***************** * 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 4.2.1 - 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, HFLD Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM 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 SCALAPACK package : Parallel linear algebra routines ----- 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). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : Checking CIS options ... WARNING: CIS/ROCIS methods need fully converged wavefunctions ===> : Setting SCFConvForced true You can overwrite this default with %scf ConvForced false INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = tddft.inp | 1> # ================================================================ | 2> # Orca input file made in Gabedit | 3> # ================================================================ | 4> ! B3LYP | 5> ! PrintBasis 6-31G* | 6> %tddft | 7> nroots 16 # the number of excited states to be calculated. | 8> maxdim 30 # the maximum dimension of the expansion space in the Davidson procedure. | 9> # dcorr n | 10> # n=1-4. The meaning of the four algorithms | 11> # algorithm 1 Is perhaps the best for small systems. May use a | 12> # lot of disk space | 13> # algorithm 2 Stores less integrals | 14> # algorithm 3 Is good if the system is large and only a few | 15> # states are to be made. Safes disk and main memory. | 16> # algorithm 4 Uses only transformed RI integrals. May be the | 17> # fastest for large systems and a larger number of states | 18> # Triplets true : do triplets states | 19> # EWin -3,100 (orbital energy window in Eh) | 20> # Etol 1e-3 the required convergence of the energies of the excited states (in Eh) | 21> # Rtol 1e-5 required convergence on the norm of the residual vectors. | 22> # essential for metal edges. For ligand edges, the contributions are much smaller. | 23> end #tddft | 24> %output | 25> print[p_mos] 1 | 26> end #output | 27> * xyz 0 1 | 28> C -1.146086 -0.437870 -0.094064 | 29> C 0.178165 -0.487611 -0.014914 | 30> N 0.973329 0.738511 0.099595 | 31> O 2.192593 0.576792 0.166707 | 32> O 0.393469 1.822088 0.121448 | 33> H 0.800732 -1.372402 -0.023420 | 34> H -1.724039 -1.352421 -0.178137 | 35> H -1.668160 0.512917 -0.077212 | 36> * | 37> | 38> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.146086 -0.437870 -0.094064 C 0.178165 -0.487611 -0.014914 N 0.973329 0.738511 0.099595 O 2.192593 0.576792 0.166707 O 0.393469 1.822088 0.121448 H 0.800732 -1.372402 -0.023420 H -1.724039 -1.352421 -0.178137 H -1.668160 0.512917 -0.077212 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.165789 -0.827454 -0.177755 1 C 6.0000 0 12.011 0.336683 -0.921451 -0.028183 2 N 7.0000 0 14.007 1.839325 1.395584 0.188207 3 O 8.0000 0 15.999 4.143400 1.089979 0.315031 4 O 8.0000 0 15.999 0.743549 3.443247 0.229503 5 H 1.0000 0 1.008 1.513164 -2.593464 -0.044257 6 H 1.0000 0 1.008 -3.257962 -2.555705 -0.336630 7 H 1.0000 0 1.008 -3.152366 0.969273 -0.145910 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.327546458917 0.00000000 0.00000000 N 2 1 0 1.465869454236 120.95887381 0.00000000 O 3 2 1 1.231771795911 115.55536846 179.97845987 O 3 2 1 1.229168128507 118.87232444 0.00000000 H 2 1 3 1.081904402064 127.16993111 179.98526299 H 1 2 3 1.085127398575 120.28699715 180.02450469 H 1 2 3 1.084823105741 120.79519110 0.09828315 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.508699237409 0.00000000 0.00000000 N 2 1 0 2.770091816586 120.95887381 0.00000000 O 3 2 1 2.327711353760 115.55536846 179.97845987 O 3 2 1 2.322791135423 118.87232444 0.00000000 H 2 1 3 2.044503022985 127.16993111 179.98526299 H 1 2 3 2.050593603722 120.28699715 180.02450469 H 1 2 3 2.050018573600 120.79519110 0.09828315 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type C : 10s4p1d contracted to 3s2p1d pattern {631/31/1} Group 2 Type N : 10s4p1d contracted to 3s2p1d pattern {631/31/1} Group 3 Type O : 10s4p1d contracted to 3s2p1d pattern {631/31/1} Group 4 Type H : 4s contracted to 2s pattern {31} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2N basis set group => 2 Atom 3O basis set group => 3 Atom 4O basis set group => 3 Atom 5H basis set group => 4 Atom 6H basis set group => 4 Atom 7H basis set group => 4 ------------------------- BASIS SET IN INPUT FORMAT ------------------------- # Basis set for element : H NewGTO H S 3 1 18.7311370000 0.0334945995 2 2.8253937000 0.2347269467 3 0.6401217000 0.8137573184 S 1 1 0.1612778000 1.0000000000 end; # Basis set for element : C NewGTO C S 6 1 3047.5249000000 0.0018347002 2 457.3695100000 0.0140373012 3 103.9486900000 0.0688426061 4 29.2101550000 0.2321844206 5 9.2866630000 0.4679413416 6 3.1639270000 0.3623120322 S 3 1 7.8682724000 -0.1193324086 2 1.8812885000 -0.1608542116 3 0.5442493000 1.1434564826 P 3 1 7.8682724000 0.0689990956 2 1.8812885000 0.3164239798 3 0.5442493000 0.7443082524 S 1 1 0.1687144000 1.0000000000 P 1 1 0.1687144000 1.0000000000 D 1 1 0.8000000000 1.0000000000 end; # Basis set for element : N NewGTO N S 6 1 4173.5110000000 0.0018347994 2 627.4579000000 0.0139949958 3 142.9021000000 0.0685869792 4 40.2343300000 0.2322409295 5 12.8202100000 0.4690698576 6 4.3904370000 0.3604548906 S 3 1 11.6263580000 -0.1149610229 2 2.7162800000 -0.1691180337 3 0.7722180000 1.1458522281 P 3 1 11.6263580000 0.0675800232 2 2.7162800000 0.3239071114 