************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:36:47 2019 Host name : nazare062.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.200 ******************************************************************* *********** 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 0.51437913 Isotope 1 6 : 0.00000000 0.00000000 -0.68562087 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6856208708 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5143791292 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.764705 0.000000 1.000000 0.000000 IC 2.764705 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 182796.72 MHz ( 6.097442 cm-1) @ Nuclear repulsion energy : 40.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C pz 6 5 C pz 9 6 C dxx 10 7 C dyy 13 8 C dzz 15 9 O s 16 10 O s 17 11 O s 18 12 O pz 21 13 O pz 24 14 O dxx 25 15 O dyy 28 16 O dzz 30 Symmetry B1 ( 2) 17 C px 4 18 C px 7 19 C dxz 12 20 O px 19 21 O px 22 22 O dxz 27 Symmetry B2 ( 3) 23 C py 5 24 C py 8 25 C dyz 14 26 O py 20 27 O py 23 28 O dyz 29 Symmetry A2 ( 4) 29 C dxy 11 30 O dxy 26 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00130781 0.00332412 0.01108807 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.712894 -11.443033 -1.718455 -0.779110 -0.310509 -0.040899 Huckel EWMO eigenvalues for symmetry : 2 -0.848368 -0.174732 Huckel EWMO eigenvalues for symmetry : 3 -0.848368 -0.174732 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:36:47 2019 Host name : nazare062.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -109.514915345 4.68D+00 -1.10D+02 5 1 1 0 Virial theorem: -V/T = 1.944776 @ MULPOP C -0.36; O 0.36; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -110.451305736 1.46D+00 -9.36D-01 5 1 1 0 Virial theorem: -V/T = 1.899799 @ MULPOP C -0.12; O 0.12; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -110.517747265 2.48D-01 -6.64D-02 5 1 1 0 Virial theorem: -V/T = 1.917039 @ MULPOP C -0.45; O 0.45; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -110.522629467 7.01D-02 -4.88D-03 5 1 1 0 Virial theorem: -V/T = 1.917199 @ MULPOP C -0.45; O 0.45; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -110.522988952 1.54D-02 -3.59D-04 5 1 1 0 Virial theorem: -V/T = 1.917436 @ MULPOP C -0.48; O 0.48; ----------------------------------------------------------------------------- @ 6 -110.523007706 1.55D-03 -1.88D-05 5 1 1 0 Virial theorem: -V/T = 1.917360 @ MULPOP C -0.49; O 0.49; ----------------------------------------------------------------------------- @ 7 -110.523007888 1.61D-04 -1.82D-07 5 1 1 0 Virial theorem: -V/T = 1.917369 @ MULPOP C -0.49; O 0.49; ----------------------------------------------------------------------------- @ 8 -110.523007890 1.13D-05 -1.79D-09 5 1 1 0 Virial theorem: -V/T = 1.917368 @ MULPOP C -0.49; O 0.49; ----------------------------------------------------------------------------- @ 9 -110.523007890 1.49D-06 -1.15D-11 5 1 1 0 Virial theorem: -V/T = 1.917368 @ MULPOP C -0.49; O 0.49; ----------------------------------------------------------------------------- @ 10 -110.523007890 3.59D-07 -2.27D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -110.523007889973 3.59D-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 -20.72256253 -11.39133486 -1.69438238 -0.78318031 -0.46272850 0.39415988 0.61671104 1.05738956 1.33947736 1.69506844 2.26160909 2.74812229 3.18999510 4.21840240 5.75909725 8.13359643 2 B1 -0.99108592 0.33526702 0.75874235 1.20978752 2.27362635 4.05762245 3 B2 -0.99108592 0.33526702 0.75874235 1.20978752 2.27362635 4.05762245 4 A2 1.33947736 3.18999510 E(LUMO) : 0.33526702 au (symmetry 2) - E(HOMO) : -0.46272850 au (symmetry 1) ------------------------------------------ gap : 0.79799552 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.035 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -110.523007889973 @ Nuclear repulsion: 40.000000000000 @ Electronic energy: -150.523007889973 @ Final gradient norm: 0.000000359220 Date and time (Linux) : Wed Oct 9 14:36:47 2019 Host name : nazare062.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 -0.0031 0.9927 -0.1225 0.0797 -0.0055 0.0807 -0.0223 2 C :s -0.0196 0.0064 0.5997 -0.2990 -0.5920 0.1836 -0.4533 3 C :s 0.0092 0.0006 -0.2648 0.2336 -0.2883 2.2477 1.9245 4 C :pz -0.0036 0.0308 0.5666 -0.5253 0.6586 0.1699 0.8737 5 C :pz 0.0021 -0.0116 -0.2272 0.2160 -0.0868 1.6217 -1.2280 6 C :dxx 0.0019 0.0006 0.0296 -0.0335 0.0108 -0.0462 -0.1278 7 C :dyy 0.0019 0.0006 0.0296 -0.0335 0.0108 -0.0462 -0.1278 8 C :dzz 0.0021 0.0098 0.0831 -0.0774 0.0516 -0.0112 -0.1986 9 O :s 1.0036 -0.0248 -0.0753 0.0425 -0.0235 0.0681 0.0344 10 O :s 0.0223 0.0118 0.8101 0.3397 0.2182 -0.1560 0.1651 11 O :s -0.0099 -0.0206 -0.5102 0.4377 -0.0568 -2.5619 -0.7261 12 O :pz -0.0152 -0.0316 -0.4137 1.0112 -0.0981 -0.1386 -0.1511 13 O :pz 0.0078 0.0190 0.2876 -0.2707 0.1177 0.1412 0.9344 14 O :dxx -0.0026 -0.0055 -0.0158 0.0215 -0.0152 0.0393 0.0173 15 O :dyy -0.0026 -0.0055 -0.0158 0.0215 -0.0152 0.0393 0.0173 16 O :dzz 0.0008 0.0041 0.0218 -0.0169 0.0176 0.0184 -0.0493 Orbital 8 9 10 11 12 13 14 1 C :s -0.7957 -0.0000 -0.0530 0.8295 -0.1082 0.0000 -1.1980 2 C :s -3.1975 -0.0000 -0.3002 3.3093 -1.8167 0.0000 -2.4063 3 C :s 1.9954 0.0000 -1.6690 -0.1619 0.1615 -0.0000 0.6590 4 C :pz 0.3020 -0.0000 -0.2847 0.2647 0.7263 0.0000 0.8086 5 C :pz -0.1002 0.0000 -1.1979 0.5039 0.1186 -0.0000 -0.5470 6 C :dxx -0.1634 -0.4756 0.3122 0.2992 0.9326 -0.2970 -0.5052 7 C :dyy -0.1634 0.4756 0.3122 0.2992 0.9326 0.2970 -0.5052 8 C :dzz -0.2086 -0.0000 -0.6497 -0.4296 1.1240 -0.0000 0.2598 9 O :s -0.0253 0.0000 -0.0920 0.8586 -0.0032 -0.0000 -0.9876 10 O :s 0.0046 0.0000 -0.8743 2.9646 -0.0064 -0.0000 -3.3118 11 O :s 1.4983 0.0000 3.7766 -6.5328 -2.1512 0.0000 5.6367 12 O :pz 0.8946 -0.0000 -0.1098 0.7347 -0.5748 0.0000 0.1378 13 O :pz -2.3853 0.0000 0.5081 0.9361 0.9640 -0.0000 -2.0275 14 O :dxx 0.0498 -0.0496 -0.0602 0.0252 -0.1731 0.5585 -0.3690 15 O :dyy 0.0498 0.0496 -0.0602 0.0252 -0.1731 -0.5585 -0.3690 16 O :dzz -0.0984 -0.0000 -0.1148 0.3212 0.3573 0.0000 0.5292 Orbital 15 1 C :s -1.3462 2 C :s -4.5354 3 C :s 0.8549 4 C :pz -2.1279 5 C :pz 0.2426 6 C :dxx 0.0788 7 C :dyy 0.0788 8 C :dzz -0.3742 9 O :s 0.8461 10 O :s 4.7381 11 O :s 2.3565 12 O :pz -0.9268 13 O :pz -0.4739 14 O :dxx -0.8044 15 O :dyy -0.8044 16 O :dzz -0.6392 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px 0.5790 -0.1164 -1.5080 0.3093 -0.6913 2.3814 2 C :px -0.2298 -1.3628 0.7144 -1.3672 0.0319 -0.6971 3 C :dxz 0.0518 -0.0466 0.0433 -0.6431 -1.2320 1.0422 4 O :px 0.8585 0.4270 0.0430 -0.9577 1.3560 -1.1053 5 O :px -0.2384 0.5618 1.0292 2.2256 -0.2030 -0.7301 6 O :dxz -0.0716 -0.0304 0.0683 -0.0935 0.2420 1.4062 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py 0.5790 -0.1164 -1.5080 0.3093 -0.6913 2.3814 2 C :py -0.2298 -1.3628 0.7144 -1.3672 0.0319 -0.6971 3 C :dyz 0.0518 -0.0466 0.0433 -0.6431 -1.2320 1.0422 4 O :py 0.8585 0.4270 0.0430 -0.9577 1.3560 -1.1053 5 O :py -0.2384 0.5618 1.0292 2.2256 -0.2030 -0.7301 6 O :dyz -0.0716 -0.0304 0.0683 -0.0935 0.2420 1.4062 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy 0.9512 -0.5941 2 O :dxy 0.0992 1.1171 Total CPU time used in SIRIUS : 0.08 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:36:47 2019 Host name : nazare062.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -110.7474221057701413 Iter. 1: Coupled cluster CC2 energy : -110.7473979975656562 Iter. 2: Coupled cluster CC2 energy : -110.7482212680426983 Iter. 3: Coupled cluster CC2 energy : -110.7482974165913987 Iter. 4: Coupled cluster CC2 energy : -110.7482810433966307 Iter. 5: Coupled cluster CC2 energy : -110.7482815858141407 Iter. 6: Coupled cluster CC2 energy : -110.7482817785018057 Iter. 7: Coupled cluster CC2 energy : -110.7482817597631310 Iter. 8: Coupled cluster CC2 energy : -110.7482817561970165 CC2 energy converged to within 0.10D-07 is -110.748281756197 Final 2-norm of the CC vector function: 3.86157752D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -110.5230078900 Total MP2 energy: -110.7474221058 Total CC2 energy: -110.7482817562 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5543056433 15.0834238299 2 0.7542183587 20.5233255375 3 0.7907920264 21.5185456593 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.193976112885977 @@ 1 2 -109.994063397470740 @@ 1 3 -109.957489729844411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5262 % Double Excitation Contribution : 2.4738 % ||T1||/||T2|| : 6.2788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.984893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.036114 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.082089 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.047348 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.054498 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.054498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197511 Printed all double excitations greater than 0.031457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1303 % Double Excitation Contribution : 1.8697 % ||T1||/||T2|| : 7.2446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.560624 | | 1 1 | 2 5 | 46 | | 0.801796 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.035438 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.045606 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.031552 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.031552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3810 % Double Excitation Contribution : 2.6190 % ||T1||/||T2|| : 6.0977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.797961 | | 1 1 | 2 5 | 46 | | -0.555153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.051546 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.036043 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.034039 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.044372 | | 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.039415 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.044372 | | 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.039415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.032367 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5329762166 14.5030206056 2 0.6272870728 17.0693495476 3 0.7309024947 19.8888686024 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.215305539562607 @@ 1 2 -110.120994683407346 @@ 1 3 -110.017379261531772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3520 % Double Excitation Contribution (+/-): 0.1531 % / 0.4949 % ||T1||/||T2|| : 12.3827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.993033 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.031987 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.024618 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | -0.019366 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026756 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | -0.019366 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7902 % Double Excitation Contribution (+/-): 0.0509 % / 0.1589 % ||T1||/||T2|| : 21.8068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.989850 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.009588 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.012565 | | 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | 0.010401 | | 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | -0.009765 | | 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | -0.009765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199790 Printed all double excitations greater than 0.009162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0990 % Double Excitation Contribution (+/-): 0.3067 % / 0.5943 % ||T1||/||T2|| : 10.4876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.972559 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 36 34 | (-) 664 | 0.020659 | | 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | 0.021023 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.022065 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.026006 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (+) 1687 | -0.020322 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.022633 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.022065 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.026006 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (+) 1987 | -0.020322 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.022633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018984 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4914592361 13.3732860979 2 0.7125086723 19.3883472350 3 0.8119166775 22.0933766575 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.256822520067033 @@ 2 2 -110.035773083892352 @@ 2 3 -109.936365078714331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6009 % Double Excitation Contribution : 2.3991 % ||T1||/||T2|| : 6.3782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.983899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.043920 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.090483 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.050679 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.039918 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | -0.039082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6989 % Double Excitation Contribution : 3.3011 % ||T1||/||T2|| : 5.4123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.969064 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.057405 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.072401 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.050079 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.061313 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.048950 | | 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.040814 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.036921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196671 Printed all double excitations greater than 0.036338 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5060 % Double Excitation Contribution : 1.4940 % ||T1||/||T2|| : 8.1200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.981921 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.036102 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.027106 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.028965 | | 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | -0.032215 | | 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.024455 | | 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.027711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024446 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4156377098 11.3100774140 2 0.6915787786 18.8188158565 3 0.7487534425 20.3746176026 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.332644046378419 @@ 2 2 -110.056702977576634 @@ 2 3 -109.999528313690362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6162 % Double Excitation Contribution (+/-): 0.0786 % / 0.3051 % ||T1||/||T2|| : 16.1111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.979325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025150 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.016456 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017492 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (+) 1362 | -0.012834 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.018071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199616 Printed all double excitations greater than 0.012390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8966 % Double Excitation Contribution (+/-): 0.3390 % / 0.7644 % ||T1||/||T2|| : 9.4673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.967902 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.029557 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.027120 | | 2 1 1 1 | 2 6 2 3 | 7 28 | (+) 1033 | -0.024840 | | 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.023771 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.025063 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.029784 | | 2 1 1 1 | 2 6 3 3 | 12 28 | (+) 1038 | -0.022062 | | 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.023900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6329 % Double Excitation Contribution (+/-): 0.0944 % / 0.2728 % ||T1||/||T2|| : 16.4736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.965274 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.015596 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.012132 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.016856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.199633 Printed all double excitations greater than 0.012118 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4914592361 13.3732860979 2 0.7125086723 19.3883472350 3 0.8119166775 22.0933766575 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.256822520067033 @@ 3 2 -110.035773083892352 @@ 3 3 -109.936365078714331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6009 % Double Excitation Contribution : 2.3991 % ||T1||/||T2|| : 6.3782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.983899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.043920 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.090483 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.050679 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.039082 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | -0.039918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6989 % Double Excitation Contribution : 3.3011 % ||T1||/||T2|| : 5.4123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.969064 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.057405 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.061313 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.048950 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.072401 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.050079 | | 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.040814 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.036921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196671 Printed all double excitations greater than 0.036338 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5060 % Double Excitation Contribution : 1.4940 % ||T1||/||T2|| : 8.1200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.981921 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.036102 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.027106 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.028965 | | 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.024455 | | 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | -0.032215 | | 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.027711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024446 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4156377098 11.3100774140 2 0.6915787786 18.8188158565 3 0.7487534425 20.3746176026 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.332644046378434 @@ 3 2 -110.056702977576649 @@ 3 3 -109.999528313690362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6162 % Double Excitation Contribution (+/-): 0.0786 % / 0.3051 % ||T1||/||T2|| : 16.1111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.979325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025150 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.016456 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.018071 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.017492 | | 4 2 1 1 | 2 1 1 5 | 2 21 | (+) 2872 | 0.012834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199616 Printed all double excitations greater than 0.012390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8966 % Double Excitation Contribution (+/-): 0.3390 % / 0.7644 % ||T1||/||T2|| : 9.4673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.967902 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.029557 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.029784 | | 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.023900 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.027120 | | 3 1 1 1 | 2 6 3 3 | 12 28 | (+) 1038 | -0.024840 | | 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.023771 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.025063 | | 2 2 3 1 | 3 5 1 4 | 18 20 | (+) 2868 | 0.022062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6329 % Double Excitation Contribution (+/-): 0.0944 % / 0.2728 % ||T1||/||T2|| : 16.4736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.965274 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.015596 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.012132 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.016856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.199633 Printed all double excitations greater than 0.012118 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.801 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9268568826 25.2210587402 2 0.9269310934 25.2230781181 3 1.2256450190 33.3514975160 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.821424873593543 @@ 4 2 -109.821350662817338 @@ 4 3 -109.522636737236880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4892 % Double Excitation Contribution : 2.5108 % ||T1||/||T2|| : 6.2312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.685389 | | 3 2 | 1 1 | 11 | | 0.685389 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.035009 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.038854 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.035009 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.035009 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.038854 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.035009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197473 Printed all double excitations greater than 0.031691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1215 % Double Excitation Contribution : 2.8785 % ||T1||/||T2|| : 5.8086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.686933 | | 3 2 | 1 1 | 11 | | 0.686933 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.044995 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.040561 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.039315 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.037380 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.037380 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.039315 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.040561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197100 Printed all double excitations greater than 0.033933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.3515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8445 % Double Excitation Contribution : 2.1555 % ||T1||/||T2|| : 6.7375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | -0.691199 | | 3 2 | 2 1 | 12 | | -0.691199 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 392 | -0.007674 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 429 | -0.007674 | | 3 2 1 1 | 3 2 3 3 | 13 12 | 431 | 0.007046 | | 3 2 1 1 | 2 2 4 3 | 17 12 | 435 | -0.019763 | | 3 2 1 1 | 4 2 4 3 | 19 12 | 437 | -0.007615 | | 3 2 1 1 | 5 2 4 3 | 20 12 | 438 | -0.008129 | | 3 2 1 1 | 1 2 5 3 | 21 12 | 439 | -0.011467 | | 3 2 1 1 | 2 2 5 3 | 22 12 | 440 | -0.008749 | | 3 2 1 1 | 3 2 5 3 | 23 12 | 441 | 0.009195 | | 3 2 1 1 | 2 3 3 3 | 12 13 | 468 | 0.007046 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 587 | -0.006110 | | 3 2 1 1 | 2 2 3 4 | 12 17 | 620 | -0.019763 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 624 | -0.006110 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 625 | -0.013987 | | 3 2 1 1 | 2 4 3 4 | 12 19 | 696 | -0.007615 | | 3 2 1 1 | 2 5 3 4 | 12 20 | 734 | -0.008129 | | 3 2 1 1 | 2 1 3 5 | 12 21 | 772 | -0.011467 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.017936 | | 3 2 1 1 | 2 2 3 5 | 12 22 | 810 | -0.008749 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.017936 | | 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | 0.026212 | | 3 2 1 1 | 3 2 5 5 | 23 22 | 821 | -0.011431 | | 3 2 1 1 | 2 3 3 5 | 12 23 | 848 | 0.009195 | | 3 2 1 1 | 2 3 5 5 | 22 23 | 858 | -0.011431 | | 4 2 2 1 | 1 2 1 4 | 26 17 | 634 | 0.009047 | | 4 2 2 1 | 1 1 1 5 | 26 21 | 786 | 0.012678 | | 4 2 2 1 | 2 1 1 5 | 27 21 | 787 | 0.012748 | | 4 2 2 1 | 2 3 1 5 | 27 23 | 863 | -0.006666 | | 1 2 3 1 | 2 2 1 3 | 29 12 | 447 | 0.016617 | | 1 2 3 1 | 6 2 1 3 | 33 12 | 451 | -0.011786 | | 1 2 3 1 | 10 2 1 3 | 37 12 | 455 | -0.011716 | | 1 2 3 1 | 11 2 1 3 | 38 12 | 456 | -0.009699 | | 1 2 3 1 | 1 1 1 5 | 28 21 | 788 | 0.007129 | | 1 2 3 1 | 2 2 1 5 | 29 22 | 827 | -0.009923 | | 3 1 1 2 | 2 1 3 1 | 12 26 | 962 | -0.011716 | | 3 1 1 2 | 2 2 3 1 | 12 27 | 1000 | -0.009699 | | 3 1 1 2 | 2 3 4 1 | 17 28 | 1043 | 0.009047 | | 3 1 1 2 | 1 3 5 1 | 21 28 | 1047 | 0.012678 | | 3 1 1 2 | 1 4 5 1 | 21 29 | 1085 | 0.012748 | | 3 1 1 2 | 3 4 5 1 | 23 29 | 1087 | -0.006666 | | 3 1 1 2 | 1 5 5 1 | 21 30 | 1123 | 0.007129 | | 3 1 1 2 | 2 6 3 1 | 12 31 | 1152 | -0.016617 | | 3 1 1 2 | 2 6 5 1 | 22 31 | 1162 | 0.009923 | | 3 1 1 2 | 2 10 3 1 | 12 35 | 1304 | 0.011786 | | 4 1 2 2 | 2 1 1 1 | 27 26 | 977 | 0.006146 | | 4 1 2 2 | 1 3 1 1 | 26 28 | 1052 | 0.008275 | | 4 1 2 2 | 2 4 1 1 | 27 29 | 1091 | -0.006167 | | 1 1 3 2 | 4 1 1 1 | 31 26 | 981 | -0.006905 | | 1 1 3 2 | 10 4 1 1 | 37 29 | 1101 | 0.006146 | | 1 1 3 2 | 10 8 1 1 | 37 33 | 1253 | -0.006905 | | 4 1 1 1 | 2 2 2 4 | 4 35 | 2128 | -0.009394 | | 4 1 1 1 | 2 2 3 4 | 6 35 | 2130 | 0.006718 