***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.2.0 - 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 Ute Becker : Parallelization Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLED 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 Hessian, Gaussian charge scheme Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS 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 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 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, : VdW corrections, initial TS optimization, C. Bannwarth 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) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) 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, Multilevel, MM, QM/MM, CI optimization S Lehtola, MJT Oliveira, MAL Marques : LibXC Library 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: 4.2.3 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 Information: The global flag for chemical shieldings has been found ==>> will calculate the chemical shieldings for all atoms in the system ----- Orbital basis set information ----- Your calculation utilizes the basis: 6-31G* H-He, Li-Ne : W. J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, 2257 (1972). Note: He and Ne are unpublished basis sets taken from the Gaussian program. Note: Li and B from J. D. Dill and J. A. Pople, J. Chem. Phys. 62, 2921 (1975). Na - Ar : M. M. Francl, W. J. Pietro, W. J. Hehre, J. S. Binkley, M. S. Gordon, D. J. DeFrees and J. A. Pople, J. Chem. Phys. 77, 3654 (1982). K - Zn : V. A. Rassolov, J. A. Pople, M. A. Ratner, and T. L. Windus, J. Chem. Phys. 109, 1223 (1998). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = ethanol_NMR.inp | 1> ! B3LYP/G 6-31G* NMR cpcm(chloroform) RIJK autoaux | 2> %maxcore 1000 | 3> %pal nprocs 8 end | 4> * xyz 0 1 | 5> C 1.16446000 -0.41919500 0.00000000 | 6> H 1.12577200 -1.05333500 0.87858500 | 7> H 2.10881300 0.11637600 0.00000000 | 8> H 1.12577200 -1.05333500 -0.87858500 | 9> C 0.00000000 0.55091000 0.00000000 | 10> H 0.04882500 1.19288900 -0.87772400 | 11> H 0.04882500 1.19288900 0.87772400 | 12> O -1.18896200 -0.19676600 0.00000000 | 13> H -1.93307200 0.38835400 0.00000000 | 14> * | 15> | 16> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.164460 -0.419195 0.000000 H 1.125772 -1.053335 0.878585 H 2.108813 0.116376 0.000000 H 1.125772 -1.053335 -0.878585 C 0.000000 0.550910 0.000000 H 0.048825 1.192889 -0.877724 H 0.048825 1.192889 0.877724 O -1.188962 -0.196766 0.000000 H -1.933072 0.388354 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.200510 -0.792164 0.000000 1 H 1.0000 0 1.008 2.127401 -1.990515 1.660285 2 H 1.0000 0 1.008 3.985079 0.219919 0.000000 3 H 1.0000 0 1.008 2.127401 -1.990515 -1.660285 4 C 6.0000 0 12.011 0.000000 1.041069 0.000000 5 H 1.0000 0 1.008 0.092266 2.254234 -1.658658 6 H 1.0000 0 1.008 0.092266 2.254234 1.658658 7 O 8.0000 0 15.999 -2.246813 -0.371834 0.000000 8 H 1.0000 0 1.008 -3.652977 0.733883 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.084224101913 0.00000000 0.00000000 H 1 2 0 1.085651364228 108.63690541 0.00000000 H 1 2 3 1.084224101913 108.25739681 117.80023916 C 1 2 3 1.515609053359 110.30097864 238.56926421 H 5 1 2 1.088540461922 110.06161456 179.36996595 H 5 1 2 1.088540461922 110.06161456 61.09155761 O 5 1 2 1.404510604595 108.03887285 300.23076178 H 8 5 1 0.946607155318 109.65713891 180.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.048886620412 0.00000000 0.00000000 H 1 2 0 2.051583755309 108.63690541 0.00000000 H 1 2 3 2.048886620412 108.25739681 117.80023916 C 1 2 3 2.864086036941 110.30097864 238.56926421 H 5 1 2 2.057043358725 110.06161456 179.36996595 H 5 1 2 2.057043358725 110.06161456 61.09155761 O 5 1 2 2.654140394873 108.03887285 300.23076178 H 8 5 1 1.788828279962 109.65713891 180.