***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of molecular theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute for Chemical Energy Conversion # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 3.0.3 - RELEASE - With contributions from (in alphabetic order): Ute Becker : Parallelization Dmytro Bykov : SCF Hessian Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Dimitrios Liakos : Extrapolation schemes; parallel MDCI Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS Christoph Reimann : Effective Core Potentials Michael Roemelt : Restricted open shell CIS Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD Barbara Sandhoefer : DKH picture change effects Igor Schapiro : Molecular dynamics Kantharuban Sivalingam : CASSCF convergence, NEVPT2 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, T. Risthaus : VdW corrections, initial TS optimization, DFT functionals, gCP Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines WARNING: Replacing TZV by TZV-ZORA Your calculation utilizes the basis: TZV-ZORA Cite in your paper: H - Ba, Hf - Hg: D. A. Pantazis, X. Y. Chen, C. R. Landis and F. Neese, J. Chem. Theory Comput. 4, 908 (2008) La-Lu : D. A. Pantazis and F. Neese, J. Chem. Theory Comput. 5, 2229 (2009) Ac-Lr : D. A. Pantazis and F. Neese, J. Chem. Theory Comput. 7, 677 (2011) Tl-Rn : D. A. Pantazis and F. Neese, Theor. Chem. Acc. 131, 1292 (2012) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ Now building the actual basis set INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = orca.inp | 1> ! PBE0 def2-TZVP(-f) def2-TZVP/J ZORA TightSCF | 2> # | 3> %maxcore 1024 | 4> # | 5> #%tddft OrbWin[0] = 0,0,-1,-1 | 6> # NRoots 25 | 7> # MaxDim 150 | 8> # DoQuad true | 9> # end | 10> # | 11> * int 0 1 | 12> Zr 0 0 0 0 0 0 | 13> O 1 2 3 2.15 0 0 | 14> O 1 2 3 2.15 109.4712 0 | 15> O 1 2 3 2.15 109.4712 120 | 16> O 1 2 3 2.15 109.4712 240 | 17> * | 18> | 19> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Zr 0.000000 0.000000 0.000000 O 2.150000 0.000000 0.000000 O -0.716666 2.027040 0.000000 O -0.716666 -1.013520 -1.755468 O -0.716666 -1.013520 1.755468 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Zr 40.0000 0 91.220 0.000000000000000 0.000000000000000 0.000000000000000 1 O 8.0000 0 15.999 4.062911187930691 0.000000000000000 0.000000000000000 2 O 8.0000 0 15.999 -1.354302349776838 3.830549890864406 0.000000000000000 3 O 8.0000 0 15.999 -1.354302349776838 -1.915274945432202 -3.317353515952285 4 O 8.0000 0 15.999 -1.354302349776838 -1.915274945432205 3.317353515952284 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Zr 0 0 0 0.000000 0.000 0.000 O 1 2 3 2.150000 0.000 0.000 O 1 2 3 2.150000 109.471 0.000 O 1 2 3 2.150000 109.471 120.000 O 1 2 3 2.150000 109.471 240.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Zr 0 0 0 0.000000 0.000 0.000 O 1 2 3 4.062911 0.000 0.000 O 1 2 3 4.062911 109.471 0.000 O 1 2 3 4.062911 109.471 120.000 O 1 2 3 4.062911 109.471 240.000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type Zr : 19s14p9d1f contracted to 12s9p5d1f pattern {811111111111/611111111/51111/1} Group 2 Type O : 11s6p2d contracted to 6s3p2d pattern {611111/411/11} Atom 0Zr basis set group => 1 Atom 1O basis set group => 2 Atom 2O basis set group => 2 Atom 3O basis set group => 2 Atom 4O basis set group => 2 INFORMATION: There is an auxiliary basis set but the global RI flag is NOT set ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 2 groups of distinct atoms Group 1 Type Zr : 26s7p4d3f4g contracted to 26s7p4d3f4g pattern {11111111111111111111111111/1111111/1111/111/1111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Zr basis set group => 1 Atom 1O basis set group => 2 Atom 2O basis set group => 2 Atom 3O basis set group => 2 Atom 4O basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 119 # of primitive gaussian functions ... 