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.010547 | | 4 1 1 1 | 1 3 4 4 | 7 36 | 2151 | -0.006535 | | 4 1 1 1 | 1 5 1 4 | 1 38 | 2185 | 0.009069 | | 4 1 1 1 | 2 5 1 4 | 2 38 | 2186 | 0.009989 | | 4 1 1 1 | 1 5 3 4 | 5 38 | 2189 | -0.006962 | | 4 1 1 1 | 1 5 4 4 | 7 38 | 2191 | -0.005916 | | 4 1 1 1 | 1 5 5 4 | 9 38 | 2193 | 0.015918 | | 4 1 1 1 | 2 5 5 4 | 10 38 | 2194 | 0.008548 | | 4 1 1 1 | 1 6 2 4 | 3 39 | 2207 | -0.008667 | | 4 1 1 1 | 2 6 2 4 | 4 39 | 2208 | 0.009895 | | 4 1 1 1 | 2 9 3 4 | 6 42 | 2270 | -0.010128 | | 4 1 1 1 | 1 9 4 4 | 7 42 | 2271 | -0.008431 | | 4 1 1 1 | 2 10 1 4 | 2 43 | 2286 | 0.016358 | | 4 1 1 1 | 1 7 5 5 | 9 51 | 2453 | -0.009394 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.016969 | | 4 1 1 1 | 1 10 2 5 | 3 54 | 2507 | 0.009403 | | 4 1 1 1 | 2 10 3 5 | 6 54 | 2510 | -0.009069 | | 4 1 1 1 | 1 10 4 5 | 7 54 | 2511 | 0.009989 | | 4 1 1 1 | 2 10 5 5 | 10 54 | 2514 | 0.006962 | | 4 1 1 1 | 1 11 3 5 | 5 55 | 2529 | 0.007582 | | 4 1 1 1 | 2 11 4 5 | 8 55 | 2532 | 0.008667 | | 4 1 1 1 | 1 11 5 5 | 9 55 | 2533 | 0.009895 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.011073 | | 3 1 2 1 | 2 3 1 4 | 12 36 | 2156 | -0.007010 | | 3 1 2 1 | 1 5 1 4 | 11 38 | 2195 | -0.023432 | | 3 1 2 1 | 4 5 1 4 | 14 38 | 2198 | -0.008395 | | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.026076 | | 3 1 2 1 | 3 6 1 4 | 13 39 | 2217 | 0.027559 | | 3 1 2 1 | 5 6 1 4 | 15 39 | 2219 | 0.009144 | | 3 1 2 1 | 2 5 1 5 | 12 49 | 2416 | 0.006074 | | 3 1 2 1 | 1 7 1 5 | 11 51 | 2455 | 0.006718 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.011073 | | 3 1 2 1 | 2 8 1 5 | 12 52 | 2476 | -0.007010 | | 3 1 2 1 | 2 10 1 5 | 12 54 | 2516 | -0.005916 | | 3 1 2 1 | 4 10 1 5 | 14 54 | 2518 | 0.015918 | | 3 1 2 1 | 5 10 1 5 | 15 54 | 2519 | 0.008548 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.016969 | | 2 1 3 1 | 3 4 1 4 | 18 37 | 2182 | 0.009403 | | 2 1 3 1 | 5 5 1 4 | 20 38 | 2204 | 0.007582 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.021477 | | 2 1 3 1 | 3 6 1 4 | 18 39 | 2222 | 0.025820 | | 2 1 3 1 | 4 6 1 4 | 19 39 | 2223 | -0.007516 | | 2 1 3 1 | 5 6 1 4 | 20 39 | 2224 | 0.008279 | | 2 1 3 1 | 2 9 1 4 | 17 42 | 2281 | 0.013357 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.010547 | | 2 1 3 1 | 2 8 1 5 | 17 52 | 2481 | -0.006535 | | 2 1 3 1 | 1 10 1 5 | 16 54 | 2520 | -0.023432 | | 2 1 3 1 | 4 10 1 5 | 19 54 | 2523 | -0.008395 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.021477 | | 2 1 3 1 | 3 11 1 5 | 18 55 | 2542 | 0.025820 | | 2 1 3 1 | 4 11 1 5 | 19 55 | 2543 | -0.007516 | | 2 1 3 1 | 5 11 1 5 | 20 55 | 2544 | 0.008279 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.026076 | | 4 2 1 2 | 1 1 2 1 | 3 56 | 2547 | 0.027559 | | 4 2 1 2 | 1 1 3 1 | 5 56 | 2549 | 0.009144 | | 4 2 1 2 | 2 4 1 1 | 2 59 | 2606 | 0.016358 | | 4 2 1 2 | 1 4 4 1 | 7 59 | 2611 | 0.013357 | | 3 2 2 2 | 1 3 1 1 | 11 58 | 2595 | -0.010128 | | 3 2 2 2 | 2 3 1 1 | 12 58 | 2596 | -0.008431 | | 3 3 2 3 | 2 5 1 1 | 12 65 | 2736 | 0.006074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.005873 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9035916068 24.5879783807 2 0.9260301014 25.1985608779 3 1.1929838486 32.4627418603 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.844690149429340 @@ 4 2 -109.822251654845218 @@ 4 3 -109.555297907606018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2238 % Double Excitation Contribution (+/-): 0.2261 % / 0.5502 % ||T1||/||T2|| : 11.3060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.683642 | | 3 2 | 1 1 | 11 | | 0.683642 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.018752 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.018752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.017621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0535 % Double Excitation Contribution (+/-): 0.2565 % / 0.6900 % ||T1||/||T2|| : 10.2299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.690457 | | 3 2 | 1 1 | 11 | | -0.690457 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.022389 | | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.019537 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.019537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4048 % Double Excitation Contribution (+/-): 0.1319 % / 0.4633 % ||T1||/||T2|| : 12.9232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | -0.684817 | | 3 2 | 2 1 | 12 | | -0.684817 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 392 | -0.003369 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 429 | 0.003369 | | 3 2 1 1 | 3 2 3 3 | 13 12 | (-) 431 | -0.003633 | | 3 2 1 1 | 2 2 4 3 | 17 12 | (-) 435 | 0.004282 | | 3 2 1 1 | 4 2 4 3 | 19 12 | (-) 437 | 0.003631 | | 3 2 1 1 | 5 2 4 3 | 20 12 | (-) 438 | 0.003997 | | 3 2 1 1 | 1 2 5 3 | 21 12 | (-) 439 | 0.005961 | | 3 2 1 1 | 3 2 5 3 | 23 12 | (-) 441 | -0.004391 | | 3 2 1 1 | 2 3 3 3 | 12 13 | (-) 468 | 0.003633 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 587 | -0.004235 | | 3 2 1 1 | 2 2 3 4 | 12 17 | (-) 620 | -0.004282 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 624 | 0.004235 | | 3 2 1 1 | 2 4 3 4 | 12 19 | (-) 696 | -0.003631 | | 3 2 1 1 | 2 5 3 4 | 12 20 | (-) 734 | -0.003997 | | 3 2 1 1 | 2 1 3 5 | 12 21 | (+) 772 | -0.005118 | | 3 2 1 1 | 2 1 3 5 | 12 21 | (-) 772 | -0.005961 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.010949 | | 3 2 1 1 | 1 2 3 5 | 11 22 | (+) 809 | 0.005118 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.010949 | | 3 2 1 1 | 3 2 5 5 | 23 22 | (-) 821 | 0.004398 | | 3 2 1 1 | 2 3 3 5 | 12 23 | (-) 848 | 0.004391 | | 3 2 1 1 | 2 3 5 5 | 22 23 | (-) 858 | -0.004398 | | 4 2 2 1 | 1 1 1 5 | 26 21 | (-) 786 | 0.007042 | | 4 2 2 1 | 2 1 1 5 | 27 21 | (-) 787 | 0.005717 | | 4 2 2 1 | 2 2 1 5 | 27 22 | (-) 825 | 0.006566 | | 4 2 2 1 | 2 3 1 5 | 27 23 | (-) 863 | -0.003483 | | 1 2 3 1 | 2 2 1 3 | 29 12 | (-) 447 | -0.005787 | | 1 2 3 1 | 6 2 1 3 | 33 12 | (-) 451 | 0.004786 | | 1 2 3 1 | 10 2 1 3 | 37 12 | (+) 455 | -0.004360 | | 1 2 3 1 | 10 2 1 3 | 37 12 | (-) 455 | 0.007915 | | 1 2 3 1 | 11 2 1 3 | 38 12 | (+) 456 | -0.003132 | | 1 2 3 1 | 11 2 1 3 | 38 12 | (-) 456 | 0.005780 | | 1 2 3 1 | 4 2 1 4 | 31 17 | (-) 639 | -0.003375 | | 1 2 3 1 | 1 1 1 5 | 28 21 | (-) 788 | 0.003792 | | 1 2 3 1 | 10 2 1 5 | 37 22 | (-) 835 | -0.003915 | | 3 1 1 2 | 2 1 3 1 | 12 26 | (+) 962 | -0.004360 | | 3 1 1 2 | 2 1 3 1 | 12 26 | (-) 962 | -0.007915 | | 3 1 1 2 | 2 1 5 1 | 22 26 | (-) 972 | 0.003915 | | 3 1 1 2 | 2 2 3 1 | 12 27 | (+) 1000 | -0.003132 | | 3 1 1 2 | 2 2 3 1 | 12 27 | (-) 1000 | -0.005780 | | 3 1 1 2 | 1 3 5 1 | 21 28 | (-) 1047 | -0.007042 | | 3 1 1 2 | 1 4 5 1 | 21 29 | (-) 1085 | -0.005717 | | 3 1 1 2 | 2 4 5 1 | 22 29 | (-) 1086 | -0.006566 | | 3 1 1 2 | 3 4 5 1 | 23 29 | (-) 1087 | 0.003483 | | 3 1 1 2 | 1 5 5 1 | 21 30 | (-) 1123 | -0.003792 | | 3 1 1 2 | 2 6 3 1 | 12 31 | (-) 1152 | -0.005787 | | 3 1 1 2 | 2 8 4 1 | 17 33 | (-) 1233 | 0.003375 | | 3 1 1 2 | 2 10 3 1 | 12 35 | (-) 1304 | 0.004786 | | 4 1 2 2 | 1 6 1 1 | 26 31 | (+) 1166 | 0.004527 | | 4 1 2 2 | 2 6 1 1 | 27 31 | (+) 1167 | 0.003210 | | 1 1 3 2 | 4 6 1 1 | 31 31 | (-) 1171 | -0.003286 | | 1 1 3 2 | 2 8 1 1 | 29 33 | (+) 1245 | 0.003217 | | 1 1 3 2 | 2 8 1 1 | 29 33 | (-) 1245 | -0.003286 | | 4 1 1 1 | 2 2 2 4 | 4 35 | (+) 2128 | -0.005183 | | 4 1 1 1 | 2 2 2 4 | 4 35 | (-) 2128 | 0.005495 | | 4 1 1 1 | 2 2 3 4 | 6 35 | (+) 2130 | 0.004108 | | 4 1 1 1 | 2 2 3 4 | 6 35 | (-) 2130 | -0.004423 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.005549 | | 4 1 1 1 | 2 3 4 4 | 8 36 | (-) 2152 | 0.004423 | | 4 1 1 1 | 1 5 1 4 | 1 38 | (+) 2185 | -0.003687 | | 4 1 1 1 | 1 5 1 4 | 1 38 | (-) 2185 | -0.004452 | | 4 1 1 1 | 2 5 1 4 | 2 38 | (+) 2186 | 0.004157 | | 4 1 1 1 | 2 5 1 4 | 2 38 | (-) 2186 | -0.004902 | | 4 1 1 1 | 1 5 3 4 | 5 38 | (-) 2189 | 0.003422 | | 4 1 1 1 | 1 5 5 4 | 9 38 | (+) 2193 | 0.003296 | | 4 1 1 1 | 1 5 5 4 | 9 38 | (-) 2193 | -0.007767 | | 4 1 1 1 | 2 5 5 4 | 10 38 | (-) 2194 | -0.004131 | | 4 1 1 1 | 1 6 1 4 | 1 39 | (+) 2205 | -0.003916 | | 4 1 1 1 | 1 6 2 4 | 3 39 | (-) 2207 | 0.004229 | | 4 1 1 1 | 2 6 2 4 | 4 39 | (+) 2208 | 0.003493 | | 4 1 1 1 | 2 6 2 4 | 4 39 | (-) 2208 | -0.004857 | | 4 1 1 1 | 2 9 3 4 | 6 42 | (-) 2270 | 0.004399 | | 4 1 1 1 | 1 9 4 4 | 7 42 | (-) 2271 | 0.004008 | | 4 1 1 1 | 2 10 1 4 | 2 43 | (-) 2286 | -0.004755 | | 4 1 1 1 | 1 7 5 5 | 9 51 | (+) 2453 | -0.005183 | | 4 1 1 1 | 1 7 5 5 | 9 51 | (-) 2453 | 0.005495 | | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.009949 | | 4 1 1 1 | 1 10 2 5 | 3 54 | (-) 2507 | -0.004622 | | 4 1 1 1 | 2 10 3 5 | 6 54 | (+) 2510 | 0.003687 | | 4 1 1 1 | 2 10 3 5 | 6 54 | (-) 2510 | 0.004452 | | 4 1 1 1 | 1 10 4 5 | 7 54 | (+) 2511 | 0.004157 | | 4 1 1 1 | 1 10 4 5 | 7 54 | (-) 2511 | -0.004902 | | 4 1 1 1 | 2 10 5 5 | 10 54 | (-) 2514 | -0.003422 | | 4 1 1 1 | 1 11 3 5 | 5 55 | (-) 2529 | -0.003602 | | 4 1 1 1 | 2 11 3 5 | 6 55 | (+) 2530 | -0.003916 | | 4 1 1 1 | 2 11 4 5 | 8 55 | (-) 2532 | -0.004229 | | 4 1 1 1 | 1 11 5 5 | 9 55 | (+) 2533 | 0.003493 | | 4 1 1 1 | 1 11 5 5 | 9 55 | (-) 2533 | -0.004857 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.006143 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.005719 | | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.006796 | | 3 1 2 1 | 3 3 1 4 | 13 36 | (+) 2157 | -0.005628 | | 3 1 2 1 | 3 3 1 4 | 13 36 | (-) 2157 | 0.004138 | | 3 1 2 1 | 1 5 1 4 | 11 38 | (+) 2195 | -0.009812 | | 3 1 2 1 | 1 5 1 4 | 11 38 | (-) 2195 | 0.011435 | | 3 1 2 1 | 4 5 1 4 | 14 38 | (-) 2198 | 0.004095 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.012340 | | 3 1 2 1 | 3 6 1 4 | 13 39 | (-) 2217 | -0.012107 | | 3 1 2 1 | 5 6 1 4 | 15 39 | (-) 2219 | -0.003994 | | 3 1 2 1 | 1 7 1 5 | 11 51 | (+) 2455 | 0.004108 | | 3 1 2 1 | 1 7 1 5 | 11 51 | (-) 2455 | -0.004423 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.005719 | | 3 1 2 1 | 3 8 1 5 | 13 52 | (-) 2477 | 0.004138 | | 3 1 2 1 | 4 10 1 5 | 14 54 | (+) 2518 | 0.003296 | | 3 1 2 1 | 4 10 1 5 | 14 54 | (-) 2518 | -0.007767 | | 3 1 2 1 | 5 10 1 5 | 15 54 | (-) 2519 | -0.004131 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.009949 | | 2 1 3 1 | 3 4 1 4 | 18 37 | (-) 2182 | -0.004622 | | 2 1 3 1 | 5 5 1 4 | 20 38 | (-) 2204 | -0.003602 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.010115 | | 2 1 3 1 | 3 6 1 4 | 18 39 | (+) 2222 | 0.004826 | | 2 1 3 1 | 3 6 1 4 | 18 39 | (-) 2222 | -0.011250 | | 2 1 3 1 | 4 6 1 4 | 19 39 | (+) 2223 | -0.003179 | | 2 1 3 1 | 4 6 1 4 | 19 39 | (-) 2223 | 0.003457 | | 2 1 3 1 | 5 6 1 4 | 20 39 | (-) 2224 | -0.003561 | | 2 1 3 1 | 2 9 1 4 | 17 42 | (-) 2281 | -0.003303 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.006143 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.005549 | | 2 1 3 1 | 3 8 1 5 | 18 52 | (-) 2482 | 0.004423 | | 2 1 3 1 | 1 10 1 5 | 16 54 | (+) 2520 | -0.009812 | | 2 1 3 1 | 1 10 1 5 | 16 54 | (-) 2520 | 0.011435 | | 2 1 3 1 | 4 10 1 5 | 19 54 | (-) 2523 | 0.004095 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.006796 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.010115 | | 2 1 3 1 | 3 11 1 5 | 18 55 | (-) 2542 | -0.011250 | | 2 1 3 1 | 4 11 1 5 | 19 55 | (-) 2543 | 0.003457 | | 2 1 3 1 | 5 11 1 5 | 20 55 | (-) 2544 | -0.003561 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.012340 | | 4 2 1 2 | 1 1 2 1 | 3 56 | (-) 2547 | -0.012107 | | 4 2 1 2 | 1 1 3 1 | 5 56 | (-) 2549 | -0.003994 | | 4 2 1 2 | 1 4 1 1 | 1 59 | (+) 2605 | 0.005628 | | 4 2 1 2 | 2 4 1 1 | 2 59 | (+) 2606 | -0.004826 | | 4 2 1 2 | 2 4 1 1 | 2 59 | (-) 2606 | -0.004755 | | 4 2 1 2 | 1 4 4 1 | 7 59 | (-) 2611 | -0.003303 | | 3 2 2 2 | 1 3 1 1 | 11 58 | (-) 2595 | 0.004399 | | 3 2 2 2 | 2 3 1 1 | 12 58 | (-) 2596 | 0.004008 | | 4 3 1 3 | 1 2 4 1 | 7 62 | (+) 2671 | 0.003179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.003086 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -110.7482817561970165 Iter. 1: Coupled cluster CCSD energy : -110.7584329177632867 Iter. 2: Coupled cluster CCSD energy : -110.7617695179053499 Iter. 3: Coupled cluster CCSD energy : -110.7617505334449248 Iter. 4: Coupled cluster CCSD energy : -110.7617586257706677 Iter. 5: Coupled cluster CCSD energy : -110.7617592578111356 Iter. 6: Coupled cluster CCSD energy : -110.7617590275393695 Iter. 7: Coupled cluster CCSD energy : -110.7617591290386656 Iter. 8: Coupled cluster CCSD energy : -110.7617591201900353 CCSD energy converged to within 0.10D-07 is -110.761759120190 Final 2-norm of the CC vector function: 5.81649555D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -110.5230078900 Total RSTAR energy: -110.7482817562 Total CCSD energy: -110.7617591202 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5497419823 14.9592402966 2 0.7502848363 20.4162889464 