************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 18:44:52 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 3.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.08403986 Isotope 1 1 : 0.00000000 0.00000000 -2.91596014 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 139 109 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.9159601395 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0840398605 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.468825 0.000000 1.000000 0.000000 IC 2.468825 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 204704.30 MHz ( 6.828200 cm-1) @ Nuclear repulsion energy : 5.666666666667 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 48 25 25 11 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H s 4 5 H pz 7 6 H pz 10 7 H pz 13 8 H dxx 14 9 H dyy 17 10 H dzz 19 11 H dxx 20 12 H dyy 23 13 H dzz 25 14 H fxxz 28 15 H fyyz 33 16 H fzzz 35 17 Cl s 36 18 Cl s 37 19 Cl s 38 20 Cl s 39 21 Cl s 40 22 Cl s 41 23 Cl pz 44 24 Cl pz 47 25 Cl pz 50 26 Cl pz 53 27 Cl pz 56 28 Cl dxx 57 29 Cl dyy 60 30 Cl dzz 62 31 Cl dxx 63 32 Cl dyy 66 33 Cl dzz 68 34 Cl dxx 69 35 Cl dyy 72 36 Cl dzz 74 37 Cl fxxz 77 38 Cl fyyz 82 39 Cl fzzz 84 40 Cl fxxz 87 41 Cl fyyz 92 42 Cl fzzz 94 43 Cl g500 95 44 Cl g500 98 45 Cl g500 100 46 Cl g500 105 47 Cl g500 107 48 Cl g500 109 Symmetry B1 ( 2) 49 H px 5 50 H px 8 51 H px 11 52 H dxz 16 53 H dxz 22 54 H fxxx 26 55 H fxyy 29 56 H fxzz 31 57 Cl px 42 58 Cl px 45 59 Cl px 48 60 Cl px 51 61 Cl px 54 62 Cl dxz 59 63 Cl dxz 65 64 Cl dxz 71 65 Cl fxxx 75 66 Cl fxyy 78 67 Cl fxzz 80 68 Cl fxxx 85 69 Cl fxyy 88 70 Cl fxzz 90 71 Cl g500 97 72 Cl g500 102 73 Cl g500 104 Symmetry B2 ( 3) 74 H py 6 75 H py 9 76 H py 12 77 H dyz 18 78 H dyz 24 79 H fxxy 27 80 H fyyy 32 81 H fyzz 34 82 Cl py 43 83 Cl py 46 84 Cl py 49 85 Cl py 52 86 Cl py 55 87 Cl dyz 61 88 Cl dyz 67 89 Cl dyz 73 90 Cl fxxy 76 91 Cl fyyy 81 92 Cl fyzz 83 93 Cl fxxy 86 94 Cl fyyy 91 95 Cl fyzz 93 96 Cl g500 99 97 Cl g500 106 98 Cl g500 108 Symmetry A2 ( 4) 99 H dxy 15 100 H dxy 21 101 H fxyz 30 102 Cl dxy 58 103 Cl dxy 64 104 Cl dxy 70 105 Cl fxyz 79 106 Cl fxyz 89 107 Cl g500 96 108 Cl g500 101 109 Cl g500 103 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.48728251 -3.78029483 -12.60970625 Time used in DERHAM is 0.20 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120169 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 2.91 seconds Total CPU time used in HERMIT: 3.44 seconds Total wall time used in HERMIT: 0.88 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884272 -10.684478 -8.072416 -2.428069 -0.677169 -0.313686 -0.222224 -0.172936 -0.020898 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 18:44:53 2020 Host name : nazare095.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.87 seconds WALL time used in FORMSUP is 0.29 seconds @ 1 -460.004376573 1.41D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004207 @ MULPOP H 0.10; Cl -0.10; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.066183011 2.62D-01 -6.18D-02 5 2 2 0 Virial theorem: -V/T = 1.999654 @ MULPOP H 0.19; Cl -0.19; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.070599886 7.97D-02 -4.42D-03 5 2 2 0 Virial theorem: -V/T = 2.000996 @ MULPOP H 0.18; Cl -0.18; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.071129738 2.21D-02 -5.30D-04 5 2 2 0 Virial theorem: -V/T = 2.000599 @ MULPOP H 0.20; Cl -0.20; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.071226890 6.59D-03 -9.72D-05 5 2 2 0 Virial theorem: -V/T = 2.000639 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 6 -460.071236492 1.60D-03 -9.60D-06 5 2 2 0 Virial theorem: -V/T = 2.000646 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 7 -460.071236884 2.93D-04 -3.92D-07 5 2 2 0 Virial theorem: -V/T = 2.000648 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 8 -460.071236898 7.42D-05 -1.35D-08 5 2 2 0 Virial theorem: -V/T = 2.000648 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 9 -460.071236899 1.14D-05 -8.01D-10 5 2 2 0 Virial theorem: -V/T = 2.000648 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 10 -460.071236899 1.15D-06 -1.46D-11 5 2 2 0 Virial theorem: -V/T = 2.000648 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 11 -460.071236899 3.14D-07 -2.84D-13 5 2 2 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -460.071236898634 3.14D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.85867317 -10.57928989 -8.04591171 -1.07573003 -0.55971395 0.04518503 0.23761140 0.25307587 0.36496595 0.52279277 0.64729543 0.93761370 0.97881056 1.11642983 1.43454217 1.47807642 1.48423827 1.50912656 2.05969066 2.18330944 2.24100859 2.43275051 2.51765841 3.09881764 3.33126053 2 B1 -8.04458607 -0.46968069 0.30144828 0.42688977 0.73034954 1.14005139 1.43597510 1.56404388 1.67617291 1.94332996 2.31150834 2.71735469 3.92437542 4.02340019 4.13225028 4.30015083 4.49346094 4.61928294 6.00857060 6.22584417 6.93235971 8.57987180 3 B2 -8.04458607 -0.46968069 0.30144828 0.42688977 0.73034954 1.14005139 1.43597510 1.56404388 1.67617291 1.94332996 2.31150834 2.71735469 3.92437542 4.02340019 4.13225028 4.30015083 4.49346094 4.61928294 6.00857060 6.22584417 6.93235971 8.57987180 4 A2 0.52279277 1.47807642 1.50912656 2.18330944 3.94043167 3.94564160 4.01819567 4.31445910 6.23867667 8.13494982 8.71455053 E(LUMO) : 0.04518503 au (symmetry 1) - E(HOMO) : -0.46968069 au (symmetry 3) ------------------------------------------ gap : 0.51486572 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.733 0.507 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.071236898634 @ Nuclear repulsion: 5.666666666667 @ Electronic energy: -465.737903565300 @ Final gradient norm: 0.000000314165 Date and time (Linux) : Wed Jan 22 18:44:53 2020 Host name : nazare095.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 0.0003 0.0004 -0.2064 -0.6114 -0.6105 -0.1398 2 H :s 0.0000 0.0001 0.0001 0.0065 0.0202 -0.0224 0.2272 3 H :s -0.0000 -0.0003 -0.0003 0.0544 0.0503 0.3672 -2.0807 4 H :s 0.0000 -0.0002 -0.0000 0.0502 0.0867 -1.3019 1.5470 5 H :pz 0.0000 0.0001 0.0002 0.0009 -0.0033 -0.0282 0.0688 6 H :pz -0.0001 -0.0003 -0.0006 -0.0165 -0.0079 0.1216 -0.2605 7 H :pz 0.0000 -0.0002 -0.0001 -0.0090 -0.0253 -0.0508 0.1663 8 H :dxx 0.0000 -0.0000 -0.0000 -0.0002 -0.0003 -0.0033 0.0101 9 H :dyy 0.0000 -0.0000 -0.0000 -0.0002 -0.0003 -0.0033 0.0101 11 H :dxx 0.0000 0.0000 0.0000 -0.0011 0.0006 -0.0270 0.1288 12 H :dyy 0.0000 0.0000 0.0000 -0.0011 0.0006 -0.0270 0.1288 13 H :dzz -0.0000 -0.0001 -0.0001 -0.0034 -0.0032 -0.0299 0.1260 14 H :fxxz 0.0000 0.0000 0.0001 0.0010 -0.0002 -0.0126 0.0267 15 H :fyyz 0.0000 0.0000 0.0001 0.0010 -0.0002 -0.0126 0.0267 16 H :fzzz 0.0000 0.0000 0.0001 0.0008 -0.0006 -0.0112 0.0270 17 Cl :s -1.0002 0.0001 0.0000 -0.0001 0.0002 0.0002 0.0055 18 Cl :s -0.0024 1.0032 -0.0015 0.0016 0.0077 0.0090 0.0956 19 Cl :s -0.0064 0.0096 0.0080 -0.9606 0.2159 0.2446 0.2137 20 Cl :s -0.0011 -0.0094 0.0009 -0.0192 -0.0221 -0.0781 -1.7391 21 Cl :s 0.0035 0.0168 -0.0010 0.0363 0.0096 -0.3807 1.3214 22 Cl :s 0.0015 -0.0008 -0.0021 0.0154 0.1362 1.5062 3.2583 23 Cl :pz 0.0024 0.0050 -0.9880 -0.0022 -0.0136 0.1093 0.0686 24 Cl :pz 0.0079 0.0277 0.0383 0.0265 0.7067 -0.1328 -0.0004 25 Cl :pz -0.0045 -0.0175 -0.0246 -0.0090 -0.0018 -0.5164 -0.3375 26 Cl :pz -0.0048 -0.0176 -0.0252 0.0178 0.0358 0.8563 0.5448 27 Cl :pz -0.0018 -0.0063 -0.0080 -0.0062 -0.0348 -0.8060 -0.2280 28 Cl :dxx 0.0006 -0.0030 -0.0012 0.0006 0.0082 0.0087 -0.0308 29 Cl :dyy 0.0006 -0.0030 -0.0012 0.0006 0.0082 0.0087 -0.0308 30 Cl :dzz 0.0006 -0.0000 0.0011 -0.0033 -0.0187 -0.0213 -0.0970 31 Cl :dxx 0.0001 0.0036 0.0007 -0.0028 -0.0123 -0.0241 -0.2446 32 Cl :dyy 0.0001 0.0036 0.0007 -0.0028 -0.0123 -0.0241 -0.2446 33 Cl :dzz -0.0000 -0.0047 -0.0058 0.0003 0.0099 0.0093 -0.1886 34 Cl :dxx 0.0001 -0.0012 -0.0002 -0.0042 -0.0057 -0.1346 -0.6202 35 Cl :dyy 0.0001 -0.0012 -0.0002 -0.0042 -0.0057 -0.1346 -0.6202 36 Cl :dzz 0.0001 -0.0009 -0.0001 -0.0057 -0.0337 -0.1244 -0.7678 40 Cl :fxxz 0.0001 0.0006 0.0009 -0.0030 -0.0067 -0.1130 -0.0774 41 Cl :fyyz 0.0001 0.0006 0.0009 -0.0030 -0.0067 -0.1130 -0.0774 42 Cl :fzzz 0.0001 0.0005 0.0010 -0.0011 -0.0004 -0.1187 -0.0728 43 Cl :g500 0.0000 -0.0007 -0.0002 -0.0000 0.0014 0.0019 -0.0115 44 Cl :g500 0.0001 -0.0014 -0.0003 -0.0000 0.0028 0.0038 -0.0230 45 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0015 -0.0037 -0.0285 46 Cl :g500 0.0000 -0.0007 -0.0002 -0.0000 0.0014 0.0019 -0.0115 47 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0015 -0.0037 -0.0285 48 Cl :g500 0.0000 0.0001 0.0005 -0.0010 -0.0037 -0.0053 -0.0215 Orbital 8 9 10 11 12 13 14 1 H :s -0.0372 -0.2062 0.0000 -0.2560 0.3795 0.9634 -2.2608 2 H :s -0.1072 -0.0313 -0.0000 -0.1876 -0.0378 -0.0972 -1.4251 3 H :s 1.0077 0.1212 -0.0000 1.8411 0.8859 1.5076 7.0801 4 H :s -1.0539 2.5903 -0.0000 -0.5609 -0.2683 1.9621 0.0851 5 H :pz 0.0083 0.1663 0.0000 -0.4913 0.1154 0.6407 0.2536 6 H :pz -0.0145 -0.5633 -0.0000 1.8027 -0.4439 -2.3665 -0.9445 7 H :pz 0.1647 0.6509 0.0000 -0.9816 0.9646 3.2970 1.4667 8 H :dxx -0.0026 0.0038 0.0010 -0.0054 0.0063 0.0139 -0.0228 9 H :dyy -0.0026 0.0038 -0.0010 -0.0054 0.0063 0.0139 -0.0228 10 H :dzz -0.0047 0.0015 0.0000 -0.0077 -0.0024 -0.0041 -0.0339 11 H :dxx -0.0549 -0.0021 -0.0068 -0.0992 0.0063 0.0100 -0.5452 12 H :dyy -0.0549 -0.0021 0.0068 -0.0992 0.0063 0.0100 -0.5452 13 H :dzz -0.0463 0.0417 -0.0000 -0.0653 0.0669 0.2055 -0.4455 14 H :fxxz 0.0040 0.0653 0.0007 -0.1779 0.0452 0.2359 0.0919 15 H :fyyz 0.0040 0.0653 -0.0007 -0.1779 0.0452 0.2359 0.0919 16 H :fzzz 0.0009 0.0571 0.0000 -0.1854 0.0441 0.2425 0.0922 17 Cl :s 0.0114 -0.0067 0.0000 -0.0035 0.0297 -0.0109 -0.0036 18 Cl :s 0.1911 -0.1149 0.0000 -0.0652 0.5664 -0.2116 -0.0670 19 Cl :s 0.2373 -0.1208 0.0000 -0.1684 2.1307 -0.8608 -0.2051 20 Cl :s -3.9122 2.5671 -0.0000 1.3454 -11.1320 5.0500 1.5415 21 Cl :s 1.7739 0.2318 0.0000 -1.0287 12.5962 -3.9818 -2.0848 22 Cl :s 10.3563 -10.5360 0.0000 -2.3820 13.8191 -12.2943 -2.5310 23 Cl :pz -0.4193 -0.9016 -0.0000 -0.5168 -0.3649 -0.1062 -0.9134 24 Cl :pz -1.6621 -3.5894 -0.0000 -1.8345 -0.9372 0.0527 -2.8989 25 Cl :pz 2.0846 4.0563 0.0000 2.3613 2.6356 1.5483 5.1826 26 Cl :pz -3.7194 -6.6600 0.0000 -4.0350 -5.3436 -3.1443 -9.0461 27 Cl :pz 1.2223 3.9412 0.0000 1.3584 0.8458 2.1965 2.2232 28 Cl :dxx -0.1153 0.0584 -0.0683 0.0842 -0.2908 0.1399 0.0668 29 Cl :dyy -0.1153 0.0584 0.0683 0.0842 -0.2908 0.1399 0.0668 30 Cl :dzz -0.0983 0.0916 0.0000 -0.0499 -0.2719 0.0273 -0.0257 31 Cl :dxx -0.5148 0.3669 -0.0531 0.1790 -1.4916 0.6721 0.1414 32 Cl :dyy -0.5148 0.3669 0.0531 0.1790 -1.4916 0.6721 0.1414 33 Cl :dzz -0.5444 0.3090 -0.0000 0.1652 -1.5319 0.8489 0.3473 34 Cl :dxx -1.7702 1.5498 -0.4864 0.7535 -3.4203 2.3581 0.4262 35 Cl :dyy -1.7702 1.5498 0.4864 0.7535 -3.4203 2.3581 0.4262 36 Cl :dzz -1.8464 1.2351 -0.0000 -0.0234 -4.0230 0.7031 -0.0009 37 Cl :fxxz 0.0160 0.0224 -0.0002 0.0096 0.0314 0.0329 0.0449 38 Cl :fyyz 0.0160 0.0224 0.0002 0.0096 0.0314 0.0329 0.0449 39 Cl :fzzz 0.0092 0.0078 -0.0000 0.0100 0.0193 0.0031 0.0269 40 Cl :fxxz 0.4857 0.8600 0.0043 0.5166 0.7278 0.4711 1.2197 41 Cl :fyyz 0.4857 0.8600 -0.0043 0.5166 0.7278 0.4711 1.2197 42 Cl :fzzz 0.5071 0.9228 0.0000 0.5446 0.7938 0.6385 1.4165 43 Cl :g500 -0.0312 0.0148 0.0084 0.0101 -0.0836 0.0326 0.0230 44 Cl :g500 -0.0624 0.0297 -0.0000 0.0203 -0.1673 0.0652 0.0460 45 Cl :g500 -0.0580 0.0458 0.0071 0.0289 -0.1483 0.0655 0.0061 46 Cl :g500 -0.0312 0.0148 -0.0084 0.0101 -0.0836 0.0326 0.0230 47 Cl :g500 -0.0580 0.0458 -0.0071 0.0289 -0.1483 0.0655 0.0061 48 Cl :g500 -0.0262 0.0280 0.0000 0.0088 -0.0714 0.0165 -0.0144 Orbital 15 1 H :s -0.3531 2 H :s -0.6333 3 H :s 3.0898 4 H :s -0.6274 5 H :pz 0.7556 6 H :pz -3.0405 7 H :pz 1.9814 10 H :dzz -0.0113 11 H :dxx -0.1702 12 H :dyy -0.1702 13 H :dzz -0.1825 14 H :fxxz 0.2612 15 H :fyyz 0.2612 16 H :fzzz 0.3053 18 Cl :s 0.1544 19 Cl :s 0.5892 20 Cl :s -3.4566 21 Cl :s 3.0010 22 Cl :s 5.3582 23 Cl :pz 2.7846 24 Cl :pz 9.1371 25 Cl :pz -13.4552 26 Cl :pz 23.0822 27 Cl :pz -4.2089 28 Cl :dxx 0.0900 29 Cl :dyy 0.0900 30 Cl :dzz -0.4495 31 Cl :dxx -0.7618 32 Cl :dyy -0.7618 33 Cl :dzz 0.1761 34 Cl :dxx -1.4236 35 Cl :dyy -1.4236 36 Cl :dzz -1.2852 37 Cl :fxxz -0.0723 38 Cl :fyyz -0.0723 39 Cl :fzzz -0.0530 40 Cl :fxxz -2.9585 41 Cl :fyyz -2.9585 42 Cl :fzzz -3.1052 43 Cl :g500 0.0304 44 Cl :g500 0.0608 45 Cl :g500 -0.1180 46 Cl :g500 0.0304 47 Cl :g500 -0.1180 48 Cl :g500 -0.1386 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0043 0.0404 -0.4469 -0.6580 -0.1224 -0.5763 2 H :px -0.0001 0.0071 -0.1407 1.6069 2.4117 0.4686 2.1841 3 H :px -0.0001 -0.0202 0.0824 -0.9389 -1.6337 -0.1718 -0.3070 4 H :dxz 0.0000 -0.0003 -0.0004 -0.0020 0.0029 0.0001 -0.0152 5 H :dxz -0.0001 -0.0033 -0.0083 0.0069 -0.0153 0.0284 0.1391 6 H :fxxx 0.0000 -0.0012 0.0150 -0.1670 -0.2449 -0.0469 -0.2203 7 H :fxyy 0.0000 -0.0012 0.0150 -0.1670 -0.2449 -0.0469 -0.2203 8 H :fxzz 0.0000 -0.0016 0.0147 -0.1680 -0.2502 -0.0476 -0.2246 9 Cl :px -1.0015 0.0071 -1.2370 -0.1344 -0.0657 3.2875 -0.2515 10 Cl :px -0.0010 -0.9514 -4.7533 -0.4533 -0.1915 10.5480 -0.8596 11 Cl :px 0.0041 -0.0267 5.3660 0.5653 0.3520 -15.8764 1.0703 12 Cl :px 0.0028 0.0254 -8.4845 -0.8478 -0.6580 26.1882 -1.5383 13 Cl :px 0.0006 -0.0350 3.2638 0.5681 0.5884 -4.8409 0.3784 14 Cl :dxz 0.0029 0.0032 -0.0040 0.1184 -0.1186 -0.0161 -0.7349 15 Cl :dxz -0.0082 -0.0020 -0.0068 0.0026 -0.0725 0.0223 1.2962 16 Cl :dxz 0.0001 0.0077 -0.0391 0.5236 -1.0189 -0.0122 0.9296 17 Cl :fxxx -0.0004 0.0008 0.0168 0.0030 0.0039 -0.0661 0.0068 18 Cl :fxyy -0.0004 0.0008 0.0168 0.0030 0.0039 -0.0661 0.0068 19 Cl :fxzz -0.0006 -0.0005 0.0151 -0.0060 -0.0065 -0.0666 -0.0145 20 Cl :fxxx -0.0003 -0.0031 1.1451 0.1114 0.0822 -3.5999 0.1548 21 Cl :fxyy -0.0003 -0.0031 1.1451 0.1114 0.0822 -3.5999 0.1548 22 Cl :fxzz -0.0001 -0.0078 1.1477 0.1272 0.1005 -3.6075 0.4753 23 Cl :g500 0.0008 0.0004 0.0017 -0.0013 0.0137 -0.0055 -0.2457 24 Cl :g500 0.0008 0.0004 0.0017 -0.0013 0.0137 -0.0055 -0.2457 25 Cl :g500 0.0008 0.0005 0.0007 0.0031 0.0109 -0.0034 -0.2411 Orbital 8 9 10 11 12 1 H :px 0.0000 0.6860 -2.1397 -0.1146 0.2227 2 H :px -0.0000 -2.6407 8.1481 0.4250 -0.8418 3 H :px 0.0000 1.1626 -1.5917 -0.1665 1.0311 4 H :dxz 0.0000 0.0122 0.0144 0.0088 -0.1413 5 H :dxz 0.0000 -0.0655 -0.1220 -0.0595 1.3763 6 H :fxxx -0.0009 0.2545 -0.8137 -0.0447 0.0846 7 H :fxyy 0.0027 0.2545 -0.8137 -0.0447 0.0846 8 H :fxzz 0.0000 0.2811 -0.8025 -0.0382 0.0765 9 Cl :px -0.0000 0.0433 -0.3021 1.0075 -0.3391 10 Cl :px -0.0000 0.1950 -1.0317 4.6726 -1.0640 11 Cl :px 0.0000 -0.3887 1.5664 -11.4179 0.6344 12 Cl :px 0.0000 0.9742 -2.7346 30.8230 0.6070 13 Cl :px 0.0000 -0.3869 0.6673 -2.7135 0.1293 14 Cl :dxz 0.0000 -0.5688 0.1200 0.0188 0.1135 15 Cl :dxz -0.0000 0.9599 -0.1473 -0.0488 -0.1084 16 Cl :dxz 0.0000 0.9465 -0.1455 -0.0853 0.8469 17 Cl :fxxx 0.0216 -0.0160 0.0019 -0.1836 -0.0253 18 Cl :fxyy -0.0649 -0.0160 0.0019 -0.1836 -0.0253 19 Cl :fxzz -0.0000 0.0382 0.0393 -0.1820 0.0458 20 Cl :fxxx -0.2167 0.0043 0.4555 -4.2093 0.0373 21 Cl :fxyy 0.6501 0.0043 0.4555 -4.2093 0.0373 22 Cl :fxzz -0.0000 -0.6788 0.0699 -4.1558 -0.6684 23 Cl :g500 0.0006 -0.1808 0.0320 0.0079 0.0244 24 Cl :g500 -0.0018 -0.1808 0.0320 0.0079 0.0244 25 Cl :g500 0.0000 -0.1836 0.0149 0.0093 -0.0370 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0043 0.0404 -0.4469 -0.6580 -0.1224 -0.5763 2 H :py -0.0001 0.0071 -0.1407 1.6069 2.4117 0.4686 2.1841 3 H :py -0.0001 -0.0202 0.0824 -0.9389 -1.6337 -0.1718 -0.3070 4 H :dyz 0.0000 -0.0003 -0.0004 -0.0020 0.0029 0.0001 -0.0152 5 H :dyz -0.0001 -0.0033 -0.0083 0.0069 -0.0153 0.0284 0.1391 6 H :fxxy 0.0000 -0.0012 0.0150 -0.1670 -0.2449 -0.0469 -0.2203 7 H :fyyy 0.0000 -0.0012 0.0150 -0.1670 -0.2449 -0.0469 -0.2203 8 H :fyzz 0.0000 -0.0016 0.0147 -0.1680 -0.2502 -0.0476 -0.2246 9 Cl :py -1.0015 0.0071 -1.2370 -0.1344 -0.0657 3.2875 -0.2515 10 Cl :py -0.0010 -0.9514 -4.7533 -0.4533 -0.1915 10.5480 -0.8596 11 Cl :py 0.0041 -0.0267 5.3660 0.5653 0.3520 -15.8764 1.0703 12 Cl :py 0.0028 0.0254 -8.4845 -0.8478 -0.6580 26.1882 -1.5383 13 Cl :py 0.0006 -0.0350 3.2638 0.5681 0.5884 -4.8409 0.3784 14 Cl :dyz 0.0029 0.0032 -0.0040 0.1184 -0.1186 -0.0161 -0.7349 15 Cl :dyz -0.0082 -0.0020 -0.0068 0.0026 -0.0725 0.0223 1.2962 16 Cl :dyz 0.0001 0.0077 -0.0391 0.5236 -1.0189 -0.0122 0.9296 17 Cl :fxxy -0.0004 0.0008 0.0168 0.0030 0.0039 -0.0661 0.0068 18 Cl :fyyy -0.0004 0.0008 0.0168 0.0030 0.0039 -0.0661 0.0068 19 Cl :fyzz -0.0006 -0.0005 0.0151 -0.0060 -0.0065 -0.0666 -0.0145 20 Cl :fxxy -0.0003 -0.0031 1.1451 0.1114 0.0822 -3.5999 0.1548 21 Cl :fyyy -0.0003 -0.0031 1.1451 0.1114 0.0822 -3.5999 0.1548 22 Cl :fyzz -0.0001 -0.0078 1.1477 0.1272 0.1005 -3.6075 0.4753 23 Cl :g500 0.0008 0.0004 0.0017 -0.0013 0.0137 -0.0055 -0.2457 24 Cl :g500 0.0008 0.0004 0.0017 -0.0013 0.0137 -0.0055 -0.2457 25 Cl :g500 0.0008 0.0005 0.0007 0.0031 0.0109 -0.0034 -0.2411 Orbital 8 9 10 11 12 1 H :py 0.0000 0.6860 -2.1397 -0.1146 0.2227 2 H :py -0.0000 -2.6407 8.1481 0.4250 -0.8418 3 H :py 0.0000 1.1626 -1.5917 -0.1665 1.0311 4 H :dyz 0.0000 0.0122 0.0144 0.0088 -0.1413 5 H :dyz 0.0000 -0.0655 -0.1220 -0.0595 1.3763 6 H :fxxy 0.0027 0.2545 -0.8137 -0.0447 0.0846 7 H :fyyy -0.0009 0.2545 -0.8137 -0.0447 0.0846 8 H :fyzz 0.0000 0.2811 -0.8025 -0.0382 0.0765 9 Cl :py -0.0000 0.0433 -0.3021 1.0075 -0.3391 10 Cl :py -0.0000 0.1950 -1.0317 4.6726 -1.0640 11 Cl :py 0.0000 -0.3887 1.5664 -11.4179 0.6344 12 Cl :py 0.0000 0.9742 -2.7346 30.8230 0.6070 13 Cl :py 0.0000 -0.3869 0.6673 -2.7135 0.1293 14 Cl :dyz -0.0000 -0.5688 0.1200 0.0188 0.1135 15 Cl :dyz 0.0000 0.9599 -0.1473 -0.0488 -0.1084 16 Cl :dyz -0.0000 0.9465 -0.1455 -0.0853 0.8469 17 Cl :fxxy -0.0649 -0.0160 0.0019 -0.1836 -0.0253 18 Cl :fyyy 0.0216 -0.0160 0.0019 -0.1836 -0.0253 19 Cl :fyzz -0.0000 0.0382 0.0393 -0.1820 0.0458 20 Cl :fxxy 0.6501 0.0043 0.4555 -4.2093 0.0373 21 Cl :fyyy -0.2167 0.0043 0.4555 -4.2093 0.0373 22 Cl :fyzz -0.0000 -0.6788 0.0699 -4.1558 -0.6684 23 Cl :g500 -0.0018 -0.1808 0.0320 0.0079 0.0244 24 Cl :g500 0.0006 -0.1808 0.0320 0.0079 0.0244 25 Cl :g500 -0.0000 -0.1836 0.0149 0.0093 -0.0370 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0021 -0.0134 0.0364 -0.1372 0.0139 0.0000 -0.0010 2 H :dxy 0.0135 0.0850 -0.2483 1.0692 -0.1917 -0.0000 0.0694 3 H :fxyz -0.0014 -0.0066 -0.0004 -0.0090 0.1428 -0.0000 -0.0135 4 Cl :dxy 0.1366 -0.9048 -0.1899 0.0665 -0.1135 0.0000 -0.3647 5 Cl :dxy 0.1062 1.5760 0.3472 -0.1285 -0.6368 -0.0000 -2.3902 6 Cl :dxy 0.9728 0.9833 0.2600 -0.2328 -0.1306 0.0000 -0.6059 7 Cl :fxyz 0.0004 0.0216 -0.0947 -0.0197 -0.1492 0.0000 0.0846 8 Cl :fxyz -0.0086 -0.1797 0.9571 0.4723 0.0515 -0.0000 -0.0289 9 Cl :g500 -0.0168 -0.2923 -0.0636 0.0183 0.0077 -0.2887 0.4435 10 Cl :g500 -0.0168 -0.2923 -0.0636 0.0183 0.0077 0.2887 0.4435 11 Cl :g500 -0.0143 -0.2936 -0.0695 0.0707 0.7200 0.0000 0.2426 Orbital 8 9 10 1 H :dxy 0.0021 0.0535 -1.2354 2 H :dxy -0.1432 0.0791 0.6540 3 H :fxyz 0.0342 1.0076 0.0738 4 Cl :dxy 0.0177 0.0971 -0.0409 5 Cl :dxy 0.0738 -0.2014 0.1385 6 Cl :dxy 0.0470 -0.0351 -0.0817 7 Cl :fxyz 1.2591 -0.0857 -0.0538 8 Cl :fxyz -0.7255 0.1964 0.1228 9 Cl :g500 -0.0295 0.0452 -0.0020 10 Cl :g500 -0.0295 0.0452 -0.0020 11 Cl :g500 0.0713 -0.1694 -0.0608 Total CPU time used in SIRIUS : 1.83 seconds Total wall time used in SIRIUS : 0.53 seconds Date and time (Linux) : Wed Jan 22 18:44:53 2020 Host name : nazare095.