************************************************************************ *************** 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 14:36:51 2019 Host name : nazare064.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 1.600 ******************************************************************* *********** 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 0.68583884 Isotope 1 6 : 0.00000000 0.00000000 -0.91416116 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 -0.9141611611 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6858388389 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 : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.915031 0.000000 1.000000 0.000000 IC 4.915031 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 102823.16 MHz ( 3.429811 cm-1) @ Nuclear repulsion energy : 30.000000000000 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 0.00174375 0.00443216 0.01478409 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: 0.08 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 -20.694945 -11.381309 -1.685329 -0.783329 -0.390735 -0.069253 Huckel EWMO eigenvalues for symmetry : 2 -0.784347 -0.238753 Huckel EWMO eigenvalues for symmetry : 3 -0.784347 -0.238753 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:36:51 2019 Host name : nazare064.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 -111.819787017 3.30D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.991915 @ MULPOP C -0.09; O 0.09; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.352214777 8.87D-01 -5.32D-01 5 1 1 0 Virial theorem: -V/T = 1.963921 @ MULPOP C -0.06; O 0.06; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.381722989 2.02D-01 -2.95D-02 5 1 1 0 Virial theorem: -V/T = 1.974965 @ MULPOP C -0.22; O 0.22; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.384385430 7.63D-02 -2.66D-03 5 1 1 0 Virial theorem: -V/T = 1.973945 @ MULPOP C -0.18; O 0.18; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.384693045 1.15D-02 -3.08D-04 5 1 1 0 Virial theorem: -V/T = 1.974459 @ MULPOP C -0.21; O 0.21; ----------------------------------------------------------------------------- @ 6 -112.384703295 1.12D-03 -1.03D-05 5 1 1 0 Virial theorem: -V/T = 1.974396 @ MULPOP C -0.21; O 0.21; ----------------------------------------------------------------------------- @ 7 -112.384703415 1.35D-04 -1.20D-07 5 1 1 0 Virial theorem: -V/T = 1.974404 @ MULPOP C -0.22; O 0.22; ----------------------------------------------------------------------------- @ 8 -112.384703417 1.31D-05 -1.36D-09 5 1 1 0 Virial theorem: -V/T = 1.974403 @ MULPOP C -0.22; O 0.22; ----------------------------------------------------------------------------- @ 9 -112.384703417 1.83D-06 -1.22D-11 5 1 1 0 Virial theorem: -V/T = 1.974403 @ MULPOP C -0.22; O 0.22; ----------------------------------------------------------------------------- @ 10 -112.384703417 3.24D-07 -2.56D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.384703416706 3.24D-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 -20.65539090 -11.27225787 -1.71169577 -0.82103160 -0.50201721 0.39278728 0.65772856 1.00136154 1.34454107 1.53332846 1.96369918 2.79031183 3.03393465 3.27914145 4.43327227 6.36114434 2 B1 -0.79059945 0.27783696 0.69310822 1.18542364 1.88125303 3.74718322 3 B2 -0.79059945 0.27783696 0.69310822 1.18542364 1.88125303 3.74718322 4 A2 1.34454107 3.03393465 E(LUMO) : 0.27783696 au (symmetry 2) - E(HOMO) : -0.50201721 au (symmetry 1) ------------------------------------------ gap : 0.77985417 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.031 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.384703416706 @ Nuclear repulsion: 30.000000000000 @ Electronic energy: -142.384703416706 @ Final gradient norm: 0.000000324457 Date and time (Linux) : Wed Oct 9 14:36:51 2019 Host name : nazare064.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 -0.0011 1.0005 -0.0697 -0.0308 -0.0043 0.0111 -0.2561 2 C :s -0.0042 0.0129 0.4801 0.3427 0.6105 -0.0110 -1.2819 3 C :s 0.0030 -0.0007 -0.2070 -0.2052 0.2867 2.0831 2.6138 4 C :pz -0.0025 0.0102 0.4200 0.2877 -0.6466 0.1340 0.9441 5 C :pz 0.0016 -0.0034 -0.1777 -0.1552 0.1208 1.7119 -0.9704 6 C :dxx 0.0004 -0.0019 -0.0032 0.0016 0.0044 -0.0394 -0.1535 7 C :dyy 0.0004 -0.0019 -0.0032 0.0016 0.0044 -0.0394 -0.1535 8 C :dzz -0.0003 0.0009 0.0391 0.0193 -0.0252 -0.0018 -0.1802 9 O :s 1.0016 -0.0038 -0.0307 -0.0064 0.0069 0.0742 0.0650 10 O :s 0.0104 0.0045 0.8012 -0.4302 -0.1647 -0.1441 0.1758 11 O :s -0.0047 -0.0097 -0.2903 -0.2163 0.0158 -2.2859 -0.6589 12 O :pz -0.0053 -0.0067 -0.3660 -0.8690 0.1843 -0.0633 -0.2342 13 O :pz 0.0027 0.0058 0.1851 0.1488 -0.0590 0.3193 0.6669 14 O :dxx -0.0012 -0.0009 -0.0093 -0.0105 0.0084 0.0351 0.0141 15 O :dyy -0.0012 -0.0009 -0.0093 -0.0105 0.0084 0.0351 0.0141 16 O :dzz 0.0000 0.0016 0.0282 0.0213 -0.0145 -0.0010 -0.0381 Orbital 8 9 10 11 12 13 14 1 C :s 0.7602 -0.0000 0.2262 -0.5532 0.1080 0.0000 0.2328 2 C :s 2.8785 -0.0000 0.9473 -2.2205 -1.6274 -0.0000 0.1017 3 C :s -1.5766 0.0000 -1.7431 -0.7859 0.0007 -0.0000 0.3136 4 C :pz 0.2373 -0.0000 0.5009 -0.7131 0.7640 0.0000 -1.2702 5 C :pz 0.0276 -0.0000 -1.1830 -0.8552 0.0983 -0.0000 0.5940 6 C :dxx 0.0367 -0.4803 0.3496 -0.0234 0.8126 0.2087 0.3334 7 C :dyy 0.0367 0.4803 0.3496 -0.0234 0.8126 -0.2087 0.3334 8 C :dzz 0.1509 0.0000 -0.5501 0.0534 1.0503 0.0000 -0.6837 9 O :s -0.0332 -0.0000 -0.0198 -0.7502 -0.0992 -0.0000 1.0199 10 O :s -0.2554 -0.0000 -0.5188 -2.7784 -0.2892 -0.0000 3.7990 11 O :s -0.9895 0.0000 1.7620 6.4116 -1.5863 0.0000 -3.6381 12 O :pz -0.7118 -0.0000 0.1900 -0.6743 -0.0704 0.0000 -1.1146 13 O :pz 2.1119 -0.0000 0.2945 -0.6285 0.8589 -0.0000 1.4843 14 O :dxx -0.0313 -0.0565 -0.0506 -0.0583 -0.0412 -0.5206 0.2316 15 O :dyy -0.0313 0.0565 -0.0506 -0.0583 -0.0412 0.5206 0.2316 16 O :dzz 0.0134 -0.0000 0.0121 -0.2886 0.1563 -0.0000 -0.3108 Orbital 15 1 C :s 1.6673 2 C :s 5.7538 3 C :s -2.1427 4 C :pz 3.0466 5 C :pz -0.9557 6 C :dxx -0.2098 7 C :dyy -0.2098 8 C :dzz 0.3443 9 O :s -0.3456 10 O :s -1.5074 11 O :s -2.4865 12 O :pz 1.6274 13 O :pz 0.7004 14 O :dxx 0.3780 15 O :dyy 0.3780 16 O :dzz -0.6479 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px 0.5306 -0.4146 1.5587 -0.2271 0.2476 1.2553 2 C :px -0.1713 -0.9204 -1.4187 1.0603 0.1244 -0.2921 3 C :dxz 0.0654 -0.0079 -0.0142 0.5155 1.1511 0.9031 4 O :px 0.8092 0.4941 -0.0490 1.1078 -1.0507 -0.4550 5 O :px -0.1061 0.4656 -0.3570 -2.1494 0.2344 -0.5958 6 O :dxz -0.0468 -0.0048 -0.0790 0.0391 -0.0933 1.2923 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py 0.5306 -0.4146 1.5587 -0.2271 0.2476 1.2553 2 C :py -0.1713 -0.9204 -1.4187 1.0603 0.1244 -0.2921 3 C :dyz 0.0654 -0.0079 -0.0142 0.5155 1.1511 0.9031 4 O :py 0.8092 0.4941 -0.0490 1.1078 -1.0507 -0.4550 5 O :py -0.1061 0.4656 -0.3570 -2.1494 0.2344 -0.5958 6 O :dyz -0.0468 -0.0048 -0.0790 0.0391 -0.0933 1.2923 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9605 -0.4174 2 O :dxy -0.1131 1.0412 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 14:36:51 2019 Host name : nazare064.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 : -112.6379448846344786 Iter. 1: Coupled cluster CC2 energy : -112.6378944443051608 Iter. 2: Coupled cluster CC2 energy : -112.6394321947060604 Iter. 3: Coupled cluster CC2 energy : -112.6396498245905491 Iter. 4: Coupled cluster CC2 energy : -112.6396237367862057 Iter. 5: Coupled cluster CC2 energy : -112.6396232698646571 Iter. 6: Coupled cluster CC2 energy : -112.6396238228194022 Iter. 7: Coupled cluster CC2 energy : -112.6396237719084468 Iter. 8: Coupled cluster CC2 energy : -112.6396237639542619 CC2 energy converged to within 0.10D-07 is -112.639623763954 Final 2-norm of the CC vector function: 8.60916090D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.3847034167 Total MP2 energy: -112.6379448846 Total CC2 energy: -112.6396237640 +--------------------------------------------+ ! 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. 45 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5792999545 15.7635536344 2 0.6603395184 17.9687523448 3 0.7707446776 20.9730295496 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.060323809464009 @@ 1 2 -111.979284245532142 @@ 1 3 -111.868879086368722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0869 % Double Excitation Contribution : 2.9131 % ||T1||/||T2|| : 5.7730 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 | | 0.977400 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.091408 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.046509 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.057215 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.046509 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.057215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197065 Printed all double excitations greater than 0.034136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9219 % Double Excitation Contribution : 2.0781 % ||T1||/||T2|| : 6.8645 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 | | 0.683490 | | 3 3 | 1 1 | 61 | | -0.683490 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.042972 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.042972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197911 Printed all double excitations greater than 0.028831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0922 % Double Excitation Contribution : 2.9078 % ||T1||/||T2|| : 5.7785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.534104 | | 1 1 | 2 5 | 46 | | -0.357807 | | 2 2 | 1 1 | 56 | | 0.514009 | | 3 3 | 1 1 | 61 | | 0.514009 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.036434 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.036434 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.037153 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.060385 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.037153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197071 Printed all double excitations greater than 0.034104 -------------------------- 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. 45 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5496006866 14.9553954441 2 0.5847657010 15.9122841624 3 0.6201316824 16.8746414701 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.090023077393923 @@ 1 2 -112.054858062965351 @@ 1 3 -112.019492081571315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2500 % Double Excitation Contribution (+/-): 0.2019 % / 0.5482 % ||T1||/||T2|| : 11.5033 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 | | 0.978165 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.033101 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.020501 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.019996 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.027445 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.020501 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.019996 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.027445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4110 % Double Excitation Contribution (+/-): 0.2260 % / 0.3631 % ||T1||/||T2|| : 12.9910 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 | | 0.662986 | | 3 3 | 1 1 | 61 | | 0.662986 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.027145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3736 % Double Excitation Contribution (+/-): 0.1596 % / 0.4668 % ||T1||/||T2|| : 12.5956 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 | | -0.679391 | | 3 3 | 1 1 | 61 | | 0.679391 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.032872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015829 ******************************************************************************* -------------------------- 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 0.4457425652 12.1292722007 2 0.6642125365 18.0741425288 3 0.7717889991 21.0014469837 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.193881198741536 @@ 2 2 -111.975411227416828 @@ 2 3 -111.867834764848425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2373 % Double Excitation Contribution : 2.7627 % ||T1||/||T2|| : 5.9326 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 | | 0.967861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.036973 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.061471 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.037541 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.058532 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.038267 