3 0.7890128121 21.4701307772 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.212017137893781 @@ 1 2 -110.011474283927598 @@ 1 3 -109.972746308068551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0862 % Double Excitation Contribution : 3.9138 % ||T1||/||T2|| : 4.9548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.977480 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.108628 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.061271 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.064461 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.064461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.196047 Printed all double excitations greater than 0.039567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0498 % Double Excitation Contribution : 2.9502 % ||T1||/||T2|| : 5.7355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.505407 | | 1 1 | 2 5 | 46 | | 0.831287 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.034625 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.076357 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.038794 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.038794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197028 Printed all double excitations greater than 0.034352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5083 % Double Excitation Contribution : 3.4917 % ||T1||/||T2|| : 5.2573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.827111 | | 1 1 | 2 5 | 46 | | -0.496428 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.055825 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.048101 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.048668 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.042603 | | 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.039816 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.042603 | | 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.039816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196477 Printed all double excitations greater than 0.037372 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5299163966 14.4197586667 2 0.6284219764 17.1002318465 3 0.7297955453 19.8587469768 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.231842723603918 @@ 1 2 -110.133337143763470 @@ 1 3 -110.031963574930487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0382 % Double Excitation Contribution (+/-): 0.1550 % / 0.8068 % ||T1||/||T2|| : 10.1474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.991544 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.044491 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.029350 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.032558 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.032558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6349 % Double Excitation Contribution (+/-): 0.0600 % / 0.3051 % ||T1||/||T2|| : 16.5196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.989094 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.016190 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.016429 | | 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | 0.012214 | | 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | -0.012701 | | 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | -0.012701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199635 Printed all double excitations greater than 0.012085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9735 % Double Excitation Contribution (+/-): 0.3029 % / 0.7236 % ||T1||/||T2|| : 9.8192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.971189 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | 0.022270 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.021001 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.025928 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.026092 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.023249 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.026092 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.023249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020263 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4852351031 13.2039188237 2 0.7143778926 19.4392113064 3 0.8089106654 22.0115789080 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.276524017051514 @@ 2 2 -110.047381227599416 @@ 2 3 -109.952848454781801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7906 % Double Excitation Contribution : 4.2094 % ||T1||/||T2|| : 4.7703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.974727 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.052199 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.131677 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.066288 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.047555 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | -0.045875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.195745 Printed all double excitations greater than 0.041034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1549 % Double Excitation Contribution : 3.8451 % ||T1||/||T2|| : 5.0007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.965547 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.056855 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.074485 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.050867 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.058531 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.047553 | | 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.044122 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.055187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196117 Printed all double excitations greater than 0.039218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1522 % Double Excitation Contribution : 2.8478 % ||T1||/||T2|| : 5.8408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.974732 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.065005 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.038313 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.039988 | | 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | -0.045642 | | 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.034759 | | 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.041541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197132 Printed all double excitations greater than 0.033751 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4147263392 11.2852777566 2 0.6927509688 18.8507127729 3 0.7461346367 20.3033562715 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.347032781038337 @@ 2 2 -110.069008151423816 @@ 2 3 -110.015624483493511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3832 % Double Excitation Contribution (+/-): 0.0801 % / 0.5367 % ||T1||/||T2|| : 12.6935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.978964 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.038090 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.022532 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.021209 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.022898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7874 % Double Excitation Contribution (+/-): 0.3033 % / 0.9093 % ||T1||/||T2|| : 9.0258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.965807 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.030021 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.024293 | | 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.023129 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.022060 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.029168 | | 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.023627 | | 1 1 2 1 | 1 5 1 3 | 26 27 | (-) 1014 | -0.022606 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.025945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3140 % Double Excitation Contribution (+/-): 0.1165 % / 0.5695 % ||T1||/||T2|| : 12.0322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.965115 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.024805 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.022187 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.023837 | | 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.016735 | | 2 1 1 1 | 5 7 1 4 | 5 40 | (-) 1487 | 0.017243 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.016565 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4852351031 13.2039188237 2 0.7143778926 19.4392113064 3 0.8089106654 22.0115789080 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.276524017051514 @@ 3 2 -110.047381227599416 @@ 3 3 -109.952848454781815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7906 % Double Excitation Contribution : 4.2094 % ||T1||/||T2|| : 4.7703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.974727 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.052199 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.131677 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.066288 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.045875 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | -0.047555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.195745 Printed all double excitations greater than 0.041034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1549 % Double Excitation Contribution : 3.8451 % ||T1||/||T2|| : 5.0007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.965547 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.056855 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.058531 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.047553 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.074485 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.050867 | | 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.044122 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.055187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196117 Printed all double excitations greater than 0.039218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1522 % Double Excitation Contribution : 2.8478 % ||T1||/||T2|| : 5.8408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.974732 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.065005 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.038313 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.039988 | | 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.034759 | | 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | -0.045642 | | 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.041541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197132 Printed all double excitations greater than 0.033751 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4147263392 11.2852777566 2 0.6927509688 18.8507127729 3 0.7461346367 20.3033562715 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.347032781038337 @@ 3 2 -110.069008151423816 @@ 3 3 -110.015624483493511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3832 % Double Excitation Contribution (+/-): 0.0801 % / 0.5367 % ||T1||/||T2|| : 12.6935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.978964 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.038090 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.022532 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.022898 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.021209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7874 % Double Excitation Contribution (+/-): 0.3033 % / 0.9093 % ||T1||/||T2|| : 9.0258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.965807 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.030021 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.029168 | | 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.023627 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.024293 | | 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.023129 | | 4 1 2 1 | 1 5 1 3 | 26 27 | (-) 1014 | -0.022606 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.025945 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.022060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3140 % Double Excitation Contribution (+/-): 0.1165 % / 0.5695 % ||T1||/||T2|| : 12.0322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.965115 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.024805 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.022187 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.023837 | | 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.016735 | | 3 1 1 1 | 5 7 2 4 | 10 40 | (-) 1492 | 0.017243 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.019289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.016565 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9177087576 24.9721255949 2 0.9233685968 25.1261376558 3 1.1481589885 31.2429953713 