4 2 2.058766529158 126.46925263 118.18331544 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 5 groups of distinct atoms + + Group 1 Type I : 11s10p8d2f contracted to 6s5p3d2f pattern {521111/34111/611/11} + Group 2 Type Co : 17s11p7d1f contracted to 6s4p4d1f pattern {842111/6311/4111/1} + Group 3 Type S : 14s9p3d1f contracted to 5s5p2d1f pattern {73211/51111/21/1} + Group 4 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} + Group 5 Type H : 5s1p contracted to 3s1p pattern {311/1} + +Atom 0I basis set group => 1 +Atom 1Co basis set group => 2 +Atom 2S basis set group => 3 +Atom 3C basis set group => 4 +Atom 4C basis set group => 4 +Atom 5C basis set group => 4 +Atom 6H basis set group => 5 +Atom 7C basis set group => 4 +Atom 8H basis set group => 5 +Atom 9C basis set group => 4 +Atom 10H basis set group => 5 +Atom 11C basis set group => 4 +Atom 12H basis set group => 5 +Atom 13H basis set group => 5 +Atom 14C basis set group => 4 +Atom 15H basis set group => 5 +Atom 16H basis set group => 5 +Atom 17C basis set group => 4 +Atom 18H basis set group => 5 +Atom 19H basis set group => 5 +Atom 20C basis set group => 4 +Atom 21H basis set group => 5 +Atom 22H basis set group => 5 +Atom 23H basis set group => 5 +Atom 24I basis set group => 1 +Atom 25H basis set group => 5 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 5 groups of distinct atoms + + Group 1 Type I : 11s5p5d3f1g contracted to 8s4p3d2f1g pattern {41111111/2111/311/21/1} + Group 2 Type Co : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} + Group 3 Type S : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} + Group 4 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 5 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0I basis set group => 1 +Atom 1Co basis set group => 2 +Atom 2S basis set group => 3 +Atom 3C basis set group => 4 +Atom 4C basis set group => 4 +Atom 5C basis set group => 4 +Atom 6H basis set group => 5 +Atom 7C basis set group => 4 +Atom 8H basis set group => 5 +Atom 9C basis set group => 4 +Atom 10H basis set group => 5 +Atom 11C basis set group => 4 +Atom 12H basis set group => 5 +Atom 13H basis set group => 5 +Atom 14C basis set group => 4 +Atom 15H basis set group => 5 +Atom 16H basis set group => 5 +Atom 17C basis set group => 4 +Atom 18H basis set group => 5 +Atom 19H basis set group => 5 +Atom 20C basis set group => 4 +Atom 21H basis set group => 5 +Atom 22H basis set group => 5 +Atom 23H basis set group => 5 +Atom 24I basis set group => 1 +Atom 25H basis set group => 5 +------------------------- +ECP PARAMETER INFORMATION +------------------------- + + Group 1, Type I ECP Def2-ECP (replacing 28 core electrons, lmax=3) + +Atom 0I ECP group => 1 +Atom 24I ECP group => 1 + + + + ************************************************************ + * Program running with 64 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file CEHZOF_1_SPE.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 26 +Number of basis functions ... 539 +Number of shells ... 211 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 840 + # of shells in Aux-J ... 276 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 1.000000e-10 +Primitive cut-off ... 1.000000e-11 +Primitive pair pre-selection threshold ... 1.000000e-11 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 211 +Organizing shell pair data ... done ( 0.2 sec) +Shell pair information +Total number of shell pairs ... 22366 +Shell pairs after pre-screening ... 18481 +Total number of primitive shell pairs ... 73938 +Primitive shell pairs kept ... 41394 + la=0 lb=0: 4533 shell pairs + la=1 lb=0: 5205 shell pairs + la=1 lb=1: 1528 shell pairs + la=2 lb=0: 2716 shell pairs + la=2 lb=1: 1563 shell pairs + la=2 lb=2: 429 shell pairs + la=3 lb=0: 1253 shell pairs + la=3 lb=1: 750 shell pairs + la=3 lb=2: 403 shell pairs + la=3 lb=3: 101 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating ECP integrals ... done ( 1.2 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1955.401286676237 Eh + +SHARK setup successfully completed in 1.8 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 35.3 MB + + + ************************************************************ + * Program running with 64 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... TPSS + Correlation Functional Correlation .... TPSS + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.100000 + Scaling of DF-GGA-X ScalDFX .... 0.900000 + Scaling of DF-GGA-C ScalDFC .... 1.000000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 5.200000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 840 + RIJ-COSX (HFX calculated with COS-X)).... on + + +General Settings: + Integral files IntName .... CEHZOF_1_SPE + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 160 + Basis Dimension Dim .... 539 + Nuclear Repulsion ENuc .... 1955.4012866762 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 0 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 20 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 16 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold I (grad. norm) .... 5.000e-05 + Converg. threshold II (energy diff.) .... 1.000e-06 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 0.010 + NR start threshold (gradient norm) .... 0.001 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Orbital update algorithm .... Taylor + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Quad. conv. algorithm .... NR + SOSCF CNVSOSCF .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0000 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.8500 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.0300 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 1500 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.398e-05 +Time for diagonalization ... 0.048 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.074 sec +Total time needed ... 0.126 sec + +Time for model grid setup = 0.186 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done + calling /store/marvel/mr31/rlaplaza/orca_5_0_3_linux_x86-64_shared_openmpi411/orca CEHZOF_1_SPE_atom53.inp > CEHZOF_1_SPE_atom53.out in order to generate an atomic fitting density for atom 0 (I with ECP) on-the-fly... + atom 0 (I ), assumed electronic state with S=2: 1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p5 ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.1 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 215.994766706 + EX = -479.065010048 + EC = -9.872468688 + EX+EC = -488.937478736 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 410.9 sec) + ------------------ +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 134824 +Total number of batches ... 2120 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5186 +Time for grid setup = 0.710 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 16404 +Total number of batches ... 270 +Average number of points per batch ... 60 +Average number of grid points per atom ... 631 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 35487 +Total number of batches ... 567 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1365 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 76483 +Total number of batches ... 1208 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2942 +UseSFitting ... on + +Time for X-Grid setup = 0.747 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -2726.9314706590 0.000000000000 0.04803527 0.00052116 0.5764532 0.8500 + 1 -2727.0355041492 -0.104033490240 0.04043918 0.00049979 0.4817347 0.8500 + ***Turning on DIIS*** + 2 -2727.1013709425 -0.065866793318 0.03179017 0.00038984 0.4019278 0.8500 + 3 -2727.1439637023 -0.042592759792 0.01934970 0.00025559 0.3358518 0.8500 + 4 -2727.1756880783 -0.031724375999 0.01240033 0.00019764 0.2838091 0.8500 + 5 -2727.1994791329 -0.023791054567 0.01031932 0.00015559 0.2409349 0.8500 + 6 -2727.2191021747 -0.019623041755 0.00947220 0.00012640 0.2048477 0.8500 + 7 -2727.2357528384 -0.016650663697 0.00882554 0.00010676 0.1742407 0.8500 + 8 -2727.2501406564 -0.014387818062 0.00718225 0.00009135 0.1481058 0.8500 + 9 -2727.2622649286 -0.012124272157 0.00603488 0.00007919 0.1258027 0.8500 + 10 -2727.2723240665 -0.010059137902 0.00466509 0.00006752 0.1068453 0.8500 + 11 -2727.2807759730 -0.008451906562 0.00414315 0.00005681 0.0907605 0.8500 + 12 -2727.2878941843 -0.007118211281 0.00364708 0.00004742 0.0771230 0.8500 + 13 -2727.2939155469 -0.006021362535 0.00303783 0.00003984 0.0655453 0.8500 + 14 -2727.2990146963 -0.005099149416 0.00259839 0.00003406 0.0556986 0.8500 + 15 -2727.3033216969 -0.004307000668 0.00208192 0.00002923 0.0473238 0.8500 + 16 -2727.3069682148 -0.003646517897 0.00176892 0.00002498 0.0402046 0.8500 + 17 -2727.3100553321 -0.003087117241 0.00144702 0.00002113 0.0341596 0.8500 + 18 -2727.3126727178 -0.002617385731 0.00779391 0.00011898 0.0290266 0.0000 + 19 -2727.3273861454 -0.014713427548 0.00231744 0.00002327 0.0016432 0.0000 + *** Restarting incremental Fock matrix formation *** + *** Resetting DIIS *** + 20 -2727.3274517598 -0.000065614411 0.00704019 0.00007566 0.0065307 0.0000 + 21 -2727.3266850879 0.000766671901 0.00312708 0.00002843 0.0273081 0.0000 + 22 -2727.3273236929 -0.000638605070 0.00137680 0.00001251 0.0113812 0.0000 + 23 -2727.3274540049 -0.000130311951 0.00095028 0.00000850 0.0055646 0.0000 + 24 -2727.3274917306 -0.000037725740 0.00067883 0.00000519 0.0019785 0.0000 + 25 -2727.3274972016 -0.000005470982 0.00033756 0.00000284 0.0004636 0.0000 + *** Restarting incremental Fock matrix formation *** + *** Resetting DIIS *** + 26 -2727.3273923479 0.000104853735 0.00435152 0.00004529 0.0002458 0.0000 + 27 -2727.3273936155 -0.000001267590 0.00053863 0.00000658 0.0005926 0.0000 + 28 -2727.3273934524 0.000000163071 0.00018429 0.00000204 0.0007213 0.0000 + 29 -2727.3273941289 -0.000000676500 0.00024512 0.00000166 0.0002753 0.0000 + 30 -2727.3273941654 -0.000000036554 0.00022370 0.00000125 0.0000630 0.0000 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 31 CYCLES * + ***************************************************** + +Old exchange energy = -17.645107139 Eh +New exchange energy = -17.645096264 Eh +Exchange energy change after final integration = 0.000010875 Eh +Total energy after final integration = -2727.327383429 Eh +Final COS-X integration done in = 1.403 sec + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -2727.32738343 Eh -74214.35109 eV + +Components: +Nuclear Repulsion : 1955.40128668 Eh 53209.17411 eV +Electronic Energy : -4682.72867011 Eh -127423.52520 eV +One Electron Energy: -7874.35439008 Eh -214272.07634 eV +Two Electron Energy: 3191.62571997 Eh 86848.55114 eV +Max COSX asymmetry : 0.00000256 Eh 0.00007 eV + +Virial components: +Potential Energy : -5081.40226010 Eh -138271.98511 eV +Kinetic Energy : 2354.07487667 Eh 64057.63402 eV +Virial Ratio : 2.15855592 + + +DFT components: +N(Alpha) : 79.999925114347 electrons +N(Beta) : 79.999925114347 electrons +N(Total) : 159.999850228694 electrons +E(X) : -159.198063452424 Eh +E(C) : -6.430943327837 Eh +E(XC) : -165.629006780262 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.3933e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-05 + Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-06 + Last DIIS Error ... 8.7695e-06 Tolerance : 1.0000e-06 + + **** THE GBW FILE WAS UPDATED (CEHZOF_1_SPE.gbw) **** + **** DENSITY CEHZOF_1_SPE.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (CEHZOF_1_SPE.en.tmp) **** + **** THE GBW FILE WAS UPDATED (CEHZOF_1_SPE.gbw) **** + **** DENSITY 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0.0000 4.636734 126.1719 + 494 0.0000 4.655318 126.6776 + 495 0.0000 4.699734 127.8863 + 496 0.0000 4.772779 129.8739 + 497 0.0000 4.786858 130.2570 + 498 0.0000 4.809882 130.8835 + 499 0.0000 4.819650 131.1493 + 500 0.0000 4.853862 132.0803 + 501 0.0000 4.866531 132.4251 + 502 0.0000 4.898774 133.3024 + 503 0.0000 4.918604 133.8420 + 504 0.0000 4.927099 134.0732 + 505 0.0000 4.959547 134.9561 + 506 0.0000 4.982796 135.5888 + 507 0.0000 5.118633 139.2851 + 508 0.0000 5.132677 139.6672 + 509 0.0000 5.138646 139.8297 + 510 0.0000 5.208699 141.7359 + 511 0.0000 5.267288 143.3302 + 512 0.0000 5.333376 145.1285 + 513 0.0000 5.369687 146.1166 + 514 0.0000 5.433415 147.8507 + 515 0.0000 5.465252 148.7171 + 516 0.0000 9.143661 248.8117 + 517 0.0000 9.314038 253.4478 + 518 0.0000 9.439899 256.8727 + 519 0.0000 19.736655 537.0617 + 520 0.0000 22.324468 607.4796 + 521 0.0000 22.405880 609.6950 + 522 0.0000 22.428312 610.3054 + 523 0.0000 22.444657 610.7502 + 524 0.0000 22.556592 613.7961 + 525 0.0000 22.642718 616.1397 + 526 0.0000 22.721879 618.2938 + 527 0.0000 22.821108 620.9939 + 528 0.0000 23.081693 628.0848 + 529 0.0000 34.537112 939.8026 + 530 0.0000 34.561513 940.4666 + 531 0.0000 34.590844 941.2647 + 532 0.0000 34.628637 942.2931 + 533 0.0000 34.774241 946.2552 + 534 0.0000 34.869920 948.8588 + 535 0.0000 42.864343 1166.3981 + 536 0.0000 42.871469 1166.5920 + 537 0.0000 118.220068 3216.9316 + 538 0.0000 118.223144 3217.0153 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 I : -0.291706 + 1 Co: -0.149950 + 2 S : 0.155694 + 3 C : 0.208227 + 4 C : -0.122746 + 5 C : -0.073805 + 6 H : 0.158979 + 7 C : -0.063033 + 8 H : 0.154379 + 9 C : -0.141335 + 10 H : 0.143189 + 11 C : -0.276692 + 12 H : 0.131956 + 13 H : 0.127750 + 14 C : -0.206817 + 15 H : 0.153374 + 16 H : 0.147739 + 17 C : -0.181058 + 18 H : 0.167992 + 19 H : 0.112588 + 20 C : -0.354654 + 21 H : 0.112806 + 22 H : 0.136520 + 23 H : 0.138561 + 24 I : -0.319808 + 25 H : 0.131853 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 I s : 3.963233 s : 3.963233 + pz : 3.390695 p : 11.287630 + px : 3.946649 + py : 3.950286 + dz2 : 2.007803 d : 10.035759 + dxz : 2.011376 + dyz : 2.012454 + dx2y2 : 2.002984 + dxy : 2.001142 + f0 : 0.001588 f : 0.005084 + f+1 : 0.001448 + f-1 : 0.001451 + f+2 : 0.000340 + f-2 : 0.000183 + f+3 : 0.000045 + f-3 : 0.000028 + 1 Cos : 6.490941 s : 6.490941 + pz : 4.267064 p : 12.776928 + px : 4.244704 + py : 4.265160 + dz2 : 1.102526 d : 7.881496 + dxz : 1.901339 + dyz : 1.909372 + dx2y2 : 1.108543 + dxy : 1.859716 + f0 : 0.000091 f : 0.000584 + f+1 : 0.000102 + f-1 : 0.000085 + f+2 : 0.000094 + f-2 : 0.000037 + f+3 : 0.000100 + f-3 : 0.000075 + 2 S s : 5.825092 s : 5.825092 + pz : 3.364250 p : 9.784410 + px : 3.413520 + py : 3.006640 + dz2 : 0.036110 d : 0.217003 + dxz : 0.042730 + dyz : 0.045549 + dx2y2 : 0.053239 + dxy : 0.039376 + f0 : 0.002544 f : 0.017801 + f+1 : 0.001887 + f-1 : 0.002583 + f+2 : 0.003692 + f-2 : 0.002231 + f+3 : 0.002285 + f-3 : 0.002578 + 3 C s : 3.097745 s : 3.097745 + pz : 0.827437 p : 2.549001 + px : 0.881627 + py : 0.839937 + dz2 : 0.025921 d : 0.134694 + dxz : 0.026693 + dyz : 0.021310 + dx2y2 : 0.032894 + dxy : 0.027876 + f0 : 0.001356 f : 0.010334 + f+1 : 0.001033 + f-1 : 0.001235 + f+2 : 0.001578 + f-2 : 0.001687 + f+3 : 0.001743 + f-3 : 0.001702 + 4 C s : 3.200639 s : 3.200639 + pz : 1.004502 p : 2.834338 + px : 0.936817 + py : 0.893018 + dz2 : 0.014926 d : 0.080062 + dxz : 0.010417 + dyz : 0.010789 + dx2y2 : 0.023970 + dxy : 0.019960 + f0 : 0.000571 f : 0.007708 + f+1 : 0.001275 + f-1 : 0.001232 + f+2 : 0.001115 + f-2 : 0.001385 + f+3 : 0.001053 + f-3 : 0.001078 + 5 C s : 3.186096 s : 3.186096 + pz : 0.900824 p : 2.788378 + px : 0.922461 + py : 0.965092 + dz2 : 0.022477 d : 0.091260 + dxz : 0.016524 + dyz : 0.013571 + dx2y2 : 0.017609 + dxy : 0.021079 + f0 : 0.000965 f : 0.008072 + f+1 : 0.001126 + f-1 : 0.000879 + f+2 : 0.001147 + f-2 : 0.001432 + f+3 : 0.001658 + f-3 : 0.000864 + 6 H s : 0.819544 s : 0.819544 + pz : 0.004241 p : 0.021477 + px : 0.006269 + py : 0.010967 + 7 C s : 3.160938 s : 3.160938 + pz : 0.939496 p : 2.805094 + px : 0.966508 + py : 0.899091 + dz2 : 0.019380 d : 0.088969 + dxz : 0.019834 + dyz : 0.017468 + dx2y2 : 0.020771 + dxy : 0.011516 + f0 : 0.001293 f : 0.008032 + f+1 : 0.001035 + f-1 : 0.001010 + f+2 : 0.001157 + f-2 : 0.001508 + f+3 : 0.001218 + f-3 : 0.000810 + 8 H s : 0.824186 s : 0.824186 + pz : 0.008545 p : 0.021435 + px : 0.009039 + py : 0.003850 + 9 C s : 3.231103 s : 3.231103 + pz : 0.899048 p : 2.817540 + px : 0.923250 + py : 0.995242 + dz2 : 0.018857 d : 0.084746 + dxz : 0.016952 + dyz : 0.020049 + dx2y2 : 0.019284 + dxy : 0.009604 + f0 : 0.001259 f : 0.007946 + f+1 : 0.000988 + f-1 : 0.000954 + f+2 : 0.001220 + f-2 : 0.001456 + f+3 : 0.000763 + f-3 : 0.001305 + 10 H s : 0.835343 s : 0.835343 + pz : 0.008209 p : 0.021468 + px : 0.004020 + py : 0.009239 + 11 C s : 3.206064 s : 3.206064 + pz : 0.979722 p : 2.957973 + px : 0.915088 + py : 1.063164 + dz2 : 0.021578 d : 0.105795 + dxz : 0.024161 + dyz : 0.017133 + dx2y2 : 0.025465 + dxy : 0.017458 + f0 : 0.000941 f : 0.006860 + f+1 : 0.001244 + f-1 : 0.000781 + f+2 : 0.000764 + f-2 : 0.001253 + f+3 : 0.000968 + f-3 : 0.000909 + 12 H s : 0.847827 s : 0.847827 + pz : 0.009564 p : 0.020217 + px : 0.005443 + py : 0.005211 + 13 H s : 0.852348 s : 0.852348 + pz : 0.004703 p : 0.019902 + px : 0.004170 + py : 0.011029 + 14 C s : 3.160845 s : 3.160845 + pz : 0.992212 p : 2.934603 + px : 1.050509 + py : 0.891881 + dz2 : 0.024908 d : 0.105490 + dxz : 0.014074 + dyz : 0.026074 + dx2y2 : 0.021580 + dxy : 0.018854 + f0 : 0.000866 f : 0.005879 + f+1 : 0.000997 + f-1 : 0.000741 + f+2 : 0.000965 + f-2 : 0.000843 + f+3 : 0.000661 + f-3 : 0.000806 + 15 H s : 0.825868 s : 0.825868 + pz : 0.009402 p : 0.020758 + px : 0.004957 + py : 0.006399 + 16 H s : 0.831491 s : 0.831491 + pz : 0.004292 p : 0.020770 + px : 0.011375 + py : 0.005103 + 17 C s : 3.142570 s : 3.142570 + pz : 0.930323 p : 2.925068 + px : 0.956981 + py : 1.037764 + dz2 : 0.018896 d : 0.107684 + dxz : 0.033723 + dyz : 0.011172 + dx2y2 : 0.024376 + dxy : 0.019517 + f0 : 0.000741 f : 0.005736 + f+1 : 0.000964 + f-1 : 0.000476 + f+2 : 0.001046 + f-2 : 0.000620 + f+3 : 0.000826 + f-3 : 0.001063 + 18 H s : 0.809858 s : 0.809858 + pz : 0.004811 p : 0.022150 + px : 0.004695 + py : 0.012643 + 19 H s : 0.866338 s : 0.866338 + pz : 0.009521 p : 0.021074 + px : 0.006926 + py : 0.004627 + 20 C s : 3.236789 s : 3.236789 + pz : 1.074192 p : 3.047222 + px : 0.937745 + py : 1.035285 + dz2 : 0.006388 d : 0.066077 + dxz : 0.023022 + dyz : 0.007648 + dx2y2 : 0.016300 + dxy : 0.012719 + f0 : 0.000490 f : 0.004566 + f+1 : 0.000908 + f-1 : 0.000248 + f+2 : 0.000864 + f-2 : 0.000403 + f+3 : 0.000783 + f-3 : 0.000870 + 21 H s : 0.867352 s : 0.867352 + pz : 0.005176 p : 0.019842 + px : 0.004334 + py : 0.010332 + 22 H s : 0.843698 s : 0.843698 + pz : 0.007411 p : 0.019781 + px : 0.005951 + py : 0.006420 + 23 H s : 0.841761 s : 0.841761 + pz : 0.009006 p : 0.019678 + px : 0.006442 + py : 0.004229 + 24 I s : 3.966272 s : 3.966272 + pz : 3.959023 p : 11.308356 + px : 3.941897 + py : 3.407436 + dz2 : 2.004162 d : 10.039790 + dxz : 2.002058 + dyz : 2.012820 + dx2y2 : 2.007105 + dxy : 2.013645 + f0 : 0.000627 f : 0.005390 + f+1 : 0.000150 + f-1 : 0.000859 + f+2 : 0.000954 + f-2 : 0.000251 + f+3 : 0.001472 + f-3 : 0.001078 + 25 H s : 0.846589 s : 0.846589 + pz : 0.009632 p : 0.021557 + px : 0.005760 + py : 0.006166 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 I : 0.059474 + 1 Co: -0.955304 + 2 S : 0.867979 + 3 C : -0.126143 + 4 C : -0.090922 + 5 C : -0.097195 + 6 H : 0.161457 + 7 C : -0.104485 + 8 H : 0.163658 + 9 C : -0.093558 + 10 H : 0.160733 + 11 C : -0.231454 + 12 H : 0.150358 + 13 H : 0.154810 + 14 C : -0.390144 + 15 H : 0.147920 + 16 H : 0.130567 + 17 C : -0.452600 + 18 H : 0.138466 + 19 H : 0.126851 + 20 C : -0.330111 + 21 H : 0.117024 + 22 H : 0.130836 + 23 H : 0.128048 + 24 I : 0.078369 + 25 H : 0.155366 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 I s : 3.718429 s : 3.718429 + pz : 3.373938 p : 11.146936 + px : 3.882834 + py : 3.890164 + dz2 : 2.017246 d : 10.067414 + dxz : 2.021433 + dyz : 2.022031 + dx2y2 : 2.005131 + dxy : 2.001573 + f0 : 0.002466 f : 0.007748 + f+1 : 0.002288 + f-1 : 0.002257 + f+2 : 0.000382 + f-2 : 0.000248 + f+3 : 0.000070 + f-3 : 0.000038 + 1 Cos : 6.290000 s : 6.290000 + pz : 4.275828 p : 12.813021 + px : 4.261717 + py : 4.275477 + dz2 : 1.413367 d : 8.851438 + dxz : 2.014425 + dyz : 2.040000 + dx2y2 : 1.412430 + dxy : 1.971216 + f0 : 0.000139 f : 0.000845 + f+1 : 0.000149 + f-1 : 0.000119 + f+2 : 0.000137 + f-2 : 0.000037 + f+3 : 0.000157 + f-3 : 0.000108 + 2 S s : 5.144999 s : 5.144999 + pz : 3.331008 p : 9.574740 + px : 3.284512 + py : 2.959220 + dz2 : 0.059293 d : 0.361628 + dxz : 0.071139 + dyz : 0.073599 + dx2y2 : 0.090640 + dxy : 0.066956 + f0 : 0.006972 f : 0.050655 + f+1 : 0.004424 + f-1 : 0.007867 + f+2 : 0.010511 + f-2 : 0.005990 + f+3 : 0.007138 + f-3 : 0.007754 + 3 C s : 2.699167 s : 2.699167 + pz : 0.917738 p : 2.799253 + px : 0.955591 + py : 0.925924 + dz2 : 0.109663 d : 0.563696 + dxz : 0.110966 + dyz : 0.099598 + dx2y2 : 0.120321 + dxy : 0.123148 + f0 : 0.008090 f : 0.064027 + f+1 : 0.007260 + f-1 : 0.009068 + f+2 : 0.010621 + f-2 : 0.008630 + f+3 : 0.011501 + f-3 : 0.008857 + 4 C s : 2.746384 s : 2.746384 + pz : 0.940718 p : 2.889314 + px : 0.980256 + py : 0.968339 + dz2 : 0.067697 d : 0.406035 + dxz : 0.077750 + dyz : 0.080181 + dx2y2 : 0.091060 + dxy : 0.089347 + f0 : 0.004120 f : 0.049190 + f+1 : 0.008145 + f-1 : 0.007541 + f+2 : 0.009980 + f-2 : 0.005960 + f+3 : 0.006574 + f-3 : 0.006870 + 5 C s : 2.749521 s : 2.749521 + pz : 0.940791 p : 2.871068 + px : 0.950985 + py : 0.979292 + dz2 : 0.099533 d : 0.425281 + dxz : 0.083085 + dyz : 0.070025 + dx2y2 : 0.075181 + dxy : 0.097457 + f0 : 0.006029 f : 0.051324 + f+1 : 0.008180 + f-1 : 0.006408 + f+2 : 0.008811 + f-2 : 0.007541 + f+3 : 0.007640 + f-3 : 0.006715 + 6 H s : 0.778613 s : 0.778613 + pz : 0.011092 p : 0.059930 + px : 0.016924 + py : 0.031914 + 7 C s : 2.743688 s : 2.743688 + pz : 0.967073 p : 2.882059 + px : 0.944096 + py : 0.970891 + dz2 : 0.068134 d : 0.426467 + dxz : 0.093790 + dyz : 0.080678 + dx2y2 : 0.105496 + dxy : 0.078369 + f0 : 0.008208 f : 0.052271 + f+1 : 0.005511 + f-1 : 0.006425 + f+2 : 0.004844 + f-2 : 0.009904 + f+3 : 0.008968 + f-3 : 0.008411 + 8 H s : 0.776579 s : 0.776579 + pz : 0.024364 p : 0.059762 + px : 0.024853 + py : 0.010546 + 9 C s : 2.740148 s : 2.740148 + pz : 0.960717 p : 2.879993 + px : 0.962330 + py : 0.956945 + dz2 : 0.067916 d : 0.421866 + dxz : 0.078545 + dyz : 0.096839 + dx2y2 : 0.102358 + dxy : 0.076208 + f0 : 0.008194 f : 0.051551 + f+1 : 0.005983 + f-1 : 0.005494 + f+2 : 0.004734 + f-2 : 0.009806 + f+3 : 0.008241 + f-3 : 0.009099 + 10 H s : 0.779382 s : 0.779382 + pz : 0.023383 p : 0.059885 + px : 0.011065 + py : 0.025437 + 11 C s : 2.765909 s : 2.765909 + pz : 1.020055 p : 3.021338 + px : 0.991503 + py : 1.009779 + dz2 : 0.087248 d : 0.402797 + dxz : 0.099209 + dyz : 0.060541 + dx2y2 : 0.092906 + dxy : 0.062893 + f0 : 0.006257 f : 0.041410 + f+1 : 0.006928 + f-1 : 0.005178 + f+2 : 0.004080 + f-2 : 0.008110 + f+3 : 0.005653 + f-3 : 0.005205 + 12 H s : 0.792667 s : 0.792667 + pz : 0.025715 p : 0.056975 + px : 0.015077 + py : 0.016183 + 13 H s : 0.788202 s : 0.788202 + pz : 0.012910 p : 0.056989 + px : 0.012150 + py : 0.031929 + 14 C s : 2.842164 s : 2.842164 + pz : 1.059912 p : 3.101720 + px : 1.047312 + py : 0.994497 + dz2 : 0.086997 d : 0.410337 + dxz : 0.060006 + dyz : 0.108941 + dx2y2 : 0.088732 + dxy : 0.065660 + f0 : 0.005804 f : 0.035922 + f+1 : 0.004857 + f-1 : 0.005199 + f+2 : 0.005114 + f-2 : 0.006029 + f+3 : 0.004234 + f-3 : 0.004685 + 15 H s : 0.791213 s : 0.791213 + pz : 0.027267 p : 0.060867 + px : 0.015550 + py : 0.018050 + 16 H s : 0.808163 s : 0.808163 + pz : 0.012741 p : 0.061270 + px : 0.033693 + py : 0.014836 + 17 C s : 2.852632 s : 2.852632 + pz : 1.031839 p : 3.146913 + px : 1.060722 + py : 1.054352 + dz2 : 0.083777 d : 