***************** * 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 Your calculation utilizes the basis: Ahlrichs-VDZ Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). Your calculation utilizes the basis: Ahlrichs SVPalls1+f Cite in your paper: Rb - Xe: A. Schaefer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994). Your calculation utilizes pol. fcns from basis: Ahlrichs polarization Cite in your paper: H - Kr: R. Ahlrichs and coworkers, unpublished ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ Now building the actual basis set WARNING: your system is open-shell and RHF/RKS was chosen ===> : WILL SWITCH to UHF/UKS WARNING: Direct SCF is incompatible with ReadInts=true ===> : ReadInts is disabled INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = orca.inp | 1> # ----------------------------------------------------- | 2> #! UKS LSD SVP grid5 NoFinalGrid TightSCF KeepInts | 3> # ----------------------------------------------------- | 4> #%eprnmr gtensor 1 end | 5> #* int 0 2 | 6> #B 0 0 0 0 0 0 | 7> #O 1 0 0 1.2049 0 0 | 8> #* | 9> # ************************************************* | 10> # ****** This starts the input for the next job * | 11> # ************************************************* | 12> #$new_job | 13> # -------------------------------------------------- | 14> ! B3LYP SVP SmallPrint ReadInts NoKeepInts | 15> # -------------------------------------------------- | 16> %eprnmr gtensor 1 end | 17> * int 0 2 | 18> B 0 0 0 0 0 0 | 19> O 1 0 0 1.2049 0 0 | 20> * | 21> | 22> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- B 0.000000 0.000000 0.000000 O 1.204900 0.000000 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 B 5.0000 0 10.810 0.000000000000000 0.000000000000000 0.000000000000000 1 O 8.0000 0 15.999 2.276931018761716 0.000000000000000 0.000000000000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- B 0 0 0 0.000000 0.000 0.000 O 1 0 0 1.204900 0.000 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- B 0 0 0 0.000000 0.000 0.000 O 1 0 0 2.276931 0.000 0.000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type B : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Atom 0B basis set group => 1 Atom 1O basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 24 # of primitive gaussian functions ... 48 # of contracted shell ... 12 # of contracted basis functions ... 28 Highest angular momentum ... 2 Maximum contraction depth ... 5 Integral package used ... LIBINT Integral threshhold Thresh ... 1.000e-10 Primitive cut-off TCut ... 1.000e-11 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.000 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 NL short-range parameter .... 4.800000 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 2 Number of Electrons NEL .... 13 Basis Dimension Dim .... 28 Nuclear Repulsion ENuc .... 17.5675062926 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 .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy 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 ... 2.330e-02 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.017 sec Total time needed ... 0.020 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-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 3394 ( 0.0 sec) # of grid points (after weights+screening) ... 3366 ( 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 0.0 sec Total number of grid points ... 3366 Total number of batches ... 54 Average number of points per batch ... 62 Average number of grid points per atom ... 1683 Average number of shells per batch ... 10.09 (84.09%) Average number of basis functions per batch ... 23.95 (85.52%) Average number of large shells per batch ... 9.60 (95.14%) Average number of large basis fcns per batch ... 23.05 (96.28%) Maximum spatial batch extension ... 