************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:36:57 2019 Host name : nazare066.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ 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 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" 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 ---------------------------- 8 : 0.00000000 0.00000000 0.85729855 Isotope 1 6 : 0.00000000 0.00000000 -1.14270145 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 --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1427014513 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8572985487 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.679736 0.000000 1.000000 0.000000 IC 7.679736 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 65806.82 MHz ( 2.195079 cm-1) @ Nuclear repulsion energy : 24.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C pz 6 5 C pz 9 6 C dxx 10 7 C dyy 13 8 C dzz 15 9 O s 16 10 O s 17 11 O s 18 12 O pz 21 13 O pz 24 14 O dxx 25 15 O dyy 28 16 O dzz 30 Symmetry B1 ( 2) 17 C px 4 18 C px 7 19 C dxz 12 20 O px 19 21 O px 22 22 O dxz 27 Symmetry B2 ( 3) 23 C py 5 24 C py 8 25 C dyz 14 26 O py 20 27 O py 23 28 O dyz 29 Symmetry A2 ( 4) 29 C dxy 11 30 O dxy 26 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 0.00217968 0.00554020 0.01848011 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.04 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: 6 2 2 0 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 -20.687481 -11.353976 -1.608898 -0.793453 -0.442615 -0.118477 Huckel EWMO eigenvalues for symmetry : 2 -0.731716 -0.291384 Huckel EWMO eigenvalues for symmetry : 3 -0.731716 -0.291384 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:36:57 2019 Host name : nazare066.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 14 @ 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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 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 -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 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 -112.421758472 2.36D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.006192 @ MULPOP C 0.14; O -0.14; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.728770342 4.74D-01 -3.07D-01 5 1 1 0 Virial theorem: -V/T = 1.993687 @ MULPOP C 0.01; O -0.01; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.741169518 1.10D-01 -1.24D-02 5 1 1 0 Virial theorem: -V/T = 1.998601 @ MULPOP C 0.01; O -0.01; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -112.742132364 5.41D-02 -9.63D-04 5 1 1 0 Virial theorem: -V/T = 1.997686 @ MULPOP C 0.03; O -0.03; ----------------------------------------------------------------------------- @ 5 -112.742261234 1.10D-02 -1.29D-04 5 1 1 0 Virial theorem: -V/T = 1.998197 @ MULPOP C 0.01; O -0.01; ----------------------------------------------------------------------------- @ 6 -112.742268644 1.56D-03 -7.41D-06 5 1 1 0 Virial theorem: -V/T = 1.998111 @ MULPOP C 0.02; O -0.02; ----------------------------------------------------------------------------- @ 7 -112.742268775 2.02D-04 -1.31D-07 5 1 1 0 Virial theorem: -V/T = 1.998120 @ MULPOP C 0.02; O -0.02; ----------------------------------------------------------------------------- @ 8 -112.742268778 3.20D-05 -3.18D-09 5 1 1 0 Virial theorem: -V/T = 1.998121 @ MULPOP C 0.02; O -0.02; ----------------------------------------------------------------------------- @ 9 -112.742268778 3.64D-06 -9.70D-11 5 1 1 0 Virial theorem: -V/T = 1.998121 @ MULPOP C 0.02; O -0.02; ----------------------------------------------------------------------------- @ 10 -112.742268778 4.15D-07 -1.45D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.742268777981 4.15D-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 : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.66873089 -11.33885037 -1.57253863 -0.80888778 -0.53945768 0.38376694 0.65886483 1.01420059 1.16519511 1.34537677 1.84481777 2.43481117 2.71956969 2.94988928 3.97230780 6.10011444 2 B1 -0.66652814 0.18429330 0.67485024 1.21172280 1.62141290 3.49785150 3 B2 -0.66652814 0.18429330 0.67485024 1.21172280 1.62141290 3.49785150 4 A2 1.34537677 2.94988928 E(LUMO) : 0.18429330 au (symmetry 2) - E(HOMO) : -0.53945768 au (symmetry 1) ------------------------------------------ gap : 0.72375099 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.742268777981 @ Nuclear repulsion: 24.000000000000 @ Electronic energy: -136.742268777981 @ Final gradient norm: 0.000000414919 Date and time (Linux) : Wed Oct 9 14:36:57 2019 Host name : nazare066.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s -0.0001 1.0008 -0.0220 0.0032 -0.0077 -0.0593 0.4942 2 C :s -0.0004 0.0077 0.4544 0.5316 0.6030 -0.1659 2.1547 3 C :s 0.0013 0.0006 -0.1855 -0.2096 0.2525 1.9225 -3.1372 4 C :pz -0.0008 0.0058 0.3441 0.2163 -0.6697 0.1123 -0.7809 5 C :pz 0.0009 -0.0018 -0.1465 -0.1380 0.1464 1.7218 0.7885 6 C :dxx 0.0001 -0.0015 -0.0121 -0.0047 0.0081 -0.0310 0.1617 7 C :dyy 0.0001 -0.0015 -0.0121 -0.0047 0.0081 -0.0310 0.1617 8 C :dzz -0.0004 -0.0000 0.0268 0.0097 -0.0204 0.0146 0.1750 9 O :s 1.0008 -0.0006 -0.0122 -0.0027 0.0004 0.0722 -0.0226 10 O :s 0.0055 0.0016 0.8114 -0.4715 -0.0941 -0.1546 -0.0145 11 O :s -0.0027 -0.0053 -0.1695 -0.1431 0.0307 -1.9918 0.2579 12 O :pz -0.0028 -0.0014 -0.2647 -0.7655 0.3160 0.0432 0.1833 13 O :pz 0.0019 0.0027 0.1049 0.0895 -0.0292 0.4993 -0.2398 14 O :dxx -0.0008 -0.0000 -0.0037 -0.0051 0.0037 0.0307 -0.0058 15 O :dyy -0.0008 -0.0000 -0.0037 -0.0051 0.0037 0.0307 -0.0058 16 O :dzz -0.0003 0.0004 0.0180 0.0177 -0.0107 -0.0014 -0.0033 Orbital 8 9 10 11 12 13 14 1 C :s 0.5303 0.2363 0.0000 -0.2717 0.0290 -0.0269 0.0000 2 C :s 2.0068 1.2157 0.0000 -1.1198 -1.0341 1.5851 0.0000 3 C :s -0.8364 -1.3806 -0.0000 -1.5866 0.1542 0.0626 -0.0000 4 C :pz 0.7996 1.0874 0.0000 -0.7278 -0.6151 -1.1521 -0.0000 5 C :pz -0.2379 -1.1345 -0.0000 -1.0993 0.2578 0.1190 0.0000 6 C :dxx -0.0047 0.2150 0.4888 0.1629 0.6017 -0.5574 0.1371 7 C :dyy -0.0047 0.2150 -0.4888 0.1629 0.6017 -0.5574 -0.1371 8 C :dzz 0.1824 -0.3280 -0.0000 -0.2088 -0.2994 -1.2242 -0.0000 9 O :s -0.0344 -0.0065 -0.0000 -0.7401 0.5448 0.2657 0.0000 10 O :s -0.3530 -0.3188 -0.0000 -2.8444 2.1533 0.9718 0.0000 11 O :s -0.6839 0.6166 0.0000 6.2695 -2.1204 0.4313 -0.0000 12 O :pz -0.6849 0.6977 -0.0000 -0.4721 -1.1707 -0.7874 -0.0000 13 O :pz 2.0431 -0.2449 0.0000 -0.7753 1.2588 -0.1518 0.0000 14 O :dxx -0.0333 -0.0319 0.0505 -0.1004 0.0990 0.0241 -0.5051 15 O :dyy -0.0333 -0.0319 -0.0505 -0.1004 0.0990 0.0241 0.5051 16 O :dzz -0.0066 0.0794 -0.0000 -0.2308 0.0344 0.0571 0.0000 Orbital 15 1 C :s 0.7445 2 C :s 2.9820 3 C :s -0.7777 4 C :pz 1.8350 5 C :pz -0.4185 6 C :dxx -0.1432 7 C :dyy -0.1432 8 C :dzz 0.1860 9 O :s 0.2151 10 O :s 0.6959 11 O :s -2.8157 12 O :pz 0.5724 13 O :pz 0.9714 14 O :dxx 0.3764 15 O :dyy 0.3764 16 O :dzz -0.7149 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px -0.4628 -0.6206 1.5525 0.1395 -0.0429 0.5936 2 C :px 0.0969 -0.5456 -1.7022 -0.7342 0.2536 -0.0469 3 C :dxz -0.0658 0.0072 0.0241 -0.3600 1.0611 0.7236 4 O :px -0.7985 0.5105 -0.0187 -1.2625 -0.7040 -0.1037 5 O :px 0.0312 0.3105 -0.0393 2.0229 0.1131 -0.4861 6 O :dxz 0.0333 0.0079 -0.0586 0.0200 -0.0883 1.1675 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py -0.4628 -0.6206 1.5525 0.1395 -0.0429 0.5936 2 C :py 0.0969 -0.5456 -1.7022 -0.7342 0.2536 -0.0469 3 C :dyz -0.0658 0.0072 0.0241 -0.3600 1.0611 0.7236 4 O :py -0.7985 0.5105 -0.0187 -1.2625 -0.7040 -0.1037 5 O :py 0.0312 0.3105 -0.0393 2.0229 0.1131 -0.4861 6 O :dyz 0.0333 0.0079 -0.0586 0.0200 -0.0883 1.1675 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9776 -0.2742 2 O :dxy -0.1009 1.0103 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:36:57 2019 Host name : nazare066.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -113.0277476024910470 Iter. 1: Coupled cluster CC2 energy : -113.0274060020025217 Iter. 2: Coupled cluster CC2 energy : -113.0317490886321536 Iter. 3: Coupled cluster CC2 energy : -113.0328767577862976 Iter. 4: Coupled cluster CC2 energy : -113.0328108169607049 Iter. 5: Coupled cluster CC2 energy : -113.0328048132021621 Iter. 6: Coupled cluster CC2 energy : -113.0328064315194609 Iter. 7: Coupled cluster CC2 energy : -113.0328062219502101 Iter. 8: Coupled cluster CC2 energy : -113.0328061441449847 Iter. 9: Coupled cluster CC2 energy : -113.0328061531730839 CC2 energy converged to within 0.10D-07 is -113.032806153173 Final 2-norm of the CC vector function: 4.51293240D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7422687780 Total MP2 energy: -113.0277476025 Total CC2 energy: -113.0328061532 +--------------------------------------------+ ! 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: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4554130134 12.3924184829 2 0.5755848899 15.6624615856 3 0.6279801397 17.0882088576 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.577393139733658 @@ 1 2 -112.457221263231702 @@ 1 3 -112.404826013471990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4164 % Double Excitation Contribution : 2.5836 % ||T1||/||T2|| : 6.1405 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 | 56 | | 0.687635 | | 3 3 | 1 1 | 61 | | -0.687635 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.060482 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.060482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197399 Printed all double excitations greater than 0.032147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2214 % Double Excitation Contribution : 3.7786 % ||T1||/||T2|| : 5.0462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.756753 | | 2 2 | 1 1 | 56 | | 0.430292 | | 3 3 | 1 1 | 61 | | 0.430292 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.068081 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.055638 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.055638 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.044803 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.073195 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.044803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196185 Printed all double excitations greater than 0.038877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0790 % Double Excitation Contribution : 3.9210 % ||T1||/||T2|| : 4.9501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.615855 | | 2 2 | 1 1 | 56 | | -0.513224 | | 3 3 | 1 1 | 61 | | -0.513224 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.059329 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.055689 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.090941 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.055689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.196040 Printed all double excitations greater than 0.039603 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3765797312 10.2472557508 2 0.4121713220 11.2157522042 3 0.5573951372 15.1674932358 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.656226421992656 @@ 1 2 -112.620634831137792 @@ 1 3 -112.475411015948495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3039 % Double Excitation Contribution (+/-): 0.3407 % / 0.3554 % ||T1||/||T2|| : 11.9440 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 | 56 | | 0.686677 | | 3 3 | 1 1 | 61 | | 0.686677 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.039726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.016686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2094 % Double Excitation Contribution (+/-): 0.1740 % / 0.6166 % ||T1||/||T2|| : 11.2022 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 | 56 | | -0.689978 | | 3 3 | 1 1 | 61 | | 0.689978 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.046936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.017783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0517 % Double Excitation Contribution (+/-): 0.2663 % / 0.6821 % ||T1||/||T2|| : 10.2199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.987434 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.030995 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027330 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.022529 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027330 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.022529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019477 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3574155604 9.7257721367 2 0.5592501887 15.2179717540 3 0.7271973484 19.7880464427 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.675390592770540 @@ 2 2 -112.473555964481804 @@ 2 3 -112.305608804813431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6541 % Double Excitation Contribution : 3.3459 % ||T1||/||T2|| : 