0.417601 + dxz : 0.125712 + dyz : 0.047595 + dx2y2 : 0.094083 + dxy : 0.066433 + f0 : 0.004495 f : 0.035454 + f+1 : 0.006010 + f-1 : 0.003865 + f+2 : 0.005028 + f-2 : 0.004814 + f+3 : 0.005095 + f-3 : 0.006147 + 18 H s : 0.797255 s : 0.797255 + pz : 0.013903 p : 0.064279 + px : 0.012470 + py : 0.037907 + 19 H s : 0.812027 s : 0.812027 + pz : 0.029046 p : 0.061122 + px : 0.018624 + py : 0.013452 + 20 C s : 2.840273 s : 2.840273 + pz : 1.072521 p : 3.183792 + px : 1.049251 + py : 1.062020 + dz2 : 0.030059 d : 0.279306 + dxz : 0.086803 + dyz : 0.032385 + dx2y2 : 0.074807 + dxy : 0.055252 + f0 : 0.003021 f : 0.026741 + f+1 : 0.004692 + f-1 : 0.001704 + f+2 : 0.003270 + f-2 : 0.003403 + f+3 : 0.005044 + f-3 : 0.005607 + 21 H s : 0.823923 s : 0.823923 + pz : 0.015277 p : 0.059053 + px : 0.012082 + py : 0.031693 + 22 H s : 0.810038 s : 0.810038 + pz : 0.022773 p : 0.059126 + px : 0.016128 + py : 0.020225 + 23 H s : 0.812628 s : 0.812628 + pz : 0.029123 p : 0.059324 + px : 0.017707 + py : 0.012494 + 24 I s : 3.705627 s : 3.705627 + pz : 3.890943 p : 11.136094 + px : 3.854278 + py : 3.390873 + dz2 : 2.007371 d : 10.071640 + dxz : 2.003024 + dyz : 2.022676 + dx2y2 : 2.016407 + dxy : 2.022162 + f0 : 0.000950 f : 0.008271 + f+1 : 0.000215 + f-1 : 0.001234 + f+2 : 0.001529 + f-2 : 0.000313 + f+3 : 0.002315 + f-3 : 0.001714 + 25 H s : 0.784407 s : 0.784407 + pz : 0.025782 p : 0.060227 + px : 0.016651 + py : 0.017794 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 I 25.2917 25.0000 -0.2917 1.0903 1.0903 0.0000 + 1 Co 27.1499 27.0000 -0.1499 4.9304 4.9304 0.0000 + 2 S 15.8443 16.0000 0.1557 2.8711 2.8711 0.0000 + 3 C 5.7918 6.0000 0.2082 3.6433 3.6433 -0.0000 + 4 C 6.1227 6.0000 -0.1227 3.8815 3.8815 -0.0000 + 5 C 6.0738 6.0000 -0.0738 3.9566 3.9566 -0.0000 + 6 H 0.8410 1.0000 0.1590 0.9850 0.9850 -0.0000 + 7 C 6.0630 6.0000 -0.0630 3.9392 3.9392 0.0000 + 8 H 0.8456 1.0000 0.1544 0.9882 0.9882 -0.0000 + 9 C 6.1413 6.0000 -0.1413 3.9198 3.9198 0.0000 + 10 H 0.8568 1.0000 0.1432 0.9948 0.9948 0.0000 + 11 C 6.2767 6.0000 -0.2767 4.1156 4.1156 -0.0000 + 12 H 0.8680 1.0000 0.1320 0.9649 0.9649 -0.0000 + 13 H 0.8722 1.0000 0.1278 0.9686 0.9686 0.0000 + 14 C 6.2068 6.0000 -0.2068 3.9214 3.9214 0.0000 + 15 H 0.8466 1.0000 0.1534 0.9797 0.9797 0.0000 + 16 H 0.8523 1.0000 0.1477 0.9586 0.9586 0.0000 + 17 C 6.1811 6.0000 -0.1811 3.9014 3.9014 -0.0000 + 18 H 0.8320 1.0000 0.1680 0.9858 0.9858 -0.0000 + 19 H 0.8874 1.0000 0.1126 0.9725 0.9725 -0.0000 + 20 C 6.3547 6.0000 -0.3547 3.9438 3.9438 -0.0000 + 21 H 0.8872 1.0000 0.1128 0.9705 0.9705 0.0000 + 22 H 0.8635 1.0000 0.1365 0.9682 0.9682 -0.0000 + 23 H 0.8614 1.0000 0.1386 0.9764 0.9764 -0.0000 + 24 I 25.3198 25.0000 -0.3198 1.0792 1.0792 -0.0000 + 25 H 0.8681 1.0000 0.1319 0.9926 0.9926 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-I , 1-Co) : 0.8988 B( 1-Co, 2-S ) : 0.7546 B( 1-Co, 3-C ) : 0.3616 +B( 1-Co, 4-C ) : 0.5176 B( 1-Co, 5-C ) : 0.4083 B( 1-Co, 7-C ) : 0.4413 +B( 1-Co, 9-C ) : 0.4991 B( 1-Co, 24-I ) : 0.8696 B( 2-S , 14-C ) : 0.9384 +B( 2-S , 17-C ) : 0.9514 B( 3-C , 4-C ) : 1.1497 B( 3-C , 9-C ) : 1.1537 +B( 3-C , 11-C ) : 0.9991 B( 4-C , 5-C ) : 1.1974 B( 4-C , 25-H ) : 0.9237 +B( 5-C , 6-H ) : 0.9271 B( 5-C , 7-C ) : 1.2890 B( 7-C , 8-H ) : 0.9283 +B( 7-C , 9-C ) : 1.1996 B( 9-C , 10-H ) : 0.9342 B( 11-C , 12-H ) : 0.9647 +B( 11-C , 13-H ) : 0.9248 B( 11-C , 14-C ) : 1.0144 B( 14-C , 15-H ) : 0.9305 +B( 14-C , 16-H ) : 0.9367 B( 17-C , 18-H ) : 0.9184 B( 17-C , 19-H ) : 0.9393 +B( 17-C , 20-C ) : 1.0122 B( 20-C , 21-H ) : 0.9626 B( 20-C , 22-H ) : 0.9567 +B( 20-C , 23-H ) : 0.9617 + + +------------------ +HIRSHFELD ANALYSIS +------------------ + +Total integrated alpha density = 79.999925118 +Total integrated beta density = 79.999925118 + + ATOM CHARGE SPIN + 0 I -0.282108 0.000000 + 1 Co -0.015265 0.000000 + 2 S 0.118196 0.000000 + 3 C 0.012204 0.000000 + 4 C -0.028064 0.000000 + 5 C -0.004352 0.000000 + 6 H 0.067878 0.000000 + 7 C -0.009099 0.000000 + 8 H 0.070305 0.000000 + 9 C -0.023852 0.000000 + 10 H 0.061421 0.000000 + 11 C -0.019841 0.000000 + 12 H 0.037778 0.000000 + 13 H 0.044078 0.000000 + 14 C -0.011520 0.000000 + 15 H 0.051178 0.000000 + 16 H 0.041878 0.000000 + 17 C -0.016573 0.000000 + 18 H 0.043332 0.000000 + 19 H 0.034535 0.000000 + 20 C -0.061046 0.000000 + 21 H 0.025568 0.000000 + 22 H 0.039027 0.000000 + 23 H 0.035046 0.000000 + 24 I -0.271272 0.000000 + 25 H 0.060718 0.000000 + + TOTAL 0.000150 0.000000 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 7 min 31 sec + +Total time .... 451.277 sec +Sum of individual times .... 449.893 sec ( 99.7%) + +Fock matrix formation .... 30.954 sec ( 6.9%) + Split-RI-J .... 4.885 sec ( 15.8% of F) + Chain of spheres X .... 13.745 sec ( 44.4% of F) + XC integration .... 10.791 sec ( 34.9% of F) + Basis function eval. .... 0.370 sec ( 3.4% of XC) + Density eval. .... 1.730 sec ( 16.0% of XC) + XC-Functional eval. .... 0.101 sec ( 0.9% of XC) + XC-Potential eval. .... 1.284 sec ( 11.9% of XC) +Diagonalization .... 3.565 sec ( 0.8%) +Density matrix formation .... 0.172 sec ( 0.0%) +Population analysis .... 0.813 sec ( 0.2%) +Initial guess .... 410.665 sec ( 91.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 2.081 sec ( 0.5%) +Grid generation .... 1.643 sec ( 0.4%) + +Maximum memory used throughout the entire SCF-calculation: 110.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD3 V3.1 Rev 1 + USING Becke-Johnson damping +------------------------------------------------------------------------------- +The TPSSH functional is recognized +Active option DFTDOPT ... 4 + +molecular C6(AA) [au] = 14592.114703 + + + DFT-D V3 + parameters + s6 scaling factor : 1.0000 + a1 scaling factor : 0.4529 + s8 scaling factor : 2.2382 + a2 scaling factor : 4.6550 + ad hoc parameters k1-k3 : 16.0000 1.3333 -4.0000 + + Edisp/kcal,au: -34.568968677211 -0.055089152305 + E6 /kcal : -14.215411173 + E8 /kcal : -20.353557504 + % E8 : 58.878116077 + +------------------------- ---------------- +Dispersion correction -0.055089152 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -2727.382472581588 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... CEHZOF_1_SPE.gbw +Electron density ... CEHZOF_1_SPE.scfp +The origin for moment calculation is the CENTER OF MASS = (-2.412849, 12.607622 23.419831) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 66.98533 124.75009 -140.83557 +Nuclear contribution : -67.97124 -126.95103 143.44692 + ----------------------------------------- +Total Dipole Moment : -0.98591 -2.20093 2.61135 + ----------------------------------------- +Magnitude (a.u.) : 3.55461 +Magnitude (Debye) : 9.03510 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.010866 0.009836 0.007715 +Rotational constants in MHz : 325.751803 294.869348 231.299954 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 2.232036 -2.590306 0.971385 +x,y,z [Debye]: 5.673383 -6.584034 2.469065 + + + +Timings for individual modules: + +Sum of individual times ... 4725.452 sec (= 78.758 min) +GTO integral calculation ... 2077.791 sec (= 34.630 min) 44.0 % +SCF iterations ... 2647.661 sec (= 44.128 min) 56.0 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 2 hours 4 minutes 35 seconds 844 msec diff --git a/examples/data/ZOFDAC_6_SPE.xyz b/examples/data/ZOFDAC_6_SPE.xyz deleted file mode 100644 index fa5cf240..00000000 --- a/examples/data/ZOFDAC_6_SPE.xyz +++ /dev/null @@ -1,45 +0,0 @@ -43 -ZOFDAC_2_opt.log Energy: -1754507.5025849 -C -2.41187 -0.17869 -0.21076 -C -3.69617 -0.75071 -0.21376 -H -3.73695 -1.83950 -0.23187 -C -4.81707 0.04154 -0.16988 -C -4.70549 1.44330 -0.16004 -H -5.62339 2.03561 -0.14123 -C -3.47688 2.01470 -0.15706 -H -3.38530 3.10642 -0.13791 -C -2.29208 1.24258 -0.16199 -C -1.05129 1.91201 -0.13326 -H -1.09132 3.01258 -0.16996 -C 1.31219 2.05824 -0.09652 -C 3.01157 4.18823 0.11843 -H 3.51346 3.65883 0.94180 -H 3.49041 3.91263 -0.83276 -C 3.37941 -0.56917 -0.73986 -C 3.35438 -1.96871 -0.93806 -C 2.26002 -2.78129 -0.89705 -C 2.36020 -4.25953 -1.14722 -H 1.64048 -4.54885 -1.93140 -H 2.06720 -4.79763 -0.22875 -C 4.66733 0.18341 -0.95539 -H 4.93018 0.75164 -0.04863 -H 4.54544 0.92669 -1.76032 -Fe 0.46734 -0.71828 0.12015 -N 0.11757 1.32651 -0.08455 -N 2.43670 1.46047 -0.24504 -N 2.29073 0.07699 -0.37968 -N 0.66292 -0.98791 2.03556 -N 1.52403 -1.63336 2.51433 -N 2.33511 -2.21738 3.03375 -O -1.38050 -0.97307 -0.26711 -O -6.08132 -0.42812 -0.12951 -O 1.05869 -2.35582 -0.66095 -S 1.26145 3.80187 0.09492 -C -6.27115 -1.84792 -0.11565 -H -7.35716 -2.00987 -0.06971 -H -5.79053 -2.30519 0.76750 -H 3.07629 5.27622 0.27238 -H 5.48359 -0.50515 -1.21408 -H 3.37304 -4.57153 -1.44154 -H 4.31434 -2.43269 -1.17570 -H -5.86664 -2.31379 -1.03200 diff --git a/examples/example_deco.py b/examples/example_deco.py index cbedb85e..9ec07af6 100644 --- a/examples/example_deco.py +++ b/examples/example_deco.py @@ -9,10 +9,8 @@ mol = compound.xyz_to_mol(path+'/data/H2O.xyz', 'def2svp', charge=0, spin=0) dm = fields.dm.get_converged_dm(mol,xc="pbe") auxmol, c = decompose(mol, dm, 'cc-pvqz jkfit') -print("Expansion Coefficients:", c) N = moments.r2_c(auxmol, c, moments=[0])[0] - print("Number of electrons after decomposition: ", N) coeffs_to_cube(auxmol, c, 'H2O.cube') @@ -25,5 +23,6 @@ N = moments.r2_c(auxmol, c, moments=[0])[0] print(N) - c = correct_N_atomic(auxmol, np.array([8,1,1]), c) +N = moments.r2_c(auxmol, c, moments=[0], per_atom=True)[0] +print(N) diff --git a/examples/example_hirsh.py b/examples/example_hirsh.py index 7c0eaaf8..6df90e3a 100644 --- a/examples/example_hirsh.py +++ b/examples/example_hirsh.py @@ -1,4 +1,3 @@ -import numpy as np import os from qstack import compound, fields from qstack.fields.decomposition import decompose diff --git a/examples/example_orcaio.py b/examples/example_orcaio.py index 11270883..3dd970e5 100755 --- a/examples/example_orcaio.py +++ b/examples/example_orcaio.py @@ -1,48 +1,48 @@ #!/usr/bin/env python3 import os +import argparse import numpy as np -import qstack +from qstack import compound, fields +from qstack.io import orca + def example_orca_reader(): + parser = argparse.ArgumentParser(description='Example of ORCA reader') + parser.add_argument('--name', type=str, default='AJALIH', choices=['AJALIH', 'CEHZOF'], help='job name') + args = parser.parse_args() path = os.path.dirname(os.path.realpath(__file__)) - name = 'ZOFDAC_6_SPE' - openshell = True - basis_name = 'def2-TZVP' - version = 504 - - # In ORCA, def2-TZVP is not sorted wrt angular momenta - basis_Fe = [ -[0, [300784.84637, 0.00022806273096], [45088.970557, 0.0017681788761], [10262.516317, 0.009192708349], [2905.2897293, 0.037355495807], [946.11487137, 0.12151108426], [339.87832894, 0.28818881468], [131.94425588, 0.41126612677], [52.111494077, 0.21518583573]], -[0, [329.48839267, -0.024745216477], [101.92332739, -0.1168308905], [16.240462745, 0.55293621136], [6.8840675801, 0.53601640182]], -[0, [10.470693782, -0.22912708577], [1.7360039648, 0.71159319984]], -[0, [0.72577288979, 1.0]], -[0, [0.11595528203, 1.0]], -[0, [0.041968227746, 1.0]], -[1, [1585.395997, 0.0023793960179], [375.38006499, 0.019253154755], [120.31816501, 0.090021836536], [44.788749031, 0.25798172356], [17.829278584, 0.41492649744], [7.2247153786, 0.24207474784]], -[1, [28.143219756, -0.029041755152], [3.8743241412, 0.55312260343], [1.5410752281, 0.96771136842]], -[1, [0.5828561525, 1.0]], -[2, [61.996675034, 0.011971972255], [17.873732552, 0.07321013541], [6.2744782934, 0.23103094314], [2.3552337175, 0.39910706494]], -[2, [0.85432239901, 1.0]], -[2, [0.27869254413, 1.0]], -[1, [0.134915, 1.0]], -[2, [0.091, 1.0]], -[3, [1.598, 1.0]] -] - mol0 = qstack.compound.xyz_to_mol(path+'/data/'+name+'.xyz', basis_name, ignore=True) - basis = mol0._basis - basis['Fe'] = basis_Fe - mol = qstack.compound.make_auxmol(mol0, basis) + basis = 'def2-TZVP' + version = 502 + + name = args.name + xyz = f'{path}/data/{name}/{name}.xyz' + mol = compound.xyz_to_mol(xyz, basis, ecp=basis, parse_comment=True) + name_long = f'{name}_{mol.multiplicity}_SPE' + gbw = f'{path}/data/{name}/{name}_{mol.multiplicity}_SPE.gbw' + openshell = mol.multiplicity > 1 S = mol.intor('int1e_ovlp_sph') - D = qstack.orcaio.read_density(mol, name, version=504, openshell=openshell, directory=path+'/data') + C, _e, occ = orca.read_gbw(mol, gbw) + D1 = fields.dm.make_rdm1(np.squeeze(C), np.squeeze(occ)) + D2 = orca.read_density(mol, name_long, reorder_dest='pyscf', + version=version, openshell=openshell, directory=f'{path}/data/{name}') if openshell: - print(np.trace(D[0]@S)) - print(np.trace(D[1]@S)) + Da, Db = D1 + print() + print(mol.nelec) + print(np.trace(Da@S), np.trace(Db@S)) + Dp, Ds = D2 + print() + print(mol.nelectron, mol.multiplicity-1) + print(np.trace(Dp@S), np.trace(Ds@S)) else: - print(np.trace(D@S)) + print() + print(mol.nelectron) + print(np.trace(D1@S)) + print(np.trace(D2@S)) if __name__ == '__main__': diff --git a/examples/metal_contribution.py b/examples/metal_contribution.py new file mode 100755 index 00000000..a21cc8d7 --- /dev/null +++ b/examples/metal_contribution.py @@ -0,0 +1,85 @@ +#!/usr/bin/env python3 + +import os +import argparse +import numpy as np +import scipy +from pyscf import scf +from pyscf.data import elements +from qstack import compound, fields +from qstack.io import orca + + +def dipole_moment(mol, dm): + charges = mol.atom_charges() + coords = mol.atom_coords() + mass = np.round(np.array(elements.MASSES)[charges], 3) + mass_center = np.einsum('i,ix->x', mass, coords) / sum(mass) + scf.hf.dip_moment(mol, dm, unit='au', origin=mass_center) + + +def find_metal_ao_idx(mol, metals): + for iat in range(mol.natm): + q = mol.atom_symbol(iat) + if q in metals: + break + metal_ao_limits = mol.offset_ao_by_atom()[iat] + return np.arange(metal_ao_limits[2], metal_ao_limits[3]) + + +def print_metal_contribution(orb_idx, c, e, metals, do_checks=False): + sqrtS = scipy.linalg.sqrtm(mol.intor('int1e_ovlp_sph')) + center_ao_idx = find_metal_ao_idx(mol, metals) + if do_checks: + print(name) + else: + print(name, end='') + for set_id, orb_id in orb_idx: + ci = c[set_id,:,orb_id] + sqrtSci = sqrtS @ ci + fraction_S = np.linalg.norm(sqrtSci[center_ao_idx]) * 100.0 + if do_checks: + print(set_id, orb_id, '\t', "%10.6f"%e[set_id,orb_id], '\t', "%6.1f%%" % fraction_S) + else: + print('\t', "%6.1f%%" % fraction_S, end='') + if not do_checks: + print() + + +def get_homo_lumo_idx(occ): + c_homo_idx = [(i, np.where(occ[i]>0)[0][-1]) for i in range(occ.shape[0])] + c_lumo_idx = [(i, np.where(occ[i]==0)[0][0]) for i in range(occ.shape[0])] + + e_homo = [e[i] for i in c_homo_idx] + e_lumo = [e[i] for i in c_lumo_idx] + + homo_idx = c_homo_idx[np.argmax(e_homo)] + lumo_idx = c_lumo_idx[np.argmin(e_lumo)] + return homo_idx, lumo_idx + + +if __name__=='__main__': + + parser = argparse.ArgumentParser(description='Example of ORCA reader') + parser.add_argument('--name', type=str, default='AJALIH', choices=['AJALIH', 'CEHZOF'], help='job name') + parser.add_argument('--basis', type=str, default='def2-tZVP', help='basis set') + parser.add_argument('--no-checks', dest='do_checks', action='store_false', help='disable checks') + args = parser.parse_args() + + metals = ['Cr', 'Mn', 'Fe', 'Co', 'Ni'] + + name = args.name + path = os.path.dirname(os.path.realpath(__file__)) + xyz = f'{path}/data/{name}/{name}.xyz' + mol = compound.xyz_to_mol(xyz, args.basis, ecp=args.basis, parse_comment=True) + gbw = f'{path}/data/{name}/{name}_{mol.multiplicity}_SPE.gbw' + + c, e, occ = orca.read_gbw(mol, gbw) + homo_idx, lumo_idx = get_homo_lumo_idx(occ) + print_metal_contribution([homo_idx, lumo_idx], c, e, metals, do_checks=args.do_checks) + + if args.do_checks: + dm = fields.dm.make_rdm1(np.squeeze(c), np.squeeze(occ)) + dipole_moment(mol, dm) + gap = e[lumo_idx]-e[homo_idx] + print(f'{gap=:6f} au ({gap*27.2:6f} eV)') diff --git a/qstack/compound.py b/qstack/compound.py index b16bb51c..edcde34f 100644 --- a/qstack/compound.py +++ b/qstack/compound.py @@ -6,10 +6,10 @@ import numpy as np from pyscf import gto, data from qstack import constants -from qstack.reorder import get_mrange -from qstack.mathutils.array import stack_padding, loadtxtvar +from qstack.mathutils.array import stack_padding, loadtxt_var from qstack.mathutils.rotation_matrix import rotate_euler from qstack.tools import Cursor +from .constants import XYZ # detects a charge-spin line, containing only two ints (one positive or negative, the other positive and nonzero) @@ -144,7 +144,7 @@ def xyz_to_mol(inp, basis="def2-svp", charge=None, spin=None, ignore=False, unit if ignore: if charge not in (0, None) or spin not in (0, None): warnings.warn("Spin and charge values are overwritten", RuntimeWarning, stacklevel=2) - atoms = [int(q) if q.isdigit() else data.elements.ELEMENTS_PROTON[q] for q in loadtxtvar(molxyz, dtype='str', usecols=0)] + atoms = [int(q) if q.isdigit() else data.elements.ELEMENTS_PROTON[q] for q in loadtxt_var(molxyz, dtype='str', usecols=0)] mol.spin = 0 mol.charge = -(sum(atoms)%2) else: @@ -325,6 +325,9 @@ def basis_flatten(mol, return_both=True, return_shells=False): If return_shells is True, also returns: - numpy.ndarray: starting AO indices for each shell. """ + def get_mrange(l): + return XYZ if l==1 else range(-l, l+1) + x = [] ao_starts = [] cursor = Cursor(action='ranger') diff --git a/qstack/constants.py b/qstack/constants.py index c9085d51..b03d8a62 100644 --- a/qstack/constants.py +++ b/qstack/constants.py @@ -24,3 +24,6 @@ HARTREE2J = HBAR**2/(MASS_E*(BOHR2ANGS*1e-10)**2) HARTREE2EV = 27.21138602 AU2DEBYE = FUND_CHARGE * BOHR2ANGS*1e-10 / DEBYE # 2.541746 + +# m values for p-orbitals ordered as x,y,z +XYZ = (1, -1, 0) diff --git a/qstack/fields/dm.py b/qstack/fields/dm.py index 90651f13..e5705ea6 100644 --- a/qstack/fields/dm.py +++ b/qstack/fields/dm.py @@ -1,7 +1,7 @@ """Density matrix manipulation and analysis functions.""" import numpy as np -from pyscf import dft +from pyscf import dft, scf from qstack import constants from qstack.tools import Cursor @@ -103,3 +103,32 @@ def sphericalize_density_matrix(mol, dm): spherical_dm[idx+m,jdx+m] = trace / msize return spherical_dm + + +def make_rdm1(c, occ): + """Construct the density matrix from molecular orbital coefficients and occupations. + + Args: + c (numpy ndarray): Molecular orbital coefficients. Shape (nao, nmo) for closed-shell + or (2, nao, nmo) for open-shell. + occ (numpy ndarray): Orbital occupations. Shape (nmo,) for closed-shell + or (2, nmo) for open-shell. + + Returns: + numpy ndarray: density matrix, shape (nao, nao) for closed-shell or (2, nmo, nmo) for open-shell. + + Raises: + ValueError: If the dimensions or shapes of c and occ are not compatible. + """ + if c.ndim not in (2,3): + raise ValueError('Coefficient array C must be 2D or 3D.') + if occ.ndim != c.ndim-1: + raise ValueError('Occupation array occ has to have one less dimension than C.') + if c.shape[:-1] != occ.shape: + raise ValueError('The first dimensions of C and occ must be the same size.') + if c.ndim==3: + if c.shape[0]!=2: + raise ValueError('For open-shell case, the first dimension of C must be 2 (alpha and beta).') + return scf.uhf.make_rdm1(c, occ) + else: + return scf.hf.make_rdm1(c, occ) diff --git a/qstack/io/__init__.py b/qstack/io/__init__.py new file mode 100644 index 00000000..07b65e17 --- /dev/null +++ b/qstack/io/__init__.py @@ -0,0 +1 @@ +"""Interfaces to other programs and formats.""" diff --git a/qstack/c2mio.py b/qstack/io/cell2mol.py similarity index 100% rename from qstack/c2mio.py rename to qstack/io/cell2mol.py diff --git a/qstack/equio.py b/qstack/io/metatensor.py similarity index 81% rename from qstack/equio.py rename to qstack/io/metatensor.py index 555f101f..60fce91f 100644 --- a/qstack/equio.py +++ b/qstack/io/metatensor.py @@ -6,7 +6,7 @@ import numpy as np import metatensor from qstack.tools import Cursor -from qstack.reorder import get_mrange, pyscf2gpr_l1_order +from qstack.reorder import reorder_ao from qstack.compound import basis_flatten, numbers @@ -70,9 +70,10 @@ def _labels_to_array(labels): return values.view(dtype=dtype).reshape(values.shape[0]) -def vector_to_tensormap(mol, c): +def _vector_to_tensormap(mol, c): """Transform an vector into a tensor map. + The input vector is assumed to be in the GPR order. Each element of the vector corresponds to an atomic orbital of the molecule. Args: @@ -125,16 +126,12 @@ def vector_to_tensormap(mol, c): msize = 2*l+1 nsize = blocks[l,q].shape[-1] cslice = c[i(nsize*msize)].reshape(nsize,msize).T - if l==1: # for l=1, the pyscf order is x,y,z (1,-1,0) - cslice = cslice[pyscf2gpr_l1_order] blocks[l,q][iq[q],:,:] = cslice else: il = dict.fromkeys(range(max(llists[q]) + 1), 0) for l in llists[q]: msize = 2*l+1 cslice = c[i(msize)] - if l==1: # for l=1, the pyscf order is x,y,z (1,-1,0) - cslice = cslice[pyscf2gpr_l1_order] blocks[l,q][iq[q],:,il[l]] = cslice il[l] += 1 iq[q] += 1 @@ -147,9 +144,11 @@ def vector_to_tensormap(mol, c): return tensor -def tensormap_to_vector(mol, tensor): +def _tensormap_to_vector(mol, tensor): """Transform a tensor map into a vector. + The output vector will be in the GPR order. + Args: mol (pyscf.gto.Mole): pyscf Mole object. tensor (metatensor.TensorMap): tensor to transform. @@ -175,7 +174,7 @@ def tensormap_to_vector(mol, tensor): block = tensor.block(o3_lambda=l, center_type=q) id_samp = block.samples.position((iat,)) id_prop = block.properties.position((il[l],)) - for m in get_mrange(l): + for m in range(-l, l+1): id_comp = block.components[0].position((m,)) c[i] = block.values[id_samp,id_comp,id_prop] i += 1 @@ -183,9 +182,10 @@ def tensormap_to_vector(mol, tensor): return c -def matrix_to_tensormap(mol, dm): +def _matrix_to_tensormap(mol, dm): """Transform a matrix into a tensor map. + The input matrix is assumed to be in the GPR order. Each element of the matrix corresponds to a pair of atomic orbitals. Args: @@ -249,7 +249,7 @@ def matrix_to_tensormap(mol, dm): msize1 = 2*l1+1 nsize1 = llists[q1].count(l1) iq2 = dict.fromkeys(elements, 0) - i1.add(nsize1*msize1) + i1 += nsize1*msize1 i2 = Cursor(action='slicer') for iat2, q2 in enumerate(atom_charges): for l2 in set(llists[q2]): @@ -268,7 +268,7 @@ def matrix_to_tensormap(mol, dm): for iat1, q1 in enumerate(atom_charges): il1 = dict.fromkeys(range(max(llists[q1]) + 1), 0) for l1 in llists[q1]: - i1.add(2*l1+1) + i1 += 2*l1+1 iq2 = dict.fromkeys(elements, 0) i2 = Cursor(action='slicer') for iat2, q2 in enumerate(atom_charges): @@ -284,14 +284,6 @@ def matrix_to_tensormap(mol, dm): il1[l1] += 1 iq1[q1] += 1 - # Fix the m order (for l=1, the pyscf order is x,y,z (1,-1,0)) - for key in blocks: - l1,l2 = key[:2] - if l1==1: - blocks[key] = np.ascontiguousarray(blocks[key][:,pyscf2gpr_l1_order,:,:]) - if l2==1: - blocks[key] = np.ascontiguousarray(blocks[key][:,:,pyscf2gpr_l1_order,:]) - # Build tensor map tensor_blocks = [metatensor.TensorBlock(values=blocks[key], samples=block_samp_labels[key], components=block_comp_labels[key], properties=block_prop_labels[key]) for key in tm_label_vals] tensor = metatensor.TensorMap(keys=tm_labels, blocks=tensor_blocks) @@ -299,12 +291,22 @@ def matrix_to_tensormap(mol, dm): return tensor -def tensormap_to_matrix(mol, tensor): +def _tensormap_to_matrix(mol, tensor, fast=False): """Transform a tensor map into a matrix. + The output matrix will be in the GPR order. + Args: mol (pyscf.gto.Mole): pyscf Mole object. tensor (metatensor.TensorMap): tensor to transform. + fast (bool): Whether to use a faster approach using assumptions + on the internal ordering of the TensorMap. Default is False. + Assumptions: + * tensor keys are ordered as (o3_lambda1, o3_lambda2, center_type1, center_type2), + * for each element, the basis functions are ordered wrt L, + * the individual samples are ordered as nested itemizations of atom_i1,atom_i2, + the components as that of m1,m2, the properties as that of n1,n2 in this order. + This structure correstonds to `_matrix_to_tensormap()` output. Returns: numpy.ndarray: 2D array (matrix) representation. @@ -319,39 +321,68 @@ def tensormap_to_matrix(mol, tensor): dm = np.zeros((mol.nao, mol.nao)) atom_charges = numbers(mol) llists = _get_llist(mol) - i1 = 0 - for iat1, q1 in enumerate(atom_charges): - llist1 = llists[q1] - il1 = dict.fromkeys(range(max(llist1) + 1), 0) - for l1 in llist1: - for m1 in get_mrange(l1): + + if fast: + nsizes = {q: np.unique(llist, return_counts=True)[1] for q, llist in llists.items()} + idx = {} + i = 0 + for iat, q in enumerate(atom_charges): + idx[iat] = np.zeros_like(nsizes[q]) + for l, n in enumerate(nsizes[q]): + idx[iat][l] = i + i += (2*l+1) * n + + for (l1, l2, q1, q2), block in tensor.items(): + msize1 = 2*l1+1 + msize2 = 2*l2+1 + nsize1 = nsizes[q1][l1] + nsize2 = nsizes[q2][l2] + ac1 = np.count_nonzero(atom_charges==q1) + ac2 = np.count_nonzero(atom_charges==q2) + values = block.values.reshape((ac1, ac2, msize1, msize2, nsize1, nsize2)) + for iiat1, iat1 in enumerate(np.where(atom_charges==q1)[0]): + for iiat2, iat2 in enumerate(np.where(atom_charges==q2)[0]): + i1 = idx[iat1][l1] + i2 = idx[iat2][l2] + dm[i1:i1+nsize1*msize1,i2:i2+nsize2*msize2] = values[iiat1,iiat2].transpose((2,0,3,1)).reshape((nsize1*msize1,nsize2*msize2)) + else: + i1 = 0 + for iat1, q1 in enumerate(atom_charges): + llist1 = llists[q1] + il1 = np.zeros(max(llist1)+1, dtype=int) + for l1 in llist1: + msize1 = 2 * l1 + 1 i2 = 0 for iat2, q2 in enumerate(atom_charges): llist2 = llists[q2] - il2 = dict.fromkeys(range(max(llist2) + 1), 0) + il2 = np.zeros(max(llist2)+1, dtype=int) for l2 in llist2: + msize2 = 2 * l2 + 1 block = tensor.block(o3_lambda1=l1, o3_lambda2=l2, center_type1=q1, center_type2=q2) id_samp = block.samples.position((iat1, iat2)) id_prop = block.properties.position((il1[l1], il2[l2])) - for m2 in get_mrange(l2): - id_comp1 = block.components[0].position((m1,)) - id_comp2 = block.components[1].position((m2,)) - dm[i1, i2] = block.values[id_samp, id_comp1, id_comp2, id_prop] - i2 += 1 + for m1 in range(-l1, l1+1): + for m2 in range(-l2, l2+1): + id_comp1 = block.components[0].position((m1,)) + id_comp2 = block.components[1].position((m2,)) + dm[i1+m1+l1,i2+m2+l2] = block.values[id_samp, id_comp1, id_comp2, id_prop] + i2 += msize2 il2[l2] += 1 - i1 += 1 - il1[l1] += 1 + i1 += msize1 + il1[l1] += 1 return dm -def array_to_tensormap(mol, v): +def array_to_tensormap(mol, v, src='pyscf'): """Transform an array into a tensor map. - Wrapper for vector_to_tensormap and matrix_to_tensormap. + Wrapper for _vector_to_tensormap and _matrix_to_tensormap. + Also reorders the AO. Args: mol (pyscf.gto.Mole): pyscf Mole object. v (numpy.ndarray): Array to transform. Can be a vector (1D) or matrix (2D). + src (str): Source AO ordering of the input array. Default is 'pyscf'. Returns: metatensor.TensorMap: Tensor map representation of the array. @@ -359,22 +390,28 @@ def array_to_tensormap(mol, v): Raises: ValueError: If array dimension is not 1 or 2. """ + v = reorder_ao(mol, v, dest='gpr', src=src) if v.ndim==1: - return vector_to_tensormap(mol, v) + return _vector_to_tensormap(mol, v) elif v.ndim==2: - return matrix_to_tensormap(mol, v) + return _matrix_to_tensormap(mol, v) else: raise ValueError(f'Cannot convert to TensorMap an array with ndim={v.ndim}') -def tensormap_to_array(mol, tensor): +def tensormap_to_array(mol, tensor, dest='pyscf', fast=False): """Transform a tensor map into an array. - Wrapper for tensormap_to_vector and tensormap_to_matrix. + Wrapper for _tensormap_to_vector and _tensormap_to_matrix. + Also reorders the AO. Args: mol (pyscf.gto.Mole): pyscf Mole object. tensor (metatensor.TensorMap): Tensor to transform. + dest (str): Destination AO ordering of the output array. Default is 'pyscf'. + fast (bool): Whether to use a faster approach for matrix conversion + using assumptions on the internal ordering of the TensorMap + (see `_tensormap_to_matrix()`). Default is False. Returns: numpy.ndarray: Array representation (1D vector or 2D matrix). @@ -383,11 +420,12 @@ def tensormap_to_array(mol, tensor): RuntimeError: If tensor key names don't match expected format. """ if tensor.keys.names==vector_label_names.tm: - return tensormap_to_vector(mol, tensor) + v = _tensormap_to_vector(mol, tensor) elif tensor.keys.names==matrix_label_names.tm: - return tensormap_to_matrix(mol, tensor) + v = _tensormap_to_matrix(mol, tensor, fast=fast) else: raise RuntimeError('Tensor key names mismatch. Cannot determine if it is a vector or a matrix') + return reorder_ao(mol, v, src='gpr', dest=dest) def join(tensors): diff --git a/qstack/io/orca-basis-order/basis-set-order.bash b/qstack/io/orca-basis-order/basis-set-order.bash new file mode 100755 index 00000000..3d298554 --- /dev/null +++ b/qstack/io/orca-basis-order/basis-set-order.bash @@ -0,0 +1,33 @@ +#!/usr/bin/bash + +echo "def2_orca_l_order = {" +for BASIS in 'def2-mSVP' 'def2-mTZVP' 'def2-mTZVPP' 'def2-SV(P)' 'def2-SVP' 'def2-TZVP(-f)' 'def2-TZVP' 'def2-TZVPP' 'def2-QZVP' 'def2-QZVPP' 'def2-SVPD' 'def2-TZVPD' 'def2-TZVPPD' 'def2-QZVPD' 'def2-QZVPPD'; do + + echo "'${BASIS}':{" + + if echo 'def2-SVPD' 'def2-TZVPD' 'def2-TZVPPD' 'def2-QZVPD' 'def2-QZVPPD' | grep -w -q ${BASIS}; then + TEMPLATE=periodic.template2.inp + else + TEMPLATE=periodic.template.inp + fi + TMP1=$(mktemp) + sed s/BASIS/${BASIS}/ ${TEMPLATE} > ${TMP1}.inp + + timeout 1 orca ${TMP1}.inp > ${TMP1}.out 2> /dev/null + + TMP2=$(mktemp) + sed -n '/BASIS SET IN INPUT FORMAT/,/ECP PARAMETER INFORMATION/p' ${TMP1}.out | head -n -3 | tail -n +4 > ${TMP2} + csplit ${TMP2} --silent --prefix ${TMP2} --suppress-matched '/^$/' {*} + + for FILE in ${TMP2}??; do + ELEMENT=$(head ${FILE} -n 1 | cut -f8 -d' ') + ANGULAR_MOMENTA=$(cat ${FILE} | head -n -1 | tail -n +3 | grep "[A-Z]" | cut -f2 -d' ' | tr -s 'SPDFGH' '012345') + if ! echo "${ANGULAR_MOMENTA}" | sort --check=silent ; then + echo " '${ELEMENT}'" : "($(echo "${ANGULAR_MOMENTA}" | tr -s '\n' ','))," + fi + done + + echo '},' + echo +done +echo '}' diff --git a/qstack/io/orca-basis-order/periodic.template.inp b/qstack/io/orca-basis-order/periodic.template.inp new file mode 100644 index 00000000..30a8a828 --- /dev/null +++ b/qstack/io/orca-basis-order/periodic.template.inp @@ -0,0 +1,91 @@ +! HF BASIS +!PrintBasis +%maxcore 1 +*xyz 0 1 +1 1.0 0.0 0.0 +2 18.0 0.0 0.0 +3 1.0 -1.0 0.0 +4 2.0 -1.0 0.0 +5 13.0 -1.0 0.0 +6 14.0 -1.0 0.0 +7 15.0 -1.0 0.0 +8 16.0 -1.0 0.0 +9 17.0 -1.0 0.0 +10 18.0 -1.0 0.0 +11 1.0 -2.0 0.0 +12 2.0 -2.0 0.0 +13 13.0 -2.0 0.0 +14 14.0 -2.0 0.0 +15 15.0 -2.0 0.0 +16 16.0 -2.0 0.0 +17 17.0 -2.0 0.0 +18 18.0 -2.0 0.0 +19 1.0 -3.0 0.0 +20 2.0 -3.0 0.0 +21 3.0 -3.0 0.0 +22 4.0 -3.0 0.0 +23 5.0 -3.0 0.0 +24 6.0 -3.0 0.0 +25 7.0 -3.0 0.0 +26 8.0 -3.0 0.0 +27 9.0 -3.0 0.0 +28 10.0 -3.0 0.0 +29 11.0 -3.0 0.0 +30 12.0 -3.0 0.0 +31 13.0 -3.0 0.0 +32 14.0 -3.0 0.0 +33 15.0 -3.0 0.0 +34 16.0 -3.0 0.0 +35 17.0 -3.0 0.0 +36 18.0 -3.0 0.0 +37 1.0 -4.0 0.0 +38 2.0 -4.0 0.0 +39 3.0 -4.0 0.0 +40 4.0 -4.0 0.0 +41 5.0 -4.0 0.0 +42 6.0 -4.0 0.0 +43 7.0 -4.0 0.0 +44 8.0 -4.0 0.0 +45 9.0 -4.0 0.0 +46 10.0 -4.0 0.0 +47 11.0 -4.0 0.0 +48 12.0 -4.0 0.0 +49 13.0 -4.0 0.0 +50 14.0 -4.0 0.0 +51 15.0 -4.0 0.0 +52 16.0 -4.0 0.0 +53 17.0 -4.0 0.0 +54 18.0 -4.0 0.0 +55 1.0 -5.0 0.0 +56 2.0 -5.0 0.0 +57 3.0 -8.0 0.0 +58 4.0 -8.0 0.0 +59 5.0 -8.0 0.0 +60 6.0 -8.0 0.0 +61 7.0 -8.0 0.0 +62 8.0 -8.0 0.0 +63 9.0 -8.0 0.0 +64 10.0 -8.0 0.0 +65 11.0 -8.0 0.0 +66 12.0 -8.0 0.0 +67 13.0 -8.0 0.0 +68 14.0 -8.0 0.0 +69 15.0 -8.0 0.0 +70 16.0 -8.0 0.0 +71 3.0 -5.0 0.0 +72 4.0 -5.0 0.0 +73 5.0 -5.0 0.0 +74 6.0 -5.0 0.0 +75 7.0 -5.0 0.0 +76 8.0 -5.0 0.0 +77 9.0 -5.0 0.0 +78 10.0 -5.0 0.0 +79 11.0 -5.0 0.0 +80 12.0 -5.0 0.0 +81 13.0 -5.0 0.0 +82 14.0 -5.0 0.0 +83 15.0 -5.0 0.0 +84 16.0 -5.0 0.0 +85 17.0 -5.0 0.0 +86 18.0 -5.0 0.0 +* diff --git a/qstack/io/orca-basis-order/periodic.template2.inp b/qstack/io/orca-basis-order/periodic.template2.inp new file mode 100644 index 00000000..45f64c89 --- /dev/null +++ b/qstack/io/orca-basis-order/periodic.template2.inp @@ -0,0 +1,77 @@ +! HF BASIS +!PrintBasis +%maxcore 1 +*xyz 0 2 +1 1.0 0.0 0.0 +2 18.0 0.0 0.0 +3 1.0 -1.0 0.0 +4 2.0 -1.0 0.0 +5 13.0 -1.0 0.0 +6 14.0 -1.0 0.0 +7 15.0 -1.0 0.0 +8 16.0 -1.0 0.0 +9 17.0 -1.0 0.0 +10 18.0 -1.0 0.0 +11 1.0 -2.0 0.0 +12 2.0 -2.0 0.0 +13 13.0 -2.0 0.0 +14 14.0 -2.0 0.0 +15 15.0 -2.0 0.0 +16 16.0 -2.0 0.0 +17 17.0 -2.0 0.0 +18 18.0 -2.0 0.0 +19 1.0 -3.0 0.0 +20 2.0 -3.0 0.0 +21 3.0 -3.0 0.0 +22 4.0 -3.0 0.0 +23 5.0 -3.0 0.0 +24 6.0 -3.0 0.0 +25 7.0 -3.0 0.0 +26 8.0 -3.0 0.0 +27 9.0 -3.0 0.0 +28 10.0 -3.0 0.0 +29 11.0 -3.0 0.0 +30 12.0 -3.0 0.0 +31 13.0 -3.0 0.0 +32 14.0 -3.0 0.0 +33 15.0 -3.0 0.0 +34 16.0 -3.0 0.0 +35 17.0 -3.0 0.0 +36 18.0 -3.0 0.0 +37 1.0 -4.0 0.0 +38 2.0 -4.0 0.0 +39 3.0 -4.0 0.0 +40 4.0 -4.0 0.0 +41 5.0 -4.0 0.0 +42 6.0 -4.0 0.0 +43 7.0 -4.0 0.0 +44 8.0 -4.0 0.0 +45 9.0 -4.0 0.0 +46 10.0 -4.0 0.0 +47 11.0 -4.0 0.0 +48 12.0 -4.0 0.0 +49 13.0 -4.0 0.0 +50 14.0 -4.0 0.0 +51 15.0 -4.0 0.0 +52 16.0 -4.0 0.0 +53 17.0 -4.0 0.0 +54 18.0 -4.0 0.0 +55 1.0 -5.0 0.0 +56 2.0 -5.0 0.0 +57 3.0 -8.0 0.0 +72 4.0 -5.0 0.0 +73 5.0 -5.0 0.0 +74 6.0 -5.0 0.0 +75 7.0 -5.0 0.0 +76 8.0 -5.0 0.0 +77 9.0 -5.0 0.0 +78 10.0 -5.0 0.0 +79 11.0 -5.0 0.0 +80 12.0 -5.0 0.0 +81 13.0 -5.0 0.0 +82 14.0 -5.0 0.0 +83 15.0 -5.0 0.0 +84 16.0 -5.0 0.0 +85 17.0 -5.0 0.0 +86 18.0 -5.0 0.0 +* diff --git a/qstack/orcaio.py b/qstack/io/orca.py similarity index 69% rename from qstack/orcaio.py rename to qstack/io/orca.py index a39ade1c..5ea508a4 100644 --- a/qstack/orcaio.py +++ b/qstack/io/orca.py @@ -10,6 +10,11 @@ from qstack.mathutils.matrix import from_tril from qstack.reorder import reorder_ao from qstack.tools import Cursor +from .orca_l_order import def2_orca_l_order + + +_not_supported_bases = ('def2-mSVP', 'def2-SV(P)', 'def2-TZVP(-f)') +_def2_orca_l_order = {pyscf.gto.basis._format_basis_name(basis): vals for basis, vals in def2_orca_l_order.items() if basis not in _not_supported_bases} def read_input(fname, basis, ecp=None): @@ -50,7 +55,8 @@ def read_input(fname, basis, ecp=None): return mol -def read_density(mol, basename, directory='./', version=500, openshell=False, reorder_dest='pyscf'): +def read_density(mol, basename, directory='./', version=500, openshell=False, reorder_dest='pyscf', + sort_l=True, ls=None): """Read densities from an ORCA output. Tested on Orca versions 4.0, 4.2, and 5.0. @@ -62,13 +68,23 @@ def read_density(mol, basename, directory='./', version=500, openshell=False, re version (int): ORCA version (400 for 4.0, 421 for 4.2, 500 for 5.0). Defaults to 500. openshell (bool): Whether to read spin density in addition to electron density. Defaults to False. reorder_dest (str): Which AO ordering convention to use. Defaults to 'pyscf'. + sort_l (bool): Whether to sort basis functions wrt angular momenta. + Has to be True for reorder_dest != None. Defaults to True. + ls (dict): Dictionary mapping atom index to list of basis function angular momenta + in Orca order for atoms whose basis functions are NOT sorted wrt angular momenta. Defaults to None. + Can be obtained from read_gbw(return_ls=True) or made manually. + If None, automatic detection is attempted for selected basis sets. Returns: numpy.ndarray: 2D array containing density matrix (openshell=False) or 3D array containing density and spin density matrices (openshell=True). Raises: - RuntimeError: If density matrix reordering is compromised for def2 basis with 3d elements. + RuntimeError: If density matrix reordering is compromised: + - Both reorder_dest and sort_l=False are set. + - ls is provided and sort_l=False. + - Basis set name is unknown, sort_l=True, and ls is not provided. + NotImplementedError: If a def2-family basis set is used for which the order is not hardcoded, and ls is not provided. """ path = directory+'/'+basename if version < 500: @@ -91,15 +107,59 @@ def read_density(mol, basename, directory='./', version=500, openshell=False, re else: dm = np.fromfile(path[0], offset=8, count=mol.nao*mol.nao*nspin).reshape((nspin,mol.nao,mol.nao)) - is_def2 = 'def2' in pyscf.gto.basis._format_basis_name(mol.basis) - has_3d = np.any([21 <= pyscf.data.elements.charge(q) <= 30 for q in mol.elements]) - if is_def2 and has_3d: - msg = f'\n{path}:\nBasis set is not sorted wrt angular momenta for 3d elements.\nBetter use a gbw file.' + if reorder_dest is not None and sort_l is False: + msg = f'{path}: cannot both reorder the orbitals to {reorder_dest} and keep the basis set unsorted wrt angular momenta.' + raise RuntimeError(msg) + + if ls is not None and sort_l is False: + msg = f'{path}: {sort_l=} is incompatible with ls!=None.' + raise RuntimeError(msg) + + if isinstance(mol.basis, str): + basis_name = pyscf.gto.basis._format_basis_name(mol.basis) + is_def2 = 'def2' in basis_name + if is_def2: + basis_orca_l_order = _def2_orca_l_order.get(basis_name) + else: + msg = f'\n{path}:\nUnknown basis set. Orbital order can be compromised.\nBetter use a gbw file.' warnings.warn(msg, RuntimeWarning, stacklevel=2) - if reorder_dest is not None: - msg = f'\nDensity matrix reordering for ORCA to {reorder_dest} is compromised.' + is_def2 = False + if sort_l is True and ls is None: + msg = f'\n{path}:\nCannot sort the AO wrt angular momenta.\nBetter use a gbw file.' raise RuntimeError(msg) + if sort_l: + + if ls is None: + msg = f'\n{path}:\nUsing automatic sorting of AO wrt angular momenta.\nBetter use a gbw file.' + warnings.warn(msg, RuntimeWarning, stacklevel=2) + ls = {} + if is_def2: + if basis_orca_l_order is None: + msg = f'\n{path}:\nCannot determine AO order for 3d elements with {basis_name} basis.\nBetter use a gbw file.' + raise NotImplementedError(msg) + for iat, q in enumerate(mol.elements): + if q in basis_orca_l_order: + ls[iat] = _def2_orca_l_order[basis_name][q] + else: + msg = f'\n{path}:\nUsing provided angular momenta list to sort the AO wrt angular momenta.\nBetter use a gbw file.' + warnings.warn(msg, RuntimeWarning, stacklevel=2) + + idx = _get_indices(mol, ls) + idx = np.ix_(idx,idx) + dm[:,:,:] = dm[:,*idx] + + else: + if is_def2: + if basis_orca_l_order is None: + msg = f'\n{path}:\nBasis set {basis_name} might not sorted wrt angular momenta for some elements.\nBetter use a gbw file.' + warnings.warn(msg, RuntimeWarning, stacklevel=2) + else: + compromised_elements = set(mol.elements).intersection(basis_orca_l_order.keys()) + if len(compromised_elements)>0: + msg = f'\n{path}:\nBasis set {basis_name} is not sorted wrt angular momenta for elements {list(compromised_elements)}.\nBetter use a gbw file.' + warnings.warn(msg, RuntimeWarning, stacklevel=2) + if reorder_dest is not None: dm = np.array([reorder_ao(mol, i, src='orca', dest=reorder_dest) for i in dm]) @@ -205,10 +265,8 @@ def _get_indices(mol, ls_from_orca): ao_limits = mol.offset_ao_by_atom()[:,2:] indices_full = np.arange(mol.nao) for iat, ls in ls_from_orca.items(): - indices = [] i = Cursor(action='ranger') - for il, l in enumerate(ls): - indices.append((l, il, i(2*l+1))) + indices = [(l, il, i(2*l+1)) for il, l in enumerate(ls)] indices = sorted(indices, key=lambda x: (x[0], x[1])) indices = np.array([j for i in indices for j in i[2]]) atom_slice = np.s_[ao_limits[iat][0]:ao_limits[iat][1]] @@ -231,16 +289,17 @@ def reorder_coeff_inplace(c_full, mol, reorder_dest='pyscf', ls_from_orca=None): def _reorder_coeff(c): # In ORCA, at least def2-SVP and def2-TZVP for 3d metals # are not sorted wrt angular momenta - idx = _get_indices(mol, ls_from_orca) - for i in range(len(c)): - if idx is not None: - c[:,i] = c[idx,i] - c[:,i] = reorder_ao(mol, c[:,i], src='orca', dest=reorder_dest) + idx_from_l = _get_indices(mol, ls_from_orca) + idx, sign = reorder_ao(mol, None, src='orca', dest=reorder_dest) + for i in range(c.shape[1]): + if idx_from_l is not None: + c[:,i] = c[idx_from_l,i] + c[:,i] = c[idx,i]*sign for i in range(c_full.shape[0]): _reorder_coeff(c_full[i]) -def read_gbw(mol, fname, reorder_dest='pyscf', sort_l=True): +def read_gbw(mol, fname, reorder_dest='pyscf', sort_l=True, return_ls=False): """Read orbitals from an ORCA output. Tested on Orca versions 4.2 and 5.0. @@ -252,6 +311,8 @@ def read_gbw(mol, fname, reorder_dest='pyscf', sort_l=True): reorder_dest (str): Which AO ordering convention to use. Defaults to 'pyscf'. sort_l (bool): Whether to sort basis functions wrt angular momenta. PySCF requires them sorted. Defaults to True. + return_ls (bool): Whether to return the dictionary mapping atom index to list of basis function + angular momenta for atoms whose basis functions are NOT sorted wrt angular momenta. Defaults to False. Returns: tuple: A tuple containing: @@ -275,4 +336,7 @@ def read_gbw(mol, fname, reorder_dest='pyscf', sort_l=True): if reorder_dest is not None: reorder_coeff_inplace(c, mol, reorder_dest, ls if (ls and sort_l) else None) - return c, e, occ + if return_ls: + return c, e, occ, ls + else: + return c, e, occ diff --git a/qstack/io/orca_l_order.py b/qstack/io/orca_l_order.py new file mode 100644 index 00000000..315f90d3 --- /dev/null +++ b/qstack/io/orca_l_order.py @@ -0,0 +1,402 @@ +"""Generated by orca-basis-order/basis-set-order.bash using Orca 5.0.4.""" + +def2_orca_l_order = { +'def2-mSVP':{ + 'Sc' : (0,0,0,0,0,1,1,2,2,1,3,), + 'Ti' : (0,0,0,0,0,1,1,2,2,1,3,), + 'V' : (0,0,0,0,0,1,1,2,2,1,3,), + 'Cr' : (0,0,0,0,0,1,1,2,2,1,3,), + 'Mn' : (0,0,0,0,0,1,1,2,2,1,3,), + 'Fe' : (0,0,0,0,0,1,1,2,2,1,3,), + 'Co' : (0,0,0,0,0,1,1,2,2,1,3,), + 'Ni' : (0,0,0,0,0,1,1,2,2,1,3,), + 'Cu' : (0,0,0,0,0,1,1,2,2,1,3,), + 'Zn' : (0,0,0,0,0,1,1,2,2,1,3,), +}, + +'def2-mTZVP':{ + 'Sc' : (0,0,0,0,0,0,1,1,1,2,2,2,1,), + 'Ti' : (0,0,0,0,0,0,1,1,1,2,2,2,1,), + 'V' : (0,0,0,0,0,0,1,1,1,2,2,2,1,), + 'Cr' : (0,0,0,0,0,0,1,1,1,2,2,2,1,), + 'Mn' : (0,0,0,0,0,0,1,1,1,2,2,2,1,), + 'Fe' : (0,0,0,0,0,0,1,1,1,2,2,2,1,), + 'Co' : (0,0,0,0,0,0,1,1,1,2,2,2,1,), + 'Ni' : (0,0,0,0,0,0,1,1,1,2,2,2,1,), + 'Cu' : (0,0,0,0,0,0,1,1,1,2,2,2,1,), + 'Zn' : (0,0,0,0,0,0,1,1,1,2,2,2,1,), +}, + +'def2-mTZVPP':{ + 'Sc' : (0,0,0,0,0,0,1,1,1,2,2,2,1,), + 'Ti' : (0,0,0,0,0,0,1,1,1,2,2,2,1,), + 'V' : (0,0,0,0,0,0,1,1,1,2,2,2,1,), + 'Cr' : (0,0,0,0,0,0,1,1,1,2,2,2,1,), + 'Mn' : (0,0,0,0,0,0,1,1,1,2,2,2,1,), + 'Fe' : (0,0,0,0,0,0,1,1,1,2,2,2,1,), + 'Co' : (0,0,0,0,0,0,1,1,1,2,2,2,1,), + 'Ni' : (0,0,0,0,0,0,1,1,1,2,2,2,1,), + 'Cu' : (0,0,0,0,0,0,1,1,1,2,2,2,1,), + 'Zn' : (0,0,0,0,0,0,1,1,1,2,2,2,1,), +}, + +'def2-SV(P)':{ + 'Sc' : (0,0,0,0,0,1,1,2,2,1,), + 'Ti' : (0,0,0,0,0,1,1,2,2,1,), + 'V' : (0,0,0,0,0,1,1,2,2,1,), + 'Cr' : (0,0,0,0,0,1,1,2,2,1,), + 'Mn' : (0,0,0,0,0,1,1,2,2,1,), + 'Fe' : (0,0,0,0,0,1,1,2,2,1,), + 'Co' : (0,0,0,0,0,1,1,2,2,1,), + 'Ni' : (0,0,0,0,0,1,1,2,2,1,), + 'Cu' : (0,0,0,0,0,1,1,2,2,1,), + 'Zn' : (0,0,0,0,0,1,1,2,2,1,), +}, + +'def2-SVP':{ + 'Sc' : (0,0,0,0,0,1,1,2,2,1,3,), + 'Ti' : (0,0,0,0,0,1,1,2,2,1,3,), + 'V' : (0,0,0,0,0,1,1,2,2,1,3,), + 'Cr' : (0,0,0,0,0,1,1,2,2,1,3,), + 'Mn' : (0,0,0,0,0,1,1,2,2,1,3,), + 'Fe' : (0,0,0,0,0,1,1,2,2,1,3,), + 'Co' : (0,0,0,0,0,1,1,2,2,1,3,), + 'Ni' : (0,0,0,0,0,1,1,2,2,1,3,), + 'Cu' : (0,0,0,0,0,1,1,2,2,1,3,), + 'Zn' : (0,0,0,0,0,1,1,2,2,1,3,), +}, + +'def2-TZVP(-f)':{ + 'Sc' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,), + 'Ti' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,), + 'V' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,), + 'Cr' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,), + 'Mn' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,), + 'Fe' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,), + 'Co' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,), + 'Ni' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,), + 'Cu' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,), + 'Zn' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,), +}, + +'def2-TZVP':{ + 'Sc' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,), + 'Ti' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,), + 'V' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,), + 'Cr' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,), + 'Mn' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,), + 'Fe' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,), + 'Co' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,), + 'Ni' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,), + 'Cu' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,), + 'Zn' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,), +}, + +'def2-TZVPP':{ + 'Sc' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,3,4,), + 'Ti' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,3,4,), + 'V' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,3,4,), + 'Cr' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,3,4,), + 'Mn' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,3,4,), + 'Fe' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,3,4,), + 'Co' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,3,4,), + 'Ni' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,3,4,), + 'Cu' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,3,4,), + 'Zn' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,3,4,), +}, + +'def2-QZVP':{ + 'In' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), + 'Sn' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), + 'Sb' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), + 'Te' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), + 'I' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), + 'Xe' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), + 'Tl' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), + 'Pb' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), + 'Bi' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), + 'Po' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), + 'At' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), + 'Rn' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), +}, + +'def2-QZVPP':{ + 'In' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), + 'Sn' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), + 'Sb' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), + 'Te' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), + 'I' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), + 'Xe' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), + 'Tl' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), + 'Pb' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), + 'Bi' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), + 'Po' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), + 'At' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), + 'Rn' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,), +}, + +'def2-SVPD':{ + 'B' : (0,0,0,1,1,2,0,2,), + 'C' : (0,0,0,1,1,2,0,2,), + 'N' : (0,0,0,1,1,2,0,2,), + 'O' : (0,0,0,1,1,2,0,1,2,), + 'F' : (0,0,0,1,1,2,0,1,2,), + 'Ne' : (0,0,0,1,1,2,0,1,2,), + 'Na' : (0,0,0,0,1,1,2,1,), + 'Mg' : (0,0,0,0,1,1,1,2,1,), + 'Al' : (0,0,0,0,1,1,1,2,0,2,), + 'Si' : (0,0,0,0,1,1,1,2,0,2,), + 'P' : (0,0,0,0,1,1,1,2,0,2,), + 'S' : (0,0,0,0,1,1,1,2,0,1,2,), + 'Cl' : (0,0,0,0,1,1,1,2,0,1,2,), + 'Ar' : (0,0,0,0,1,1,1,2,0,1,2,), + 'K' : (0,0,0,0,0,1,1,1,2,2,1,), + 'Ca' : (0,0,0,0,0,1,1,1,2,2,1,), + 'Sc' : (0,0,0,0,0,1,1,2,2,1,3,1,), + 'Ti' : (0,0,0,0,0,1,1,2,2,1,3,1,), + 