************************************************************************ *************** 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 14:40:17 2019 Host name : nazare066.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.98589333 Isotope 1 6 : 0.00000000 0.00000000 -1.31410667 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3141066690 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9858933310 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.156451 0.000000 1.000000 0.000000 IC 10.156451 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 49759.41 MHz ( 1.659795 cm-1) @ Nuclear repulsion energy : 20.869565217391 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 0.00250663 0.00637123 0.02125213 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.05 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 -20.684579 -11.345678 -1.539720 -0.800524 -0.471556 -0.162842 Huckel EWMO eigenvalues for symmetry : 2 -0.700707 -0.322393 Huckel EWMO eigenvalues for symmetry : 3 -0.700707 -0.322393 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:40:17 2019 Host name : nazare066.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -112.501956216 1.92D+00 -1.13D+02 5 1 1 0 Virial theorem: -V/T = 2.007367 @ MULPOP C 0.33; O -0.33; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.713173356 4.17D-01 -2.11D-01 5 1 1 0 Virial theorem: -V/T = 2.005835 @ MULPOP C 0.05; O -0.05; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.722819570 2.43D-01 -9.65D-03 5 1 1 0 Virial theorem: -V/T = 2.003418 @ MULPOP C 0.24; O -0.24; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.725450258 6.17D-02 -2.63D-03 5 1 1 0 Virial theorem: -V/T = 2.006024 @ MULPOP C 0.17; O -0.17; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.725728840 9.64D-03 -2.79D-04 5 1 1 0 Virial theorem: -V/T = 2.005444 @ MULPOP C 0.18; O -0.18; ----------------------------------------------------------------------------- @ 6 -112.725741787 4.34D-03 -1.29D-05 5 1 1 0 Virial theorem: -V/T = 2.005419 @ MULPOP C 0.18; O -0.18; ----------------------------------------------------------------------------- @ 7 -112.725743380 6.29D-04 -1.59D-06 5 1 1 0 Virial theorem: -V/T = 2.005435 @ MULPOP C 0.18; O -0.18; ----------------------------------------------------------------------------- @ 8 -112.725743431 6.40D-05 -5.16D-08 5 1 1 0 Virial theorem: -V/T = 2.005437 @ MULPOP C 0.18; O -0.18; ----------------------------------------------------------------------------- @ 9 -112.725743432 5.19D-06 -5.23D-10 5 1 1 0 Virial theorem: -V/T = 2.005437 @ MULPOP C 0.18; O -0.18; ----------------------------------------------------------------------------- @ 10 -112.725743432 6.24D-07 -3.38D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.725743431678 6.24D-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 -20.67168737 -11.40295649 -1.46336109 -0.79483570 -0.55727941 0.37176028 0.63741857 0.87654049 1.06685139 1.34098121 1.82641658 2.11571241 2.64617974 2.92930435 3.74479350 5.96645010 2 B1 -0.59840231 0.11921253 0.66862866 1.23762775 1.49382063 3.34200954 3 B2 -0.59840231 0.11921253 0.66862866 1.23762775 1.49382063 3.34200954 4 A2 1.34098121 2.92930435 E(LUMO) : 0.11921253 au (symmetry 2) - E(HOMO) : -0.55727941 au (symmetry 1) ------------------------------------------ gap : 0.67649195 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.725743431678 @ Nuclear repulsion: 20.869565217391 @ Electronic energy: -133.595308649069 @ Final gradient norm: 0.000000623847 Date and time (Linux) : Wed Oct 9 14:40:17 2019 Host name : nazare066.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0001 1.0003 -0.0095 0.0139 -0.0055 -0.0817 -0.5596 2 C :s 0.0003 0.0038 0.4053 0.6903 0.5589 -0.1397 -2.4031 3 C :s 0.0010 0.0018 -0.1558 -0.1945 0.2222 1.6495 3.3237 4 C :pz -0.0001 0.0043 0.2835 0.1503 -0.6862 0.1528 0.6354 5 C :pz 0.0006 -0.0015 -0.1159 -0.1093 0.1556 1.6248 -0.6364 6 C :dxx 0.0000 -0.0013 -0.0107 -0.0035 0.0073 -0.0218 -0.1642 7 C :dyy 0.0000 -0.0013 -0.0107 -0.0035 0.0073 -0.0218 -0.1642 8 C :dzz -0.0003 -0.0000 0.0259 0.0119 -0.0244 0.0119 -0.1828 9 O :s 1.0005 -0.0001 -0.0062 -0.0023 -0.0015 0.0680 -0.0078 10 O :s 0.0037 0.0011 0.8345 -0.4682 -0.0204 -0.1799 -0.0911 11 O :s -0.0020 -0.0034 -0.1037 -0.1142 0.0452 -1.6923 -0.1059 12 O :pz -0.0022 -0.0005 -0.1976 -0.6606 0.4399 0.1727 -0.1317 13 O :pz 0.0018 0.0018 0.0608 0.0590 -0.0146 0.5859 0.0944 14 O :dxx -0.0007 0.0001 -0.0023 -0.0031 0.0022 0.0271 0.0005 15 O :dyy -0.0007 0.0001 -0.0023 -0.0031 0.0022 0.0271 0.0005 16 O :dzz -0.0004 0.0000 0.0119 0.0152 -0.0096 0.0015 0.0065 Orbital 8 9 10 11 12 13 14 1 C :s -0.3008 -0.2471 -0.0000 0.0854 0.0546 0.1352 0.0000 2 C :s -1.4846 -0.8301 -0.0000 0.3358 -0.5123 2.3459 0.0000 3 C :s 1.4003 -0.0600 0.0000 1.8852 -0.3096 -0.0936 -0.0000 4 C :pz -1.4584 -0.4593 -0.0000 0.6632 -0.3482 -0.6205 0.0000 5 C :pz 1.3593 -0.1145 0.0000 1.1140 -0.1249 0.0180 -0.0000 6 C :dxx -0.1179 0.0828 0.4940 -0.1543 0.5085 -0.6499 -0.0940 7 C :dyy -0.1179 0.0828 -0.4940 -0.1543 0.5085 -0.6499 0.0940 8 C :dzz 0.1227 -0.3050 0.0000 0.2881 -0.4534 -1.0920 -0.0000 9 O :s 0.0444 0.0465 -0.0000 0.7829 0.3058 0.1006 -0.0000 10 O :s 0.4197 0.3514 0.0000 3.0040 1.2886 0.4071 -0.0000 11 O :s -0.5136 0.4524 0.0000 -6.0710 -0.8695 0.2857 0.0000 12 O :pz -0.5508 0.9563 0.0000 0.2050 -1.1256 -0.5659 -0.0000 13 O :pz -0.1487 -1.9717 -0.0000 1.0723 0.9602 -0.1287 0.0000 14 O :dxx 0.0351 0.0277 0.0408 0.1195 0.0586 -0.0016 0.5012 15 O :dyy 0.0351 0.0277 -0.0408 0.1195 0.0586 -0.0016 -0.5012 16 O :dzz -0.0582 0.0350 0.0000 0.2263 0.0736 0.0989 -0.0000 Orbital 15 1 C :s 0.3676 2 C :s 1.5906 3 C :s -0.2009 4 C :pz 1.3922 5 C :pz -0.1717 6 C :dxx -0.0936 7 C :dyy -0.0936 8 C :dzz 0.3029 9 O :s 0.2820 10 O :s 1.0087 11 O :s -2.5599 12 O :pz 0.2480 13 O :pz 0.9563 14 O :dxx 0.3554 15 O :dyy 0.3554 16 O :dzz -0.6772 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px -0.4166 -0.6999 -1.5471 0.0665 -0.1333 0.3085 2 C :px 0.0483 -0.3822 1.7740 -0.5137 0.3196 0.0495 3 C :dxz -0.0595 0.0103 -0.0411 -0.1736 1.0381 0.5882 4 O :px -0.8004 0.4984 -0.0049 -1.3791 -0.3561 0.0302 5 O :px -0.0058 0.2243 -0.0621 1.9312 -0.1685 -0.4041 6 O :dxz 0.0280 0.0094 0.0415 0.0358 -0.1158 1.0914 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py -0.4166 -0.6999 -1.5471 0.0665 -0.1333 0.3085 2 C :py 0.0483 -0.3822 1.7740 -0.5137 0.3196 0.0495 3 C :dyz -0.0595 0.0103 -0.0411 -0.1736 1.0381 0.5882 4 O :py -0.8004 0.4984 -0.0049 -1.3791 -0.3561 0.0302 5 O :py -0.0058 0.2243 -0.0621 1.9312 -0.1685 -0.4041 6 O :dyz 0.0280 0.0094 0.0415 0.0358 -0.1158 1.0914 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9880 -0.1880 2 O :dxy -0.0817 1.0024 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 14:40:17 2019 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6717 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4030 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -113.0323502003238758 Iter. 1: Coupled cluster CC2 energy : -113.0311834775954054 Iter. 2: Coupled cluster CC2 energy : -113.0404331989546876 Iter. 3: Coupled cluster CC2 energy : -113.0441471158110573 Iter. 4: Coupled cluster CC2 energy : -113.0439768374020133 Iter. 5: Coupled cluster CC2 energy : -113.0439584875233976 Iter. 6: Coupled cluster CC2 energy : -113.0439672589804303 Iter. 7: Coupled cluster CC2 energy : -113.0439656968587059 Iter. 8: Coupled cluster CC2 energy : -113.0439651479290006 Iter. 9: Coupled cluster CC2 energy : -113.0439652052323538 Iter. 10: Coupled cluster CC2 energy : -113.0439652907830634 Iter. 11: Coupled cluster CC2 energy : -113.0439652975619964 CC2 energy converged to within 0.10D-07 is -113.043965297562 Final 2-norm of the CC vector function: 2.43262186D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7257434317 Total MP2 energy: -113.0323502003 Total CC2 energy: -113.0439652976 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3436024199 9.3498974630 2 0.4658100642 12.6753366269 3 0.6034607020 16.4210010182 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.700362877676611 @@ 1 2 -112.578155233321084 @@ 1 3 -112.440504595546315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4961 % Double Excitation Contribution : 3.5039 % ||T1||/||T2|| : 5.2478 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 | 34 | | -0.687120 | | 3 3 | 1 1 | 39 | | 0.687120 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.080901 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.080901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196465 Printed all double excitations greater than 0.037437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8177 % Double Excitation Contribution : 6.1823 % ||T1||/||T2|| : 3.8956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.274645 | | 2 2 | 1 1 | 34 | | 0.633778 | | 3 3 | 1 1 | 39 | | 0.633778 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.088935 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.146152 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.088935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.193719 Printed all double excitations greater than 0.049728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7425 % Double Excitation Contribution : 4.2575 % ||T1||/||T2|| : 4.7422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.935248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.073811 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.071624 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.071624 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.049924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.195696 Printed all double excitations greater than 0.041267 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2691703248 7.3244971252 2 0.3023326644 8.2268902898 3 0.5396468793 14.6845385697 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.774794972791554 @@ 1 2 -112.741632633178114 @@ 1 3 -112.504318418286843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0583 % Double Excitation Contribution (+/-): 0.5265 % / 0.4152 % ||T1||/||T2|| : 10.2561 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 | 34 | | 0.691734 | | 3 3 | 1 1 | 39 | | 0.691734 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.054108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9082 % Double Excitation Contribution (+/-): 0.2180 % / 0.8738 % ||T1||/||T2|| : 9.5179 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 | 34 | | 0.693503 | | 3 3 | 1 1 | 39 | | -0.693503 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.063476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8663 % Double Excitation Contribution (+/-): 0.3444 % / 0.7893 % ||T1||/||T2|| : 9.3384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.977299 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.023220 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.025266 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.032943 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.022150 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.025266 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.032943 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.022150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021295 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2975777590 8.0975027338 2 0.5010201322 13.6334513134 3 0.6517402111 17.7347532881 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.746387538513332 @@ 2 2 -112.542945165390933 @@ 2 3 -112.392225086506031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9327 % Double Excitation Contribution : 4.0673 % ||T1||/||T2|| : 4.8566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.948856 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.080923 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.041913 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.098267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195890 Printed all double excitations greater than 0.040335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0770 % Double Excitation Contribution : 7.9230 % ||T1||/||T2|| : 3.4090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.924961 | | 2 1 | 1 3 | 11 | | 0.203674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.077659 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.086279 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.140180 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.110178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.191913 Printed all double excitations greater than 0.056296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6766 % Double Excitation Contribution : 4.3234 % ||T1||/||T2|| : 4.7042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.965188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.112819 | | 2 1 1 1 | 4 3 2 3 | 9 25 | 681 | 0.043964 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.092705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195629 Printed all double excitations greater than 0.041586 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2189530986 5.9580168889 2 0.4267830570 11.6133577391 3 0.6179396352 16.8149928318 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.825012199002785 @@ 2 2 -112.617182240534092 @@ 2 3 -112.426025662368488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2193 % Double Excitation Contribution (+/-): 0.2216 % / 0.5591 % ||T1||/||T2|| : 11.2732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.979658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.022517 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.029930 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.022559 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.019653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199218 Printed all double excitations greater than 0.017672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9580 % Double Excitation Contribution (+/-): 0.5842 % / 1.4577 % ||T1||/||T2|| : 6.9262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.972971 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.041438 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.046706 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.044818 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.033643 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.033038 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.045366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197948 Printed all double excitations greater than 0.028579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7742 % Double Excitation Contribution (+/-): 0.3249 % / 0.9009 % ||T1||/||T2|| : 8.9765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.973211 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.049304 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.038126 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.044527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022143 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2975777590 8.0975027338 2 0.5010201322 13.6334513134 3 0.6517402111 17.7347532881 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.746387538513332 @@ 3 2 -112.542945165390933 @@ 3 3 -112.392225086506031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9327 % Double Excitation Contribution : 4.0673 % ||T1||/||T2|| : 4.8566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.948856 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.098267 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.041913 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.080923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195890 Printed all double excitations greater than 0.040335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0770 % Double Excitation Contribution : 7.9230 % ||T1||/||T2|| : 3.4090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.924961 | | 3 1 | 1 3 | 11 | | 0.203674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.086279 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.110178 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.077659 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.140180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.191913 Printed all double excitations greater than 0.056296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6766 % Double Excitation Contribution : 4.3234 % ||T1||/||T2|| : 4.7042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.965188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.092705 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.112819 | | 4 1 2 1 | 1 6 1 3 | 16 28 | 772 | 0.043964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195629 Printed all double excitations greater than 0.041586 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2189530986 5.9580168889 2 0.4267830570 11.6133577391 3 0.6179396352 16.8149928318 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.825012199002785 @@ 3 2 -112.617182240534106 @@ 3 3 -112.426025662368488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2193 % Double Excitation Contribution (+/-): 0.2216 % / 0.5591 % ||T1||/||T2|| : 11.2732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.979658 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.022559 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.019653 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.029930 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.022517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199218 Printed all double excitations greater than 0.017672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9580 % Double Excitation Contribution (+/-): 0.5842 % / 1.4577 % ||T1||/||T2|| : 6.9262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.972971 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.044818 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.045366 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.046706 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.033643 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.033038 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.041438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197948 Printed all double excitations greater than 0.028579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7742 % Double Excitation Contribution (+/-): 0.3249 % / 0.9009 % ||T1||/||T2|| : 8.9765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.973211 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.044527 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.049304 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.038126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022143 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3312500173 9.0137714915 2 0.3436020723 9.3498880058 3 0.8651700175 23.5424737537 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.712715280219939 @@ 4 2 -112.700363225220570 @@ 4 3 -112.178795280039907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8974 % Double Excitation Contribution : 4.1026 % ||T1||/||T2|| : 4.8348 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 | 12 | | 0.684280 | | 3 2 | 1 1 | 7 | | -0.684275 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.072030 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.072029 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.072030 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.072030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195854 Printed all double excitations greater than 0.040510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0579 % Double Excitation Contribution : 4.9421 % ||T1||/||T2|| : 4.3857 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 | 12 | | 0.681973 | | 3 2 | 1 1 | 7 | | 0.681989 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.083530 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.077065 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.077064 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.083529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.044462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1761 % Double Excitation Contribution : 7.8239 % ||T1||/||T2|| : 3.4324 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 | 13 | | 0.670898 | | 3 2 | 2 1 | 8 | | 0.670914 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.106654 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.107574 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.106654 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.107574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.192017 Printed all double excitations greater than 0.055943 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3023285890 8.2267793933 2 0.3282319136 8.9316447100 3 0.8629663775 23.4825096582 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.741636708547219 @@ 4 2 -112.715733383996920 @@ 4 3 -112.180998920069584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9081 % Double Excitation Contribution (+/-): 0.2180 % / 0.8739 % ||T1||/||T2|| : 9.5174 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 | 12 | | 0.693511 | | 3 2 | 1 1 | 7 | | 0.693495 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.033359 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.030118 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.030108 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.033360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6319 % Double Excitation Contribution (+/-): 0.2450 % / 1.1231 % ||T1||/||T2|| : 8.4909 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 | 12 | | 0.693984 | | 3 2 | 1 1 | 7 | | -0.693945 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.039679 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.033123 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.033127 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.039677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6868 % Double Excitation Contribution (+/-): 0.5319 % / 1.7814 % ||T1||/||T2|| : 6.4984 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 | 13 | | 0.690294 | | 3 2 | 2 1 | 8 | | 0.690128 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.051407 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.034840 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.051898 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.034849 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.051419 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.051910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030419 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -113.0439652975619964 Iter. 1: Coupled cluster CCSD energy : -113.0230593084592385 Iter. 2: Coupled cluster CCSD energy : -113.0325559227589736 Iter. 3: Coupled cluster CCSD energy : -113.0355652520862861 Iter. 4: Coupled cluster CCSD energy : -113.0358088861354133 Iter. 5: Coupled cluster CCSD energy : -113.0358398107142932 Iter. 6: Coupled cluster CCSD energy : -113.0358142627754603 Iter. 7: Coupled cluster CCSD energy : -113.0358069098990370 Iter. 8: Coupled cluster CCSD energy : -113.0358053632652684 Iter. 9: Coupled cluster CCSD energy : -113.0358047492028675 Iter. 10: Coupled cluster CCSD energy : -113.0358047587781272 CCSD energy converged to within 0.10D-07 is -113.035804758778 Final 2-norm of the CC vector function: 1.65833262D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7257434317 Total RSTAR energy: -113.0439652976 Total CCSD energy: -113.0358047588 +--------------------------------------------+ ! 