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.042308 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.036888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8299 % Double Excitation Contribution : 4.1701 % ||T1||/||T2|| : 4.7938 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 | | 0.952916 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.102181 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.084559 | | 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.043041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.195786 Printed all double excitations greater than 0.040841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0467 % Double Excitation Contribution : 1.9533 % ||T1||/||T2|| : 7.0848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.977061 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.085001 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.031644 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.033475 | | 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.028769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198037 Printed all double excitations greater than 0.027952 ******************************************************************************* -------------------------- 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 0.3447895989 9.3822022478 2 0.6174715683 16.8022560850 3 0.7308820157 19.8883113411 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.294834165035255 @@ 2 2 -112.022152195607546 @@ 2 3 -111.908741748264006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5203 % Double Excitation Contribution (+/-): 0.1133 % / 0.3664 % ||T1||/||T2|| : 14.4040 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 | | 0.969127 | | 2 1 | 2 5 | 22 | | -0.209054 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021324 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.014401 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.019791 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.016288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199520 Printed all double excitations greater than 0.013852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7827 % Double Excitation Contribution (+/-): 0.3690 % / 0.8483 % ||T1||/||T2|| : 9.0084 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 | | 0.961058 | | 2 1 | 2 4 | 17 | | -0.218792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.022394 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.034530 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.032754 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.041016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5777 % Double Excitation Contribution (+/-): 0.1079 % / 0.3144 % ||T1||/||T2|| : 15.3562 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 | | 0.208927 | | 2 1 | 2 5 | 22 | | 0.965121 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.015542 | | 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.013292 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.016969 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.022927 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.013280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199577 Printed all double excitations greater than 0.012997 ******************************************************************************* -------------------------- 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 0.4457425652 12.1292722007 2 0.6642125365 18.0741425288 3 0.7717889991 21.0014469837 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.193881198741536 @@ 3 2 -111.975411227416828 @@ 3 3 -111.867834764848411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2373 % Double Excitation Contribution : 2.7627 % ||T1||/||T2|| : 5.9326 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 | | 0.967861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.036973 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.061471 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.037541 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.042308 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.036888 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.058532 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.038267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8299 % Double Excitation Contribution : 4.1701 % ||T1||/||T2|| : 4.7938 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 | | 0.952916 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.084559 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.102181 | | 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.043041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.195786 Printed all double excitations greater than 0.040841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0467 % Double Excitation Contribution : 1.9533 % ||T1||/||T2|| : 7.0848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.977061 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.085001 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.031644 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.033475 | | 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.028769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198037 Printed all double excitations greater than 0.027952 ******************************************************************************* -------------------------- 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 0.3447895989 9.3822022478 2 0.6174715683 16.8022560850 3 0.7308820157 19.8883113411 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.294834165035240 @@ 3 2 -112.022152195607532 @@ 3 3 -111.908741748263992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5203 % Double Excitation Contribution (+/-): 0.1133 % / 0.3664 % ||T1||/||T2|| : 14.4040 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 | | 0.969127 | | 3 1 | 2 5 | 22 | | -0.209054 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021324 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.019791 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.016288 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.014401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199520 Printed all double excitations greater than 0.013852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7827 % Double Excitation Contribution (+/-): 0.3690 % / 0.8483 % ||T1||/||T2|| : 9.0084 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 | | 0.961058 | | 3 1 | 2 4 | 17 | | -0.218792 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.022394 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.041016 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.034530 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.032754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5777 % Double Excitation Contribution (+/-): 0.1079 % / 0.3144 % ||T1||/||T2|| : 15.3562 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 | | 0.208927 | | 3 1 | 2 5 | 22 | | 0.965121 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.015542 | | 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.013292 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.013280 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.016969 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.022927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199577 Printed all double excitations greater than 0.012997 ******************************************************************************* -------------------------- 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. 11 Start vector guessed from diagonal ... selected element no. 16 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 0.6518429018 17.7375476450 2 0.6603397926 17.9687598063 3 1.0258717892 27.9153914063 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.987780862169288 @@ 4 2 -111.979283971327703 @@ 4 3 -111.613751974744616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8129 % Double Excitation Contribution : 2.1871 % ||T1||/||T2|| : 6.6876 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 | | -0.679961 | | 3 2 | 1 1 | 11 | | 0.679966 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.038112 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.038112 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.038111 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.038112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.197801 Printed all double excitations greater than 0.029577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3645 % Double Excitation Contribution : 2.6355 % ||T1||/||T2|| : 6.0781 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 | | 0.681542 | | 3 2 | 1 1 | 11 | | 0.681540 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.042475 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.045107 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.040588 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.040588 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.045107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197347 Printed all double excitations greater than 0.032469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6517 % Double Excitation Contribution : 3.3483 % ||T1||/||T2|| : 5.3727 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 | | 0.683136 | | 3 2 | 2 1 | 12 | | 0.683091 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.049202 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.046620 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.046624 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.049206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196623 Printed all double excitations greater than 0.036597 ******************************************************************************* -------------------------- 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. 11 Start vector guessed from diagonal ... selected element no. 16 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 0.6201304103 16.8746068552 2 0.6498468224 17.6832315613 3 1.0082085209 27.4347494263 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.019493353644904 @@ 4 2 -111.989776941578754 @@ 4 3 -111.631415243042170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3736 % Double Excitation Contribution (+/-): 0.1596 % / 0.4668 % ||T1||/||T2|| : 12.5952 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 | | 0.679386 | | 3 2 | 1 1 | 11 | | 0.679395 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.017568 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.017567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1960 % Double Excitation Contribution (+/-): 0.1875 % / 0.6165 % ||T1||/||T2|| : 11.1078 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 | | -0.684516 | | 3 2 | 1 1 | 11 | | 0.684516 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.020781 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.021427 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.021427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0698 % Double Excitation Contribution (+/-): 0.2006 % / 0.7296 % ||T1||/||T2|| : 10.3202 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 | | 0.685694 | | 3 2 | 2 1 | 12 | | 0.685663 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.022932 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.021643 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.021640 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.022930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019289 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 : -112.6396237639542619 Iter. 1: Coupled cluster CCSD energy : -112.6461803182719166 Iter. 2: Coupled cluster CCSD energy : -112.6509851704921203 Iter. 3: Coupled cluster CCSD energy : -112.6509302603641629 Iter. 4: Coupled cluster CCSD energy : -112.6509596093584378 Iter. 5: Coupled cluster CCSD energy : -112.6509662407778194 Iter. 6: Coupled cluster CCSD energy : -112.6509652473285854 Iter. 7: Coupled cluster CCSD energy : -112.6509654499531194 Iter. 8: Coupled cluster CCSD energy : -112.6509654660724493 Iter. 9: Coupled cluster CCSD energy : -112.6509654524300146 Iter. 10: Coupled cluster CCSD energy : -112.6509654474428004 CCSD energy converged to within 0.10D-07 is -112.650965447443 Final 2-norm of the CC vector function: 1.28660863D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.3847034167 Total RSTAR energy: -112.6396237640 Total CCSD energy: -112.6509654474 +--------------------------------------------+ ! 