269 # of contracted shell ... 71 # of contracted basis functions ... 171 Highest angular momentum ... 3 Maximum contraction depth ... 8 Integral package used ... LIBINT Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.001 sec) ------------------------------------------------------------------------------ ORCA RELATIVISTIC HAMILTONIAN ------------------------------------------------------------------------------ Relativistic Method ... ZORA(MP) Treatment of potential ... Van Wuellen Nucleus model ... Point Nucleus Speed of light used ... 137.03598950000000 ************************************************* * ZERO ORDER REGULAR APPROXIMATION * * ZORA(MP) * * Programmed by FN according to * * C. van Wuellen * * J. Chem. Phys. (1998) vol 109, 392-399 * ************************************************* Terms included in model potential: +V(e,N)+V(C)+V(Xa)+V(VWN-V) Basis function cutoff value ... 1.000000e-11 Loading the fitted atomic densities (ZORA) ... done Calculating the cutoffs ... done Number of fit functions ... 72 Setting up the integration grid ... done ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 Correlation Functional Correlation .... PBE LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.250000 Scaling of DF-GGA-X ScalDFX .... 0.750000 Scaling of DF-GGA-C ScalDFC .... 1.000000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 NL short-range parameter .... 6.900000 Relativistic Settings: Scalar relativistic method .... ZORA Speed of light used Velit .... 137.035989 Orbital energies will be scaled General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 72 Basis Dimension Dim .... 171 Nuclear Repulsion ENuc .... 372.9225043875 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.808e-04 Time for diagonalization ... 0.021 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.030 sec Total time needed ... 0.051 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 10144 ( 0.0 sec) # of grid points (after weights+screening) ... 10006 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 10006 Total number of batches ... 159 Average number of points per batch ... 62 Average number of grid points per atom ... 2001 Average number of shells per batch ... 36.33 (51.16%) Average number of basis functions per batch ... 97.36 (56.94%) Average number of large shells per batch ... 28.12 (77.41%) Average number of large basis fcns per batch ... 75.66 (77.71%) Maximum spatial batch extension ... 29.88, 39.26, 23.08 au Average spatial batch extension ... 5.40, 5.28, 4.77 au Time for grid setup = 0.098 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading ZORA relativistic densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.1 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 72.000172418 EX = -146.635381574 EC = -3.009949458 EX+EC = -149.645331032 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.4 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -3930.4821646032 0.000000000000 0.09778776 0.00239970 0.9273825 0.7000 1 -3930.6478747193 -0.165710116075 0.03229807 0.00090995 0.6384304 0.7000 2 -3930.6680925462 -0.020217826842 