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: 1937 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 0.3204856336 8.7208577098 2 0.4825343310 13.1304270761 3 0.6061822936 16.4950592918 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.715319125173963 @@ 1 2 -112.553270427748316 @@ 1 3 -112.429622465200083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0996 % Double Excitation Contribution : 5.9004 % ||T1||/||T2|| : 3.9935 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 | 34 | | -0.677727 | | 3 3 | 1 1 | 39 | | 0.677727 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.111880 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.111880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194010 Printed all double excitations greater than 0.048581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0894 % Double Excitation Contribution : 6.9106 % ||T1||/||T2|| : 3.6702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.314194 | | 2 2 | 1 1 | 34 | | 0.619107 | | 3 3 | 1 1 | 39 | | 0.619107 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.104689 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.106367 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.104689 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.068798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.192966 Printed all double excitations greater than 0.052576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0741 % Double Excitation Contribution : 7.9259 % ||T1||/||T2|| : 3.4084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.900918 | | 2 2 | 1 1 | 34 | | -0.211942 | | 3 3 | 1 1 | 39 | | -0.211942 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.096733 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.064862 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.064573 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.064862 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.064573 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.061282 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.061282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.191910 Printed all double excitations greater than 0.056306 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.2521463588 6.8612514467 2 0.2870000294 7.8096680693 3 0.5388806118 14.6636873717 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.783658399969553 @@ 1 2 -112.748804729340179 @@ 1 3 -112.496924146950860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9701 % Double Excitation Contribution (+/-): 0.5158 % / 0.5142 % ||T1||/||T2|| : 9.8028 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 | 34 | | 0.691069 | | 3 3 | 1 1 | 39 | | 0.691069 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.054206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6730 % Double Excitation Contribution (+/-): 0.1573 % / 1.1697 % ||T1||/||T2|| : 8.6231 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 | 34 | | 0.692267 | | 3 3 | 1 1 | 39 | | -0.692267 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.075200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2270 % Double Excitation Contribution (+/-): 0.2281 % / 1.5448 % ||T1||/||T2|| : 7.4433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.972133 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.030659 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.033176 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.034959 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.033176 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.034959 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.027203 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.033003 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.027203 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.033003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026631 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.2952162575 8.0332430090 2 0.4871663509 13.2564707475 3 0.6379479636 17.3594471432 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.740588501234797 @@ 2 2 -112.548638407915490 @@ 2 3 -112.397856795189753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6677 % Double Excitation Contribution : 5.3323 % ||T1||/||T2|| : 4.2135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.945790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.072849 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.110018 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.056807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.194595 Printed all double excitations greater than 0.046184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7738 % Double Excitation Contribution : 20.2262 % ||T1||/||T2|| : 1.9860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.870086 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.323177 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.156567 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.175146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.178632 Printed all double excitations greater than 0.089947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1705 % Double Excitation Contribution : 12.8295 % ||T1||/||T2|| : 2.6066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.919704 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.126694 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.079857 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.081513 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.209828 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.126539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.186730 Printed all double excitations greater than 0.071637 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.2157422319 5.8706447622 2 0.4252774925 11.5723892432 3 0.5674345427 15.4406793560 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.820062526889572 @@ 2 2 -112.610527266318400 @@ 2 3 -112.468370216056599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9355 % Double Excitation Contribution (+/-): 0.1794 % / 0.8851 % ||T1||/||T2|| : 9.6405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.977056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.033319 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.030230 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.032551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4340 % Double Excitation Contribution (+/-): 0.3685 % / 2.1975 % ||T1||/||T2|| : 6.1621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.968821 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.035290 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.047713 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.034359 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.077362 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.058996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197417 Printed all double excitations greater than 0.032037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7162 % Double Excitation Contribution (+/-): 12.9404 % / 70.3433 % ||T1||/||T2|| : 0.4480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.326735 | | 1 2 | 3 1 | 18 | | -0.085729 | | 2 1 | 1 2 | 6 | | 0.157950 | | 2 1 | 1 3 | 11 | | 0.104485 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.471404 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.336128 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.624223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.081771 Printed all double excitations greater than 0.182520 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.2952162575 8.0332430090 2 0.4871663509 13.2564707475 3 0.6379479636 17.3594471432 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.740588501234797 @@ 3 2 -112.548638407915490 @@ 3 3 -112.397856795189767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6677 % Double Excitation Contribution : 5.3323 % ||T1||/||T2|| : 4.2135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.945790 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.110018 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.072849 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.056807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.194595 Printed all double excitations greater than 0.046184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7738 % Double Excitation Contribution : 20.2262 % ||T1||/||T2|| : 1.9860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.870086 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.156567 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.323177 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.175146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.178632 Printed all double excitations greater than 0.089947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1705 % Double Excitation Contribution : 12.8295 % ||T1||/||T2|| : 2.6066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.919704 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.079857 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.126694 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.081513 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.126539 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.209828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.186730 Printed all double excitations greater than 0.071637 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.2157422319 5.8706447622 2 0.4252774925 11.5723892432 3 0.5674345427 15.4406793560 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.820062526889572 @@ 3 2 -112.610527266318400 @@ 3 3 -112.468370216056599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9355 % Double Excitation Contribution (+/-): 0.1794 % / 0.8851 % ||T1||/||T2|| : 9.6405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.977056 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.030230 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.033319 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.032551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4340 % Double Excitation Contribution (+/-): 0.3685 % / 2.1975 % ||T1||/||T2|| : 6.1621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.968821 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.047713 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.077362 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.035290 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.034359 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.058996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197417 Printed all double excitations greater than 0.032037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7162 % Double Excitation Contribution (+/-): 12.9404 % / 70.3433 % ||T1||/||T2|| : 0.4480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.326735 | | 1 3 | 3 1 | 20 | | -0.085729 | | 3 1 | 1 2 | 6 | | 0.157950 | | 3 1 | 1 3 | 11 | | 0.104485 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.471404 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.336128 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.624223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.081771 Printed all double excitations greater than 0.182520 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 0.3158648594 8.5951200479 2 0.3204857647 8.7208612773 3 0.6714696450 18.2716184953 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.719939899365940 @@ 4 2 -112.715318994070614 @@ 4 3 -112.364335113781564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0939 % Double Excitation Contribution : 5.9061 % ||T1||/||T2|| : 3.9915 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 | 12 | | 0.677248 | | 3 2 | 1 1 | 7 | | -0.677248 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.093418 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.093418 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.093418 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.093418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194004 Printed all double excitations greater than 0.048605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3959 % Double Excitation Contribution : 8.6041 % ||T1||/||T2|| : 3.2592 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 | 12 | | 0.667920 | | 3 2 | 1 1 | 7 | | 0.667920 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.077076 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.115695 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.104834 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.104834 