3 0.7722180000 0.7408952549 S 1 1 0.2120313000 1.0000000000 P 1 1 0.2120313000 1.0000000000 D 1 1 0.8000000000 1.0000000000 end; # Basis set for element : O NewGTO O S 6 1 5484.6717000000 0.0018310998 2 825.2349500000 0.0139500985 3 188.0469600000 0.0684450927 4 52.9645000000 0.2327142753 5 16.8975700000 0.4701929501 6 5.7996353000 0.3585208619 S 3 1 15.5396160000 -0.1107775038 2 3.5999336000 -0.1480263051 3 1.0137618000 1.1307670390 P 3 1 15.5396160000 0.0708742995 2 3.5999336000 0.3397527978 3 1.0137618000 0.7271585953 S 1 1 0.2700058000 1.0000000000 P 1 1 0.2700058000 1.0000000000 D 1 1 0.8000000000 1.0000000000 end; Checking for AutoStart: The File: tddft.gbw exists Trying to determine its content: ... Fine, the file contains calculation information ... Fine, the calculation information was read ... Fine, the file contains a basis set ... Fine, the basis set was read ... Fine, the file contains a geometry ... Fine, the geometry was read ... Fine, the file contains a set of orbitals ... Fine, the orbitals can be read => possible old guess file was deleted => GBW file was renamed to GES file => GES file is set as startup file => Guess is set to MORead ... now leaving AutoStart ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 87 # of primitive gaussian functions ... 147 # of contracted shells ... 36 # of contracted basis functions ... 76 Highest angular momentum ... 2 Maximum contraction depth ... 6 Integral package used ... LIBINT Integral threshhold Thresh ... 1.000e-10 Primitive cut-off TCut ... 1.000e-11 ------------------------------ INTEGRAL EVALUATION ---------------------------- * One electron integrals 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 Density functional embedding theory .... OFF NL short-range parameter .... 4.800000 General Settings: Integral files IntName .... tddft Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 38 Basis Dimension Dim .... 76 Nuclear Repulsion ENuc .... 166.9946174493 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 .... 1 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 ... 2.940e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.001 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: tddft.ges Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 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) ... 10828 ( 0.0 sec) # of grid points (after weights+screening) ... 10446 ( 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 ... 10446 Total number of batches ... 168 Average number of points per batch ... 62 Average number of grid points per atom ... 1306 Average number of shells per batch ... 27.75 (77.09%) Average number of basis functions per batch ... 60.98 (80.24%) Average number of large shells per batch ... 23.21 (83.65%) Average number of large basis fcns per batch ... 51.34 (84.19%) Maximum spatial batch extension ... 19.07, 20.10, 23.68 au Average spatial batch extension ... 3.92, 4.01, 4.98 au Time for grid setup = 0.058 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -282.94083088 -282.9408308841 0.000043 0.000043 0.000139 0.000005 *** Restarting incremental Fock matrix formation *** 1 -282.94083089 -0.0000000021 0.000045 0.000103 0.000206 0.000006 2 -282.94083083 0.0000000536 0.000100 0.000079 0.000136 0.000004 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 3 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) ... 41242 ( 0.0 sec) # of grid points (after weights+screening) ... 39431 ( 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 0.3 sec Total number of grid points ... 39431 Total number of batches ... 620 Average number of points per batch ... 63 Average number of grid points per atom ... 4929 Average number of shells per batch ... 25.27 (70.20%) Average number of basis functions per batch ... 55.40 (72.89%) Average number of large shells per batch ... 20.73 (82.03%) Average number of large basis fcns per batch ... 45.49 (82.12%) Maximum spatial batch extension ... 18.07, 16.55, 21.64 au Average spatial batch extension ... 2.80, 2.78, 3.14 au Final grid set up in 0.3 sec Final integration ... done ( 0.2 sec) Change in XC energy ... -0.000063027 Integrated number of electrons ... 38.000014135 Previous integrated no of electrons ... 37.998797320 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -282.94089394 Eh -7699.21314 eV Components: Nuclear Repulsion : 166.99461745 Eh 4544.15456 eV Electronic Energy : -449.93551139 Eh -12243.36771 eV One Electron Energy: -716.03218550 Eh -19484.22633 eV Two Electron Energy: 266.09667411 Eh 7240.85862 eV Virial components: Potential Energy : -564.22294944 Eh -15353.28700 eV Kinetic Energy : 281.28205550 Eh 7654.07386 eV Virial Ratio : 2.00589742 DFT components: N(Alpha) : 19.000007067607 electrons N(Beta) : 19.000007067607 electrons N(Total) : 38.000014135214 electrons E(X) : -27.388744227312 Eh E(C) : -1.559500045344 Eh E(XC) : -28.948244272657 Eh DFET-embed. en. : 0.000000000000 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.7072e-08 Tolerance : 1.0000e-06 Last MAX-Density change ... 2.9744e-05 Tolerance : 1.0000e-05 Last RMS-Density change ... 1.4708e-06 Tolerance : 1.0000e-06 Last Orbital Gradient ... 7.9814e-06 Tolerance : 5.0000e-05 Last Orbital Rotation ... 