0.01386013 0.00054287 0.4410121 0.7000 3 -3930.7128407669 -0.044748220788 0.01696035 0.00034893 0.3053762 0.7000 4 -3930.7376607901 -0.024820023104 0.01121268 0.00023270 0.2115664 0.7000 ***Turning on DIIS*** 5 -3930.7571940411 -0.019533251055 0.00999822 0.00018940 0.1465309 0.7000 6 -3930.7700893397 -0.012895298543 0.00350264 0.00013678 0.1014594 0.7000 7 -3930.7794597623 -0.009370422625 0.00960522 0.00035509 0.0703323 0.0000 8 -3930.8010496876 -0.021589925324 0.00522515 0.00009092 0.0113424 0.0000 9 -3930.8014950879 -0.000445400269 0.00190785 0.00005459 0.0032672 0.0000 10 -3930.8015295650 -0.000034477128 0.00140595 0.00003099 0.0023958 0.0000 11 -3930.8015617107 -0.000032145696 0.00063194 0.00002352 0.0015361 0.0000 12 -3930.8015809698 -0.000019259133 0.00058511 0.00002017 0.0011718 0.0000 13 -3930.8015925861 -0.000011616234 0.00257064 0.00005840 0.0006752 0.0000 14 -3930.8016139923 -0.000021406222 0.00083540 0.00002270 0.0008866 0.0000 15 -3930.8016121232 0.000001869125 0.00026024 0.00000791 0.0013380 0.0000 16 -3930.8016178075 -0.000005684392 0.00034086 0.00000885 0.0010257 0.0000 17 -3930.8016229354 -0.000005127810 0.00145519 0.00003385 0.0006019 0.0000 18 -3930.8016260493 -0.000003113959 0.00014454 0.00000440 0.0013664 0.0000 19 -3930.8016283583 -0.000002308975 0.00052978 0.00001233 0.0009409 0.0000 *** Restarting incremental Fock matrix formation *** *** Resetting DIIS *** 20 -3930.8016335611 -0.000005202832 0.00310531 0.00006055 0.0005368 0.0000 21 -3930.8014822920 0.000151269151 0.00060264 0.00001344 0.0060171 0.0000 22 -3930.8015527639 -0.000070471925 0.00046313 0.00000949 0.0044649 0.0000 23 -3930.8015882907 -0.000035526824 0.00037504 0.00000747 0.0034292 0.0000 24 -3930.8016086784 -0.000020387684 0.00030826 0.00000604 0.0026517 0.0000 25 -3930.8016209191 -0.000012240652 0.00064102 0.00001100 0.0020388 0.0000 26 -3930.8016328344 -0.000011915364 0.00075011 0.00001368 0.0011602 0.0000 27 -3930.8016361828 -0.000003348398 0.00033274 0.00000726 0.0011042 0.0000 28 -3930.8016392212 -0.000003038364 0.00093164 0.00002372 0.0002792 0.0000 29 -3930.8016374154 0.000001805804 0.00005663 0.00000143 0.0013606 0.0000 30 -3930.8016381999 -0.000000784474 0.00003381 0.00000095 0.0012296 0.0000 31 -3930.8016386693 -0.000000469471 0.00016514 0.00000343 0.0011493 0.0000 32 -3930.8016391896 -0.000000520299 0.00004445 0.00000156 0.0011954 0.0000 33 -3930.8016399286 -0.000000739022 0.00091580 0.00001748 0.0010434 0.0000 34 -3930.8016363776 0.000003551079 0.00025247 0.00000746 0.0018872 0.0000 35 -3930.8016402099 -0.000003832349 0.00014460 0.00000450 0.0010989 0.0000 36 -3930.8016420687 -0.000001858737 0.00056099 0.00001392 0.0007042 0.0000 37 -3930.8016437230 -0.000001654361 0.00023035 0.00000507 0.0004035 0.0000 38 -3930.8016440714 -0.000000348391 0.00036298 0.00000935 0.0003537 0.0000 39 -3930.8016446447 -0.000000573318 0.00022531 0.00000513 0.0003676 0.0000 *** Restarting incremental Fock matrix formation *** *** Resetting DIIS *** 40 -3930.8016453202 -0.000000675441 0.00086551 0.00002086 0.0002047 0.0000 41 -3930.8016269557 0.000018364454 0.00020280 0.00000466 0.0025594 0.0000 42 -3930.8016355712 -0.000008615466 0.00013070 0.00000330 0.0018752 0.0000 43 -3930.8016399313 -0.000004360112 0.00010654 0.00000260 0.0014190 0.0000 44 -3930.8016424336 -0.000002502283 0.00008846 0.00000211 0.0010780 0.0000 45 -3930.8016439316 -0.000001498031 0.00097307 0.00001960 0.0008116 0.0000 46 -3930.8016408090 0.000003122645 0.00015615 0.00000340 0.0013459 