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8587 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5793 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0459 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0446 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0446 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster MP2 energy : -460.2995162465933845 Iter. 1: Coupled cluster CC2 energy : -460.2994823252529386 Iter. 2: Coupled cluster CC2 energy : -460.3004149726780838 Iter. 3: Coupled cluster CC2 energy : -460.3005430409166365 Iter. 4: Coupled cluster CC2 energy : -460.3005369146848693 Iter. 5: Coupled cluster CC2 energy : -460.3005357728014246 Iter. 6: Coupled cluster CC2 energy : -460.3005361522166936 Iter. 7: Coupled cluster CC2 energy : -460.3005361000747939 Iter. 8: Coupled cluster CC2 energy : -460.3005360783802189 Iter. 9: Coupled cluster CC2 energy : -460.3005360812045410 CC2 energy converged to within 0.10D-07 is -460.300536081205 Final 2-norm of the CC vector function: 3.67719635D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0712368986 Total MP2 energy: -460.2995162466 Total CC2 energy: -460.3005360812 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3739312749 10.1751875892 2 0.5007731464 13.6267304875 3 0.5331368550 14.5073917977 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.926604806310991 @@ 1 2 -459.799762934849241 @@ 1 3 -459.767399226211126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9161 % Double Excitation Contribution : 3.0839 % ||T1||/||T2|| : 5.6059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.937966 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.054420 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.037750 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | 0.041654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.196892 Printed all double excitations greater than 0.035122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9746 % Double Excitation Contribution : 3.0254 % ||T1||/||T2|| : 5.6616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.676400 | | 3 3 | 1 1 | 110 | | -0.676400 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.041795 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.041795 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.046993 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.046993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.034787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3566 % Double Excitation Contribution : 3.6434 % ||T1||/||T2|| : 5.1427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 45 | | -0.683736 | | 1 1 | 3 2 | 46 | | -0.325570 | | 2 2 | 1 1 | 87 | | -0.358629 | | 2 2 | 2 1 | 88 | | 0.213198 | | 3 3 | 1 1 | 110 | | -0.358629 | | 3 3 | 2 1 | 111 | | 0.213198 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.038505 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.044694 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.044694 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.040105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.196323 Printed all double excitations greater than 0.038175 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2326980755 6.3320367383 2 0.4670779149 12.7098365972 3 0.4867864647 13.2461335205 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.067838005671263 @@ 1 2 -459.833458166346418 @@ 1 3 -459.813749616456676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4739 % Double Excitation Contribution (+/-): 0.1428 % / 0.3834 % ||T1||/||T2|| : 13.7501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.921490 | | 1 1 | 2 2 | 45 | | 0.303138 | | 1 1 | 4 2 | 47 | | 0.203147 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014890 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.016323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1509 % Double Excitation Contribution (+/-): 0.3265 % / 0.5226 % ||T1||/||T2|| : 10.8060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.658762 | | 2 2 | 2 1 | 88 | | -0.208643 | | 3 3 | 1 1 | 110 | | 0.658762 | | 3 3 | 2 1 | 111 | | -0.208643 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.021116 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.021116 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9964 % Double Excitation Contribution (+/-): 0.2820 % / 0.7216 % ||T1||/||T2|| : 9.9316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.667527 | | 2 2 | 2 1 | 88 | | 0.206264 | | 3 3 | 1 1 | 110 | | 0.667527 | | 3 3 | 2 1 | 111 | | -0.206264 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.020392 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.020392 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.034955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020036 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2066102564 5.6221510698 2 0.4257057481 11.5840426717 3 0.4669813147 12.7072079729 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.093925824760163 @@ 2 2 -459.874830333112982 @@ 2 3 -459.833554766516102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6095 % Double Excitation Contribution : 4.3905 % ||T1||/||T2|| : 4.6665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.942308 | | 1 2 | 2 1 | 48 | | 0.200154 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.105820 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.049924 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.045877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195560 Printed all double excitations greater than 0.041907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7597 % Double Excitation Contribution : 4.2403 % ||T1||/||T2|| : 4.7522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.915661 | | 1 2 | 3 1 | 49 | | 0.255044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.051840 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.084050 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.074930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195714 Printed all double excitations greater than 0.041184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1684 % Double Excitation Contribution : 3.8316 % ||T1||/||T2|| : 5.0099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.230987 | | 1 2 | 3 1 | 49 | | 0.942400 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.040270 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.072027 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.055128 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.041236 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.047642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196131 Printed all double excitations greater than 0.039149 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1864848644 5.0745112942 2 0.4092492509 11.1362386037 3 0.4579479090 12.4613964993 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.114051216817984 @@ 2 2 -459.891286830310776 @@ 2 3 -459.842588172226726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8949 % Double Excitation Contribution (+/-): 0.2221 % / 0.8830 % ||T1||/||T2|| : 9.4598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.947802 | | 1 2 | 2 1 | 48 | | 0.229714 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.043915 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.023060 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.025113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7883 % Double Excitation Contribution (+/-): 0.3608 % / 0.8508 % ||T1||/||T2|| : 9.0294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.894323 | | 1 2 | 3 1 | 49 | | 0.333190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.024541 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.034932 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.038525 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.024217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7087 % Double Excitation Contribution (+/-): 0.3902 % / 0.9011 % ||T1||/||T2|| : 8.7430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.297491 | | 1 2 | 3 1 | 49 | | 0.928411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.022795 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.030738 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.026903 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.027728 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.023968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022727 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2066102564 5.6221510698 2 0.4257057481 11.5840426717 3 0.4669813147 12.7072079729 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.093925824760163 @@ 3 2 -459.874830333112982 @@ 3 3 -459.833554766516102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6095 % Double Excitation Contribution : 4.3905 % ||T1||/||T2|| : 4.6665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.942308 | | 1 3 | 2 1 | 59 | | 0.200154 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.045877 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.105820 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.049924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195560 Printed all double excitations greater than 0.041907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7597 % Double Excitation Contribution : 4.2403 % ||T1||/||T2|| : 4.7522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.915661 | | 1 3 | 3 1 | 60 | | 0.255044 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.051840 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.084050 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.074930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195714 Printed all double excitations greater than 0.041184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1684 % Double Excitation Contribution : 3.8316 % ||T1||/||T2|| : 5.0099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.230987 | | 1 3 | 3 1 | 60 | | 0.942400 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.047642 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.040270 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.041236 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.055128 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.072027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196131 Printed all double excitations greater than 0.039149 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1864848644 5.0745112942 2 0.4092492509 11.1362386037 3 0.4579479090 12.4613964993 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.114051216817984 @@ 3 2 -459.891286830310776 @@ 3 3 -459.842588172226783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8949 % Double Excitation Contribution (+/-): 0.2221 % / 0.8830 % ||T1||/||T2|| : 9.4598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.947802 | | 1 3 | 2 1 | 59 | | 0.229714 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.025113 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.043915 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.023060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7883 % Double Excitation Contribution (+/-): 0.3608 % / 0.8508 % ||T1||/||T2|| : 9.0294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.894323 | | 1 3 | 3 1 | 60 | | 0.333190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.024541 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.034932 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.038525 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.024217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7087 % Double Excitation Contribution (+/-): 0.3902 % / 0.9011 % ||T1||/||T2|| : 8.7430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.297491 | | 1 3 | 3 1 | 60 | | 0.928411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.023968 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.022795 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.027728 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.026903 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.030738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022727 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5007731289 13.6267300122 2 0.5030881626 13.6897252832 3 0.5493398936 14.9482989055 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.799762952315746 @@ 4 2 -459.797447918634418 @@ 4 3 -459.751196187644894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4813 % Double Excitation Contribution : 3.5187 % ||T1||/||T2|| : 5.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.674685 | | 3 2 | 1 1 | 23 | | 0.674666 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.043570 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.041681 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050169 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.043571 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.041684 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196450 Printed all double excitations greater than 0.037516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6214 % Double Excitation Contribution : 3.3786 % ||T1||/||T2|| : 5.3477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.667285 | | 3 2 | 1 1 | 23 | | 0.667292 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.040972 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.041710 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.040972 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.040971 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.041709 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.040971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.196592 Printed all double excitations greater than 0.036762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8315 % Double Excitation Contribution : 3.1685 % ||T1||/||T2|| : 5.5282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.661270 | | 3 2 | 2 1 | 24 | | -0.661309 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.035835 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.035832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035601 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4867859123 13.2461184883 2 0.5045373206 13.7291588795 3 0.5278260215 14.3628766671 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.813750168878755 @@ 4 2 -459.795998760589669 @@ 4 3 -459.772710059702263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9963 % Double Excitation Contribution (+/-): 0.2820 % / 0.7217 % ||T1||/||T2|| : 9.9315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.667529 | | 2 3 | 2 1 | 47 | | -0.206261 | | 3 2 | 1 1 | 23 | | 0.667529 | | 3 2 | 2 1 | 24 | | -0.206262 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.020390 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.020390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8551 % Double Excitation Contribution (+/-): 0.2993 % / 0.8456 % ||T1||/||T2|| : 9.2921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.677760 | | 3 2 | 1 1 | 23 | | -0.677760 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024185 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1191 % Double Excitation Contribution (+/-): 0.2407 % / 0.6402 % ||T1||/||T2|| : 10.6077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.203639 | | 2 3 | 2 1 | 47 | | 0.656260 | | 3 2 | 1 1 | 23 | | 0.203643 | | 3 2 | 2 1 | 24 | | 0.656262 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004275 | | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004061 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004275 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004904 | | 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | 0.003803 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.003976 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004061 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004904 | | 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | -0.003803 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.003976 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.008804 | | 4 2 2 1 | 6 2 1 1 | 52 2 | (-) 152 | 0.003775 | | 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.005136 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.005583 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.004382 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.005159 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.003936 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005959 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.013003 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.005654 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.006345 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.003936 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005959 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.013003 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.005654 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.006345 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.005582 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.005159 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.008804 | | 3 1 1 2 | 2 17 1 1 | 2 63 | (-) 6202 | -0.003775 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.004382 | | 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.005136 | | 4 1 2 2 | 1 1 1 1 | 47 47 | (-) 4647 | -0.004179 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004420 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.008749 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.003911 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.007880 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.008749 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.005348 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.003911 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.004139 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.004834 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.004139 | | 4 1 2 2 | 5 23 1 1 | 51 69 | (-) 6851 | 0.003939 | | 4 1 2 2 | 6 24 1 1 | 52 70 | (+) 6952 | 0.003823 | | 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | -0.004641 | | 1 1 3 2 | 33 12 1 1 | 90 58 | (-) 5790 | 0.004179 | | 1 1 3 2 | 1 16 1 1 | 58 62 | (-) 6158 | 0.003939 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004420 | | 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | -0.004641 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.005817 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.017436 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.016446 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.007678 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.008071 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.004203 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.010827 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004336 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006429 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.006828 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.011436 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (+) 13213 | -0.004071 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.005450 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.004033 | | 4 1 1 1 | 3 6 2 2 | 14 49 | (-) 13278 | -0.003973 | | 