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 0.5746582304 15.6372458980 2 0.6503912581 17.6980464102 3 0.7682333462 20.9046927452 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.076307216998487 @@ 1 2 -112.000574189371520 @@ 1 3 -111.882732101284020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1641 % Double Excitation Contribution : 4.8359 % ||T1||/||T2|| : 4.4361 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 | | 0.967743 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.116646 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.058817 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.072242 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.058817 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.072242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195104 Printed all double excitations greater than 0.043981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8453 % Double Excitation Contribution : 4.1547 % ||T1||/||T2|| : 4.8030 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 | | 0.674583 | | 3 3 | 1 1 | 61 | | -0.674583 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.053360 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.053360 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.065497 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.043395 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.065497 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.043395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.195801 Printed all double excitations greater than 0.040766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4835 % Double Excitation Contribution : 4.5165 % ||T1||/||T2|| : 4.5979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.513320 | | 1 1 | 2 5 | 46 | | -0.383816 | | 2 2 | 1 1 | 56 | | 0.505697 | | 3 3 | 1 1 | 61 | | 0.505697 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.054812 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.042820 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.062136 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.042820 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.062136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195431 Printed all double excitations greater than 0.042504 -------------------------- 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 0.5468190258 14.8797026056 2 0.5785689816 15.7436628513 3 0.6159547476 16.7609812931 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.104146421597463 @@ 1 2 -112.072396465807003 @@ 1 3 -112.035010699834928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8477 % Double Excitation Contribution (+/-): 0.1893 % / 0.9630 % ||T1||/||T2|| : 9.2619 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 | | 0.981183 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.043808 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027781 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.035766 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027781 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.035766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2351 % Double Excitation Contribution (+/-): 0.2471 % / 0.5178 % ||T1||/||T2|| : 11.3901 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 | | 0.664182 | | 3 3 | 1 1 | 61 | | 0.664182 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.028968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1916 % Double Excitation Contribution (+/-): 0.1443 % / 0.6641 % ||T1||/||T2|| : 11.0771 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 | | -0.677845 | | 3 3 | 1 1 | 61 | | 0.677845 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.037581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.199190 Printed all double excitations greater than 0.017982 ******************************************************************************* -------------------------- 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 0.4407471449 11.9933399001 2 0.6646480299 18.0859929057 3 0.7654566998 20.8291363542 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.210218302512985 @@ 2 2 -111.986317417555625 @@ 2 3 -111.885508747648387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2075 % Double Excitation Contribution : 4.7925 % ||T1||/||T2|| : 4.4571 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 | | 0.959104 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.044648 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.082892 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.049166 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.091899 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.049284 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.054096 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.045078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195149 Printed all double excitations greater than 0.043784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5847 % Double Excitation Contribution : 5.4153 % ||T1||/||T2|| : 4.1793 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 | | 0.945177 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.115555 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.083545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.194509 Printed all double excitations greater than 0.046542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5188 % Double Excitation Contribution : 4.4812 % ||T1||/||T2|| : 4.6169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.964309 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147987 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.053017 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.047999 | | 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.045061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195467 Printed all double excitations greater than 0.042338 ******************************************************************************* -------------------------- 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 0.3449385750 9.3862560941 2 0.6181395599 16.8204330588 3 0.7261901119 19.7606381453 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.306026872408808 @@ 2 2 -112.032825887580756 @@ 2 3 -111.924775335507576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2668 % Double Excitation Contribution (+/-): 0.1098 % / 0.6234 % ||T1||/||T2|| : 11.6354 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 | | 0.968292 | | 2 1 | 2 5 | 22 | | -0.206956 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029813 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.028915 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.021582 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.019739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6615 % Double Excitation Contribution (+/-): 0.3005 % / 1.0380 % ||T1||/||T2|| : 8.5855 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 | | 0.957278 | | 2 1 | 2 4 | 17 | | -0.229690 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.023388 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.033342 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.029241 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.043654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198657 Printed all double excitations greater than 0.023139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0825 % Double Excitation Contribution (+/-): 0.1454 % / 0.7721 % ||T1||/||T2|| : 10.3917 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 | | 0.204671 | | 2 1 | 2 5 | 22 | | 0.965411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.021017 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.026397 | | 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.020075 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.020505 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.043399 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.020355 | | 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.022818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019158 ******************************************************************************* -------------------------- 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 0.4407471449 11.9933399001 2 0.6646480299 18.0859929057 3 0.7654566998 20.8291363542 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.210218302512985 @@ 3 2 -111.986317417555625 @@ 3 3 -111.885508747648387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2075 % Double Excitation Contribution : 4.7925 % ||T1||/||T2|| : 4.4571 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 | | 0.959104 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.044648 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.082892 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.049166 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.054096 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.045078 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.091899 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.049284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195149 Printed all double excitations greater than 0.043784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5847 % Double Excitation Contribution : 5.4153 % ||T1||/||T2|| : 4.1793 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 | | 0.945177 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.083545 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.115555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.194509 Printed all double excitations greater than 0.046542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5188 % Double Excitation Contribution : 4.4812 % ||T1||/||T2|| : 4.6169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.964309 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147987 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.053017 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.047999 | | 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.045061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195467 Printed all double excitations greater than 0.042338 ******************************************************************************* -------------------------- 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 0.3449385750 9.3862560941 2 0.6181395599 16.8204330588 3 0.7261901119 19.7606381453 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.306026872408808 @@ 3 2 -112.032825887580756 @@ 3 3 -111.924775335507547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2668 % Double Excitation Contribution (+/-): 0.1098 % / 0.6234 % ||T1||/||T2|| : 11.6354 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 | | 0.968292 | | 3 1 | 2 5 | 22 | | -0.206956 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029813 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.028915 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021582 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.019739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6615 % Double Excitation Contribution (+/-): 0.3005 % / 1.0380 % ||T1||/||T2|| : 8.5855 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 | | 0.957278 | | 3 1 | 2 4 | 17 | | -0.229690 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.023388 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.043654 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.033342 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.029241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198657 Printed all double excitations greater than 0.023139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0825 % Double Excitation Contribution (+/-): 0.1454 % / 0.7721 % ||T1||/||T2|| : 10.3917 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 | | 0.204671 | | 3 1 | 2 5 | 22 | | 0.965411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.021017 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.026397 | | 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.020075 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.020355 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.020505 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.043399 | | 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.022818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019158 ******************************************************************************* -------------------------- 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 0.6481201955 17.6362476537 2 0.6503909419 17.6980378060 3 0.9973909967 27.1403896198 