1.9188e-05 Tolerance : 5.0000e-05 **** THE GBW FILE WAS UPDATED (tddft.gbw) **** **** DENSITY FILE WAS UPDATED (tddft.scfp) **** **** ENERGY FILE WAS UPDATED (tddft.en.tmp) **** **** THE GBW FILE WAS UPDATED (tddft.gbw) **** **** DENSITY FILE WAS UPDATED (tddft.scfp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.178168 -521.8645 1 2.0000 -19.177185 -521.8377 2 2.0000 -14.567854 -396.4115 3 2.0000 -10.252046 -278.9724 4 2.0000 -10.226704 -278.2828 5 2.0000 -1.223906 -33.3042 6 2.0000 -1.052293 -28.6343 7 2.0000 -0.842515 -22.9260 8 2.0000 -0.714046 -19.4302 9 2.0000 -0.583825 -15.8867 10 2.0000 -0.545463 -14.8428 11 2.0000 -0.531109 -14.4522 12 2.0000 -0.514953 -14.0126 13 2.0000 -0.476281 -12.9603 14 2.0000 -0.427318 -11.6279 15 2.0000 -0.316687 -8.6175 16 2.0000 -0.308752 -8.4016 17 2.0000 -0.306701 -8.3458 18 2.0000 -0.291835 -7.9412 19 0.0000 -0.091609 -2.4928 20 0.0000 0.015392 0.4188 21 0.0000 0.095847 2.6081 22 0.0000 0.117644 3.2013 23 0.0000 0.139234 3.7887 24 0.0000 0.228048 6.2055 25 0.0000 0.265647 7.2286 26 0.0000 0.295210 8.0331 27 0.0000 0.356379 9.6976 28 0.0000 0.475145 12.9294 29 0.0000 0.505522 13.7560 30 0.0000 0.543363 14.7857 31 0.0000 0.586386 15.9564 32 0.0000 0.598049 16.2738 33 0.0000 0.644934 17.5495 34 0.0000 0.713685 19.4204 35 0.0000 0.737992 20.0818 36 0.0000 0.787009 21.4156 37 0.0000 0.820256 22.3203 38 0.0000 0.849314 23.1110 39 0.0000 0.863850 23.5066 40 0.0000 0.912328 24.8257 41 0.0000 0.937963 25.5233 42 0.0000 0.991880 26.9904 43 0.0000 0.995085 27.0776 44 0.0000 1.025541 27.9064 45 0.0000 1.063362 28.9356 46 0.0000 1.128747 30.7148 47 0.0000 1.196176 32.5496 48 0.0000 1.284310 34.9479 49 0.0000 1.286901 35.0184 50 0.0000 1.365301 37.1517 51 0.0000 1.456475 39.6327 52 0.0000 1.516648 41.2701 53 0.0000 1.616510 43.9875 54 0.0000 1.714784 46.6617 55 0.0000 1.753461 47.7141 56 0.0000 1.788385 48.6644 57 0.0000 1.795922 48.8695 58 0.0000 1.804951 49.1152 59 0.0000 1.897598 51.6363 60 0.0000 1.935514 52.6680 61 0.0000 2.007477 54.6262 62 0.0000 2.067035 56.2469 63 0.0000 2.081628 56.6440 64 0.0000 2.105764 57.3007 65 0.0000 2.174194 59.1628 66 0.0000 2.290961 62.3402 67 0.0000 2.407906 65.5224 68 0.0000 2.489955 67.7551 69 0.0000 2.581747 70.2529 70 0.0000 2.641481 71.8783 71 0.0000 2.678270 72.8794 72 0.0000 2.863858 77.9295 73 0.0000 2.887957 78.5853 74 0.0000 3.049228 82.9737 75 0.0000 3.092387 84.1481 ------------------ MOLECULAR ORBITALS ------------------ 0 1 2 3 4 5 -19.17817 -19.17718 -14.56785 -10.25205 -10.22670 -1.22391 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0C 1s 0.000059 0.000017 0.000022 -0.015798 -0.994933 -0.004712 0C 2s 0.000455 0.000277 0.000356 0.001755 -0.035440 0.011918 0C 1pz 0.000012 0.000012 0.000026 0.000110 -0.000063 0.000747 0C 1px 0.000091 0.000077 0.000357 0.001882 -0.001070 0.008872 0C 1py 0.000123 0.000128 0.000068 -0.000118 0.000062 0.003757 0C 3s 0.000085 -0.005147 0.000219 -0.008824 0.025125 -0.005467 0C 2pz -0.000030 -0.000208 0.000080 -0.000215 0.000108 -0.000023 0C 2px -0.000473 -0.003076 -0.000417 -0.003837 0.001632 -0.008313 0C 2py -0.000023 -0.000327 0.002015 0.000421 0.000184 0.009174 0C 1dz2 0.000186 0.000028 0.000143 -0.000657 0.000730 -0.000292 0C 1dxz -0.000020 -0.000003 0.000002 0.000136 -0.000121 0.000147 0C 1dyz -0.000008 0.000002 -0.000008 -0.000007 -0.000025 0.000064 0C 1dx2y2 -0.000079 -0.000033 0.000113 0.001158 -0.000731 0.000765 0C 1dxy 0.000085 0.000039 0.000191 -0.000111 0.000058 0.001267 1C 1s 0.000025 -0.000031 0.000032 -0.994857 0.016054 -0.026787 1C 2s 0.000439 -0.000127 0.000895 -0.035282 0.002897 0.054936 1C 1pz 0.000020 0.000010 -0.000002 -0.000046 -0.000115 0.003449 1C 1px 0.000266 -0.000030 -0.000072 0.000252 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1dxz -0.004373 0.073944 -0.013324 0.010264 0.013298 -0.036740 1C 1dyz -0.036444 0.011893 0.712194 -0.022458 0.038969 -0.039567 1C 1dx2y2 0.343274 0.507274 0.040617 0.214260 -0.246009 0.086409 1C 1dxy 0.228788 0.202624 -0.044460 -0.269474 0.014771 0.020465 2N 1s -0.017923 0.006922 0.000008 -0.002220 -0.002451 0.011550 2N 2s -0.276000 0.141787 -0.000188 -0.019403 -0.079901 0.331286 2N 1pz 0.005831 -0.005807 -0.071258 -0.003887 -0.002965 -0.011505 2N 1px 0.078218 -0.051261 0.004275 -0.108948 -0.156990 -0.124409 2N 1py 0.016791 -0.051733 0.004092 0.046098 0.129982 -0.068026 2N 3s 1.309758 -0.375981 -0.001885 -0.247610 0.322386 -0.839841 2N 2pz -0.036685 0.072743 -0.753723 -0.099530 0.198503 -0.025196 2N 2px -0.577571 -0.176805 0.044615 0.727427 4.219015 0.243027 2N 2py -0.015663 1.551455 0.030654 -2.780708 -1.168939 -0.721385 2N 1dz2 0.031882 -0.145271 0.036794 0.110551 -0.280194 0.502774 2N 1dxz -0.012416 -0.016275 0.126181 0.011812 0.059470 -0.053108 2N 1dyz -0.003598 0.009161 0.251111 0.013951 -0.008685 -0.044281 2N 1dx2y2 -0.078265 -0.262350 0.004376 0.021980 0.547620 -0.008285 2N 1dxy -0.077551 -0.287752 -0.020696 0.425856 -0.093787 0.032423 3O 1s 0.004870 -0.007068 -0.000066 -0.004267 0.037241 -0.010495 3O 2s -0.224091 0.011606 -0.000001 0.126372 0.337382 0.076997 3O 1pz 0.002766 -0.002202 -0.110608 -0.013896 0.020092 -0.008909 3O 1px 0.035773 -0.062581 0.005993 -0.092043 0.390731 -0.135312 3O 1py 0.010307 0.027491 0.005256 -0.162805 -0.074952 -0.005295 3O 3s 0.428969 0.319934 0.002178 -0.582081 -3.462610 0.071413 3O 2pz -0.011254 -0.021942 0.343744 0.052911 0.069071 0.010060 3O 2px -0.149574 -0.150056 -0.021586 0.316476 1.160995 -0.007265 3O 2py -0.036523 -0.226448 -0.015564 0.654416 -0.067934 0.181906 3O 1dz2 -0.370113 0.184447 -0.065676 -0.082329 -0.222288 -0.186366 3O 1dxz 0.011985 -0.012623 -0.528309 -0.035344 0.017159 -0.000397 3O 1dyz 0.045073 -0.029626 -0.096386 -0.023676 0.015297 0.014051 3O 1dx2y2 -0.349746 0.161578 0.027235 -0.181818 -0.013065 -0.153516 3O 1dxy -0.118146 -0.067876 0.031427 -0.663359 -0.097570 -0.184932 4O 1s 0.002638 0.016790 -0.000056 -0.024414 -0.009898 -0.013737 4O 2s 0.154954 0.194321 -0.000847 -0.268429 -0.298682 -0.087255 4O 1pz 0.009382 0.001952 -0.110207 -0.006064 0.010839 -0.002362 4O 1px 0.086563 -0.122217 0.006773 0.102509 0.168086 0.073882 4O 1py 0.075690 0.176123 0.005164 -0.243469 0.008936 -0.126030 4O 3s -0.675797 -1.350205 0.006553 2.362422 2.077961 0.966271 4O 2pz -0.002228 0.004379 0.326759 -0.004286 -0.070379 -0.005211 4O 2px -0.222896 -0.230837 -0.017869 0.490991 -0.294943 0.168047 4O 2py 0.216524 0.357940 -0.018577 -0.619447 -0.980676 -0.308888 4O 1dz2 -0.134208 0.089247 -0.034706 0.201264 0.300543 -0.115361 4O 1dxz 0.013440 -0.023812 0.052044 -0.023055 -0.054918 0.022875 4O 1dyz 0.040946 0.004903 -0.444572 -0.018548 0.013602 0.015508 4O 1dx2y2 -0.236932 -0.232905 -0.026657 0.007302 -0.544862 0.045336 4O 1dxy 0.254357 -0.001488 0.024383 -0.025778 0.206031 0.133047 5H 1s 0.431939 0.152401 -0.000326 -0.041372 0.067335 0.233879 5H 2s -0.139786 -0.025952 0.001053 0.333439 0.676872 -0.016649 6H 1s 0.502804 -0.035920 -0.000052 -0.115058 0.034153 -0.391156 6H 2s 0.051397 -0.074578 -0.000230 0.014254 0.045260 0.016204 7H 1s 0.021047 -0.232000 0.002205 0.320884 -0.159561 -0.496029 7H 2s -0.064115 0.138047 -0.000329 -0.087749 -0.045288 -0.100400 66 67 68 69 70 71 2.29096 2.40791 2.48996 2.58175 2.64148 2.67827 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0C 1s 0.000021 -0.018043 0.000050 0.034098 0.053090 -0.000039 0C 2s 0.001080 0.020143 -0.000382 0.028640 -0.140520 -0.000121 0C 1pz 0.099720 0.007368 -0.064364 -0.012630 -0.035067 -0.037415 0C 1px -0.005837 0.152727 0.003569 -0.247935 -0.541826 0.002620 0C 1py -0.005181 -0.036485 0.003390 0.051543 -0.028698 0.002000 0C 3s -0.001342 -0.189569 -0.000482 -1.556007 -1.952500 0.001959 0C 2pz 0.216269 0.022769 -0.093461 -0.088737 -0.049411 -0.078404 0C 2px -0.013038 0.291380 0.004990 -0.779916 -1.011841 0.005688 0C 2py -0.010917 0.090879 0.004548 -0.774773 0.247421 0.004174 0C 1dz2 0.083134 -0.185436 -0.026591 0.309073 0.458691 -0.022353 0C 1dxz 0.775385 0.027935 -0.338097 -0.027893 -0.120885 -0.208649 0C 1dyz -0.010694 -0.043758 0.101230 0.009827 -0.041812 0.005396 0C 1dx2y2 -0.048157 0.564758 0.025661 -0.250413 -0.677527 0.013566 0C 1dxy -0.040696 -0.499782 0.012327 0.395435 -0.561845 0.011233 1C 1s 0.000015 -0.032032 0.000017 -0.079118 -0.061057 0.000085 1C 2s -0.000259 -0.389619 0.000245 -0.053544 0.192395 0.000018 1C 1pz -0.125889 0.049411 -0.007857 0.004091 -0.025530 0.012045 1C 1px 0.007847 0.631938 -0.000392 -0.120218 -0.488522 -0.000613 1C 1py 0.006745 0.194526 -0.000016 0.212931 0.088638 -0.000936 1C 3s 0.000889 1.128734 -0.000893 3.381517 1.662751 -0.003141 1C 2pz -0.165425 0.037539 0.097166 0.076482 -0.076257 0.085656 1C 2px 0.011228 -0.060306 -0.006972 -0.155338 -1.183504 -0.004825 1C 2py 0.007934 0.773753 -0.005731 1.626029 -0.059737 -0.005409 1C 1dz2 0.072949 -0.318277 -0.080699 -0.655964 -0.514473 -0.027154 1C 1dxz 0.731373 0.006399 -0.476596 0.090346 0.056822 -0.280361 1C 1dyz -0.064412 0.043058 -0.316705 0.093683 -0.015651 0.026136 1C 1dx2y2 -0.049071 -0.365967 0.013390 -0.079671 0.519643 0.018696 1C 1dxy -0.034502 -0.090321 0.044918 0.462681 -0.577585 0.013542 2N 1s 0.000002 0.047580 -0.000060 0.058373 0.001840 -0.000040 2N 2s -0.000268 0.652284 -0.000607 0.794825 0.066844 -0.000852 2N 1pz -0.102626 0.001238 -0.102794 0.017695 -0.009982 -0.004484 2N 1px 0.006632 -0.000438 0.006424 0.135381 -0.000362 0.000010 2N 1py 0.005639 0.026148 0.005388 0.174607 -0.187351 0.000369 2N 3s 0.000972 -2.027367 0.001808 -2.202820 -0.770662 0.002231 2N 2pz -0.325978 0.067622 -0.358470 0.151917 -0.046278 -0.051375 2N 2px 0.018845 0.964084 0.021023 1.245320 -0.169332 0.002259 2N 2py 0.019213 0.159083 0.017863 1.395438 -0.667478 0.002220 2N 1dz2 -0.033794 0.621893 -0.119194 0.477679 0.126888 0.024789 2N 1dxz -0.034959 -0.036355 -0.606337 -0.090033 -0.024581 0.815021 2N 1dyz -0.317978 -0.076752 -0.569135 -0.042288 -0.027217 -0.676404 2N 1dx2y2 -0.014926 0.434413 0.006733 -0.379155 0.012548 -0.086507 2N 1dxy 0.021630 0.080716 0.068075 -0.285474 -0.229752 -0.001178 3O 1s 0.000003 0.001648 -0.000009 -0.012396 -0.004703 0.000009 3O 2s -0.000144 0.025063 0.000015 0.448786 -0.092471 -0.000452 3O 1pz -0.035455 0.000064 -0.018187 -0.014193 -0.001305 -0.039013 3O 1px 0.002251 0.006447 0.001021 -0.258504 -0.027536 0.002675 3O 1py 0.001920 -0.004966 0.000967 0.035489 0.008226 0.002056 3O 3s 0.000804 -0.163181 0.000388 -0.628437 0.446995 0.000538 3O 2pz 0.166342 -0.004219 0.319420 0.007841 0.002056 -0.231070 3O 2px -0.010628 0.006696 -0.019840 0.314849 -0.140049 0.013947 3O 2py -0.009189 -0.094402 -0.016666 -0.215327 0.204843 0.012347 3O 1dz2 -0.010862 -0.113750 -0.038543 0.084948 0.000077 0.076530 3O 1dxz -0.220688 0.019817 -0.602197 -0.017900 -0.022299 0.659806 3O 1dyz 0.138013 0.033965 0.285375 0.005754 -0.013562 0.055890 3O 1dx2y2 0.021196 -0.109219 0.052582 -0.194947 -0.103603 -0.037607 3O 1dxy 0.003569 