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type C : 10s4p1d contracted to 3s2p1d pattern {631/31/1} Group 2 Type H : 4s contracted to 2s pattern {31} Group 3 Type O : 10s4p1d contracted to 3s2p1d pattern {631/31/1} Atom 0C basis set group => 1 Atom 1H basis set group => 2 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4C basis set group => 1 Atom 5H basis set group => 2 Atom 6H basis set group => 2 Atom 7O basis set group => 3 Atom 8H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type C : 13s11p10d2f contracted to 13s11p10d2f pattern {1111111111111/11111111111/1111111111/11} Group 2 Type H : 9s2p contracted to 9s2p pattern {111111111/11} Group 3 Type O : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Atom 0C basis set group => 1 Atom 1H basis set group => 2 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4C basis set group => 1 Atom 5H basis set group => 2 Atom 6H basis set group => 2 Atom 7O basis set group => 3 Atom 8H basis set group => 2 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type C : 13s11p10d2f contracted to 13s11p10d2f pattern {1111111111111/11111111111/1111111111/11} Group 2 Type H : 9s2p contracted to 9s2p pattern {111111111/11} Group 3 Type O : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Atom 0C basis set group => 1 Atom 1H basis set group => 2 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4C basis set group => 1 Atom 5H basis set group => 2 Atom 6H basis set group => 2 Atom 7O basis set group => 3 Atom 8H basis set group => 2 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 3 groups of distinct atoms Group 1 Type C : 13s11p10d2f contracted to 13s11p10d2f pattern {1111111111111/11111111111/1111111111/11} Group 2 Type H : 9s2p contracted to 9s2p pattern {111111111/11} Group 3 Type O : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Atom 0C basis set group => 1 Atom 1H basis set group => 2 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4C basis set group => 1 Atom 5H basis set group => 2 Atom 6H basis set group => 2 Atom 7O basis set group => 3 Atom 8H basis set group => 2 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 69 # of primitive gaussian functions ... 105 # of contracted shells ... 30 # of contracted basis functions ... 54 Highest angular momentum ... 2 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 175 # of primitive gaussian functions ... 421 # of contracted shells ... 175 # of contracted aux-basis functions ... 421 Highest angular momentum ... 3 Maximum contraction depth ... 1 Ratio of auxiliary to basis functions ... 7.80 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 1.000e-10 Primitive cut-off TCut ... 1.000e-11 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.000 sec) 464 of 465 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.000 sec) Storage of shell pair data ... done ( 0.009 sec) Shell pair data done in ( 0.010 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.169 sec ( 0.003 min) One electron matrix time ... 0.010 sec ( 0.000 min) = 5.9% Schwartz matrix evaluation time ... 0.117 sec ( 0.002 min) = 69.2% Two index repulsion integral time ... 0.004 sec ( 0.000 min) = 2.4% Cholesky decomposition of V ... 0.006 sec ( 0.000 min) = 3.6% ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- 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-3 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 Density functional embedding theory .... OFF NL short-range parameter .... 4.800000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 421 RI-JK (J+K treated both via RI) .... on General Settings: Integral files IntName .... ethanol_NMR Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 26 Basis Dimension Dim .... 54 Nuclear Repulsion ENuc .... 82.4200953227 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 .