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.002845251952152 @@ 4 2 -112.000574505569517 @@ 4 3 -111.653574450704710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9146 % Double Excitation Contribution : 3.0854 % ||T1||/||T2|| : 5.6045 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 | | -0.675823 | | 3 2 | 1 1 | 11 | | 0.675823 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.045282 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.045282 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.045282 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.045282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196890 Printed all double excitations greater than 0.035130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3556 % Double Excitation Contribution : 5.6444 % ||T1||/||T2|| : 4.0886 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 | | 0.669321 | | 3 2 | 1 1 | 11 | | 0.669321 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.129974 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.056934 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.048954 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.048954 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.056934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194274 Printed all double excitations greater than 0.047516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9537 % Double Excitation Contribution : 95.0463 % ||T1||/||T2|| : 0.2283 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 | | 0.094573 | | 3 2 | 1 1 | 11 | | 0.094574 | | 4 1 | 1 5 | 9 | | 0.168358 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.205833 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.205832 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.837597 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.239448 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.239448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.044514 Printed all double excitations greater than 0.194983 ******************************************************************************* -------------------------- 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 0.6159548652 16.7609844933 2 0.6391501513 17.3921603343 3 0.9664188539 26.2975947406 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.035010582231109 @@ 4 2 -112.011815296165693 @@ 4 3 -111.684546593564221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1916 % Double Excitation Contribution (+/-): 0.1443 % / 0.6641 % ||T1||/||T2|| : 11.0772 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 | | 0.677844 | | 3 2 | 1 1 | 11 | | 0.677844 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.021623 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.021623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.199190 Printed all double excitations greater than 0.017982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3893 % Double Excitation Contribution (+/-): 0.1706 % / 1.4400 % ||T1||/||T2|| : 7.8158 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 | | -0.680343 | | 3 2 | 1 1 | 11 | | 0.680344 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.068787 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.027572 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.027572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6358 % Double Excitation Contribution (+/-): 5.7181 % / 88.6461 % ||T1||/||T2|| : 0.2444 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 | | -0.153135 | | 2 3 | 2 1 | 17 | | 0.062449 | | 3 2 | 1 1 | 11 | | 0.153135 | | 3 2 | 2 1 | 12 | | -0.062449 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.264283 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.207243 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.264283 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.771330 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.215212 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.215212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.047480 Printed all double excitations greater than 0.194282 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 : -112.6509654474428004 Iter. 1: Coupled cluster CC3 energy : -112.6567136861134628 Iter. 2: Coupled cluster CC3 energy : -112.6567430695078258 Iter. 3: Coupled cluster CC3 energy : -112.6569114666321951 Iter. 4: Coupled cluster CC3 energy : -112.6569298209849990 Iter. 5: Coupled cluster CC3 energy : -112.6569277091659558 Iter. 6: Coupled cluster CC3 energy : -112.6569279273189608 Iter. 7: Coupled cluster CC3 energy : -112.6569279048996748 Iter. 8: Coupled cluster CC3 energy : -112.6569279045897645 CC3 energy converged to within 0.10D-07 is -112.656927904590 Final 2-norm of the CC vector function: 4.25714860D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.3847034167 Total RSTAR energy: -112.6509654474 Total CC3 energy: -112.6569279046 +--------------------------------------------+ ! 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= 0.768233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5725343008 15.5794508311 2 0.6478863603 17.6298846748 3 0.7664922581 20.8573153283 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.084393603839374 @@ 1 2 -112.009041544278418 @@ 1 3 -111.890435646521411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4227 % Double Excitation Contribution : 5.5773 % ||T1||/||T2|| : 4.1146 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 | | 0.964143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.123476 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.065201 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.077718 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.065201 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.077718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194343 Printed all double excitations greater than 0.047232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8725 % Double Excitation Contribution : 5.1275 % ||T1||/||T2|| : 4.3015 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 | | 0.671199 | | 3 3 | 1 1 | 61 | | -0.671199 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.058388 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.058388 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.082122 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.050202 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.082122 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.050202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.194805 Printed all double excitations greater than 0.045288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2542 % Double Excitation Contribution : 5.7458 % ||T1||/||T2|| : 4.0502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.478962 | | 1 1 | 2 5 | 46 | | -0.380209 | | 2 2 | 1 1 | 56 | | 0.517671 | | 3 3 | 1 1 | 61 | | 0.517671 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.065389 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.059725 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.071877 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.059725 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.071877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194169 Printed all double excitations greater than 0.047941 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= 0.766492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572536 15.579503 2 0.647888 17.629925 3 0.766491 20.857280 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.890436939591211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4227 % Double Excitation Contribution : 5.5773 % ||T1||/||T2|| : 4.1146 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 | | 0.964143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.123476 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.065201 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.077718 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.065201 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.077718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194343 Printed all double excitations greater than 0.047232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8725 % Double Excitation Contribution : 5.1275 % ||T1||/||T2|| : 4.3015 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 | | 0.671199 | | 3 3 | 1 1 | 61 | | -0.671199 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.058388 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.058388 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.082122 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.050202 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.082122 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.050202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.194805 Printed all double excitations greater than 0.045288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2542 % Double Excitation Contribution : 5.7458 % ||T1||/||T2|| : 4.0502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.478962 | | 1 1 | 2 5 | 46 | | -0.380209 | | 2 2 | 1 1 | 56 | | 0.517671 | | 3 3 | 1 1 | 61 | | 0.517671 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.065389 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.059725 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.071877 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.059725 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.071877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194169 Printed all double excitations greater than 0.047941 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= 0.647888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572703 15.584035 2 0.648078 17.635109 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= 0.648078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572703 15.584030 2 0.648078 17.635105 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 -112.008849706188713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4495 % Double Excitation Contribution : 5.5505 % ||T1||/||T2|| : 4.1251 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 | | 0.964278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.123176 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.065006 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.077535 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.065006 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.077535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194370 Printed all double excitations greater than 0.047119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9207 % Double Excitation Contribution : 5.0793 % ||T1||/||T2|| : 4.3229 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 | | 0.671371 | | 3 3 | 1 1 | 61 | | -0.671371 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.058162 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.058162 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.081279 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.049900 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.081279 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.049900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.194855 Printed all double excitations greater than 0.045075 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.572703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572801 15.586710 Converged root to diff. -0.000098 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.084126828552257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4663 % Double Excitation Contribution : 5.5337 % ||T1||/||T2|| : 4.1317 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 | | 0.964358 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.123014 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.064874 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.077422 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.064874 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.077422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194388 Printed all double excitations greater than 0.047048 -------------------------- 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= 0.615955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5450046487 14.8303308921 2 0.5792889478 15.7632541266 3 0.6161832773 16.7671999037 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.111923255884236 @@ 1 2 -112.077638956810546 @@ 1 3 -112.040744627242290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6745 % Double Excitation Contribution (+/-): 0.2117 % / 1.1138 % ||T1||/||T2|| : 8.6280 