5.3747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.951766 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.062422 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.050419 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.045906 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.062225 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.047568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.196626 Printed all double excitations greater than 0.036583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9888 % Double Excitation Contribution : 6.0112 % ||T1||/||T2|| : 3.9542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.937776 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.110413 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.093700 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.084101 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.064886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.193896 Printed all double excitations greater than 0.049035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5442 % Double Excitation Contribution : 3.4558 % ||T1||/||T2|| : 5.2855 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 | 26 | | 0.974949 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.089616 | | 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | 0.049910 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.072795 | | 2 1 1 1 | 1 1 4 5 | 16 45 | 1688 | 0.042050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196514 Printed all double excitations greater than 0.037180 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2634858224 7.1698139470 2 0.4984313097 13.5630058704 3 0.6995115923 19.0346786962 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.769320330778825 @@ 2 2 -112.534374843477607 @@ 2 3 -112.333294560915363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3843 % Double Excitation Contribution (+/-): 0.1627 % / 0.4530 % ||T1||/||T2|| : 12.7055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.976465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.016434 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.018573 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.015899 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.025050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3823 % Double Excitation Contribution (+/-): 0.4785 % / 1.1391 % ||T1||/||T2|| : 7.7986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.971881 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.043497 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.040904 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9954 % Double Excitation Contribution (+/-): 0.2754 % / 0.7292 % ||T1||/||T2|| : 9.9269 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 | 26 | | 0.979878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.039366 | | 2 1 1 1 | 1 1 3 5 | 11 45 | (-) 1683 | -0.021911 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.030037 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.035364 | | 2 1 1 1 | 1 1 4 5 | 16 45 | (-) 1688 | -0.020637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020046 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3574155604 9.7257721367 2 0.5592501887 15.2179717540 3 0.7271973484 19.7880464427 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.675390592770540 @@ 3 2 -112.473555964481804 @@ 3 3 -112.305608804813431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6541 % Double Excitation Contribution : 3.3459 % ||T1||/||T2|| : 5.3747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.951766 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.050419 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.062422 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.045906 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.047568 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.062225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.196626 Printed all double excitations greater than 0.036583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9888 % Double Excitation Contribution : 6.0112 % ||T1||/||T2|| : 3.9542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.937776 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.093700 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.110413 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.064886 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.084101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.193896 Printed all double excitations greater than 0.049035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5442 % Double Excitation Contribution : 3.4558 % ||T1||/||T2|| : 5.2855 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 | 28 | | 0.974949 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.072795 | | 4 1 2 1 | 2 4 1 5 | 27 48 | 1813 | 0.042050 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.089616 | | 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | 0.049910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196514 Printed all double excitations greater than 0.037180 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2634858224 7.1698139470 2 0.4984313097 13.5630058704 3 0.6995115923 19.0346786962 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.769320330778811 @@ 3 2 -112.534374843477607 @@ 3 3 -112.333294560915363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3843 % Double Excitation Contribution (+/-): 0.1627 % / 0.4530 % ||T1||/||T2|| : 12.7055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.976465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.016434 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.018573 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.025050 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.015899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3823 % Double Excitation Contribution (+/-): 0.4785 % / 1.1391 % ||T1||/||T2|| : 7.7986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.971881 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049405 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.043497 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.040904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9954 % Double Excitation Contribution (+/-): 0.2754 % / 0.7292 % ||T1||/||T2|| : 9.9269 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 | 28 | | 0.979878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.035364 | | 4 1 2 1 | 2 4 1 5 | 27 48 | (-) 1813 | -0.020637 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.039366 | | 1 1 3 1 | 5 4 1 5 | 32 48 | (-) 1818 | -0.021911 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.030037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020046 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4435126291 12.0685925527 2 0.4554120410 12.3923920221 3 0.9247787396 25.1645095917 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.589293524062555 @@ 4 2 -112.577394112149221 @@ 4 3 -112.108027413601761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1041 % Double Excitation Contribution : 2.8959 % ||T1||/||T2|| : 5.7906 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 | 16 | | -0.685140 | | 3 2 | 1 1 | 11 | | 0.685143 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.053780 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.053781 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.053779 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.053780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197083 Printed all double excitations greater than 0.034035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4985 % Double Excitation Contribution : 3.5015 % ||T1||/||T2|| : 5.2497 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 | 16 | | 0.684400 | | 3 2 | 1 1 | 11 | | 0.684378 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.063005 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.057385 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.057387 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.063008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196467 Printed all double excitations greater than 0.037424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5466 % Double Excitation Contribution : 5.4534 % ||T1||/||T2|| : 4.1638 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 | 17 | | 0.678693 | | 3 2 | 2 1 | 12 | | 0.678722 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.082085 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.080981 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.080978 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.082081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194470 Printed all double excitations greater than 0.046705 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4121695564 11.2157041584 2 0.4408308578 11.9956178423 3 0.9175299112 24.9672589383 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.620636596789268 @@ 4 2 -112.591975295405277 @@ 4 3 -112.115276241955414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2094 % Double Excitation Contribution (+/-): 0.1740 % / 0.6166 % ||T1||/||T2|| : 11.2020 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 | 16 | | 0.689973 | | 3 2 | 1 1 | 11 | | 0.689983 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.024866 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.022067 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.022067 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.024866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.017783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9964 % Double Excitation Contribution (+/-): 0.2001 % / 0.8036 % ||T1||/||T2|| : 9.9316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.691731 | | 3 2 | 1 1 | 11 | | 0.691735 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.029909 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.024240 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.024241 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.029910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4593 % Double Excitation Contribution (+/-): 0.3394 % / 1.2012 % ||T1||/||T2|| : 7.9942 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 | 17 | | 0.690660 | | 3 2 | 2 1 | 12 | | 0.690619 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.024833 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.038782 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.038192 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.024835 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.038195 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.038785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024825 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -113.0328061531730839 Iter. 1: Coupled cluster CCSD energy : -113.0289480848577455 Iter. 2: Coupled cluster CCSD energy : -113.0356958920394561 Iter. 3: Coupled cluster CCSD energy : -113.0366649466603519 Iter. 4: Coupled cluster CCSD energy : -113.0367143892532340 Iter. 5: Coupled cluster CCSD energy : -113.0367431658638253 Iter. 6: Coupled cluster CCSD energy : -113.0367388404327187 Iter. 7: Coupled cluster CCSD energy : -113.0367384466304799 Iter. 8: Coupled cluster CCSD energy : -113.0367383681553548 Iter. 9: Coupled cluster CCSD energy : -113.0367382795705566 Iter. 10: Coupled cluster CCSD energy : -113.0367382647196308 Iter. 11: Coupled cluster CCSD energy : -113.0367382532398040 Iter. 12: Coupled cluster CCSD energy : -113.0367382548824935 CCSD energy converged to within 0.10D-07 is -113.036738254882 Final 2-norm of the CC vector function: 3.46258961D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7422687780 Total RSTAR energy: -113.0328061532 Total CCSD energy: -113.0367382549 +--------------------------------------------+ ! 