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 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 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 Orbital Gradient TolG .... 5.000e-05 Orbital Rotation angle TolX .... 5.000e-05 DIIS Error TolErr .... 1.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.142e-03 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.004 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) ... 9792 ( 0.0 sec) # of grid points (after weights+screening) ... 9338 ( 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 ... 9338 Total number of batches ... 150 Average number of points per batch ... 62 Average number of grid points per atom ... 1038 Average number of shells per batch ... 24.65 (82.17%) Average number of basis functions per batch ... 44.75 (82.87%) Average number of large shells per batch ... 21.60 (87.63%) Average number of large basis fcns per batch ... 40.00 (89.39%) Average number of aux-shells per batch ... 24.65 (14.09%) Average number of aux functions per batch ... 44.75 (10.63%) Maximum spatial batch extension ... 21.69, 16.71, 15.39 au Average spatial batch extension ... 0.67, 0.55, 0.51 au Time for grid setup = 0.045 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 = 25.994575394 EX = -20.269346380 EC = -0.847935746 EX+EC = -21.117282127 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) ------------------ -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 4.9000 Refrac ... 1.4500 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 286 GEPOL Volume ... 460.7129 GEPOL Surface-area ... 317.2985 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp 0 -154.9008516040 0.000000000000 0.07995890 0.00480924 0.2490566 0.7000 1 -154.9089705790 -0.008118974933 0.05223360 0.00377964 0.1317336 0.7000 ***Turning on DIIS*** 2 -154.9486923063 -0.039721727346 0.07566316 0.00610812 0.0422527 0.0000 3 -155.0162849475 -0.067592641152 0.03805642 0.00267170 0.0833461 0.0000 4 -155.0336841550 -0.017399207502 0.01367009 0.00103217 0.0238523 0.0000 5 -155.0353147570 -0.001630602046 0.00517435 0.00045978 0.0106748 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 6 -155.03554623 -0.0002314765 0.001032 0.001032 0.002463 0.000201 7 -155.03557731 -0.0000310773 0.000506 0.000899 0.001849 0.000151 8 -155.03557798 -0.0000006644 0.000479 0.000287 0.000664 0.000042 9 -155.03558074 -0.0000027612 0.000045 0.000052 0.000128 0.000010 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 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) ... 39000 ( 0.0 sec) # of grid points (after weights+screening) ... 36987 ( 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 ... 36987 Total number of batches ... 583 Average number of points per batch ... 63 Average number of grid points per atom ... 4110 Average number of shells per batch ... 22.89 (76.31%) Average number of basis functions per batch ... 42.03 (77.83%) Average number of large shells per batch ... 19.53 (85.30%) Average number of large basis fcns per batch ... 35.82 (85.24%) Maximum spatial batch extension ... 16.93, 16.58, 17.58 au Average spatial batch extension ... 0.40, 0.37, 0.35 au Final grid set up in 0.2 sec Final integration ... done ( 0.0 sec) Change in XC energy ... -0.000105102 Integrated number of electrons ... 25.999973982 Previous integrated no of electrons ... 