************************************************************************ *************** 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) : Thu Jan 16 08:45:36 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-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-pVTZ 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 3.300 ******************************************************************* *********** 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-pVTZ" 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-pVTZ" 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 0.09244385 Isotope 1 1 : 0.00000000 0.00000000 -3.20755615 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- 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 -3.2075561535 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0924438465 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 : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.987278 0.000000 1.000000 0.000000 IC 2.987278 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 169177.11 MHz ( 5.643141 cm-1) @ Nuclear repulsion energy : 5.151515151515 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 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 -1.63601076 -4.15832431 -13.87067687 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254767 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.27 seconds Total CPU time used in HERMIT: 0.32 seconds Total wall time used in HERMIT: 0.12 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 -104.884257 -10.683723 -8.072319 -2.407274 -0.661603 -0.333481 -0.222224 -0.189731 -0.021535 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) : Thu Jan 16 08:45:37 2020 Host name : nazare094.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 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** 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 ) @ 1 -459.971652459 1.21D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004072 @ MULPOP H 0.07; Cl -0.07; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.031339188 2.45D-01 -5.97D-02 5 2 2 0 Virial theorem: -V/T = 1.999983 @ MULPOP H 0.18; Cl -0.18; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.035279981 7.17D-02 -3.94D-03 5 2 2 0 Virial theorem: -V/T = 2.001192 @ MULPOP H 0.18; Cl -0.18; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.035735939 1.74D-02 -4.56D-04 5 2 2 0 Virial theorem: -V/T = 2.000832 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 5 -460.035798811 4.79D-03 -6.29D-05 5 2 2 0 Virial theorem: -V/T = 2.000858 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 6 -460.035803660 1.32D-03 -4.85D-06 5 2 2 0 Virial theorem: -V/T = 2.000864 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 7 -460.035803917 1.28D-04 -2.57D-07 5 2 2 0 Virial theorem: -V/T = 2.000866 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 8 -460.035803919 2.96D-05 -2.49D-09 5 2 2 0 Virial theorem: -V/T = 2.000866 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 9 -460.035803919 4.79D-06 -1.17D-10 5 2 2 0 Virial theorem: -V/T = 2.000866 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 10 -460.035803919 7.98D-07 -2.44D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.035803919112 7.98D-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 -104.86290111 -10.58041513 -8.04688077 -1.06369174 -0.52913058 0.01567583 0.30830720 0.36836879 0.49015804 0.66757350 0.75679914 1.27751596 1.46085008 1.77749420 1.90435746 2.24069256 2.24110961 2.39128009 2.74332366 3.39468503 4.05751103 4.31662486 4.67756479 4.76324735 5.49729265 2 B1 -8.04512417 -0.46599336 0.43527251 0.57466627 0.91955476 1.73453405 2.25786767 2.37748701 2.41702133 3.65387298 3.92132505 4.36339945 3 B2 -8.04512417 -0.46599336 0.43527251 0.57466627 0.91955476 1.73453405 2.25786767 2.37748701 2.41702133 3.65387298 3.92132505 4.36339945 4 A2 0.66757350 2.24110961 2.39128009 3.39468503 E(LUMO) : 0.01567583 au (symmetry 1) - E(HOMO) : -0.46599336 au (symmetry 3) ------------------------------------------ gap : 0.48166919 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.112 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.035803919112 @ Nuclear repulsion: 5.151515151515 @ Electronic energy: -465.187319070627 @ Final gradient norm: 0.000000798448 Date and time (Linux) : Thu Jan 16 08:45:37 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 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 0.0001 -0.0003 0.1394 0.5429 0.6644 0.0892 2 H :s -0.0000 -0.0003 0.0002 -0.0171 0.0033 -0.1781 -1.7968 3 H :s -0.0000 -0.0004 -0.0001 -0.0376 -0.0538 0.7547 1.6188 4 H :pz 0.0000 -0.0000 -0.0001 0.0038 0.0047 -0.0101 -0.0052 5 H :pz -0.0000 -0.0003 0.0000 0.0128 0.0349 -0.0149 0.0120 6 H :dxx 0.0000 0.0000 -0.0000 -0.0002 -0.0018 0.0088 0.0741 7 H :dyy 0.0000 0.0000 -0.0000 -0.0002 -0.0018 0.0088 0.0741 8 H :dzz -0.0000 -0.0001 -0.0001 0.0018 0.0009 0.0078 0.0774 9 Cl :s 1.0000 0.0006 0.0002 -0.0015 0.0011 0.0069 0.0065 10 Cl :s -0.0001 -0.9948 0.0041 -0.0134 0.0028 0.0399 0.0621 11 Cl :s -0.0004 0.0117 -0.0017 0.9440 -0.1618 -0.1271 0.1006 12 Cl :s 0.0000 -0.0045 -0.0011 0.0050 0.0009 0.0505 -0.2174 13 Cl :s 0.0002 0.0022 0.0007 0.0100 -0.0862 -0.6129 0.3852 14 Cl :pz -0.0000 0.0041 1.0063 -0.0026 -0.0003 -0.1109 0.0222 15 Cl :pz 0.0001 0.0018 0.0242 -0.0242 -0.7374 0.1992 -0.1035 16 Cl :pz -0.0000 -0.0000 -0.0083 0.0077 0.0123 0.1610 -0.0328 17 Cl :pz -0.0000 -0.0011 -0.0111 0.0067 0.0324 0.5647 0.0555 18 Cl :dxx 0.0001 -0.0011 0.0004 0.0016 -0.0063 -0.0018 -0.0245 19 Cl :dyy 0.0001 -0.0011 0.0004 0.0016 -0.0063 -0.0018 -0.0245 20 Cl :dzz 0.0001 -0.0017 0.0001 0.0039 0.0133 0.0200 -0.0666 21 Cl :dxx 0.0000 -0.0022 0.0000 0.0016 -0.0030 0.0415 -0.0970 22 Cl :dyy 0.0000 -0.0022 0.0000 0.0016 -0.0030 0.0415 -0.0970 23 Cl :dzz 0.0000 -0.0016 0.0002 0.0048 0.0302 0.0703 -0.2388 24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0015 0.0036 0.0188 -0.0038 25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0015 0.0036 0.0188 -0.0038 26 Cl :fzzz -0.0000 -0.0002 -0.0019 -0.0003 -0.0027 0.0174 -0.0047 Orbital 8 9 10 11 12 13 14 1 H :s 0.0908 -0.2030 0.0000 -0.1600 1.2938 -0.7613 -4.9066 2 H :s -0.3944 -0.0713 -0.0000 0.9877 -0.7761 0.5571 5.2835 3 H :s 0.6561 1.4317 -0.0000 -0.3069 0.7520 0.3659 1.3141 4 H :pz -0.0021 -0.0242 0.0000 0.0234 -0.1042 0.0262 -0.0099 5 H :pz -0.0729 0.1679 -0.0000 -0.4992 1.4744 -0.2801 0.1283 6 H :dxx 0.0166 0.0082 -0.0042 -0.0410 0.0715 -0.0385 -0.3042 7 H :dyy 0.0166 0.0082 0.0042 -0.0410 0.0715 -0.0385 -0.3042 8 H :dzz 0.0127 -0.0071 0.0000 -0.0375 0.0557 -0.0573 -0.3866 9 Cl :s 0.0197 0.0391 0.0000 0.0006 0.0161 -0.2245 -0.0032 10 Cl :s 0.0457 0.2246 0.0000 -0.0078 0.0322 -1.8786 -0.0321 11 Cl :s 0.3679 0.5688 0.0000 0.0372 -0.2103 -5.0534 -0.1217 12 Cl :s 1.3553 0.7922 -0.0000 0.2407 0.7978 2.4954 0.1556 13 Cl :s -5.9151 -4.3979 -0.0000 -0.8517 -3.9782 -4.0835 -0.5414 14 Cl :pz 0.4372 -1.2249 0.0000 -0.6399 -0.1598 0.4485 -2.6014 15 Cl :pz 1.7575 -4.7794 0.0000 -2.3910 -0.2338 1.3221 -8.1873 16 Cl :pz -0.6112 1.7102 -0.0000 0.9077 0.2594 -0.7063 4.0248 17 Cl :pz -1.0719 3.7718 -0.0000 1.4610 1.1924 -0.5628 3.9021 18 Cl :dxx 0.2177 0.0957 -0.0823 0.0905 0.1605 0.4729 0.0364 19 Cl :dyy 0.2177 0.0957 0.0823 0.0905 0.1605 0.4729 0.0364 20 Cl :dzz 0.2135 0.1463 -0.0000 -0.0732 0.0601 0.4545 -0.0155 21 Cl :dxx 0.9966 0.5998 -0.4463 0.3664 0.8633 1.7393 0.1410 22 Cl :dyy 0.9966 0.5998 0.4463 0.3664 0.8633 1.7393 0.1410 23 Cl :dzz 1.0088 0.6757 -0.0000 -0.1954 0.1043 1.8546 -0.0030 24 Cl :fxxz -0.0670 0.1812 0.0021 0.1099 0.0437 -0.0992 0.4381 25 Cl :fyyz -0.0670 0.1812 -0.0021 0.1099 0.0437 -0.0992 0.4381 26 Cl :fzzz -0.0704 0.1851 -0.0000 0.0915 0.0216 -0.0820 0.5220 Orbital 15 1 H :s -4.6366 2 H :s 5.5884 3 H :s 0.8935 4 H :pz -0.0549 5 H :pz 0.9638 6 H :dxx -0.3067 7 H :dyy -0.3067 8 H :dzz -0.3066 9 Cl :s 0.0431 10 Cl :s 0.3530 11 Cl :s 0.9289 12 Cl :s -0.5342 13 Cl :s 0.9290 14 Cl :pz 3.4793 15 Cl :pz 11.2665 16 Cl :pz -5.3233 17 Cl :pz -4.6213 18 Cl :dxx -0.0467 19 Cl :dyy -0.0467 20 Cl :dzz -0.1456 21 Cl :dxx -0.3206 22 Cl :dyy -0.3206 23 Cl :dzz -0.7946 24 Cl :fxxz -0.5725 25 Cl :fyyz -0.5725 26 Cl :fzzz -0.6277 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 0.0013 0.0064 0.0450 -0.0801 0.0184 0.0009 2 H :px 0.0000 0.0167 -0.0893 -0.5285 0.9849 -0.0254 0.1402 3 H :dxz 0.0000 0.0026 0.0021 -0.0058 -0.0185 0.0229 0.0046 4 Cl :px 1.0057 -0.0102 1.2723 -0.2216 0.1834 3.8540 0.0457 5 Cl :px 0.0170 0.9416 5.0094 -0.8019 0.6376 12.1654 0.1465 6 Cl :px -0.0085 0.0159 -1.7824 0.3116 -0.2554 -5.9518 -0.0683 7 Cl :px -0.0082 0.0443 -3.3366 0.6379 -0.6104 -5.3748 -0.1046 8 Cl :dxz -0.0005 -0.0015 0.0071 0.1287 0.1395 0.0143 -1.1859 9 Cl :dxz 0.0002 -0.0073 0.0493 0.6587 0.6280 -0.0077 0.8819 10 Cl :fxxx -0.0013 0.0007 -0.1996 0.0347 -0.0303 -0.7082 -0.0534 11 Cl :fxyy -0.0013 0.0007 -0.1996 0.0347 -0.0303 -0.7082 -0.0534 12 Cl :fxzz -0.0012 0.0053 -0.1984 0.0255 -0.0035 -0.7025 0.1760 Orbital 8 9 10 11 12 1 H :px -0.0098 -0.0000 0.5667 -1.1527 0.0972 2 H :px 0.2292 0.0000 -0.1832 0.8073 -0.0444 3 H :dxz -0.2598 0.0000 0.8780 0.4902 0.0568 4 Cl :px 0.2080 0.0000 -0.2445 -0.2096 -3.0091 5 Cl :px 0.7072 0.0000 -0.6688 -0.8072 -12.4322 6 Cl :px -0.3096 -0.0000 0.4208 0.2942 3.8039 7 Cl :px -0.3714 -0.0000 0.3007 0.1822 5.0319 8 Cl :dxz -0.3422 -0.0000 -0.1568 -0.1439 -0.0087 9 Cl :dxz 0.2638 0.0000 0.2528 0.3056 0.0113 10 Cl :fxxx 0.1024 -0.2041 0.0700 0.1019 1.0728 11 Cl :fxyy 0.1024 0.6124 0.0700 0.1019 1.0728 12 Cl :fxzz -0.6073 -0.0000 -0.1885 -0.0894 1.0589 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 0.0013 0.0064 0.0450 -0.0801 0.0184 0.0009 2 H :py 0.0000 0.0167 -0.0893 -0.5285 0.9849 -0.0254 0.1402 3 H :dyz 0.0000 0.0026 0.0021 -0.0058 -0.0185 0.0229 0.0046 4 Cl :py 1.0057 -0.0102 1.2723 -0.2216 0.1834 3.8540 0.0457 5 Cl :py 0.0170 0.9416 5.0094 -0.8019 0.6376 12.1654 0.1465 6 Cl :py -0.0085 0.0159 -1.7824 0.3116 -0.2554 -5.9518 -0.0683 7 Cl :py -0.0082 0.0443 -3.3366 0.6379 -0.6104 -5.3748 -0.1046 8 Cl :dyz -0.0005 -0.0015 0.0071 0.1287 0.1395 0.0143 -1.1859 9 Cl :dyz 0.0002 -0.0073 0.0493 0.6587 0.6280 -0.0077 0.8819 10 Cl :fxxy -0.0013 0.0007 -0.1996 0.0347 -0.0303 -0.7082 -0.0534 11 Cl :fyyy -0.0013 0.0007 -0.1996 0.0347 -0.0303 -0.7082 -0.0534 12 Cl :fyzz -0.0012 0.0053 -0.1984 0.0255 -0.0035 -0.7025 0.1760 Orbital 8 9 10 11 12 1 H :py -0.0098 -0.0000 0.5667 -1.1527 0.0972 2 H :py 0.2292 0.0000 -0.1832 0.8073 -0.0444 3 H :dyz -0.2598 0.0000 0.8780 0.4902 0.0568 4 Cl :py 0.2080 0.0000 -0.2445 -0.2096 -3.0091 5 Cl :py 0.7072 -0.0000 -0.6688 -0.8072 -12.4322 6 Cl :py -0.3096 -0.0000 0.4208 0.2942 3.8039 7 Cl :py -0.3714 0.0000 0.3007 0.1822 5.0319 8 Cl :dyz -0.3422 -0.0000 -0.1568 -0.1439 -0.0087 9 Cl :dyz 0.2638 0.0000 0.2528 0.3056 0.0113 10 Cl :fxxy 0.1024 0.6124 0.0700 0.1019 1.0728 11 Cl :fyyy 0.1024 -0.2041 0.0700 0.1019 1.0728 12 Cl :fyzz -0.6073 -0.0000 -0.1885 -0.0894 1.0589 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0084 0.0397 -0.0880 0.9966 2 Cl :dxy 0.1647 -1.2339 -0.0188 0.0737 3 Cl :dxy 0.8926 0.8671 0.0214 -0.0919 4 Cl :fxyz -0.0043 -0.0093 0.9933 0.1192 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 08:45:37 2020 Host name : nazare094.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 -104.8629 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5804 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0469 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0451 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0451 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 : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster MP2 energy : -460.2463020847864072 Iter. 1: Coupled cluster CC2 energy : -460.2462705597760646 Iter. 2: Coupled cluster CC2 energy : -460.2473899125724301 Iter. 3: Coupled cluster CC2 energy : -460.2475598226666875 Iter. 4: Coupled cluster CC2 energy : -460.2475572891129900 Iter. 5: Coupled cluster CC2 energy : -460.2475567800666454 Iter. 6: Coupled cluster CC2 energy : -460.2475575006673125 Iter. 7: Coupled cluster CC2 energy : -460.2475575581307794 Iter. 8: Coupled cluster CC2 energy : -460.2475575351335237 Iter. 9: Coupled cluster CC2 energy : -460.2475575364228462 CC2 energy converged to within 0.10D-07 is -460.247557536423 Final 2-norm of the CC vector function: 3.80069850D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0358039191 Total MP2 energy: -460.2463020848 Total CC2 energy: -460.2475575364 +--------------------------------------------+ ! 