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: 3902 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 0.4399481830 11.9715990407 2 0.5767997199 15.6955187905 3 0.6313376257 17.1795707002 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.596790071860354 @@ 1 2 -112.459938534978491 @@ 1 3 -112.405400629144694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2211 % Double Excitation Contribution : 4.7789 % ||T1||/||T2|| : 4.4638 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 | 56 | | 0.678544 | | 3 3 | 1 1 | 61 | | -0.678544 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.084697 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.084697 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.053933 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.053933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195163 Printed all double excitations greater than 0.043722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4331 % Double Excitation Contribution : 5.5669 % ||T1||/||T2|| : 4.1186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.796674 | | 2 2 | 1 1 | 56 | | 0.382899 | | 3 3 | 1 1 | 61 | | 0.382899 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.092249 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.072428 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.050369 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.072428 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.050369 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.047204 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.053117 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.047204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194353 Printed all double excitations greater than 0.047189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7576 % Double Excitation Contribution : 6.2424 % ||T1||/||T2|| : 3.8755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.526295 | | 2 2 | 1 1 | 56 | | -0.546536 | | 3 3 | 1 1 | 61 | | -0.546536 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.068040 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.072961 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.080106 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.072961 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.060588 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.060588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.193657 Printed all double excitations greater than 0.049970 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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 0.3659968891 9.9592819703 2 0.4033166892 10.9748053877 3 0.5553872397 15.1128555651 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.670741365733733 @@ 1 2 -112.633421565697617 @@ 1 3 -112.481351015172237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1576 % Double Excitation Contribution (+/-): 0.3747 % / 0.4677 % ||T1||/||T2|| : 10.8491 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 | 56 | | 0.685649 | | 3 3 | 1 1 | 61 | | 0.685649 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.042971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9744 % Double Excitation Contribution (+/-): 0.1398 % / 0.8857 % ||T1||/||T2|| : 9.8238 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 | 56 | | -0.688411 | | 3 3 | 1 1 | 61 | | 0.688411 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.057740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4863 % Double Excitation Contribution (+/-): 0.2086 % / 1.3051 % ||T1||/||T2|| : 8.0661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.985260 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.040019 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.039079 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.031065 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.039079 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.031065 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.030954 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.030954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024607 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.3543393517 9.6420642403 2 0.5551781047 15.1071647120 3 0.7197823668 19.5862745315 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.682398903163659 @@ 2 2 -112.481560150182332 @@ 2 3 -112.316955888047275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6158 % Double Excitation Contribution : 5.3842 % ||T1||/||T2|| : 4.1920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.945250 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.071676 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.047683 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.058736 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.103859 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.061612 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.049439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.194541 Printed all double excitations greater than 0.046408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4067 % Double Excitation Contribution : 10.5933 % ||T1||/||T2|| : 2.9051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.920512 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.113195 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.082208 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.183259 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.096206 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.090913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.189110 Printed all double excitations greater than 0.065095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3670 % Double Excitation Contribution : 5.6330 % ||T1||/||T2|| : 4.0930 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 | 26 | | 0.962875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.070259 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.103491 | | 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | 0.055183 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.067507 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.075313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.194285 Printed all double excitations greater than 0.047468 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.2629209797 7.1544437963 2 0.4991638186 13.5829384504 3 0.6903017466 18.7840660470 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.773817275153831 @@ 2 2 -112.537574436327191 @@ 2 3 -112.346436508303256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0867 % Double Excitation Contribution (+/-): 0.1482 % / 0.7650 % ||T1||/||T2|| : 10.4161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.974425 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025264 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.037663 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.028538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1950 % Double Excitation Contribution (+/-): 0.3351 % / 1.4699 % ||T1||/||T2|| : 7.3758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.969339 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.044238 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.032675 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049025 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.042034 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.027836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198187 Printed all double excitations greater than 0.026870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1350 % Double Excitation Contribution (+/-): 0.3997 % / 2.4653 % ||T1||/||T2|| : 5.8228 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 | 26 | | 0.970243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.036905 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.048987 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.034846 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.083822 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.042139 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.069374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033852 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.3543393517 9.6420642403 2 0.5551781047 15.1071647120 3 0.7197823668 19.5862745315 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.682398903163659 @@ 3 2 -112.481560150182332 @@ 3 3 -112.316955888047275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6158 % Double Excitation Contribution : 5.3842 % ||T1||/||T2|| : 4.1920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.945250 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.047683 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.071676 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.058736 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.061612 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.103859 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.049439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.194541 Printed all double excitations greater than 0.046408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4067 % Double Excitation Contribution : 10.5933 % ||T1||/||T2|| : 2.9051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.920512 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.082208 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.113195 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.096206 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.183259 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.090913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.189110 Printed all double excitations greater than 0.065095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3670 % Double Excitation Contribution : 5.6330 % ||T1||/||T2|| : 4.0930 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 | 28 | | 0.962875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.070259 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.067507 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.103491 | | 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | 0.055183 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.075313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.194285 Printed all double excitations greater than 0.047468 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.2629209797 7.1544437963 2 0.4991638186 13.5829384504 3 0.6903017466 18.7840660470 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.773817275153831 @@ 3 2 -112.537574436327205 @@ 3 3 -112.346436508303256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0867 % Double Excitation Contribution (+/-): 0.1482 % / 0.7650 % ||T1||/||T2|| : 10.4161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.974425 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025264 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.037663 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.028538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1950 % Double Excitation Contribution (+/-): 0.3351 % / 1.4699 % ||T1||/||T2|| : 7.3758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.969339 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049025 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.044238 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.042034 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.027836 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.032675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198187 Printed all double excitations greater than 0.026870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1350 % Double Excitation Contribution (+/-): 0.3997 % / 2.4653 % ||T1||/||T2|| : 5.8228 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 | 28 | | 0.970243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.036905 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.034846 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.083822 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.048987 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.042139 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.069374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033852 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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 0.4350116233 11.8372684184 2 0.4399482049 11.9715996361 3 0.7926180033 21.5682330184 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.601726631547820 @@ 4 2 -112.596790049978921 @@ 4 3 -112.244120251625318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6738 % Double Excitation Contribution : 4.3262 % ||T1||/||T2|| : 4.7026 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 | 16 | | -0.679122 | | 3 2 | 1 1 | 11 | | 0.679122 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.070988 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.070988 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.070988 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.070988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195626 Printed all double excitations greater than 0.041599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1850 % Double Excitation Contribution : 6.8150 % ||T1||/||T2|| : 3.6978 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 | 16 | | 0.671251 | | 3 2 | 1 1 | 11 | | 0.671251 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.106700 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.088613 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.078970 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.078970 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.088613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.193065 