25.999367871 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -155.03568583 Eh -4218.73549 eV Components: Nuclear Repulsion : 82.42009532 Eh 2242.76481 eV Electronic Energy : -237.45578116 Eh -6461.50030 eV One Electron Energy: -373.18165631 Eh -10154.78913 eV Two Electron Energy: 135.72587515 Eh 3693.28883 eV CPCM Dielectric : -0.00657460 Eh -0.17890 eV Virial components: Potential Energy : -309.28003280 Eh -8415.93755 eV Kinetic Energy : 154.24434696 Eh 4197.20206 eV Virial Ratio : 2.00513042 DFT components: N(Alpha) : 12.999986990855 electrons N(Beta) : 12.999986990855 electrons N(Total) : 25.999973981711 electrons E(X) : -16.500337009404 Eh E(C) : -1.105213887793 Eh E(XC) : -17.605550897197 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.01574429 Charge-correction : -0.00007980 Eh -0.00217 eV Free-energy (cav+disp) : 0.00306289 Eh 0.08335 eV Corrected G(solv) : -155.03270274 Eh -4218.65431 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.8852e-09 Tolerance : 1.0000e-06 Last MAX-Density change ... 6.4851e-05 Tolerance : 1.0000e-05 Last RMS-Density change ... 4.5264e-06 Tolerance : 1.0000e-06 Last Orbital Gradient ... 4.2479e-05 Tolerance : 5.0000e-05 Last Orbital Rotation ... 2.8648e-05 Tolerance : 5.0000e-05 **** THE GBW FILE WAS UPDATED (ethanol_NMR.gbw) **** **** DENSITY FILE WAS UPDATED (ethanol_NMR.scfp) **** **** ENERGY FILE WAS UPDATED (ethanol_NMR.en.tmp) **** **** THE GBW FILE WAS UPDATED (ethanol_NMR.gbw) **** **** DENSITY FILE WAS UPDATED (ethanol_NMR.scfp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.126972 -520.4714 1 2.0000 -10.213211 -277.9156 2 2.0000 -10.157661 -276.4040 3 2.0000 -1.016987 -27.6736 4 2.0000 -0.744206 -20.2509 5 2.0000 -0.607645 -16.5349 6 2.0000 -0.514962 -14.0128 7 2.0000 -0.460905 -12.5419 8 2.0000 -0.396543 -10.7905 9 2.0000 -0.379525 -10.3274 10 2.0000 -0.362156 -9.8548 11 2.0000 -0.323242 -8.7959 12 2.0000 -0.262034 -7.1303 13 0.0000 0.094363 2.5677 14 0.0000 0.128168 3.4876 15 0.0000 0.165942 4.5155 16 0.0000 0.173447 4.7197 17 0.0000 0.183086 4.9820 18 0.0000 0.206029 5.6063 19 0.0000 0.229259 6.2384 20 0.0000 0.246289 6.7019 21 0.0000 0.531453 14.4616 22 0.0000 0.557903 15.1813 23 0.0000 0.570854 15.5337 24 0.0000 0.584719 15.9110 25 0.0000 0.678755 18.4698 26 0.0000 0.684103 18.6154 27 0.0000 0.826208 22.4822 28 0.0000 0.864823 23.5330 29 0.0000 0.895313 24.3627 30 0.0000 0.906987 24.6804 31 0.0000 0.918124 24.9834 32 0.0000 0.957333 26.0503 33 0.0000 1.015221 27.6256 34 0.0000 1.033471 28.1222 35 0.0000 1.044150 28.4128 36 0.0000 1.185736 32.2655 37 0.0000 1.419928 38.6382 38 0.0000 1.447595 39.3910 39 0.0000 1.495664 40.6991 40 0.0000 1.734753 47.2050 41 0.0000 1.739388 47.3311 42 0.0000 1.790516 48.7224 43 0.0000 1.933100 52.6023 44 0.0000 1.958327 53.2888 45 0.0000 2.066767 56.2396 46 0.0000 2.187384 59.5218 47 0.0000 2.242176 61.0127 48 0.0000 2.347344 63.8745 49 0.0000 2.391065 65.0642 50 0.0000 2.427515 66.0561 51 0.0000 2.537824 69.0577 52 0.0000 2.632925 71.6455 53 0.0000 2.851363 77.5895 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.458376 1 H : 0.155182 2 H : 0.149459 3 H : 0.155210 4 C : -0.010977 5 H : 0.126486 6 H : 0.126454 7 O : -0.668446 8 H : 0.425009 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.289013 s : 3.289013 pz : 1.091664 p : 3.135387 px : 1.010554 py : 1.033170 dz2 : 0.006892 d : 0.033976 dxz : 0.001297 dyz : 0.012600 dx2y2 : 0.004394 dxy : 0.008792 1 H s : 0.844818 s : 0.844818 2 H s : 0.850541 s : 0.850541 3 H s : 0.844790 s : 0.844790 4 C s : 3.170674 s : 3.170674 pz : 1.053672 p : 2.771712 px : 0.776037 py : 0.942003 dz2 : 0.009569 d : 0.068591 dxz : 0.009081 dyz : 0.019342 dx2y2 : 0.012701 dxy : 0.017899 5 H s : 0.873514 s : 0.873514 6 H s : 0.873546 s : 0.873546 7 O s : 3.861037 s : 3.861037 pz : 1.936780 p : 4.781344 px : 1.242056 py : 1.602508 dz2 : 0.004579 d : 0.026065 dxz : 0.001682 dyz : 0.002629 dx2y2 : 0.002681 dxy : 0.014495 8 H s : 0.574991 s : 0.574991 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.377137 1 H : 0.130003 2 H : 0.132287 3 H : 0.130018 4 C : -0.109660 5 H : 0.104919 6 H : 0.104907 7 O : -0.439563 8 H : 0.324225 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.974273 s : 2.974273 pz : 1.139072 p : 3.335642 px : 1.089096 py : 1.107474 