0.275935 0.013993 0.052558 -0.305473 -0.038868 4O 1s 0.000021 -0.024713 0.000021 0.008221 -0.004366 -0.000001 4O 2s 0.000305 0.252233 -0.000433 -0.006008 -0.234153 0.000263 4O 1pz -0.043469 -0.008260 -0.022665 0.004211 0.000373 0.037469 4O 1px 0.002566 0.119462 0.001275 0.019368 -0.015858 -0.002311 4O 1py 0.002504 -0.292723 0.001481 0.055591 0.025058 -0.002073 4O 3s -0.002206 0.563725 0.000259 -0.098486 0.830947 -0.000775 4O 2pz 0.265877 -0.000405 0.222798 -0.035474 0.008311 0.289746 4O 2px -0.016789 0.106916 -0.013626 -0.438421 0.361692 -0.018022 4O 2py -0.013495 -0.139885 -0.011925 -0.155575 -0.269319 -0.015015 4O 1dz2 -0.008716 0.021593 0.023646 -0.033098 -0.096114 -0.036094 4O 1dxz 0.296277 0.005632 0.394949 0.015525 0.005499 0.266946 4O 1dyz -0.439137 -0.014559 -0.205061 0.046510 -0.016533 -0.699508 4O 1dx2y2 -0.042019 0.164432 -0.035561 -0.238203 0.152168 -0.053821 4O 1dxy 0.011528 -0.052616 -0.008514 0.497226 -0.269378 0.029252 5H 1s 0.000016 -0.228592 0.000111 -0.026883 -0.329393 0.000340 5H 2s -0.000817 0.218207 0.000192 0.213121 0.231643 -0.000161 6H 1s 0.000502 0.348128 -0.000323 -0.178164 0.312934 -0.000274 6H 2s 0.000513 0.063152 -0.000328 -0.177346 -0.053030 -0.000005 7H 1s -0.000116 -0.114123 0.000593 0.368967 -0.234848 0.000128 7H 2s 0.000496 0.084901 -0.000297 0.130986 0.001282 -0.000090 72 73 74 75 2.86386 2.88796 3.04923 3.09239 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- 0C 1s -0.009534 -0.024068 -0.025954 -0.005837 0C 2s -0.183295 0.031647 0.231502 -0.019687 0C 1pz -0.007294 0.008552 0.025455 0.005019 0C 1px -0.070209 0.167564 0.464452 0.046386 0C 1py -0.056619 -0.034101 -0.060820 0.040037 0C 3s 0.742015 -0.194453 1.528237 0.447187 0C 2pz 0.044960 0.012268 0.045587 0.021036 0C 2px 0.285598 0.062171 0.713874 0.295659 0C 2py 0.521571 0.161442 0.031282 0.051531 0C 1dz2 -0.052976 -0.170496 -0.172555 -0.019120 0C 1dxz -0.006852 0.025140 0.023907 0.024840 0C 1dyz 0.003156 -0.001416 -0.026069 0.017437 0C 1dx2y2 -0.106029 0.200570 0.386045 0.087737 0C 1dxy -0.114246 -0.104723 -0.345619 0.325612 1C 1s 0.023952 0.013340 0.032450 -0.018590 1C 2s 0.070550 -0.155039 -0.046609 0.137865 1C 1pz -0.016278 0.006940 0.016073 0.017323 1C 1px -0.157745 0.111215 0.228963 0.144687 1C 1py -0.121817 0.002871 0.036931 0.157313 1C 3s -0.926491 -0.440560 -1.689629 -0.651389 1C 2pz -0.021399 -0.037156 0.051133 0.011524 1C 2px 0.247612 -0.894860 1.121058 0.265317 1C 2py -0.691036 0.339828 -0.342571 -0.091437 1C 1dz2 0.096163 0.120297 0.209916 -0.079620 1C 1dxz -0.011875 -0.046655 -0.089554 0.038367 1C 1dyz -0.039721 -0.002598 0.001462 0.050376 1C 1dx2y2 0.232432 -0.380800 -0.788990 -0.067380 1C 1dxy -0.296616 -0.187785 -0.337252 0.634104 2N 1s -0.096365 -0.007162 -0.022421 -0.005991 2N 2s 0.540581 -0.098599 0.045145 0.118511 2N 1pz 0.038639 0.017281 -0.000646 0.022788 2N 1px 0.314820 0.742186 -0.254589 0.265499 2N 1py 0.357379 -0.539513 0.284461 0.118519 2N 3s 5.129534 0.262807 0.824038 0.441480 2N 2pz 0.088440 0.073071 -0.044481 -0.030386 2N 2px 0.537739 3.386121 -0.949721 -0.048816 2N 2py 1.026920 -2.571493 0.268708 -0.513901 2N 1dz2 -0.794700 -0.045826 -0.199827 -0.109452 2N 1dxz 0.093098 0.037342 -0.071394 0.006925 2N 1dyz 0.056141 -0.001615 0.015095 -0.097091 2N 1dx2y2 0.206187 0.342100 -0.835089 0.809570 2N 1dxy -0.107926 0.200784 -0.767389 -1.027368 3O 1s 0.047228 0.036704 -0.014834 0.030222 3O 2s 0.655589 0.953778 0.046720 -0.115526 3O 1pz 0.009114 -0.000655 -0.006235 0.019236 3O 1px 0.160667 0.001327 -0.137528 0.307845 3O 1py -0.016385 -0.012993 0.043436 0.002132 3O 3s -2.946638 -3.993812 0.530877 -0.506781 3O 2pz 0.079269 0.130541 0.004884 0.038365 3O 2px 1.673540 2.031362 -0.222960 0.395416 3O 2py -0.461541 0.081753 0.352916 0.258716 3O 1dz2 0.505135 0.451300 -0.042634 0.166984 3O 1dxz -0.083645 -0.094028 -0.024933 -0.071216 3O 1dyz 0.020275 0.000999 -0.039331 -0.013460 3O 1dx2y2 -0.804187 -0.762092 0.070214 -0.508244 3O 1dxy 0.390967 0.038273 -0.633631 -0.400204 4O 1s 0.040299 -0.037884 0.038673 0.009416 4O 2s 0.724449 -0.982607 -0.016926 -0.141728 4O 1pz 0.001746 0.000337 0.005351 0.007329 4O 1px -0.040785 0.000826 -0.177110 -0.011608 4O 1py 0.079945 0.004102 0.305835 0.150755 4O 3s -3.042434 4.075517 -1.200224 0.163767 4O 2pz 0.017645 -0.061853 0.016657 0.029467 4O 2px -0.952303 0.693695 -0.268845 0.349102 4O 2py 1.438403 -1.964025 0.624415 0.146452 4O 1dz2 0.475191 -0.467406 0.230505 0.042312 4O 1dxz 0.009348 -0.017476 0.013263 0.019847 4O 1dyz -0.023409 0.040850 -0.003935 -0.060245 4O 1dx2y2 0.395925 -0.610295 0.213001 0.675443 4O 1dxy 0.672185 -0.561949 0.464273 -0.325110 5H 1s -0.088427 0.012973 -0.228674 0.204629 5H 2s -0.145164 0.411152 -0.070083 -0.094614 6H 1s 0.040137 0.056587 0.115955 -0.102545 6H 2s 0.161043 0.071566 -0.025669 0.102448 7H 1s -0.164769 -0.067033 -0.094399 0.083996 7H 2s -0.199343 -0.026384 0.011560 0.007844 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.311047 1 C : 0.057888 2 N : 0.429740 3 O : -0.367666 4 O : -0.382498 5 H : 0.187621 6 H : 0.180289 7 H : 0.205673 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.288200 s : 3.288200 pz : 0.897019 p : 2.993421 px : 1.027069 py : 1.069334 dz2 : 0.003787 d : 0.029426 dxz : 0.005577 dyz : 0.000141 dx2y2 : 0.008298 dxy : 0.011623 1 C s : 3.155548 s : 3.155548 pz : 1.033932 p : 2.743086 px : 0.882734 py : 0.826421 dz2 : 0.004080 