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | -0.003983 | | 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.003934 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.003867 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.004561 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.007768 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.005678 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007535 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.008164 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004143 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.004519 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.003853 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.005564 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.006560 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.005123 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006282 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.007175 | | 2 1 3 1 | 6 2 1 2 | 51 45 | (-) 13043 | 0.004163 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.014881 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006997 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004096 | | 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | 0.004261 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.003868 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.004561 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.005678 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004143 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.004519 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.003853 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.005817 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.005123 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006282 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007175 | | 3 2 2 2 | 5 4 1 1 | 27 90 | (-) 16079 | 0.004163 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.007767 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.010827 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006430 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.005564 | | 3 2 2 2 | 13 7 1 1 | 35 93 | (-) 16291 | -0.003974 | | 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004336 | | 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | -0.003983 | | 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | 0.004261 | | 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.003934 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.006561 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.017436 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.016446 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.007677 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.008071 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.004203 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007535 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.008164 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.014881 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006997 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004096 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.006828 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.011436 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (+) 16249 | -0.004072 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.005450 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.004033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.003754 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.3005360812045410 Iter. 1: Coupled cluster CCSD energy : -460.3135819210666568 Iter. 2: Coupled cluster CCSD energy : -460.3193185075513156 Iter. 3: Coupled cluster CCSD energy : -460.3193343374223332 Iter. 4: Coupled cluster CCSD energy : -460.3193446986775257 Iter. 5: Coupled cluster CCSD energy : -460.3193511011151031 Iter. 6: Coupled cluster CCSD energy : -460.3193508248442072 Iter. 7: Coupled cluster CCSD energy : -460.3193513419900000 Iter. 8: Coupled cluster CCSD energy : -460.3193515121324140 Iter. 9: Coupled cluster CCSD energy : -460.3193514144842311 Iter. 10: Coupled cluster CCSD energy : -460.3193513772670826 Iter. 11: Coupled cluster CCSD energy : -460.3193513776731720 CCSD energy converged to within 0.10D-07 is -460.319351377673 Final 2-norm of the CC vector function: 4.20791160D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0712368986 Total RSTAR energy: -460.3005360812 Total CCSD energy: -460.3193513777 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3714854937 10.1086344964 2 0.4976356140 13.5413538887 3 0.5307915146 14.4435718389 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.947865884012344 @@ 1 2 -459.821715763687564 @@ 1 3 -459.788559863081616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9127 % Double Excitation Contribution : 5.0873 % ||T1||/||T2|| : 4.3194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.922162 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.093268 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.049298 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | 0.047243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9294 Printed all single excitations greater than 0.194846 Printed all double excitations greater than 0.045110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8331 % Double Excitation Contribution : 4.1669 % ||T1||/||T2|| : 4.7957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.671477 | | 3 3 | 1 1 | 110 | | -0.671477 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.046203 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.046203 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.051089 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.051089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.195789 Printed all double excitations greater than 0.040826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6217 % Double Excitation Contribution : 5.3783 % ||T1||/||T2|| : 4.1944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 45 | | -0.706207 | | 1 1 | 3 2 | 46 | | -0.337483 | | 2 2 | 1 1 | 87 | | -0.316626 | | 2 2 | 2 1 | 88 | | 0.212466 | | 3 3 | 1 1 | 110 | | -0.316626 | | 3 3 | 2 1 | 111 | | 0.212466 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.060535 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.054870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.194547 Printed all double excitations greater than 0.046382 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2314170307 6.2971777341 2 0.4651010014 12.6560420442 3 0.4843945430 13.1810460187 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.087934347011242 @@ 1 2 -459.854250376320408 @@ 1 3 -459.834956834675609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2724 % Double Excitation Contribution (+/-): 0.1525 % / 0.5751 % ||T1||/||T2|| : 11.6810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.919717 | | 1 1 | 2 2 | 45 | | 0.305107 | | 1 1 | 4 2 | 47 | | 0.204442 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.020241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199271 Printed all double excitations greater than 0.017059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9405 % Double Excitation Contribution (+/-): 0.3287 % / 0.7308 % ||T1||/||T2|| : 9.6636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.652723 | | 2 2 | 2 1 | 88 | | -0.224675 | | 3 3 | 1 1 | 110 | | 0.652723 | | 3 3 | 2 1 | 111 | | -0.224675 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.024971 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.024971 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7692 % Double Excitation Contribution (+/-): 0.2432 % / 0.9876 % ||T1||/||T2|| : 8.9580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.664921 | | 2 2 | 2 1 | 88 | | 0.211065 | | 3 3 | 1 1 | 110 | | 0.664921 | | 3 3 | 2 1 | 111 | | -0.211065 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.024074 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.024074 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.036085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022188 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2003401338 5.4515323538 2 0.4243599409 11.5474213944 3 0.4666144923 12.6972262272 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.119011243862928 @@ 2 2 -459.894991436801376 @@ 2 3 -459.852736885401100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1629 % Double Excitation Contribution : 7.8371 % ||T1||/||T2|| : 3.4293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.920674 | | 1 2 | 2 1 | 48 | | 0.211792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.163781 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.074481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.192003 Printed all double excitations greater than 0.055990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5473 % Double Excitation Contribution : 5.4527 % ||T1||/||T2|| : 4.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.195365 | | 1 2 | 2 1 | 48 | | 0.889523 | | 1 2 | 3 1 | 49 | | 0.303380 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.094666 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.074583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.194471 Printed all double excitations greater than 0.046702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3331 % Double Excitation Contribution : 4.6669 % ||T1||/||T2|| : 4.5197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.270846 | | 1 2 | 3 1 | 49 | | 0.923256 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.074389 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.052266 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.046904 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.045601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195277 Printed all double excitations greater than 0.043206 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1828312739 4.9750920406 2 0.4077873714 11.0964588392 3 0.4581516610 12.4669408738 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.136520103739258 @@ 2 2 -459.911564006269600 @@ 2 3 -459.861199716678129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2175 % Double Excitation Contribution (+/-): 0.1742 % / 1.6082 % ||T1||/||T2|| : 7.4231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.941054 | | 1 2 | 2 1 | 48 | | 0.240295 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.070424 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.036032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198210 Printed all double excitations greater than 0.026702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5578 % Double Excitation Contribution (+/-): 0.2977 % / 1.1445 % ||T1||/||T2|| : 8.2668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.873756 | | 1 2 | 3 1 | 49 | | 0.373970 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.028804 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.047305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.024018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5864 % Double Excitation Contribution (+/-): 0.3024 % / 1.1111 % ||T1||/||T2|| : 8.3513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.330967 | | 1 2 | 3 1 | 49 | | 0.910962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.024856 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.032050 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.026237 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.024905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023779 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2003401338 5.4515323538 2 0.4243599409 11.5474213944 3 0.4666144923 12.6972262271 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.119011243863099 @@ 3 2 -459.894991436801490 @@ 3 3 -459.852736885401157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1629 % Double Excitation Contribution : 7.8371 % ||T1||/||T2|| : 3.4293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.920674 | | 1 3 | 2 1 | 59 | | 0.211792 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.163781 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.074481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.192003 Printed all double excitations greater than 0.055990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5473 % Double Excitation Contribution : 5.4527 % ||T1||/||T2|| : 4.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.195365 | | 1 3 | 2 1 | 59 | | 0.889523 | | 1 3 | 3 1 | 60 | | 0.303380 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.094666 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.074583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.194471 Printed all double excitations greater than 0.046702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3331 % Double Excitation Contribution : 4.6669 % ||T1||/||T2|| : 4.5197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.270846 | | 1 3 | 3 1 | 60 | | 0.923256 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.045601 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.046904 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.052266 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.074389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195277 Printed all double excitations greater than 0.043206 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1828312739 4.9750920406 2 0.4077873714 11.0964588392 3 0.4581516610 12.4669408738 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.136520103739372 @@ 3 2 -459.911564006269714 @@ 3 3 -459.861199716678243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2175 % Double Excitation Contribution (+/-): 0.1742 % / 1.6082 % ||T1||/||T2|| : 7.4231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.941054 | | 1 3 | 2 1 | 59 | | 0.240295 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.070424 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.036032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198210 Printed all double excitations greater than 0.026702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5578 % Double Excitation Contribution (+/-): 0.2977 % / 1.1445 % ||T1||/||T2|| : 8.2668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.873756 | | 1 3 | 3 1 | 60 | | 0.373970 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.028804 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.047305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.024018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5864 % Double Excitation Contribution (+/-): 0.3024 % / 1.1111 % ||T1||/||T2|| : 8.3513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.330967 | | 1 3 | 3 1 | 60 | | 0.910962 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.024856 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.024905 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.026237 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.032050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023779 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4976354159 13.5413484972 2 0.4997228358 13.5981500844 3 0.5444816495 14.8160993611 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.821715961820985 @@ 4 2 -459.819628541839677 @@ 4 3 -459.774869728126589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2618 % Double Excitation Contribution : 4.7382 % ||T1||/||T2|| : 4.4839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.669473 | | 3 2 | 1 1 | 23 | | 0.669473 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.045572 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.046065 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.056302 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.045572 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.046065 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.056302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.195204 Printed all double excitations greater than 0.043535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4297 % Double Excitation Contribution : 4.5703 % ||T1||/||T2|| : 4.5695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.661397 | | 3 2 | 1 1 | 23 | | 0.661397 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.046655 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.046655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.195376 Printed all double excitations greater than 0.042756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4479 % Double Excitation Contribution : 4.5521 % ||T1||/||T2|| : 4.5791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.652995 | | 3 2 | 2 1 | 24 | | -0.652992 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008926 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.008926 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010038 | | 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | 0.010269 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010245 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010039 | | 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | -0.010269 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010245 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.013164 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.010658 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.033379 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.015672 | | 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | -0.015853 | | 4 2 2 1 | 5 3 1 1 | 51 3 | 251 | 0.009337 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.014028 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.033379 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.015853 | | 1 2 3 1 | 33 3 1 1 | 90 3 | 290 | -0.009337 | | 1 2 3 1 | 2 2 1 2 | 59 25 | 2459 | -0.016687 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.016687 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.033379 | | 3 1 1 2 | 3 1 1 1 | 3 47 | 4603 | 0.009337 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.015853 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.016687 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.013164 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.014028 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.010658 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.033379 | | 3 1 1 2 | 3 16 1 1 | 3 62 | 6103 | 0.009337 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.015672 | | 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | -0.015853 | | 3 1 1 2 | 2 24 2 1 | 25 70 | 6925 | -0.016687 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.029100 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.009381 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.011200 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.008976 | | 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | -0.010547 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.029100 | | 4 1 2 2 | 11 12 1 1 | 57 58 | 5757 | 0.010547 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.009381 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.011200 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.029100 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.009381 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.011200 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.008976 