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: 4491 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3413401249 9.2883372838 2 0.5890719550 16.0294632944 3 0.6370510961 17.3350421377 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.906217411564626 @@ 1 2 -459.658485581438242 @@ 1 3 -459.610506440311497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9894 % Double Excitation Contribution : 3.0106 % ||T1||/||T2|| : 5.6759 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 | 22 | | 0.961870 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.068592 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.050261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.196966 Printed all double excitations greater than 0.034702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3428 % Double Excitation Contribution : 3.6572 % ||T1||/||T2|| : 5.1325 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 | 23 | | 0.883834 | | 1 1 | 3 2 | 24 | | -0.282682 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.087119 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.047278 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | 0.045051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.196309 Printed all double excitations greater than 0.038248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6801 % Double Excitation Contribution : 4.3199 % ||T1||/||T2|| : 4.7062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.278584 | | 1 1 | 2 2 | 23 | | 0.285670 | | 1 1 | 3 2 | 24 | | 0.696108 | | 2 2 | 1 1 | 43 | | 0.354510 | | 3 3 | 1 1 | 53 | | 0.354510 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.046563 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.069779 | | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.042839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195632 Printed all double excitations greater than 0.041569 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1680047284 4.5716412143 2 0.5414161194 14.7326820420 3 0.5463721611 14.8675427981 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.079552807997572 @@ 1 2 -459.706141417040669 @@ 1 3 -459.701185375295836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5468 % Double Excitation Contribution (+/-): 0.1180 % / 0.3351 % ||T1||/||T2|| : 14.8212 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 | 22 | | 0.962318 | | 1 1 | 2 2 | 23 | | -0.211174 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.015224 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.014317 | | 1 1 1 1 | 6 1 2 2 | 27 22 | (-) 373 | 0.014012 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.014719 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.014719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199546 Printed all double excitations greater than 0.013464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3069 % Double Excitation Contribution (+/-): 0.1780 % / 0.5151 % ||T1||/||T2|| : 11.9700 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 | 23 | | 0.938510 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.020269 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | 0.018362 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.017777 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.018320 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.018320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3266 % Double Excitation Contribution (+/-): 0.2490 % / 0.4244 % ||T1||/||T2|| : 12.1446 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 | 43 | | 0.677939 | | 3 3 | 1 1 | 53 | | 0.677939 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.022152 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.022152 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.024450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016413 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1639326897 4.4608354047 2 0.4812965650 13.0967457479 3 0.5427524405 14.7690451885 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.083624846696864 @@ 2 2 -459.766260971469478 @@ 2 3 -459.704805095954612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9633 % Double Excitation Contribution : 5.0367 % ||T1||/||T2|| : 4.3422 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 | 21 | | 0.959819 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.144224 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.052016 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.045042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194898 Printed all double excitations greater than 0.044885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6867 % Double Excitation Contribution : 5.3133 % ||T1||/||T2|| : 4.2215 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 | 22 | | 0.939418 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.142824 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.057025 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.075912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.194614 Printed all double excitations greater than 0.046101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3799 % Double Excitation Contribution : 3.6201 % ||T1||/||T2|| : 5.1598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 23 | | 0.963529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.040496 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.053474 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.068677 | | 1 1 2 1 | 16 10 1 2 | 36 31 | 1386 | -0.047893 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.049146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196347 Printed all double excitations greater than 0.038053 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1451565082 3.9499095149 2 0.4670986065 12.7103996446 3 0.5256368021 14.3033049771 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.102401028232748 @@ 2 2 -459.780458929953738 @@ 2 3 -459.721920734314153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7917 % Double Excitation Contribution (+/-): 0.2085 % / 0.9998 % ||T1||/||T2|| : 9.0420 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 | 21 | | 0.974253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.059911 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.024611 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.025702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4175 % Double Excitation Contribution (+/-): 0.4973 % / 1.0852 % ||T1||/||T2|| : 7.8860 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 | 22 | | 0.912517 | | 1 2 | 3 1 | 23 | | -0.319087 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.052600 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.064552 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.026777 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.028190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7331 % Double Excitation Contribution (+/-): 0.3894 % / 0.8775 % ||T1||/||T2|| : 8.8279 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 | 22 | | 0.285906 | | 1 2 | 3 1 | 23 | | 0.939662 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.024131 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.034072 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.034786 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.026020 | | 1 1 2 1 | 16 10 1 2 | 36 31 | (-) 1386 | 0.024885 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.023738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022511 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1639326897 4.4608354047 2 0.4812965650 13.0967457479 3 0.5427524405 14.7690451885 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.083624846696921 @@ 3 2 -459.766260971469478 @@ 3 3 -459.704805095954612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9633 % Double Excitation Contribution : 5.0367 % ||T1||/||T2|| : 4.3422 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 | 25 | | 0.959819 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.045042 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.144224 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.052016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194898 Printed all double excitations greater than 0.044885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6867 % Double Excitation Contribution : 5.3133 % ||T1||/||T2|| : 4.2215 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 | 26 | | 0.939418 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.057025 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.142824 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.075912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.194614 Printed all double excitations greater than 0.046101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3799 % Double Excitation Contribution : 3.6201 % ||T1||/||T2|| : 5.1598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | 0.963529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 16 2 2 | 14 37 | 1634 | -0.047893 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.040496 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.053474 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.049146 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.068677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196347 Printed all double excitations greater than 0.038053 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1451565082 3.9499095149 2 0.4670986065 12.7103996446 3 0.5256368021 14.3033049771 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.102401028232748 @@ 3 2 -459.780458929953738 @@ 3 3 -459.721920734314153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7917 % Double Excitation Contribution (+/-): 0.2085 % / 0.9998 % ||T1||/||T2|| : 9.0420 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 | 25 | | 0.974253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.025702 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.059911 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.024611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4175 % Double Excitation Contribution (+/-): 0.4973 % / 1.0852 % ||T1||/||T2|| : 7.8860 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 | 26 | | 0.912517 | | 1 3 | 3 1 | 27 | | -0.319087 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.026777 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.052600 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.064552 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.028190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7331 % Double Excitation Contribution (+/-): 0.3894 % / 0.8775 % ||T1||/||T2|| : 8.8279 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 | 26 | | 0.285906 | | 1 3 | 3 1 | 27 | | 0.939662 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 16 2 2 | 14 37 | (-) 1634 | 0.024885 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.024131 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.034072 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.034786 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.023738 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.026020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022511 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5956429972 16.2082704493 2 0.5972728875 16.2526220197 3 0.6574765840 17.8908479374 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.651914539203631 @@ 4 2 -459.650284648931290 @@ 4 3 -459.590080952382323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8782 % Double Excitation Contribution : 3.1218 % ||T1||/||T2|| : 5.5708 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 | 19 | | 0.687024 | | 3 2 | 1 1 | 9 | | 0.687024 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044646 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.045657 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.037945 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.045657 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.037945 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196853 Printed all double excitations greater than 0.035337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9893 % Double Excitation Contribution : 3.0107 % ||T1||/||T2|| : 5.6758 