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 | | 0.982837 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046006 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030907 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038393 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.030907 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038393 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.023913 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.023913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1517 % Double Excitation Contribution (+/-): 0.2909 % / 0.5575 % ||T1||/||T2|| : 10.8110 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 | | 0.666342 | | 3 3 | 1 1 | 61 | | 0.666342 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.032963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0878 % Double Excitation Contribution (+/-): 0.1604 % / 0.7518 % ||T1||/||T2|| : 10.4225 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 | | -0.677645 | | 3 3 | 1 1 | 61 | | 0.677645 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.042268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019102 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= 0.616183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545005 14.830328 2 0.579289 15.763257 3 0.616183 16.767202 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.040744549486533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6745 % Double Excitation Contribution (+/-): 0.2117 % / 1.1138 % ||T1||/||T2|| : 8.6280 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 | | 0.982837 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046006 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030907 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038393 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.030907 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038393 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.023913 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.023913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1517 % Double Excitation Contribution (+/-): 0.2909 % / 0.5575 % ||T1||/||T2|| : 10.8110 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 | | 0.666342 | | 3 3 | 1 1 | 61 | | 0.666342 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.032963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0878 % Double Excitation Contribution (+/-): 0.1604 % / 0.7518 % ||T1||/||T2|| : 10.4225 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 | | -0.677645 | | 3 3 | 1 1 | 61 | | 0.677645 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.042268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019102 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= 0.579289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545049 14.831549 2 0.579295 15.763417 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.077632979663122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6760 % Double Excitation Contribution (+/-): 0.2115 % / 1.1125 % ||T1||/||T2|| : 8.6330 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 | | 0.982816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.045979 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030886 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038370 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.030886 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038370 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.023892 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.023892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1525 % Double Excitation Contribution (+/-): 0.2904 % / 0.5571 % ||T1||/||T2|| : 10.8163 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 | | 0.666326 | | 3 3 | 1 1 | 61 | | 0.666326 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.032922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.199151 Printed all double excitations greater than 0.018412 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.545049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545066 14.831989 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.111862321549495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6760 % Double Excitation Contribution (+/-): 0.2115 % / 1.1125 % ||T1||/||T2|| : 8.6330 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 | | 0.982816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.045979 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030886 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038370 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.030886 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038370 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.023892 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.023892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023013 ******************************************************************************* -------------------------- 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= 0.765457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4387201708 11.9381831277 2 0.6647819919 18.0896381967 3 0.7627132441 20.7544831260 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.218207733810274 @@ 2 2 -111.992145912717987 @@ 2 3 -111.894214660534303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5243 % Double Excitation Contribution : 5.4757 % ||T1||/||T2|| : 4.1548 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 | | 0.956197 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051704 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.086694 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.050659 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.101700 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.053494 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.060350 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.049220 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.047092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0186 % Double Excitation Contribution : 6.9814 % ||T1||/||T2|| : 3.6502 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 | | 0.937117 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.137645 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.102324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.192892 Printed all double excitations greater than 0.052845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7753 % Double Excitation Contribution : 5.2247 % ||T1||/||T2|| : 4.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.961329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.162354 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.056760 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.049059 | | 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.050548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194705 Printed all double excitations greater than 0.045715 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= 0.762713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438724 11.938285 2 0.664780 18.089573 3 0.762717 20.754584 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.894210944134812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5243 % Double Excitation Contribution : 5.4757 % ||T1||/||T2|| : 4.1548 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 | | 0.956197 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051704 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.086694 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.050659 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.101700 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.053493 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.060350 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.049220 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.047092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0186 % Double Excitation Contribution : 6.9814 % ||T1||/||T2|| : 3.6502 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 | | 0.937116 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.137645 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.102324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.192892 Printed all double excitations greater than 0.052845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7753 % Double Excitation Contribution : 5.2247 % ||T1||/||T2|| : 4.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.961330 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.162353 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.056760 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.049059 | | 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.050548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194705 Printed all double excitations greater than 0.045715 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= 0.664780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438866 11.942158 2 0.664768 18.089250 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.992160175653140 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 : 94.5432 % Double Excitation Contribution : 5.4568 % ||T1||/||T2|| : 4.1624 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 | | 0.956278 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051425 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.086575 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.050625 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.101474 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.053396 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.060203 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.049113 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.046968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194467 Printed all double excitations greater than 0.046719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0767 % Double Excitation Contribution : 6.9233 % ||T1||/||T2|| : 3.6666 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 | | 0.937406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.136833 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.101586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.192953 Printed all double excitations greater than 0.052624 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439164 11.950258 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439164 11.950249 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.217764304458100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5834 % Double Excitation Contribution : 5.4166 % ||T1||/||T2|| : 4.1787 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 | | 0.956454 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050884 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.086364 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.050564 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.100955 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.053186 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.059886 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.048898 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.046661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194508 Printed all double excitations greater than 0.046547 ******************************************************************************* -------------------------- 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= 0.726190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3434801414 9.3465700952 2 0.6193402537 16.8531056013 3 0.7237482088 19.6941905801 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.313447763224175 @@ 2 2 -112.037587650847698 @@ 2 3 -111.933179695819945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1754 % Double Excitation Contribution (+/-): 0.1214 % / 0.7031 % ||T1||/||T2|| : 10.9671 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 | | 0.968168 | | 2 1 | 2 5 | 22 | | -0.205818 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.031152 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.032382 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.023565 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.022327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3072 % Double Excitation Contribution (+/-): 0.3841 % / 1.3087 % ||T1||/||T2|| : 7.6207 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 | | 0.954972 | | 2 1 | 2 4 | 17 | | -0.230107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.027559 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.039968 