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.115695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.191202 Printed all double excitations greater than 0.058666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1665 % Double Excitation Contribution : 98.8335 % ||T1||/||T2|| : 0.1086 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 | 12 | | 0.039222 | | 3 2 | 1 1 | 7 | | 0.039222 | | 4 1 | 1 2 | 3 | | 0.028214 | | 4 1 | 1 3 | 5 | | -0.087547 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.908121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9145 Printed all single excitations greater than 0.021601 Printed all double excitations greater than 0.198830 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 0.2869944118 7.8095152062 2 0.3072552256 8.3608399943 3 0.6253445400 17.0164905414 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.748810346957114 @@ 4 2 -112.728549533179574 @@ 4 3 -112.410460218781964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6728 % Double Excitation Contribution (+/-): 0.1574 % / 1.1697 % ||T1||/||T2|| : 8.6225 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 | 12 | | 0.692267 | | 3 2 | 1 1 | 7 | | 0.692267 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.042422 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.032779 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.032779 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.042422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9495 % Double Excitation Contribution (+/-): 0.1710 % / 1.8795 % ||T1||/||T2|| : 6.9114 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 | 12 | | 0.691024 | | 3 2 | 1 1 | 7 | | -0.691024 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.040159 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.053883 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.038234 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.038234 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.053883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4262 % Double Excitation Contribution (+/-): 7.1300 % / 91.4438 % ||T1||/||T2|| : 0.1203 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 | 12 | | 0.082968 | | 3 2 | 1 1 | 7 | | -0.082968 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.249431 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.866084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9089 Printed all single excitations greater than 0.023885 Printed all double excitations greater than 0.198569 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -113.0358047587781272 Iter. 1: Coupled cluster CC3 energy : -113.0530292584040950 Iter. 2: Coupled cluster CC3 energy : -113.0510808701806553 Iter. 3: Coupled cluster CC3 energy : -113.0517203729393430 Iter. 4: Coupled cluster CC3 energy : -113.0518976277833048 Iter. 5: Coupled cluster CC3 energy : -113.0518957039604970 Iter. 6: Coupled cluster CC3 energy : -113.0519048673729117 Iter. 7: Coupled cluster CC3 energy : -113.0519054753844443 Iter. 8: Coupled cluster CC3 energy : -113.0519055716775938 Iter. 9: Coupled cluster CC3 energy : -113.0519055717320640 CC3 energy converged to within 0.10D-07 is -113.051905571732 Final 2-norm of the CC vector function: 8.55213539D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7257434317 Total RSTAR energy: -113.0358047588 Total CC3 energy: -113.0519055717 +--------------------------------------------+ ! 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: 1937 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= 0.606182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3218749231 8.7586622013 2 0.4770199495 12.9803731217 3 0.5939320735 16.1617138453 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.730030648584588 @@ 1 2 -112.574885622230113 @@ 1 3 -112.457973498279344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7545 % Double Excitation Contribution : 7.2455 % ||T1||/||T2|| : 3.5779 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 | 34 | | -0.673139 | | 3 3 | 1 1 | 39 | | 0.673139 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.127299 | | 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.053920 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.127299 | | 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.053920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192618 Printed all double excitations greater than 0.053835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6879 % Double Excitation Contribution : 10.3121 % ||T1||/||T2|| : 2.9491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.320443 | | 2 2 | 1 1 | 34 | | 0.604339 | | 3 3 | 1 1 | 39 | | 0.604339 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.132747 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.142843 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.132747 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.096314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.189407 Printed all double excitations greater than 0.064225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9666 % Double Excitation Contribution : 13.0334 % ||T1||/||T2|| : 2.5831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.888014 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.100981 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.074476 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.074098 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.074476 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.074098 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.137905 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.137905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9268 Printed all single excitations greater than 0.186512 Printed all double excitations greater than 0.072204 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= 0.593932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321912 8.759671 2 0.476989 12.979536 3 0.594014 16.163948 Converged root to diff. -0.000082 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.457891412894355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7632 % Double Excitation Contribution : 7.2368 % ||T1||/||T2|| : 3.5803 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 | 34 | | -0.673170 | | 3 3 | 1 1 | 39 | | 0.673170 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.127204 | | 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.053864 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.127204 | | 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.053864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192627 Printed all double excitations greater than 0.053802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7228 % Double Excitation Contribution : 10.2772 % ||T1||/||T2|| : 2.9547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.320070 | | 2 2 | 1 1 | 34 | | 0.604587 | | 3 3 | 1 1 | 39 | | 0.604587 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.132491 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.142387 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.132491 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.096213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.189444 Printed all double excitations greater than 0.064116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0378 % Double Excitation Contribution : 12.9622 % ||T1||/||T2|| : 2.5913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.888395 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.100991 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.074442 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.074046 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.074442 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.074046 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.137035 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.137035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.186588 Printed all double excitations greater than 0.072006 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= 0.476989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322254 8.768985 2 0.476755 12.973166 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= 0.476755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322255 8.768992 2 0.476754 12.973149 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.575151090046930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8713 % Double Excitation Contribution : 7.1287 % ||T1||/||T2|| : 3.6094 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 | 34 | | -0.673566 | | 3 3 | 1 1 | 39 | | 0.673566 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.125869 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.125869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.192740 Printed all double excitations greater than 0.053399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0329 % Double Excitation Contribution : 9.9671 % ||T1||/||T2|| : 3.0055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.317096 | | 2 2 | 1 1 | 34 | | 0.606680 | | 3 3 | 1 1 | 39 | | 0.606680 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.130156 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.138365 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.130156 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.094970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.189771 Printed all double excitations greater than 0.063141 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322667 8.780224 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322667 8.780212 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.729238725228925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9908 % Double Excitation Contribution : 7.0092 % ||T1||/||T2|| : 3.6424 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 | 34 | | -0.674001 | | 3 3 | 1 1 | 39 | | 0.674001 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.124401 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.124401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192864 Printed all double excitations greater than 0.052950 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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= 0.538881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2588715203 7.0442524002 2 0.2917018332 7.9376106587 3 0.5288872008 14.3917528251 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.793034051422609 @@ 1 2 -112.760203738504856 @@ 1 3 -112.523018370918237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6909 % Double Excitation Contribution (+/-): 0.7423 % / 0.5668 % ||T1||/||T2|| : 8.6825 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 | 34 | | 0.690440 | | 3 3 | 1 1 | 39 | | 0.690440 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.068798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2888 % Double Excitation Contribution (+/-): 0.1686 % / 1.5426 % ||T1||/||T2|| : 7.5789 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 | 34 | | 0.691168 | | 3 3 | 1 1 | 39 | | -0.691168 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.091675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7459 % Double Excitation Contribution (+/-): 0.2641 % / 1.9900 % ||T1||/||T2|| : 6.5852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.969969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.032075 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.037304 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.039706 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.037304 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.039706 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.036291 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.040097 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.036291 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.040097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030027 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= 