0.0000 47 -3930.8016428192 -0.000002010219 0.00012050 0.00000256 0.0010492 0.0000 48 -3930.8016437517 -0.000000932545 0.00038379 0.00000658 0.0009861 0.0000 49 -3930.8016452096 -0.000001457920 0.00017813 0.00000550 0.0006103 0.0000 50 -3930.8016463707 -0.000001161060 0.00029917 0.00000861 0.0002663 0.0000 51 -3930.8016458668 0.000000503857 0.00028654 0.00000509 0.0006096 0.0000 52 -3930.8016468068 -0.000000939967 0.00018183 0.00000430 0.0000533 0.0000 53 -3930.8016468847 -0.000000077891 0.00012177 0.00000279 0.0001154 0.0000 54 -3930.8016469864 -0.000000101649 0.00010480 0.00000295 0.0000888 0.0000 55 -3930.8016467062 0.000000280123 0.00009464 0.00000264 0.0002493 0.0000 56 -3930.8016469584 -0.000000252151 0.00007240 0.00000201 0.0000589 0.0000 57 -3930.8016469774 -0.000000019027 0.00010876 0.00000264 0.0001044 0.0000 58 -3930.8016470645 -0.000000087047 0.00016051 0.00000360 0.0000460 0.0000 59 -3930.8016471393 -0.000000074799 0.00006321 0.00000166 0.0000489 0.0000 *** Restarting incremental Fock matrix formation *** *** Resetting DIIS *** 60 -3930.8016471490 -0.000000009699 0.00039352 0.00000835 0.0000699 0.0000 61 -3930.8016440264 0.000003122539 0.00037612 0.00000819 0.0009306 0.0000 62 -3930.8016471870 -0.000003160555 0.00004877 0.00000132 0.0000784 0.0000 63 -3930.8016471746 0.000000012389 0.00003317 0.00000109 0.0000917 0.0000 64 -3930.8016472008 -0.000000026185 0.00005379 0.00000135 0.0000485 0.0000 65 -3930.8016471918 0.000000008918 0.00003552 0.00000107 0.0000958 0.0000 66 -3930.8016472234 -0.000000031558 0.00006299 0.00000147 0.0000350 0.0000 67 -3930.8016471675 0.000000055865 0.00008079 0.00000211 0.0001306 0.0000 68 -3930.8016472345 -0.000000066951 0.00006552 0.00000146 0.0000185 0.0000 69 -3930.8016472453 -0.000000010823 0.00001356 0.00000038 0.0000305 0.0000 70 -3930.8016472436 0.000000001744 0.00006785 0.00000152 0.0000299 0.0000 71 -3930.8016472541 -0.000000010579 0.00002024 0.00000047 0.0000200 0.0000 72 -3930.8016472511 0.000000003059 0.00011474 0.00000258 0.0000314 0.0000 73 -3930.8016472613 -0.000000010251 0.00004464 0.00000106 0.0000316 0.0000 74 -3930.8016472601 0.000000001259 0.00002948 0.00000068 0.0000201 0.0000 75 -3930.8016472631 -0.000000003037 0.00004862 0.00000114 0.0000096 0.0000 76 -3930.8016472650 -0.000000001850 0.00002036 0.00000050 0.0000147 0.0000 77 -3930.8016472647 0.000000000236 0.00001473 0.00000040 0.0000103 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 78 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 35530 ( 0.0 sec) # of grid points (after weights+screening) ... 34964 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.5 sec Total number of grid points ... 34964 Total number of batches ... 549 Average number of points per batch ... 63 Average number of grid points per atom ... 6993 Average number of shells per batch ... 32.71 (46.07%) Average number of basis functions per batch ... 87.65 (51.26%) Average number of large shells per batch ... 25.04 (76.56%) Average number of large basis fcns per batch ... 66.99 (76.43%) Maximum spatial batch extension ... 31.14, 31.14, 31.14 au Average spatial batch extension ... 3.67, 3.60, 3.46 au Final grid set up in 0.5 sec Final integration ... done ( 0.5 sec) Change in XC energy ... 0.000786521 Integrated number of electrons ... 72.000012111 Previous integrated no of electrons ... 