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.008977 | | 4 1 2 2 | 1 22 1 1 | 47 68 | 6747 | 0.010547 | | 4 1 2 2 | 5 23 1 1 | 51 69 | 6851 | -0.009112 | | 1 1 3 2 | 1 1 1 1 | 58 47 | 4658 | -0.009112 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.029100 | | 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | 0.010547 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.009381 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.011200 | | 1 1 3 2 | 1 16 1 1 | 58 62 | 6158 | -0.009112 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.008977 | | 1 1 3 2 | 33 23 1 1 | 90 69 | 6890 | 0.009112 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.021210 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011455 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.014998 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.034822 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.016733 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.008628 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.009178 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.021476 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013023 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.026227 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.012108 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.009897 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.009045 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.010232 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.015725 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.021210 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011455 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.010534 | | 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.010595 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.010647 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.016710 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.018380 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.008545 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.011202 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.010534 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.015725 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.010534 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.014998 | | 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | -0.010988 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.021210 | | 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | 0.010506 | | 2 1 3 1 | 6 2 1 2 | 51 45 | 13043 | 0.008569 | | 2 1 3 1 | 10 2 1 2 | 55 45 | 13047 | -0.011455 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.037116 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.018119 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.015725 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.015725 | | 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.009991 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.008839 | | 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.010595 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.016710 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.008545 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.011202 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.010534 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.008839 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.014999 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.010648 | | 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | 0.010988 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.021210 | | 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | -0.010507 | | 3 2 2 2 | 5 4 1 1 | 27 90 | 16079 | -0.008569 | | 3 2 2 2 | 9 4 1 1 | 31 90 | 16083 | -0.011455 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.021476 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013023 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.015725 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.009045 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.010232 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.015725 | | 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.009991 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.014999 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.034822 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.016733 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.008628 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.018380 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.037116 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.018119 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.015725 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.009178 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.026227 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.012108 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.009897 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.015725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.008534 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4843954642 13.1810710851 2 0.5009048491 13.6303143017 3 0.5243605428 14.2685761941 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.834955913502995 @@ 4 2 -459.818446528567165 @@ 4 3 -459.794990834894975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7692 % Double Excitation Contribution (+/-): 0.2431 % / 0.9877 % ||T1||/||T2|| : 8.9581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.664919 | | 2 3 | 2 1 | 47 | | -0.211066 | | 3 2 | 1 1 | 23 | | 0.664919 | | 3 2 | 2 1 | 24 | | -0.211066 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.024079 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.024079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5794 % Double Excitation Contribution (+/-): 0.2524 % / 1.1682 % ||T1||/||T2|| : 8.3304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.676671 | | 3 2 | 1 1 | 23 | | -0.676671 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.023897 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.027158 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.023897 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.027158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8359 % Double Excitation Contribution (+/-): 0.1946 % / 0.9695 % ||T1||/||T2|| : 9.2143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.208040 | | 2 3 | 2 1 | 47 | | 0.652624 | | 3 2 | 1 1 | 23 | | 0.208041 | | 3 2 | 2 1 | 24 | | 0.652626 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004329 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004329 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005341 | | 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | 0.005006 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005124 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005341 | | 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | -0.005006 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005124 | | 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | 0.004579 | | 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005388 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.009603 | | 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.006628 | | 4 2 2 1 | 1 1 1 2 | 47 24 | (-) 2347 | 0.004350 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.012218 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.004513 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.005073 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.010164 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.004530 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005844 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.016721 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008039 | | 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.004946 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.007920 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.004530 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005844 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.016721 | | 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.004946 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008039 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.007920 | | 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | -0.004579 | | 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005388 | | 3 1 1 2 | 1 12 2 1 | 24 58 | (-) 5724 | -0.004350 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.012218 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.010164 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.004513 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.009603 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.005073 | | 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.006628 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004484 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.016354 | | 4 1 2 2 | 11 12 1 1 | 57 58 | (-) 5757 | -0.005681 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.004992 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.006264 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005006 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.016354 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.006219 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.004992 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.006264 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.004531 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.004572 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.004531 | | 4 1 2 2 | 1 22 1 1 | 47 68 | (-) 6747 | -0.005681 | | 4 1 2 2 | 5 23 1 1 | 51 69 | (-) 6851 | 0.004847 | | 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | -0.005187 | | 1 1 3 2 | 1 16 1 1 | 58 62 | (-) 6158 | 0.004847 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004484 | | 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | -0.005187 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.006471 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.014707 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.016823 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.006263 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.008126 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.010912 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006597 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.004910 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.012316 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.005716 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.004574 | | 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | -0.004406 | | 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.004332 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.004465 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.005657 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005750 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.008420 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006613 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.009059 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.005593 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.005205 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008012 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.007554 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.005696 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006372 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.010978 | | 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | 0.005272 | | 2 1 3 1 | 6 2 1 2 | 51 45 | (-) 13043 | 0.004436 | | 2 1 3 1 | 10 2 1 2 | 55 45 | (-) 13047 | -0.005686 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.017355 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007995 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005610 | | 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | 0.005165 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.004465 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.005657 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.008420 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.005593 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.005205 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.006471 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.005696 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006372 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.010978 | | 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | 0.005272 | | 3 2 2 2 | 5 4 1 1 | 27 90 | (-) 16079 | 0.004436 | | 3 2 2 2 | 9 4 1 1 | 31 90 | (-) 16083 | 0.005686 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005750 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.010912 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006597 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008012 | | 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | -0.004406 | | 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | 0.005165 | | 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.004332 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.007554 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.014707 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.016823 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.006263 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.008126 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006613 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.009059 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.017355 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007995 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005610 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.004910 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.012316 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.005716 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.004574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.004316 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.3193513776731720 Iter. 1: Coupled cluster CC3 energy : -460.3295733668507523 Iter. 2: Coupled cluster CC3 energy : -460.3300359358256628 Iter. 3: Coupled cluster CC3 energy : -460.3302618189712234 Iter. 4: Coupled cluster CC3 energy : -460.3302800784129545 Iter. 5: Coupled cluster CC3 energy : -460.3302758934664212 Iter. 6: Coupled cluster CC3 energy : -460.3302761311927611 Iter. 7: Coupled cluster CC3 energy : -460.3302763590389191 Iter. 8: Coupled cluster CC3 energy : -460.3302762255678431 Iter. 9: Coupled cluster CC3 energy : -460.3302762061476301 Iter. 10: Coupled cluster CC3 energy : -460.3302761930805218 Iter. 11: Coupled cluster CC3 energy : -460.3302761917267958 CC3 energy converged to within 0.10D-07 is -460.330276191727 Final 2-norm of the CC vector function: 1.10709940D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0712368986 Total RSTAR energy: -460.3193513777 Total CC3 energy: -460.3302761917 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.530792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3675183492 10.0006830050 2 0.4957125471 13.4890245776 3 0.5279675878 14.3667288808 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.962757842499514 @@ 1 2 -459.834563644597552 @@ 1 3 -459.802308603971881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8774 % Double Excitation Contribution : 6.1226 % ||T1||/||T2|| : 3.9157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.920114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.109399 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.053411 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.056188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.193781 Printed all double excitations greater than 0.049488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7737 % Double Excitation Contribution : 5.2263 % ||T1||/||T2|| : 4.2584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.667576 | | 3 3 | 1 1 | 110 | | -0.667576 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.058092 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.058092 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.057523 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.194704 Printed all double excitations greater than 0.045722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9951 % Double Excitation Contribution : 7.0049 % ||T1||/||T2|| : 3.6436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 45 | | -0.710082 | | 1 1 | 3 2 | 46 | | -0.333995 | | 2 2 | 1 1 | 87 | | -0.301832 | | 2 2 | 2 1 | 88 | | 0.209898 | | 3 3 | 1 1 | 110 | | -0.301832 | | 3 3 | 2 1 | 111 | | 0.209898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.075696 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.066096 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.057672 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.057672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.192868 Printed all double excitations greater than 0.052933 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.527968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367524 10.000849 2 0.495716 13.489110 3 0.527970 14.366793 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.802306231374530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8774 % Double Excitation Contribution : 6.1226 % ||T1||/||T2|| : 3.9157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.920114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.109399 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.053412 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.056189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.193781 Printed all double excitations greater than 0.049488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7751 % Double Excitation Contribution : 5.2249 % ||T1||/||T2|| : 4.2590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.667584 | | 3 3 | 1 1 | 110 | | -0.667584 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.058079 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.058079 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.057509 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.194705 Printed all double excitations greater than 0.045716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9951 % Double Excitation Contribution : 7.0049 % ||T1||/||T2|| : 3.6436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 45 | | -0.710084 | | 1 1 | 3 2 | 46 | | -0.333995 | | 2 2 | 1 1 | 87 | | -0.301835 | | 2 2 | 2 1 | 88 | | 0.209901 | | 3 3 | 1 1 | 110 | | -0.301835 | | 3 3 | 2 1 | 111 | | 0.209901 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.075698 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.066095 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.057672 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.057672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.192868 Printed all double excitations greater than 0.052934 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.495716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367617 10.003376 2 0.495750 13.490051 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.834525930705809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8931 % Double Excitation Contribution : 6.1069 % ||T1||/||T2|| : 3.9211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.920146 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.109169 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.053311 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.056113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.193797 Printed all double excitations greater than 0.049424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7942 % Double Excitation Contribution : 5.2058 % ||T1||/||T2|| : 4.2672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.667667 | | 3 3 | 1 1 | 110 | | -0.667667 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.057839 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.057839 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.057388 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.194725 Printed all double excitations greater than 0.045633 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367962 10.012753 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367961 10.012735 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.962314945690878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9488 % Double Excitation Contribution : 6.0512 % ||T1||/||T2|| : 3.9403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.920292 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.108335 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.052895 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.055832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.193854 Printed all double excitations greater than 0.049198 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.484395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2323702896 6.3231172288 2 0.4643140731 12.6346286364 3 0.4830442758 13.1443033805 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.097905902143623 @@ 1 2 -459.865962118658103 @@ 1 3 -459.847231915880911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1535 % Double Excitation Contribution (+/-): 0.1804 % / 0.6662 % ||T1||/||T2|| : 10.8228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.919801 | | 1 1 | 2 2 | 45 | | 0.304048 | | 1 1 | 4 2 | 47 | | 0.203641 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019271 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.022326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6624 % Double Excitation Contribution (+/-): 0.4317 % / 0.9059 % ||T1||/||T2|| : 8.5883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.652024 | | 2 2 | 2 1 | 88 | | -0.224372 | | 3 3 | 1 1 | 110 | | 0.652024 | | 3 3 | 2 1 | 111 | | -0.224372 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.030543 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.030543 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4344 % Double Excitation Contribution (+/-): 0.3182 % / 1.2475 % ||T1||/||T2|| : 7.9291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.664744 | | 2 2 | 2 1 | 88 | | 0.207973 | | 3 3 | 1 1 | 110 | | 0.664744 | | 3 3 | 2 1 | 111 | | -0.207973 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.029797 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.029797 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.042442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025025 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232370 6.323114 2 0.464312 12.634583 3 0.483042 13.144253 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.847233766418753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1535 % Double Excitation Contribution (+/-): 0.1804 % / 0.6662 % ||T1||/||T2|| : 10.8228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.919801 | | 1 1 | 2 2 | 45 | | 0.304048 | | 1 1 | 4 2 | 47 | | 0.203641 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019271 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.022326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6624 % Double Excitation Contribution (+/-): 0.4317 % / 0.9059 % ||T1||/||T2|| : 8.5883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.652024 | | 2 2 | 2 1 | 88 | | -0.224372 | | 3 3 | 1 1 | 110 | | 0.652024 | | 3 3 | 2 1 | 111 | | -0.224372 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.030543 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.030543 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4344 % Double Excitation Contribution (+/-): 0.3182 % / 1.2475 % ||T1||/||T2|| : 7.9291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.664744 | | 2 2 | 2 1 | 88 | | 0.207973 | | 3 3 | 1 1 | 110 | | 0.664744 | | 3 3 | 2 1 | 111 | | -0.207973 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.029797 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.029797 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.042442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025025 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.464312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232369 6.323075 2 0.464323 12.634869 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.865953285308990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1535 % Double Excitation Contribution (+/-): 0.1803 % / 0.6662 % ||T1||/||T2|| : 10.8228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.919800 | | 1 1 | 2 2 | 45 | | 0.304049 | | 1 1 | 4 2 | 47 | | 0.203642 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019271 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.022326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6647 % Double Excitation Contribution (+/-): 0.4307 % / 0.9046 % ||T1||/||T2|| : 8.5959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.652026 | | 2 2 | 2 1 | 88 | | -0.224395 | | 3 3 | 1 1 | 110 | | 0.652026 | | 3 3 | 2 1 | 111 | | -0.224395 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.030503 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.030503 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023111 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232557 6.328191 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232557 6.328191 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.097719436712453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1645 % Double Excitation Contribution (+/-): 0.1776 % / 0.6579 % ||T1||/||T2|| : 10.8941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.919822 | | 1 1 | 2 2 | 45 | | 0.304099 | | 1 1 | 4 2 | 47 | | 0.203653 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019039 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.022137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018282 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.466614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1944026084 5.2899640675 2 0.4214343166 11.4678111093 3 0.4640864429 12.6284345048 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.135873583367015 @@ 2 2 -459.908841875089763 @@ 2 3 -459.866189748810484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9779 % Double Excitation Contribution : 10.0221 % ||T1||/||T2|| : 2.9963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.908194 | | 1 2 | 2 1 | 48 | | 0.215015 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.196733 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.085873 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.063349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.189713 Printed all double excitations greater than 0.063315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9798 % Double Excitation Contribution : 7.0202 % ||T1||/||T2|| : 3.6393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.203179 | | 1 2 | 2 1 | 48 | | 0.883625 | | 1 2 | 3 1 | 49 | | 0.292007 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.055112 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.120137 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.053004 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.087485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192852 Printed all double excitations greater than 0.052991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0143 % Double Excitation Contribution : 5.9857 % ||T1||/||T2|| : 3.9631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.261737 | | 1 2 | 3 1 | 49 | | 0.920125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.054280 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.085235 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.062918 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.059312 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.057526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193922 Printed all double excitations greater than 0.048932 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.464086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194410 5.290152 2 0.421434 11.467795 3 0.464086 12.628421 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.866190263442149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9779 % Double Excitation Contribution : 10.0221 % ||T1||/||T2|| : 2.9963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.908197 | | 1 2 | 2 1 | 48 | | 0.215002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.196733 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.085873 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.063349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.189713 Printed all double excitations greater than 0.063315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9797 % Double Excitation Contribution : 7.0203 % ||T1||/||T2|| : 3.6393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.203165 | | 1 2 | 2 1 | 48 | | 0.883634 | | 1 2 | 3 1 | 49 | | 0.291986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.055113 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.120140 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.053005 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.087485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192852 Printed all double excitations greater than 0.052992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0143 % Double Excitation Contribution : 5.9857 % ||T1||/||T2|| : 3.9632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.261698 | | 1 2 | 3 1 | 49 | | 0.920137 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.054280 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.085236 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.062919 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.059307 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.057526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193922 Printed all double excitations greater than 0.048931 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.421434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194548 5.293929 2 0.421485 11.469184 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.908791426438995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0262 % Double Excitation Contribution : 9.9738 % ||T1||/||T2|| : 3.0044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.908488 | | 1 2 | 2 1 | 48 | | 0.214893 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.196009 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.085657 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.063214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.189764 Printed all double excitations greater than 0.063163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0174 % Double Excitation Contribution : 6.9826 % ||T1||/||T2|| : 3.6498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.203024 | | 1 2 | 2 1 | 48 | | 0.883880 | | 1 2 | 3 1 | 49 | | 0.291968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.054836 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.119524 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.087138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.192891 Printed all double excitations greater than 0.052849 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195231 5.312515 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195230 5.312471 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.135046477235733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2397 % Double Excitation Contribution : 9.7603 % ||T1||/||T2|| : 3.0407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.909773 | | 1 2 | 2 1 | 48 | | 0.214403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.192779 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.084700 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.062581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.189989 Printed all double excitations greater than 0.062483 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.458152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1787716420 4.8646238374 2 0.4058088611 11.0426208361 3 0.4559028123 12.4057465875 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.151504549685285 @@ 2 2 -459.924467330592165 @@ 2 3 -459.874373379441067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7160 % Double Excitation Contribution (+/-): 0.2165 % / 2.0675 % ||T1||/||T2|| : 6.5409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.937630 | | 1 2 | 2 1 | 48 | | 0.243442 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.085432 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.041616 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.030983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197703 Printed all double excitations greater than 0.030226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0728 % Double Excitation Contribution (+/-): 0.4250 % / 1.5022 % ||T1||/||T2|| : 7.1337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.203248 | | 1 2 | 2 1 | 48 | | 0.873330 | | 1 2 | 3 1 | 49 | | 0.367467 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.038540 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.060243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198063 Printed all double excitations greater than 0.027764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0622 % Double Excitation Contribution (+/-): 0.4285 % / 1.5093 % ||T1||/||T2|| : 7.1136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.328244 | | 1 2 | 3 1 | 49 | | 0.910310 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.041726 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.037183 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.031492 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.030913 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.030103 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.028389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198053 Printed all double excitations greater than 0.027841 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178771 4.864609 2 0.405804 11.042485 3 0.455898 12.405607 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.874378520885841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7160 % Double Excitation Contribution (+/-): 0.2165 % / 2.0674 % ||T1||/||T2|| : 6.5409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.937632 | | 1 2 | 2 1 | 48 | | 0.243431 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.085432 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.041616 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.030983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197703 Printed all double excitations greater than 0.030226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0728 % Double Excitation Contribution (+/-): 0.4250 % / 1.5022 % ||T1||/||T2|| : 7.1337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.203238 | | 1 2 | 2 1 | 48 | | 0.873349 | | 1 2 | 3 1 | 49 | | 0.367425 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.038542 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.060245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198063 Printed all double excitations greater than 0.027765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0622 % Double Excitation Contribution (+/-): 0.4285 % / 1.5093 % ||T1||/||T2|| : 7.1137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.328193 | | 1 2 | 3 1 | 49 | | 0.910333 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.041725 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.037183 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.031493 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.030910 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.030099 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.028389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198053 Printed all double excitations greater than 0.027841 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178897 4.868033 2 0.405848 11.043699 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.924427721145264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7291 % Double Excitation Contribution (+/-): 0.2153 % / 2.0556 % ||T1||/||T2|| : 6.5601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.937750 | | 1 2 | 2 1 | 48 | | 0.243278 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.085056 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.041503 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.030825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0868 % Double Excitation Contribution (+/-): 0.4209 % / 1.4923 % ||T1||/||T2|| : 7.1602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.203019 | | 1 2 | 2 1 | 48 | | 0.873490 | | 1 2 | 3 1 | 49 | | 0.367364 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.038229 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.059889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198078 Printed all double excitations greater than 0.027664 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179416 4.882171 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179416 4.882171 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.150859710614554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7806 % Double Excitation Contribution (+/-): 0.2110 % / 2.0084 % ||T1||/||T2|| : 6.6375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.938165 | | 1 2 | 2 1 | 48 | | 0.242766 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.083492 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.041015 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.030261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197768 Printed all double excitations greater than 0.029795 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.466614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1944026084 5.2899640675 2 0.4214343166 11.4678111093 3 0.4640864429 12.6284345048 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.135873583366902 @@ 3 2 -459.908841875089763 @@ 3 3 -459.866189748810427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9779 % Double Excitation Contribution : 10.0221 % ||T1||/||T2|| : 2.9963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.908194 | | 1 3 | 2 1 | 59 | | 0.215015 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.196733 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.085873 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.063349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.189713 Printed all double excitations greater than 0.063315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9798 % Double Excitation Contribution : 