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 | 19 | | -0.682637 | | 3 2 | 1 1 | 9 | | 0.682637 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.035872 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.045742 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.035872 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | 0.045742 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.035872 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.035872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196966 Printed all double excitations greater than 0.034703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0775 % Double Excitation Contribution : 2.9225 % ||T1||/||T2|| : 5.7634 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 | 20 | | 0.678238 | | 3 2 | 2 1 | 10 | | -0.678238 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.034289 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.036234 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.036234 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.034289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.197056 Printed all double excitations greater than 0.034191 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5752586630 15.6535844988 2 0.5993412667 16.3089054806 3 0.6303394467 17.1524088678 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.672298873428531 @@ 4 2 -459.648216269738441 @@ 4 3 -459.617218089686844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1291 % Double Excitation Contribution (+/-): 0.2462 % / 0.6247 % ||T1||/||T2|| : 10.6691 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 | 19 | | 0.688438 | | 3 2 | 1 1 | 9 | | 0.688438 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.022195 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.022195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.018664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9953 % Double Excitation Contribution (+/-): 0.2587 % / 0.7459 % ||T1||/||T2|| : 9.9265 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 | 19 | | -0.691274 | | 3 2 | 1 1 | 9 | | 0.691274 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021609 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.023164 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.023164 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1975 % Double Excitation Contribution (+/-): 0.2245 % / 0.5780 % ||T1||/||T2|| : 11.1180 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 | 20 | | -0.678661 | | 3 2 | 2 1 | 10 | | -0.678661 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.019042 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.019042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.017917 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.2475575364228462 Iter. 1: Coupled cluster CCSD energy : -460.2626155926810725 Iter. 2: Coupled cluster CCSD energy : -460.2692807886368769 Iter. 3: Coupled cluster CCSD energy : -460.2691861821164707 Iter. 4: Coupled cluster CCSD energy : -460.2692679669693803 Iter. 5: Coupled cluster CCSD energy : -460.2692712215674078 Iter. 6: Coupled cluster CCSD energy : -460.2692721828590265 Iter. 7: Coupled cluster CCSD energy : -460.2692727051382349 Iter. 8: Coupled cluster CCSD energy : -460.2692729717804241 Iter. 9: Coupled cluster CCSD energy : -460.2692728263844515 Iter. 10: Coupled cluster CCSD energy : -460.2692727865262441 Iter. 11: Coupled cluster CCSD energy : -460.2692727799128534 CCSD energy converged to within 0.10D-07 is -460.269272779913 Final 2-norm of the CC vector function: 6.54274688D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0358039191 Total RSTAR energy: -460.2475575364 Total CCSD energy: -460.2692727799 +--------------------------------------------+ ! 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: 4491 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 0.3392571872 9.2316576670 2 0.5590814387 15.2133798344 3 0.5826993144 15.8560549227 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.930015592709196 @@ 1 2 -459.710191341167217 @@ 1 3 -459.686573465525896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9643 % Double Excitation Contribution : 6.0357 % ||T1||/||T2|| : 3.9457 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 | 22 | | 0.942883 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.145093 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.062012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.193870 Printed all double excitations greater than 0.049135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.9889 % Double Excitation Contribution : 41.0111 % ||T1||/||T2|| : 1.1993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.603871 | | 1 1 | 2 2 | 23 | | -0.339328 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | 0.130827 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.378063 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.240800 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.181760 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.181760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8740 Printed all single excitations greater than 0.153609 Printed all double excitations greater than 0.128080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1347 % Double Excitation Contribution : 13.8653 % ||T1||/||T2|| : 2.4924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.419749 | | 1 1 | 2 2 | 23 | | 0.705977 | | 1 1 | 3 2 | 24 | | -0.288600 | | 2 2 | 1 1 | 43 | | -0.195138 | | 3 3 | 1 1 | 53 | | -0.195138 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | 0.135587 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | 0.096198 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.097638 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.097638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.185618 Printed all double excitations greater than 0.074472 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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 0.1689134722 4.5963693893 2 0.5403444437 14.7035202641 3 0.5434006750 14.7866845471 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.100359307748533 @@ 1 2 -459.728928336182889 @@ 1 3 -459.725872104922701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3771 % Double Excitation Contribution (+/-): 0.1248 % / 0.4981 % ||T1||/||T2|| : 12.6309 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 | 22 | | 0.961160 | | 1 1 | 2 2 | 23 | | -0.212617 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.017234 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.017878 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.016818 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.017331 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.017331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.015785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7556 % Double Excitation Contribution (+/-): 0.1682 % / 1.0762 % ||T1||/||T2|| : 8.9084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.236665 | | 1 1 | 2 2 | 23 | | 0.896314 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.028275 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.026893 | | 1 1 1 1 | 6 1 2 2 | 27 22 | (-) 373 | -0.022341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9715 % Double Excitation Contribution (+/-): 0.2556 % / 0.7729 % ||T1||/||T2|| : 9.8098 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 | 43 | | 0.673269 | | 3 3 | 1 1 | 53 | | 0.673269 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.030629 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.030629 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.025701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020283 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.1552850996 4.2255225081 2 0.4798475387 13.0573157387 3 0.5399315630 14.6922852090 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.113987680282889 @@ 2 2 -459.789425241178492 @@ 2 3 -459.729341216871717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5083 % Double Excitation Contribution : 10.4917 % ||T1||/||T2|| : 2.9208 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 | 21 | | 0.929556 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.242574 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.078709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.189218 Printed all double excitations greater than 0.064782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3710 % Double Excitation Contribution : 8.6290 % ||T1||/||T2|| : 3.2541 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 | 22 | | 0.901851 | | 1 2 | 3 1 | 23 | | -0.240151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.107043 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.072608 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.167863 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.073048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.191176 Printed all double excitations greater than 0.058750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9272 % Double Excitation Contribution : 5.0728 % ||T1||/||T2|| : 4.3259 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 | 22 | | 0.216231 | | 1 2 | 3 1 | 23 | | 0.942888 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.062256 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.059837 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.078261 | | 1 1 2 1 | 16 10 1 2 | 36 31 | 1386 | -0.046505 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.050096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194861 Printed all double excitations greater than 0.045046 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.1403562683 3.8192883427 2 0.4644462815 12.6382262120 3 0.5243236973 14.2675735774 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.128916511624027 @@ 2 2 -459.804826498368243 @@ 2 3 -459.744949082622611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6527 % Double Excitation Contribution (+/-): 0.1474 % / 2.1998 % ||T1||/||T2|| : 6.4500 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 | 21 | | 0.966872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.107584 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.039672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.030642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0451 % Double Excitation Contribution (+/-): 0.4293 % / 2.5256 % ||T1||/||T2|| : 5.7308 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 | 22 | | 0.875022 | | 1 2 | 3 1 | 23 | | -0.382084 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.088741 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.046458 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.086150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197023 Printed all double excitations greater than 0.034380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0098 % Double Excitation Contribution (+/-): 0.2543 % / 1.7359 % ||T1||/||T2|| : 7.0175 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 | 22 | | 0.362484 | | 1 2 | 3 1 | 23 | | 0.900685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.079318 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.034252 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.028811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198000 Printed all double excitations greater than 0.028215 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.1552850996 4.2255225081 2 0.4798475387 13.0573157387 3 0.5399315630 14.6922852090 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.113987680282889 @@ 3 2 -459.789425241178492 @@ 3 3 -459.729341216871717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5083 % Double Excitation Contribution : 10.4917 % ||T1||/||T2|| : 2.9208 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 | 25 | | 0.929556 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.242574 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.078709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.189218 Printed all double excitations greater than 0.064782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3710 % Double Excitation Contribution : 8.6290 % ||T1||/||T2|| : 3.2541 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 | 26 | | 0.901851 | | 1 3 | 3 1 | 27 | | -0.240151 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.107043 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.072608 