Printed all double excitations greater than 0.052211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8231 % Double Excitation Contribution : 98.1769 % ||T1||/||T2|| : 0.1363 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 | 16 | | 0.054010 | | 3 2 | 1 1 | 11 | | 0.054010 | | 4 1 | 1 4 | 7 | | 0.037092 | | 4 1 | 1 5 | 9 | | -0.103619 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.287520 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.287520 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.843318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.027004 Printed all double excitations greater than 0.198169 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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 0.4033132104 10.9747107251 2 0.4261395841 11.5958479497 3 0.7500336729 20.4094544446 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.633425044485051 @@ 4 2 -112.610598670792797 @@ 4 3 -112.286704581949238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9743 % Double Excitation Contribution (+/-): 0.1399 % / 0.8858 % ||T1||/||T2|| : 9.8233 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 | 16 | | 0.688410 | | 3 2 | 1 1 | 11 | | 0.688410 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.032828 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.024921 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.024921 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.032828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2656 % Double Excitation Contribution (+/-): 0.1601 % / 1.5743 % ||T1||/||T2|| : 7.5271 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 | 16 | | -0.688200 | | 3 2 | 1 1 | 11 | | 0.688200 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.055555 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.041730 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.028520 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.028520 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.041730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4177 % Double Excitation Contribution (+/-): 6.8623 % / 90.7199 % ||T1||/||T2|| : 0.1574 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 | 16 | | -0.106898 | | 3 2 | 1 1 | 11 | | 0.106898 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.290459 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.240816 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.290459 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.794731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.031098 Printed all double excitations greater than 0.197567 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -113.0367382548824935 Iter. 1: Coupled cluster CC3 energy : -113.0470946716786500 Iter. 2: Coupled cluster CC3 energy : -113.0464817447202392 Iter. 3: Coupled cluster CC3 energy : -113.0468414219921982 Iter. 4: Coupled cluster CC3 energy : -113.0469150440557371 Iter. 5: Coupled cluster CC3 energy : -113.0469114840985725 Iter. 6: Coupled cluster CC3 energy : -113.0469134186157447 Iter. 7: Coupled cluster CC3 energy : -113.0469136303430844 Iter. 8: Coupled cluster CC3 energy : -113.0469136612296666 Iter. 9: Coupled cluster CC3 energy : -113.0469136677683935 CC3 energy converged to within 0.10D-07 is -113.046913667768 Final 2-norm of the CC vector function: 2.86152879D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7422687780 Total RSTAR energy: -113.0367382549 Total CC3 energy: -113.0469136678 +--------------------------------------------+ ! 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: 3902 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= 0.631338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4387331900 11.9385373988 2 0.5712043264 15.5432603875 3 0.6247360798 16.9999334978 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.608180477767959 @@ 1 2 -112.475709341388324 @@ 1 3 -112.422177587949193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3418 % Double Excitation Contribution : 5.6582 % ||T1||/||T2|| : 4.0833 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 | 56 | | 0.675669 | | 3 3 | 1 1 | 61 | | -0.675669 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.093023 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.093023 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.065619 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.065619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194259 Printed all double excitations greater than 0.047574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2961 % Double Excitation Contribution : 6.7039 % ||T1||/||T2|| : 3.7305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.806869 | | 2 2 | 1 1 | 56 | | 0.365405 | | 3 3 | 1 1 | 61 | | 0.365405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.098630 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.082003 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.055998 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.082003 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.055998 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.052806 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.062065 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.052806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193180 Printed all double excitations greater than 0.051784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7921 % Double Excitation Contribution : 8.2079 % ||T1||/||T2|| : 3.3442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.530081 | | 2 2 | 1 1 | 56 | | -0.537593 | | 3 3 | 1 1 | 61 | | -0.537593 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.072490 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.085356 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.096034 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.085356 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.080435 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.080435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.191616 Printed all double excitations greater than 0.057299 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= 0.624736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438742 11.938766 2 0.571220 15.543682 3 0.624739 17.000003 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.422175029290230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3418 % Double Excitation Contribution : 5.6582 % ||T1||/||T2|| : 4.0833 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 | 56 | | 0.675669 | | 3 3 | 1 1 | 61 | | -0.675669 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.093023 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.093023 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.065619 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.065619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194259 Printed all double excitations greater than 0.047574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2965 % Double Excitation Contribution : 6.7035 % ||T1||/||T2|| : 3.7306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.806727 | | 2 2 | 1 1 | 56 | | 0.365555 | | 3 3 | 1 1 | 61 | | 0.365555 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.098614 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.081996 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.055990 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.081996 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.055990 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.052816 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.062067 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.052816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193180 Printed all double excitations greater than 0.051782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7960 % Double Excitation Contribution : 8.2040 % ||T1||/||T2|| : 3.3450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.530246 | | 2 2 | 1 1 | 56 | | -0.537535 | | 3 3 | 1 1 | 61 | | -0.537535 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.072502 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.085315 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.095964 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.085315 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.080419 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.080419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.191620 Printed all double excitations greater than 0.057285 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= 0.571220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438867 11.942173 2 0.571371 15.547784 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= 0.571371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438867 11.942168 2 0.571370 15.547775 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.475543414180621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3681 % Double Excitation Contribution : 5.6319 % ||T1||/||T2|| : 4.0934 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 | 56 | | 0.675761 | | 3 3 | 1 1 | 61 | | -0.675761 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.092757 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.092757 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.065295 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.065295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194287 Printed all double excitations greater than 0.047463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3239 % Double Excitation Contribution : 6.6761 % ||T1||/||T2|| : 3.7388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.805634 | | 2 2 | 1 1 | 56 | | 0.366884 | | 3 3 | 1 1 | 61 | | 0.366884 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.098360 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.081749 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.055805 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.081749 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.055805 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.052779 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.061882 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.052779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193209 Printed all double excitations greater than 0.051676 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439143 11.949699 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439143 11.949690 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.607770616772484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4224 % Double Excitation Contribution : 5.5776 % ||T1||/||T2|| : 4.1145 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 | 56 | | 0.675952 | | 3 3 | 1 1 | 61 | | -0.675952 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.092235 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.092235 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.064567 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.064567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194342 Printed all double excitations greater than 0.047234 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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= 0.555387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3688204137 10.0361139804 2 0.4048589134 11.0167714422 3 0.5489644405 14.9380823093 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.678093254115367 @@ 1 2 -112.642054754410651 @@ 1 3 -112.497949227224154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0199 % Double Excitation Contribution (+/-): 0.4704 % / 0.5097 % ||T1||/||T2|| : 10.0515 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 | 56 | | 0.685599 | | 3 3 | 1 1 | 61 | | 0.685599 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.050430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7942 % Double Excitation Contribution (+/-): 0.1505 % / 1.0553 % ||T1||/||T2|| : 9.0515 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 | 56 | | -0.688054 | | 3 3 | 1 1 | 61 | | 0.688054 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.066413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2046 % Double Excitation Contribution (+/-): 0.2348 % / 1.5605 % ||T1||/||T2|| : 7.3958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.984060 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.041704 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.043362 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.033734 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.043362 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.033734 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.035879 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.035879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198196 Printed