7.0202 % ||T1||/||T2|| : 3.6393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.203179 | | 1 3 | 2 1 | 59 | | 0.883625 | | 1 3 | 3 1 | 60 | | 0.292007 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.053004 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.055112 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.120137 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.087485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192852 Printed all double excitations greater than 0.052991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0143 % Double Excitation Contribution : 5.9857 % ||T1||/||T2|| : 3.9631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.261737 | | 1 3 | 3 1 | 60 | | 0.920125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.057526 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.054280 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.059312 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.062918 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.085235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193922 Printed all double excitations greater than 0.048932 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.464086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194410 5.290152 2 0.421434 11.467795 3 0.464086 12.628421 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.866190263442149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9779 % Double Excitation Contribution : 10.0221 % ||T1||/||T2|| : 2.9963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.908197 | | 1 3 | 2 1 | 59 | | 0.215002 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.196733 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.085873 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.063349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.189713 Printed all double excitations greater than 0.063315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9797 % Double Excitation Contribution : 7.0203 % ||T1||/||T2|| : 3.6393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.203165 | | 1 3 | 2 1 | 59 | | 0.883634 | | 1 3 | 3 1 | 60 | | 0.291986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.053005 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.055113 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.120140 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.087485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192852 Printed all double excitations greater than 0.052992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0143 % Double Excitation Contribution : 5.9857 % ||T1||/||T2|| : 3.9632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.261698 | | 1 3 | 3 1 | 60 | | 0.920137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.057526 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.054280 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.059307 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.062919 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.085236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193922 Printed all double excitations greater than 0.048931 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.421434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194548 5.293929 2 0.421485 11.469184 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.908791426438995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0262 % Double Excitation Contribution : 9.9738 % ||T1||/||T2|| : 3.0044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.908488 | | 1 3 | 2 1 | 59 | | 0.214893 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.196009 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.085657 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.063214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.189764 Printed all double excitations greater than 0.063163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0174 % Double Excitation Contribution : 6.9826 % ||T1||/||T2|| : 3.6498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.203024 | | 1 3 | 2 1 | 59 | | 0.883880 | | 1 3 | 3 1 | 60 | | 0.291968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.054836 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.119524 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.087138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.192891 Printed all double excitations greater than 0.052849 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195231 5.312515 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195230 5.312471 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.135046477235733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2397 % Double Excitation Contribution : 9.7603 % ||T1||/||T2|| : 3.0407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.909773 | | 1 3 | 2 1 | 59 | | 0.214403 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.192779 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.084700 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.062581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.189989 Printed all double excitations greater than 0.062483 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.458152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1787716420 4.8646238374 2 0.4058088611 11.0426208361 3 0.4559028123 12.4057465875 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.151504549685285 @@ 3 2 -459.924467330592108 @@ 3 3 -459.874373379441067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7160 % Double Excitation Contribution (+/-): 0.2165 % / 2.0675 % ||T1||/||T2|| : 6.5409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.937630 | | 1 3 | 2 1 | 59 | | 0.243442 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.030983 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.085432 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.041616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197703 Printed all double excitations greater than 0.030226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0728 % Double Excitation Contribution (+/-): 0.4250 % / 1.5022 % ||T1||/||T2|| : 7.1337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.203248 | | 1 3 | 2 1 | 59 | | 0.873330 | | 1 3 | 3 1 | 60 | | 0.367467 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.038540 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.060243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198063 Printed all double excitations greater than 0.027764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0622 % Double Excitation Contribution (+/-): 0.4285 % / 1.5093 % ||T1||/||T2|| : 7.1136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.328244 | | 1 3 | 3 1 | 60 | | 0.910310 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.028389 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.041726 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.030913 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.030103 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.031492 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.037183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198053 Printed all double excitations greater than 0.027841 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178771 4.864609 2 0.405804 11.042485 3 0.455898 12.405607 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.874378520885841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7160 % Double Excitation Contribution (+/-): 0.2165 % / 2.0674 % ||T1||/||T2|| : 6.5409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.937632 | | 1 3 | 2 1 | 59 | | 0.243431 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.030983 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.085432 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.041616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197703 Printed all double excitations greater than 0.030226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0728 % Double Excitation Contribution (+/-): 0.4250 % / 1.5022 % ||T1||/||T2|| : 7.1337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.203238 | | 1 3 | 2 1 | 59 | | 0.873349 | | 1 3 | 3 1 | 60 | | 0.367425 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.038542 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.060245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198063 Printed all double excitations greater than 0.027765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0622 % Double Excitation Contribution (+/-): 0.4285 % / 1.5093 % ||T1||/||T2|| : 7.1137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.328193 | | 1 3 | 3 1 | 60 | | 0.910333 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.028389 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.041725 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.030910 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.030099 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.031493 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.037183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198053 Printed all double excitations greater than 0.027841 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178897 4.868033 2 0.405848 11.043699 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.924427721145264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7291 % Double Excitation Contribution (+/-): 0.2153 % / 2.0556 % ||T1||/||T2|| : 6.5601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.937750 | | 1 3 | 2 1 | 59 | | 0.243278 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.030825 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.085056 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.041503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0868 % Double Excitation Contribution (+/-): 0.4209 % / 1.4923 % ||T1||/||T2|| : 7.1602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.203019 | | 1 3 | 2 1 | 59 | | 0.873490 | | 1 3 | 3 1 | 60 | | 0.367364 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.038229 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.059889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198078 Printed all double excitations greater than 0.027664 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179416 4.882171 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179416 4.882171 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.150859710614498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7806 % Double Excitation Contribution (+/-): 0.2110 % / 2.0084 % ||T1||/||T2|| : 6.6375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.938165 | | 1 3 | 2 1 | 59 | | 0.242766 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.030261 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.083492 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.041015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197768 Printed all double excitations greater than 0.029795 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.544482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4956972631 13.4886086783 2 0.4977807711 13.5453038134 3 0.5428858539 14.7726755531 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.834578928615940 @@ 4 2 -459.832495420675286 @@ 4 3 -459.787390337811189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0392 % Double Excitation Contribution : 5.9608 % ||T1||/||T2|| : 3.9719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.664983 | | 3 2 | 1 1 | 23 | | 0.664983 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.052918 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.057966 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061773 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052918 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.057966 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.193948 Printed all double excitations greater than 0.048829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2407 % Double Excitation Contribution : 5.7593 % ||T1||/||T2|| : 4.0452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.656842 | | 3 2 | 1 1 | 23 | | 0.656842 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049784 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.058464 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.049784 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049784 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.058464 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.049784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.194155 Printed all double excitations greater than 0.047997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3905 % Double Excitation Contribution : 5.6095 % ||T1||/||T2|| : 4.1021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.648520 | | 3 2 | 2 1 | 24 | | -0.648517 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010467 | | 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | 0.010598 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010413 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010467 | | 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | -0.010598 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010413 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.014736 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.012003 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.035663 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.016383 | | 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | -0.016213 | | 4 2 2 1 | 5 3 1 1 | 51 3 | 251 | 0.009546 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.013447 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.035663 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016213 | | 1 2 3 1 | 33 3 1 1 | 90 3 | 290 | -0.009546 | | 1 2 3 1 | 2 2 1 2 | 59 25 | 2459 | -0.017325 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.017325 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.035663 | | 3 1 1 2 | 3 1 1 1 | 3 47 | 4603 | 0.009546 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016214 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.017325 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.014736 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.013447 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.012003 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.035663 | | 3 1 1 2 | 3 16 1 1 | 3 62 | 6103 | 0.009546 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.016383 | | 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | -0.016214 | | 3 1 1 2 | 2 24 2 1 | 25 70 | 6925 | -0.017325 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.037585 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.010963 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.013536 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.009798 | | 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | -0.011249 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.037585 | | 4 1 2 2 | 11 12 1 1 | 57 58 | 5757 | 0.011249 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.010963 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.013536 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.037585 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.010963 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.013536 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.009798 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.009798 | | 4 1 2 2 | 1 22 1 1 | 47 68 | 6747 | 0.011249 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.037585 | | 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | 0.011249 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.010963 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.013536 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.009798 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.022706 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011843 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.017583 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.045146 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.020993 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.009839 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.009646 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.025994 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.009513 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013900 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.029425 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.013490 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.010767 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.010499 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.010952 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.016190 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.022706 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011843 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.010784 | | 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.012502 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.012615 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.017954 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021422 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.012101 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.010784 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.016190 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.010784 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.017583 | | 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | -0.011924 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.022706 | | 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | 0.011110 | | 2 1 3 1 | 10 2 1 2 | 55 45 | 13047 | -0.011843 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.042586 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.009513 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.018918 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.016190 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.016190 | | 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.010500 | | 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.012502 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.017954 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.012101 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.010784 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.017583 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.012615 | | 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | 0.011924 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.022706 | | 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | -0.011110 | | 3 2 2 2 | 9 4 1 1 | 31 90 | 16083 | -0.011843 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.025994 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.009513 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013900 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.016190 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.010499 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.010952 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.016190 | | 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.010501 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.017583 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.045147 