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.167863 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.073048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.191176 Printed all double excitations greater than 0.058750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9272 % Double Excitation Contribution : 5.0728 % ||T1||/||T2|| : 4.3259 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 | 26 | | 0.216231 | | 1 3 | 3 1 | 27 | | 0.942888 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 16 2 2 | 14 37 | 1634 | -0.046505 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.062256 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.059837 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.050096 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.078261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194861 Printed all double excitations greater than 0.045046 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.1403562683 3.8192883427 2 0.4644462815 12.6382262120 3 0.5243236973 14.2675735774 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.128916511624027 @@ 3 2 -459.804826498368243 @@ 3 3 -459.744949082622611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6527 % Double Excitation Contribution (+/-): 0.1474 % / 2.1998 % ||T1||/||T2|| : 6.4500 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 | 25 | | 0.966872 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.107584 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.039672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.030642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0451 % Double Excitation Contribution (+/-): 0.4293 % / 2.5256 % ||T1||/||T2|| : 5.7308 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 | 26 | | 0.875022 | | 1 3 | 3 1 | 27 | | -0.382084 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.088741 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.046458 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.086150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197023 Printed all double excitations greater than 0.034380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0098 % Double Excitation Contribution (+/-): 0.2543 % / 1.7359 % ||T1||/||T2|| : 7.0175 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 | 26 | | 0.362484 | | 1 3 | 3 1 | 27 | | 0.900685 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.079318 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.034252 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.028811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198000 Printed all double excitations greater than 0.028215 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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 0.5900826697 16.0569662422 2 0.5914193167 16.0933382548 3 0.6279475795 17.0873228502 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.679190110163233 @@ 4 2 -459.677853463252120 @@ 4 3 -459.641325200387371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7538 % Double Excitation Contribution : 5.2462 % ||T1||/||T2|| : 4.2499 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 | 19 | | 0.680803 | | 3 2 | 1 1 | 9 | | 0.680803 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.062126 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.054814 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.054614 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.054614 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.054814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194683 Printed all double excitations greater than 0.045809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3163 % Double Excitation Contribution : 4.6837 % ||T1||/||T2|| : 4.5111 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 | 19 | | -0.677626 | | 3 2 | 1 1 | 9 | | 0.677626 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.056336 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | 0.056336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.195260 Printed all double excitations greater than 0.043284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6839 % Double Excitation Contribution : 90.3161 % ||T1||/||T2|| : 0.3274 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 | 20 | | 0.211971 | | 3 2 | 2 1 | 10 | | 0.211971 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.874446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9244 Printed all single excitations greater than 0.062238 Printed all double excitations greater than 0.190070 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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 0.5715400453 15.5523957647 2 0.5757345956 15.6665352847 3 0.5942300123 16.1698211738 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.697732734587248 @@ 4 2 -459.693538184279987 @@ 4 3 -459.675042767610989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8227 % Double Excitation Contribution (+/-): 0.2041 % / 0.9732 % ||T1||/||T2|| : 9.1620 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 | 19 | | 0.688471 | | 3 2 | 1 1 | 9 | | 0.688471 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.029185 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.029185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.0075 % Double Excitation Contribution (+/-): 0.2986 % / 69.6939 % ||T1||/||T2|| : 0.6548 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 | 19 | | -0.380520 | | 3 2 | 1 1 | 9 | | 0.380520 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.768854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.109558 Printed all double excitations greater than 0.167323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9256 % Double Excitation Contribution (+/-): 0.2174 % / 1.8569 % ||T1||/||T2|| : 6.8708 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 | 19 | | -0.685897 | | 3 2 | 1 1 | 9 | | 0.685897 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.076811 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.030582 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.030582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197915 Printed all double excitations greater than 0.028805 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.2692727799128534 Iter. 1: Coupled cluster CC3 energy : -460.2779413630146337 Iter. 2: Coupled cluster CC3 energy : -460.2783997454241671 Iter. 3: Coupled cluster CC3 energy : -460.2787135124203814 Iter. 4: Coupled cluster CC3 energy : -460.2787375105114620 Iter. 5: Coupled cluster CC3 energy : -460.2787330957384029 Iter. 6: Coupled cluster CC3 energy : -460.2787329722867185 Iter. 7: Coupled cluster CC3 energy : -460.2787328061565972 Iter. 8: Coupled cluster CC3 energy : -460.2787325586035081 Iter. 9: Coupled cluster CC3 energy : -460.2787325458388068 Iter. 10: Coupled cluster CC3 energy : -460.2787325415177406 CC3 energy converged to within 0.10D-07 is -460.278732541518 Final 2-norm of the CC vector function: 5.36264096D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0358039191 Total RSTAR energy: -460.2692727799 Total CC3 energy: -460.2787325415 +--------------------------------------------+ ! 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: 4491 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= 0.582699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3333264882 9.0702751367 2 0.5134655870 13.9721093663 3 0.5742183820 15.6252770144 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.945406053356635 @@ 1 2 -459.765266954524179 @@ 1 3 -459.704514159467976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6693 % Double Excitation Contribution : 7.3307 % ||T1||/||T2|| : 3.5555 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 | 22 | | 0.938099 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.170938 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.058952 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.060617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192530 Printed all double excitations greater than 0.054150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.0453 % Double Excitation Contribution : 63.9547 % ||T1||/||T2|| : 0.7507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.485888 | | 1 1 | 1 2 | 22 | | -0.169125 | | 1 1 | 2 2 | 23 | | -0.194526 | | 1 1 | 6 2 | 27 | | 0.137868 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.430712 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.215451 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.347866 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.347866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8919 Printed all single excitations greater than 0.120075 Printed all double excitations greater than 0.159943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6254 % Double Excitation Contribution : 20.3746 % ||T1||/||T2|| : 1.9769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.210049 | | 1 1 | 2 2 | 23 | | 0.772882 | | 1 1 | 3 2 | 24 | | -0.291955 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | 0.111749 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.167985 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.164242 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.153382 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.153382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9173 Printed all single excitations greater than 0.178466 Printed all double excitations greater than 0.090276 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= 0.574218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333360 9.071197 2 0.513715 13.978905 3 0.574274 15.626794 Converged root to diff. -0.000056 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.704458426986491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6729 % Double Excitation Contribution : 7.3271 % ||T1||/||T2|| : 3.5564 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 | 22 | | 0.938119 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.170856 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.058915 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.060632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192534 Printed all double excitations greater than 0.054137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.1487 % Double Excitation Contribution : 63.8513 % ||T1||/||T2|| : 0.7524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.486585 | | 1 1 | 1 2 | 22 | | -0.169095 | | 1 1 | 2 2 | 23 | | -0.194994 | | 1 1 | 6 2 | 27 | | 0.138016 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.430768 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.215719 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.346996 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.346996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8918 Printed all single excitations greater than 0.120248 Printed all double excitations greater than 0.159814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7035 % Double Excitation Contribution : 20.2965 % ||T1||/||T2|| : 1.9817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.211098 | | 1 1 | 2 2 | 23 | | 0.772979 | | 1 1 | 3 2 | 24 | | -0.292020 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | 0.111909 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.166907 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.163681 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.152860 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.152860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9172 Printed all single excitations greater than 0.178554 Printed all double excitations greater than 0.090103 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= 0.513715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333618 9.078204 2 0.515422 14.025338 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= 0.515422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333612 9.078040 2 0.515381 14.024217 Converged root to diff. 0.000041 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.763352033253852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7074 % Double Excitation Contribution : 7.2926 % ||T1||/||T2|| : 3.5655 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 | 22 | | 0.938240 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.170232 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.058690 