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.844050362627470 @@ 4 2 -109.838390523356551 @@ 4 3 -109.613600131650742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0547 % Double Excitation Contribution : 6.9453 % ||T1||/||T2|| : 3.6604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.671547 | | 3 2 | 1 1 | 11 | | 0.671547 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.159576 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.062532 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.062532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192930 Printed all double excitations greater than 0.052708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4617 % Double Excitation Contribution : 3.5383 % ||T1||/||T2|| : 5.2213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.682066 | | 3 2 | 1 1 | 11 | | 0.682066 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.051497 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.051497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196430 Printed all double excitations greater than 0.037621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4005 % Double Excitation Contribution : 90.5995 % ||T1||/||T2|| : 0.3221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.129657 | | 3 2 | 1 1 | 11 | | 0.129657 | | 4 1 | 1 5 | 9 | | 0.239990 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.861701 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.212258 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.212258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.061320 Printed all double excitations greater than 0.190368 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9004131830 24.5014890697 2 0.9148370610 24.8939827571 3 1.1278767997 30.6910889395 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.861345937213287 @@ 4 2 -109.846922059161955 @@ 4 3 -109.633882320440264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0032 % Double Excitation Contribution (+/-): 0.2194 % / 0.7775 % ||T1||/||T2|| : 9.9658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.683222 | | 3 2 | 1 1 | 11 | | 0.683222 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.025528 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.025528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6659 % Double Excitation Contribution (+/-): 0.2538 % / 2.0803 % ||T1||/||T2|| : 6.4687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.684898 | | 3 2 | 1 1 | 11 | | -0.684898 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.094884 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.034309 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.034309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.197652 Printed all double excitations greater than 0.030555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4216 % Double Excitation Contribution (+/-): 0.6564 % / 84.9220 % ||T1||/||T2|| : 0.4105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.262038 | | 3 2 | 1 1 | 11 | | -0.262038 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.844313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9221 Printed all single excitations greater than 0.075952 Printed all double excitations greater than 0.185017 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -110.7617591201900353 Iter. 1: Coupled cluster CC3 energy : -110.7654109249732528 Iter. 2: Coupled cluster CC3 energy : -110.7655291079662163 Iter. 3: Coupled cluster CC3 energy : -110.7656110072193059 Iter. 4: Coupled cluster CC3 energy : -110.7656164788183872 Iter. 5: Coupled cluster CC3 energy : -110.7656153640572398 Iter. 6: Coupled cluster CC3 energy : -110.7656153956336311 Iter. 7: Coupled cluster CC3 energy : -110.7656154126734549 Iter. 8: Coupled cluster CC3 energy : -110.7656154125960200 CC3 energy converged to within 0.10D-07 is -110.765615412596 Final 2-norm of the CC vector function: 1.87012222D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -110.5230078900 Total RSTAR energy: -110.7617591202 Total CC3 energy: -110.7656154126 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.789013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5503304624 14.9752536554 2 0.7496531992 20.3991012264 3 0.7898405903 21.4926557665 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.215284950174635 @@ 1 2 -110.015962213443359 @@ 1 3 -109.975774822323729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5430 % Double Excitation Contribution : 4.4570 % ||T1||/||T2|| : 4.6300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.974705 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.045070 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.115742 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.063471 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.069160 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.069160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.195492 Printed all double excitations greater than 0.042223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6731 % Double Excitation Contribution : 3.3269 % ||T1||/||T2|| : 5.3906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.475728 | | 1 1 | 2 5 | 46 | | 0.846762 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.037907 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.079399 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.045175 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.045175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196645 Printed all double excitations greater than 0.036480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7449 % Double Excitation Contribution : 4.2551 % ||T1||/||T2|| : 4.7436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.832446 | | 1 1 | 2 5 | 46 | | -0.478868 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.065780 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.057618 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.048201 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.050982 | | 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.043239 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.050982 | | 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.043239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195699 Printed all double excitations greater than 0.041256 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= 0.789841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.550331 14.975258 2 0.749653 20.399102 3 0.789842 21.492684 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -109.975773770636593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5430 % Double Excitation Contribution : 4.4570 % ||T1||/||T2|| : 4.6300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.974705 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.045070 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.115742 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.063471 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.069160 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.069160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.195492 Printed all double excitations greater than 0.042223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6731 % Double Excitation Contribution : 3.3269 % ||T1||/||T2|| : 5.3906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.475715 | | 1 1 | 2 5 | 46 | | 0.846770 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.037906 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.079399 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.045175 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.045175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196645 Printed all double excitations greater than 0.036479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7449 % Double Excitation Contribution : 4.2551 % ||T1||/||T2|| : 4.7435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.832451 | | 1 1 | 2 5 | 46 | | -0.478858 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.065781 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.057618 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.048200 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.050983 | | 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.043239 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.050983 | | 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.043239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195699 Printed all double excitations greater than 0.041256 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= 0.749653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.550336 14.975403 2 0.749667 20.399484 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -110.015948140855954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5489 % Double Excitation Contribution : 4.4511 % ||T1||/||T2|| : 4.6332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.974735 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.044993 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.115656 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.063456 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.069112 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.069112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.195498 Printed all double excitations greater than 0.042195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6772 % Double Excitation Contribution : 3.3228 % ||T1||/||T2|| : 5.3940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.475795 | | 1 1 | 2 5 | 46 | | 0.846749 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.037842 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.079381 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.045134 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.045134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196649 Printed all double excitations greater than 0.036457 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.550336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.550356 14.975947 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -110.215259459104260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5792 % Double Excitation Contribution : 4.4208 % ||T1||/||T2|| : 4.6498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.974893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.044589 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.115219 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.063360 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.068873 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.068873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.195529 Printed all double excitations greater than 0.042051 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.729796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5307779112 14.4432016706 2 0.6290831671 17.1182237588 3 0.7319173036 19.9164829591 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.234837501440481 @@ 1 2 -110.136532245538746 @@ 1 3 -110.033698108963279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9169 % Double Excitation Contribution (+/-): 0.1744 % / 0.9087 % ||T1||/||T2|| : 9.5566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.990863 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.047101 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.031040 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.034789 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.034789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5983 % Double Excitation Contribution (+/-): 0.0668 % / 0.3349 % ||T1||/||T2|| : 15.7464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.988937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.017354 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.016899 | | 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | -0.013313 | | 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | -0.013313 | | 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.012757 | | 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.012757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199598 Printed all double excitations greater than 0.012676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7559 % Double Excitation Contribution (+/-): 0.3736 % / 0.8705 % ||T1||/||T2|| : 8.9095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.969617 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | 0.023108 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.024663 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.030238 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.023564 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.030226 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.024731 