21.42, 30.26, 37.06 au Average spatial batch extension ... 6.44, 7.92, 7.98 au Time for grid setup = 0.028 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.0 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 13.000164051 EX = -11.918029473 EC = -0.434420556 EX+EC = -12.352450029 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 ( 0.2 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -99.7445660180 0.000000000000 0.06802209 0.00572153 0.3523868 0.7000 1 -99.8305586922 -0.085992674182 0.03349666 0.00251627 0.0969592 0.7000 ***Turning on DIIS*** 2 -99.8448883784 -0.014329686195 0.03246014 0.00271600 0.0446067 0.0000 3 -99.9010706706 -0.056182292239 0.01791298 0.00156302 0.0350422 0.0000 4 -99.9010177284 0.000052942244 0.00944120 0.00084159 0.0464045 0.0000 5 -99.9030271125 -0.002009384082 0.00554089 0.00033811 0.0185804 0.0000 6 -99.9033527665 -0.000325654022 0.00180978 0.00014133 0.0066501 0.0000 7 -99.9034072819 -0.000054515470 0.00099444 0.00007639 0.0022211 0.0000 8 -99.9034194966 -0.000012214671 0.00101138 0.00008728 0.0008094 0.0000 9 -99.9034260687 -0.000006572089 0.00042239 0.00003597 0.0001220 0.0000 10 -99.9034271557 -0.000001087003 0.00022785 0.00001794 0.0000283 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 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-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 12340 ( 0.0 sec) # of grid points (after weights+screening) ... 12309 ( 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 ... 0.1 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 12309 Total number of batches ... 193 Average number of points per batch ... 63 Average number of grid points per atom ... 6154 Average number of shells per batch ... 9.26 (77.15%) Average number of basis functions per batch ... 22.25 (79.46%) Average number of large shells per batch ... 8.58 (92.65%) Average number of large basis fcns per batch ... 20.67 (92.91%) Maximum spatial batch extension ... 22.74, 28.80, 28.80 au Average spatial batch extension ... 4.41, 4.99, 4.91 au Final grid set up in 0.1 sec Final integration ... done ( 0.1 sec) Change in XC energy ... -0.000019350 Integrated number of electrons ... 13.000002447 Previous integrated no of electrons ... 12.999804774 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -99.90344672 Eh -2718.51099 eV Components: Nuclear Repulsion : 17.56750629 Eh 478.03615 eV Electronic Energy : -117.47095302 Eh -3196.54714 eV One Electron Energy: -171.02567976 Eh -4653.84534 eV Two Electron Energy: 53.55472674 Eh 1457.29820 eV Virial components: Potential Energy : -199.17243531 Eh -5419.75750 eV Kinetic Energy : 99.26898858 Eh 2701.24651 eV Virial Ratio : 2.00639130 DFT components: N(Alpha) : 7.000001469723 electrons N(Beta) : 6.000000977224 electrons N(Total) : 13.000002446947 electrons E(X) : -9.619001750031 Eh E(C) : -0.510178753841 Eh E(XC) : -10.129180503872 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.1838e-07 Tolerance : 1.0000e-06 Last MAX-Density change ... 6.5446e-05 Tolerance : 1.0000e-05 Last RMS-Density change ... 5.2577e-06 Tolerance : 1.0000e-06 Last DIIS Error ... 1.3622e-05 Tolerance : 1.0000e-06 **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (orca.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 : 0.757539 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.007539 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -19.150971 -521.1244 1 1.0000 -6.839685 -186.1173 2 1.0000 -0.985960 -26.8293 3 1.0000 -0.441442 -12.0122 4 1.0000 -0.372993 -10.1497 5 1.0000 -0.372993 -10.1497 6 1.0000 -0.342653 -9.3241 7 0.0000 -0.008909 -0.2424 8 0.0000 -0.008909 -0.2424 9 0.0000 0.133123 3.6225 10 0.0000 0.202038 5.4977 11 0.0000 0.284966 7.7543 12 0.0000 0.284966 7.7543 13 0.0000 0.641369 17.4525 14 0.0000 0.869441 23.6587 15 0.0000 0.997647 27.1474 16 0.0000 