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.060704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192569 Printed all double excitations greater than 0.054010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.8554 % Double Excitation Contribution : 63.1446 % ||T1||/||T2|| : 0.7640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.491495 | | 1 1 | 1 2 | 22 | | -0.168920 | | 1 1 | 2 2 | 23 | | -0.197980 | | 1 1 | 6 2 | 27 | | 0.138885 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.430993 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.217518 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.341070 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.341070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8912 Printed all single excitations greater than 0.121417 Printed all double excitations greater than 0.158927 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334310 9.097029 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.334310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334308 9.096973 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.944424941744273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7996 % Double Excitation Contribution : 7.2004 % ||T1||/||T2|| : 3.5900 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 | 22 | | 0.938583 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.168452 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.058033 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.060921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192665 Printed all double excitations greater than 0.053667 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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= 0.543401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1703815901 4.6363189097 2 0.5380227930 14.6403449332 3 0.5420867557 14.7509309855 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.108350951448870 @@ 1 2 -459.740709748547658 @@ 1 3 -459.736645785780581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2968 % Double Excitation Contribution (+/-): 0.1412 % / 0.5621 % ||T1||/||T2|| : 11.8829 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 | 22 | | 0.961245 | | 1 1 | 2 2 | 23 | | -0.211599 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.019459 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.019536 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.017909 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.018758 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.018758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.016772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0260 % Double Excitation Contribution (+/-): 0.2128 % / 1.7612 % ||T1||/||T2|| : 7.0469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.364460 | | 1 1 | 2 2 | 23 | | 0.819305 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.047696 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.032124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8986 Printed all single excitations greater than 0.198016 Printed all double excitations greater than 0.028100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5887 % Double Excitation Contribution (+/-): 0.2933 % / 1.1180 % ||T1||/||T2|| : 8.3579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.209538 | | 2 2 | 1 1 | 43 | | 0.652524 | | 3 3 | 1 1 | 53 | | 0.652524 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.039517 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.039517 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.027504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.023760 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= 0.542087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170382 4.636323 2 0.538024 14.640372 3 0.542086 14.750901 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.736646900504013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2968 % Double Excitation Contribution (+/-): 0.1412 % / 0.5621 % ||T1||/||T2|| : 11.8829 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 | 22 | | 0.961245 | | 1 1 | 2 2 | 23 | | -0.211599 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.019459 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.019536 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.017909 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.018758 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.018758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.016772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0259 % Double Excitation Contribution (+/-): 0.2128 % / 1.7613 % ||T1||/||T2|| : 7.0467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.364485 | | 1 1 | 2 2 | 23 | | 0.819270 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.047699 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.032123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8985 Printed all single excitations greater than 0.198016 Printed all double excitations greater than 0.028100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5887 % Double Excitation Contribution (+/-): 0.2933 % / 1.1180 % ||T1||/||T2|| : 8.3579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.209539 | | 2 2 | 1 1 | 43 | | 0.652524 | | 3 3 | 1 1 | 53 | | 0.652524 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.039517 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.039517 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.027504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.023760 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= 0.538024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170382 4.636336 2 0.538034 14.640639 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.740698938073308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2968 % Double Excitation Contribution (+/-): 0.1412 % / 0.5621 % ||T1||/||T2|| : 11.8829 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 | 22 | | 0.961245 | | 1 1 | 2 2 | 23 | | -0.211599 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.019459 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.019536 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.017909 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.018758 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.018758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.016772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0266 % Double Excitation Contribution (+/-): 0.2127 % / 1.7607 % ||T1||/||T2|| : 7.0479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.364493 | | 1 1 | 2 2 | 23 | | 0.819272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.047695 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.032118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8985 Printed all single excitations greater than 0.198017 Printed all double excitations greater than 0.028096 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170635 4.643225 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170635 4.643224 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 -460.108097179198637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3072 % Double Excitation Contribution (+/-): 0.1389 % / 0.5539 % ||T1||/||T2|| : 11.9727 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 | 22 | | 0.961240 | | 1 1 | 2 2 | 23 | | -0.211747 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.019101 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.019319 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.017806 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.018604 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.018604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016647 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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= 0.539932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1468316428 3.9954922468 2 0.4739088554 12.8957159447 3 0.5311713157 14.4539067516 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.131900898704146 @@ 2 2 -459.804823686121836 @@ 2 3 -459.747561225863194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2928 % Double Excitation Contribution : 13.7072 % ||T1||/||T2|| : 2.5091 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 | 21 | | 0.911701 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.289973 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.088140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.185788 Printed all double excitations greater than 0.074046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9360 % Double Excitation Contribution : 14.0640 % ||T1||/||T2|| : 2.4719 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 | 21 | | 0.202000 | | 1 2 | 2 1 | 22 | | 0.870246 | | 1 2 | 3 1 | 23 | | -0.221951 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.188911 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.081031 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.220247 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.082677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.185403 Printed all double excitations greater than 0.075004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3579 % Double Excitation Contribution : 67.6421 % ||T1||/||T2|| : 0.6916 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 | 21 | | 0.189642 | | 1 2 | 2 1 | 22 | | -0.310061 | | 1 2 | 3 1 | 23 | | -0.392306 | | 1 2 | 6 1 | 26 | | -0.163583 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.776314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.113768 Printed all double excitations greater than 0.164490 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= 0.531171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146874 3.996633 2 0.473929 12.896265 3 0.531358 14.458974 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= 0.531358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146873 3.996611 2 0.473929 12.896266 3 0.531353 14.458862 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.747379106864912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3078 % Double Excitation Contribution : 13.6922 % ||T1||/||T2|| : 2.5107 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 | 21 | | 0.911787 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.289757 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.088110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.185804 Printed all double excitations greater than 0.074006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9702 % Double Excitation Contribution : 14.0298 % ||T1||/||T2|| : 2.4754 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 | 21 | | 0.201785 | | 1 2 | 2 1 | 22 | | 0.870474 | | 1 2 | 3 1 | 23 | | -0.222000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.188427 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.081013 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.220006 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.082621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.185440 Printed all double excitations greater than 0.074913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.0335 % Double Excitation Contribution : 66.9665 % ||T1||/||T2|| : 0.7023 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 | 21 | | 0.188256 | | 1 2 | 2 1 | 22 | | -0.310011 | | 1 2 | 3 1 | 23 | | -0.401619 | | 1 2 | 6 1 | 26 | | -0.163020 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.772265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.114950 Printed all double excitations greater than 0.163666 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= 0.473929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147138 4.003837 2 0.474079 12.900350 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= 0.474079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147138 4.003820 2 0.474079 12.900350 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.804653394374157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4039 % Double Excitation Contribution : 13.5961 % ||T1||/||T2|| : 2.5209 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 | 21 | | 0.912335 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.288384 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.087889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.185907 Printed all double excitations greater