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.023564 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.030226 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.024731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022308 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= 0.731917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530779 14.443235 2 0.629084 17.118234 3 0.731922 19.916605 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -110.033693616755542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9169 % Double Excitation Contribution (+/-): 0.1744 % / 0.9087 % ||T1||/||T2|| : 9.5566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.990863 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.047101 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.031040 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.034789 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.034789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5983 % Double Excitation Contribution (+/-): 0.0668 % / 0.3349 % ||T1||/||T2|| : 15.7464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.988937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.017354 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.016899 | | 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | -0.013313 | | 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | -0.013313 | | 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.012757 | | 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.012757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199598 Printed all double excitations greater than 0.012676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7559 % Double Excitation Contribution (+/-): 0.3736 % / 0.8705 % ||T1||/||T2|| : 8.9095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.969617 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | 0.023108 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.024663 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.030238 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.023564 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.030226 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.024731 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.023564 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.030226 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.024731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022308 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= 0.629084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530781 14.443290 2 0.629082 17.118199 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -110.136533160239068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9198 % Double Excitation Contribution (+/-): 0.1739 % / 0.9063 % ||T1||/||T2|| : 9.5694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.990881 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.047033 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030996 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.034738 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.034738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5991 % Double Excitation Contribution (+/-): 0.0666 % / 0.3344 % ||T1||/||T2|| : 15.7614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.988941 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.017325 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.016890 | | 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | -0.013302 | | 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | -0.013302 | | 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.012746 | | 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.012746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199599 Printed all double excitations greater than 0.012664 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.530781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530791 14.443568 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -110.234824041718454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9230 % Double Excitation Contribution (+/-): 0.1734 % / 0.9036 % ||T1||/||T2|| : 9.5838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.990898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.046950 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030951 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.034682 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.034682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.020756 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.808911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4854051293 13.2085454696 2 0.7156501741 19.4738318467 3 0.8076645506 21.9776703983 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.280210283340807 @@ 2 2 -110.049965238519235 @@ 2 3 -109.957950862025356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3475 % Double Excitation Contribution : 4.6525 % ||T1||/||T2|| : 4.5270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972494 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.059173 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137753 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068180 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.050793 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | -0.049172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195292 Printed all double excitations greater than 0.043139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2371 % Double Excitation Contribution : 4.7629 % ||T1||/||T2|| : 4.4716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.960794 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.067254 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.086326 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.054551 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.069151 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051266 | | 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.045923 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.065314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195179 Printed all double excitations greater than 0.043648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7817 % Double Excitation Contribution : 3.2183 % ||T1||/||T2|| : 5.4838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.973079 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.072049 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.041527 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.041192 | | 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | -0.047764 | | 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.037694 | | 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.044245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196755 Printed all double excitations greater than 0.035879 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= 0.807665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485405 13.208548 2 0.715649 19.473795 3 0.807665 21.977694 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -109.957949982702857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3475 % Double Excitation Contribution : 4.6525 % ||T1||/||T2|| : 4.5270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972494 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.059173 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137753 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068180 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.050793 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | -0.049172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195292 Printed all double excitations greater than 0.043139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2371 % Double Excitation Contribution : 4.7629 % ||T1||/||T2|| : 4.4716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.960794 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.067254 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.086326 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.054551 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.069151 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051266 | | 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.045923 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.065314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195179 Printed all double excitations greater than 0.043648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7817 % Double Excitation Contribution : 3.2183 % ||T1||/||T2|| : 5.4838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.973079 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.072049 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.041527 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.041192 | | 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | -0.047764 | | 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.037694 | | 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.044245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196755 Printed all double excitations greater than 0.035879 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= 0.715649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485418 13.208907 2 0.715613 19.472822 Converged root to diff. 0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -110.050002338594695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3596 % Double Excitation Contribution : 4.6404 % ||T1||/||T2|| : 4.5332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.058953 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137583 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068142 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.050710 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | -0.049087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195304 Printed all double excitations greater than 0.043083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2648 % Double Excitation Contribution : 4.7352 % ||T1||/||T2|| : 4.4854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.960939 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.066917 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.085979 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.054472 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.068824 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051185 | | 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.045893 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.064989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195207 Printed all double excitations greater than 0.043521 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485452 13.209823 Converged root to diff. -0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -110.280163352333574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3867 % Double Excitation Contribution : 4.6133 % ||T1||/||T2|| : 4.5471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972698 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.058465 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137200 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068054 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.050523 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | -0.048896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195332 Printed all double excitations greater than 0.042957 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.746135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4153912276 11.3033702921 2 0.6940863771 18.8870510833 3 0.7449510398 20.2711489627 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.350224184979709 @@ 2 2 -110.071529035452897 @@ 2 3 -110.020664372754979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3258 % Double Excitation Contribution (+/-): 0.0877 % / 0.5865 % ||T1||/||T2|| : 12.1374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.978578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039611 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023228 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.022403 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.024312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5075 % Double Excitation Contribution (+/-): 0.3760 % / 1.1165 % ||T1||/||T2|| : 8.1240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.963958 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.035406 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.028632 | | 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.024787 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.026428 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.034336 | | 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025463 