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.020994 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.009839 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.021422 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.042586 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.009513 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.018918 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.016190 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.009646 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.029425 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.013490 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.010767 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.016190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.194310 Printed all double excitations greater than 0.009474 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.542886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495698 13.488620 2 0.497781 13.545306 3 0.542886 14.772689 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.787389847138343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0392 % Double Excitation Contribution : 5.9608 % ||T1||/||T2|| : 3.9719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.664983 | | 3 2 | 1 1 | 23 | | 0.664983 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.052918 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.057966 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061773 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052918 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.057966 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.193948 Printed all double excitations greater than 0.048829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2407 % Double Excitation Contribution : 5.7593 % ||T1||/||T2|| : 4.0452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.656842 | | 3 2 | 1 1 | 23 | | 0.656842 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049784 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.058464 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.049784 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049784 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.058464 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.049784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.194155 Printed all double excitations greater than 0.047997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3905 % Double Excitation Contribution : 5.6095 % ||T1||/||T2|| : 4.1021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.648520 | | 3 2 | 2 1 | 24 | | -0.648517 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010467 | | 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | 0.010598 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010413 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010467 | | 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | -0.010598 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010413 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.014736 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.012003 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.035663 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.016383 | | 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | -0.016213 | | 4 2 2 1 | 5 3 1 1 | 51 3 | 251 | 0.009546 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.013447 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.035663 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016213 | | 1 2 3 1 | 33 3 1 1 | 90 3 | 290 | -0.009546 | | 1 2 3 1 | 2 2 1 2 | 59 25 | 2459 | -0.017325 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.017325 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.035663 | | 3 1 1 2 | 3 1 1 1 | 3 47 | 4603 | 0.009546 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016214 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.017325 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.014736 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.013447 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.012003 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.035663 | | 3 1 1 2 | 3 16 1 1 | 3 62 | 6103 | 0.009546 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.016383 | | 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | -0.016214 | | 3 1 1 2 | 2 24 2 1 | 25 70 | 6925 | -0.017325 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.037585 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.010963 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.013536 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.009798 | | 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | -0.011249 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.037585 | | 4 1 2 2 | 11 12 1 1 | 57 58 | 5757 | 0.011249 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.010963 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.013536 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.037585 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.010963 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.013536 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.009798 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.009798 | | 4 1 2 2 | 1 22 1 1 | 47 68 | 6747 | 0.011249 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.037585 | | 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | 0.011249 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.010963 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.013536 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.009798 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.022706 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011843 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.017583 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.045146 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.020993 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.009839 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.009646 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.025994 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.009513 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013900 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.029425 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.013490 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.010767 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.010499 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.010952 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.016190 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.022706 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011843 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.010784 | | 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.012502 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.012615 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.017954 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021422 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.012101 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.010784 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.016190 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.010784 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.017583 | | 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | -0.011924 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.022706 | | 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | 0.011110 | | 2 1 3 1 | 10 2 1 2 | 55 45 | 13047 | -0.011843 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.042586 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.009513 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.018918 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.016190 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.016190 | | 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.010500 | | 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.012502 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.017954 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.012101 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.010784 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.017583 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.012615 | | 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | 0.011924 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.022706 | | 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | -0.011110 | | 3 2 2 2 | 9 4 1 1 | 31 90 | 16083 | -0.011843 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.025994 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.009513 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013900 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.016190 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.010499 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.010952 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.016190 | | 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.010501 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.017583 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.045147 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.020994 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.009839 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.021422 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.042586 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.009513 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.018918 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.016190 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.009646 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.029425 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.013490 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.010767 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.016190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.194310 Printed all double excitations greater than 0.009474 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.497781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495749 13.490016 2 0.497822 13.546427 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.832454162348483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0727 % Double Excitation Contribution : 5.9273 % ||T1||/||T2|| : 3.9838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.665143 | | 3 2 | 1 1 | 23 | | 0.665143 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.052749 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.057645 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061624 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052749 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.057645 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.193982 Printed all double excitations greater than 0.048692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2687 % Double Excitation Contribution : 5.7313 % ||T1||/||T2|| : 4.0556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.656947 | | 3 2 | 1 1 | 23 | | 0.656947 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049602 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.058164 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.049602 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049602 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.058164 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.049602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.194184 Printed all double excitations greater than 0.047880 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.495749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495750 13.490032 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.834526615245238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0727 % Double Excitation Contribution : 5.9273 % ||T1||/||T2|| : 3.9838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.665143 | | 3 2 | 1 1 | 23 | | 0.665143 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.052749 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.057645 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061624 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052749 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.057645 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.193982 Printed all double excitations greater than 0.048692 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.524361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4830145586 13.1434947327 2 0.4992255843 13.5846191809 3 0.5233326486 14.2406057696 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.847261633141898 @@ 4 2 -459.831050607459872 @@ 4 3 -459.806943543165403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4273 % Double Excitation Contribution (+/-): 0.3200 % / 1.2527 % ||T1||/||T2|| : 7.9112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.664720 | | 2 3 | 2 1 | 47 | | -0.207965 | | 3 2 | 1 1 | 23 | | 0.664720 | | 3 2 | 2 1 | 24 | | -0.207965 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.029920 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.029920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0964 % Double Excitation Contribution (+/-): 0.3393 % / 1.5643 % ||T1||/||T2|| : 7.1786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.675360 | | 3 2 | 1 1 | 23 | | -0.675360 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.029941 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030226 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.029941 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.198087 Printed all double excitations greater than 0.027594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5312 % Double Excitation Contribution (+/-): 0.2526 % / 1.2163 % ||T1||/||T2|| : 8.1903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.210274 | | 2 3 | 2 1 | 47 | | 0.651117 | | 3 2 | 1 1 | 23 | | 0.210274 | | 3 2 | 2 1 | 24 | | 0.651117 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005516 | | 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | 0.005199 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005222 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005516 | | 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | -0.005199 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005222 | | 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | 0.005106 | | 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005763 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.010363 | | 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.006804 | | 4 2 2 1 | 1 1 1 2 | 47 24 | (-) 2347 | 0.005305 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.014979 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.005389 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.005384 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.011196 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.004874 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.006264 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017923 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008257 | | 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.005096 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008208 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.004874 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.006264 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017923 | | 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.005096 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008257 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008208 | | 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | -0.005106 | | 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005763 | | 3 1 1 2 | 1 12 2 1 | 24 58 | (-) 5724 | -0.005305 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.014979 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.011196 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005389 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.010363 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.005384 | | 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.006804 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.021839 | | 4 1 2 2 | 11 12 1 1 | 57 58 | (-) 5757 | -0.006240 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.005321 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.005868 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.007718 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005216 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.021839 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.005321 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.007417 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.005868 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.007718 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.004987 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005054 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.004987 | | 4 1 2 2 | 1 22 1 1 | 47 68 | (-) 6747 | -0.006240 | | 4 1 2 2 | 5 23 1 1 | 51 69 | (-) 6851 | 0.004876 | | 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | -0.005417 | | 1 1 3 2 | 1 16 1 1 | 58 62 | (-) 6158 | 0.004876 | | 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | -0.005417 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.007596 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.018368 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.021584 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.007603 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.010104 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.013149 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.007024 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.006608 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.013790 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.006380 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.004966 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.005364 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.006590 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006989 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.009129 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007582 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.010509 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.006043 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.005347 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008283 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.008890 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.006195 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006826 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011856 | | 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | 0.005603 | | 2 1 3 1 | 10 2 1 2 | 55 45 | (-) 13047 | -0.005912 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.019969 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008400 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005846 | | 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | 0.005380 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.005364 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.006590 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.009129 