dz2 : 0.013374 d : 0.067222 dxz : 0.002387 dyz : 0.023479 dx2y2 : 0.009023 dxy : 0.018958 1 H s : 0.869997 s : 0.869997 2 H s : 0.867713 s : 0.867713 3 H s : 0.869982 s : 0.869982 4 C s : 2.919693 s : 2.919693 pz : 1.112609 p : 3.042531 px : 0.895192 py : 1.034731 dz2 : 0.019991 d : 0.147436 dxz : 0.019215 dyz : 0.038750 dx2y2 : 0.026808 dxy : 0.042672 5 H s : 0.895081 s : 0.895081 6 H s : 0.895093 s : 0.895093 7 O s : 3.543927 s : 3.543927 pz : 1.931269 p : 4.846074 px : 1.280911 py : 1.633894 dz2 : 0.007049 d : 0.049561 dxz : 0.004599 dyz : 0.003887 dx2y2 : 0.007659 dxy : 0.026367 8 H s : 0.675775 s : 0.675775 ***************************** * 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 C 6.4584 6.0000 -0.4584 3.8570 3.8570 0.0000 1 H 0.8448 1.0000 0.1552 0.9346 0.9346 -0.0000 2 H 0.8505 1.0000 0.1495 0.9347 0.9347 -0.0000 3 H 0.8448 1.0000 0.1552 0.9346 0.9346 0.0000 4 C 6.0110 6.0000 -0.0110 3.8415 3.8415 -0.0000 5 H 0.8735 1.0000 0.1265 0.9245 0.9245 0.0000 6 H 0.8735 1.0000 0.1265 0.9245 0.9245 0.0000 7 O 8.6684 8.0000 -0.6684 1.7509 1.7509 0.0000 8 H 0.5750 1.0000 0.4250 0.7837 0.7837 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-H ) : 0.9504 B( 0-C , 2-H ) : 0.9491 B( 0-C , 3-H ) : 0.9504 B( 0-C , 4-C ) : 1.0276 B( 4-C , 5-H ) : 0.9361 B( 4-C , 6-H ) : 0.9361 B( 4-C , 7-O ) : 0.9568 B( 7-O , 8-H ) : 0.7718 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 5 sec Total time .... 5.290 sec Sum of individual times .... 5.088 sec ( 96.2%) Fock matrix formation .... 4.739 sec ( 89.6%) XC integration .... 0.190 sec ( 4.0% of F) Basis function eval. .... 0.034 sec ( 17.9% of XC) Density eval. .... 0.021 sec ( 11.1% of XC) XC-Functional eval. .... 0.009 sec ( 4.7% of XC) XC-Potential eval. .... 0.017 sec ( 8.9% of XC) Diagonalization .... 0.004 sec ( 0.1%) Density matrix formation .... 0.001 sec ( 0.0%) Population analysis .... 0.006 sec ( 0.1%) Initial guess .... 0.136 sec ( 2.6%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.004 sec ( 0.1%) SOSCF solution .... 0.001 sec ( 0.0%) Grid generation .... 0.197 sec ( 3.7%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -155.035685834956 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment (+) Chemical Shifts (+) Nuclear properties (Hyperfine,Quadrupole) ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... ethanol_NMR.gbw Electron density file ... ethanol_NMR.scfp The origin for moment calculation is the CENTER OF MASS = (-0.102169, -0.031828 0.000000) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -2.68348 -0.10848 -0.00005 Nuclear contribution : 2.65639 0.82753 0.00000 ----------------------------------------- Total Dipole Moment : -0.02710 0.71905 -0.00005 ----------------------------------------- Magnitude (a.u.) : 0.71956 Magnitude (Debye) : 1.82897 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 1.194807 0.316156 0.275401 Rotational constants in MHz : 35819.410360 9478.106748 8256.321274 Dipole components along the rotational axes: x,y,z [a.u.] : 0.118290 0.709768 -0.000046 x,y,z [Debye]: 0.300669 1.804088 -0.000118 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA EPR/NMR CALCULATION ------------------------------------------------------------------------------ GBWName ... ethanol_NMR.gbw Electron density file ... ethanol_NMR.scfp Spin density file ... ethanol_NMR.scfr Treatment of gauge ... GIAO (approximations 1/2el = 0,3) Details of the CP(SCF) procedure: Solver = POPLE MaxIter = 64 Tolerance= 1.000e-06 Op-0 = 0- 12 => 13- 53 Multiplicity ... 1 g-tensor ... 0 NMR chemical shifts ... 1 Number of nuclei for epr/nmr ... 