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.030581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2343 % Double Excitation Contribution (+/-): 0.1315 % / 0.6342 % ||T1||/||T2|| : 11.3844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.964232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.027094 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.022828 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.024637 | | 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.017954 | | 2 1 1 1 | 5 7 1 4 | 5 40 | (-) 1487 | 0.017755 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.020711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.017500 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= 0.744951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415391 11.303363 2 0.694084 18.886978 3 0.744951 20.271161 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -110.020663924948508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3258 % Double Excitation Contribution (+/-): 0.0877 % / 0.5865 % ||T1||/||T2|| : 12.1374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.978578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039611 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023228 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.022403 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.024312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5075 % Double Excitation Contribution (+/-): 0.3760 % / 1.1165 % ||T1||/||T2|| : 8.1241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.963958 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.035406 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.028632 | | 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.024787 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.026428 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.034336 | | 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025463 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.030581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2343 % Double Excitation Contribution (+/-): 0.1315 % / 0.6342 % ||T1||/||T2|| : 11.3844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.964232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.027094 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.022828 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.024637 | | 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.017954 | | 2 1 1 1 | 5 7 1 4 | 5 40 | (-) 1487 | 0.017755 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.020711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.017500 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= 0.694084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415396 11.303490 2 0.694064 18.886442 Converged root to diff. 0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -110.071551409295196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3265 % Double Excitation Contribution (+/-): 0.0876 % / 0.5859 % ||T1||/||T2|| : 12.1440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.978584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039591 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023222 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.022386 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.024295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5117 % Double Excitation Contribution (+/-): 0.3749 % / 1.1135 % ||T1||/||T2|| : 8.1356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.963993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.035318 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.028562 | | 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.024764 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.026357 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.034256 | | 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025439 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.030527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024400 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415422 11.304200 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -110.350193686072458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3306 % Double Excitation Contribution (+/-): 0.0871 % / 0.5824 % ||T1||/||T2|| : 12.1810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.978618 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039466 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023182 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.022303 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.024202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016364 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.808911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4854051293 13.2085454696 2 0.7156501741 19.4738318467 3 0.8076645506 21.9776703983 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.280210283340807 @@ 3 2 -110.049965238519235 @@ 3 3 -109.957950862025356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3475 % Double Excitation Contribution : 4.6525 % ||T1||/||T2|| : 4.5270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972494 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.059173 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137753 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068180 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.049172 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | -0.050793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195292 Printed all double excitations greater than 0.043139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2371 % Double Excitation Contribution : 4.7629 % ||T1||/||T2|| : 4.4716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.960794 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.067254 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.069151 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051266 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.086326 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.054551 | | 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.045923 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.065314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195179 Printed all double excitations greater than 0.043648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7817 % Double Excitation Contribution : 3.2183 % ||T1||/||T2|| : 5.4838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.973079 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.072049 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.041527 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.041192 | | 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.037694 | | 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | -0.047764 | | 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.044245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196755 Printed all double excitations greater than 0.035879 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= 0.807665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485405 13.208548 2 0.715649 19.473795 3 0.807665 21.977694 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -109.957949982702857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3475 % Double Excitation Contribution : 4.6525 % ||T1||/||T2|| : 4.5270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972494 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.059173 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137753 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068180 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.049172 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | -0.050793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195292 Printed all double excitations greater than 0.043139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2371 % Double Excitation Contribution : 4.7629 % ||T1||/||T2|| : 4.4716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.960794 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.067254 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.069151 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051266 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.086326 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.054551 | | 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.045923 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.065314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195179 Printed all double excitations greater than 0.043648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7817 % Double Excitation Contribution : 3.2183 % ||T1||/||T2|| : 5.4838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.973079 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.072049 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.041527 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.041192 | | 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.037694 | | 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | -0.047764 | | 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.044245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196755 Printed all double excitations greater than 0.035879 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= 0.715649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485418 13.208907 2 0.715613 19.472822 Converged root to diff. 0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -110.050002338594695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3596 % Double Excitation Contribution : 4.6404 % ||T1||/||T2|| : 4.5332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.058953 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137583 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068142 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.049087 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | -0.050710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195304 Printed all double excitations greater than 0.043083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2648 % Double Excitation Contribution : 4.7352 % ||T1||/||T2|| : 4.4854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.960939 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.066917 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.068824 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051185 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.085979 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.054472 | | 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.045893 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.064989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195207 Printed all double excitations greater than 0.043521 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485452 13.209823 Converged root to diff. -0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -110.280163352333574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3867 % Double Excitation Contribution : 4.6133 % ||T1||/||T2|| : 4.5471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972698 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.058465 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137200 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068054 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.048896 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | -0.050523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195332 Printed all double excitations greater than 0.042957 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.746135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4153912276 11.3033702921 2 0.6940863771 18.8870510833 3 0.7449510398 20.2711489627 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.350224184979695 @@ 3 2 -110.071529035452897 @@ 3 3 -110.020664372754979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3258 % Double Excitation Contribution (+/-): 0.0877 % / 0.5865 % ||T1||/||T2|| : 12.1374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.978578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039611 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023228 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024312 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.022403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5075 % Double Excitation Contribution (+/-): 0.3760 % / 1.1165 % ||T1||/||T2|| : 8.1240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.963958 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.035406 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.034336 | | 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025463 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.028632 | | 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.024787 