72.000782664 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -3930.80086074 Eh -106962.52929 eV Components: Nuclear Repulsion : 372.92250439 Eh 10147.73725 eV Electronic Energy : -4303.72336513 Eh -117110.26654 eV One Electron Energy: -6153.61532159 Eh -167448.38581 eV Two Electron Energy: 1849.89195646 Eh 50338.11928 eV Virial components: Potential Energy : -7959.45385585 Eh -216587.75053 eV Kinetic Energy : 4028.65299510 Eh 109625.22124 eV Virial Ratio : 1.97571095 DFT components: N(Alpha) : 36.000006055514 electrons N(Beta) : 36.000006055514 electrons N(Total) : 72.000012111029 electrons E(X) : -108.772329394714 Eh E(C) : -3.027556144254 Eh E(XC) : -111.799885538968 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.5356e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1499e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.3516e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 5.4309e-06 Tolerance : 5.0000e-07 **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -671.582720 -18274.6949 1 2.0000 -92.246196 -2510.1466 2 2.0000 -82.205734 -2236.9317 3 2.0000 -82.205689 -2236.9305 4 2.0000 -82.205598 -2236.9281 5 2.0000 -19.350334 -526.5494 6 2.0000 -19.349873 -526.5368 7 2.0000 -19.342858 -526.3459 8 2.0000 -19.342854 -526.3458 9 2.0000 -15.439880 -420.1405 10 2.0000 -12.156473 -330.7944 11 2.0000 -12.156367 -330.7916 12 2.0000 -12.156160 -330.7859 13 2.0000 -6.770143 -184.2249 14 2.0000 -6.770054 -184.2225 15 2.0000 -6.769996 -184.2210 16 2.0000 -6.769402 -184.2048 17 2.0000 -6.769168 -184.1984 18 2.0000 -2.221317 -60.4451 19 2.0000 -1.365267 -37.1508 20 2.0000 -1.364830 -37.1389 21 2.0000 -1.364451 -37.1286 22 2.0000 -0.985692 -26.8220 23 2.0000 -0.979212 -26.6457 24 2.0000 -0.973091 -26.4792 25 2.0000 -0.970357 -26.4048 26 2.0000 -0.418203 -11.3799 27 2.0000 -0.417152 -11.3513 28 2.0000 -0.409444 -11.1415 29 2.0000 -0.409353 -11.1391 30 2.0000 -0.397539 -10.8176 31 2.0000 -0.384479 -10.4622 32 2.0000 -0.379247 -10.3198 33 2.0000 -0.368103 -10.0166 34 2.0000 -0.363527 -9.8921 35 2.0000 -0.359765 -9.7897 36 0.0000 -0.309971 -8.4348 37 0.0000 -0.307490 -8.3672 38 0.0000 -0.090360 -2.4588 39 0.0000 -0.090261 -2.4561 40 0.0000 -0.057821 -1.5734 41 0.0000 -0.057078 -1.5532 42 0.0000 -0.056039 -1.5249 43 0.0000 -0.036858 -1.0030 44 0.0000 0.088747 2.4149 45 0.0000 0.090332 2.4581 46 0.0000 0.091647 2.4938 47 0.0000 0.113813 3.0970 48 0.0000 0.352418 9.5898 49 0.0000 0.352968 9.6047 50 0.0000 0.353103 9.6084 51 0.0000 0.375362 10.2141 52 0.0000 0.378570 10.3014 53 0.0000 0.459526 12.5043 54 0.0000 0.461601 12.5608 55 0.0000 0.461924 12.5696 56 0.0000 0.470042 12.7905 57 0.0000 0.473244 12.8776 58 0.0000 0.474069 12.9001 59 0.0000 0.476936 12.9781 60 0.0000 0.515578 14.0296 61 0.0000 0.517750 14.0887 62 0.0000 0.518159 14.0998 63 0.0000 0.571215 15.5435 64 0.0000 0.574161 15.6237 65 0.0000 0.661347 17.9962 66 0.0000 0.664343 18.0777 67 0.0000 0.665296 18.1036 68 0.0000 0.794462 21.6184 69 0.0000 0.794487 21.6191 70 0.0000 0.795054 21.6345 71 0.0000 0.801761 21.8170 72 0.0000 0.803072 21.8527 73 0.0000 0.804724 21.8976 74 0.0000 0.815223 22.1833 75 0.0000 0.993581 27.0367 76 0.0000 0.993940 27.0465 77 0.0000 0.994281 27.0558 78 0.0000 1.000562 27.2267 79 0.0000 1.418273 38.5932 80 0.0000 1.420582 38.6560 81 0.0000 1.422109 38.6976 82 0.0000 1.426024 38.8041 83 0.0000 1.426394 38.8142 84 0.0000 1.441499 39.2252 85 0.0000 1.489271 40.5251 86 0.0000 1.490795 40.5666 87 0.0000 1.491862 40.5956 88 0.0000 1.608908 43.7806 89 0.0000 1.622615 44.1536 90 0.0000 1.625587 44.2345 91 0.0000 1.664119 45.2830 92 0.0000 1.674477 45.5648 93 0.0000 1.679722 45.7075 94 0.0000 