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.036179 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.052879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9479 % Double Excitation Contribution (+/-): 0.1699 % / 0.8822 % ||T1||/||T2|| : 9.6979 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 | | 0.205107 | | 2 1 | 2 5 | 22 | | 0.965007 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.022955 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.026990 | | 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.022272 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.022054 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.047352 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.021872 | | 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.025256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198945 Printed all double excitations greater than 0.020514 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= 0.723748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343482 9.346634 2 0.619333 16.852917 3 0.723750 19.694249 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.933177540720607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1754 % Double Excitation Contribution (+/-): 0.1214 % / 0.7031 % ||T1||/||T2|| : 10.9671 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 | | 0.968168 | | 2 1 | 2 5 | 22 | | -0.205818 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.031152 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.032382 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.023565 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.022327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3072 % Double Excitation Contribution (+/-): 0.3841 % / 1.3087 % ||T1||/||T2|| : 7.6207 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 | | 0.954972 | | 2 1 | 2 4 | 17 | | -0.230107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.027559 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.039968 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.036179 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.052879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9479 % Double Excitation Contribution (+/-): 0.1699 % / 0.8822 % ||T1||/||T2|| : 9.6979 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 | | 0.205105 | | 2 1 | 2 5 | 22 | | 0.965008 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.022955 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.026990 | | 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.022272 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.022053 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.047352 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.021872 | | 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.025256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198945 Printed all double excitations greater than 0.020514 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= 0.619333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343621 9.350396 2 0.619287 16.851663 Converged root to diff. 0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.037640665876978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1775 % Double Excitation Contribution (+/-): 0.1212 % / 0.7013 % ||T1||/||T2|| : 10.9809 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 | | 0.968177 | | 2 1 | 2 5 | 22 | | -0.205820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.031114 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.032322 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.023526 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.022283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3211 % Double Excitation Contribution (+/-): 0.3806 % / 1.2983 % ||T1||/||T2|| : 7.6526 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 | | 0.955064 | | 2 1 | 2 4 | 17 | | -0.230062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.027388 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.039694 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.035883 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.052523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025915 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343944 9.359186 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343944 9.359179 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.312984386365272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1836 % Double Excitation Contribution (+/-): 0.1205 % / 0.6959 % ||T1||/||T2|| : 11.0220 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 | | 0.968187 | | 2 1 | 2 5 | 22 | | -0.205889 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.031011 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.032109 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.023402 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.022105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018071 ******************************************************************************* -------------------------- 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= 0.765457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4387201708 11.9381831277 2 0.6647819919 18.0896381967 3 0.7627132441 20.7544831260 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.218207733810260 @@ 3 2 -111.992145912717987 @@ 3 3 -111.894214660534288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5243 % Double Excitation Contribution : 5.4757 % ||T1||/||T2|| : 4.1548 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 | | 0.956197 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051704 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.086694 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.050659 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.060350 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.049220 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.101700 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.053494 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.047092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0186 % Double Excitation Contribution : 6.9814 % ||T1||/||T2|| : 3.6502 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 | | 0.937117 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.102324 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.137645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.192892 Printed all double excitations greater than 0.052845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7753 % Double Excitation Contribution : 5.2247 % ||T1||/||T2|| : 4.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.961329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.162354 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.056760 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.049059 | | 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.050548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194705 Printed all double excitations greater than 0.045715 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= 0.762713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438724 11.938285 2 0.664780 18.089573 3 0.762717 20.754584 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.894210944134798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5243 % Double Excitation Contribution : 5.4757 % ||T1||/||T2|| : 4.1548 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 | | 0.956197 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051704 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.086694 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.050659 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.060350 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.049220 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.101700 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.053493 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.047092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0186 % Double Excitation Contribution : 6.9814 % ||T1||/||T2|| : 3.6502 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 | | 0.937116 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.102324 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.137645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.192892 Printed all double excitations greater than 0.052845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7753 % Double Excitation Contribution : 5.2247 % ||T1||/||T2|| : 4.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.961330 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.162353 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.056760 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.049059 | | 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.050548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194705 Printed all double excitations greater than 0.045715 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= 0.664780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438866 11.942158 2 0.664768 18.089250 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.992160175653140 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 : 94.5432 % Double Excitation Contribution : 5.4568 % ||T1||/||T2|| : 4.1624 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 | | 0.956278 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051425 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.086575 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.050625 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.060203 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.049113 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.101474 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.053396 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.046968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194467 Printed all double excitations greater than 0.046719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0767 % Double Excitation Contribution : 6.9233 % ||T1||/||T2|| : 3.6666 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 | | 0.937406 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.101586 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.136833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.192953 Printed all double excitations greater than 0.052624 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439164 11.950258 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439164 11.950249 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.217764304458100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5834 % Double Excitation Contribution : 5.4166 % ||T1||/||T2|| : 4.1787 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 | | 0.956454 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050884 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.086364 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.050564 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.059886 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.048898 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.100955 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.053186 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.046661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194508 Printed all double excitations greater than 0.046547 ******************************************************************************* -------------------------- 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= 0.726190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3434801414 9.3465700952 2 0.6193402537 16.8531056013 3 0.7237482088 19.6941905801 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.313447763224175 @@ 3 2 -112.037587650847684 @@ 3 3 -111.933179695819931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1754 % Double Excitation Contribution (+/-): 0.1214 % / 0.7031 % ||T1||/||T2|| : 10.9671 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 | | 0.968168 | | 3 1 | 2 5 | 22 | | -0.205818 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.031152 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.032382 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.023565 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.022327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3072 % Double Excitation Contribution (+/-): 0.3841 % / 1.3087 % ||T1||/||T2|| : 7.6207 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 | | 0.954972 | | 3 1 | 2 4 | 17 | | -0.230107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.027559 