9 Nucleus: 0C Hyperfine : Isotope= 13 I= 0.500 P= 134.188 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Ncuelar Spin-Spin: Gn= 0.000 rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 1H Hyperfine : Isotope= 1 I= 0.500 P= 533.552 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Ncuelar Spin-Spin: Gn= 0.000 rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 2H Hyperfine : Isotope= 1 I= 0.500 P= 533.552 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Ncuelar Spin-Spin: Gn= 0.000 rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 3H Hyperfine : Isotope= 1 I= 0.500 P= 533.552 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Ncuelar Spin-Spin: Gn= 0.000 rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 4C Hyperfine : Isotope= 13 I= 0.500 P= 134.188 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Ncuelar Spin-Spin: Gn= 0.000 rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 5H Hyperfine : Isotope= 1 I= 0.500 P= 533.552 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Ncuelar Spin-Spin: Gn= 0.000 rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 6H Hyperfine : Isotope= 1 I= 0.500 P= 533.552 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Ncuelar Spin-Spin: Gn= 0.000 rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 7O Hyperfine : Isotope= 17 I= 2.500 P= -72.357 Quadrupole: Isotope= 17 I= 2.500 Q= -0.026 Spin-Orbit: Zeff= 5.600 Ncuelar Spin-Spin: Gn= 0.000 rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 8H Hyperfine : Isotope= 1 I= 0.500 P= 533.552 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Ncuelar Spin-Spin: Gn= 0.000 rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Forming RHS of the CP-SCF equations ... Calculating right hand sides for GIAO treatment ... Entering RightHandSide GIAO. ScalHFX= 0.2000 NeedHFX=1 -> 1-electron GIAO integrals will be done analytically -> RIJK used in SCF. Same chosen for GIAO calculation. Making grid for GIAO integrations ... 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) ... 9792 ( 0.0 sec) # of grid points (after weights+screening) ... 9338 ( 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 ... 9338 Total number of batches ... 150 Average number of points per batch ... 62 Average number of grid points per atom ... 1038 Average number of shells per batch ... 24.65 (82.17%) Average number of basis functions per batch ... 44.75 (82.87%) Average number of large shells per batch ... 21.60 (87.63%) Average number of large basis fcns per batch ... 40.00 (89.39%) Maximum spatial batch extension ... 21.69, 16.71, 15.39 au Average spatial batch extension ... 0.67, 0.55, 0.51 au done Test of existence of the VM1CD(AuxJK) matrix = 0 Warning: RI is turned on but the Cholesky decomposed V(AuxJK) matrix is not found - making it Calculating V ... done Cholesky decomposition-2... done Storing VM1CD ... done One-electron GIAO integrals ... done Calculating G(B)[P] ... (RI-JK: P(aux)-ok JK-RI-ok) (add-J+K:ok) => dG/dB done DFT XC-terms ... done Forming the GIAO-CPCM matrix ... done (epsilon= 4.90 f(epsilon)= 0.795918) Extracting occupied and virtual blocks ... Operator 0 NO= 13 NV= 41 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Building G[dS/dB_ij] (RI-K) ----------------- RI-TRANSFORMATION (AUX index driven) ----------------- Dimension of the orbital-basis ... 54 Dimension of the aux-basis ... 421 Transformation of internal MOs ... 0- 12 Transformation of internal/external MOs... 0- 12 to 13- 53 Number Format for Storage ... Double (8 Byte) Integral mode ... Direct First Phase: integral generation and transformation of MO indices Aux angular momentum 0 ... done ( 0.003 sec) Aux angular momentum 1 ... done ( 0.002 sec) Aux angular momentum 2 ... done ( 0.002 sec) Aux angular momentum 3 ... done ( 0.001 sec) Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98) Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00) Phase 1 completed in 0.119 sec Second Phase: sorting and transformation of aux index IJ-Transformation Memory available ... 