'V' : (0,0,0,0,0,1,1,2,2,1,3,1,), + 'Cr' : (0,0,0,0,0,1,1,2,2,1,3,1,), + 'Mn' : (0,0,0,0,0,1,1,2,2,1,3,1,), + 'Fe' : (0,0,0,0,0,1,1,2,2,1,3,1,), + 'Co' : (0,0,0,0,0,1,1,2,2,1,3,1,), + 'Ni' : (0,0,0,0,0,1,1,2,2,1,3,1,), + 'Cu' : (0,0,0,0,0,1,1,2,2,1,3,1,), + 'Zn' : (0,0,0,0,0,1,1,2,2,1,3,1,), + 'Ga' : (0,0,0,0,0,1,1,1,1,2,2,2,0,2,), + 'Ge' : (0,0,0,0,0,1,1,1,1,2,2,2,0,2,), + 'As' : (0,0,0,0,0,1,1,1,1,2,2,2,0,2,), + 'Se' : (0,0,0,0,0,1,1,1,1,2,2,2,0,1,2,), + 'Br' : (0,0,0,0,0,1,1,1,1,2,2,2,0,1,2,), + 'Kr' : (0,0,0,0,0,1,1,1,1,2,2,2,0,1,2,), + 'Rb' : (0,0,0,0,0,1,1,1,2,2,1,), + 'Sr' : (0,0,0,0,1,1,1,2,2,1,), + 'Y' : (0,0,0,0,0,1,1,1,2,2,3,1,), + 'Zr' : (0,0,0,0,0,1,1,1,2,2,3,1,), + 'Nb' : (0,0,0,0,0,1,1,1,2,2,3,1,), + 'Mo' : (0,0,0,0,0,1,1,1,2,2,3,1,), + 'Tc' : (0,0,0,0,0,1,1,1,2,2,3,1,), + 'Ru' : (0,0,0,0,0,1,1,1,2,2,3,1,), + 'Rh' : (0,0,0,0,0,1,1,1,2,2,3,1,), + 'Pd' : (0,0,0,0,0,1,1,1,2,2,3,1,), + 'Ag' : (0,0,0,0,0,1,1,1,2,2,3,1,), + 'Cd' : (0,0,0,0,0,1,1,1,2,2,3,1,), + 'In' : (0,0,0,0,1,1,1,1,2,2,0,2,), + 'Sn' : (0,0,0,0,1,1,1,1,2,2,0,2,), + 'Sb' : (0,0,0,0,1,1,1,1,2,2,0,2,), + 'Te' : (0,0,0,0,1,1,1,1,2,2,0,1,2,), + 'I' : (0,0,0,0,1,1,1,1,2,2,0,1,2,), + 'Xe' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,1,2,), + 'Cs' : (0,0,0,0,0,1,1,1,2,2,1,), + 'Ba' : (0,0,0,0,1,1,1,2,2,3,1,), + 'La' : (0,0,0,0,0,0,1,1,1,2,2,3,1,), + 'Hf' : (0,0,0,0,0,0,1,1,1,2,2,3,1,), + 'Ta' : (0,0,0,0,0,0,1,1,1,2,2,3,1,), + 'W' : (0,0,0,0,0,0,1,1,1,2,2,3,1,), + 'Re' : (0,0,0,0,0,0,1,1,1,2,2,3,1,), + 'Os' : (0,0,0,0,0,0,1,1,1,2,2,3,1,), + 'Ir' : (0,0,0,0,0,0,1,1,1,2,2,3,1,), + 'Pt' : (0,0,0,0,0,0,1,1,1,2,2,3,1,), + 'Au' : (0,0,0,0,0,0,1,1,1,2,2,3,1,), + 'Hg' : (0,0,0,0,0,0,1,1,1,2,2,3,1,), + 'Tl' : (0,0,0,0,1,1,1,1,2,2,0,2,), + 'Pb' : (0,0,0,0,1,1,1,1,2,2,0,2,), + 'Bi' : (0,0,0,0,1,1,1,1,2,2,0,2,), + 'Po' : (0,0,0,0,1,1,1,1,2,2,0,1,2,), + 'At' : (0,0,0,0,1,1,1,1,2,2,0,1,2,), + 'Rn' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,1,2,), +}, + +'def2-TZVPD':{ + 'Be' : (0,0,0,0,0,1,1,1,2,1,), + 'B' : (0,0,0,0,0,1,1,1,2,2,3,0,2,), + 'C' : (0,0,0,0,0,1,1,1,2,2,3,0,2,), + 'N' : (0,0,0,0,0,1,1,1,2,2,3,0,2,), + 'O' : (0,0,0,0,0,1,1,1,2,2,3,0,1,2,), + 'F' : (0,0,0,0,0,1,1,1,2,2,3,0,1,2,), + 'Ne' : (0,0,0,0,0,1,1,1,2,2,3,0,1,2,), + 'Na' : (0,0,0,0,0,1,1,1,1,2,2,2,1,), + 'Mg' : (0,0,0,0,0,1,1,1,1,2,2,2,1,), + 'Al' : (0,0,0,0,0,1,1,1,1,1,2,2,3,0,2,), + 'Si' : (0,0,0,0,0,1,1,1,1,1,2,2,3,0,2,), + 'P' : (0,0,0,0,0,1,1,1,1,1,2,2,3,0,2,), + 'S' : (0,0,0,0,0,1,1,1,1,1,2,2,3,0,1,2,), + 'Cl' : (0,0,0,0,0,1,1,1,1,1,2,2,3,0,1,2,), + 'Ar' : (0,0,0,0,0,1,1,1,1,1,2,2,3,0,1,2,), + 'Sc' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,1,), + 'Ti' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,1,), + 'V' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,1,), + 'Cr' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,1,), + 'Mn' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,1,), + 'Fe' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,1,), + 'Co' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,1,), + 'Ni' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,1,), + 'Cu' : (0,0,0,0,0,0,1,1,1,2,2,2,1,2,3,1,), + 'Zn' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,1,), + 'Ga' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,2,3,0,2,), + 'Ge' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,2,3,0,2,), + 'As' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,2,3,0,2,), + 'Se' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,2,3,0,1,2,), + 'Br' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,2,3,0,1,2,), + 'Kr' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,2,3,0,1,2,), + 'In' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,2,), + 'Sn' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,2,), + 'Sb' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,2,), + 'Te' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,1,2,), + 'I' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,1,2,), + 'Xe' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,1,2,), + 'La' : (0,0,0,0,0,0,1,1,1,1,2,2,2,3,1,), + 'Hf' : (0,0,0,0,0,0,1,1,1,1,2,2,2,3,1,), + 'Ta' : (0,0,0,0,0,0,1,1,1,1,2,2,2,3,1,), + 'W' : (0,0,0,0,0,0,1,1,1,1,2,2,2,3,1,), + 'Re' : (0,0,0,0,0,0,1,1,1,1,2,2,2,3,1,), + 'Os' : (0,0,0,0,0,0,1,1,1,1,2,2,2,3,1,), + 'Ir' : (0,0,0,0,0,0,1,1,1,1,2,2,2,3,1,), + 'Pt' : (0,0,0,0,0,0,1,1,1,1,2,2,2,3,1,), + 'Au' : (0,0,0,0,0,0,1,1,1,1,2,2,2,3,1,), + 'Hg' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,1,), + 'Tl' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,2,), + 'Pb' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,2,), + 'Bi' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,2,), + 'Po' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,1,2,), + 'At' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,1,2,), + 'Rn' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,1,2,), +}, + +'def2-TZVPPD':{ + 'H' : (0,0,0,1,1,2,1,), + 'He' : (0,0,0,1,1,2,1,), + 'Li' : (0,0,0,0,0,1,1,1,2,1,), + 'Be' : (0,0,0,0,0,1,1,1,2,1,), + 'B' : (0,0,0,0,0,1,1,1,2,2,3,0,2,), + 'C' : (0,0,0,0,0,1,1,1,2,2,3,0,2,), + 'N' : (0,0,0,0,0,1,1,1,2,2,3,0,2,), + 'O' : (0,0,0,0,0,1,1,1,2,2,3,0,1,2,), + 'F' : (0,0,0,0,0,1,1,1,2,2,3,0,1,2,), + 'Ne' : (0,0,0,0,0,1,1,1,2,2,3,0,1,2,), + 'Na' : (0,0,0,0,0,1,1,1,1,2,2,2,1,), + 'Mg' : (0,0,0,0,0,1,1,1,1,2,2,2,1,), + 'Al' : (0,0,0,0,0,1,1,1,1,1,2,2,2,3,0,2,), + 'Si' : (0,0,0,0,0,1,1,1,1,1,2,2,2,3,0,2,), + 'P' : (0,0,0,0,0,1,1,1,1,1,2,2,2,3,0,2,), + 'S' : (0,0,0,0,0,1,1,1,1,1,2,2,2,3,0,1,2,), + 'Cl' : (0,0,0,0,0,1,1,1,1,1,2,2,2,3,0,1,2,), + 'Ar' : (0,0,0,0,0,1,1,1,1,1,2,2,2,3,0,1,2,), + 'Sc' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,3,4,1,), + 'Ti' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,3,4,1,), + 'V' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,3,4,1,), + 'Cr' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,3,4,1,), + 'Mn' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,3,4,1,), + 'Fe' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,3,4,1,), + 'Co' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,3,4,1,), + 'Ni' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,3,4,1,), + 'Cu' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,3,4,1,), + 'Zn' : (0,0,0,0,0,0,1,1,1,2,2,2,1,1,2,3,3,4,1,), + 'Ga' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,2,3,0,2,), + 'Ge' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,2,3,0,2,), + 'As' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,2,3,0,2,), + 'Se' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,2,3,0,1,2,), + 'Br' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,2,3,0,1,2,), + 'Kr' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,2,3,0,1,2,), + 'In' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,2,), + 'Sn' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,2,), + 'Sb' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,2,), + 'Te' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,1,2,), + 'I' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,1,2,), + 'Xe' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,1,2,), + 'La' : (0,0,0,0,0,0,1,1,1,1,2,2,2,3,3,4,1,), + 'Hf' : (0,0,0,0,0,0,1,1,1,1,2,2,2,3,3,4,1,), + 'Ta' : (0,0,0,0,0,0,1,1,1,1,2,2,2,3,3,4,1,), + 'W' : (0,0,0,0,0,0,1,1,1,1,2,2,2,3,3,4,1,), + 'Re' : (0,0,0,0,0,0,1,1,1,1,2,2,2,3,3,4,1,), + 'Os' : (0,0,0,0,0,0,1,1,1,1,2,2,2,3,3,4,1,), + 'Ir' : (0,0,0,0,0,0,1,1,1,1,2,2,2,3,3,4,1,), + 'Pt' : (0,0,0,0,0,0,1,1,1,1,2,2,2,3,3,4,1,), + 'Au' : (0,0,0,0,0,0,1,1,1,1,2,2,2,3,3,4,1,), + 'Hg' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,4,1,), + 'Tl' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,2,), + 'Pb' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,2,), + 'Bi' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,2,), + 'Po' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,1,2,), + 'At' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,1,2,), + 'Rn' : (0,0,0,0,0,0,1,1,1,1,1,2,2,2,3,3,0,1,2,), +}, + +'def2-QZVPD':{ + 'H' : (0,0,0,0,1,1,1,2,2,3,1,), + 'He' : (0,0,0,0,1,1,1,2,2,3,1,), + 'B' : (0,0,0,0,0,0,0,1,1,1,1,2,2,2,3,3,4,0,2,), + 'C' : (0,0,0,0,0,0,0,1,1,1,1,2,2,2,3,3,4,0,2,), + 'N' : (0,0,0,0,0,0,0,1,1,1,1,2,2,2,3,3,4,0,2,), + 'O' : (0,0,0,0,0,0,0,1,1,1,1,2,2,2,3,3,4,0,1,2,), + 'F' : (0,0,0,0,0,0,0,1,1,1,1,2,2,2,3,3,4,0,1,2,), + 'Ne' : (0,0,0,0,0,0,0,1,1,1,1,2,2,2,3,3,4,0,1,2,), + 'Al' : (0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,0,2,), + 'Si' : (0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,0,2,), + 'P' : (0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,0,2,), + 'S' : (0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,0,1,2,), + 'Cl' : (0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,0,1,2,), + 'Ar' : (0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,0,1,2,), + 'Ga' : (0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,2,2,2,2,3,3,4,0,2,), + 'Ge' : (0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,2,2,2,2,3,3,4,0,2,), + 'As' : (0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,2,2,2,2,3,3,4,0,2,), + 'Se' : (0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,2,2,2,2,3,3,4,0,1,2,), + 'Br' : (0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,2,2,2,2,3,3,4,0,1,2,), + 'Kr' : (0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,2,2,2,2,3,3,4,0,1,2,), + 'In' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,2,), + 'Sn' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,2,), + 'Sb' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,2,), + 'Te' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,1,2,), + 'I' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,1,2,), + 'Xe' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,1,2,), + 'Hf' : (0,0,0,0,0,0,0,1,1,1,1,1,2,2,2,2,3,3,3,4,1,), + 'Ta' : (0,0,0,0,0,0,0,1,1,1,1,1,2,2,2,2,3,3,3,4,1,), + 'W' : (0,0,0,0,0,0,0,1,1,1,1,1,2,2,2,2,3,3,3,4,1,), + 'Re' : (0,0,0,0,0,0,0,1,1,1,1,1,2,2,2,2,3,3,3,4,1,), + 'Tl' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,2,), + 'Pb' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,2,), + 'Bi' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,2,), + 'Po' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,1,2,), + 'At' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,1,2,), + 'Rn' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,1,2,), +}, + +'def2-QZVPPD':{ + 'H' : (0,0,0,0,1,1,1,2,2,3,1,), + 'He' : (0,0,0,0,1,1,1,2,2,3,1,), + 'B' : (0,0,0,0,0,0,0,1,1,1,1,2,2,2,3,3,4,0,2,), + 'C' : (0,0,0,0,0,0,0,1,1,1,1,2,2,2,3,3,4,0,2,), + 'N' : (0,0,0,0,0,0,0,1,1,1,1,2,2,2,3,3,4,0,2,), + 'O' : (0,0,0,0,0,0,0,1,1,1,1,2,2,2,3,3,4,0,1,2,), + 'F' : (0,0,0,0,0,0,0,1,1,1,1,2,2,2,3,3,4,0,1,2,), + 'Ne' : (0,0,0,0,0,0,0,1,1,1,1,2,2,2,3,3,4,0,1,2,), + 'Al' : (0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,0,2,), + 'Si' : (0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,0,2,), + 'P' : (0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,0,2,), + 'S' : (0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,0,1,2,), + 'Cl' : (0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,0,1,2,), + 'Ar' : (0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,0,1,2,), + 'Ga' : (0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,2,2,2,2,3,3,3,3,4,0,2,), + 'Ge' : (0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,2,2,2,2,3,3,3,3,4,0,2,), + 'As' : (0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,2,2,2,2,3,3,3,3,4,0,2,), + 'Se' : (0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,2,2,2,2,3,3,3,3,4,0,1,2,), + 'Br' : (0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,2,2,2,2,3,3,3,3,4,0,1,2,), + 'Kr' : (0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,2,2,2,2,3,3,3,3,4,0,1,2,), + 'In' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,2,), + 'Sn' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,2,), + 'Sb' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,2,), + 'Te' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,1,2,), + 'I' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,1,2,), + 'Xe' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,1,2,), + 'Hf' : (0,0,0,0,0,0,0,1,1,1,1,1,2,2,2,2,3,3,3,4,4,1,), + 'Ta' : (0,0,0,0,0,0,0,1,1,1,1,1,2,2,2,2,3,3,3,4,4,1,), + 'W' : (0,0,0,0,0,0,0,1,1,1,1,1,2,2,2,2,3,3,3,4,4,1,), + 'Re' : (0,0,0,0,0,0,0,1,1,1,1,1,2,2,2,2,3,3,3,3,4,4,1,), + 'Tl' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,2,), + 'Pb' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,2,), + 'Bi' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,2,), + 'Po' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,1,2,), + 'At' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,1,2,), + 'Rn' : (0,0,0,0,0,0,0,1,1,1,1,1,1,2,2,2,2,3,3,4,3,3,0,1,2,), +}, + +} diff --git a/qstack/io/turbomole.py b/qstack/io/turbomole.py new file mode 100644 index 00000000..843ec911 --- /dev/null +++ b/qstack/io/turbomole.py @@ -0,0 +1,82 @@ +"""Read Turbomole MOs files. + +Tested with TURBOMOLE V7.1 +""" + +import re +import numpy as np +from qstack.mathutils.array import genfromtxt_var +from qstack.reorder import reorder_ao +from qstack.tools import Cursor + + +def read_mos(mol, fname, reorder_dest='pyscf'): + """Read MOs from Turbomole `mos` file. + + Args: + mol (pyscf.gto.Mole): pyscf Mole object. + fname (str): Path to the Turbomole MOs file. + reorder_dest (str): Which AO ordering convention to use. Defaults to 'pyscf'. + + Note: + Open-shell MOs files are not supported. + + Returns: + c (ndarray): AO coefficients, shape (nao, nmo). + e (ndarray): Orbital energies, shape (nmo,). + title (str): Title of the MOs set ('$scfmo', '$uhfmo_alpha', or '$uhfmo_beta'). + + Raises: + RuntimeError: If the file format is invalid or unsupported. + """ + with open(fname) as f: + lines = [*filter(lambda x: not x.strip().startswith('#'), f.readlines())] + + title, _, fmt = lines[0].split() + if title not in ['$scfmo', '$uhfmo_alpha', '$uhfmo_beta']: + raise RuntimeError(f'Not a valid Turbomole MOs file or unsupported MO set ({title}). You can contribute!') + + re_int = r'(\d+)' + re_flt = r'([0-].\d+[Ee][+-]\d+)' + re_fmt = re.compile(f'format\\({re_int}d{re_int}\\.{re_int}\\)') + re_eigen = re.compile(f'.*eigenvalue={re_flt}\\s+nsaos={re_int}') + + matcher = re_fmt.fullmatch(fmt) + if matcher is None: + raise RuntimeError('Cannot parse Turbomole format string') + fmt = [*map(int, matcher.groups())] + + def read_c_vals(sl): + c_lines = ''.join(lines[sl]).replace('D', 'E') + return genfromtxt_var(c_lines, delimiter=fmt[1]).flatten() + + c = [] + e = [] + i = Cursor(i0=1, action='slicer') + + while True: + matcher = re_eigen.match(lines[i.add(1).start].strip().replace('D', 'E')) + if matcher is None: + raise RuntimeError('Cannot parse eigenvalue line') + nao, ei = int(matcher.group(2)), float(matcher.group(1)) + if mol.nao != nao: + raise RuntimeError(f'Number of AOs mismatch {mol.nao} != {nao}') + e.append(ei) + + ci = read_c_vals(i.add(nao // fmt[0])) + if nao % fmt[0]: + ci = np.hstack((ci, read_c_vals(i.add(1)))) + if len(ci)!=nao or np.isnan(ci).any(): + raise RuntimeError('AO coefficients size mismatch') + c.append(ci) + + if lines[i.i]=='$end\n': + break + + c, e = np.array(c).T, np.array(e) + if reorder_dest is not None: + idx, sign = reorder_ao(mol, None, src='turbomole', dest=reorder_dest) + for i in range(c.shape[1]): + c[:,i] = c[idx,i]*sign + + return c, e, title diff --git a/qstack/mathutils/array.py b/qstack/mathutils/array.py index 3f45337c..cf326ab7 100644 --- a/qstack/mathutils/array.py +++ b/qstack/mathutils/array.py @@ -97,7 +97,7 @@ def vstack_padding(xs): return X -def loadtxtvar(var, *kargs, **kwargs): +def loadtxt_var(var, *kargs, **kwargs): """Load a numpy array from a string variable. Args: @@ -111,3 +111,19 @@ def loadtxtvar(var, *kargs, **kwargs): with StringIO(var) as f: x = np.loadtxt(f, *kargs, **kwargs) return x + + +def genfromtxt_var(var, *kargs, **kwargs): + """Load a numpy array from a string variable. + + Args: + var (str): String variable containing the data. + *kargs: Additional positional arguments for numpy.genfromtxt. + **kwargs: Additional keyword arguments for numpy.genfromtxt. + + Returns: + numpy.ndarray: Loaded array. + """ + with StringIO(var) as f: + x = np.genfromtxt(f, *kargs, **kwargs) + return x diff --git a/qstack/reorder.py b/qstack/reorder.py index 03fbb8f9..da9255fd 100644 --- a/qstack/reorder.py +++ b/qstack/reorder.py @@ -1,82 +1,177 @@ """Functions for reordering atomic orbitals between different conventions. -Provides: - pyscf2gpr_l1_order: indices to reorder l=1 orbitals from PySCF to GPR. +As the base convention, we use the "SA-GPR" ordering: + m=-l, -l+1, ..., -1, 0, +1, ..., l-1, l + +In PySCF, it is the same except for p-orbitals which are ordered as: + if l==1: m=+1, -1, 0 (i.e., x,y,z) + +In Orca, it is: + m=0, +1, -1, +2, -2, ..., +l, -l +Additionally, Orca uses a different sign convention for |m|>=3. + +In Gaussian, it is: + if l==1: m=+1, -1, 0 (like in PySCF) + if l>1: m=0, +1, -1, +2, -2, ..., +l, -l (like in Orca) + +In Turbomole, it is: + if l==1: m=+1, -1, 0 (like in PySCF) + if l>1: m=0, +1, -1, -2, +2, ..., -(-1)**(l%2)*l, (-1)**(l%2)*l """ +import functools import numpy as np from .tools import slice_generator +from .compound import basis_flatten +from .constants import XYZ -pyscf2gpr_l1_order = [1,2,0] +_TURBOMOLE_MAX_L = 4 -def get_mrange(l): - """Get the m quantum number range for a given angular momentum l. +class MagneticOrder: + """Class to handle ordering conventions of atomic orbitals. - For l=1, returns pyscf order: x,y,z which is (1,-1,0). - For other l, returns the standard range from -l to +l. + Args: + l_checker (callable): Function that takes angular momentum l and returns + True if the convention defines an order for that l. + m_generator (callable or dict): Function that takes angular momentum l + and returns the list of magnetic quantum numbers in the convention's order, + or a dict mapping l to the corresponding list. + """ + def __init__(self, l_checker=None, m_generator=None): + self.check_l = l_checker + self.m_generator = m_generator + self.cache = {} + + def __contains__(self, l): + return self.check_l(l) + + def __getitem__(self, l): + if l not in self: + return None + elif l in self.cache: + return self.cache[l] + else: + if isinstance(self.m_generator, dict): + m_list = self.m_generator[l] + else: + m_list = self.m_generator(l) + self.cache[l] = _order_from_m(l, m_list) + return self.cache[l] + + +_orca_get_m = lambda l: functools.reduce(lambda res, l1: [*res, l1, -l1], range(1, l+1), [0]) +_turbo_get_m = lambda l: functools.reduce(lambda res, l1: [*res, l1, -l1] if l1%2 else [*res, -l1, l1], range(1, l+1), [0]) + +_conventions = { + 'gpr': MagneticOrder( + l_checker=lambda _: False, + ), + 'orca': MagneticOrder( + l_checker=lambda l: l>0, + m_generator=_orca_get_m, + ), + 'pyscf': MagneticOrder( + l_checker=lambda l: l==1, + m_generator={1: XYZ}, + ), + 'gaussian': MagneticOrder( + l_checker=lambda l: l>0, + m_generator=lambda l: XYZ if l==1 else _orca_get_m(l), + ), + 'turbomole': MagneticOrder( + l_checker=lambda l: l>0, + m_generator=lambda l: XYZ if l==1 else _turbo_get_m(l), + ), + } + + +def _order_from_m(l, current_m): + """Get the indices to reorder atomic orbitals of angular momentum l to GPR order. Args: l (int): Angular momentum quantum number. + current_m (iterable): Current order of magnetic quantum numbers. Returns: - tuple or range: Magnetic quantum numbers for the given l. - """ - if l==1: - return (1,-1,0) - else: - return range(-l,l+1) + numpy.ndarray: Indices to reorder from order b to GPR order. + Raises: + ValueError: If b does not contain the correct m values for given l. + """ + gpr_m = np.arange(-l, l+1) + if any(sorted(current_m)!=gpr_m): + raise ValueError("Wrong m values for given l") + return np.equal.outer(gpr_m, current_m).argmax(axis=1) -def _orca2gpr_idx(l_slices, m): - """Given a molecule returns a list of reordered indices to tranform Orca AO ordering into SA-GPR. - In Orca, orbital ordering corresponds to: - m=0, +1, +2, ..., l, -1, -2, ..., -l - while in SA-GPR it is: - m=-l, -l+1, ..., -1, 0, +1, ..., l-1, l - Additionally, Orca uses a different sign convention for |m|>=3. +def _conv2gpr_idx(nao, l_slices, convention): + """Create the indices to reorder atomic orbitals from a given convention to SA-GPR. Args: + nao (int): Number of atomic orbitals. l_slices (iterator): Iterator that yeilds (l: int, s: slice) per shell, where l is angular momentum quantum number and s is the corresponding slice of size 2*l+1. - m (np.ndarray): Array of magnetic quantum numbers per AO. + convention (str): Ordering convention. Returns: - tuple: Re-arranged indices array and sign array. + numpy ndarray: Re-arranged indices array. """ - idx = np.arange(len(m)) - for _l, s in l_slices: - idx[s] = np.concatenate((idx[s][::-2], idx[s][1::2])) - signs = np.ones_like(idx) - signs[np.where(np.abs(m)>=3)] = -1 # in pyscf order - signs[idx] = np.copy(signs) # in orca order. copy for numpy < 2 - return idx, signs - + order = _conventions[convention] + idx = np.arange(nao) + for l, s in l_slices: + if l in order: + idx[s] = idx[s][order[l]] + return idx -def _pyscf2gpr_idx(l_slices, m): - """Given a molecule returns a list of reordered indices to tranform pyscf AO ordering into SA-GPR. - In SA-GPR, orbital ordering corresponds to: - m=-l, -l+1, ..., -1, 0, +1, ..., l-1, l - In PySCF, it is the same except for p-orbitals which are ordered as: - m=+1, -1, 0 (i.e., x,y,z). - Signs are the same in both conventions, so they are returned for compatibility. +def _get_idx(l, m, shell_start, convention): + """Get the indices and sign multipliers to convert from a given convention to SA-GPR. Args: - l_slices (iterator): Iterator that yeilds (l: int, s: slice) per shell, where - l is angular momentum quantum number and s is the corresponding slice of size 2*l+1. - m (np.ndarray): Array of magnetic quantum numbers per AO. + l (numpy.ndarray): Array of magnetic quantum numbers per atomic orbital. + m (numpy.ndarray): Array of magnetic quantum numbers per atomic orbital. + shell_start (numpy.ndarray): Starting AO indices for each shell (2*l+1 block). + convention (str): Ordering convention. Returns: - tuple: Re-arranged indices array and sign array. + tuple: (idx (numpy.ndarray), signs (numpy.ndarray)) + idx: Indices to reorder from given convention to SA-GPR. + signs: Sign multipliers to convert from given convention to SA-GPR. + + Raises: + NotImplementedError: If the specified convention is not implemented + or if Turbomole convention is used and functions with L>4 are present. """ - idx = np.arange(len(m)) - for l, s in l_slices: - if l==1: - idx[s] = idx[s][pyscf2gpr_l1_order] - return idx, np.ones_like(idx) + convention = convention.lower() + l_shells = l[shell_start] + l_slices = slice_generator(l_shells, inc=lambda l: 2*l+1) + + if convention not in _conventions: + errstr = f'Conversion to/from the {convention} convention is not implemented' + raise NotImplementedError(errstr) + + idx = _conv2gpr_idx(len(l), l_slices, convention) + + signs = np.ones_like(idx) + if convention == 'orca': + signs[np.where(np.abs(m)>=3)] = -1 # in pyscf order + elif convention == 'turbomole': + """ + To get this, use `infsao` command of Turbomole's `define` program. + It will print AO order and equations for each spherical harmonic. + Check if the phase convention is the same we use + (https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Real_spherical_harmonics). + """ + if max(l)>_TURBOMOLE_MAX_L: + raise NotImplementedError(f"Phase convention for orbitals with l>{_TURBOMOLE_MAX_L} are not implemented for {convention} yet. You can contribute!") + signs[(l==3) & (m==-3)] = -1 # in pyscf order + signs[(l==4) & (m==-3)] = -1 # in pyscf order + signs[(l==4) & (m== 2)] = -1 # in pyscf order + signs[idx] = np.copy(signs) # in convention order. copy for numpy < 2 + + return idx, signs def reorder_ao(mol, vector, src='pyscf', dest='gpr'): @@ -88,48 +183,45 @@ def reorder_ao(mol, vector, src='pyscf', dest='gpr'): Args: mol (pyscf.gto.Mole): pyscf Mole object. vector (numpy.ndarray): Vector (nao,) or matrix (mol.nao,mol.nao) to reorder. + If None, returns the indices to reorder and sign multipliers for an 1D vector + to use as `x = x[idx]*sign`. src (str): Current convention. Defaults to 'pyscf'. - dest (str): Convention to convert to (available: 'pyscf', 'gpr', 'orca'). Defaults to 'gpr'. + dest (str): Convention to convert to (available: 'pyscf', 'gpr', 'orca', 'gaussian', 'turbomole'). Defaults to 'gpr'. Returns: - numpy.ndarray: Reordered vector or matrix. + numpy.ndarray: Reordered vector or matrix, or tuple of (idx (numpy.ndarray), sign (numpy.ndarray)) if vector is None. Raises: - NotImplementedError: If the specified convention is not implemented. ValueError: If vector dimension is not 1 or 2. """ - def get_idx(l_shells, m, convention): - convention = convention.lower() - l_slices = slice_generator(l_shells, inc=lambda l: 2*l+1) - if convention == 'gpr': - return np.arange(len(m)), np.ones_like(m) - elif convention == 'pyscf': - return _pyscf2gpr_idx(l_slices, m) - elif convention == 'orca': - return _orca2gpr_idx(l_slices, m) - else: - errstr = f'Conversion to/from the {convention} convention is not implemented' - raise NotImplementedError(errstr) + if vector is not None and vector.ndim not in (1,2): + errstr = f'Dim = {vector.ndim} (should be 1 or 2)' + raise ValueError(errstr) - from .compound import basis_flatten + if src.lower() == dest.lower(): + if vector is None: + return np.arange(mol.nao), np.ones(mol.nao) + else: + return vector (_, l, m), shell_start = basis_flatten(mol, return_both=False, return_shells=True) - l_shells = l[shell_start] - idx_src, sign_src = get_idx(l_shells, m, src) - idx_dest, sign_dest = get_idx(l_shells, m, dest) + idx_src, sign_src = _get_idx(l, m, shell_start, src) + idx_dest, sign_dest = _get_idx(l, m, shell_start, dest) + + if vector is None: + idx = np.arange(mol.nao) + idx[idx_dest] = idx[idx_src] + sign = np.ones_like(idx) + sign[idx_dest] = (sign_src*sign)[idx_src] * sign_dest[idx_dest] + return idx, sign if vector.ndim == 2: sign_src = np.einsum('i,j->ij', sign_src, sign_src) sign_dest = np.einsum('i,j->ij', sign_dest, sign_dest) idx_dest = np.ix_(idx_dest,idx_dest) idx_src = np.ix_(idx_src,idx_src) - elif vector.ndim!