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.006043 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.005347 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.007596 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.006195 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006826 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011856 | | 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | 0.005603 | | 3 2 2 2 | 9 4 1 1 | 31 90 | (-) 16083 | 0.005912 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006989 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.013149 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.007024 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008283 | | 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | 0.005380 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.008890 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.018368 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.021584 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.007603 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.010104 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007582 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.010509 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.019969 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008400 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005846 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.006608 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.013790 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.006380 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.004966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.004848 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483013 13.143454 2 0.499224 13.584574 3 0.523332 14.240580 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.806944481686685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4273 % Double Excitation Contribution (+/-): 0.3200 % / 1.2527 % ||T1||/||T2|| : 7.9112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.664719 | | 2 3 | 2 1 | 47 | | -0.207968 | | 3 2 | 1 1 | 23 | | 0.664719 | | 3 2 | 2 1 | 24 | | -0.207968 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.029920 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.029920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0964 % Double Excitation Contribution (+/-): 0.3393 % / 1.5643 % ||T1||/||T2|| : 7.1786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.675360 | | 3 2 | 1 1 | 23 | | -0.675360 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.029941 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030226 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.029941 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.198087 Printed all double excitations greater than 0.027594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5312 % Double Excitation Contribution (+/-): 0.2526 % / 1.2163 % ||T1||/||T2|| : 8.1903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.210276 | | 2 3 | 2 1 | 47 | | 0.651117 | | 3 2 | 1 1 | 23 | | 0.210276 | | 3 2 | 2 1 | 24 | | 0.651117 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005516 | | 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | 0.005199 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005222 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005516 | | 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | -0.005199 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005222 | | 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | 0.005106 | | 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005763 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.010363 | | 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.006804 | | 4 2 2 1 | 1 1 1 2 | 47 24 | (-) 2347 | 0.005305 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.014979 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.005389 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.005384 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.011196 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.004874 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.006264 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017923 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008257 | | 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.005096 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008208 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.004874 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.006264 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017923 | | 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.005096 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008257 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008208 | | 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | -0.005106 | | 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005763 | | 3 1 1 2 | 1 12 2 1 | 24 58 | (-) 5724 | -0.005305 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.014979 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.011196 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005389 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.010363 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.005384 | | 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.006804 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.021839 | | 4 1 2 2 | 11 12 1 1 | 57 58 | (-) 5757 | -0.006240 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.005321 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.005868 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.007718 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005216 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.021839 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.005321 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.007417 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.005868 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.007718 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.004987 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005054 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.004987 | | 4 1 2 2 | 1 22 1 1 | 47 68 | (-) 6747 | -0.006240 | | 4 1 2 2 | 5 23 1 1 | 51 69 | (-) 6851 | 0.004876 | | 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | -0.005416 | | 1 1 3 2 | 1 16 1 1 | 58 62 | (-) 6158 | 0.004876 | | 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | -0.005416 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.007596 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.018368 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.021584 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.007603 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.010104 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.013149 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.007024 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.006608 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.013790 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.006380 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.004966 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.005364 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.006590 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006989 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.009129 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007582 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.010509 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.006043 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.005347 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008283 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.008890 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.006195 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006826 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011856 | | 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | 0.005603 | | 2 1 3 1 | 10 2 1 2 | 55 45 | (-) 13047 | -0.005912 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.019969 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008400 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005846 | | 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | 0.005380 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.005364 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.006590 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.009129 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.006043 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.005347 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.007596 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.006195 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006826 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011856 | | 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | 0.005603 | | 3 2 2 2 | 9 4 1 1 | 31 90 | (-) 16083 | 0.005912 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006989 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.013149 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.007024 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008283 | | 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | 0.005380 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.008890 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.018368 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.021584 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.007603 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.010104 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007582 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.010509 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.019969 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008400 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005846 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.006608 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.013790 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.006380 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.004966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.004848 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.499224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483031 13.143938 2 0.499252 13.585349 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.831023804195638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4311 % Double Excitation Contribution (+/-): 0.3190 % / 1.2500 % ||T1||/||T2|| : 7.9207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.664730 | | 2 3 | 2 1 | 47 | | -0.207987 | | 3 2 | 1 1 | 23 | | 0.664730 | | 3 2 | 2 1 | 24 | | -0.207987 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.029864 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.029864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.025051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1018 % Double Excitation Contribution (+/-): 0.3382 % / 1.5600 % ||T1||/||T2|| : 7.1891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.675376 | | 3 2 | 1 1 | 23 | | -0.675376 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.029873 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030177 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.029873 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.198093 Printed all double excitations greater than 0.027555 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483047 13.144387 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.847228824669060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4344 % Double Excitation Contribution (+/-): 0.3181 % / 1.2475 % ||T1||/||T2|| : 7.9293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.664740 | | 2 3 | 2 1 | 47 | | -0.207992 | | 3 2 | 1 1 | 23 | | 0.664740 | | 3 2 | 2 1 | 24 | | -0.207992 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.029804 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.029804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025025 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0712368986 Total MP2 energy: -460.2995162466 Total CC2 energy: -460.3005360812 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3739313 | 10.17519 | 82068.428 | 96.92 | | ^1A1 | 2 | 0.5007731 | 13.62673 | 109907.001 | 96.97 | | ^1A1 | 3 | 0.5331369 | 14.50739 | 117010.014 | 96.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2326981 | 6.33204 | 51071.324 | 99.47 | | ^3A1 | 2 | 0.4670779 | 12.70984 | 102511.752 | 99.15 | | ^3A1 | 3 | 0.4867865 | 13.24613 | 106837.279 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2066103 | 5.62215 | 45345.709 | 95.61 | | ^1B1 | 2 | 0.4257057 | 11.58404 | 93431.611 | 95.76 | | ^1B1 | 3 | 0.4669813 | 12.70721 | 102490.551 | 96.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1864849 | 5.07451 | 40928.696 | 98.89 | | ^3B1 | 2 | 0.4092493 | 11.13624 | 89819.828 | 98.79 | | ^3B1 | 3 | 0.4579479 | 12.46140 | 100507.948 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2066103 | 5.62215 | 45345.709 | 95.61 | | ^1B2 | 2 | 0.4257057 | 11.58404 | 93431.611 | 95.76 | | ^1B2 | 3 | 0.4669813 | 12.70721 | 102490.551 | 96.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1864849 | 5.07451 | 40928.696 | 98.89 | | ^3B2 | 2 | 0.4092493 | 11.13624 | 89819.828 | 98.79 | | ^3B2 | 3 | 0.4579479 | 12.46140 | 100507.948 | 98.71 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5007731 | 13.62673 | 109906.997 | 96.48 | | ^1A2 | 2 | 0.5030882 | 13.68973 | 110415.088 | 96.62 | | ^1A2 | 3 | 0.5493399 | 14.94830 | 120566.170 | 96.83 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4867859 | 13.24612 | 106837.158 | 99.00 | | ^3A2 | 2 | 0.5045373 | 13.72916 | 110733.141 | 98.86 | | ^3A2 | 3 | 0.5278260 | 14.36288 | 115844.420 | 99.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9266048063 2 ^1A1 -459.7997629348 3 ^1A1 -459.7673992262 1 ^3A1 -460.0678380057 2 ^3A1 -459.8334581663 3 ^3A1 -459.8137496165 1 ^1B1 -460.0939258248 2 ^1B1 -459.8748303331 3 ^1B1 -459.8335547665 1 ^3B1 -460.1140512168 2 ^3B1 -459.8912868303 3 ^3B1 -459.8425881722 1 ^1B2 -460.0939258248 2 ^1B2 -459.8748303331 3 ^1B2 -459.8335547665 1 ^3B2 -460.1140512168 2 ^3B2 -459.8912868303 3 ^3B2 -459.8425881722 1 ^1A2 -459.7997629523 2 ^1A2 -459.7974479186 3 ^1A2 -459.7511961876 1 ^3A2 -459.8137501689 2 ^3A2 -459.7959987606 3 ^3A2 -459.7727100597 Total SCF energy: -460.0712368986 Total RSTAR energy: -460.3005360812 Total CCSD energy: -460.3193513777 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3714855 | 10.10863 | 81531.641 | 94.91 | | ^1A1 | 2 | 0.4976356 | 13.54135 | 109218.392 | 95.83 | | ^1A1 | 3 | 0.5307915 | 14.44357 | 116495.271 | 94.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2314170 | 6.29718 | 50790.167 | 99.27 | | ^3A1 | 2 | 0.4651010 | 12.65604 | 102077.870 | 98.94 | | ^3A1 | 3 | 0.4843945 | 13.18105 | 106312.313 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2003401 | 5.45153 | 43969.577 | 92.16 | | ^1B1 | 2 | 0.4243599 | 11.54742 | 93136.241 | 94.55 | | ^1B1 | 3 | 0.4666145 | 12.69723 | 102410.043 | 95.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1828313 | 4.97509 | 40126.826 | 98.22 | | ^3B1 | 2 | 0.4077874 | 11.09646 | 89498.982 | 98.56 | | ^3B1 | 3 | 0.4581517 | 12.46694 | 100552.666 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2003401 | 5.45153 | 43969.577 | 92.16 | | ^1B2 | 2 | 0.4243599 | 11.54742 | 93136.241 | 94.55 | | ^1B2 | 3 | 0.4666145 | 12.69723 | 102410.043 | 95.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1828313 | 4.97509 | 40126.826 | 98.22 | | ^3B2 | 2 | 0.4077874 | 11.09646 | 89498.982 | 98.56 | | ^3B2 | 3 | 0.4581517 | 12.46694 | 100552.666 | 98.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4976354 | 13.54135 | 109218.348 | 95.26 | | ^1A2 | 2 | 0.4997228 | 13.59815 | 109676.484 | 95.43 | | ^1A2 | 3 | 0.5444816 | 14.81610 | 119499.908 | 95.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4843955 | 13.18107 | 106312.515 | 98.77 | | ^3A2 | 2 | 0.5009048 | 13.63031 | 109935.906 | 98.58 | | ^3A2 | 3 | 0.5243605 | 14.26858 | 115083.836 | 98.84 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9478658840 2 ^1A1 -459.8217157637 3 ^1A1 -459.7885598631 1 ^3A1 -460.0879343470 2 ^3A1 -459.8542503763 3 ^3A1 -459.8349568347 1 ^1B1 -460.1190112439 2 ^1B1 -459.8949914368 3 ^1B1 -459.8527368854 1 ^3B1 -460.1365201037 2 ^3B1 -459.9115640063 3 ^3B1 -459.8611997167 1 ^1B2 -460.1190112439 2 ^1B2 -459.8949914368 3 ^1B2 -459.8527368854 1 ^3B2 -460.1365201037 2 ^3B2 -459.9115640063 3 ^3B2 -459.8611997167 1 ^1A2 -459.8217159618 2 ^1A2 -459.8196285418 3 ^1A2 -459.7748697281 1 ^3A2 -459.8349559135 2 ^3A2 -459.8184465286 3 ^3A2 -459.7949908349 Total SCF energy: -460.0712368986 Total RSTAR energy: -460.3193513777 Total CC3 energy: -460.3302761917 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3679612 | 10.01273 | 80758.158 | 93.95 | | ^1A1 | 2 | 0.4957503 | 13.49005 | 108804.605 | 94.79 | | ^1A1 | 3 | 0.5279700 | 14.36679 | 115876.011 | 93.00 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2325568 | 6.32819 | 51040.308 | 99.16 | | ^3A1 | 2 | 0.4643229 | 12.63487 | 101907.098 | 98.66 | | ^3A1 | 3 | 0.4830424 | 13.14425 | 106015.557 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1952297 | 5.31247 | 42847.969 | 90.24 | | ^1B1 | 2 | 0.4214848 | 11.46918 | 92505.213 | 93.02 | | ^1B1 | 3 | 0.4640859 | 12.62842 | 101855.087 | 94.01 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1794165 | 4.88217 | 39377.366 | 97.78 | | ^3B1 | 2 | 0.4058485 | 11.04370 | 89073.443 | 98.09 | | ^3B1 | 3 | 0.4558977 | 12.40561 | 100057.972 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1952297 | 5.31247 | 42847.969 | 90.24 | | ^1B2 | 2 | 0.4214848 | 11.46918 | 92505.213 | 93.02 | | ^1B2 | 3 | 0.4640859 | 12.62842 | 101855.087 | 94.01 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1794165 | 4.88217 | 39377.366 | 97.78 | | ^3B2 | 2 | 0.4058485 | 11.04370 | 89073.443 | 98.09 | | ^3B2 | 3 | 0.4558977 | 12.40561 | 100057.972 | 98.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4957496 | 13.49003 | 108804.455 | 94.07 | | ^1A2 | 2 | 0.4978220 | 13.54643 | 109259.305 | 94.27 | | ^1A2 | 3 | 0.5428863 | 14.77269 | 119149.779 | 94.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4830474 | 13.14439 | 106016.642 | 98.43 | | ^3A2 | 2 | 0.4992524 | 13.58535 | 109573.233 | 98.10 | | ^3A2 | 3 | 0.5233317 | 14.24058 | 114858.033 | 98.53 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9623149457 2 ^1A1 -459.8345259307 3 ^1A1 -459.8023062314 1 ^3A1 -460.0977194367 2 ^3A1 -459.8659532853 3 ^3A1 -459.8472337664 1 ^1B1 -460.1350464772 2 ^1B1 -459.9087914264 3 ^1B1 -459.8661902634 1 ^3B1 -460.1508597106 2 ^3B1 -459.9244277211 3 ^3B1 -459.8743785209 1 ^1B2 -460.1350464772 2 ^1B2 -459.9087914264 3 ^1B2 -459.8661902634 1 ^3B2 -460.1508597106 2 ^3B2 -459.9244277211 3 ^3B2 -459.8743785209 1 ^1A2 -459.8345266152 2 ^1A2 -459.8324541623 3 ^1A2 -459.7873898471 1 ^3A2 -459.8472288247 2 ^3A2 -459.8310238042 3 ^3A2 -459.8069444817 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 12794.391 3220.553 Date and time (Linux) : Wed Jan 22 19:38:34 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 33 minutes 20 seconds Total wall time used in DALTON: 53 minutes 42 seconds Date and time (Linux) : Wed Jan 22 19:38:34 2020 Host name : nazare095.cluster