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.052879 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.039968 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.036179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9479 % Double Excitation Contribution (+/-): 0.1699 % / 0.8822 % ||T1||/||T2|| : 9.6979 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 | | 0.205107 | | 3 1 | 2 5 | 22 | | 0.965007 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.022955 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.026990 | | 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.022272 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021872 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.022054 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.047352 | | 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.025256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198945 Printed all double excitations greater than 0.020514 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= 0.723748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343482 9.346634 2 0.619333 16.852917 3 0.723750 19.694249 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.933177540720607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1754 % Double Excitation Contribution (+/-): 0.1214 % / 0.7031 % ||T1||/||T2|| : 10.9671 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 | | 0.968168 | | 3 1 | 2 5 | 22 | | -0.205818 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.031152 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.032382 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.023565 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.022327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3072 % Double Excitation Contribution (+/-): 0.3841 % / 1.3087 % ||T1||/||T2|| : 7.6207 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 | | 0.954972 | | 3 1 | 2 4 | 17 | | -0.230107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.027559 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.052879 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.039968 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.036179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9479 % Double Excitation Contribution (+/-): 0.1699 % / 0.8822 % ||T1||/||T2|| : 9.6979 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 | | 0.205105 | | 3 1 | 2 5 | 22 | | 0.965008 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.022955 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.026990 | | 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.022272 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021872 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.022053 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.047352 | | 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.025256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198945 Printed all double excitations greater than 0.020514 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= 0.619333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343621 9.350396 2 0.619287 16.851663 Converged root to diff. 0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.037640665876978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1775 % Double Excitation Contribution (+/-): 0.1212 % / 0.7013 % ||T1||/||T2|| : 10.9809 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 | | 0.968177 | | 3 1 | 2 5 | 22 | | -0.205820 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.031114 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.032322 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.023526 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.022283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3211 % Double Excitation Contribution (+/-): 0.3806 % / 1.2983 % ||T1||/||T2|| : 7.6526 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 | | 0.955064 | | 3 1 | 2 4 | 17 | | -0.230062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.027388 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.052523 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.039694 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.035883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025915 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343944 9.359186 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343944 9.359179 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.312984386365272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1836 % Double Excitation Contribution (+/-): 0.1205 % / 0.6959 % ||T1||/||T2|| : 11.0220 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 | | 0.968187 | | 3 1 | 2 5 | 22 | | -0.205889 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.031011 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.032109 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.023402 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.022105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018071 ******************************************************************************* -------------------------- 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= 0.997391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6472237494 17.6118541160 2 0.6474643889 17.6184022474 3 0.9167539613 24.9461442676 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.009704155143567 @@ 4 2 -112.009463515733785 @@ 4 3 -111.740173943266555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4337 % Double Excitation Contribution : 3.5663 % ||T1||/||T2|| : 5.2000 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 | | -0.674197 | | 3 2 | 1 1 | 11 | | 0.674197 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.051624 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.051624 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.051624 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.051624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.196401 Printed all double excitations greater than 0.037769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6577 % Double Excitation Contribution : 7.3423 % ||T1||/||T2|| : 3.5524 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 | | 0.663317 | | 3 2 | 1 1 | 11 | | 0.663317 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.166158 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.063050 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.063050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.192518 Printed all double excitations greater than 0.054193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6187 % Double Excitation Contribution : 95.3813 % ||T1||/||T2|| : 0.2201 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 | | 0.115522 | | 3 2 | 1 1 | 11 | | 0.115522 | | 4 1 | 1 5 | 9 | | 0.131349 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.230593 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.230593 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.841386 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.212510 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.212510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.042982 Printed all double excitations greater than 0.195327 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= 0.916754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647278 17.613318 2 0.647623 17.622716 3 0.918909 25.004788 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= 0.918909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647277 17.613290 2 0.647619 17.622616 3 0.918853 25.003272 Converged root to diff. 0.000056 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.738074521080975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4478 % Double Excitation Contribution : 3.5522 % ||T1||/||T2|| : 5.2107 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 | | -0.674252 | | 3 2 | 1 1 | 11 | | 0.674252 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.051430 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.051430 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.051430 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.051430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.196416 Printed all double excitations greater than 0.037695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7220 % Double Excitation Contribution : 7.2780 % ||T1||/||T2|| : 3.5693 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 | | 0.663544 | | 3 2 | 1 1 | 11 | | 0.663544 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.164804 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.062840 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.062840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.192584 Printed all double excitations greater than 0.053956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5761 % Double Excitation Contribution : 95.4239 % ||T1||/||T2|| : 0.2190 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 | | 0.114240 | | 3 2 | 1 1 | 11 | | 0.114240 | | 4 1 | 1 5 | 9 | | 0.132112 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.230808 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.230808 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.840942 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.213445 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.213445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.042784 Printed all double excitations greater than 0.195370 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= 0.647619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647448 17.617959 2 0.648078 17.635095 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= 0.648078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647448 17.617954 2 0.648077 17.635078 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 -112.008850704659324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4903 % Double Excitation Contribution : 3.5097 % ||T1||/||T2|| : 5.2433 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 | | -0.674406 | | 3 2 | 1 1 | 11 | | 0.674406 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.050849 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.050849 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.050849 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.050849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.196459 Printed all double excitations greater than 0.037469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9090 % Double Excitation Contribution : 7.0910 % ||T1||/||T2|| : 3.6197 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 | | 0.664219 | | 3 2 | 1 1 | 11 | | 0.664219 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.160822 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.062230 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.062230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.192779 Printed all double excitations greater than 0.053258 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.647448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647448 17.617961 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.009479736402739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4903 % Double Excitation Contribution : 3.5097 % ||T1||/||T2|| : 5.2433 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 | | -0.674406 | | 3 2 | 1 1 | 11 | | 0.674406 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.050849 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.050849 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.050849 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.050849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.196459 Printed all double excitations greater than 0.037469 ******************************************************************************* -------------------------- 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= 0.966419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6160684044 16.7640740510 2 0.6359699649 17.3056230601 3 0.8831012134 24.0304064135 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.040859500217280 @@ 4 2 -112.020957939719324 @@ 4 3 -111.773826691211397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0742 % Double Excitation Contribution (+/-): 0.1624 % / 0.7634 % ||T1||/||T2|| : 10.3449 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 | | 0.677604 | | 3 2 | 1 1 | 11 | | 0.677604 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.024627 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.024627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8370 % Double Excitation Contribution (+/-): 0.1968 % / 1.9662 % ||T1||/||T2|| : 6.7254 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 | | -0.678538 | | 3 2 | 1 1 | 11 | | 0.678538 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.090408 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.030978 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.030978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.197825 Printed all double excitations greater than 0.029415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5773 % Double Excitation Contribution (+/-): 6.3956 % / 84.0271 % ||T1||/||T2|| : 0.3254 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 | | -0.206692 | | 2 3 | 2 1 | 17 | | 0.065060 | | 3 2 | 1 1 | 11 | | 0.206692 | | 3 2 | 2 1 | 12 | | -0.065060 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.286784 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.221788 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.286784 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.741074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9256 Printed all single excitations greater than 0.061894 Printed all double excitations greater than 0.190182 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= 0.883101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.616095 16.764799 2 0.636144 17.310360 3 0.885305 24.090377 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= 0.885305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.616096 16.764824 2 0.636142 17.310311 3 0.885248 24.088837 Converged root to diff. 0.000057 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.771679413708057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0777 % Double Excitation Contribution (+/-): 0.1619 % / 0.7604 % ||T1||/||T2|| : 10.3648 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 | | 0.677621 | | 3 2 | 1 1 | 11 | | 0.677621 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.024529 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.024529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8589 % Double Excitation Contribution (+/-): 0.1960 % / 1.9451 % ||T1||/||T2|| : 6.7606 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 | | -0.678608 | | 3 2 | 1 1 | 11 | | 0.678608 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.089573 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.030851 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.030851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197847 Printed all double excitations greater than 0.029265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3576 % Double Excitation Contribution (+/-): 6.4103 % / 84.2320 % ||T1||/||T2|| : 0.3213 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 | | -0.204271 | | 2 3 | 2 1 | 17 | | 0.064373 | | 3 2 | 1 1 | 11 | | 0.204271 | | 3 2 | 2 1 | 12 | | -0.064373 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.287133 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.222008 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.287133 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.741460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9250 Printed all single excitations greater than 0.061181 Printed all double excitations greater than 0.190413 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= 0.636142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.616173 16.766923 2 0.636589 17.322475 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= 0.636589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.616173 16.766927 2 0.636589 17.322473 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 -112.020338714021605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0870 % Double Excitation Contribution (+/-): 0.1605 % / 0.7525 % ||T1||/||T2|| : 10.4178 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 | | 0.677655 | | 3 2 | 1 1 | 11 | | 0.677655 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.024278 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.024278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9158 % Double Excitation Contribution (+/-): 0.1940 % / 1.8902 % ||T1||/||T2|| : 6.8543 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 | | -0.678798 | | 3 2 | 1 1 | 11 | | 0.678798 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.087375 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.030531 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.030531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197905 Printed all double excitations greater than 0.028873 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.616173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.616183 16.767206 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.040744405108242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0877 % Double Excitation Contribution (+/-): 0.1604 % / 0.7519 % ||T1||/||T2|| : 10.4217 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 | | 0.677656 | | 3 2 | 1 1 | 11 | | 0.677656 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.024263 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.024263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019103 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.3847034167 Total MP2 energy: -112.6379448846 Total CC2 energy: -112.6396237640 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5793000 | 15.76355 | 127141.643 | 97.09 | | ^1A1 | 2 | 0.6603395 | 17.96875 | 144927.771 | 97.92 | | ^1A1 | 3 | 0.7707447 | 20.97303 | 169158.902 | 97.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5496007 | 14.95540 | 120623.407 | 99.25 | | ^3A1 | 2 | 0.5847657 | 15.91228 | 128341.235 | 99.41 | | ^3A1 | 3 | 0.6201317 | 16.87464 | 136103.171 | 99.37 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4457426 | 12.12927 | 97829.184 | 97.24 | | ^1B1 | 2 | 0.6642125 | 18.07414 | 145777.800 | 95.83 | | ^1B1 | 3 | 0.7717890 | 21.00145 | 169388.105 | 98.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3447896 | 9.38220 | 75672.569 | 99.52 | | ^3B1 | 2 | 0.6174716 | 16.80226 | 135519.344 | 98.78 | | ^3B1 | 3 | 0.7308820 | 19.88831 | 160410.059 | 99.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4457426 | 12.12927 | 97829.184 | 97.24 | | ^1B2 | 2 | 0.6642125 | 18.07414 | 145777.800 | 95.83 | | ^1B2 | 3 | 0.7717890 | 21.00145 | 169388.105 | 98.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3447896 | 9.38220 | 75672.569 | 99.52 | | ^3B2 | 2 | 0.6174716 | 16.80226 | 135519.344 | 98.78 | | ^3B2 | 3 | 0.7308820 | 19.88831 | 160410.059 | 99.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6518429 | 17.73755 | 143062.979 | 97.81 | | ^1A2 | 2 | 0.6603398 | 17.96876 | 144927.831 | 97.36 | | ^1A2 | 3 | 1.0258718 | 27.91539 | 225152.831 | 96.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6201304 | 16.87461 | 136102.892 | 99.37 | | ^3A2 | 2 | 0.6498468 | 17.68323 | 142624.890 | 99.20 | | ^3A2 | 3 | 1.0082085 | 27.43475 | 221276.191 | 99.07 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.0603238095 2 ^1A1 -111.9792842455 3 ^1A1 -111.8688790864 1 ^3A1 -112.0900230774 2 ^3A1 -112.0548580630 3 ^3A1 -112.0194920816 1 ^1B1 -112.1938811987 2 ^1B1 -111.9754112274 3 ^1B1 -111.8678347648 1 ^3B1 -112.2948341650 2 ^3B1 -112.0221521956 3 ^3B1 -111.9087417483 1 ^1B2 -112.1938811987 2 ^1B2 -111.9754112274 3 ^1B2 -111.8678347648 1 ^3B2 -112.2948341650 2 ^3B2 -112.0221521956 3 ^3B2 -111.9087417483 1 ^1A2 -111.9877808622 2 ^1A2 -111.9792839713 3 ^1A2 -111.6137519747 1 ^3A2 -112.0194933536 2 ^3A2 -111.9897769416 3 ^3A2 -111.6314152430 Total SCF energy: -112.3847034167 Total RSTAR energy: -112.6396237640 Total CCSD energy: -112.6509654474 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5746582 | 15.63725 | 126122.902 | 95.16 | | ^1A1 | 2 | 0.6503913 | 17.69805 | 142744.380 | 95.85 | | ^1A1 | 3 | 0.7682333 | 20.90469 | 168607.729 | 95.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5468190 | 14.87970 | 120012.903 | 98.85 | | ^3A1 | 2 | 0.5785690 | 15.74366 | 126981.213 | 99.24 | | ^3A1 | 3 | 0.6159547 | 16.76098 | 135186.440 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4407471 | 11.99334 | 96732.816 | 95.21 | | ^1B1 | 2 | 0.6646480 | 18.08599 | 145873.380 | 94.58 | | ^1B1 | 3 | 0.7654567 | 20.82914 | 167998.325 | 95.52 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3449386 | 9.38626 | 75705.266 | 99.27 | | ^3B1 | 2 | 0.6181396 | 16.82043 | 135665.951 | 98.66 | | ^3B1 | 3 | 0.7261901 | 19.76064 | 159380.306 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4407471 | 11.99334 | 96732.816 | 95.21 | | ^1B2 | 2 | 0.6646480 | 18.08599 | 145873.380 | 94.58 | | ^1B2 | 3 | 0.7654567 | 20.82914 | 167998.325 | 95.52 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3449386 | 9.38626 | 75705.266 | 99.27 | | ^3B2 | 2 | 0.6181396 | 16.82043 | 135665.951 | 98.66 | | ^3B2 | 3 | 0.7261901 | 19.76064 | 159380.306 | 99.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6481202 | 17.63625 | 142245.940 | 96.91 | | ^1A2 | 2 | 0.6503909 | 17.69804 | 142744.311 | 94.36 | | ^1A2 | 3 | 0.9973910 | 27.14039 | 218902.019 | 4.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6159549 | 16.76098 | 135186.466 | 99.19 | | ^3A2 | 2 | 0.6391502 | 17.39216 | 140277.243 | 98.39 | | ^3A2 | 3 | 0.9664189 | 26.29759 | 212104.420 | 5.64 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.0763072170 2 ^1A1 -112.0005741894 3 ^1A1 -111.8827321013 1 ^3A1 -112.1041464216 2 ^3A1 -112.0723964658 3 ^3A1 -112.0350106998 1 ^1B1 -112.2102183025 2 ^1B1 -111.9863174176 3 ^1B1 -111.8855087476 1 ^3B1 -112.3060268724 2 ^3B1 -112.0328258876 3 ^3B1 -111.9247753355 1 ^1B2 -112.2102183025 2 ^1B2 -111.9863174176 3 ^1B2 -111.8855087476 1 ^3B2 -112.3060268724 2 ^3B2 -112.0328258876 3 ^3B2 -111.9247753355 1 ^1A2 -112.0028452520 2 ^1A2 -112.0005745056 3 ^1A2 -111.6535744507 1 ^3A2 -112.0350105822 2 ^3A2 -112.0118152962 3 ^3A2 -111.6845465936 Total SCF energy: -112.3847034167 Total RSTAR energy: -112.6509654474 Total CC3 energy: -112.6569279046 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5728011 | 15.58671 | 125715.304 | 94.47 | | ^1A1 | 2 | 0.6480782 | 17.63510 | 142236.722 | 94.92 | | ^1A1 | 3 | 0.7664910 | 20.85728 | 168225.320 | 94.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5450656 | 14.83199 | 119628.067 | 98.68 | | ^3A1 | 2 | 0.5792949 | 15.76342 | 127140.539 | 99.15 | | ^3A1 | 3 | 0.6161834 | 16.76720 | 135236.613 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4391636 | 11.95025 | 96385.268 | 94.58 | | ^1B1 | 2 | 0.6647677 | 18.08925 | 145899.651 | 93.08 | | ^1B1 | 3 | 0.7627170 | 20.75458 | 167397.022 | 94.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3439435 | 9.35918 | 75486.876 | 99.18 | | ^3B1 | 2 | 0.6192872 | 16.85166 | 135917.837 | 98.32 | | ^3B1 | 3 | 0.7237504 | 19.69425 | 158844.843 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4391636 | 11.95025 | 96385.268 | 94.58 | | ^1B2 | 2 | 0.6647677 | 18.08925 | 145899.651 | 93.08 | | ^1B2 | 3 | 0.7627170 | 20.75458 | 167397.022 | 94.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3439435 | 9.35918 | 75486.876 | 99.18 | | ^3B2 | 2 | 0.6192872 | 16.85166 | 135917.837 | 98.32 | | ^3B2 | 3 | 0.7237504 | 19.69425 | 158844.843 | 98.95 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6474482 | 17.61796 | 142098.447 | 96.49 | | ^1A2 | 2 | 0.6480772 | 17.63508 | 142236.503 | 92.91 | | ^1A2 | 3 | 0.9188534 | 25.00327 | 201665.006 | 4.58 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6161835 | 16.76721 | 135236.645 | 99.09 | | ^3A2 | 2 | 0.6365892 | 17.32247 | 139715.177 | 97.92 | | ^3A2 | 3 | 0.8852485 | 24.08884 | 194289.584 | 9.36 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.0841268286 2 ^1A1 -112.0088497062 3 ^1A1 -111.8904369396 1 ^3A1 -112.1118623215 2 ^3A1 -112.0776329797 3 ^3A1 -112.0407445495 1 ^1B1 -112.2177643045 2 ^1B1 -111.9921601757 3 ^1B1 -111.8942109441 1 ^3B1 -112.3129843864 2 ^3B1 -112.0376406659 3 ^3B1 -111.9331775407 1 ^1B2 -112.2177643045 2 ^1B2 -111.9921601757 3 ^1B2 -111.8942109441 1 ^3B2 -112.3129843864 2 ^3B2 -112.0376406659 3 ^3B2 -111.9331775407 1 ^1A2 -112.0094797364 2 ^1A2 -112.0088507047 3 ^1A2 -111.7380745211 1 ^3A2 -112.0407444051 2 ^3A2 -112.0203387140 3 ^3A2 -111.7716794137 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1130.696 148.529 Date and time (Linux) : Wed Oct 9 14:39:19 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 minutes 51 seconds Total wall time used in DALTON: 2 minutes 29 seconds Date and time (Linux) : Wed Oct 9 14:39:19 2019 Host name : nazare064.cluster