0.528887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258865 7.044069 2 0.291708 7.937776 3 0.528946 14.393361 Converged root to diff. -0.000059 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.522959254436202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6927 % Double Excitation Contribution (+/-): 0.7408 % / 0.5665 % ||T1||/||T2|| : 8.6888 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 | 34 | | 0.690444 | | 3 3 | 1 1 | 39 | | 0.690444 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.068710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2911 % Double Excitation Contribution (+/-): 0.1684 % / 1.5405 % ||T1||/||T2|| : 7.5841 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 | 34 | | 0.691175 | | 3 3 | 1 1 | 39 | | -0.691175 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.091585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7469 % Double Excitation Contribution (+/-): 0.2639 % / 1.9893 % ||T1||/||T2|| : 6.5865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.969978 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.032069 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.037281 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.039703 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.037281 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.039703 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.036294 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.040090 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.036294 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.040090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030021 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= 0.291708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258661 7.038537 2 0.291829 7.941080 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= 0.291829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258662 7.038545 2 0.291830 7.941085 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.760076068536250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7381 % Double Excitation Contribution (+/-): 0.6985 % / 0.5635 % ||T1||/||T2|| : 8.8456 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 | 34 | | 0.690590 | | 3 3 | 1 1 | 39 | | 0.690590 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.066030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3508 % Double Excitation Contribution (+/-): 0.1675 % / 1.4816 % ||T1||/||T2|| : 7.7225 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 | 34 | | 0.691383 | | 3 3 | 1 1 | 39 | | -0.691383 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.088904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025684 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258644 7.038072 Converged root to diff. 0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.793261166094624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7433 % Double Excitation Contribution (+/-): 0.6936 % / 0.5630 % ||T1||/||T2|| : 8.8643 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 | 34 | | 0.690608 | | 3 3 | 1 1 | 39 | | 0.690608 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.065718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022420 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.637948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2907259450 7.9110553884 2 0.4685044164 12.7486536793 3 0.6007553473 16.3473845728 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.761179626761603 @@ 2 2 -112.583401155311421 @@ 2 3 -112.451150224386765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1789 % Double Excitation Contribution : 6.8211 % ||T1||/||T2|| : 3.6960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.942369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.091036 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.131069 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.069035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.193058 Printed all double excitations greater than 0.052235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.5494 % Double Excitation Contribution : 34.4506 % ||T1||/||T2|| : 1.3794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.793100 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.422920 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.213236 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.244368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.161925 Printed all double excitations greater than 0.117389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0022 % Double Excitation Contribution : 76.9978 % ||T1||/||T2|| : 0.5466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.203394 | | 2 1 | 1 2 | 6 | | 0.390223 | | 2 1 | 1 3 | 11 | | 0.146314 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.316111 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.428740 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.608886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.095921 Printed all double excitations greater than 0.175497 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= 0.600755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290923 7.916415 2 0.468933 12.760318 3 0.601606 16.370520 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= 0.601606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290919 7.916301 2 0.468923 12.760045 3 0.601591 16.370115 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.450314891055228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2075 % Double Excitation Contribution : 6.7925 % ||T1||/||T2|| : 3.7043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.942420 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.090588 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.130620 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.068975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.193088 Printed all double excitations greater than 0.052125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8094 % Double Excitation Contribution : 34.1906 % ||T1||/||T2|| : 1.3874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.794581 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.421499 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.212050 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.243736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.162246 Printed all double excitations greater than 0.116945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0416 % Double Excitation Contribution : 76.9584 % ||T1||/||T2|| : 0.5472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.206695 | | 2 1 | 1 2 | 6 | | 0.388858 | | 2 1 | 1 3 | 11 | | 0.146205 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.318706 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.426945 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.608158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.096003 Printed all double excitations greater than 0.175452 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= 0.468923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291576 7.934186 2 0.470332 12.798377 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= 0.470332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291570 7.934020 2 0.470318 12.797997 Converged root to diff. 0.000014 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.581587824068222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3003 % Double Excitation Contribution : 6.6997 % ||T1||/||T2|| : 3.7318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.942584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.089158 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.129167 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.068726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.193184 Printed all double excitations greater than 0.051767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.6654 % Double Excitation Contribution : 33.3346 % ||T1||/||T2|| : 1.4142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.799423 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.416726 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.208197 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.241381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.163298 Printed all double excitations greater than 0.115472 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292351 7.955289 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292349 7.955211 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.759556955749886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4082 % Double Excitation Contribution : 6.5918 % ||T1||/||T2|| : 3.7643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.942791 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.087555 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.127487 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.068404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.193296 Printed all double excitations greater than 0.051349 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.567435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2112885872 5.7494549265 2 0.4213050795 11.4642943890 3 0.5062755408 13.7764582559 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.840616984495384 @@ 2 2 -112.630600492192286 @@ 2 3 -112.545630030965256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6132 % Double Excitation Contribution (+/-): 0.2359 % / 1.1509 % ||T1||/||T2|| : 8.4326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.976309 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.024674 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.039930 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.039963 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.042638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.023552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7987 % Double Excitation Contribution (+/-): 0.7939 % / 4.4074 % ||T1||/||T2|| : 4.2692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.952903 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.054983 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.069523 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.061800 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.118766 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.101947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194729 Printed all double excitations greater than 0.045613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7927 % Double Excitation Contribution (+/-): 13.6961 % / 71.5112 % ||T1||/||T2|| : 0.4167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.108339 | | 2 1 | 1 2 | 6 | | 0.313078 | | 2 1 | 1 3 | 11 | | 0.139760 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.483496 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.348696 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.634055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.076923 Printed all double excitations greater than 0.184616 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= 0.506276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211644 5.759128 2 0.421539 11.470657 3 0.507623 13.813114 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= 0.507623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211638 5.758961 2 0.421546 11.470859 3 0.507595 13.812359 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.544310688062197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6211 % Double Excitation Contribution (+/-): 0.2344 % / 1.1445 % ||T1||/||T2|| : 8.4570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.976345 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.024504 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.039752 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.039818 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.042411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9191 % Double Excitation Contribution (+/-): 0.7686 % / 4.3124 % ||T1||/||T2|| : 