all double excitations greater than 0.026798 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= 0.548964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368814 10.035936 2 0.404856 11.016680 3 0.548982 14.938551 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.497932008901770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0199 % Double Excitation Contribution (+/-): 0.4704 % / 0.5097 % ||T1||/||T2|| : 10.0515 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 | 56 | | 0.685599 | | 3 3 | 1 1 | 61 | | 0.685599 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.050430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7942 % Double Excitation Contribution (+/-): 0.1505 % / 1.0553 % ||T1||/||T2|| : 9.0515 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 | 56 | | -0.688054 | | 3 3 | 1 1 | 61 | | 0.688054 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.066413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2046 % Double Excitation Contribution (+/-): 0.2348 % / 1.5605 % ||T1||/||T2|| : 7.3958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.984060 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.041704 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.043362 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.033734 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.043362 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.033734 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.035879 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.035879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198196 Printed all double excitations greater than 0.026798 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= 0.404856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368811 10.035865 2 0.404948 11.019198 Converged root to diff. -0.000093 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.641965563920976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0295 % Double Excitation Contribution (+/-): 0.4624 % / 0.5081 % ||T1||/||T2|| : 10.1016 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 | 56 | | 0.685619 | | 3 3 | 1 1 | 61 | | 0.685619 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.049803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8064 % Double Excitation Contribution (+/-): 0.1500 % / 1.0437 % ||T1||/||T2|| : 9.0983 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 | 56 | | -0.688088 | | 3 3 | 1 1 | 61 | | 0.688088 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.065780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021851 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368817 10.036020 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.678096689910433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0314 % Double Excitation Contribution (+/-): 0.4610 % / 0.5077 % ||T1||/||T2|| : 10.1113 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 | 56 | | 0.685622 | | 3 3 | 1 1 | 61 | | 0.685622 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.049699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019684 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.719782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3500322293 9.5248614770 2 0.5490736522 14.9410541100 3 0.7177294633 19.5304121835 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.696881438482308 @@ 2 2 -112.497840015552967 @@ 2 3 -112.329184204512686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4616 % Double Excitation Contribution : 6.5384 % ||T1||/||T2|| : 3.7808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.942055 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.081265 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.055862 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051170 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.061604 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.119662 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.071951 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.059048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.193351 Printed all double excitations greater than 0.051140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6758 % Double Excitation Contribution : 16.3242 % ||T1||/||T2|| : 2.2640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.892644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.150768 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.114320 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.232791 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.124539 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.121333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.182949 Printed all double excitations greater than 0.080806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3021 % Double Excitation Contribution : 10.6979 % ||T1||/||T2|| : 2.8892 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 | 26 | | 0.937600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.089050 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.115024 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.076675 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.070129 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.171932 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.106454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.189000 Printed all double excitations greater than 0.065415 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= 0.717729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350039 9.525052 2 0.549078 14.941175 3 0.717733 19.530499 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.329181007521413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4617 % Double Excitation Contribution : 6.5383 % ||T1||/||T2|| : 3.7808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.942053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.081267 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.055864 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051170 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.061604 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.119657 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.071949 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.059046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.193351 Printed all double excitations greater than 0.051140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6757 % Double Excitation Contribution : 16.3243 % ||T1||/||T2|| : 2.2640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.892639 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.150766 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.114319 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.232795 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.124541 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.121334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.182949 Printed all double excitations greater than 0.080807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3020 % Double Excitation Contribution : 10.6980 % ||T1||/||T2|| : 2.8892 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 | 26 | | 0.937599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.089049 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.115023 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.076675 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.070131 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.171932 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.106455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.189000 Printed all double excitations greater than 0.065416 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= 0.549078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350619 9.540839 2 0.549547 14.953939 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= 0.549547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350618 9.540801 2 0.549546 14.953916 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.497367345209398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5266 % Double Excitation Contribution : 6.4734 % ||T1||/||T2|| : 3.8010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.942161 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.080644 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.055245 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.061483 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.118948 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.071538 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.058521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.193418 Printed all double excitations greater than 0.050886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1170 % Double Excitation Contribution : 15.8830 % ||T1||/||T2|| : 2.3013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.894793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.147363 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.111184 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.229899 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.122544 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.119803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.183431 Printed all double excitations greater than 0.079707 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351211 9.556950 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351210 9.556909 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.695703697909366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5943 % Double Excitation Contribution : 6.4057 % ||T1||/||T2|| : 3.8225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.942289 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.080001 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.054646 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.061356 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.118200 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.071114 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.057935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.193488 Printed all double excitations greater than 0.050619 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.690302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2591940885 7.0530299268 2 0.4991600861 13.5828368841 3 0.6497736414 17.6812402055 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.787719579280107 @@ 2 2 -112.547753581707994 @@ 2 3 -112.397140026374529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8984 % Double Excitation Contribution (+/-): 0.1777 % / 0.9239 % ||T1||/||T2|| : 9.4749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.974576 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.021630 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026640 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.022788 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.044882 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.034532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2564 % Double Excitation Contribution (+/-): 0.5147 % / 2.2289 % ||T1||/||T2|| : 5.9538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.964083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.057825 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.045184 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.066076 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.057690 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.040051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197237 Printed all double excitations greater than 0.033128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8681 % Double Excitation Contribution (+/-): 14.6841 % / 75.4478 % ||T1||/||T2|| : 0.3309 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 | 26 | | -0.203862 | | 1 2 | 5 1 | 30 | | -0.065425 | | 2 1 | 1 3 | 11 | | 0.062989 | | 2 1 | 1 4 | 16 | | -0.117729 | | 2 1 | 1 5 | 21 | | -0.135643 | | 2 1 | 2 5 | 22 | | -0.088565 | | 4 3 | 1 1 | 37 | | 0.065425 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.481215 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.364142 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.657310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.062827 Printed all double excitations greater than 0.189876 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= 0.649774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259340 7.057002 2 0.499164 13.582955 3 0.650510 17.701280 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= 0.650510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259338 7.056944 2 0.499168 13.583056 3 0.650498 17.700945 Converged root to diff. 0.000012 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.396415882984016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9004 % Double Excitation Contribution (+/-): 0.1773 % / 0.9223 % ||T1||/||T2|| : 9.4840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.974573 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.021595 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026627 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.022746 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.044826 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.034462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2779 % Double Excitation Contribution (+/-): 0.5099 % / 2.2122 % ||T1||/||T2|| : 5.9780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.964207 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.057499 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.044850 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.065681 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.057428 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.039870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197259 Printed all double excitations greater than 0.032997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0007 % Double Excitation Contribution (+/-): 14.6555 % / 75.3438 % ||T1||/||T2|| : 0.3333 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 | 26 | | -0.207374 | | 1 2 | 5 1 | 30 | | -0.065465 | | 2 1 | 1 4 | 16 | | -0.116865 | | 2 1 | 1 5 | 21 | | -0.135193 | | 2 1 | 2 5 | 22 | | -0.089602 | | 4 3 | 1 1 | 37 | | 0.065465 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.480936 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.363763 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.656748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.063248 Printed all double excitations greater than 0.189736 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= 0.499168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259841 7.070626 2 0.499200 13.583919 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.547713804821086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9087 % Double Excitation Contribution (+/-): 0.1762 % / 0.9151 % ||T1||/||T2|| : 9.5204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.974558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.021459 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026577 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.022630 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.044537 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.034216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3507 % Double Excitation Contribution (+/-): 0.4943 % / 2.1549 % ||T1||/||T2|| : 6.0619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.964634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.056401 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.043756 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.064370 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.056431 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.039271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197333 Printed all double excitations greater than 0.032553 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260524 7.089231 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260523 7.089193 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 -112.786390600272057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9205 % Double Excitation Contribution (+/-): 0.1745 % / 0.9050 % ||T1||/||T2|| : 9.5726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.974538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.021253 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026517 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.022459 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.044152 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.033820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020780 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.719782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3500322293 9.5248614770 2 0.5490736522 14.9410541100 3 0.7177294633 19.5304121835 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.696881438482293 @@ 3 2 -112.497840015552967 @@ 3 3 -112.329184204512686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4616 % Double Excitation Contribution : 6.5384 % ||T1||/||T2|| : 3.7808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.942055 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.055862 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.081265 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051170 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.061604 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.071951 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.119662 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.059048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.193351 Printed all double excitations greater than 0.051140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6758 % Double Excitation Contribution : 16.3242 % ||T1||/||T2|| : 2.2640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.892644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.114320 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.150768 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.124539 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.232791 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.121333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.182949 Printed all double excitations greater than 0.080806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3021 % Double Excitation Contribution : 10.6979 % ||T1||/||T2|| : 2.8892 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 | 28 | | 0.937600 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.089050 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.076675 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.070129 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.115024 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.106454 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.171932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.189000 Printed all double excitations greater than 0.065415 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= 0.717729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350039 9.525052 2 0.549078 14.941175 3 0.717733 19.530499 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.329181007521413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4617 % Double Excitation Contribution : 6.5383 % ||T1||/||T2|| : 3.7808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.942053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.055864 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.081267 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051170 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.061604 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.071949 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.119657 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.059046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.193351 Printed all double excitations greater than 0.051140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6757 % Double Excitation Contribution : 16.3243 % ||T1||/||T2|| : 2.2640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.892639 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.114319 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.150766 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.124541 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.232795 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.121334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.182949 Printed all double excitations greater than 0.080807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3020 % Double Excitation Contribution : 10.6980 % ||T1||/||T2|| : 2.8892 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 | 28 | | 0.937599 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.089049 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.076675 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.070131 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.115023 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.106455 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.171932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.189000 Printed all double excitations greater than 0.065416 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= 0.549078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350619 9.540839 2 0.549547 14.953939 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= 0.549547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350618 9.540801 2 0.549546 14.953916 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.497367345209398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5266 % Double Excitation Contribution : 6.4734 % ||T1||/||T2|| : 3.8010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.942161 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.055245 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.080644 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.061483 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.071538 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.118948 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.058521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.193418 Printed all double excitations greater than 0.050886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1170 % Double Excitation Contribution : 15.8830 % ||T1||/||T2|| : 2.3013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.894793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.111184 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.147363 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.122544 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.229899 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.119803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.183431 Printed all double excitations greater than 0.079707 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351211 9.556950 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351210 9.556909 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.695703697909366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5943 % Double Excitation Contribution : 6.4057 % ||T1||/||T2|| : 3.8225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.942289 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.054646 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.080001 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.061356 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.071114 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.118200 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.057935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.193488 Printed all double excitations greater than 0.050619 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.690302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2591940885 7.0530299268 2 0.4991600861 13.5828368841 3 0.6497736414 17.6812402055 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.787719579280107 @@ 3 2 -112.547753581707980 @@ 3 3 -112.397140026374529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8984 % Double Excitation Contribution (+/-): 0.1777 % / 0.9239 % ||T1||/||T2|| : 9.4749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.974576 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.021630 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026640 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.044882 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.022788 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.034532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2564 % Double Excitation Contribution (+/-): 0.5147 % / 2.2289 % ||T1||/||T2|| : 5.9538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.964083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.066076 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.057825 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.057690 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.040051 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.045184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197237 Printed all double excitations greater than 0.033128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8681 % Double Excitation Contribution (+/-): 14.6841 % / 75.4478 % ||T1||/||T2|| : 0.3309 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 | 28 | | -0.203862 | | 1 3 | 5 1 | 32 | | 0.065425 | | 3 1 | 1 3 | 11 | | 0.062989 | | 3 1 | 1 4 | 16 | | -0.117729 | | 3 1 | 1 5 | 21 | | -0.135643 | | 3 1 | 2 5 | 22 | | -0.088565 | | 4 2 | 1 1 | 26 | | 0.065425 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.481215 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.364142 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.657310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.062827 Printed all double excitations greater than 0.189876 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= 0.649774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259340 7.057002 2 0.499164 13.582955 3 0.650510 17.701280 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= 0.650510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259338 7.056944 2 0.499168 13.583056 3 0.650498 17.700945 Converged root to diff. 0.000012 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.396415882984016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9004 % Double Excitation Contribution (+/-): 0.1773 % / 0.9223 % ||T1||/||T2|| : 9.4840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.974573 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.021595 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026627 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.044826 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.022746 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.034462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2779 % Double Excitation Contribution (+/-): 0.5099 % / 2.2122 % ||T1||/||T2|| : 5.9780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.964207 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.065681 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.057499 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.057428 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.039870 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.044850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197259 Printed all double excitations greater than 0.032997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0007 % Double Excitation Contribution (+/-): 14.6555 % / 75.3438 % ||T1||/||T2|| : 0.3333 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 | 28 | | -0.207374 | | 1 3 | 5 1 | 32 | | 0.065465 | | 3 1 | 1 4 | 16 | | -0.116865 | | 3 1 | 1 5 | 21 | | -0.135193 | | 3 1 | 2 5 | 22 | | -0.089602 | | 4 2 | 1 1 | 26 | | 0.065465 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.480936 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.363763 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.656748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.063248 Printed all double excitations greater than 0.189736 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= 0.499168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259841 7.070626 2 0.499200 13.583919 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.547713804821086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9087 % Double Excitation Contribution (+/-): 0.1762 % / 0.9151 % ||T1||/||T2|| : 9.5204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.974558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.021459 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026577 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.044537 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.022630 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.034216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3507 % Double Excitation Contribution (+/-): 0.4943 % / 2.1549 % ||T1||/||T2|| : 6.0619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.964634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.064370 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.056401 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.056431 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.039271 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.043756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197333 Printed all double excitations greater than 0.032553 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260524 7.089231 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260523 7.089193 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 -112.786390600272043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9205 % Double Excitation Contribution (+/-): 0.1745 % / 0.9050 % ||T1||/||T2|| : 9.5726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.974538 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.021253 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026517 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.044152 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.022459 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.033820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020780 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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= 0.792618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4345889489 11.8257668628 2 0.4383400233 11.9278387891 3 0.7101848524 19.3251128789 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.612324718836277 @@ 4 2 -112.608573644449976 @@ 4 3 -112.336728815363188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7510 % Double Excitation Contribution : 5.2490 % ||T1||/||T2|| : 4.2487 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 | 16 | | -0.676052 | | 3 2 | 1 1 | 11 | | 0.676052 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.082037 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.082037 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.082037 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.082037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194680 Printed all double excitations greater than 0.045821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6605 % Double Excitation Contribution : 8.3395 % ||T1||/||T2|| : 3.3153 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 | 16 | | 0.666005 | | 3 2 | 1 1 | 11 | | 0.666005 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.131527 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.098266 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.086704 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.086704 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.098266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.191479 Printed all double excitations greater than 0.057756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9292 % Double Excitation Contribution : 98.0708 % ||T1||/||T2|| : 0.1403 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 | 16 | | 0.072631 | | 3 2 | 1 1 | 11 | | 0.072631 | | 4 1 | 1 4 | 7 | | 0.034870 | | 4 1 | 1 5 | 9 | | -0.083978 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.313758 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.313758 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.832961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.027779 Printed all double excitations greater than 0.198061 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= 0.710185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434708 11.829003 2 0.438547 11.933472 3 0.712541 19.389223 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= 0.712541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434704 11.828911 2 0.438541 11.933318 3 0.712476 19.387449 Converged root to diff. 0.000065 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.334438014683457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7891 % Double Excitation Contribution : 5.2109 % ||T1||/||T2|| : 4.2650 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 | 16 | | -0.676183 | | 3 2 | 1 1 | 11 | | 0.676183 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.081578 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.081578 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.081578 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.081578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194719 Printed all double excitations greater than 0.045655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7287 % Double Excitation Contribution : 8.2713 % ||T1||/||T2|| : 3.3302 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 | 16 | | 0.666249 | | 3 2 | 1 1 | 11 | | 0.666249 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.130456 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.097819 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.086367 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.086367 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.097819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.191550 Printed all double excitations greater than 0.057520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9054 % Double Excitation Contribution : 98.0946 % ||T1||/||T2|| : 0.1394 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 | 16 | | 0.071582 | | 3 2 | 1 1 | 11 | | 0.071582 | | 4 1 | 1 4 | 7 | | 0.035005 | | 4 1 | 1 5 | 9 | | -0.084398 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.313737 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.313737 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.832761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.027607 Printed all double excitations greater than 0.198085 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= 0.438541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435068 11.838810 2 0.439143 11.949687 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= 0.439143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435068 11.838790 2 0.439142 11.949655 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.607771903655745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8970 % Double Excitation Contribution : 5.1030 % ||T1||/||T2|| : 4.3123 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 | 16 | | -0.676562 | | 3 2 | 1 1 | 11 | | 0.676562 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.080277 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.080277 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.080277 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.080277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.194830 Printed all double excitations greater than 0.045180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9205 % Double Excitation Contribution : 8.0795 % ||T1||/||T2|| : 3.3730 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 | 16 | | 0.666936 | | 3 2 | 1 1 | 11 | | 0.666936 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.127381 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.096584 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.085445 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.085445 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.096584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.191750 Printed all double excitations greater than 0.056849 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.435068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435073 11.838925 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.611841167524773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8970 % Double Excitation Contribution : 5.1030 % ||T1||/||T2|| : 4.3123 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 | 16 | | -0.676562 | | 3 2 | 1 1 | 11 | | 0.676562 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.080277 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.080277 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.080277 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.080277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.194830 Printed all double excitations greater than 0.045180 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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= 0.750034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4047401492 11.0135397057 2 0.4247297510 11.5574844407 3 0.6647392295 18.0884745743 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.642173518547381 @@ 4 2 -112.622183916739019 @@ 4 3 -112.382174438233832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7754 % Double Excitation Contribution (+/-): 0.1513 % / 1.0734 % ||T1||/||T2|| : 8.9810 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 | 16 | | 0.687998 | | 3 2 | 1 1 | 11 | | 0.687998 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.038335 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.029067 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.029067 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.038335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8180 % Double Excitation Contribution (+/-): 0.1797 % / 2.0023 % ||T1||/||T2|| : 6.6955 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 | 16 | | -0.686907 | | 3 2 | 1 1 | 11 | | 0.686907 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.070349 