=1: - errstr = f'Dim = {vector.ndim} (should be 1 or 2)' - raise ValueError(errstr) newvector = np.zeros_like(vector) - newvector[idx_dest] = (sign_src*vector)[idx_src] - newvector *= sign_dest - + newvector[idx_dest] = (sign_src*vector)[idx_src] * sign_dest[idx_dest] return newvector diff --git a/qstack/tools.py b/qstack/tools.py index 74df4800..64793fb3 100644 --- a/qstack/tools.py +++ b/qstack/tools.py @@ -186,6 +186,10 @@ def _add(self, di): self.i_prev = self.i self.i += self.inc(di) + def __iadd__(self, di): + self.add(di) + return self + def __call__(self, di=None): """Optionally advance the cursor and return the current range or slice. diff --git a/ruff.toml b/ruff.toml index 04a1cd58..39b12c07 100644 --- a/ruff.toml +++ b/ruff.toml @@ -94,8 +94,9 @@ extend-ignore = [ "qstack/mathutils/xyz_integrals_sym.py" = ["D417"] # missing argument descriptions "qstack/mathutils/xyz_integrals_float.py" = ["D417"] # missing argument descriptions "qstack/reorder.py" = ["DOC502"] # raised exception is not explicitly raised -"qstack/orcaio.py" = ["DOC502"] # raised exception is not explicitly raised -"qstack/equio.py" = ["E251"] # unexpected spaces around keyword / parameter equals +"qstack/io/orca.py" = ["DOC502"] # raised exception is not explicitly raised +"qstack/io/metatensor.py" = ["E251"] # unexpected spaces around keyword / parameter equals +"qstack/io/orca_l_order.py" = ["COM819"] # trailing comma "qstack/spahm/rho/dmb_rep_atom.py" = [ "DOC201", # `return` is not documented in docstring "DOC102", # documented parameter is not in the function's signature diff --git a/tests/data/turbomole/PUZWAI/PUZWAI.xyz b/tests/data/turbomole/PUZWAI/PUZWAI.xyz new file mode 100644 index 00000000..e7748a79 --- /dev/null +++ b/tests/data/turbomole/PUZWAI/PUZWAI.xyz @@ -0,0 +1,36 @@ +34 +PUZWAI.log Energy: -589699.1677122 +P 0.47694 -0.75330 0.00000 +O 3.55970 -0.37152 0.00000 +O 0.25613 -2.20937 0.00000 +N -0.93224 0.12520 -0.00000 +C 1.53322 -0.11800 1.37163 +H 0.98983 0.59640 1.99056 +H 1.81432 -0.96780 1.99461 +C 2.73949 0.51902 0.73630 +H 3.27794 1.28320 1.28835 +C 2.73949 0.51902 -0.73630 +H 3.27794 1.28320 -1.28835 +C 1.53322 -0.11800 -1.37163 +H 1.81432 -0.96780 -1.99461 +H 0.98983 0.59640 -1.99056 +C -2.26558 -0.50234 -0.00000 +H -2.97029 0.33174 -0.00000 +C -2.52915 -1.31160 1.26644 +H -2.36842 -0.69645 2.15388 +H -1.86570 -2.17460 1.31300 +H -3.56220 -1.66522 1.27812 +C -2.52915 -1.31160 -1.26644 +H -2.36842 -0.69645 -2.15388 +H -3.56220 -1.66522 -1.27812 +H -1.86570 -2.17460 -1.31300 +C -0.85449 1.58705 -0.00000 +H 0.20987 1.84324 0.00000 +C -1.45773 2.20060 -1.26260 +H -0.99880 1.78062 -2.15834 +H -1.30697 3.28140 -1.27061 +H -2.53201 2.01583 -1.31874 +C -1.45773 2.20060 1.26260 +H -0.99880 1.78062 2.15834 +H -2.53201 2.01583 1.31874 +H -1.30697 3.28140 1.27061 diff --git a/tests/data/turbomole/PUZWAI/auxbasis b/tests/data/turbomole/PUZWAI/auxbasis new file mode 100644 index 00000000..0ac6e499 --- /dev/null +++ b/tests/data/turbomole/PUZWAI/auxbasis @@ -0,0 +1,191 @@ +$cbas +* +p cc-pVDZ +# p (9s7p5d3f) / [9s7p5d3f] {111111111/1111111/11111/111} +* + 1 s + 228.63267785 1.0000000000 + 1 s + 54.506057893 1.0000000000 + 1 s + 15.762252958 1.0000000000 + 1 s + 7.5544221607 1.0000000000 + 1 s + 3.6842930301 1.0000000000 + 1 s + 1.0949031685 1.0000000000 + 1 s + 0.67469715351 1.0000000000 + 1 s + 0.34651912955 1.0000000000 + 1 s + 0.14114680678 1.0000000000 + 1 p + 100.33075294 1.0000000000 + 1 p + 15.254506996 1.0000000000 + 1 p + 6.5403548222 1.0000000000 + 1 p + 2.5835737300 1.0000000000 + 1 p + 1.1093869645 1.0000000000 + 1 p + 0.56990264499 1.0000000000 + 1 p + 0.26882922177 1.0000000000 + 1 d + 23.088072722 1.0000000000 + 1 d + 5.5651868450 1.0000000000 + 1 d + 2.8020823738 1.0000000000 + 1 d + 0.63499496425 1.0000000000 + 1 d + 0.28880689308 1.0000000000 + 1 f + 7.5116747966 1.0000000000 + 1 f + 3.0543024504 1.0000000000 + 1 f + 0.63129177803 1.0000000000 +* +o cc-pVDZ +# o (7s5p4d2f) / [7s5p4d2f] {1111111/11111/1111/11} +* + 1 s + 109.46100000 1.0000000000 + 1 s + 25.578000000 1.0000000000 + 1 s + 9.5514800000 1.0000000000 + 1 s + 2.9396000000 1.0000000000 + 1 s + 1.3963800000 1.0000000000 + 1 s + 0.90506100000 1.0000000000 + 1 s + 0.42137600000 1.0000000000 + 1 p + 36.129200000 1.0000000000 + 1 p + 10.881700000 1.0000000000 + 1 p + 3.2059400000 1.0000000000 + 1 p + 1.4038700000 1.0000000000 + 1 p + 0.61276300000 1.0000000000 + 1 d + 15.251100000 1.0000000000 + 1 d + 4.5208700000 1.0000000000 + 1 d + 1.8122100000 1.0000000000 + 1 d + 0.59220100000 1.0000000000 + 1 f + 4.2219400000 1.0000000000 + 1 f + 1.7902100000 1.0000000000 +* +n cc-pVDZ +# n (7s5p4d2f) / [7s5p4d2f] {1111111/11111/1111/11} +* + 1 s + 87.686400000 1.0000000000 + 1 s + 20.467900000 1.0000000000 + 1 s + 7.6243600000 1.0000000000 + 1 s + 2.3442600000 1.0000000000 + 1 s + 1.1232400000 1.0000000000 + 1 s + 0.72353900000 1.0000000000 + 1 s + 0.32726100000 1.0000000000 + 1 p + 29.237300000 1.0000000000 + 1 p + 8.5529900000 1.0000000000 + 1 p + 2.5336400000 1.0000000000 + 1 p + 1.0946100000 1.0000000000 + 1 p + 0.46110400000 1.0000000000 + 1 d + 12.327800000 1.0000000000 + 1 d + 3.4281600000 1.0000000000 + 1 d + 1.2853700000 1.0000000000 + 1 d + 0.47785000000 1.0000000000 + 1 f + 3.4011800000 1.0000000000 + 1 f + 1.3347300000 1.0000000000 +* +c cc-pVDZ +# c (7s5p4d2f) / [7s5p4d2f] {1111111/11111/1111/11} +* + 1 s + 62.745300000 1.0000000000 + 1 s + 13.804500000 1.0000000000 + 1 s + 4.7727700000 1.0000000000 + 1 s + 1.5133300000 1.0000000000 + 1 s + 0.78269700000 1.0000000000 + 1 s + 0.40907200000 1.0000000000 + 1 s + 0.20679600000 1.0000000000 + 1 p + 20.885100000 1.0000000000 + 1 p + 6.0052300000 1.0000000000 + 1 p + 1.7206000000 1.0000000000 + 1 p + 0.75446500000 1.0000000000 + 1 p + 0.32166700000 1.0000000000 + 1 d + 10.171500000 1.0000000000 + 1 d + 2.6784400000 1.0000000000 + 1 d + 0.92251500000 1.0000000000 + 1 d + 0.34084200000 1.0000000000 + 1 f + 2.7429300000 1.0000000000 + 1 f + 0.89575600000 1.0000000000 +* +h cc-pVDZ +# h (3s2p1d) / [3s2p1d] {111/11/1} +* + 1 s + 5.1158895200 1.0000000000 + 1 s + 1.1429652800 1.0000000000 + 1 s + 0.29166153000 1.0000000000 + 1 p + 1.9149640300 1.0000000000 + 1 p + 0.98640124000 1.0000000000 + 1 d + 1.1720834700 1.0000000000 +* +$end diff --git a/tests/data/turbomole/PUZWAI/basis b/tests/data/turbomole/PUZWAI/basis new file mode 100644 index 00000000..a1358d79 --- /dev/null +++ b/tests/data/turbomole/PUZWAI/basis @@ -0,0 +1,173 @@ +$basis +* +p cc-pVDZ +# p (34s15p1d) / [4s3p1d] {(11)(11)(11)1/771/1} +* + 11 s + 94840.000000 0.25550900000E-03 + 14220.000000 0.19819300000E-02 + 3236.0000000 0.10276000000E-01 + 917.10000000 0.41482300000E-01 + 299.50000000 0.13198400000 + 108.10000000 0.30866200000 + 42.180000000 0.42064700000 + 17.280000000 0.22287800000 + 4.8580000000 0.16403500000E-01 + 1.8180000000 -0.25425500000E-02 + 0.33720000000 0.74805000000E-03 + 11 s + 94840.000000 -0.69693900000E-04 + 14220.000000 -0.53526600000E-03 + 3236.0000000 -0.28370900000E-02 + 917.10000000 -0.11398300000E-01 + 299.50000000 -0.39292900000E-01 + 108.10000000 -0.99636400000E-01 + 42.180000000 -0.19798300000 + 17.280000000 -0.11486000000 + 4.8580000000 0.51859500000 + 1.8180000000 0.60184700000 + 0.33720000000 0.36861200000E-01 + 11 s + 94840.000000 0.19119900000E-04 + 14220.000000 0.14722300000E-03 + 3236.0000000 0.77791200000E-03 + 917.10000000 0.31454600000E-02 + 299.50000000 0.10820000000E-01 + 108.10000000 0.27995700000E-01 + 42.180000000 0.56397800000E-01 + 17.280000000 0.35819000000E-01 + 4.8580000000 -0.19338700000 + 1.8180000000 -0.37209700000 + 0.33720000000 0.62424600000 + 1 s + 0.12320000000 1.0000000000 + 7 p + 370.50000000 0.39500500000E-02 + 87.330000000 0.30249200000E-01 + 27.590000000 0.12955400000 + 10.000000000 0.32759400000 + 3.8250000000 0.45699200000 + 1.4940000000 0.25308600000 + 0.39210000000 0.16879800000E-01 + 7 p + 370.50000000 -0.95983200000E-03 + 87.330000000 -0.71117700000E-02 + 27.590000000 -0.32712200000E-01 + 10.000000000 -0.79578400000E-01 + 3.8250000000 -0.13501600000 + 1.4940000000 -0.91058500000E-02 + 0.39210000000 0.53780200000 + 1 p + 0.11860000000 1.0000000000 + 1 d + 0.37300000000 1.0000000000 +* +o cc-pVDZ +# o (17s4p1d) / [3s2p1d] {881/31/1} +* + 8 s + 11720.000000 0.71000000000E-03 + 1759.0000000 0.54700000000E-02 + 400.80000000 0.27837000000E-01 + 113.70000000 0.10480000000 + 37.030000000 0.28306200000 + 13.270000000 0.44871900000 + 5.0250000000 0.27095200000 + 1.0130000000 0.15458000000E-01 + 8 s + 11720.000000 -0.16000000000E-03 + 1759.0000000 -0.12630000000E-02 + 400.80000000 -0.62670000000E-02 + 113.70000000 -0.25716000000E-01 + 37.030000000 -0.70924000000E-01 + 13.270000000 -0.16541100000 + 5.0250000000 -0.11695500000 + 1.0130000000 0.55736800000 + 1 s + 0.30230000000 1.0000000000 + 3 p + 17.700000000 0.43018000000E-01 + 3.8540000000 0.22891300000 + 1.0460000000 0.50872800000 + 1 p + 0.27530000000 1.0000000000 + 1 d + 1.1850000000 1.0000000000 +* +n cc-pVDZ +# n (17s4p1d) / [3s2p1d] {881/31/1} +* + 8 s + 9046.0000000 0.70000000000E-03 + 1357.0000000 0.53890000000E-02 + 309.30000000 0.27406000000E-01 + 87.730000000 0.10320700000 + 28.560000000 0.27872300000 + 10.210000000 0.44854000000 + 3.8380000000 0.27823800000 + 0.74660000000 0.15440000000E-01 + 8 s + 9046.0000000 -0.15300000000E-03 + 1357.0000000 -0.12080000000E-02 + 309.30000000 -0.59920000000E-02 + 87.730000000 -0.24544000000E-01 + 28.560000000 -0.67459000000E-01 + 10.210000000 -0.15807800000 + 3.8380000000 -0.12183100000 + 0.74660000000 0.54900300000 + 1 s + 0.22480000000 1.0000000000 + 3 p + 13.550000000 0.39919000000E-01 + 2.9170000000 0.21716900000 + 0.79730000000 0.51031900000 + 1 p + 0.21850000000 1.0000000000 + 1 d + 0.81700000000 1.0000000000 +* +c cc-pVDZ +# c (17s4p1d) / [3s2p1d] {881/31/1} +* + 8 s + 6665.0000000 0.69200000000E-03 + 1000.0000000 0.53290000000E-02 + 228.00000000 0.27077000000E-01 + 64.710000000 0.10171800000 + 21.060000000 0.27474000000 + 7.4950000000 0.44856400000 + 2.7970000000 0.28507400000 + 0.52150000000 0.15204000000E-01 + 8 s + 6665.0000000 -0.14600000000E-03 + 1000.0000000 -0.11540000000E-02 + 228.00000000 -0.57250000000E-02 + 64.710000000 -0.23312000000E-01 + 21.060000000 -0.63955000000E-01 + 7.4950000000 -0.14998100000 + 2.7970000000 -0.12726200000 + 0.52150000000 0.54452900000 + 1 s + 0.15960000000 1.0000000000 + 3 p + 9.4390000000 0.38109000000E-01 + 2.0020000000 0.20948000000 + 0.54560000000 0.50855700000 + 1 p + 0.15170000000 1.0000000000 + 1 d + 0.55000000000 1.0000000000 +* +h cc-pVDZ +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010000000 0.19685000000E-01 + 1.9620000000 0.13797700000 + 0.44460000000 0.47814800000 + 1 s + 0.12200000000 1.0000000000 + 1 p + 0.72700000000 1.0000000000 +* +$end diff --git a/tests/data/turbomole/PUZWAI/control b/tests/data/turbomole/PUZWAI/control new file mode 100644 index 00000000..1755f778 --- /dev/null +++ b/tests/data/turbomole/PUZWAI/control @@ -0,0 +1,44 @@ +$title +$operating system unix +$symmetry c1 +$coord file=coord +$user-defined bonds file=coord +$atoms +p 1 \ + basis =p cc-pVDZ \ + cbas =p cc-pVDZ +o 2-3 \ + basis =o cc-pVDZ \ + cbas =o cc-pVDZ +n 4 \ + basis =n cc-pVDZ \ + cbas =n cc-pVDZ +c 5,8,10,12,15,17,21,25,27,31 \ + basis =c cc-pVDZ \ + cbas =c cc-pVDZ +h 6-7,9,11,13-14,16,18-20,22-24,26,28-30,32-34 \ + basis =h cc-pVDZ \ + cbas =h cc-pVDZ +$basis file=basis +$rundimensions + dim(fock,dens)=49812 + natoms=34 + nshell=146 + nbf(CAO)=314 + dim(trafo[SAO<-->AO/CAO])=342 + rhfshells=1 +$scfmo file=mos +$scfiterlimit 300 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$scforbitalshift automatic=.1 +$denconv 0.10000000E-06 +$maxcor 6000 +$cbas file=auxbasis +$end diff --git a/tests/data/turbomole/PUZWAI/coord b/tests/data/turbomole/PUZWAI/coord new file mode 100644 index 00000000..1bcfeb9d --- /dev/null +++ b/tests/data/turbomole/PUZWAI/coord @@ -0,0 +1,37 @@ +$coord + 0.90128598181848 -1.42353069590275 0.00000000000000 p + 6.72685811523302 -0.70207105288967 0.00000000000000 o + 0.48401555441600 -4.17510422621355 0.00000000000000 o + -1.76167829012131 0.23659371183728 0.00000000000000 n + 2.89736590146293 -0.22298768368051 2.59200505564993 c + 1.87050761811420 1.12703266565300 3.76161325107685 h + 3.42856791741708 -1.82887695140673 3.76926664191503 h + 5.17688584377889 0.98080565749031 1.39140535164370 c + 6.19440888003117 2.42489657371886 2.43462866330322 h + 5.17688584377889 0.98080565749031 -1.39140535164370 c + 6.19440888003117 2.42489657371886 -2.43462866330322 h + 2.89736590146293 -0.22298768368051 -2.59200505564993 c + 3.42856791741708 -1.82887695140673 -3.76926664191503 h + 1.87050761811420 1.12703266565300 -3.76161325107685 h + -4.28132573214306 -0.94928502559377 0.00000000000000 c + -5.61303463524890 0.62689774732348 0.00000000000000 h + -4.77940084898772 -2.47856479589281 2.39322476373169 c + -4.47566516764901 -1.31609976524821 4.07024332309973 h + -3.52566204612474 -4.10939844857312 2.48121041247885 h + -6.73158243056524 -3.14680975100383 2.41529676496380 h + -4.77940084898772 -2.47856479589281 -2.39322476373169 c + -4.47566516764901 -1.31609976524821 -4.07024332309973 h + -6.73158243056524 -3.14680975100383 -2.41529676496380 h + -3.52566204612474 -4.10939844857312 -2.48121041247885 h + -1.61475208328945 2.99908985919616 0.00000000000000 c + 0.39659682350871 3.48321879718013 0.00000000000000 h + -2.75471047569139 4.15853132802815 -2.38596821538141 c + -1.88745846152618 3.36488414673883 -4.07867150165240 h + -2.46981536389755 6.20094733245095 -2.40110492170583 h + -4.78480546572778 3.80936663045487 -2.49205744048161 h + -2.75471047569139 4.15853132802815 2.38596821538141 c + -1.88745846152618 3.36488414673883 4.07867150165240 h + -4.78480546572778 3.80936663045487 2.49205744048161 h + -2.46981536389755 6.20094733245095 2.40110492170583 h +$user-defined bonds +$end diff --git a/tests/data/turbomole/PUZWAI/coords b/tests/data/turbomole/PUZWAI/coords new file mode 100644 index 00000000..bf5330cc --- /dev/null +++ b/tests/data/turbomole/PUZWAI/coords @@ -0,0 +1,36 @@ +$coord + 0.90128598181848 -1.42353069590275 0.00000000000000 p + 6.72685811523302 -0.70207105288967 0.00000000000000 o + 0.48401555441600 -4.17510422621355 0.00000000000000 o + -1.76167829012131 0.23659371183728 -0.00000000000000 n + 2.89736590146293 -0.22298768368051 2.59200505564993 c + 1.87050761811420 1.12703266565300 3.76161325107685 h + 3.42856791741708 -1.82887695140673 3.76926664191503 h + 5.17688584377889 0.98080565749031 1.39140535164370 c + 6.19440888003117 2.42489657371886 2.43462866330322 h + 5.17688584377889 0.98080565749031 -1.39140535164370 c + 6.19440888003117 2.42489657371886 -2.43462866330322 h + 2.89736590146293 -0.22298768368051 -2.59200505564993 c + 3.42856791741708 -1.82887695140673 -3.76926664191503 h + 1.87050761811420 1.12703266565300 -3.76161325107685 h + -4.28132573214306 -0.94928502559377 -0.00000000000000 c + -5.61303463524890 0.62689774732348 -0.00000000000000 h + -4.77940084898772 -2.47856479589281 2.39322476373169 c + -4.47566516764901 -1.31609976524821 4.07024332309973 h + -3.52566204612474 -4.10939844857312 2.48121041247885 h + -6.73158243056524 -3.14680975100383 2.41529676496380 h + -4.77940084898772 -2.47856479589281 -2.39322476373169 c + -4.47566516764901 -1.31609976524821 -4.07024332309973 h + -6.73158243056524 -3.14680975100383 -2.41529676496380 h + -3.52566204612474 -4.10939844857312 -2.48121041247885 h + -1.61475208328945 2.99908985919616 -0.00000000000000 c + 0.39659682350871 3.48321879718013 0.00000000000000 h + -2.75471047569139 4.15853132802815 -2.38596821538141 c + -1.88745846152618 3.36488414673883 -4.07867150165240 h + -2.46981536389755 6.20094733245095 -2.40110492170583 h + -4.78480546572778 3.80936663045487 -2.49205744048161 h + -2.75471047569139 4.15853132802815 2.38596821538141 c + -1.88745846152618 3.36488414673883 4.07867150165240 h + -4.78480546572778 3.80936663045487 2.49205744048161 h + -2.46981536389755 6.20094733245095 2.40110492170583 h +$end diff --git a/tests/data/turbomole/PUZWAI/define_scf.txt b/tests/data/turbomole/PUZWAI/define_scf.txt new file mode 100644 index 00000000..0a09b857 --- /dev/null +++ b/tests/data/turbomole/PUZWAI/define_scf.txt @@ -0,0 +1,12 @@ + + +a coords +* +no +b all cc-pVDZ +* +eht +y +0 +y +q \ No newline at end of file diff --git a/tests/data/turbomole/PUZWAI/mos b/tests/data/turbomole/PUZWAI/mos new file mode 100644 index 00000000..43daeabe --- /dev/null +++ b/tests/data/turbomole/PUZWAI/mos @@ -0,0 +1,22802 @@ +$scfmo scfconv=7 format(4d20.14) + 1 a eigenvalue=-.80038429765247D+02 nsaos=300 +0.10000517123302D+010.30687645466830D-030.40840880603296D-03-.99497139294101D-03 +-.15325066235995D-040.17915389310676D-040.39607137891790D-18-.70063139870395D-05 +0.62167231502544D-05-.48945207173398D-16-.18583305099695D-03-.42814244435891D-03 +-.38813827695459D-15-.48710046655259D-04-.40404993144170D-16-.29254614864356D-17 +-.94831987001571D-05-.51720855326553D-040.39420387929805D-050.69210008676912D-05 +-.63964086857257D-040.44803022766843D-050.10905305631662D-05-.58420126752034D-16 +0.86924109983699D-05-.11257346774403D-040.24010057696401D-150.41928118757804D-06 +-.53645937521747D-160.11597529774698D-150.30397808902998D-06-.17241213919564D-06 +0.29344465515888D-040.45653720602432D-04-.22238025110203D-03-.11504339594302D-04 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+0.34219464084707D-02-.14326006930990D-01-.10341862566627D-010.13921712794430D-02 +-.20174641635784D-010.60357001211073D-02-.28353510063666D-020.79672288070848D-02 +$end diff --git a/tests/data/turbomole/PUZWAI/scf.out b/tests/data/turbomole/PUZWAI/scf.out new file mode 100644 index 00000000..c339fcf8 --- /dev/null +++ b/tests/data/turbomole/PUZWAI/scf.out @@ -0,0 +1,366 @@ ++ trap - usr1 usr2 ++ exec dscf + operating system is UNIX ! + hostname is node13.cluster + + OpenMP run-time library returned nthreads = 8 + + dscf (node13.cluster) : TURBOMOLE V7.1 ( 20648 ) 9 Jun 2016 at 12:13:16 + Copyright (C) 2016 TURBOMOLE GmbH, Karlsruhe + + + 2022-11-29 10:07:39.852 + + + + d s c f - program + + idea & directorship : reinhart ahlrichs + program development : marco haeser + michael baer + dft version : oliver treutler + + + quantum chemistry group + universitaet karlsruhe + germany + + + + + References + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.90128598 -1.42353070 0.00000000 p 15.000 0 + 6.72685812 -0.70207105 0.00000000 o 8.000 0 + 0.48401555 -4.17510423 0.00000000 o 8.000 0 + -1.76167829 0.23659371 0.00000000 n 7.000 0 + 2.89736590 -0.22298768 2.59200506 c 6.000 0 + 1.87050762 1.12703267 3.76161325 h 1.000 0 + 3.42856792 -1.82887695 3.76926664 h 1.000 0 + 5.17688584 0.98080566 1.39140535 c 6.000 0 + 6.19440888 2.42489657 2.43462866 h 1.000 0 + 5.17688584 0.98080566 -1.39140535 c 6.000 0 + 6.19440888 2.42489657 -2.43462866 h 1.000 0 + 2.89736590 -0.22298768 -2.59200506 c 6.000 0 + 3.42856792 -1.82887695 -3.76926664 h 1.000 0 + 1.87050762 1.12703267 -3.76161325 h 1.000 0 + -4.28132573 -0.94928503 0.00000000 c 6.000 0 + -5.61303464 0.62689775 0.00000000 h 1.000 0 + -4.77940085 -2.47856480 2.39322476 c 6.000 0 + -4.47566517 -1.31609977 4.07024332 h 1.000 0 + -3.52566205 -4.10939845 2.48121041 h 1.000 0 + -6.73158243 -3.14680975 2.41529676 h 1.000 0 + -4.77940085 -2.47856480 -2.39322476 c 6.000 0 + -4.47566517 -1.31609977 -4.07024332 h 1.000 0 + -6.73158243 -3.14680975 -2.41529676 h 1.000 0 + -3.52566205 -4.10939845 -2.48121041 h 1.000 0 + -1.61475208 2.99908986 0.00000000 c 6.000 0 + 0.39659682 3.48321880 0.00000000 h 1.000 0 + -2.75471048 4.15853133 -2.38596822 c 6.000 0 + -1.88745846 3.36488415 -4.07867150 h 1.000 0 + -2.46981536 6.20094733 -2.40110492 h 1.000 0 + -4.78480547 3.80936663 -2.49205744 h 1.000 0 + -2.75471048 4.15853133 2.38596822 c 6.000 0 + -1.88745846 3.36488415 4.07867150 h 1.000 0 + -4.78480547 3.80936663 2.49205744 h 1.000 0 + -2.46981536 6.20094733 2.40110492 h 1.000 0 + + center of nuclear mass : 0.14061650 -0.08437115 0.00000000 + center of nuclear charge: 0.00000256 0.00000032 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + p 1 84 18 cc-pVDZ [4s3p1d|34s15p1d] + o 2 34 14 cc-pVDZ [3s2p1d|17s4p1d] + n 1 34 14 cc-pVDZ [3s2p1d|17s4p1d] + c 10 34 14 cc-pVDZ [3s2p1d|17s4p1d] + h 20 7 5 cc-pVDZ [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 34 666 300 + --------------------------------------------------------------------------- + + total number of primitive shells : 121 + total number of contracted shells : 146 + total number of cartesian basis functions : 314 + total number of SCF-basis functions : 300 + + + integral neglect threshold : 0.11E-10 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + mo occupation : + irrep mo's occupied + a 300 59 + + number of basis functions : 300 + number of occupied orbitals : 59 + + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + nuclear repulsion energy : 1179.47922295 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.106432E-11 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + + : there is no data group $energy + + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + mo provided and orthogonalized by Cholesky decomposition + + DSCF restart information will be dumped onto file mos + + + current damping : 0.300 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -932.67559714380 -3603.3432848 1491.1884647 0.000D+00 0.106D-10 + max. resid. norm for Fia-block= 3.640D-01 for orbital 40a + max. resid. fock norm = 1.106D+00 for orbital 116a + Delta Eig. = 42.1574459142 eV + + current damping : 0.250 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -934.96422974367 -3622.0148701 1507.5714174 0.178D+01 0.690D-11 + Norm of current diis error: 1.4399 + max. resid. norm for Fia-block= 1.146D-01 for orbital 19a + max. resid. fock norm = 2.277D-01 for orbital 197a + Delta Eig. = 14.9759421075 eV + + current damping : 0.150 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -935.20233816210 -3624.9258293 1510.2442682 0.618D+00 0.571D-11 + Norm of current diis error: 0.54633 + max. resid. norm for Fia-block= 4.025D-02 for orbital 59a + max. resid. fock norm = 4.265D-02 for orbital 57a + Delta Eig. = 3.2736910066 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -935.24529933838 -3625.6159296 1510.8914073 0.251D+00 0.491D-11 + Norm of current diis error: 0.15079 + max. resid. norm for Fia-block= 1.402D-02 for orbital 59a + max. resid. fock norm = 2.202D-02 for orbital 20a + Delta Eig. = 1.6570656886 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -935.24900515362 -3626.0769346 1511.3487065 0.670D-01 0.456D-11 + Norm of current diis error: 0.45854E-01 + max. resid. norm for Fia-block= 4.288D-03 for orbital 57a + max. resid. fock norm = 5.584D-03 for orbital 57a + mo-orthogonalization: Cholesky decomposition + Delta Eig. = 0.4573125895 eV + + current damping : 0.150 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -935.24939579568 -3626.0256836 1511.2970648 0.168D-01 0.433D-11 + Norm of current diis error: 0.14606E-01 + max. resid. norm for Fia-block= 2.570D-03 for orbital 59a + max. resid. fock norm = 2.987D-03 for orbital 59a + Delta Eig. = 0.1142281664 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 7 -935.24944800893 -3626.0239990 1511.2953280 0.562D-02 0.415D-11 + Norm of current diis error: 0.53780E-02 + max. resid. norm for Fia-block= 7.666D-04 for orbital 57a + max. resid. fock norm = 8.632D-04 for orbital 57a + Delta Eig. = 0.0597363024 eV + + current damping : 0.150 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 8 -935.24945672665 -3626.0355081 1511.3068284 0.171D-02 0.400D-11 + Norm of current diis error: 0.19458E-02 + max. resid. norm for Fia-block= 4.088D-04 for orbital 59a + max. resid. fock norm = 4.849D-04 for orbital 59a + Delta Eig. = 0.0229623918 eV + + current damping : 0.200 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 9 -935.24945788128 -3626.0283097 1511.2996288 0.532D-03 0.388D-11 + Norm of current diis error: 0.70077E-03 + max. resid. norm for Fia-block= 1.334D-04 for orbital 57a + max. resid. fock norm = 1.490D-04 for orbital 57a + Delta Eig. = 0.0052876283 eV + + current damping : 0.250 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 10 -935.24945804396 -3626.0297681 1511.3010871 0.163D-03 0.378D-11 + Norm of current diis error: 0.25045E-03 + max. resid. norm for Fia-block= 5.428D-05 for orbital 51a + max. resid. fock norm = 6.326D-05 for orbital 51a + mo-orthogonalization: Cholesky decomposition + Delta Eig. = 0.0023225977 eV + + current damping : 0.300 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 11 -935.24945806622 -3626.0295126 1511.3008316 0.411D-04 0.369D-11 + Norm of current diis error: 0.98396E-04 + max. resid. norm for Fia-block= 2.315D-05 for orbital 57a + max. resid. fock norm = 2.705D-05 for orbital 57a + Delta Eig. = 0.0010788324 eV + + ENERGY CONVERGED ! + + + current damping : 0.150 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 12 -935.24945807072 -3626.0294947 1511.3008137 0.145D-04 0.361D-11 + max. resid. norm for Fia-block= 5.553D-06 for orbital 51a + max. resid. fock norm = 6.842D-06 for orbital 51a + + convergence criteria satisfied after 12 iterations + + + ------------------------------------------ + | total energy = -935.24945807072 | + ------------------------------------------ + : kinetic energy = 934.98675803633 : + : potential energy = -1870.23621610705 : + : virial theorem = 1.99971911234 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 55a 56a 57a 58a 59a + eigenvalues H -0.45395 -0.43354 -0.40680 -0.40454 -0.35932 + eV -12.3526 -11.7972 -11.0696 -11.0083 -9.7776 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 60a 61a 62a 63a 64a + eigenvalues H 0.15470 0.17937 0.19111 0.19413 0.20980 + eV 4.2095 4.8809 5.2003 5.2826 5.7090 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 118.000000 -118.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000302 -0.600801 -0.600499 + y 0.000038 2.297203 2.297241 + z 0.000000 -0.000000 -0.000000 + + | dipole moment | = 2.3744 a.u. = 6.0352 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 1670.501688 -1743.665112 -73.163424 + yy 746.068503 -822.265664 -76.197160 + zz 423.803783 -491.054197 -67.250414 + xy -0.002803 4.266466 4.263663 + xz -0.000000 -0.000000 -0.000000 + yz 0.000000 -0.000000 -0.000000 + + 1/3 trace= -72.203666 + anisotropy= 10.800103 + + ============================================================================== + + + + ------------------------------------------------------------------------ + total cpu-time : 7 minutes and 1 seconds + total wall-time : 53.67 seconds + ------------------------------------------------------------------------ + + **** dscf : all done **** + + + 2022-11-29 10:08:32.477 + + dscf ended normally diff --git a/tests/data/turbomole/alpha b/tests/data/turbomole/alpha new file mode 100644 index 00000000..be330312 --- /dev/null +++ b/tests/data/turbomole/alpha @@ -0,0 +1,172 @@ +$uhfmo_alpha scfconv=7 format(4d20.14) +# UHF total energy is -75.6166942178 a.u. +# + 1 a eigenvalue=-.21114477084466D+02 nsaos=24 +0.10013605393159D+010.27817362580330D-02-.33623268732816D-02-.85894411338709D-03 +0.51178284913705D-030.79022476660434D-030.40131831232377D-03-.79194895733091D-04 +-.19808534957705D-030.45395873411569D-040.21891082377994D-03-.60453943976801D-04 +0.10395925303619D-03-.17608547960654D-03-.94694386624818D-040.53468086202799D-03 +-.52506456312716D-03-.23999221980069D-03-.10851474768027D-03-.42440040060090D-03 +0.57808644157047D-030.16649756062008D-030.56826738859621D-030.56105668817378D-03 + 2 a eigenvalue=-.18922634222757D+01 nsaos=24 +0.53894070677155D-020.49990127081241D+000.39721747437537D+00-.34938644741691D-01 +0.26218208144007D-010.37922561804255D-01-.82822375753212D-02-.33212054262240D-02 +-.12147790640029D-020.21932614297331D-020.68879587118656D-02-.85440020922449D-02 +0.64147980370097D-03-.70714560091778D-020.13315562800546D+00-.10122180404176D-01 +0.29150815974665D-010.20973326462902D-010.14209793302085D-010.17206276834836D+00 +-.10328262922445D-01-.17197864819290D-01-.31204306946897D-01-.28533353415830D-01 + 3 a eigenvalue=-.12655468460500D+01 nsaos=24 +-.16181688289739D-02-.18844050056085D-01-.44506465674844D-010.32031712705809D+00 +0.35052145426917D+000.28461325563133D+000.10261181379727D+000.10967384748689D+00 +0.88377404587436D-010.83316425884738D-02-.74289186513410D-030.10719741744985D-01 +-.44781336458128D-02-.11586227570513D-01-.30330669046745D+00-.11897567401760D-01 +-.48940321194773D-01-.21762365523407D-01-.94650701952648D-020.32820898678984D+00 +0.86852583496544D-02-.91889538174873D-02-.37971978210892D-01-.38037074385417D-01 + 4 a eigenvalue=-.11164194952234D+01 nsaos=24 +0.12162037869856D-150.15362060581947D-140.42482835825586D-140.13596559282747D+00 +-.51515080070951D+000.48142276246214D+000.76571210447669D-01-.29011545901519D+00 +0.27112097180030D+000.10244954547984D-01-.58079180644909D-02-.27754685161331D-02 +0.90060663936653D-020.16907384172310D-02-.48551115384987D-140.10435988011259D-14 +0.41119959718376D-02-.15579662275989D-010.14559628056101D-01-.46761639699300D-15 +-.29302732115766D-140.46523920083113D-02-.17627132118176D-010.16473045614859D-01 + 5 a eigenvalue=-.10408667840349D+01 nsaos=24 +-.66544297368479D-02-.10096502636402D+00-.17637841230467D+00-.52470709909377D+00 +0.19672032113909D+000.35869251768767D+00-.30724281060634D+000.11418658926926D+00 +0.20895930068601D+00-.16617828569320D-02-.11741842890492D-010.10464965990488D-01 +-.40885015341013D-020.86918994385704D-020.12554725737164D+000.10522369221881D-01 +0.48245238250977D-020.22012327954851D-010.22191927682839D-010.11459834399702D+00 +0.63559800921043D-02-.30068120384959D-01-.10279495558710D-01-.25076931311610D-02 + 6 a eigenvalue=-.14315207127810D+00 nsaos=24 +0.17545076128927D-01-.16361060839198D+00-.91701564766103D+000.14026319370014D+00 +-.10964089031548D-01-.51345988296320D-010.18538870410263D+00-.88019384246795D-02 +-.61776910032240D-01-.25336732467053D-020.32628616854077D-020.89170551111575D-02 +0.72141433407925D-020.27714236252370D-020.24444610514616D+000.85722957555881D+00 +0.25902714214699D-02-.44600510604916D-02-.55040743210173D-020.18739099473393D+00 +0.61138722048114D+000.97881425880745D-02-.21782162830534D-02-.50952315994707D-02 + 7 a eigenvalue=-.49136942095800D-01 nsaos=24 +-.34217580997021D-020.19439884776494D-010.16834195147666D+000.17350011053374D+00 +0.19205366658077D+000.15650808521929D+000.33579426993968D+000.36610885589520D+00 +0.29692157169672D+000.17861052311530D-020.17660447746348D-020.44895257414482D-02 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+-.30066218230474D+00-.49802167757617D+00-.76216707248044D+000.46782708615562D+00 +0.71585729371727D+00-.14782367305014D-020.12604481058799D-010.17062668205139D-01 +0.15594604460648D-01-.28028483605666D-02-.18740858006392D+00-.63541879715217D-01 +-.16325984953687D+00-.24382082659269D-010.20018315654676D-01-.26265499676243D+00 +-.27922881383723D+000.50214127027250D-010.15099936682261D+000.14739654355521D+00 + 12 a eigenvalue=0.82660550943240D+00 nsaos=24 +0.78722279283974D-020.92447272353390D-020.27159370791670D-01-.40404444075670D+00 +-.29175716834697D+00-.19808535118456D+000.11876848129712D+010.11019168946826D+01 +0.84368487033306D+00-.20160146926121D-010.17698422201785D-02-.17376023119599D-01 +0.13362564081548D-010.28536728471330D-010.58031464174594D+000.67499308726626D+00 +0.11318730469551D+000.28884809308885D+000.27711765595039D+00-.57615791500089D+00 +-.68222627512273D+000.34044941782497D+000.15986899026547D+000.74918001876521D-01 + 13 a eigenvalue=0.97294632427042D+00 nsaos=24 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+0.65593412220576D+000.57837921861593D+00-.12980730775216D+000.56495027501062D+00 +-.42162861133112D+00-.77727106205910D+000.10040084762024D+010.28853428690870D+00 +0.49853414925245D+000.38136564512638D+000.26728550524702D+00-.10893669349509D+01 +-.28337873234897D+000.38027787568475D+000.41830925606928D+000.34021582312391D+00 + 24 a eigenvalue=0.38567954500640D+01 nsaos=24 +-.53752153456618D-010.49810396716624D-020.21922940351788D+01-.13333648502211D+00 +0.17160433640643D+000.22128427204339D+00-.21990202998083D+000.25893335580917D+00 +0.33917971516487D+00-.15376550813135D+000.62905268112431D+000.87958520102056D+00 +0.85499372768957D+00-.17780499142974D-01-.99261928904144D+00-.14586539402685D+00 +-.73055122585631D+00-.34735430883395D+00-.16536405425489D+00-.14536171267106D+01 +-.22128531938192D+000.18398696680483D+000.69962709011305D+000.69667989303273D+00 +$end diff --git a/tests/data/turbomole/ccpvdz-cation.out b/tests/data/turbomole/ccpvdz-cation.out new file mode 100644 index 00000000..1ef80452 --- /dev/null +++ b/tests/data/turbomole/ccpvdz-cation.out @@ -0,0 +1,446 @@ +Found environment variable SKIP_PARASTAT + -> do NOT perform a parallel statistics run for the task + distribution, use automatic task generation instead +STARTING dscf ON 2 PROCESSORS! +RUNNING PROGRAM /software/turbomole/7.1.1/bin/em64t-unknown-linux-gnu_mpi/dscf_mpi. +PLEASE WAIT UNTIL dscf HAS FINISHED. + *** WARNING: Could not read properly value for $natural orbitals *** + operating system is UNIX ! + hostname is lcmdlc3.epfl.ch + this is node-proc. number 1 running on node lcmdlc3.epfl.ch + the total number of node-proc. spawned is 2 + parallel platform: MPP, or cluster with fast interconnect + + dscf (lcmdlc3.epfl.ch) : TURBOMOLE V7.1 ( 20888 ) 24 Nov 2016 at 15:04:29 + Copyright (C) 2016 TURBOMOLE GmbH, Karlsruhe + + + 2025-12-08 12:56:40.819 + + + SCF run will be profiled ! + + + + d s c f - program + + idea & directorship : reinhart ahlrichs + program development : marco haeser + michael baer + dft version : oliver treutler + parallelized version : malte v. arnim, gina corongiu, GMD + + + quantum chemistry group + universitaet karlsruhe + germany + + + + + References + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + + + + + UHF mode switched on ! + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.35385500 -0.10534278 -0.21266033 o 8.000 0 + -1.20511804 -0.99108199 -0.72016140 h 1.000 0 + 0.85126304 1.09642477 0.93282173 h 1.000 0 + + center of nuclear mass : 0.29445975 -0.08766079 -0.17696488 + center of nuclear charge: 0.24769850 -0.07373995 -0.14886223 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 34 14 cc-pVDZ [3s2p1d|17s4p1d] + h 2 7 5 cc-pVDZ [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 3 48 24 + --------------------------------------------------------------------------- + + total number of primitive shells : 27 + total number of contracted shells : 12 + total number of cartesian basis functions : 25 + total number of SCF-basis functions : 24 + + + integral neglect threshold : 0.13E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + mo occupation : + irrep mo's occupied + a 24 5 + + number of basis functions : 24 + number of occupied orbitals : 5 + + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + nuclear repulsion energy : 9.20620977629 + ------------------------ + + + ----------------- + -S integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.133678E-10 + + ----------------- + -T+V integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.133678E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + reading orbital data $uhfmo_alpha from file alpha + orbital characterization : expanded + + reading orbital data $uhfmo_beta from file beta + orbital characterization : expanded + mo provided and orthogonalized by Cholesky decomposition + mo provided and orthogonalized by Cholesky decomposition + + DSCF restart information will be dumped onto file alpha + + + STARTING INTEGRAL EVALUATION FOR 1st SCF ITERATION + time elapsed for pre-SCF steps : cpu 0.119 sec + wall 1765198600.905 sec + + + current damping : 1.000 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -75.436472220013 -116.95058961 32.307907614 0.000D+00 0.133D-09 + max. resid. norm for Fia-block= 3.315D-01 for orbital 1a beta + max. resid. fock norm = 1.350D+00 for orbital 10a alpha + Delta Eig. = 29.9169978491 eV + + current damping : 0.950 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -75.545696013146 -117.59571680 32.843811008 0.288D+00 0.855D-10 + Norm of current diis error: 0.54200 + max. resid. norm for Fia-block= 1.755D-01 for orbital 3a alpha + max. resid. fock norm = 1.761D-01 for orbital 1a beta + Delta Eig. = 14.8061562009 eV + + current damping : 0.800 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -75.590412914281 -117.88465135 33.088028659 0.668D-01 0.624D-10 + Norm of current diis error: 0.30378 + max. resid. norm for Fia-block= 1.073D-01 for orbital 3a alpha + max. resid. fock norm = 1.074D-01 for orbital 3a alpha + Delta Eig. = 7.6376659011 eV + + current damping : 0.650 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -75.608704237766 -118.04406401 33.229149993 0.144D-01 0.503D-10 + Norm of current diis error: 0.15592 + max. resid. norm for Fia-block= 5.955D-02 for orbital 3a alpha + max. resid. fock norm = 5.957D-02 for orbital 3a alpha + Delta Eig. = 3.6674140187 eV + + current damping : 0.500 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -75.614738093497 -118.13022592 33.309278050 0.279D-02 0.435D-10 + Norm of current diis error: 0.72061E-01 + max. resid. norm for Fia-block= 2.974D-02 for orbital 3a alpha + max. resid. fock norm = 2.974D-02 for orbital 3a alpha + mo-orthogonalization: Cholesky decomposition + Delta Eig. = 1.6235750716 eV + + current damping : 0.350 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -75.616305144229 -118.17073202 33.348217098 0.110D-02 0.392D-10 + Norm of current diis error: 0.29805E-01 + max. resid. norm for Fia-block= 1.346D-02 for orbital 3a alpha + max. resid. fock norm = 1.346D-02 for orbital 3a alpha + Delta Eig. = 0.6144808260 eV + + current damping : 0.200 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 7 -75.616627604074 -118.18678523 33.363947850 0.363D-03 0.360D-10 + Norm of current diis error: 0.11194E-01 + max. resid. norm for Fia-block= 5.617D-03 for orbital 3a alpha + max. resid. fock norm = 5.617D-03 for orbital 3a alpha + Delta Eig. = 0.1844676745 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 8 -75.616682522736 -118.19150142 33.368609123 0.187D-03 0.335D-10 + Norm of current diis error: 0.42070E-02 + max. resid. norm for Fia-block= 2.448D-03 for orbital 4a beta + max. resid. fock norm = 2.459D-03 for orbital 4a beta + Delta Eig. = 0.0349815137 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 9 -75.616691789943 -118.19233265 33.369431083 0.880D-04 0.314D-10 + Norm of current diis error: 0.18043E-02 + max. resid. norm for Fia-block= 1.136D-03 for orbital 4a beta + max. resid. fock norm = 1.147D-03 for orbital 4a beta + Delta Eig. = 0.0095234208 eV + + current damping : 0.150 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 10 -75.616693717104 -118.19229588 33.369392387 0.275D-04 0.298D-10 + Norm of current diis error: 0.81370E-03 + max. resid. norm for Fia-block= 5.038D-04 for orbital 4a beta + max. resid. fock norm = 5.119D-04 for orbital 4a beta + mo-orthogonalization: Cholesky decomposition + Delta Eig. = 0.0043947303 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 11 -75.616694139550 -118.19224794 33.369344024 0.187D-01 0.380D-10 + Norm of current diis error: 0.33700E-03 + max. resid. norm for Fia-block= 2.334D-04 for orbital 3a beta + max. resid. fock norm = 2.338D-04 for orbital 3a beta + Delta Eig. = 0.0020487881 eV + + ENERGY CONVERGED ! + + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 12 -75.616694217836 -118.19222803 33.369324033 0.150D-04 0.381D-10 + max. resid. norm for Fia-block= 5.132D-05 for orbital 5a alpha + max. resid. fock norm = 5.219D-05 for orbital 5a alpha + + convergence criteria satisfied after 12 iterations + + + ------------------------------------------ + | total energy = -75.61669421784 | + ------------------------------------------ + : kinetic energy = 75.69300082408 : + : potential energy = -151.30969504192 : + : virial theorem = 2.00100912381 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $uhfmo_beta will be written to file beta + + orbitals $uhfmo_alpha will be written to file alpha + + alpha: + + irrep 1a 2a 3a 4a 5a + eigenvalues H -21.11448 -1.89226 -1.26555 -1.11642 -1.04087 + eV -574.5587 -51.4915 -34.4376 -30.3796 -28.3237 + occupation 1.0000 1.0000 1.0000 1.0000 1.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H -0.14315 -0.04914 0.30921 0.53775 0.67975 + eV -3.8954 -1.3371 8.4142 14.6330 18.4971 + + beta: + + irrep 1a 2a 3a 4a 5a + eigenvalues H -21.06959 -1.73392 -1.23147 -0.98903 -0.30437 + eV -573.3373 -47.1826 -33.5102 -26.9131 -8.2825 + occupation 1.0000 1.0000 1.0000 1.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H -0.12761 -0.04172 0.32123 0.54333 0.74250 + eV -3.4725 -1.1352 8.7411 14.7850 20.2047 + + + _ _ _ + IRREP alpha occ. beta occ. tr(D*D-D) + + + a 5.00000000 4.00000000 -0.25306649 + + ------------------------------------------------- + + sum 5.00000000 4.00000000 -0.25306649 + + 0.75613299 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 10.000000 -9.000000 1.000000 + a-b 1.