than 0.073746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1976 % Double Excitation Contribution : 13.8024 % ||T1||/||T2|| : 2.4990 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 | 21 | | 0.200339 | | 1 2 | 2 1 | 22 | | 0.871953 | | 1 2 | 3 1 | 23 | | -0.222331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.185183 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.081036 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.218142 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.082339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.185685 Printed all double excitations greater than 0.074303 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148482 4.040395 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148477 4.040269 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.130255372344436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8511 % Double Excitation Contribution : 13.1489 % ||T1||/||T2|| : 2.5701 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 | 21 | | 0.914872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.281963 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.086842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.186388 Printed all double excitations greater than 0.072523 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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= 0.524324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1344092001 3.6574603863 2 0.4554300615 12.3928823847 3 0.4884263811 13.2907579151 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.144323341379902 @@ 2 2 -459.823302479999938 @@ 2 3 -459.790306160391879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9092 % Double Excitation Contribution (+/-): 0.1746 % / 2.9162 % ||T1||/||T2|| : 5.5994 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 | 21 | | 0.962383 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.130449 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.044730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196885 Printed all double excitations greater than 0.035162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0213 % Double Excitation Contribution (+/-): 1.0249 % / 9.9539 % ||T1||/||T2|| : 2.8475 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 | 21 | | 0.256906 | | 1 2 | 2 1 | 22 | | 0.816193 | | 1 2 | 3 1 | 23 | | -0.371063 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.256486 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.079936 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.127576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.188702 Printed all double excitations greater than 0.066268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.8775 % Double Excitation Contribution (+/-): 0.5613 % / 35.5612 % ||T1||/||T2|| : 1.3298 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 | 21 | | -0.178167 | | 1 2 | 2 1 | 22 | | 0.685013 | | 1 2 | 6 1 | 26 | | 0.297390 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.562157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.159847 Printed all double excitations greater than 0.120204 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= 0.488426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134538 3.660957 2 0.455696 12.400122 3 0.489184 13.311370 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= 0.489184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134537 3.660927 2 0.455694 12.400055 3 0.489171 13.311018 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.789561606408029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9242 % Double Excitation Contribution (+/-): 0.1741 % / 2.9017 % ||T1||/||T2|| : 5.6135 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 | 21 | | 0.962483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.129992 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.044658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4015 % Double Excitation Contribution (+/-): 1.0028 % / 9.5957 % ||T1||/||T2|| : 2.9044 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 | 21 | | 0.253857 | | 1 2 | 2 1 | 22 | | 0.819414 | | 1 2 | 3 1 | 23 | | -0.370925 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.250511 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.078941 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.126583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.189105 Printed all double excitations greater than 0.065111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.9309 % Double Excitation Contribution (+/-): 0.5829 % / 36.4862 % ||T1||/||T2|| : 1.3029 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 | 21 | | -0.182770 | | 1 2 | 2 1 | 22 | | 0.676487 | | 1 2 | 6 1 | 26 | | 0.300132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.569454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.158658 Printed all double excitations greater than 0.121769 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= 0.455694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134649 3.663997 2 0.455929 12.406468 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= 0.455929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134649 3.663994 2 0.455929 12.406471 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.822803111738267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9377 % Double Excitation Contribution (+/-): 0.1736 % / 2.8887 % ||T1||/||T2|| : 5.6263 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 | 21 | | 0.962571 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.129596 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.044589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196914 Printed all double excitations greater than 0.034999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7319 % Double Excitation Contribution (+/-): 0.9836 % / 9.2845 % ||T1||/||T2|| : 2.9562 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 | 21 | | 0.251077 | | 1 2 | 2 1 | 22 | | 0.821812 | | 1 2 | 3 1 | 23 | | -0.371657 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.245271 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.078088 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.125640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.189454 Printed all double excitations greater than 0.064088 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135656 3.691383 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135655 3.691368 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.143077261338931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0452 % Double Excitation Contribution (+/-): 0.1696 % / 2.7852 % ||T1||/||T2|| : 5.7309 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 | 21 | | 0.963260 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.126386 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.044015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197023 Printed all double excitations greater than 0.034379 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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= 0.539932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1468316428 3.9954922468 2 0.4739088554 12.8957159447 3 0.5311713157 14.4539067516 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.131900898704146 @@ 3 2 -459.804823686121779 @@ 3 3 -459.747561225863194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2928 % Double Excitation Contribution : 13.7072 % ||T1||/||T2|| : 2.5091 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 | 25 | | 0.911701 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.289973 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.088140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.185788 Printed all double excitations greater than 0.074046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9360 % Double Excitation Contribution : 14.0640 % ||T1||/||T2|| : 2.4719 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 | 25 | | 0.202000 | | 1 3 | 2 1 | 26 | | 0.870246 | | 1 3 | 3 1 | 27 | | -0.221951 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.188911 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.081031 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.220247 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.082677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.185403 Printed all double excitations greater than 0.075004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3579 % Double Excitation Contribution : 67.6421 % ||T1||/||T2|| : 0.6916 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 | 25 | | 0.189642 | | 1 3 | 2 1 | 26 | | -0.310061 | | 1 3 | 3 1 | 27 | | -0.392306 | | 1 3 | 6 1 | 30 | | -0.163583 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.776314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.113768 Printed all double excitations greater than 0.164490 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= 0.531171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146874 3.996633 2 0.473929 12.896265 3 0.531358 14.458974 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= 0.531358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146873 3.996611 2 0.473929 12.896266 3 0.531353 14.458862 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.747379106864912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3078 % Double Excitation Contribution : 13.6922 % ||T1||/||T2|| : 2.5107 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 | 25 | | 0.911787 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.289757 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.088110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.185804 Printed all double excitations greater than 0.074006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9702 % Double Excitation Contribution : 14.0298 % ||T1||/||T2|| : 2.4754 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 | 25 | | 0.201785 | | 1 3 | 2 1 | 26 | | 0.870474 | | 1 3 | 3 1 | 27 | | -0.222000 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.188427 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.081013 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.220006 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.082621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.185440 Printed all double excitations greater than 0.074913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.0335 % Double Excitation Contribution : 66.9665 % ||T1||/||T2|| : 0.7023 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 | 25 | | 0.188256 | | 1 3 | 2 1 | 26 | | -0.310011 | | 1 3 | 3 1 | 27 | | -0.401619 | | 1 3 | 6 1 | 30 | | -0.163020 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.772265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.114950 Printed all double excitations greater than 0.163666 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= 0.473929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147138 4.003837 2 0.474079 12.900350 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= 0.474079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147138 4.003820 2 0.474079 12.900350 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.804653394374157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4039 % Double Excitation Contribution : 13.5961 % ||T1||/||T2|| : 2.5209 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 | 25 | | 0.912335 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.288384 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.087889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.185907 Printed all double excitations greater than 0.073746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1976 % Double Excitation Contribution : 13.8024 % ||T1||/||T2|| : 2.4990 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 | 25 | | 0.200339 | | 1 3 | 2 1 | 26 | | 0.871953 | | 1 3 | 3 1 | 27 | | -0.222331 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.185183 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.081036 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.218142 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.082339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.185685 Printed all double excitations greater than 0.074303 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148482 4.040395 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148477 