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.047237 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.031585 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.031585 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.047237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197806 Printed all double excitations greater than 0.029543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2614 % Double Excitation Contribution (+/-): 7.8733 % / 87.8654 % ||T1||/||T2|| : 0.2110 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 | 16 | | -0.141931 | | 3 2 | 1 1 | 11 | | 0.141931 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.316542 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.260106 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.316542 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.765851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.041286 Printed all double excitations greater than 0.195692 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= 0.664739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404790 11.014900 2 0.424927 11.562845 3 0.667215 18.155857 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= 0.667215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404792 11.014941 2 0.424926 11.562821 3 0.667146 18.153957 Converged root to diff. 0.000070 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.379767985796065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7839 % Double Excitation Contribution (+/-): 0.1509 % / 1.0653 % ||T1||/||T2|| : 9.0126 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 | 16 | | 0.688021 | | 3 2 | 1 1 | 11 | | 0.688021 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.038105 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.028855 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.028855 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.038105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8389 % Double Excitation Contribution (+/-): 0.1791 % / 1.9820 % ||T1||/||T2|| : 6.7286 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 | 16 | | -0.686976 | | 3 2 | 1 1 | 11 | | 0.686976 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.069689 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.046975 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.031403 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.031403 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.046975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197827 Printed all double excitations greater than 0.029401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1435 % Double Excitation Contribution (+/-): 7.8597 % / 87.9968 % ||T1||/||T2|| : 0.2079 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 | 16 | | -0.139977 | | 3 2 | 1 1 | 11 | | 0.139977 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.316292 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.259838 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.316292 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.766516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.040711 Printed all double excitations greater than 0.195813 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= 0.424926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404937 11.018898 2 0.425416 11.576171 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= 0.425416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404937 11.018904 2 0.425416 11.576170 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.621497245914085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8050 % Double Excitation Contribution (+/-): 0.1501 % / 1.0449 % ||T1||/||T2|| : 9.0930 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 | 16 | | 0.688084 | | 3 2 | 1 1 | 11 | | 0.688084 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.037507 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.028336 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.028336 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.037507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8897 % Double Excitation Contribution (+/-): 0.1775 % / 1.9328 % ||T1||/||T2|| : 6.8108 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 | 16 | | -0.687141 | | 3 2 | 1 1 | 11 | | 0.687141 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.068058 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.046332 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.031010 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.031010 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.046332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197878 Printed all double excitations greater than 0.029054 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.404937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404951 11.019277 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.641962687852924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8063 % Double Excitation Contribution (+/-): 0.1500 % / 1.0437 % ||T1||/||T2|| : 9.0980 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 | 16 | | 0.688089 | | 3 2 | 1 1 | 11 | | 0.688089 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.037475 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.028308 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.028308 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.037475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021851 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7422687780 Total MP2 energy: -113.0277476025 Total CC2 energy: -113.0328061532 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4554130 | 12.39242 | 99951.602 | 97.42 | | ^1A1 | 2 | 0.5755849 | 15.66246 | 126326.280 | 96.22 | | ^1A1 | 3 | 0.6279801 | 17.08821 | 137825.708 | 96.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3765797 | 10.24726 | 82649.697 | 99.30 | | ^3A1 | 2 | 0.4121713 | 11.21575 | 90461.148 | 99.21 | | ^3A1 | 3 | 0.5573951 | 15.16749 | 122334.091 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3574156 | 9.72577 | 78443.648 | 96.65 | | ^1B1 | 2 | 0.5592502 | 15.21797 | 122741.228 | 93.99 | | ^1B1 | 3 | 0.7271973 | 19.78805 | 159601.368 | 96.54 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2634858 | 7.16981 | 57828.453 | 99.38 | | ^3B1 | 2 | 0.4984313 | 13.56301 | 109393.027 | 98.38 | | ^3B1 | 3 | 0.6995116 | 19.03468 | 153525.047 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3574156 | 9.72577 | 78443.648 | 96.65 | | ^1B2 | 2 | 0.5592502 | 15.21797 | 122741.228 | 93.99 | | ^1B2 | 3 | 0.7271973 | 19.78805 | 159601.368 | 96.54 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2634858 | 7.16981 | 57828.453 | 99.38 | | ^3B2 | 2 | 0.4984313 | 13.56301 | 109393.027 | 98.38 | | ^3B2 | 3 | 0.6995116 | 19.03468 | 153525.047 | 99.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4435126 | 12.06859 | 97339.770 | 97.10 | | ^1A2 | 2 | 0.4554120 | 12.39239 | 99951.389 | 96.50 | | ^1A2 | 3 | 0.9247787 | 25.16451 | 202965.471 | 94.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4121696 | 11.21570 | 90460.761 | 99.21 | | ^3A2 | 2 | 0.4408309 | 11.99562 | 96751.189 | 99.00 | | ^3A2 | 3 | 0.9175299 | 24.96726 | 201374.537 | 98.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.5773931397 2 ^1A1 -112.4572212632 3 ^1A1 -112.4048260135 1 ^3A1 -112.6562264220 2 ^3A1 -112.6206348311 3 ^3A1 -112.4754110159 1 ^1B1 -112.6753905928 2 ^1B1 -112.4735559645 3 ^1B1 -112.3056088048 1 ^3B1 -112.7693203308 2 ^3B1 -112.5343748435 3 ^3B1 -112.3332945609 1 ^1B2 -112.6753905928 2 ^1B2 -112.4735559645 3 ^1B2 -112.3056088048 1 ^3B2 -112.7693203308 2 ^3B2 -112.5343748435 3 ^3B2 -112.3332945609 1 ^1A2 -112.5892935241 2 ^1A2 -112.5773941121 3 ^1A2 -112.1080274136 1 ^3A2 -112.6206365968 2 ^3A2 -112.5919752954 3 ^3A2 -112.1152762420 Total SCF energy: -112.7422687780 Total RSTAR energy: -113.0328061532 Total CCSD energy: -113.0367382549 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4399482 | 11.97160 | 96557.464 | 95.22 | | ^1A1 | 2 | 0.5767997 | 15.69552 | 126592.905 | 94.43 | | ^1A1 | 3 | 0.6313376 | 17.17957 | 138562.591 | 93.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3659969 | 9.95928 | 80327.032 | 99.16 | | ^3A1 | 2 | 0.4033167 | 10.97481 | 88517.781 | 98.97 | | ^3A1 | 3 | 0.5553872 | 15.11286 | 121893.409 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3543394 | 9.64206 | 77768.498 | 94.62 | | ^1B1 | 2 | 0.5551781 | 15.10716 | 121847.509 | 89.41 | | ^1B1 | 3 | 0.7197824 | 19.58627 | 157973.968 | 94.37 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2629210 | 7.15444 | 57704.485 | 99.09 | | ^3B1 | 2 | 0.4991638 | 13.58294 | 109553.794 | 98.20 | | ^3B1 | 3 | 0.6903017 | 18.78407 | 151503.720 | 97.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3543394 | 9.64206 | 77768.498 | 94.62 | | ^1B2 | 2 | 0.5551781 | 15.10716 | 121847.509 | 89.41 | | ^1B2 | 3 | 0.7197824 | 19.58627 | 157973.968 | 94.37 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2629210 | 7.15444 | 57704.485 | 99.09 | | ^3B2 | 2 | 0.4991638 | 13.58294 | 109553.794 | 98.20 | | ^3B2 | 3 | 0.6903017 | 18.78407 | 151503.720 | 97.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4350116 | 11.83727 | 95474.015 | 95.67 | | ^1A2 | 2 | 0.4399482 | 11.97160 | 96557.469 | 93.18 | | ^1A2 | 3 | 0.7926180 | 21.56823 | 173959.542 | 1.82 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4033132 | 10.97471 | 88517.017 | 98.97 | | ^3A2 | 2 | 0.4261396 | 11.59585 | 93526.827 | 98.27 | | ^3A2 | 3 | 0.7500337 | 20.40945 | 164613.362 | 2.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.5967900719 2 ^1A1 -112.4599385350 3 ^1A1 -112.4054006291 1 ^3A1 -112.6707413657 2 ^3A1 -112.6334215657 3 ^3A1 -112.4813510152 1 ^1B1 -112.6823989032 2 ^1B1 -112.4815601502 3 ^1B1 -112.3169558880 1 ^3B1 -112.7738172752 2 ^3B1 -112.5375744363 3 ^3B1 -112.3464365083 1 ^1B2 -112.6823989032 2 ^1B2 -112.4815601502 3 ^1B2 -112.3169558880 1 ^3B2 -112.7738172752 2 ^3B2 -112.5375744363 3 ^3B2 -112.3464365083 1 ^1A2 -112.6017266315 2 ^1A2 -112.5967900500 3 ^1A2 -112.2441202516 1 ^3A2 -112.6334250445 2 ^3A2 -112.6105986708 3 ^3A2 -112.2867045819 Total SCF energy: -112.7422687780 Total RSTAR energy: -113.0367382549 Total CC3 energy: -113.0469136678 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4391431 | 11.94969 | 96380.758 | 94.42 | | ^1A1 | 2 | 0.5713703 | 15.54778 | 125401.275 | 93.32 | | ^1A1 | 3 | 0.6247386 | 17.00000 | 137114.281 | 91.80 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3688170 | 10.03602 | 80945.970 | 99.03 | | ^3A1 | 2 | 0.4049481 | 11.01920 | 88875.835 | 98.81 | | ^3A1 | 3 | 0.5489817 | 14.93855 | 120487.546 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3512100 | 9.55691 | 77081.678 | 93.59 | | ^1B1 | 2 | 0.5495463 | 14.95392 | 120611.475 | 84.12 | | ^1B1 | 3 | 0.7177327 | 19.53050 | 157524.110 | 89.30 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2605231 | 7.08919 | 57178.204 | 98.92 | | ^3B1 | 2 | 0.4991999 | 13.58392 | 109561.705 | 97.35 | | ^3B1 | 3 | 0.6504978 | 17.70095 | 142767.760 | 10.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3512100 | 9.55691 | 77081.678 | 93.59 | | ^1B2 | 2 | 0.5495463 | 14.95392 | 120611.475 | 84.12 | | ^1B2 | 3 | 0.7177327 | 19.53050 | 157524.110 | 89.30 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2605231 | 7.08919 | 57178.204 | 98.92 | | ^3B2 | 2 | 0.4991999 | 13.58392 | 109561.705 | 97.35 | | ^3B2 | 3 | 0.6504978 | 17.70095 | 142767.760 | 10.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4350725 | 11.83892 | 95487.376 | 94.90 | | ^1A2 | 2 | 0.4391418 | 11.94966 | 96380.476 | 91.92 | | ^1A2 | 3 | 0.7124757 | 19.38745 | 156370.330 | 1.91 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4049510 | 11.01928 | 88876.466 | 98.81 | | ^3A2 | 2 | 0.4254164 | 11.57617 | 93368.112 | 97.89 | | ^3A2 | 3 | 0.6671457 | 18.15396 | 146421.551 | 4.14 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6077706168 2 ^1A1 -112.4755434142 3 ^1A1 -112.4221750293 1 ^3A1 -112.6780966899 2 ^3A1 -112.6419655639 3 ^3A1 -112.4979320089 1 ^1B1 -112.6957036979 2 ^1B1 -112.4973673452 3 ^1B1 -112.3291810075 1 ^3B1 -112.7863906003 2 ^3B1 -112.5477138048 3 ^3B1 -112.3964158830 1 ^1B2 -112.6957036979 2 ^1B2 -112.4973673452 3 ^1B2 -112.3291810075 1 ^3B2 -112.7863906003 2 ^3B2 -112.5477138048 3 ^3B2 -112.3964158830 1 ^1A2 -112.6118411675 2 ^1A2 -112.6077719037 3 ^1A2 -112.3344380147 1 ^3A2 -112.6419626879 2 ^3A2 -112.6214972459 3 ^3A2 -112.3797679858 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1377.278 181.684 Date and time (Linux) : Wed Oct 9 14:39:59 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 22 minutes 57 seconds Total wall time used in DALTON: 3 minutes 2 seconds Date and time (Linux) : Wed Oct 9 14:39:59 2019 Host name : nazare066.cluster