1000 MB Max. # MO pairs treated in a batch ... 2 # of internal orbitals ... 13 # batches for internal orbitals ... 1 Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00) (ij|v) transformation done in 0.004 sec IA-Transformation Memory available ... 1000 MB Max. # MO pairs treated in a batch ... 2 # of internal orbitals ... 13 # batches for internal orbitals ... 1 Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00) (ia|v) transformation done in 0.006 sec Phase 2 completed in 0.023 sec RI-Integral transformation completed in 0.145 sec ----------------------- RI-FORMATION OF (ij|ka) ----------------------- Max core memory to be used ... 1000 MB Memory needed per MO pair ... 0.0 MB # of MO pairs included in trafo ... 91 # of MO pairs treated in a batch ... 12 # of batches needed ... 1 Data format used ... DOUBLE done ( 0.001 sec) Closing buffer JIJ ( 0.00 GB; CompressionRatio= 1.00) (ij|ka) transformation completed in 0.005 sec Transforming overlap derivatives ... done Contracting with stored integrals ... done Summing G[dS/dB_ij] into RHS contribs. ... done GIAO profiling information: Total GIAO time ... 0.7 sec RI-V-matrix setup ... 0.1 sec ( 18.9%) GIAO 1-electron integrals ... 0.0 sec ( 4.2%) GIAO G(dS/dB) terms ... 0.2 sec ( 23.7%) GIAO RI-JK ... 0.3 sec ( 40.3%) GIAO XC-terms ... 0.0 sec ( 6.1%) GIAO Solvent terms ... 0.0 sec ( 3.0%) Right hand side assembly ... 0.0 sec ( 0.1%) GIAO right hand side done ------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... ethanol_NMR.gbw Input Perturbation ... ethanol_NMR.pin.tmp Wavefunction output ... ethanol_NMR.pout.tmp Perturbation mode ... Imaginary perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 12 to 13... 53 DFT calculation ... on Variables per vector in CP-SCF ... 533 Number of vectors sought ... 3 CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.000009075120 CP-SCF ITERATION 2: 0.000000025704 Forming final perturbed densities ... done Transforming perturbed density to AO basis ... done Magnetic field perturbation calculated in 1.194 sec --------------- CHEMICAL SHIFTS --------------- Note: using conversion factor for au to ppm alpha^2/2 = 26.625677252 GIAO: Doing para- and diamagnetic shielding integrals analytically ...done -------------- Nucleus 0C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 251.179 -4.713 0.001 -6.721 246.014 0.001 -0.003 -0.002 242.357 Paramagnetic contribution to the shielding tensor (ppm): -64.766 0.320 -0.000 -4.245 -67.428 -0.004 0.005 -0.004 -81.937 Total shielding tensor (ppm): 186.413 -4.393 0.001 -10.966 178.586 -0.003 0.001 -0.006 160.419 Diagonalized sT*s matrix: sDSO 242.357 242.336 254.856 iso= 246.516 sPSO -81.937 -68.454 -63.739 iso= -71.377 --------------- --------------- --------------- Total 160.419 173.882 191.117 iso= 175.140 -------------- Nucleus 1H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.540 -1.680 0.889 -2.502 29.859 -7.012 1.368 -6.930 32.682 Paramagnetic contribution to the shielding tensor (ppm): 2.996 -0.367 0.210 1.451 1.449 2.953 -0.716 3.851 0.337 Total shielding tensor (ppm): 29.536 -2.048 1.099 -1.051 31.307 -4.059 0.651 -3.079 33.018 Diagonalized sT*s matrix: sDSO 23.950 26.396 38.734 iso= 29.694 sPSO 4.131 3.144 -2.494 iso= 1.594 --------------- --------------- --------------- Total 28.081 29.540 36.240 iso= 31.287 -------------- Nucleus 2H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 37.912 4.793 0.000 4.558 26.440 0.000 -0.001 -0.001 23.479 Paramagnetic contribution to the shielding tensor (ppm): -1.273 -2.554 -0.000 -2.666 3.332 -0.000 0.001 0.001 4.770 Total shielding tensor (ppm): 36.639 2.239 -0.000 1.892 29.772 -0.000 0.000 0.000 28.250 Diagonalized sT*s matrix: sDSO 23.479 24.845 39.506 iso= 29.277 sPSO 4.770 4.353 -2.294 iso= 2.276 --------------- --------------- --------------- Total 