1.681990 45.7693 95 0.0000 1.682593 45.7857 96 0.0000 1.775493 48.3136 97 0.0000 1.776028 48.3282 98 0.0000 1.777258 48.3617 99 0.0000 2.101430 57.1828 100 0.0000 2.251565 61.2682 101 0.0000 2.253767 61.3281 102 0.0000 2.328354 63.3577 103 0.0000 2.330906 63.4272 104 0.0000 2.332209 63.4626 105 0.0000 2.537314 69.0438 106 0.0000 2.540445 69.1290 107 0.0000 2.546204 69.2857 108 0.0000 2.549354 69.3714 109 0.0000 2.552889 69.4677 110 0.0000 2.561251 69.6952 111 0.0000 2.564024 69.7706 112 0.0000 2.569394 69.9168 113 0.0000 2.677937 72.8704 114 0.0000 2.754952 74.9661 115 0.0000 2.756170 74.9992 116 0.0000 2.757590 75.0378 117 0.0000 2.908046 79.1320 118 0.0000 3.076622 83.7191 119 0.0000 3.079449 83.7961 120 0.0000 3.081503 83.8520 121 0.0000 3.666111 99.7599 122 0.0000 3.666647 99.7745 123 0.0000 3.666958 99.7830 124 0.0000 6.135767 166.9627 125 0.0000 6.138122 167.0268 126 0.0000 6.141372 167.1152 127 0.0000 6.142921 167.1574 128 0.0000 6.145406 167.2250 129 0.0000 6.174179 168.0080 130 0.0000 6.177776 168.1058 131 0.0000 6.179192 168.1444 132 0.0000 6.232690 169.6001 133 0.0000 6.234878 169.6596 134 0.0000 6.250524 170.0854 135 0.0000 6.252572 170.1411 136 0.0000 6.265403 170.4903 137 0.0000 6.267519 170.5479 138 0.0000 6.316758 171.8877 139 0.0000 6.325696 172.1309 140 0.0000 6.425668 174.8513 141 0.0000 6.528925 177.6611 142 0.0000 6.530331 177.6993 143 0.0000 6.532919 177.7698 144 0.0000 9.768811 265.8229 145 0.0000 9.769338 265.8372 146 0.0000 9.933981 270.3174 147 0.0000 9.934089 270.3203 148 0.0000 9.934574 270.3335 149 0.0000 11.418866 310.7231 150 0.0000 11.622652 316.2684 151 0.0000 11.622882 316.2747 152 0.0000 11.622932 316.2761 153 0.0000 14.254065 387.8728 154 0.0000 14.257730 387.9725 155 0.0000 14.262877 388.1126 156 0.0000 14.285425 388.7262 157 0.0000 36.490541 992.9581 158 0.0000 36.490674 992.9617 159 0.0000 36.490871 992.9671 160 0.0000 51.361481 1397.6169 161 0.0000 77.062609 2096.9802 162 0.0000 77.065801 2097.0671 163 0.0000 77.069597 2097.1704 164 0.0000 77.104162 2098.1109 165 0.0000 163.031102 4436.3018 166 0.0000 461.212598 12550.2328 167 0.0000 461.212645 12550.2341 168 0.0000 461.212736 12550.2366 169 0.0000 846.072586 23022.8055 170 0.0000 5416.948309 147402.6573 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 Zr: 1.597313 1 O : -0.387356 2 O : -0.386265 3 O : -0.411842 4 O : -0.411850 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 Zrs : 8.218446 s : 8.218446 pz : 6.118460 p : 18.330949 px : 6.106552 py : 6.105937 dz2 : 2.371006 d : 11.782950 dxz : 2.356485 dyz : 2.372070 dx2y2 : 2.357238 dxy : 2.326151 f0 : 0.000684 f : 0.070341 f+1 : 0.013234 f-1 : 0.015824 f+2 : 0.001337 f-2 : 0.007917 f+3 : 0.015580 f-3 : 0.015764 1 O s : 3.973657 s : 3.973657 pz : 0.809823 p : 4.405598 px : 1.732839 py : 1.862936 dz2 : 0.000986 d : 0.008101 dxz : 0.001920 dyz : 0.000023 dx2y2 : 0.002761 dxy : 0.002412 2 O s : 3.973655 s : 3.973655 pz : 0.807360 p : 4.404519 px : 1.849371 py : 1.747788 dz2 : 0.000987 d : 0.008090 dxz : 0.000210 dyz : 0.001731 dx2y2 : 0.002607 dxy : 0.002556 3 O s : 3.971700 s : 3.971700 pz : 1.516436 p : 4.431740 px : 1.469431 py : 1.445873 dz2 : 0.002479 d : 0.008402 dxz : 0.001942 dyz : 0.002270 dx2y2 : 0.000897 dxy : 0.000814 4 O s : 3.971700 s : 3.971700 pz : 1.516758 p : 4.431748 px : 1.469105 py : 1.445885 dz2 : 0.002479 d : 0.008402 dxz : 0.001942 dyz : 0.002270 dx2y2 : 0.000897 dxy : 0.000814 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 Zr: 1.124839 1 O : -0.268341 