0.997703 27.1489 17 0.0000 1.005369 27.3575 18 0.0000 1.005369 27.3575 19 0.0000 1.138821 30.9889 20 0.0000 1.138821 30.9889 21 0.0000 1.204505 32.7762 22 0.0000 1.772320 48.2273 23 0.0000 2.658513 72.3418 24 0.0000 2.659784 72.3764 25 0.0000 3.047302 82.9213 26 0.0000 3.047302 82.9213 27 0.0000 3.441627 93.6514 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -19.151627 -521.1423 1 1.0000 -6.822373 -185.6462 2 1.0000 -0.984342 -26.7853 3 1.0000 -0.430170 -11.7055 4 1.0000 -0.373014 -10.1502 5 1.0000 -0.373014 -10.1502 6 0.0000 -0.172211 -4.6861 7 0.0000 0.021871 0.5951 8 0.0000 0.021871 0.5951 9 0.0000 0.147238 4.0065 10 0.0000 0.251374 6.8402 11 0.0000 0.304437 8.2842 12 0.0000 0.304437 8.2842 13 0.0000 0.694184 18.8897 14 0.0000 0.876781 23.8584 15 0.0000 1.001991 27.2656 16 0.0000 1.001991 27.2656 17 0.0000 1.035049 28.1651 18 0.0000 1.035088 28.1662 19 0.0000 1.198753 32.6197 20 0.0000 1.198753 32.6197 21 0.0000 1.206672 32.8352 22 0.0000 1.827539 49.7299 23 0.0000 2.652106 72.1675 24 0.0000 2.653384 72.2022 25 0.0000 3.055038 83.1318 26 0.0000 3.055038 83.1318 27 0.0000 3.449843 93.8750 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 B : 0.038791 1.061957 1 O : -0.038791 -0.061957 Sum of atomic charges : 0.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 B s : 3.127498 s : 3.127498 pz : 0.498065 p : 1.742828 px : 0.746698 py : 0.498065 dz2 : 0.007558 d : 0.090883 dxz : 0.030325 dyz : 0.000000 dx2y2 : 0.022675 dxy : 0.030325 1 O s : 3.692452 s : 3.692452 pz : 1.467498 p : 4.332124 px : 1.397128 py : 1.467498 dz2 : 0.001498 d : 0.014214 dxz : 0.004112 dyz : 0.000000 dx2y2 : 0.004493 dxy : 0.004112 SPIN 0 B s : 0.583937 s : 0.583937 pz : 0.054364 p : 0.488819 px : 0.380092 py : 0.054364 dz2 : -0.000002 d : -0.010799 dxz : -0.005395 dyz : -0.000000 dx2y2 : -0.000007 dxy : -0.005395 1 O s : 0.003507 s : 0.003507 pz : -0.049232 p : -0.066326 px : 0.032137 py : -0.049232 dz2 : 0.000084 d : 0.000862 dxz : 0.000263 dyz : 0.000000 dx2y2 : 0.000252 dxy : 0.000263 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 B : -0.006104 1.036073 1 O : 0.006104 -0.036073 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 B s : 2.964977 s : 2.964977 pz : 0.514525 p : 1.843107 px : 0.814057 py : 0.514525 dz2 : 0.019855 d : 0.198021 dxz : 0.059299 dyz : 0.000000 dx2y2 : 0.059566 dxy : 0.059299 1 O s : 3.506452 s : 3.506452 pz : 1.422213 p : 4.466304 px : 1.621879 py : 1.422213 dz2 : 0.003303 d : 0.021139 dxz : 0.003963 dyz : 0.000000 dx2y2 : 0.009910 dxy : 0.003963 SPIN 0 B s : 0.552350 s : 0.552350 pz : 0.050567 p : 0.496601 px : 0.395468 py : 0.050567 dz2 : 0.000157 d : -0.012878 dxz : -0.006752 dyz : -0.000000 dx2y2 : 0.000470 dxy : -0.006752 1 O s : 0.008300 s : 0.008300 pz : -0.044203 p : -0.045629 px : 0.042777 py : -0.044203 dz2 : 0.000120 d : 0.001256 dxz : 0.000389 dyz : 0.000000 dx2y2 : 0.000359 dxy : 0.000389 ***************************** * 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 B 4.9612 5.0000 0.0388 3.5469 2.6175 0.9294 1 O 8.0388 8.0000 -0.0388 2.6249 2.6175 0.0075 Mayer bond orders larger than 0.1 B( 0-B , 1-O ) : 2.6175 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 2 sec Total time .... 2.786 sec Sum of individual times .... 2.870 sec (103.0%) Fock matrix formation .... 2.547 sec ( 91.4%) Coulomb formation .... 1.949 sec ( 76.5% of F) XC integration .... 0.536 sec ( 21.0% of F) Basis function eval. .... 0.054 sec ( 10.0% of XC) Density eval. .... 0.061 sec ( 11.3% of XC) XC-Functional eval. .... 0.104 sec ( 19.4% of XC) XC-Potential eval. .... 0.067 sec ( 12.4% of XC) Diagonalization .... 0.015 sec ( 0.6%) Density matrix formation .... 0.000 sec ( 0.0%) Population analysis .... 0.008 sec ( 0.3%) Initial guess .... 0.155 sec ( 5.6%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.005 sec ( 0.2%) Grid generation .... 