d : 0.043478 dxz : 0.005452 dyz : 0.002506 dx2y2 : 0.009644 dxy : 0.021796 2 N s : 3.319773 s : 3.319773 pz : 1.147107 p : 3.097743 px : 0.952952 py : 0.997684 dz2 : 0.006119 d : 0.152744 dxz : 0.026978 dyz : 0.018029 dx2y2 : 0.046054 dxy : 0.055565 3 O s : 3.923177 s : 3.923177 pz : 1.409103 p : 4.406759 px : 1.149095 py : 1.848561 dz2 : 0.004441 d : 0.037730 dxz : 0.011811 dyz : 0.000257 dx2y2 : 0.012672 dxy : 0.008548 4 O s : 3.926115 s : 3.926115 pz : 1.432432 p : 4.418228 px : 1.688015 py : 1.297780 dz2 : 0.004431 d : 0.038156 dxz : 0.002496 dyz : 0.009558 dx2y2 : 0.009521 dxy : 0.012150 5 H s : 0.812379 s : 0.812379 6 H s : 0.819711 s : 0.819711 7 H s : 0.794327 s : 0.794327 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.200197 1 C : -0.103660 2 N : 0.251415 3 O : -0.210797 4 O : -0.218186 5 H : 0.158803 6 H : 0.156308 7 H : 0.166314 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.994495 s : 2.994495 pz : 0.900542 p : 3.142413 px : 1.116432 py : 1.125438 dz2 : 0.006068 d : 0.063289 dxz : 0.010324 dyz : 0.000227 dx2y2 : 0.020789 dxy : 0.025881 1 C s : 2.949394 s : 2.949394 pz : 1.021813 p : 3.053966 px : 1.073735 py : 0.958418 dz2 : 0.008843 d : 0.100300 dxz : 0.010911 dyz : 0.004616 dx2y2 : 0.026143 dxy : 0.049788 2 N s : 3.027408 s : 3.027408 pz : 1.092887 p : 3.358251 px : 1.122112 py : 1.143252 dz2 : 0.017989 d : 0.362925 dxz : 0.055119 dyz : 0.036710 dx2y2 : 0.114798 dxy : 0.138309 3 O s : 3.612026 s : 3.612026 pz : 1.404793 p : 4.519741 px : 1.293721 py : 1.821227 dz2 : 0.010819 d : 0.079030 dxz : 0.019104 dyz : 0.000497 dx2y2 : 0.032549 dxy : 0.016061 4 O s : 3.609752 s : 3.609752 pz : 1.429343 p : 4.529103 px : 1.695772 py : 1.403988 dz2 : 0.010867 d : 0.079331 dxz : 0.004413 dyz : 0.015105 dx2y2 : 0.022033 dxy : 0.026913 5 H s : 0.841197 s : 0.841197 6 H s : 0.843692 s : 0.843692 7 H s : 0.833686 s : 0.833686 ***************************** * 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 6.3110 6.0000 -0.3110 3.8321 3.8321 -0.0000 1 C 5.9421 6.0000 0.0579 3.7853 3.7853 -0.0000 2 N 6.5703 7.0000 0.4297 3.9637 3.9637 -0.0000 3 O 8.3677 8.0000 -0.3677 1.9001 1.9001 -0.0000 4 O 8.3825 8.0000 -0.3825 1.9292 1.9292 0.0000 5 H 0.8124 1.0000 0.1876 0.9318 0.9318 0.0000 6 H 0.8197 1.0000 0.1803 0.9343 0.9343 0.0000 7 H 0.7943 1.0000 0.2057 0.9373 0.9373 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.9048 B( 0-C , 6-H ) : 0.9239 B( 0-C , 7-H ) : 0.9095 B( 1-C , 2-N ) : 0.8894 B( 1-C , 5-H ) : 0.9165 B( 2-N , 3-O ) : 1.5075 B( 2-N , 4-O ) : 1.5443 B( 3-O , 4-O ) : 0.2834 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 2 sec Total time .... 2.633 sec Sum of individual times .... 2.504 sec ( 95.1%) Fock matrix formation .... 2.102 sec ( 79.8%) XC integration .... 0.435 sec ( 20.7% of F) Basis function eval. .... 0.188 sec ( 43.2% of XC) Density eval. .... 0.075 sec ( 17.2% of XC) XC-Functional eval. .... 0.058 sec ( 13.3% of XC) XC-Potential eval. .... 0.096 sec ( 22.2% of XC) Diagonalization .... 0.001 sec ( 0.0%) Density matrix formation .... 0.000 sec ( 0.0%) Population analysis .... 0.001 sec ( 0.0%) Initial guess .... 0.001 sec ( 0.0%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.001 sec ( 0.0%) Grid generation .... 0.398 sec ( 15.1%) ------------------------------------------------------------------------------ ORCA TD-DFT/TDA CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... tddft.gbw CI-vector output ... tddft.cis Tamm-Dancoff approximation ... operative CIS-Integral strategy ... AO-integrals Integral handling ... AO integral Direct Max. core memory used ... 512 MB Reference state ... RHF Generation of triplets ... off Follow IRoot ... off Number of operators ... 1 Orbital ranges used for CIS calculation: Operator 0: Orbitals 5... 18 to 19... 75 XAS localization array: Operator 0: Orbitals -1... -1 ------------------- XC-INTEGRATION GRID ------------------- General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 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) ... 4886 ( 0.0 sec) # of grid points (after weights+screening) ... 4726 ( 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 ... 4726 Total number of batches ... 76 Average number of points per batch ... 62 Average number of grid points per atom ... 591 Average number of shells per batch ... 29.48 (81.89%) Average number of basis functions per batch ... 64.57 (84.96%) Average number of large shells per batch ... 25.16 (85.33%) Average number of large basis fcns per batch ... 55.21 (85.50%) Maximum spatial batch extension ... 15.93, 19.51, 27.71 au Average spatial batch extension ... 4.86, 5.04, 7.24 au --------------- TD-DFT XC SETUP --------------- DFT calculation ... on Name of the grid file ... tddft.grid_cis.tmp Exchange functional (TD-DFT) ... B88 X-Alpha parameter XAlpha (TD-DFT) ... 0.666667 Becke's b parameter XBeta (TD-DFT) ... 0.004200 Correlation functional (TD-DFT) ... LYP LDA part of GGA corr. LDAOpt (TD-DFT) ... VWN-5 Hybrid DFT ... on Exchange mixing (TD-DFT) ... 0.200 GGA exch. scaling (TD-DFT) ... 0.720 GGA corr. scaling (TD-DFT) ... 0.810 Building densities ... done Calculating rho(r) on the grid ... done Building xc-kernel on the grid ... done *** TD-DFT CALCULATION INITIALIZED *** ------------------------ DAVIDSON-DIAGONALIZATION ------------------------ Dimension of the eigenvalue problem ... 