4.3222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.953705 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.053947 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.068490 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.060536 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.117314 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.100693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194853 Printed all double excitations greater than 0.045082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5450 % Double Excitation Contribution (+/-): 13.7407 % / 71.7143 % ||T1||/||T2|| : 0.4126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.110196 | | 2 1 | 1 2 | 6 | | 0.308628 | | 2 1 | 1 3 | 11 | | 0.139269 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.483502 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.349233 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.635159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.076276 Printed all double excitations greater than 0.184884 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= 0.421546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212105 5.771675 2 0.421846 11.479007 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= 0.421846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212104 5.771642 2 0.421847 11.479053 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.630058119065382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6315 % Double Excitation Contribution (+/-): 0.2327 % / 1.1358 % ||T1||/||T2|| : 8.4897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.976395 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.024293 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.039513 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.039594 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.042103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0708 % Double Excitation Contribution (+/-): 0.7392 % / 4.1900 % ||T1||/||T2|| : 4.3917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.954720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.052686 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.067234 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.059077 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.115349 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.099023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195009 Printed all double excitations greater than 0.044403 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213103 5.798834 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213100 5.798745 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.838805615080688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6549 % Double Excitation Contribution (+/-): 0.2290 % / 1.1161 % ||T1||/||T2|| : 8.5640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.976491 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.023833 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.038970 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.039091 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.041420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023196 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.637948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2907259450 7.9110553884 2 0.4685044164 12.7486536793 3 0.6007553473 16.3473845728 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.761179626761589 @@ 3 2 -112.583401155311421 @@ 3 3 -112.451150224386765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1789 % Double Excitation Contribution : 6.8211 % ||T1||/||T2|| : 3.6960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.942369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.131069 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.091036 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.069035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.193058 Printed all double excitations greater than 0.052235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.5494 % Double Excitation Contribution : 34.4506 % ||T1||/||T2|| : 1.3794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.793100 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.213236 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.422920 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.244368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.161925 Printed all double excitations greater than 0.117389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0022 % Double Excitation Contribution : 76.9978 % ||T1||/||T2|| : 0.5466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.203394 | | 3 1 | 1 2 | 6 | | 0.390223 | | 3 1 | 1 3 | 11 | | 0.146314 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.316111 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.608886 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.428740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.095921 Printed all double excitations greater than 0.175497 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= 0.600755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290923 7.916415 2 0.468933 12.760318 3 0.601606 16.370520 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= 0.601606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290919 7.916301 2 0.468923 12.760045 3 0.601591 16.370115 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.450314891055228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2075 % Double Excitation Contribution : 6.7925 % ||T1||/||T2|| : 3.7043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.942420 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.130620 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.090588 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.068975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.193088 Printed all double excitations greater than 0.052125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8094 % Double Excitation Contribution : 34.1906 % ||T1||/||T2|| : 1.3874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.794581 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.212050 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.421499 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.243736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.162246 Printed all double excitations greater than 0.116945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0416 % Double Excitation Contribution : 76.9584 % ||T1||/||T2|| : 0.5472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.206695 | | 3 1 | 1 2 | 6 | | 0.388858 | | 3 1 | 1 3 | 11 | | 0.146205 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.318706 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.608158 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.426945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.096003 Printed all double excitations greater than 0.175452 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= 0.468923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291576 7.934186 2 0.470332 12.798377 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= 0.470332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291570 7.934020 2 0.470318 12.797997 Converged root to diff. 0.000014 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.581587824068222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3003 % Double Excitation Contribution : 6.6997 % ||T1||/||T2|| : 3.7318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.942584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.129167 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.089158 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.068726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.193184 Printed all double excitations greater than 0.051767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.6654 % Double Excitation Contribution : 33.3346 % ||T1||/||T2|| : 1.4142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.799423 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.208197 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.416726 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.241381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.163298 Printed all double excitations greater than 0.115472 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292351 7.955289 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292349 7.955211 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.759556955749886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4082 % Double Excitation Contribution : 6.5918 % ||T1||/||T2|| : 3.7643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.942791 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.127487 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.087555 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.068404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.193296 Printed all double excitations greater than 0.051349 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.567435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2112885872 5.7494549265 2 0.4213050795 11.4642943890 3 0.5062755408 13.7764582559 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.840616984495384 @@ 3 2 -112.630600492192286 @@ 3 3 -112.545630030965256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6132 % Double Excitation Contribution (+/-): 0.2359 % / 1.1509 % ||T1||/||T2|| : 8.4326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.976309 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.039963 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.039930 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.042638 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.024674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.023552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7987 % Double Excitation Contribution (+/-): 0.7939 % / 4.4074 % ||T1||/||T2|| : 4.2692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.952903 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.069523 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.118766 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.054983 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.061800 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.101947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194729 Printed all double excitations greater than 0.045613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7927 % Double Excitation Contribution (+/-): 13.6961 % / 71.5112 % ||T1||/||T2|| : 0.4167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.108339 | | 3 1 | 1 2 | 6 | | 0.313078 | | 3 1 | 1 3 | 11 | | 0.139760 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.483496 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.348696 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.634055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.076923 Printed all double excitations greater than 0.184616 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= 0.506276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211644 5.759128 2 0.421539 11.470657 3 0.507623 13.813114 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= 0.507623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211638 5.758961 2 0.421546 11.470859 3 0.507595 13.812359 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.544310688062197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6211 % Double Excitation Contribution (+/-): 0.2344 % / 1.1445 % ||T1||/||T2|| : 8.4570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.976345 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.039818 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.039752 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.042411 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.024504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9191 % Double Excitation Contribution (+/-): 0.7686 % / 4.3124 % ||T1||/||T2|| : 