0.139 sec ( 5.0%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -99.903446723904 ------------------------- -------------------- --->>> g-tensor requested, so NeedSOC=true *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment (+) g-tensor (+) Spin-Orbit Integrals are needed ------------------------------------------------------------------------------ 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: -1.36939 0.00000 0.00000 Nuclear contribution : 0.55078 0.00000 0.00000 ----------------------------------------- Total Dipole Moment : -0.81861 0.00000 0.00000 ----------------------------------------- Magnitude (a.u.) : 0.81861 Magnitude (Debye) : 2.08074 ------------------------------------------------------------------------------ ORCA SPIN-ORBIT COUPLING CALCULATION ------------------------------------------------------------------------------ GBW file ... orca.gbw Input density ... orca.scfp.tmp Output integrals ... orca Operator type ... Mean-field/Effective potential One-Electron Terms ... 1 Coulomb Contribution ... 2 Exchange Contribution ... 3 Correlation Contribution ... 0 Maximum number of centers ... 4 Setting up the integration grid ... done Evaluating density on the grid ... (NumEl= 12.999805) done Evaluating Coulomb term semi-analytically ... done One-Center Exchange (+SOO) ... done Evaluating the spin-orbit operator ... done Total time for SOC: 0.403 ------------------------------------------------------------------------------ ORCA EPR/NMR CALCULATION ------------------------------------------------------------------------------ GBWName ... orca.gbw Electron density file ... orca.scfp.tmp Spin density file ... orca.scfr.tmp Spin-orbit integrals ... orca Origin for angular momentum ... Center of electronic charge Coordinates of the origin ... 1.46415840 -0.00000000 -0.00000000 (bohrs) Details of the CP(SCF) procedure: Solver = POPLE MaxIter = 64 Tolerance= 1.000e-06 Op-0 = 0- 6 => 7- 27 Op-1 = 0- 5 => 6- 27 Multiplicity ... 2 g-tensor ... 1 Using LibInt in CPSCF-CP Calculating angular momentum integrals ... done Forming RHS of the CP-SCF equations ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.000132306 CP-SCF ITERATION 2: 0.000002107 CP-SCF ITERATION 3: 0.000000013 Forming final perturbed densities ... done Magnetic field perturbation calculated in 1.022 sec Tensor is right-handed. ------------------- ELECTRONIC G-MATRIX ------------------- The g-matrix: 2.0022502 -0.0000000 0.0000000 0.0000000 2.0007323 0.0000000 -0.0000000 0.0000000 2.0007323 gel 2.0023193 2.0023193 2.0023193 gRMC -0.0000994 -0.0000994 -0.0000994 gDSO(tot) 0.0000787 0.0000787 0.0000303 gPSO(tot) -0.0015663 -0.0015663 -0.0000000 ---------- ---------- ---------- g(tot) 2.0007323 2.0007323 2.0022502 iso= 2.0012382 Delta-g -0.0015870 -0.0015870 -0.0000691 iso= -0.0010810 Orientation: X -0.0000000 -0.0000000 1.0000000 Y 0.9914507 0.1304818 0.0000000 Z -0.1304818 0.9914507 -0.0000000 Notes: (1) The principal values are square roots of the eigenvalues of gT*g (2) Orientations are eigenvectors of gT*g (3) Individual contributions are projections of the full matrices onto the eigenvectors of gT*g Timings for individual modules: Sum of individual times ... 5.852 sec (= 0.098 min) GTO integral calculation ... 1.277 sec (= 0.021 min) 21.8 % Spin-Orbit-Coupling Matrices ... 0.402 sec (= 0.007 min) 6.9 % SCF iterations ... 2.983 sec (= 0.050 min) 51.0 % SCF-level EPR/NMR calculation ... 1.191 sec (= 0.020 min) 20.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 6 seconds 22 msec ------------------------------------------------------ Statistics for LoadLeveler job ll1-ib0.2984835.0: number of nodes: 1 number of MPI tasks: 8 number of OpenMP threads per task: 1 memory consumption (high water mark): 0.24 GB average CPU usage: 7.5 %