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 2.476985 -2.727807 -0.250822 + y -0.737399 0.789503 0.052104 + z -1.488622 1.615215 0.126593 + + | dipole moment | = 0.2857 a.u. = 0.7263 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 3.178665 -5.917776 -2.739111 + yy 2.273168 -4.647126 -2.373959 + zz 1.750584 -4.704841 -2.954256 + xy 1.829508 -0.511013 1.318495 + xz 1.059949 0.145282 1.205231 + yz 1.915726 -1.118242 0.797483 + + 1/3 trace= -2.689108 + anisotropy= 3.426245 + + CONSTRUCTING NATURAL ORBITALS ... + + irrep a + tr[ S**1/2 D S**1/2 ] : 8.999999999992 + occupation of NO's : 1.999999679186 + 1.999737156579 + 1.999371592027 + 1.997822475152 + 1.000000000000 + 0.002177524852 + 0.000628407959 + 0.000262843423 + 0.000000320814 + 0.000000000000 + 0.000000000000 + 0.000000000000 + 0.000000000000 + 0.000000000000 + 0.000000000000 + 0.000000000000 + 0.000000000000 + 0.000000000000 + 0.000000000000 + 0.000000000000 + 0.000000000000 + 0.000000000000 + -0.000000000000 + -0.000000000000 + Sum(occupation of NO's) : 8.999999999992 + + 0.756132988513563 + + irrep 1a 2a 3a 4a 5a + occupation 2.0000 1.9997 1.9994 1.9978 1.0000 + + irrep 6a 7a 8a 9a 10a + occupation 0.0022 0.0006 0.0003 + + + orbitals $natural orbitals will be written to file natural + + ============================================================================== + + + dscf profiling + -------------------------------------------------------------------- + module cpu total (s) % wall total (s) % + + dscf.total 0.8 99.99 0.8 100.00 + dscf.prepare 0.0 1.61 0.0 1.61 + prepare.oneint 0.0 0.11 0.0 0.12 + prepare.moinput 0.0 0.14 0.0 0.12 + prepare.orthmos 0.0 0.05 0.0 0.12 + dscf.scf 0.8 96.61 0.8 96.65 + scf.pre 0.0 0.14 0.0 0.12 + scf.makedmat 0.0 0.41 0.0 3.10 + scf.shlupf 0.7 87.70 0.7 84.99 + dscf.shloop 0.1 9.07 0.1 8.93 + scf.symcar 0.0 0.04 0.0 0.00 + scf.makefock 0.0 0.67 0.0 0.87 + scf.newerg 0.0 0.02 0.0 0.00 + scf.newcnv 0.0 0.26 0.0 0.12 + scf.fdiag 0.0 0.66 0.0 0.74 + diag_tritrn 0.0 0.07 0.0 0.12 + diag_rdiag 0.0 0.39 0.0 0.37 + scf.modump 0.0 5.28 0.0 5.46 + ortho_all 0.0 0.05 0.0 0.12 + scf.post 0.0 0.93 0.0 0.87 + dscf.postscf 0.0 1.74 0.0 1.74 + + + + ------------------------------------------------------------------------ + total cpu-time : 0.78 seconds + total wall-time : 0.83 seconds + ------------------------------------------------------------------------ + + **** dscf : all done **** + + + 2025-12-08 12:56:41.633 + diff --git a/tests/data/turbomole/ccpvdz.out b/tests/data/turbomole/ccpvdz.out new file mode 100644 index 00000000..c31bf4eb --- /dev/null +++ b/tests/data/turbomole/ccpvdz.out @@ -0,0 +1,361 @@ +Found environment variable SKIP_PARASTAT + -> do NOT perform a parallel statistics run for the task + distribution, use automatic task generation instead +STARTING dscf ON 2 PROCESSORS! +RUNNING PROGRAM /software/turbomole/7.1.1/bin/em64t-unknown-linux-gnu_mpi/dscf_mpi. +PLEASE WAIT UNTIL dscf HAS FINISHED. + operating system is UNIX ! + hostname is lcmdlc3.epfl.ch + this is node-proc. number 1 running on node lcmdlc3.epfl.ch + the total number of node-proc. spawned is 2 + parallel platform: MPP, or cluster with fast interconnect + + dscf (lcmdlc3.epfl.ch) : TURBOMOLE V7.1 ( 20888 ) 24 Nov 2016 at 15:04:29 + Copyright (C) 2016 TURBOMOLE GmbH, Karlsruhe + + + 2025-12-07 23:10:09.040 + + + SCF run will be profiled ! + + + + d s c f - program + + idea & directorship : reinhart ahlrichs + program development : marco haeser + michael baer + dft version : oliver treutler + parallelized version : malte v. arnim, gina corongiu, GMD + + + quantum chemistry group + universitaet karlsruhe + germany + + + + + References + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.35385500 -0.10534278 -0.21266033 o 8.000 0 + -1.20511804 -0.99108199 -0.72016140 h 1.000 0 + 0.85126304 1.09642477 0.93282173 h 1.000 0 + + center of nuclear mass : 0.29445975 -0.08766079 -0.17696488 + center of nuclear charge: 0.24769850 -0.07373995 -0.14886223 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 34 14 cc-pVDZ [3s2p1d|17s4p1d] + h 2 7 5 cc-pVDZ [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 3 48 24 + --------------------------------------------------------------------------- + + total number of primitive shells : 27 + total number of contracted shells : 12 + total number of cartesian basis functions : 25 + total number of SCF-basis functions : 24 + + + integral neglect threshold : 0.13E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + mo occupation : + irrep mo's occupied + a 24 5 + + number of basis functions : 24 + number of occupied orbitals : 5 + + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + nuclear repulsion energy : 9.20620977629 + ------------------------ + + + ----------------- + -S integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.133678E-10 + + ----------------- + -T+V integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.133678E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + mo provided and orthogonalized by Cholesky decomposition + + DSCF restart information will be dumped onto file mos + + + STARTING INTEGRAL EVALUATION FOR 1st SCF ITERATION + time elapsed for pre-SCF steps : cpu 0.102 sec + wall 1765149009.072 sec + + + current damping : 0.300 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -75.822200018390 -124.28847852 39.260068721 0.000D+00 0.133D-09 + max. resid. norm for Fia-block= 2.976D-01 for orbital 1a + max. resid. fock norm = 1.479D+00 for orbital 10a + Delta Eig. = 49.9158207071 eV + + current damping : 0.250 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -75.975580920540 -123.08107522 37.899284528 0.464D+00 0.882D-10 + Norm of current diis error: 0.40193 + max. resid. norm for Fia-block= 9.642D-02 for orbital 1a + max. resid. fock norm = 9.687D-02 for orbital 1a + Delta Eig. = 9.9804880212 eV + + current damping : 0.200 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -75.995614857587 -123.39065047 38.188825837 0.139D+00 0.686D-10 + Norm of current diis error: 0.13924 + max. resid. norm for Fia-block= 3.366D-02 for orbital 4a + max. resid. fock norm = 3.613D-02 for orbital 8a + Delta Eig. = 3.0718695779 eV + + current damping : 0.250 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -75.999419775271 -123.24934240 38.043712853 0.447D-01 0.605D-10 + Norm of current diis error: 0.48141E-01 + max. resid. norm for Fia-block= 1.285D-02 for orbital 4a + max. resid. fock norm = 1.297D-02 for orbital 4a + Delta Eig. = 0.3622091635 eV + + current damping : 0.300 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -75.999963334052 -123.27542271 38.069249602 0.956D-02 0.555D-10 + Norm of current diis error: 0.18776E-01 + max. resid. norm for Fia-block= 7.311D-03 for orbital 4a + max. resid. fock norm = 7.368D-03 for orbital 4a + mo-orthogonalization: Cholesky decomposition + Delta Eig. = 0.1011873094 eV + + current damping : 0.350 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -76.000073051474 -123.27155754 38.065274711 0.170D-02 0.509D-10 + Norm of current diis error: 0.77062E-02 + max. resid. norm for Fia-block= 3.429D-03 for orbital 4a + max. resid. fock norm = 3.471D-03 for orbital 4a + Delta Eig. = 0.0246085997 eV + + current damping : 0.400 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 7 -76.000093711932 -123.27183163 38.065528142 0.205D-03 0.472D-10 + Norm of current diis error: 0.30135E-02 + max. resid. norm for Fia-block= 1.505D-03 for orbital 4a + max. resid. fock norm = 1.524D-03 for orbital 4a + Delta Eig. = 0.0064078271 eV + + current damping : 0.450 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 8 -76.000097217051 -123.27129610 38.064989104 0.351D-04 0.442D-10 + Norm of current diis error: 0.12115E-02 + max. resid. norm for Fia-block= 6.401D-04 for orbital 4a + max. resid. fock norm = 6.509D-04 for orbital 4a + Delta Eig. = 0.0043790030 eV + + current damping : 0.300 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 9 -76.000097817140 -123.27127616 38.064968563 0.773D-05 0.419D-10 + Norm of current diis error: 0.48553E-03 + max. resid. norm for Fia-block= 2.692D-04 for orbital 4a + max. resid. fock norm = 2.738D-04 for orbital 4a + Delta Eig. = 0.0011892078 eV + + current damping : 0.150 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 10 -76.000097925424 -123.27110269 38.064794990 0.237D-05 0.398D-10 + Norm of current diis error: 0.16305E-03 + max. resid. norm for Fia-block= 9.019D-05 for orbital 4a + max. resid. fock norm = 9.227D-05 for orbital 4a + mo-orthogonalization: Cholesky decomposition + Delta Eig. = 0.0008563898 eV + + ENERGY CONVERGED ! + + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 11 -76.000097938627 -123.27109636 38.064788641 0.104D-05 0.380D-10 + max. resid. norm for Fia-block= 1.200D-05 for orbital 4a + max. resid. fock norm = 1.228D-05 for orbital 4a + + convergence criteria satisfied after 11 iterations + + + ------------------------------------------ + | total energy = -76.00009793863 | + ------------------------------------------ + : kinetic energy = 75.96667012800 : + : potential energy = -151.96676806663 : + : virial theorem = 1.99956016095 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -20.52536 -1.31448 -0.74954 -0.50258 -0.47881 + eV -558.5278 -35.7691 -20.3961 -13.6759 -13.0292 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 0.18563 0.25383 0.70005 0.94868 1.18180 + eV 5.0513 6.9070 19.0494 25.8152 32.1586 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 10.000000 -10.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 2.476985 -2.928366 -0.451381 + y -0.737399 0.872482 0.135083 + z -1.488622 1.760650 0.272028 + + | dipole moment | = 0.5441 a.u. = 1.3828 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 3.178665 -7.270982 -4.092317 + yy 2.273168 -6.284320 -4.011153 + zz 1.750584 -6.226309 -4.475725 + xy 1.829508 -0.611266 1.218243 + xz 1.059949 -0.083006 0.976943 + yz 1.915726 -0.935319 0.980407 + + 1/3 trace= -4.193065 + anisotropy= 3.222405 + + ============================================================================== + + + dscf profiling + -------------------------------------------------------------------- + module cpu total (s) % wall total (s) % + + dscf.total 0.5 99.99 0.7 100.00 + dscf.prepare 0.0 2.24 0.0 1.88 + prepare.oneint 0.0 0.15 0.0 0.00 + prepare.moinput 0.0 0.11 0.0 0.14 + prepare.orthmos 0.0 0.05 0.0 0.00 + dscf.scf 0.5 97.08 0.7 94.80 + scf.pre 0.0 0.25 0.0 0.14 + scf.makedmat 0.0 0.32 0.0 3.90 + scf.shlupf 0.5 91.32 0.5 72.25 + dscf.shloop 0.1 11.48 0.1 10.12 + scf.symcar 0.0 0.03 0.0 0.00 + scf.makefock 0.0 0.66 0.1 14.45 + scf.newerg 0.0 0.03 0.0 0.00 + scf.newcnv 0.0 0.23 0.0 0.58 + scf.fdiag 0.0 0.39 0.0 0.14 + diag_tritrn 0.0 0.05 0.0 0.00 + diag_rdiag 0.0 0.21 0.0 0.14 + scf.modump 0.0 2.67 0.0 2.46 + ortho_all 0.0 0.03 0.0 0.00 + scf.post 0.0 0.66 0.0 0.58 + dscf.postscf 0.0 0.63 0.0 3.32 + + + + ------------------------------------------------------------------------ + total cpu-time : 0.55 seconds + total wall-time : 0.72 seconds + ------------------------------------------------------------------------ + + **** dscf : all done **** + + + 2025-12-07 23:10:09.740 + diff --git a/tests/data/turbomole/ccpvqz.out b/tests/data/turbomole/ccpvqz.out new file mode 100644 index 00000000..557fe7df --- /dev/null +++ b/tests/data/turbomole/ccpvqz.out @@ -0,0 +1,361 @@ +Found environment variable SKIP_PARASTAT + -> do NOT perform a parallel statistics run for the task + distribution, use automatic task generation instead +STARTING dscf ON 2 PROCESSORS! +RUNNING PROGRAM /software/turbomole/7.1.1/bin/em64t-unknown-linux-gnu_mpi/dscf_mpi. +PLEASE WAIT UNTIL dscf HAS FINISHED. + operating system is UNIX ! + hostname is lcmdlc3.epfl.ch + this is node-proc. number 1 running on node lcmdlc3.epfl.ch + the total number of node-proc. spawned is 2 + parallel platform: MPP, or cluster with fast interconnect + + dscf (lcmdlc3.epfl.ch) : TURBOMOLE V7.1 ( 20888 ) 24 Nov 2016 at 15:04:29 + Copyright (C) 2016 TURBOMOLE GmbH, Karlsruhe + + + 2025-12-07 23:09:43.539 + + + SCF run will be profiled ! + + + + d s c f - program + + idea & directorship : reinhart ahlrichs + program development : marco haeser + michael baer + dft version : oliver treutler + parallelized version : malte v. arnim, gina corongiu, GMD + + + quantum chemistry group + universitaet karlsruhe + germany + + + + + References + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.35385500 -0.10534278 -0.21266033 o 8.000 0 + -1.20511804 -0.99108199 -0.72016140 h 1.000 0 + 0.85126304 1.09642477 0.93282173 h 1.000 0 + + center of nuclear mass : 0.29445975 -0.08766079 -0.17696488 + center of nuclear charge: 0.24769850 -0.07373995 -0.14886223 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 77 55 cc-pVQZ [5s4p3d2f1g|21s6p3d2f1g] + h 2 32 30 cc-pVQZ [4s3p2d1f|6s3p2d1f] + --------------------------------------------------------------------------- + total: 3 141 115 + --------------------------------------------------------------------------- + + total number of primitive shells : 45 + total number of contracted shells : 35 + total number of cartesian basis functions : 140 + total number of SCF-basis functions : 115 + + + integral neglect threshold : 0.24E-10 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + mo occupation : + irrep mo's occupied + a 115 5 + + number of basis functions : 115 + number of occupied orbitals : 5 + + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + nuclear repulsion energy : 9.20620977629 + ------------------------ + + + ----------------- + -S integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.238712E-11 + + ----------------- + -T+V integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.238712E-11 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + mo provided and orthogonalized by Cholesky decomposition + + DSCF restart information will be dumped onto file mos + + + STARTING INTEGRAL EVALUATION FOR 1st SCF ITERATION + time elapsed for pre-SCF steps : cpu 0.298 sec + wall 1765148983.623 sec + + + current damping : 0.300 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -75.840400508609 -124.33036353 39.283753249 0.000D+00 0.238D-10 + max. resid. norm for Fia-block= 3.323D-01 for orbital 1a + max. resid. fock norm = 1.476D+01 for orbital 110a + Delta Eig. = 894.1037721567 eV + + current damping : 0.250 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -76.014335505337 -123.07269078 37.852145501 0.568D+00 0.163D-10 + Norm of current diis error: 0.91793 + max. resid. norm for Fia-block= 9.969D-02 for orbital 1a + max. resid. fock norm = 1.587D-01 for orbital 92a + Delta Eig. = 207.0682574190 eV + + current damping : 0.200 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -76.035645559763 -123.34475629 38.102900952 0.133D+00 0.124D-10 + Norm of current diis error: 0.32153 + max. resid. norm for Fia-block= 3.418D-02 for orbital 4a + max. resid. fock norm = 3.426D-02 for orbital 4a + Delta Eig. = 45.2941063576 eV + + current damping : 0.250 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -76.039960773382 -123.15570314 37.909532594 0.373D-01 0.108D-10 + Norm of current diis error: 0.11331 + max. resid. norm for Fia-block= 1.573D-02 for orbital 3a + max. resid. fock norm = 1.576D-02 for orbital 3a + Delta Eig. = 6.5907974047 eV + + current damping : 0.300 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -76.040632941683 -123.19324777 37.946405049 0.104D-01 0.101D-10 + Norm of current diis error: 0.44766E-01 + max. resid. norm for Fia-block= 7.386D-03 for orbital 4a + max. resid. fock norm = 7.426D-03 for orbital 4a + mo-orthogonalization: Cholesky decomposition + Delta Eig. = 1.3700452874 eV + + current damping : 0.350 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -76.040771214761 -123.18478505 37.937804062 0.236D-02 0.938D-11 + Norm of current diis error: 0.17990E-01 + max. resid. norm for Fia-block= 3.277D-03 for orbital 4a + max. resid. fock norm = 3.307D-03 for orbital 4a + Delta Eig. = 0.2696069939 eV + + current damping : 0.400 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 7 -76.040794259945 -123.18553376 37.938529719 0.343D-03 0.876D-11 + Norm of current diis error: 0.65864E-02 + max. resid. norm for Fia-block= 1.387D-03 for orbital 4a + max. resid. fock norm = 1.400D-03 for orbital 4a + Delta Eig. = 0.0698448024 eV + + current damping : 0.450 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 8 -76.040797617873 -123.18507334 37.938065947 0.688D-04 0.824D-11 + Norm of current diis error: 0.25879E-02 + max. resid. norm for Fia-block= 5.870D-04 for orbital 4a + max. resid. fock norm = 5.947D-04 for orbital 4a + Delta Eig. = 0.0168839720 eV + + current damping : 0.500 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 9 -76.040798167799 -123.18511520 37.938107261 0.106D-04 0.775D-11 + Norm of current diis error: 0.10726E-02 + max. resid. norm for Fia-block= 2.630D-04 for orbital 4a + max. resid. fock norm = 2.666D-04 for orbital 4a + Delta Eig. = 0.0059755819 eV + + current damping : 0.550 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 10 -76.040798268489 -123.18499160 37.937983556 0.262D-05 0.731D-11 + Norm of current diis error: 0.48895E-03 + max. resid. norm for Fia-block= 1.236D-04 for orbital 4a + max. resid. fock norm = 1.259D-04 for orbital 4a + mo-orthogonalization: Cholesky decomposition + Delta Eig. = 0.0014379091 eV + + ENERGY CONVERGED ! + + + current damping : 0.600 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 11 -76.040798290446 -123.18499765 37.937989584 0.653D-06 0.692D-11 + max. resid. norm for Fia-block= 3.392D-05 for orbital 4a + max. resid. fock norm = 3.463D-05 for orbital 4a + + convergence criteria satisfied after 11 iterations + + + ------------------------------------------ + | total energy = -76.04079829045 | + ------------------------------------------ + : kinetic energy = 75.96991721378 : + : potential energy = -152.01071550422 : + : virial theorem = 1.99906785465 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -20.53922 -1.33084 -0.76690 -0.52106 -0.49649 + eV -558.9052 -36.2143 -20.8687 -14.1788 -13.5102 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 0.11833 0.16314 0.40667 0.49981 0.52240 + eV 3.2201 4.4394 11.0660 13.6005 14.2152 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 10.000000 -10.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 2.476985 -2.911758 -0.434773 + y -0.737399 0.865301 0.127902 + z -1.488622 1.748275 0.259653 + + | dipole moment | = 0.5223 a.u. = 1.3276 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 3.178665 -7.453558 -4.274893 + yy 2.273168 -6.482204 -4.209037 + zz 1.750584 -6.449777 -4.699193 + xy 1.829508 -0.528241 1.301267 + xz 1.059949 -0.027858 1.032091 + yz 1.915726 -0.847489 1.068237 + + 1/3 trace= -4.394374 + anisotropy= 3.451264 + + ============================================================================== + + + dscf profiling + -------------------------------------------------------------------- + module cpu total (s) % wall total (s) % + + dscf.total 11.7 100.00 5.6 100.00 + dscf.prepare 0.0 0.42 0.0 0.71 + prepare.oneint 0.0 0.04 0.0 0.09 + prepare.moinput 0.0 0.01 0.0 0.02 + prepare.orthmos 0.0 0.10 0.0 0.07 + dscf.scf 11.7 99.21 5.6 99.09 + scf.pre 0.0 0.05 0.0 0.04 + scf.makedmat 0.7 5.80 0.2 3.99 + scf.shlupf 9.8 83.38 4.9 87.94 + dscf.shloop 8.6 73.33 4.6 81.23 + scf.symcar 0.0 0.01 0.0 0.05 + scf.makefock 0.0 0.08 0.1 1.83 + scf.newerg 0.0 0.00 0.0 0.02 + scf.newcnv 0.0 0.20 0.0 0.09 + scf.fdiag 0.2 1.70 0.1 0.93 + diag_tritrn 0.0 0.09 0.0 0.07 + diag_rdiag 0.2 1.55 0.0 0.84 + scf.modump 0.8 6.93 0.2 3.63 + ortho_all 0.0 0.11 0.0 0.05 + scf.post 0.1 0.84 0.0 0.48 + dscf.postscf 0.0 0.36 0.0 0.20 + + + + ------------------------------------------------------------------------ + total cpu-time : 11.79 seconds + total wall-time : 5.65 seconds + ------------------------------------------------------------------------ + + **** dscf : all done **** + + + 2025-12-07 23:09:49.169 + diff --git a/tests/data/turbomole/ccpvtz.out b/tests/data/turbomole/ccpvtz.out new file mode 100644 index 00000000..16fe0839 --- /dev/null +++ b/tests/data/turbomole/ccpvtz.out @@ -0,0 +1,361 @@ +Found environment variable SKIP_PARASTAT + -> do NOT perform a parallel statistics run for the task + distribution, use automatic task generation instead +STARTING dscf ON 2 PROCESSORS! +RUNNING PROGRAM /software/turbomole/7.1.1/bin/em64t-unknown-linux-gnu_mpi/dscf_mpi. +PLEASE WAIT UNTIL dscf HAS FINISHED. + operating system is UNIX ! + hostname is lcmdlc3.epfl.ch + this is node-proc. number 1 running on node lcmdlc3.epfl.ch + the total number of node-proc. spawned is 2 + parallel platform: MPP, or cluster with fast interconnect + + dscf (lcmdlc3.epfl.ch) : TURBOMOLE V7.1 ( 20888 ) 24 Nov 2016 at 15:04:29 + Copyright (C) 2016 TURBOMOLE GmbH, Karlsruhe + + + 2025-12-07 23:10:01.517 + + + SCF run will be profiled ! + + + + d s c f - program + + idea & directorship : reinhart ahlrichs + program development : marco haeser + michael baer + dft version : oliver treutler + parallelized version : malte v. arnim, gina corongiu, GMD + + + quantum chemistry group + universitaet karlsruhe + germany + + + + + References + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.35385500 -0.10534278 -0.21266033 o 8.000 0 + -1.20511804 -0.99108199 -0.72016140 h 1.000 0 + 0.85126304 1.09642477 0.93282173 h 1.000 0 + + center of nuclear mass : 0.29445975 -0.08766079 -0.17696488 + center of nuclear charge: 0.24769850 -0.07373995 -0.14886223 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 50 30 cc-pVTZ [4s3p2d1f|18s5p2d1f] + h 2 16 14 cc-pVTZ [3s2p1d|5s2p1d] + --------------------------------------------------------------------------- + total: 3 82 58 + --------------------------------------------------------------------------- + + total number of primitive shells : 34 + total number of contracted shells : 22 + total number of cartesian basis functions : 65 + total number of SCF-basis functions : 58 + + + integral neglect threshold : 0.51E-10 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + mo occupation : + irrep mo's occupied + a 58 5 + + number of basis functions : 58 + number of occupied orbitals : 5 + + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + nuclear repulsion energy : 9.20620977629 + ------------------------ + + + ----------------- + -S integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.514148E-11 + + ----------------- + -T+V integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.514148E-11 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + mo provided and orthogonalized by Cholesky decomposition + + DSCF restart information will be dumped onto file mos + + + STARTING INTEGRAL EVALUATION FOR 1st SCF ITERATION + time elapsed for pre-SCF steps : cpu 0.326 sec + wall 1765149001.604 sec + + + current damping : 0.300 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -75.838000527301 -124.32369796 39.279487658 0.000D+00 0.513D-10 + max. resid. norm for Fia-block= 3.254D-01 for orbital 1a + max. resid. fock norm = 4.624D+00 for orbital 56a + Delta Eig. = 235.2169227072 eV + + current damping : 0.250 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -76.007841877917 -123.05937030 37.845318646 0.245D+00 0.337D-10 + Norm of current diis error: 0.66123 + max. resid. norm for Fia-block= 9.758D-02 for orbital 1a + max. resid. fock norm = 1.261D-01 for orbital 39a + Delta Eig. = 52.9279934019 eV + + current damping : 0.200 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -76.027956373563 -123.36306624 38.128900085 0.101D+00 0.272D-10 + Norm of current diis error: 0.23388 + max. resid. norm for Fia-block= 3.371D-02 for orbital 4a + max. resid. fock norm = 3.380D-02 for orbital 4a + Delta Eig. = 12.3124513606 eV + + current damping : 0.250 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -76.031936840015 -123.19284921 37.954702596 0.392D-01 0.234D-10 + Norm of current diis error: 0.82472E-01 + max. resid. norm for Fia-block= 1.458D-02 for orbital 3a + max. resid. fock norm = 1.461D-02 for orbital 3a + Delta Eig. = 1.6548638069 eV + + current damping : 0.300 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -76.032541170021 -123.22669818 37.987947237 0.895D-02 0.213D-10 + Norm of current diis error: 0.32128E-01 + max. resid. norm for Fia-block= 7.242D-03 for orbital 4a + max. resid. fock norm = 7.288D-03 for orbital 4a + mo-orthogonalization: Cholesky decomposition + Delta Eig. = 0.3637169246 eV + + current damping : 0.350 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -76.032663765756 -123.22162983 37.982756291 0.157D-02 0.195D-10 + Norm of current diis error: 0.12976E-01 + max. resid. norm for Fia-block= 3.308D-03 for orbital 4a + max. resid. fock norm = 3.342D-03 for orbital 4a + Delta Eig. = 0.0640589910 eV + + current damping : 0.400 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 7 -76.032685097503 -123.22240079 37.983505919 0.262D-03 0.181D-10 + Norm of current diis error: 0.48695E-02 + max. resid. norm for Fia-block= 1.423D-03 for orbital 4a + max. resid. fock norm = 1.438D-03 for orbital 4a + Delta Eig. = 0.0160721530 eV + + current damping : 0.450 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 8 -76.032688416509 -123.22202267 37.983124476 0.366D-04 0.170D-10 + Norm of current diis error: 0.19460E-02 + max. resid. norm for Fia-block= 6.096D-04 for orbital 4a + max. resid. fock norm = 6.185D-04 for orbital 4a + Delta Eig. = 0.0044674912 eV + + current damping : 0.500 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 9 -76.032688983350 -123.22208058 37.983181816 0.934D-05 0.161D-10 + Norm of current diis error: 0.80164E-03 + max. resid. norm for Fia-block= 2.686D-04 for orbital 4a + max. resid. fock norm = 2.726D-04 for orbital 4a + Delta Eig. = 0.0011895754 eV + + current damping : 0.550 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 10 -76.032689085820 -123.22194985 37.983050989 0.232D-05 0.153D-10 + Norm of current diis error: 0.35900E-03 + max. resid. norm for Fia-block= 1.232D-04 for orbital 4a + max. resid. fock norm = 1.257D-04 for orbital 4a + mo-orthogonalization: Cholesky decomposition + Delta Eig. = 0.0006941601 eV + + ENERGY CONVERGED ! + + + current damping : 0.400 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 11 -76.032689107238 -123.22194860 37.983049721 0.584D-06 0.147D-10 + max. resid. norm for Fia-block= 3.189D-05 for orbital 4a + max. resid. fock norm = 3.260D-05 for orbital 4a + + convergence criteria satisfied after 11 iterations + + + ------------------------------------------ + | total energy = -76.03268910724 | + ------------------------------------------ + : kinetic energy = 75.96980379117 : + : potential energy = -152.00249289841 : + : virial theorem = 1.99917291738 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -20.53276 -1.32590 -0.76135 -0.51608 -0.49184 + eV -558.7292 -36.0799 -20.7175 -14.0434 -13.3837 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 0.14308 0.19728 0.48852 0.63035 0.73458 + eV 3.8933 5.3683 13.2934 17.1529 19.9891 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 10.000000 -10.