4.3222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.953705 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.068490 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.117314 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.053947 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.060536 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.100693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194853 Printed all double excitations greater than 0.045082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5450 % Double Excitation Contribution (+/-): 13.7407 % / 71.7143 % ||T1||/||T2|| : 0.4126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.110196 | | 3 1 | 1 2 | 6 | | 0.308628 | | 3 1 | 1 3 | 11 | | 0.139269 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.483502 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.349233 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.635159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.076276 Printed all double excitations greater than 0.184884 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= 0.421546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212105 5.771675 2 0.421846 11.479007 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= 0.421846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212104 5.771642 2 0.421847 11.479053 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.630058119065382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6315 % Double Excitation Contribution (+/-): 0.2327 % / 1.1358 % ||T1||/||T2|| : 8.4897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.976395 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.039594 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.039513 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.042103 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.024293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0708 % Double Excitation Contribution (+/-): 0.7392 % / 4.1900 % ||T1||/||T2|| : 4.3917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.954720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.067234 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.115349 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.052686 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.059077 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.099023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195009 Printed all double excitations greater than 0.044403 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213103 5.798834 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213100 5.798745 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.838805615080688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6549 % Double Excitation Contribution (+/-): 0.2290 % / 1.1161 % ||T1||/||T2|| : 8.5640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.976491 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.039091 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.038970 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.041420 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.023833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023196 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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= 0.671470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3177817062 8.6472801030 2 0.3216675250 8.7530186115 3 0.5906194779 16.0715735352 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.734123865506533 @@ 4 2 -112.730238046699739 @@ 4 3 -112.461286093824015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1795 % Double Excitation Contribution : 7.8205 % ||T1||/||T2|| : 3.4332 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 | 12 | | 0.670528 | | 3 2 | 1 1 | 7 | | -0.670528 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.112408 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.112408 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.112408 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.112408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192020 Printed all double excitations greater than 0.055930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2058 % Double Excitation Contribution : 10.7942 % ||T1||/||T2|| : 2.8748 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 | 12 | | 0.660138 | | 3 2 | 1 1 | 7 | | 0.660138 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.093796 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.132036 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.119328 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.119328 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.132036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.188898 Printed all double excitations greater than 0.065709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1392 % Double Excitation Contribution : 98.8608 % ||T1||/||T2|| : 0.1073 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 | 12 | | 0.051878 | | 3 2 | 1 1 | 7 | | 0.051878 | | 4 1 | 1 2 | 3 | | 0.028488 | | 4 1 | 1 3 | 5 | | -0.070895 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.223158 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.223158 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.895925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.021347 Printed all double excitations greater than 0.198857 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= 0.590619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317944 8.651690 2 0.321922 8.759957 3 0.593191 16.141539 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= 0.593191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317937 8.651517 2 0.321914 8.759720 3 0.593111 16.139384 Converged root to diff. 0.000079 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.458794094618042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2907 % Double Excitation Contribution : 7.7093 % ||T1||/||T2|| : 3.4600 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 | 12 | | 0.670933 | | 3 2 | 1 1 | 7 | | -0.670933 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.111333 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.111333 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.111333 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.111333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192136 Printed all double excitations greater than 0.055531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3341 % Double Excitation Contribution : 10.6659 % ||T1||/||T2|| : 2.8941 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 | 12 | | 0.660612 | | 3 2 | 1 1 | 7 | | 0.660612 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.092977 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.131062 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.118439 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.118439 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.131062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.189033 Printed all double excitations greater than 0.065317 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1304 % Double Excitation Contribution : 98.8696 % ||T1||/||T2|| : 0.1069 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 | 12 | | 0.051166 | | 3 2 | 1 1 | 7 | | 0.051166 | | 4 1 | 1 2 | 3 | | 0.028557 | | 4 1 | 1 3 | 5 | | -0.071313 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.222091 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.222091 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.896156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.021264 Printed all double excitations greater than 0.198866 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= 0.321914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318446 8.665364 2 0.322665 8.780173 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= 0.322665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318445 8.665323 2 0.322663 8.780118 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.729242150395635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5916 % Double Excitation Contribution : 7.4084 % ||T1||/||T2|| : 3.5353 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 | 12 | | 0.672033 | | 3 2 | 1 1 | 7 | | -0.672033 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.108387 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.108387 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.108387 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.108387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.192449 Printed all double excitations greater than 0.054437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6870 % Double Excitation Contribution : 10.3130 % ||T1||/||T2|| : 2.9490 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 | 12 | | 0.661919 | | 3 2 | 1 1 | 7 | | 0.661919 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.090678 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.128316 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.116035 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.116035 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.128316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.189406 Printed all double excitations greater than 0.064228 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318453 8.665556 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.733452245969843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5916 % Double Excitation Contribution : 7.4084 % ||T1||/||T2|| : 3.5353 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 | 12 | | 0.672033 | | 3 2 | 1 1 | 7 | | -0.672033 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.108387 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.108387 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.108387 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.108387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.192449 Printed all double excitations greater than 0.054437 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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= 0.625345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2916697342 7.9367371986 2 0.3091353708 8.4120013481 3 0.5410745309 14.7233869475 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.760235837572210 @@ 4 2 -112.742770200916738 @@ 4 3 -112.510831040797029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2621 % Double Excitation Contribution (+/-): 0.1689 % / 1.5691 % ||T1||/||T2|| : 7.5193 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 | 12 | | 0.691074 | | 3 2 | 1 1 | 7 | | 0.691074 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.052359 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.040504 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.040504 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.052359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198254 Printed all double excitations greater than 0.026366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3526 % Double Excitation Contribution (+/-): 0.1921 % / 2.4553 % ||T1||/||T2|| : 6.0640 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 | 12 | | 0.689176 | | 3 2 | 1 1 | 7 | | -0.689176 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.050482 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.063453 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.044668 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.044668 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.063453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197335 Printed all double excitations greater than 0.032542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3845 % Double Excitation Contribution (+/-): 8.1133 % / 89.5022 % ||T1||/||T2|| : 0.1563 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 | 12 | | 0.107230 | | 3 2 | 1 1 | 7 | | -0.107230 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.216888 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.268609 