798 Number of roots to be determined ... 16 Maximum size of the expansion space ... 480 Maximum number of iterations ... 100 Convergence tolerance for the residual ... 1.000e-06 Convergence tolerance for the energies ... 1.000e-06 Orthogonality tolerance ... 1.000e-14 Level Shift ... 0.000e+00 Constructing the preconditioner ... o.k. Building the initial guess ... o.k. Number of trial vectors determined ... 480 ****Iteration 0**** Memory handling for direct AO based CIS: Memory per vector needed ... 1 MB Memory needed ... 8 MB Memory available ... 512 MB Number of vectors per batch ... 512 Number of batches ... 1 Time for densities: 0.006 Using LibInt in JK Direct Time for J+K (Direct): 9.564 Time for XC-Integration: 0.732 Time for Sigma-Completion: 0.022 Size of expansion space: 48 Lowest Energy : 0.137135460041 Maximum Energy change : 0.384278861374 (vector 15) Maximum residual norm : 0.019400914238 ****Iteration 1**** Time for densities: 0.002 Using LibInt in JK Direct Time for J+K (Direct): 2.370 Time for XC-Integration: 0.242 Time for Sigma-Completion: 0.008 Size of expansion space: 64 Lowest Energy : 0.136685581570 Maximum Energy change : 0.017004069615 (vector 8) Maximum residual norm : 0.000518377289 ****Iteration 2**** Time for densities: 0.002 Using LibInt in JK Direct Time for J+K (Direct): 2.359 Time for XC-Integration: 0.237 Time for Sigma-Completion: 0.007 Size of expansion space: 80 Lowest Energy : 0.136684650756 Maximum Energy change : 0.000646336297 (vector 9) Maximum residual norm : 0.000010763724 ****Iteration 3**** Time for densities: 0.002 Using LibInt in JK Direct Time for J+K (Direct): 2.409 Time for XC-Integration: 0.253 Time for Sigma-Completion: 0.008 Size of expansion space: 96 Lowest Energy : 0.136684649786 Maximum Energy change : 0.000009722189 (vector 9) Maximum residual norm : 0.000000058468 *** CONVERGENCE OF RESIDUAL NORM REACHED *** Storing the converged CI vectors ... tddft.cis1 *** DAVIDSON DONE *** Total time for solving the CIS problem: 18.475sec ------------------------------------ TD-DFT/TDA EXCITED STATES (SINGLETS) ------------------------------------ the weight of the individual excitations are printed if larger than 1.0e-02 STATE 1: E= 0.136685 au 3.719 eV 29998.8 cm**-1 18a -> 19a : 0.980644 (c= -0.99027476) 18a -> 20a : 0.018635 (c= 0.13650858) STATE 2: E= 0.153394 au 4.174 eV 33666.1 cm**-1 17a -> 19a : 0.982142 (c= -0.99103078) 17a -> 20a : 0.016177 (c= 0.12718738) STATE 3: E= 0.220087 au 5.989 eV 48303.6 cm**-1 15a -> 19a : 0.585744 (c= 0.76533912) 15a -> 20a : 0.078848 (c= -0.28079964) 16a -> 19a : 0.291104 (c= -0.53954022) 16a -> 20a : 0.013583 (c= -0.11654599) STATE 4: E= 0.237085 au 6.451 eV 52034.2 cm**-1 15a -> 19a : 0.274453 (c= -0.52388257) 16a -> 19a : 0.453107 (c= -0.67313230) 16a -> 20a : 0.230657 (c= -0.48026794) STATE 5: E= 0.257394 au 7.004 eV 56491.6 cm**-1 18a -> 19a : 0.018585 (c= 0.13632744) 18a -> 20a : 0.974517 (c= 0.98717644) STATE 6: E= 0.268635 au 7.310 eV 58958.5 cm**-1 17a -> 19a : 0.016140 (c= -0.12704425) 17a -> 20a : 0.968990 (c= -0.98437301) STATE 7: E= 0.285629 au 7.772 eV 62688.2 cm**-1 14a -> 19a : 0.980525 (c= -0.99021485) STATE 8: E= 0.319564 au 8.696 eV 70136.2 cm**-1 15a -> 20a : 0.116331 (c= 0.34107400) 16a -> 19a : 0.138904 (c= -0.37269859) 16a -> 20a : 0.586108 (c= 0.76557705) 17a -> 21a : 0.031774 (c= 0.17825236) 17a -> 22a : 0.012428 (c= 0.11147957) 17a -> 27a : 0.012826 (c= 0.11325069) 18a -> 25a : 0.038445 (c= -0.19607350) STATE 9: E= 0.331000 au 9.007 eV 72646.0 cm**-1 13a -> 19a : 0.977234 (c= 0.98855144) STATE 10: E= 0.344213 au 9.367 eV 75546.0 cm**-1 11a -> 19a : 0.041097 (c= -0.20272471) 15a -> 19a : 0.075305 (c= 0.27441743) 15a -> 20a : 0.637551 (c= 0.79846762) 16a -> 20a : 0.085206 (c= -0.29190049) 17a -> 23a : 0.021402 (c= 0.14629522) 18a -> 21a : 0.054075 (c= 0.23254138) STATE 11: E= 0.351657 au 9.569 eV 77179.8 cm**-1 15a -> 20a : 0.030839 (c= 0.17561112) 18a -> 21a : 0.867523 (c= -0.93140922) 18a -> 22a : 0.081949 (c= 0.28626678) STATE 12: E= 0.356076 au 9.689 eV 78149.5 cm**-1 15a -> 21a : 0.850757 (c= -0.92236471) 15a -> 22a : 0.021463 (c= 0.14650371) 16a -> 21a : 0.107291 (c= 0.32755299) STATE 13: E= 0.368984 au 10.041 eV 80982.6 cm**-1 15a -> 21a : 0.106921 (c= 0.32698803) 16a -> 21a : 0.804068 (c= 0.89669849) 16a -> 22a : 0.065669 (c= -0.25626034) STATE 14: E= 0.369071 au 10.043 eV 81001.8 cm**-1 17a -> 21a : 0.875061 (c= 0.93544685) 17a -> 22a : 0.026194 (c= -0.16184517) 18a -> 22a : 0.018185 (c= -0.13485236) 18a -> 23a : 0.045607 (c= 0.21355721) STATE 15: E= 0.370485 au 10.081 eV 81312.1 cm**-1 12a -> 19a : 0.892969 (c= -0.94497050) 13a -> 20a : 0.019647 (c= 0.14016855) 14a -> 20a : 0.041793 (c= -0.20443386) 15a -> 22a : 0.016089 (c= 0.12684309) STATE 16: E= 0.373624 au 10.167 eV 82001.0 cm**-1 15a -> 20a : 0.021880 (c= -0.14791876) 17a -> 21a : 0.033054 (c= 0.18180820) 18a -> 21a : 0.064020 (c= 0.25302182) 18a -> 22a : 0.715393 (c= 0.84580903) 18a -> 23a : 0.132836 (c= -0.36446658) ----------------------------- TD-DFT/TDA-EXCITATION SPECTRA ----------------------------- Center of mass = ( 1.0547, 0.9152, 0.1142) Calculating the Dipole integrals ... done Transforming integrals ... done Calculating the Linear Momentum integrals ... done Transforming integrals ... done Calculating angular momentum integrals ... done