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 2.476985 -2.916932 -0.439947 + y -0.737399 0.868200 0.130801 + z -1.488622 1.752839 0.264216 + + | dipole moment | = 0.5296 a.u. = 1.3461 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 3.178665 -7.385773 -4.207108 + yy 2.273168 -6.410367 -4.137199 + zz 1.750584 -6.372154 -4.621570 + xy 1.829508 -0.548425 1.281083 + xz 1.059949 -0.040659 1.019290 + yz 1.915726 -0.870785 1.044941 + + 1/3 trace= -4.321959 + anisotropy= 3.394367 + + ============================================================================== + + + dscf profiling + -------------------------------------------------------------------- + module cpu total (s) % wall total (s) % + + dscf.total 4.6 100.00 1.2 100.00 + dscf.prepare 0.0 0.44 0.0 1.48 + prepare.oneint 0.0 0.04 0.0 0.16 + prepare.moinput 0.0 0.02 0.0 0.08 + prepare.orthmos 0.0 0.07 0.0 0.16 + dscf.scf 4.5 98.59 1.2 97.44 + scf.pre 0.0 0.13 0.0 0.08 + scf.makedmat 0.5 11.51 0.2 14.26 + scf.shlupf 3.4 74.54 0.9 70.07 + dscf.shloop 1.8 40.45 0.5 37.84 + scf.symcar 0.0 0.04 0.0 0.16 + scf.makefock 0.2 4.77 0.1 5.61 + scf.newerg 0.0 0.02 0.0 0.00 + scf.newcnv 0.0 0.24 0.0 0.16 + scf.fdiag 0.0 0.89 0.0 0.91 + diag_tritrn 0.0 0.08 0.0 0.08 + diag_rdiag 0.0 0.72 0.0 0.74 + scf.modump 0.2 5.21 0.1 4.78 + ortho_all 0.0 0.07 0.0 0.16 + scf.post 0.0 0.80 0.0 0.74 + dscf.postscf 0.0 0.96 0.0 1.07 + + + + ------------------------------------------------------------------------ + total cpu-time : 4.59 seconds + total wall-time : 1.24 seconds + ------------------------------------------------------------------------ + + **** dscf : all done **** + + + 2025-12-07 23:10:02.740 + diff --git a/tests/data/turbomole/mos-ccpvdz b/tests/data/turbomole/mos-ccpvdz new file mode 100644 index 00000000..eb5af436 --- /dev/null +++ b/tests/data/turbomole/mos-ccpvdz @@ -0,0 +1,172 @@ +$scfmo scfconv=7 format(4d20.14) +# SCF total energy is -76.0000979386 a.u. +# + 1 a eigenvalue=-.20525357796785D+02 nsaos=24 +0.10009592721270D+010.13956708411908D-02-.26601369861380D-02-.89698068048806D-03 +0.50227185780222D-030.79078990314247D-030.35608166905973D-03-.55605280232632D-04 +-.16006712991743D-03-.10515526241640D-040.16737474750800D-030.22481710015657D-03 +0.19876748406159D-03-.51048977253257D-04-.21754284654997D-030.46403338763269D-03 +-.56599284780983D-03-.27226463859500D-03-.13148899143204D-03-.54327217374380D-03 +0.49812540515187D-030.18571827841924D-030.58236048044771D-030.57070872713834D-03 + 2 a eigenvalue=-.13144793888787D+01 nsaos=24 +-.12858680658331D-010.43980563995443D+000.40344386081735D+00-.28555603160964D-01 +0.25195032293991D-010.35024975732848D-01-.36212600385014D-02-.47368284379583D-02 +-.40459536743942D-02-.62510770945166D-030.32659750368153D-020.54534740484040D-02 +0.45547594461669D-02-.30271091246807D-030.15740838465493D+000.95225032069057D-02 +0.26303193292066D-010.20114273031482D-010.14094793843862D-010.19895918607836D+00 +0.11503551514326D-01-.17075283466815D-01-.28639460997583D-01-.25823436685773D-01 + 3 a eigenvalue=-.74953684835685D+00 nsaos=24 +-.27920870295387D-03-.15310678670048D-01-.42836939839796D-010.27572147738118D+00 +0.30348269176004D+000.24687390543485D+000.95574700239420D-010.10490173293557D+00 +0.85258413479034D-010.82365332315858D-02-.63763521583831D-030.96925920577287D-02 +-.46250994316982D-02-.11551642066565D-01-.34070131442437D+00-.81335939070167D-01 +-.41636156230756D-01-.17702589667303D-01-.71837454446160D-020.35486351400076D+00 +0.71079679596126D-01-.60252487904482D-02-.30753554833387D-01-.31206442745919D-01 + 4 a eigenvalue=-.50257661546938D+00 nsaos=24 +0.64089711308999D-03-.99872884541373D-01-.23234753045680D+00-.45974595447458D+00 +0.17707060422255D+000.31931953946529D+00-.35445193211046D+000.13640658047776D+00 +0.24606901764998D+00-.11792366575443D-02-.81815874466494D-020.80526557881425D-02 +-.26042833561426D-020.61319230397624D-020.14590597440688D+000.42063315297530D-01 +-.27499337710112D-020.18801437548107D-010.20895297786422D-010.13106082516654D+00 +0.24668568746389D-01-.28420746142359D-01-.49759773974263D-020.27021257794181D-02 + 5 a eigenvalue=-.47880888722459D+00 nsaos=24 +-.30193595876520D-15-.51778943741097D-150.15992164285594D-140.11832678135799D+00 +-.44832030585343D+000.41896780479536D+000.95193805956078D-01-.36067334640382D+00 +0.33705928154058D+000.89282226668742D-02-.50451179936552D-02-.24144395456966D-02 +0.78322978207101D-020.14826648655557D-020.13853013579109D-140.57558366854040D-15 +0.55403867856559D-02-.20991595222865D-010.19617230035865D-010.20237704040072D-15 +-.41264286266788D-140.59842189180944D-02-.22673200647087D-010.21188737112212D-01 + 6 a eigenvalue=0.18562878183630D+00 nsaos=24 +0.53812270291715D-01-.92547454052815D-01-.10653979539685D+010.13102394161156D+00 +-.16975203718303D-01-.55168844837459D-010.22662868700178D+00-.17809108819397D-01 +-.83062296937576D-010.19138533350956D-02-.25663759388038D-02-.77029886434364D-02 +-.58117746134143D-02-.21001569463301D-020.11804144996357D+000.95086180833789D+00 +0.21776415686361D-010.84602587466022D-020.29027829758647D-020.10629094626310D+00 +0.70947788993859D+00-.88165564207665D-03-.16426905179491D-01-.17328757954201D-01 + 7 a eigenvalue=0.25382530641543D+00 nsaos=24 +-.68215813224780D-020.82665529665496D-020.17068585999766D+000.15121217674409D+00 +0.16475290015338D+000.13358931108818D+000.41460393338703D+000.44582833364922D+00 +0.35996834171389D+000.78246118005176D-020.16365225271565D-020.12637830755233D-01 +-.17269796028503D-02-.11846190375903D-010.15150713325108D-010.12242489706631D+01 +0.22144038145739D-010.10046869665486D-010.44967248072105D-02-.10833377685056D-01 +-.14665202964699D+010.86912991503929D-020.27063992678183D-010.26505435247554D-01 + 8 a eigenvalue=0.70004632128859D+00 nsaos=24 +-.13754262345473D-01-.15390725213294D+00-.12683980755131D-010.13376033228462D+00 +-.49218585520123D-02-.43043877160988D-010.97921052793474D-01-.66621162281963D-01 +-.98943886332856D-01-.20136814871475D-010.52411274822373D-010.64624639857468D-01 +0.74921325519820D-010.90601621901673D-020.10036299175097D+01-.68801881630836D+00 +-.11686261481877D+00-.12354653778169D+00-.99197227226409D-010.77212810921591D+00 +-.39202394186508D+000.13186023315013D+000.10134193158573D+000.71201291471771D-01 + 9 a eigenvalue=0.94868491869603D+00 nsaos=24 +-.11167406693229D-010.50117585766239D-020.52861363705848D-010.26339344431261D+00 +0.26740167756588D+000.21174682722716D+000.27016100963236D-010.93514984424250D-01 +0.92436549309689D-01-.47731498795597D-01-.50480810325059D-02-.65947532192462D-01 +0.17474084418686D-010.70549133841524D-010.70549352569770D+00-.63820929752699D+00 +-.27106408778974D+00-.14789578763462D-010.60729421888751D-01-.93594338422993D+00 +0.72141836806523D+000.42143617500530D-01-.21179943759762D+00-.23854030336719D+00 + 10 a eigenvalue=0.11817976417089D+01 nsaos=24 +-.31747645510918D-01-.24255506706451D-010.66626615045484D+000.60775644627345D+00 +-.33950125711175D+00-.53493172744508D+00-.61637801740780D+000.57078181428058D+00 +0.78485053192601D+00-.34401312235759D-020.16745513660826D-010.24727082568554D-01 +0.22592227785975D-01-.13824166518667D-02-.14216353637150D+00-.74546174756699D-02 +-.17114690068146D+00-.56634212162280D-020.42275886028626D-01-.36494052086539D+00 +-.32591336625422D+000.10384471949460D+000.19394635944144D+000.17820576882177D+00 + 11 a eigenvalue=0.12096035460907D+01 nsaos=24 +0.12169837411764D-14-.12874704876252D-15-.23793011152848D-130.18268513787411D+00 +-.69216331203025D+000.64684588142659D+00-.19448463735776D+000.73686963427407D+00 +-.68862518396178D+000.61409284288652D-020.22061097121799D-02-.16253885035097D-03 +-.26361517363512D-030.42259871949948D-020.60650042132561D-130.52209231460205D-13 +-.12134997256673D-010.45977466970844D-01-.42967222664913D-01-.40748461103740D-13 +-.38653858105618D-130.13052100315487D-01-.49452216466140D-010.46214472787809D-01 + 12 a eigenvalue=0.12458636749438D+01 nsaos=24 +0.10595707757537D-010.83077355645970D-02-.40403747331570D-01-.48141015732364D+00 +-.25983412035663D+00-.14207582825945D+000.12468673866980D+010.10342519027975D+01 +0.75456472102413D+00-.93062477677657D-02-.16429908945784D-02-.97428753848055D-02 +0.38498307954314D-020.14246351189481D-010.61851005877840D+000.62890151638523D+00 +0.16206261668268D+000.31223229410967D+000.28833654614837D+00-.55847123972714D+00 +-.60443951006212D+000.34229209608184D+000.16435587987739D+000.79198821346164D-01 + 13 a eigenvalue=0.14082458002933D+01 nsaos=24 +0.26358560423759D-140.57769333158118D-14-.11761189395698D-13-.21758691498236D-01 +0.82440028499902D-01-.77042501347611D-010.18646871513405D-01-.70649865095177D-01 +0.66024265467258D-010.66936608407132D-010.63271101974790D-010.85809314303497D-02 +-.41921944559343D-010.68219422142474D-010.93536764015600D-140.14436525178052D-13 +-.12984384968306D+000.49195654386123D+00-.45974708382634D+00-.10332682230544D-13 +-.64211386840779D-140.12306922224412D+00-.46628861804917D+000.43575969268943D+00 + 14 a eigenvalue=0.16199354461390D+01 nsaos=24 +0.46988178936914D+000.10884121773660D+01-.20435286609613D+010.12929796438571D+00 +-.67132262140165D-01-.10835240258947D+00-.26773402731404D+000.80162270387542D-01 +0.16139301997956D+000.47401267488165D-020.36685858320498D-01-.33609629570508D-01 +0.12888594789816D-01-.26528014325080D-010.14107564533906D+000.39690442696776D+00 +0.53820305189370D+00-.63214880260670D-01-.21964539577337D+000.19696444977295D+00 +0.44724521718154D+000.36385328858980D+00-.28239624012789D+00-.40494175287339D+00 + 15 a eigenvalue=0.17981813758037D+01 nsaos=24 +-.21091527682822D-01-.31762624467258D-010.22645568788599D+00-.21589291056455D+00 +-.23287143631101D+00-.18821274432979D+000.97066870556115D+000.10959846421346D+01 +0.89862767966733D+000.11019740679876D-020.77009758536919D-02-.64523479011992D-02 +0.27934626949953D-02-.56954028614246D-020.74676223851197D+000.22849536498475D+00 +0.31813716609715D+00-.38973315454989D+00-.50688723933692D+00-.90981044952068D+00 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b/tests/data/turbomole/mos-ccpvqz new file mode 100644 index 00000000..da3179bc --- /dev/null +++ b/tests/data/turbomole/mos-ccpvqz @@ -0,0 +1,3454 @@ +$scfmo scfconv=7 format(4d20.14) +# SCF total energy is -76.0407982904 a.u. +# + 1 a eigenvalue=-.20539224698199D+02 nsaos=115 +0.99231991815462D+000.10026708694469D-020.19320571196925D-01-.43097855756723D-02 +-.58542212083628D-03-.98316025191603D-030.39786995078497D-030.70341291818170D-03 +0.17289523005985D-03-.16791562095003D-04-.66797816011417D-040.47557436277380D-03 +-.27301462497189D-03-.42645564114540D-030.10731800001029D-03-.84062961855291D-04 +-.12026157073643D-03-.90248771316442D-050.36415362968539D-040.94615969944237D-04 +0.62599325674214D-040.16483111271817D-050.16817659706143D-040.77758886329300D-06 +-.15637280591484D-03-.60320680692242D-04-.34621400149274D-040.91670856919637D-04 +-.42057540444348D-03-.57294538337736D-03-.55761757002005D-030.29524220238086D-04 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1 a eigenvalue=-.20532757757194D+02 nsaos=58 +0.97571859318290D+00-.66307575054287D-030.43751354242654D-010.87987916659971D-03 +-.11066971105728D-020.46890714884045D-030.81431675539795D-030.97447454257110D-03 +-.15367715131020D-03-.43965913730633D-030.14822380749730D-030.77035909045051D-04 +0.40570936592071D-040.21845545747457D-060.78629458665925D-040.11860868051469D-03 +0.92833323575823D-04-.31011911399591D-040.15231278453074D-03-.38106936995988D-03 +-.52647209861959D-03-.56661766060637D-03-.77994143843478D-04-.25876446818744D-04 +-.35313729044919D-04-.40059347385897D-040.28933365068779D-040.45525678640846D-04 +0.85140062403122D-05-.73862750670109D-040.47079875340149D-030.14514817477373D-02 +-.22835424573112D-030.28325518376971D-030.15408551168659D-030.84882392205418D-04 +0.68714994301108D-030.37687926805534D-030.20921509159978D-03-.93232199845869D-06 +-.75768346690012D-050.90392260782465D-05-.20777890535941D-050.55282088723559D-05 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+0.74878804766438D-01-.72773498146106D+00-.39203620815462D+00-.21397170303189D+00 +-.14417695338061D+01-.10121797951357D+01-.67590111626106D+000.27697094625240D+00 +-.37415736660647D+00-.22096603644710D+00-.57721383566735D+00-.25165822787185D+00 +-.75359093560697D+00-.49494380255919D+01-.15961586301940D-010.35735176483495D+00 +0.85330144717818D+000.81215806499684D+000.89702171266850D+000.17112048262553D+01 +0.15777493436261D+01-.10135616609533D+00-.36931650034766D+00-.70267186458025D+00 +-.39357881626587D+000.28850273292708D+00 +$end diff --git a/tests/data/turbomole/run.bash b/tests/data/turbomole/run.bash new file mode 100644 index 00000000..3b8ab623 --- /dev/null +++ b/tests/data/turbomole/run.bash @@ -0,0 +1,52 @@ +#!/bin/bash + +xyz='../H2O_dist_rot.xyz' +x2t ${xyz} > coords + +for basis in 'cc-pVDZ' 'cc-pVTZ' 'cc-pVQZ'; do + +rm control basis -f +define << EOF + + +a coords +* +no +b all ${basis} +* +eht +y +0 +y +q +EOF + +basis_out=$(echo ${basis} | tr [:upper:] [:lower:] | tr -d '-') +dscf > ${basis_out}.out +mv mos mos-${basis_out} + +done + + + +basis='cc-pVDZ' + +rm control basis -f +define << EOF + + +a coords +* +no +b all ${basis} +* +eht +y +1 +y +y +q +EOF + +basis_out=$(echo ${basis} | tr [:upper:] [:lower:] | tr -d '-') +dscf > ${basis_out}-cation.out diff --git a/tests/test_c2mio.py b/tests/test_c2mio.py index 93d41277..1548e1ba 100755 --- a/tests/test_c2mio.py +++ b/tests/test_c2mio.py @@ -1,7 +1,7 @@ #!/usr/bin/env python3 import os -from qstack.c2mio import get_cell, get_mol, get_ligand +from qstack.io.cell2mol import get_cell, get_mol, get_ligand def test_c2mio(): diff --git a/tests/test_equio.py b/tests/test_equio.py index 2845eba1..e74dc953 100755 --- a/tests/test_equio.py +++ b/tests/test_equio.py @@ -5,7 +5,8 @@ import filecmp from itertools import starmap import numpy as np -from qstack import compound, equio +from qstack import compound +from qstack.io import metatensor as equio import metatensor diff --git a/tests/test_orca.py b/tests/test_orca.py index e5e91a97..6065b990 100755 --- a/tests/test_orca.py +++ b/tests/test_orca.py @@ -2,34 +2,28 @@ import os import numpy as np +from pyscf import scf from pyscf.data import elements -import qstack.orcaio -import qstack.compound -import qstack.fields -from qstack.reorder import reorder_ao +from qstack import compound, fields +from qstack.io import orca as orcaio def _dipole_moment(mol, dm): coords = mol.atom_coords() - mass = np.array(elements.MASSES)[qstack.compound.numbers(mol)] + mass = np.array(elements.MASSES)[compound.numbers(mol)] mass_center = np.einsum('i,ix->x', mass, coords) / sum(mass) - with mol.with_common_orig(mass_center): - ao_dip = mol.intor_symmetric('int1e_r', comp=3) - el_dip = np.einsum('xij,ji->x', ao_dip, dm.sum(axis=0)) - nucl_dip = np.einsum('i,ix->x', mol.atom_charges(), coords-mass_center) - mol_dip = nucl_dip - el_dip - return mol_dip + return scf.hf.dip_moment(mol, dm, unit='au', origin=mass_center, verbose=0) def test_orca_density_reader(): path = os.path.dirname(os.path.realpath(__file__)) - mol = qstack.compound.xyz_to_mol(path+'/data/orca/H2O.xyz', 'sto3g', charge=1, spin=1) - dm = qstack.fields.dm.get_converged_dm(mol, 'HF') + mol = compound.xyz_to_mol(path+'/data/orca/H2O.xyz', 'sto3g', charge=1, spin=1) + dm = fields.dm.get_converged_dm(mol, 'HF') dm = np.array([dm[0]+dm[1], dm[0]-dm[1]]) - dm400 = qstack.orcaio.read_density(mol, 'H2O.orca400', directory=path+'/data/orca/', version=400, openshell=True) - dm421 = qstack.orcaio.read_density(mol, 'H2O.orca421', directory=path+'/data/orca/', version=421, openshell=True) - dm504 = qstack.orcaio.read_density(mol, 'H2O.orca504', directory=path+'/data/orca/', version=504, openshell=True) + dm400 = orcaio.read_density(mol, 'H2O.orca400', directory=path+'/data/orca/', version=400, openshell=True) + dm421 = orcaio.read_density(mol, 'H2O.orca421', directory=path+'/data/orca/', version=421, openshell=True) + dm504 = orcaio.read_density(mol, 'H2O.orca504', directory=path+'/data/orca/', version=504, openshell=True) assert (np.linalg.norm(dm-dm400)<1e-4) assert (np.linalg.norm(dm400-dm421)<1e-10) @@ -38,9 +32,9 @@ def test_orca_density_reader(): def test_orca_gbw_reader(): path = os.path.dirname(os.path.realpath(__file__)) - mol = qstack.compound.xyz_to_mol(path+'/data/orca/H2O.xyz', 'sto3g', charge=1, spin=1) + mol = compound.xyz_to_mol(path+'/data/orca/H2O.xyz', 'sto3g', charge=1, spin=1) - mf, _ = qstack.fields.dm.get_converged_mf(mol, 'HF') + mf, _ = fields.dm.get_converged_mf(mol, 'HF') c = mf.mo_coeff e = mf.mo_energy occ = mf.mo_occ @@ -50,17 +44,17 @@ def compare_MO(c0, c1): for i in range(c0.shape[-1]): assert 5e-3 > min(np.linalg.norm(c0[s,:,i]-c1[s,:,i]), np.linalg.norm(c0[s,:,i] + c1[s,:,i])) - c504, e504, occ504 = qstack.orcaio.read_gbw(mol, path+'/data/orca/H2O.orca504.gbw') + c504, e504, occ504 = orcaio.read_gbw(mol, path+'/data/orca/H2O.orca504.gbw') compare_MO(c, c504) assert np.allclose(e504, e) assert np.all(occ504==occ) # fine since they contain only 0.0 and 1.0 - c421, e421, occ421 = qstack.orcaio.read_gbw(mol, path+'/data/orca/H2O.orca421.gbw') + c421, e421, occ421 = orcaio.read_gbw(mol, path+'/data/orca/H2O.orca421.gbw') compare_MO(c, c421) assert np.allclose(e421, e) assert np.all(occ421==occ) - c400, e400, occ400 = qstack.orcaio.read_gbw(mol, path+'/data/orca/H2O.orca400.gbw', sort_l=False) + c400, e400, occ400 = orcaio.read_gbw(mol, path+'/data/orca/H2O.orca400.gbw', sort_l=False) compare_MO(c, c400) assert np.allclose(e400, e) assert np.all(occ400==occ) @@ -68,11 +62,9 @@ def compare_MO(c0, c1): def test_orca_gbw_reader_def2tzvp(): path = os.path.dirname(os.path.realpath(__file__)) - mol = qstack.compound.xyz_to_mol(path+'/data/orca/CEHZOF/CEHZOF.xyz', 'def2tzvp', ecp='def2tzvp') - c504, _e504, occ504 = qstack.orcaio.read_gbw(mol, path+'/data/orca/CEHZOF/CEHZOF_1_SPE.gbw') - dm = np.zeros_like(c504) - for i, (ci, occi) in enumerate(zip(c504, occ504, strict=True)): - dm[i,:,:] = (ci[:,occi>0] * occi[occi>0]) @ ci[:,occi>0].T + mol = compound.xyz_to_mol(path+'/data/orca/CEHZOF/CEHZOF.xyz', 'def2tzvp', ecp='def2tzvp') + c504, _e504, occ504 = orcaio.read_gbw(mol, path+'/data/orca/CEHZOF/CEHZOF_1_SPE.gbw') + dm = fields.dm.make_rdm1(c504[0], occ504[0]) mol_dip = _dipole_moment(mol, dm) mol_dip_true = np.array([-0.98591, -2.20093, 2.61135]) assert np.linalg.norm(mol_dip-mol_dip_true) < 1e-5 @@ -80,8 +72,8 @@ def test_orca_gbw_reader_def2tzvp(): def test_orca_input_reader(): path = os.path.dirname(os.path.realpath(__file__)) - mol0 = qstack.compound.xyz_to_mol(path+'/data/orca/H2O.xyz', 'sto3g', charge=1, spin=1) - mol = qstack.orcaio.read_input(path+'/data/orca/H2O.orca504.inp', 'sto3g') + mol0 = compound.xyz_to_mol(path+'/data/orca/H2O.xyz', 'sto3g', charge=1, spin=1) + mol = orcaio.read_input(path+'/data/orca/H2O.orca504.inp', 'sto3g') assert mol.natm == mol0.natm assert mol.nelectron == mol0.nelectron assert np.all(mol.elements==mol0.elements) @@ -90,18 +82,10 @@ def test_orca_input_reader(): def test_orca_density_reader_def2tzvp(): path = os.path.dirname(os.path.realpath(__file__)) - mol = qstack.compound.xyz_to_mol(path+'/data/orca/CEHZOF/CEHZOF.xyz', 'def2tzvp', ecp='def2tzvp') - c, _e, occ = qstack.orcaio.read_gbw(mol, path+'/data/orca/CEHZOF/CEHZOF_1_SPE.gbw') - c = c.squeeze() - occ = occ.squeeze() - dm0 = (c[:,occ>0] * occ[occ>0]) @ c[:,occ>0].T - - dm = qstack.orcaio.read_density(mol, 'CEHZOF_1_SPE', directory=path+'/data/orca/CEHZOF', version=504, reorder_dest=None) - Co_idx = [mol.atom_symbol(i) for i in range(mol.natm)].index('Co') - ls_from_orca = {Co_idx : [0]*6 + [1]*3 + [2]*3 + [1, 2, 3]} - idx = qstack.orcaio._get_indices(mol, ls_from_orca) - dm = dm[np.ix_(idx,idx)] - dm = reorder_ao(mol, dm, src='orca', dest='pyscf') + mol = compound.xyz_to_mol(path+'/data/orca/CEHZOF/CEHZOF.xyz', 'def2tzvp', ecp='def2tzvp') + c, _e, occ = orcaio.read_gbw(mol, path+'/data/orca/CEHZOF/CEHZOF_1_SPE.gbw') + dm0 = fields.dm.make_rdm1(c[0], occ[0]) + dm = orcaio.read_density(mol, 'CEHZOF_1_SPE', directory=path+'/data/orca/CEHZOF', version=504, reorder_dest='pyscf') assert np.linalg.norm(dm-dm0) < 1e-14 diff --git a/tests/test_reorder.py b/tests/test_reorder.py index 1076814c..5a138c6e 100755 --- a/tests/test_reorder.py +++ b/tests/test_reorder.py @@ -21,6 +21,13 @@ def test_reorder_pyscf_gpr(): c2 = reorder.reorder_ao(auxmol, c1, src='gpr', dest='pyscf') assert (np.linalg.norm(c-c2)==0) + idx, sign = reorder.reorder_ao(auxmol, None, src='pyscf', dest='gpr') + c3 = c[idx]*sign + assert (np.linalg.norm(c1-c3)==0) + idx, sign = reorder.reorder_ao(auxmol, None, src='gpr', dest='pyscf') + c4 = c3[idx]*sign + assert (np.linalg.norm(c-c4)==0) + def test_reorder_pyscf_gpr_orca(): path = os.path.dirname(os.path.realpath(__file__)) diff --git a/tests/test_turbomole.py b/tests/test_turbomole.py new file mode 100755 index 00000000..60973007 --- /dev/null +++ b/tests/test_turbomole.py @@ -0,0 +1,68 @@ +#!/usr/bin/env python3 + +import os +import numpy as np +from pyscf import scf +from qstack import compound, fields +from qstack.io import turbomole + + +def _dipole_moment(mol, dm): + return scf.hf.dip_moment(mol, dm, unit='au', origin=(0,0,0), verbose=0) + + +def test_turbomole_mos_reader(): + path = os.path.dirname(os.path.realpath(__file__)) + mol = compound.xyz_to_mol(path+'/data/turbomole/PUZWAI/PUZWAI.xyz', 'ccpvdz') + mol_dip_true = np.array([-0.600499, 2.297241, -0.000000]) # from output file + c, _e, _ = turbomole.read_mos(mol, path+'/data/turbomole/PUZWAI/mos') + occ = np.zeros(mol.nao) + occ[:mol.nelectron//2] = 2.0 + dm = fields.dm.make_rdm1(c, occ) + mol_dip = _dipole_moment(mol, dm) + assert np.allclose(mol_dip, mol_dip_true) + + +def test_turbomole_mos_reader_l4(): + path = os.path.dirname(os.path.realpath(__file__)) + mol_dip_true = { + 'ccpvdz': [-0.451381, 0.135083, 0.272028], + 'ccpvtz': [-0.439947, 0.130801, 0.264216], + 'ccpvqz': [-0.434773, 0.127902, 0.259653], + } + for basis, mol_dip0 in mol_dip_true.items(): + mol = compound.xyz_to_mol(path+'/data/H2O_dist_rot.xyz', basis) + S = mol.intor('int1e_ovlp_sph') + occ = np.zeros(mol.nao) + occ[:mol.nelectron//2] = 2 + c, _e, _ = turbomole.read_mos(mol, f'{path}/data/turbomole/mos-{basis}') + dm = fields.dm.make_rdm1(c, occ) + mol_dip = _dipole_moment(mol, dm) + assert abs(mol.nelectron-np.trace(dm @ S)) < 1e-8 + assert np.allclose(mol_dip, mol_dip0, atol=1e-6) + + +def test_turbomole_mos_reader_open(): + path = os.path.dirname(os.path.realpath(__file__)) + mol_dip0 = np.array([-0.250822, 0.052104, 0.126593]) # from output file, origin=(0,0,0) + basis = 'ccpvdz' + mol = compound.xyz_to_mol(path+'/data/H2O_dist_rot.xyz', basis, charge=1, spin=1) + S = mol.intor('int1e_ovlp_sph') + ca, _ea, _ = turbomole.read_mos(mol, f'{path}/data/turbomole/alpha') + cb, _eb, _ = turbomole.read_mos(mol, f'{path}/data/turbomole/beta') + occ = np.zeros((2, mol.nao)) + occ[0,:mol.nelec[0]] = 1 + occ[1,:mol.nelec[1]] = 1 + dma = fields.dm.make_rdm1(ca, occ[0]) + dmb = fields.dm.make_rdm1(cb, occ[1]) + dm = dma + dmb + mol_dip = _dipole_moment(mol, dm) + assert abs(mol.nelec[0]-np.trace(dma @ S)) < 1e-8 + assert abs(mol.nelec[1]-np.trace(dmb @ S)) < 1e-8 + assert np.allclose(mol_dip, mol_dip0, atol=1e-6) + + +if __name__ == '__main__': + test_turbomole_mos_reader() + test_turbomole_mos_reader_l4() + test_turbomole_mos_reader_open()