28.250 29.198 37.212 iso= 31.553 -------------- Nucleus 3H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.540 -1.680 -0.889 -2.501 29.859 7.012 -1.368 6.930 32.681 Paramagnetic contribution to the shielding tensor (ppm): 2.996 -0.368 -0.211 1.450 1.448 -2.953 0.716 -3.850 0.336 Total shielding tensor (ppm): 29.535 -2.048 -1.099 -1.052 31.307 4.059 -0.652 3.079 33.018 Diagonalized sT*s matrix: sDSO 23.951 26.395 38.734 iso= 29.693 sPSO 4.130 3.144 -2.494 iso= 1.593 --------------- --------------- --------------- Total 28.080 29.539 36.240 iso= 31.287 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 245.917 2.577 0.000 0.980 241.850 0.000 -0.001 0.001 231.262 Paramagnetic contribution to the shielding tensor (ppm): -86.478 23.704 -0.003 21.212 -108.520 0.002 -0.003 0.002 -117.483 Total shielding tensor (ppm): 159.440 26.281 -0.002 22.192 133.330 0.002 -0.004 0.003 113.778 Diagonalized sT*s matrix: sDSO 231.262 241.367 246.400 iso= 239.676 sPSO -117.483 -122.508 -72.489 iso= -104.160 --------------- --------------- --------------- Total 113.778 118.859 173.911 iso= 135.516 -------------- Nucleus 5H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 25.018 1.174 -1.068 1.337 30.663 -8.342 -0.861 -8.059 31.764 Paramagnetic contribution to the shielding tensor (ppm): 4.020 0.558 -0.520 -0.428 -0.906 3.876 1.418 4.504 -4.715 Total shielding tensor (ppm): 29.038 1.731 -1.588 0.909 29.757 -4.466 0.557 -3.555 27.049 Diagonalized sT*s matrix: sDSO 23.508 25.513 38.424 iso= 29.148 sPSO 0.637 3.086 -5.325 iso= -0.534 --------------- --------------- --------------- Total 24.145 28.599 33.099 iso= 28.615 -------------- Nucleus 6H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 25.019 1.174 1.068 1.338 30.663 8.342 0.862 8.059 31.765 Paramagnetic contribution to the shielding tensor (ppm): 4.019 0.557 0.519 -0.428 -0.906 -3.876 -1.419 -4.504 -4.715 Total shielding tensor (ppm): 29.038 1.731 1.586 0.910 29.757 4.466 -0.557 3.556 27.050 Diagonalized sT*s matrix: sDSO 23.508 25.514 38.425 iso= 29.149 sPSO 0.637 3.086 -5.325 iso= -0.534 --------------- --------------- --------------- Total 24.145 28.600 33.100 iso= 28.615 -------------- Nucleus 7O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 409.415 4.780 0.000 7.764 387.706 0.000 0.001 -0.000 369.303 Paramagnetic contribution to the shielding tensor (ppm): -51.560 -37.018 0.001 -62.453 -83.871 0.004 0.027 0.035 -91.460 Total shielding tensor (ppm): 357.855 -32.238 0.002 -54.689 303.834 0.004 0.029 0.034 277.843 Diagonalized sT*s matrix: sDSO 369.307 397.730 399.387 iso= 388.808 sPSO -91.464 -118.028 -17.400 iso= -75.631 --------------- --------------- --------------- Total 277.843 279.702 381.988 iso= 313.177 -------------- Nucleus 8H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 40.315 -11.123 0.000 -8.510 27.869 0.000 0.000 -0.000 19.055 Paramagnetic contribution to the shielding tensor (ppm): 1.242 2.839 -0.001 2.146 4.469 0.000 -0.002 -0.002 3.741 Total shielding tensor (ppm): 41.556 -8.284 -0.000 -6.364 32.338 0.000 -0.002 -0.002 22.796 Diagonalized sT*s matrix: sDSO 19.055 22.474 45.710 iso= 29.080 sPSO 3.741 5.822 -0.112 iso= 3.150 --------------- --------------- --------------- Total 22.796 28.297 45.598 iso= 32.230 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C 175.140 23.966 1 H 31.287 7.430 2 H 31.553 8.488 3 H 31.287 7.430 4 C 135.516 57.592 5 H 28.615 6.727 6 H 28.615 6.727 7 O 313.177 103.216 8 H 32.230 20.052 Timings for individual modules: Sum of individual times ... 7.765 sec (= 0.129 min) GTO integral calculation ... 0.470 sec (= 0.008 min) 6.1 % SCF iterations ... 5.588 sec (= 0.093 min) 72.0 % EPR/NMR calculation ... 1.707 sec (= 0.028 min) 22.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 8 seconds 164 msec ¾Ã¾Ã¾«Æ·¹ú²ú99¾Ã¾ÃÏ㽶