Transforming integrals ... done ----------------------------------------------------------------------------- ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS ----------------------------------------------------------------------------- State Energy Wavelength fosc T2 TX TY TZ (cm-1) (nm) (au**2) (au) (au) (au) ----------------------------------------------------------------------------- 1 29998.8 333.3 0.000005867 0.00006 0.00070 0.00073 -0.00796 2 33666.1 297.0 0.000014040 0.00014 0.00070 0.00063 -0.01168 3 48303.6 207.0 0.160048855 1.09081 0.77743 0.69227 0.08465 4 52034.2 192.2 0.141558269 0.89562 -0.94381 -0.03478 -0.06024 5 56491.6 177.0 0.000029255 0.00017 -0.00217 -0.00097 0.01284 6 58958.5 169.6 0.000020427 0.00011 0.00040 -0.00001 0.01067 7 62688.2 159.5 0.000250039 0.00131 0.00305 0.00223 -0.03604 8 70136.2 142.6 0.095098176 0.44638 -0.50783 0.43407 -0.00852 9 72646.0 137.7 0.002094623 0.00949 -0.00700 -0.00473 0.09706 10 75546.0 132.4 0.363389313 1.58357 1.25398 -0.07628 0.07269 11 77179.8 129.6 0.036200328 0.15441 0.37232 0.12218 0.02934 12 78149.5 128.0 0.000736614 0.00310 -0.00380 0.00300 -0.05549 13 80982.6 123.5 0.000164425 0.00067 0.02555 0.00112 -0.00378 14 81001.8 123.5 0.079610310 0.32356 0.56755 0.01210 0.03600 15 81312.1 123.0 0.003601004 0.01458 -0.00721 -0.00645 0.12036 16 82001.0 121.9 0.027572036 0.11069 -0.27989 -0.17788 -0.02668 ----------------------------------------------------------------------------- ABSORPTION SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS ----------------------------------------------------------------------------- State Energy Wavelength fosc P2 PX PY PZ (cm-1) (nm) (au**2) (au) (au) (au) ----------------------------------------------------------------------------- 1 29998.8 333.3 0.000002122 0.00000 0.00004 0.00006 -0.00066 2 33666.1 297.0 0.000970371 0.00022 -0.00095 -0.00077 0.01489 3 48303.6 207.0 0.025194068 0.00832 -0.09046 -0.00984 -0.00611 4 52034.2 192.2 0.035352523 0.01257 -0.07362 0.08458 -0.00004 5 56491.6 177.0 0.000014609 0.00001 0.00011 0.00016 -0.00237 6 58958.5 169.6 0.000038957 0.00002 -0.00037 -0.00030 0.00393 7 62688.2 159.5 0.000061538 0.00003 -0.00044 -0.00033 0.00511 8 70136.2 142.6 0.025645225 0.01229 -0.09360 0.05937 -0.00262 9 72646.0 137.7 0.001065225 0.00053 0.00140 0.00129 -0.02292 10 75546.0 132.4 0.038681254 0.01997 -0.12312 -0.06849 -0.01107 11 77179.8 129.6 0.015415666 0.00813 -0.06843 -0.05827 -0.00731 12 78149.5 128.0 0.001361469 0.00073 -0.00076 -0.00098 0.02694 13 80982.6 123.5 0.000082595 0.00005 -0.00448 -0.00148 -0.00484 14 81001.8 123.5 0.022821331 0.01263 -0.10560 -0.03759 -0.00839 15 81312.1 123.0 0.002090637 0.00116 0.00209 0.00177 -0.03398 16 82001.0 121.9 0.012067168 0.00676 0.07982 0.01886 0.00603 ------------------------------------------------------------------- CD SPECTRUM ------------------------------------------------------------------- State Energy Wavelength R MX MY MZ (cm-1) (nm) (1e40*cgs) (au) (au) (au) ------------------------------------------------------------------- 1 29998.8 333.3 0.04993 0.19955 0.22005 0.02432 2 33666.1 297.0 0.00509 -0.37042 0.26456 -0.00889 3 48303.6 207.0 -0.11959 -0.00515 -0.00426 0.07917 4 52034.2 192.2 -0.07812 0.00454 0.00379 -0.07052 5 56491.6 177.0 -0.04513 0.04780 0.09419 0.00777 6 58958.5 169.6 0.13030 0.40601 -0.27824 0.01048 7 62688.2 159.5 0.12674 0.27706 0.15844 0.02581 8 70136.2 142.6 -0.08995 -0.01019 -0.00908 0.16700 9 72646.0 137.7 0.15622 -0.32990 0.11498 -0.01477 10 75546.0 132.4 0.15967 -0.01878 -0.01741 0.31034 11 77179.8 129.6 -0.00097 0.01685 0.01455 -0.27442 12 78149.5 128.0 -0.73053 0.22768 -0.07048 0.00852 13 80982.6 123.5 -0.58579 -0.04821 -0.02288 -0.00400 14 81001.8 123.5 0.52228 0.00181 0.00080 0.00192 15 81312.1 123.0 0.02385 0.33603 0.78248 0.06251 16 82001.0 121.9 0.05535 -0.00023 -0.00080 0.00337 Total run time: 18.655 sec *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR *** ----------------------- CIS/TD-DFT TOTAL ENERGY ----------------------- E(SCF) = -282.940893937 Eh DE(CIS) = 0.136684650 Eh (Root 1) ----------------------------- --------- E(tot) = -282.804209287 Eh ------------------------- -------------------- FINAL SINGLE POINT ENERGY -282.804209287249 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... tddft.gbw Electron density file ... tddft.scfp The origin for moment calculation is the CENTER OF MASS = ( 1.054660, 0.915191 0.114217) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 2.94413 2.29181 0.30415 Nuclear contribution : -3.97802 -3.41568 -0.42896 ----------------------------------------- Total Dipole Moment : -1.03389 -1.12386 -0.12480 ----------------------------------------- Magnitude (a.u.) : 1.53218 Magnitude (Debye) : 3.89449 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.392228 0.155592 0.111401 Rotational constants in MHz : 11758.689621 4664.539171 3339.712965 Dipole components along the rotational axes: x,y,z [a.u.] : -1.454342 0.482139 -0.000960 x,y,z [Debye]: -3.696643 1.225501 -0.002440 Timings for individual modules: Sum of individual times ... 21.480 sec (= 0.358 min) GTO integral calculation ... 0.167 sec (= 0.003 min) 0.8 % SCF iterations ... 2.646 sec (= 0.044 min) 12.3 % CIS module ... 18.667 sec (= 0.311 min) 86.9 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 21 seconds 613 msec