2 O : -0.267020 3 O : -0.294736 4 O : -0.294742 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 Zrs : 8.161324 s : 8.161324 pz : 6.155662 p : 18.451129 px : 6.147703 py : 6.147765 dz2 : 2.451689 d : 12.135425 dxz : 2.405709 dyz : 2.446295 dx2y2 : 2.452466 dxy : 2.379267 f0 : 0.001277 f : 0.127282 f+1 : 0.024555 f-1 : 0.029917 f+2 : 0.002454 f-2 : 0.015096 f+3 : 0.029130 f-3 : 0.024852 1 O s : 3.836543 s : 3.836543 pz : 0.802356 p : 4.420113 px : 1.772824 py : 1.844933 dz2 : 0.001980 d : 0.011685 dxz : 0.001968 dyz : 0.000042 dx2y2 : 0.005530 dxy : 0.002165 2 O s : 3.836559 s : 3.836559 pz : 0.799903 p : 4.418782 px : 1.837754 py : 1.781125 dz2 : 0.001984 d : 0.011679 dxz : 0.000237 dyz : 0.001771 dx2y2 : 0.004172 dxy : 0.003516 3 O s : 3.835761 s : 3.835761 pz : 1.540413 p : 4.446980 px : 1.461383 py : 1.445183 dz2 : 0.003357 d : 0.011995 dxz : 0.002721 dyz : 0.003949 dx2y2 : 0.000884 dxy : 0.001084 4 O s : 3.835761 s : 3.835761 pz : 1.540733 p : 4.446986 px : 1.461060 py : 1.445193 dz2 : 0.003357 d : 0.011995 dxz : 0.002721 dyz : 0.003949 dx2y2 : 0.000884 dxy : 0.001084 ***************************** * 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 Zr 38.4027 40.0000 1.5973 4.0281 4.0281 0.0000 1 O 8.3874 8.0000 -0.3874 1.7023 1.7023 -0.0000 2 O 8.3863 8.0000 -0.3863 1.6993 1.6993 0.0000 3 O 8.4118 8.0000 -0.4118 2.2120 2.2120 0.0000 4 O 8.4118 8.0000 -0.4118 2.2124 2.2124 -0.0000 Mayer bond orders larger than 0.1 B( 0-Zr, 1-O ) : 0.9103 B( 0-Zr, 2-O ) : 0.9081 B( 0-Zr, 3-O ) : 1.1048 B( 0-Zr, 4-O ) : 1.1050 B( 1-O , 3-O ) : 0.3491 B( 1-O , 4-O ) : 0.3492 B( 2-O , 3-O ) : 0.3487 B( 2-O , 4-O ) : 0.3488 B( 3-O , 4-O ) : 0.4094 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 4 min 53 sec Total time .... 293.638 sec Sum of individual times .... 292.935 sec ( 99.8%) Fock matrix formation .... 290.079 sec ( 98.8%) Coulomb formation .... 276.622 sec ( 95.4% of F) XC integration .... 12.932 sec ( 4.5% of F) Basis function eval. .... 2.652 sec ( 20.5% of XC) Density eval. .... 2.125 sec ( 16.4% of XC) XC-Functional eval. .... 0.728 sec ( 5.6% of XC) XC-Potential eval. .... 4.243 sec ( 32.8% of XC) Diagonalization .... 1.136 sec ( 0.4%) Density matrix formation .... 0.039 sec ( 0.0%) Population analysis .... 0.092 sec ( 0.0%) Initial guess .... 0.407 sec ( 0.1%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.583 sec ( 0.2%) Grid generation .... 0.599 sec ( 0.2%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -3930.800860744449 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... orca.gbw Electron density file ... orca.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.09392 0.14113 -0.00005 Nuclear contribution : 0.00000 -0.00000 -0.00000 ----------------------------------------- Total Dipole Moment : 0.09393 0.14113 -0.00005 ----------------------------------------- Magnitude (a.u.) : 0.16953 Magnitude (Debye) : 0.43091 Timings for individual modules: Sum of individual times ... 294.859 sec (= 4.914 min) GTO integral calculation ... 0.363 sec (= 0.006 min) 0.1 % Relativistic integrals ... 0.355 sec (= 0.006 min) 0.1 % SCF iterations ... 294.141 sec (= 4.902 min) 99.8 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 4 minutes 55 seconds 393 msec ------------------------------------------------------ Statistics for LoadLeveler job ll1-ib0.2984925.0: number of nodes: 1 number of MPI tasks: 8 number of OpenMP threads per task: 1 memory consumption (high water mark): 0.26 GB average CPU usage: 12.0 %