4.040269 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.130255372344436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8511 % Double Excitation Contribution : 13.1489 % ||T1||/||T2|| : 2.5701 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 | 25 | | 0.914872 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.281963 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.086842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.186388 Printed all double excitations greater than 0.072523 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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= 0.524324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1344092001 3.6574603863 2 0.4554300615 12.3928823847 3 0.4884263811 13.2907579151 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.144323341379902 @@ 3 2 -459.823302479999938 @@ 3 3 -459.790306160391879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9092 % Double Excitation Contribution (+/-): 0.1746 % / 2.9162 % ||T1||/||T2|| : 5.5994 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 | 25 | | 0.962383 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.130449 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.044730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196885 Printed all double excitations greater than 0.035162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0213 % Double Excitation Contribution (+/-): 1.0249 % / 9.9539 % ||T1||/||T2|| : 2.8475 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 | 25 | | 0.256906 | | 1 3 | 2 1 | 26 | | 0.816193 | | 1 3 | 3 1 | 27 | | -0.371063 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.256486 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.079936 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.127576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.188702 Printed all double excitations greater than 0.066268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.8775 % Double Excitation Contribution (+/-): 0.5613 % / 35.5612 % ||T1||/||T2|| : 1.3298 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 | 25 | | -0.178167 | | 1 3 | 2 1 | 26 | | 0.685013 | | 1 3 | 6 1 | 30 | | 0.297390 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.562157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.159847 Printed all double excitations greater than 0.120204 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= 0.488426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134538 3.660957 2 0.455696 12.400122 3 0.489184 13.311370 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= 0.489184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134537 3.660927 2 0.455694 12.400055 3 0.489171 13.311018 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.789561606408029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9242 % Double Excitation Contribution (+/-): 0.1741 % / 2.9017 % ||T1||/||T2|| : 5.6135 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 | 25 | | 0.962483 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.129992 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.044658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4015 % Double Excitation Contribution (+/-): 1.0028 % / 9.5957 % ||T1||/||T2|| : 2.9044 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 | 25 | | 0.253857 | | 1 3 | 2 1 | 26 | | 0.819414 | | 1 3 | 3 1 | 27 | | -0.370925 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.250511 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.078941 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.126583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.189105 Printed all double excitations greater than 0.065111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.9309 % Double Excitation Contribution (+/-): 0.5829 % / 36.4862 % ||T1||/||T2|| : 1.3029 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 | 25 | | -0.182770 | | 1 3 | 2 1 | 26 | | 0.676487 | | 1 3 | 6 1 | 30 | | 0.300132 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.569454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.158658 Printed all double excitations greater than 0.121769 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= 0.455694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134649 3.663997 2 0.455929 12.406468 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= 0.455929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134649 3.663994 2 0.455929 12.406471 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.822803111738267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9377 % Double Excitation Contribution (+/-): 0.1736 % / 2.8887 % ||T1||/||T2|| : 5.6263 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 | 25 | | 0.962571 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.129596 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.044589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196914 Printed all double excitations greater than 0.034999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7319 % Double Excitation Contribution (+/-): 0.9836 % / 9.2845 % ||T1||/||T2|| : 2.9562 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 | 25 | | 0.251077 | | 1 3 | 2 1 | 26 | | 0.821812 | | 1 3 | 3 1 | 27 | | -0.371657 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.245271 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.078088 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.125640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.189454 Printed all double excitations greater than 0.064088 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135656 3.691383 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135655 3.691368 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.143077261338931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0452 % Double Excitation Contribution (+/-): 0.1696 % / 2.7852 % ||T1||/||T2|| : 5.7309 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 | 25 | | 0.963260 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.126386 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.044015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197023 Printed all double excitations greater than 0.034379 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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= 0.627948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5171758782 14.0730715249 2 0.5885460708 16.0151532580 3 0.5894208613 16.0389575179 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.761556663349950 @@ 4 2 -459.690186470712149 @@ 4 3 -459.689311680229707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5854 % Double Excitation Contribution : 99.4146 % ||T1||/||T2|| : 0.0767 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 | 19 | | -0.038919 | | 2 3 | 2 1 | 20 | | 0.035647 | | 3 2 | 1 1 | 9 | | -0.038919 | | 3 2 | 2 1 | 10 | | 0.035647 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.941066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.015303 Printed all double excitations greater than 0.199414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8215 % Double Excitation Contribution : 6.1785 % ||T1||/||T2|| : 3.8968 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 | 19 | | 0.675952 | | 3 2 | 1 1 | 9 | | 0.675952 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.057895 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.071503 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.071503 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.057895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193723 Printed all double excitations greater than 0.049713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1762 % Double Excitation Contribution : 5.8238 % ||T1||/||T2|| : 4.0213 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 | 19 | | -0.673593 | | 3 2 | 1 1 | 9 | | 0.673593 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.070997 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | 0.070997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.194089 Printed all double excitations greater than 0.048265 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= 0.589421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519479 14.135751 2 0.588590 16.016345 3 0.589451 16.039770 Converged root to diff. -0.000030 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.689281833421717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6195 % Double Excitation Contribution : 99.3805 % ||T1||/||T2|| : 0.0790 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 | 19 | | -0.040632 | | 2 3 | 2 1 | 20 | | 0.036094 | | 3 2 | 1 1 | 9 | | -0.040632 | | 3 2 | 2 1 | 10 | | 0.036094 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.940316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.015742 Printed all double excitations greater than 0.199379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8339 % Double Excitation Contribution : 6.1661 % ||T1||/||T2|| : 3.9010 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 | 19 | | 0.675980 | | 3 2 | 1 1 | 9 | | 0.675980 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.057806 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.071210 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.071210 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.057806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.193736 Printed all double excitations greater than 0.049663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1986 % Double Excitation Contribution : 5.8014 % ||T1||/||T2|| : 4.0295 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 | 19 | | -0.673662 | | 3 2 | 1 1 | 9 | | 0.673662 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.070675 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | 0.070675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.194112 Printed all double excitations greater than 0.048172 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= 0.588590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519528 14.137074 2 0.588590 16.016357 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.690142247711947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6201 % Double Excitation Contribution : 99.3799 % ||T1||/||T2|| : 0.0790 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 | 19 | | -0.040669 | | 2 3 | 2 1 | 20 | | 0.036088 | | 3 2 | 1 1 | 9 | | -0.040669 | | 3 2 | 2 1 | 10 | | 0.036088 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.940314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.015749 Printed all double excitations greater than 0.199379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8337 % Double Excitation Contribution : 6.1663 % ||T1||/||T2|| : 3.9009 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 | 19 | | 0.675979 | | 3 2 | 1 1 | 9 | | 0.675979 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.057806 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.071210 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.071210 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.057806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.193736 Printed all double excitations greater than 0.049664 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.519528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523392 14.242233 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523184 14.236574 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523195 14.236873 Converged root to diff. -0.000011 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.755537071977244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6880 % Double Excitation Contribution : 99.3120 % ||T1||/||T2|| : 0.0832 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 | 19 | | -0.043730 | | 2 3 | 2 1 | 20 | | 0.037137 | | 3 2 | 1 1 | 9 | | -0.043730 | | 3 2 | 2 1 | 10 | | 0.037137 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.939039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.016590 Printed all double excitations greater than 0.199311 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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= 0.594230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4670065012 12.7078933321 2 0.5700050851 15.5106273714 3 0.5917414033 16.1021026777 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.811726040340943 @@ 4 2 -459.708727456449481 @@ 4 3 -459.686991138232997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9628 % Double Excitation Contribution (+/-): 0.2559 % / 98.7813 % ||T1||/||T2|| : 0.0986 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 | 19 | | -0.046752 | | 2 3 | 2 1 | 20 | | 0.047253 | | 3 2 | 1 1 | 9 | | 0.046752 | | 3 2 | 2 1 | 10 | | -0.047253 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.938637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.019625 Printed all double excitations greater than 0.199035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5173 % Double Excitation Contribution (+/-): 0.2579 % / 1.2248 % ||T1||/||T2|| : 8.1514 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 | 19 | | 0.688057 | | 3 2 | 1 1 | 9 | | 0.688057 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.036370 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.036370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2008 % Double Excitation Contribution (+/-): 0.2897 % / 1.5095 % ||T1||/||T2|| : 7.3879 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 | 19 | | -0.689367 | | 3 2 | 1 1 | 9 | | 0.689367 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028163 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.037194 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.037194 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198193 Printed all double excitations greater than 0.026827 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= 0.591741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467157 12.711983 2 0.570002 15.510553 3 0.591739 16.102027 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.686993910451633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9646 % Double Excitation Contribution (+/-): 0.2560 % / 98.7794 % ||T1||/||T2|| : 0.0987 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 | 19 | | -0.046848 | | 2 3 | 2 1 | 20 | | 0.047251 | | 3 2 | 1 1 | 9 | | 0.046848 | | 3 2 | 2 1 | 10 | | -0.047251 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.938599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.019643 Printed all double excitations greater than 0.199033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5173 % Double Excitation Contribution (+/-): 0.2579 % / 1.2248 % ||T1||/||T2|| : 8.1514 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 | 19 | | 0.688057 | | 3 2 | 1 1 | 9 | | 0.688057 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.036370 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.036370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2008 % Double Excitation Contribution (+/-): 0.2897 % / 1.5095 % ||T1||/||T2|| : 7.3878 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 | 19 | | -0.689366 | | 3 2 | 1 1 | 9 | | 0.689366 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028163 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.037194 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.037194 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198193 Printed all double excitations greater than 0.026827 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= 0.570002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.468458 12.747392 2 0.570017 15.510951 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.708715554617186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9868 % Double Excitation Contribution (+/-): 0.2572 % / 98.7560 % ||T1||/||T2|| : 0.0998 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 | 19 | | -0.047620 | | 2 3 | 2 1 | 20 | | 0.047624 | | 3 2 | 1 1 | 9 | | 0.047620 | | 3 2 | 2 1 | 10 | | -0.047624 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.938154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.019867 Printed all double excitations greater than 0.199011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5202 % Double Excitation Contribution (+/-): 0.2572 % / 1.2226 % ||T1||/||T2|| : 8.1594 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 | 19 | | 0.688065 | | 3 2 | 1 1 | 9 | | 0.688065 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.036312 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.036312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024330 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.468458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474104 12.901018 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473808 12.892980 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473824 12.893398 Converged root to diff. -0.000015 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.804908869078588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0958 % Double Excitation Contribution (+/-): 0.2618 % / 98.6425 % ||T1||/||T2|| : 0.1053 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 | 19 | | -0.051638 | | 2 3 | 2 1 | 20 | | 0.049019 | | 3 2 | 1 1 | 9 | | 0.051638 | | 3 2 | 2 1 | 10 | | -0.049019 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.936297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.020936 Printed all double excitations greater than 0.198901 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0358039191 Total MP2 energy: -460.2463020848 Total CC2 energy: -460.2475575364 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3413401 | 9.28834 | 74915.497 | 96.99 | | ^1A1 | 2 | 0.5890720 | 16.02946 | 129286.349 | 96.34 | | ^1A1 | 3 | 0.6370511 | 17.33504 | 139816.553 | 95.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1680047 | 4.57164 | 36872.775 | 99.55 | | ^3A1 | 2 | 0.5414161 | 14.73268 | 118827.102 | 99.31 | | ^3A1 | 3 | 0.5463722 | 14.86754 | 119914.828 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1639327 | 4.46084 | 35979.066 | 94.96 | | ^1B1 | 2 | 0.4812966 | 13.09675 | 105632.385 | 94.69 | | ^1B1 | 3 | 0.5427524 | 14.76905 | 119120.391 | 96.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1451565 | 3.94991 | 31858.171 | 98.79 | | ^3B1 | 2 | 0.4670986 | 12.71040 | 102516.294 | 98.42 | | ^3B1 | 3 | 0.5256368 | 14.30330 | 115363.942 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1639327 | 4.46084 | 35979.066 | 94.96 | | ^1B2 | 2 | 0.4812966 | 13.09675 | 105632.385 | 94.69 | | ^1B2 | 3 | 0.5427524 | 14.76905 | 119120.391 | 96.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1451565 | 3.94991 | 31858.171 | 98.79 | | ^3B2 | 2 | 0.4670986 | 12.71040 | 102516.294 | 98.42 | | ^3B2 | 3 | 0.5256368 | 14.30330 | 115363.942 | 98.73 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5956430 | 16.20827 | 130728.526 | 96.88 | | ^1A2 | 2 | 0.5972729 | 16.25262 | 131086.246 | 96.99 | | ^1A2 | 3 | 0.6574766 | 17.89085 | 144299.430 | 97.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5752587 | 15.65358 | 126254.682 | 99.13 | | ^3A2 | 2 | 0.5993413 | 16.30891 | 131540.202 | 99.00 | | ^3A2 | 3 | 0.6303394 | 17.15241 | 138343.516 | 99.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9062174116 2 ^1A1 -459.6584855814 3 ^1A1 -459.6105064403 1 ^3A1 -460.0795528080 2 ^3A1 -459.7061414170 3 ^3A1 -459.7011853753 1 ^1B1 -460.0836248467 2 ^1B1 -459.7662609715 3 ^1B1 -459.7048050960 1 ^3B1 -460.1024010282 2 ^3B1 -459.7804589300 3 ^3B1 -459.7219207343 1 ^1B2 -460.0836248467 2 ^1B2 -459.7662609715 3 ^1B2 -459.7048050960 1 ^3B2 -460.1024010282 2 ^3B2 -459.7804589300 3 ^3B2 -459.7219207343 1 ^1A2 -459.6519145392 2 ^1A2 -459.6502846489 3 ^1A2 -459.5900809524 1 ^3A2 -459.6722988734 2 ^3A2 -459.6482162697 3 ^3A2 -459.6172180897 Total SCF energy: -460.0358039191 Total RSTAR energy: -460.2475575364 Total CCSD energy: -460.2692727799 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3392572 | 9.23166 | 74458.345 | 93.96 | | ^1A1 | 2 | 0.5590814 | 15.21338 | 122704.192 | 58.99 | | ^1A1 | 3 | 0.5826993 | 15.85605 | 127887.716 | 86.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1689135 | 4.59637 | 37072.222 | 99.38 | | ^3A1 | 2 | 0.5403444 | 14.70352 | 118591.897 | 98.76 | | ^3A1 | 3 | 0.5434007 | 14.78668 | 119262.662 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1552851 | 4.22552 | 34081.140 | 89.51 | | ^1B1 | 2 | 0.4798475 | 13.05732 | 105314.361 | 91.37 | | ^1B1 | 3 | 0.5399316 | 14.69229 | 118501.280 | 94.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1403563 | 3.81929 | 30804.640 | 97.65 | | ^3B1 | 2 | 0.4644463 | 12.63823 | 101934.175 | 97.05 | | ^3B1 | 3 | 0.5243237 | 14.26757 | 115075.749 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1552851 | 4.22552 | 34081.140 | 89.51 | | ^1B2 | 2 | 0.4798475 | 13.05732 | 105314.361 | 91.37 | | ^1B2 | 3 | 0.5399316 | 14.69229 | 118501.280 | 94.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1403563 | 3.81929 | 30804.640 | 97.65 | | ^3B2 | 2 | 0.4644463 | 12.63823 | 101934.175 | 97.05 | | ^3B2 | 3 | 0.5243237 | 14.26757 | 115075.749 | 98.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5900827 | 16.05697 | 129508.175 | 94.75 | | ^1A2 | 2 | 0.5914193 | 16.09334 | 129801.535 | 95.32 | | ^1A2 | 3 | 0.6279476 | 17.08732 | 137818.562 | 9.68 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5715400 | 15.55240 | 125438.540 | 98.82 | | ^3A2 | 2 | 0.5757346 | 15.66654 | 126359.137 | 30.01 | | ^3A2 | 3 | 0.5942300 | 16.16982 | 130418.412 | 97.93 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9300155927 2 ^1A1 -459.7101913412 3 ^1A1 -459.6865734655 1 ^3A1 -460.1003593077 2 ^3A1 -459.7289283362 3 ^3A1 -459.7258721049 1 ^1B1 -460.1139876803 2 ^1B1 -459.7894252412 3 ^1B1 -459.7293412169 1 ^3B1 -460.1289165116 2 ^3B1 -459.8048264984 3 ^3B1 -459.7449490826 1 ^1B2 -460.1139876803 2 ^1B2 -459.7894252412 3 ^1B2 -459.7293412169 1 ^3B2 -460.1289165116 2 ^3B2 -459.8048264984 3 ^3B2 -459.7449490826 1 ^1A2 -459.6791901102 2 ^1A2 -459.6778534633 3 ^1A2 -459.6413252004 1 ^3A2 -459.6977327346 2 ^3A2 -459.6935381843 3 ^3A2 -459.6750427676 Total SCF energy: -460.0358039191 Total RSTAR energy: -460.2692727799 Total CC3 energy: -460.2787325415 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3343076 | 9.09697 | 73372.037 | 92.80 | | ^1A1 | 2 | 0.5153805 | 14.02422 | 113112.946 | 36.86 | | ^1A1 | 3 | 0.5742741 | 15.62679 | 126038.598 | 79.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1706354 | 4.64322 | 37450.133 | 99.31 | | ^3A1 | 2 | 0.5380336 | 14.64064 | 118084.726 | 98.03 | | ^3A1 | 3 | 0.5420856 | 14.75090 | 118974.045 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1484772 | 4.04027 | 32586.972 | 86.85 | | ^1B1 | 2 | 0.4740791 | 12.90035 | 104048.345 | 86.20 | | ^1B1 | 3 | 0.5313534 | 14.45886 | 116618.598 | 33.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1356553 | 3.69137 | 29772.892 | 97.05 | | ^3B1 | 2 | 0.4559294 | 12.40647 | 100064.943 | 89.73 | | ^3B1 | 3 | 0.4891709 | 13.31102 | 107360.610 | 62.93 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1484772 | 4.04027 | 32586.972 | 86.85 | | ^1B2 | 2 | 0.4740791 | 12.90035 | 104048.345 | 86.20 | | ^1B2 | 3 | 0.5313534 | 14.45886 | 116618.598 | 33.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1356553 | 3.69137 | 29772.892 | 97.05 | | ^3B2 | 2 | 0.4559294 | 12.40647 | 100064.943 | 89.73 | | ^3B2 | 3 | 0.4891709 | 13.31102 | 107360.610 | 62.93 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5231955 | 14.23687 | 114828.132 | 0.69 | | ^1A2 | 2 | 0.5885903 | 16.01636 | 129180.637 | 93.83 | | ^1A2 | 3 | 0.5894507 | 16.03977 | 129369.476 | 94.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4738237 | 12.89340 | 103992.275 | 1.10 | | ^3A2 | 2 | 0.5700170 | 15.51095 | 125104.267 | 98.52 | | ^3A2 | 3 | 0.5917386 | 16.10203 | 129871.617 | 98.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9444249417 2 ^1A1 -459.7633520333 3 ^1A1 -459.7044584270 1 ^3A1 -460.1080971792 2 ^3A1 -459.7406989381 3 ^3A1 -459.7366469005 1 ^1B1 -460.1302553723 2 ^1B1 -459.8046533944 3 ^1B1 -459.7473791069 1 ^3B1 -460.1430772613 2 ^3B1 -459.8228031117 3 ^3B1 -459.7895616064 1 ^1B2 -460.1302553723 2 ^1B2 -459.8046533944 3 ^1B2 -459.7473791069 1 ^3B2 -460.1430772613 2 ^3B2 -459.8228031117 3 ^3B2 -459.7895616064 1 ^1A2 -459.7555370720 2 ^1A2 -459.6901422477 3 ^1A2 -459.6892818334 1 ^3A2 -459.8049088691 2 ^3A2 -459.7087155546 3 ^3A2 -459.6869939105 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1502.609 417.271 Date and time (Linux) : Thu Jan 16 08:52:34 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 25 minutes 3 seconds Total wall time used in DALTON: 6 minutes 57 seconds Date and time (Linux) : Thu Jan 16 08:52:34 2020 Host name : nazare094.cluster