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.216888 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.841384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.030883 Printed all double excitations greater than 0.197601 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= 0.541075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291700 7.937574 2 0.309334 8.417417 3 0.543864 14.799304 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= 0.543864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291706 7.937734 2 0.309338 8.417508 3 0.543775 14.796868 Converged root to diff. 0.000089 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.508130646267816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2882 % Double Excitation Contribution (+/-): 0.1685 % / 1.5433 % ||T1||/||T2|| : 7.5775 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 | 12 | | 0.691164 | | 3 2 | 1 1 | 7 | | 0.691164 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.051759 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.039947 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.039947 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.051759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3899 % Double Excitation Contribution (+/-): 0.1913 % / 2.4188 % ||T1||/||T2|| : 6.1084 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 | 12 | | 0.689307 | | 3 2 | 1 1 | 7 | | -0.689307 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.049952 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.062857 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.044146 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.044146 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.062857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197373 Printed all double excitations greater than 0.032312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3232 % Double Excitation Contribution (+/-): 8.0933 % / 89.5834 % ||T1||/||T2|| : 0.1542 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 | 12 | | 0.105858 | | 3 2 | 1 1 | 7 | | -0.105858 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.215599 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.268231 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.215599 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.842211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.030484 Printed all double excitations greater than 0.197663 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= 0.309338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291819 7.940796 2 0.309847 8.431368 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= 0.309847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291820 7.940818 2 0.309848 8.431382 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.742057978544921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3470 % Double Excitation Contribution (+/-): 0.1676 % / 1.4854 % ||T1||/||T2|| : 7.7134 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 | 12 | | 0.691370 | | 3 2 | 1 1 | 7 | | 0.691370 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.050371 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.038706 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.038706 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.050371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198340 Printed all double excitations greater than 0.025714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4749 % Double Excitation Contribution (+/-): 0.1896 % / 2.3355 % ||T1||/||T2|| : 6.2130 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 | 12 | | 0.689609 | | 3 2 | 1 1 | 7 | | -0.689609 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.048788 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.061425 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.043010 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.043010 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.061425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197459 Printed all double excitations greater than 0.031781 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291835 7.941236 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.760070519427487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3500 % Double Excitation Contribution (+/-): 0.1674 % / 1.4825 % ||T1||/||T2|| : 7.7206 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 | 12 | | 0.691380 | | 3 2 | 1 1 | 7 | | 0.691380 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.050309 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.038647 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.038647 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.050309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025690 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7257434317 Total MP2 energy: -113.0323502003 Total CC2 energy: -113.0439652976 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3436024 | 9.34990 | 75412.014 | 96.50 | | ^1A1 | 2 | 0.4658101 | 12.67534 | 102233.491 | 93.82 | | ^1A1 | 3 | 0.6034607 | 16.42100 | 132444.314 | 95.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2691703 | 7.32450 | 59076.057 | 99.06 | | ^3A1 | 2 | 0.3023327 | 8.22689 | 66354.349 | 98.91 | | ^3A1 | 3 | 0.5396469 | 14.68454 | 118438.799 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2975778 | 8.09750 | 65310.768 | 95.93 | | ^1B1 | 2 | 0.5010201 | 13.63345 | 109961.208 | 92.08 | | ^1B1 | 3 | 0.6517402 | 17.73475 | 143040.441 | 95.68 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2189531 | 5.95802 | 48054.650 | 99.22 | | ^3B1 | 2 | 0.4267831 | 11.61336 | 93668.053 | 97.96 | | ^3B1 | 3 | 0.6179396 | 16.81499 | 135622.072 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2975778 | 8.09750 | 65310.768 | 95.93 | | ^1B2 | 2 | 0.5010201 | 13.63345 | 109961.208 | 92.08 | | ^1B2 | 3 | 0.6517402 | 17.73475 | 143040.441 | 95.68 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2189531 | 5.95802 | 48054.650 | 99.22 | | ^3B2 | 2 | 0.4267831 | 11.61336 | 93668.053 | 97.96 | | ^3B2 | 3 | 0.6179396 | 16.81499 | 135622.072 | 98.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3312500 | 9.01377 | 72700.975 | 95.90 | | ^1A2 | 2 | 0.3436021 | 9.34989 | 75411.937 | 95.06 | | ^1A2 | 3 | 0.8651700 | 23.54247 | 189882.869 | 92.18 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3023286 | 8.22678 | 66353.455 | 98.91 | | ^3A2 | 2 | 0.3282319 | 8.93164 | 72038.578 | 98.63 | | ^3A2 | 3 | 0.8629664 | 23.48251 | 189399.226 | 97.69 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7003628777 2 ^1A1 -112.5781552333 3 ^1A1 -112.4405045955 1 ^3A1 -112.7747949728 2 ^3A1 -112.7416326332 3 ^3A1 -112.5043184183 1 ^1B1 -112.7463875385 2 ^1B1 -112.5429451654 3 ^1B1 -112.3922250865 1 ^3B1 -112.8250121990 2 ^3B1 -112.6171822405 3 ^3B1 -112.4260256624 1 ^1B2 -112.7463875385 2 ^1B2 -112.5429451654 3 ^1B2 -112.3922250865 1 ^3B2 -112.8250121990 2 ^3B2 -112.6171822405 3 ^3B2 -112.4260256624 1 ^1A2 -112.7127152802 2 ^1A2 -112.7003632252 3 ^1A2 -112.1787952800 1 ^3A2 -112.7416367085 2 ^3A2 -112.7157333840 3 ^3A2 -112.1809989201 Total SCF energy: -112.7257434317 Total RSTAR energy: -113.0439652976 Total CCSD energy: -113.0358047588 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3204856 | 8.72086 | 70338.466 | 94.10 | | ^1A1 | 2 | 0.4825343 | 13.13043 | 105904.043 | 93.09 | | ^1A1 | 3 | 0.6061823 | 16.49506 | 133041.634 | 92.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2521464 | 6.86125 | 55339.729 | 98.97 | | ^3A1 | 2 | 0.2870000 | 7.80967 | 62989.225 | 98.67 | | ^3A1 | 3 | 0.5388806 | 14.66369 | 118270.623 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2952163 | 8.03324 | 64792.479 | 94.67 | | ^1B1 | 2 | 0.4871664 | 13.25647 | 106920.654 | 79.77 | | ^1B1 | 3 | 0.6379480 | 17.35945 | 140013.393 | 87.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2157422 | 5.87064 | 47349.946 | 98.94 | | ^3B1 | 2 | 0.4252775 | 11.57239 | 93337.620 | 97.43 | | ^3B1 | 3 | 0.5674345 | 15.44068 | 124537.486 | 16.72 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2952163 | 8.03324 | 64792.479 | 94.67 | | ^1B2 | 2 | 0.4871664 | 13.25647 | 106920.654 | 79.77 | | ^1B2 | 3 | 0.6379480 | 17.35945 | 140013.393 | 87.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2157422 | 5.87064 | 47349.946 | 98.94 | | ^3B2 | 2 | 0.4252775 | 11.57239 | 93337.620 | 97.43 | | ^3B2 | 3 | 0.5674345 | 15.44068 | 124537.486 | 16.72 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3158649 | 8.59512 | 69324.323 | 94.09 | | ^1A2 | 2 | 0.3204858 | 8.72086 | 70338.494 | 91.40 | | ^1A2 | 3 | 0.6714696 | 18.27162 | 147370.551 | 1.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2869944 | 7.80952 | 62987.992 | 98.67 | | ^3A2 | 2 | 0.3072552 | 8.36084 | 67434.727 | 97.95 | | ^3A2 | 3 | 0.6253445 | 17.01649 | 137247.261 | 1.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7153191252 2 ^1A1 -112.5532704277 3 ^1A1 -112.4296224652 1 ^3A1 -112.7836584000 2 ^3A1 -112.7488047293 3 ^3A1 -112.4969241470 1 ^1B1 -112.7405885012 2 ^1B1 -112.5486384079 3 ^1B1 -112.3978567952 1 ^3B1 -112.8200625269 2 ^3B1 -112.6105272663 3 ^3B1 -112.4683702161 1 ^1B2 -112.7405885012 2 ^1B2 -112.5486384079 3 ^1B2 -112.3978567952 1 ^3B2 -112.8200625269 2 ^3B2 -112.6105272663 3 ^3B2 -112.4683702161 1 ^1A2 -112.7199398994 2 ^1A2 -112.7153189941 3 ^1A2 -112.3643351138 1 ^3A2 -112.7488103470 2 ^3A2 -112.7285495332 3 ^3A2 -112.4104602188 Total SCF energy: -112.7257434317 Total RSTAR energy: -113.0358047588 Total CC3 energy: -113.0519055717 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3226668 | 8.78021 | 70817.187 | 92.99 | | ^1A1 | 2 | 0.4767545 | 12.97315 | 104635.513 | 90.03 | | ^1A1 | 3 | 0.5940142 | 16.16395 | 130371.037 | 87.04 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2586444 | 7.03807 | 56765.885 | 98.74 | | ^3A1 | 2 | 0.2918295 | 7.94108 | 64049.172 | 98.35 | | ^3A1 | 3 | 0.5289463 | 14.39336 | 116090.297 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2923486 | 7.95521 | 64163.104 | 93.41 | | ^1B1 | 2 | 0.4703177 | 12.79800 | 103222.813 | 66.67 | | ^1B1 | 3 | 0.6015907 | 16.37012 | 132033.892 | 23.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2131000 | 5.79874 | 46770.034 | 98.65 | | ^3B1 | 2 | 0.4218475 | 11.47905 | 92584.813 | 95.07 | | ^3B1 | 3 | 0.5075949 | 13.81236 | 111404.199 | 14.54 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2923486 | 7.95521 | 64163.104 | 93.41 | | ^1B2 | 2 | 0.4703177 | 12.79800 | 103222.813 | 66.67 | | ^1B2 | 3 | 0.6015907 | 16.37012 | 132033.892 | 23.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2131000 | 5.79874 | 46770.034 | 98.65 | | ^3B2 | 2 | 0.4218475 | 11.47905 | 92584.813 | 95.07 | | ^3B2 | 3 | 0.5075949 | 13.81236 | 111404.199 | 14.54 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3184533 | 8.66556 | 69892.426 | 92.59 | | ^1A2 | 2 | 0.3226634 | 8.78012 | 70816.435 | 89.69 | | ^1A2 | 3 | 0.5931115 | 16.13938 | 130172.922 | 1.13 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2918351 | 7.94124 | 64050.390 | 98.35 | | ^3A2 | 2 | 0.3098476 | 8.43138 | 68003.686 | 97.47 | | ^3A2 | 3 | 0.5437749 | 14.79687 | 119344.800 | 2.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7292387252 2 ^1A1 -112.5751510900 3 ^1A1 -112.4578914129 1 ^3A1 -112.7932611661 2 ^3A1 -112.7600760685 3 ^3A1 -112.5229592544 1 ^1B1 -112.7595569557 2 ^1B1 -112.5815878241 3 ^1B1 -112.4503148911 1 ^3B1 -112.8388056151 2 ^3B1 -112.6300581191 3 ^3B1 -112.5443106881 1 ^1B2 -112.7595569557 2 ^1B2 -112.5815878241 3 ^1B2 -112.4503148911 1 ^3B2 -112.8388056151 2 ^3B2 -112.6300581191 3 ^3B2 -112.5443106881 1 ^1A2 -112.7334522460 2 ^1A2 -112.7292421504 3 ^1A2 -112.4587940946 1 ^3A2 -112.7600705194 2 ^3A2 -112.7420579785 3 ^3A2 -112.5081306463 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 929.425 139.539 Date and time (Linux) : Wed Oct 9 14:42:37 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 minutes 30 seconds Total wall time used in DALTON: 2 minutes 20 seconds Date and time (Linux) : Wed Oct 9 14:42:37 2019 Host name : nazare066.cluster