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.030581 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.026428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2343 % Double Excitation Contribution (+/-): 0.1315 % / 0.6342 % ||T1||/||T2|| : 11.3844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.964232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.027094 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.022828 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.024637 | | 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.017954 | | 3 1 1 1 | 5 7 2 4 | 10 40 | (-) 1492 | 0.017755 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.020711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.017500 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= 0.744951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415391 11.303363 2 0.694084 18.886978 3 0.744951 20.271161 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -110.020663924948508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3258 % Double Excitation Contribution (+/-): 0.0877 % / 0.5865 % ||T1||/||T2|| : 12.1374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.978578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039611 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023228 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024312 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.022403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5075 % Double Excitation Contribution (+/-): 0.3760 % / 1.1165 % ||T1||/||T2|| : 8.1241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.963958 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.035406 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.034336 | | 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025463 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.028632 | | 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.024787 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.030581 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.026428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2343 % Double Excitation Contribution (+/-): 0.1315 % / 0.6342 % ||T1||/||T2|| : 11.3844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.964232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.027094 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.022828 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.024637 | | 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.017954 | | 3 1 1 1 | 5 7 2 4 | 10 40 | (-) 1492 | 0.017755 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.020711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.017500 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= 0.694084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415396 11.303490 2 0.694064 18.886442 Converged root to diff. 0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -110.071551409295196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3265 % Double Excitation Contribution (+/-): 0.0876 % / 0.5859 % ||T1||/||T2|| : 12.1440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.978584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039591 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023222 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024295 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.022386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5117 % Double Excitation Contribution (+/-): 0.3749 % / 1.1135 % ||T1||/||T2|| : 8.1356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.963993 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.035318 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.034256 | | 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025439 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.028562 | | 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.024764 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.030527 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.026357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024400 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415422 11.304200 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -110.350193686072458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3306 % Double Excitation Contribution (+/-): 0.0871 % / 0.5824 % ||T1||/||T2|| : 12.1810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.978618 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039466 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023182 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024202 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.022303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016364 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.148159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9145522841 24.8862335837 2 0.9236416791 25.1335686031 3 1.0810398735 29.4165913450 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.851063128460225 @@ 4 2 -109.841973733467597 @@ 4 3 -109.684575539061811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0727 % Double Excitation Contribution : 10.9273 % ||T1||/||T2|| : 2.8551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.656656 | | 3 2 | 1 1 | 11 | | 0.656656 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.230735 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.078080 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.078080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.188757 Printed all double excitations greater than 0.066113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7208 % Double Excitation Contribution : 4.2792 % ||T1||/||T2|| : 4.7296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.679429 | | 3 2 | 1 1 | 11 | | 0.679429 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.041863 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.041863 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.059489 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.059489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.195674 Printed all double excitations greater than 0.041372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6592 % Double Excitation Contribution : 90.3408 % ||T1||/||T2|| : 0.3270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.180567 | | 3 2 | 1 1 | 11 | | 0.180567 | | 4 1 | 1 5 | 9 | | 0.173149 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.869127 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.190790 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.190790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.062159 Printed all double excitations greater than 0.190096 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= 1.081040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.914660 24.889167 2 0.923631 25.133284 3 1.082431 29.454453 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= 1.082431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.914659 24.889125 2 0.923632 25.133307 3 1.082403 29.453688 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -109.683212256305083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1991 % Double Excitation Contribution : 10.8009 % ||T1||/||T2|| : 2.8738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.657133 | | 3 2 | 1 1 | 11 | | 0.657133 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.228625 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.077700 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.077700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.188891 Printed all double excitations greater than 0.065729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7371 % Double Excitation Contribution : 4.2629 % ||T1||/||T2|| : 4.7390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.679494 | | 3 2 | 1 1 | 11 | | 0.679494 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.041789 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.041789 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.059307 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.059307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195691 Printed all double excitations greater than 0.041293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5848 % Double Excitation Contribution : 90.4152 % ||T1||/||T2|| : 0.3256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.178992 | | 3 2 | 1 1 | 11 | | 0.178992 | | 4 1 | 1 5 | 9 | | 0.174318 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.869096 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.191660 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.191660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.061919 Printed all double excitations greater than 0.190174 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= 0.923632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.914887 24.895332 2 0.923618 25.132927 Converged root to diff. 0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -109.841997297421017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4718 % Double Excitation Contribution : 10.5282 % ||T1||/||T2|| : 2.9152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.658156 | | 3 2 | 1 1 | 11 | | 0.658156 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.224004 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.076852 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.076852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.189179 Printed all double excitations greater than 0.064894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7755 % Double Excitation Contribution : 4.2245 % ||T1||/||T2|| : 4.7615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.679627 | | 3 2 | 1 1 | 11 | | 0.679627 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.041516 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.041516 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.058882 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.058882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.195730 Printed all double excitations greater than 0.041107 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.914887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.914899 24.895667 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -109.850716474530259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4847 % Double Excitation Contribution : 10.5153 % ||T1||/||T2|| : 2.9172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.658207 | | 3 2 | 1 1 | 11 | | 0.658207 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.223794 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.076817 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.076817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.189193 Printed all double excitations greater than 0.064854 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.127877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9012950291 24.5254853240 2 0.9103014533 24.7705625924 3 1.0585227780 28.8038700077 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.864320383474436 @@ 4 2 -109.855313959304866 @@ 4 3 -109.707092634576398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7931 % Double Excitation Contribution (+/-): 0.2712 % / 0.9357 % ||T1||/||T2|| : 9.0475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.682533 | | 3 2 | 1 1 | 11 | | 0.682533 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.029392 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.029392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9084 % Double Excitation Contribution (+/-): 0.3211 % / 3.7705 % ||T1||/||T2|| : 4.8415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.678585 | | 3 2 | 1 1 | 11 | | -0.678585 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.146892 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.044801 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.044801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195866 Printed all double excitations greater than 0.040455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.7966 % Double Excitation Contribution (+/-): 0.7698 % / 71.4336 % ||T1||/||T2|| : 0.6205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.364259 | | 3 2 | 1 1 | 11 | | -0.364259 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.774442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.105445 Printed all double excitations greater than 0.169945 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= 1.058523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.901272 24.524860 2 0.910463 24.774970 3 1.059971 28.843283 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= 1.059971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.901274 24.524922 2 0.910462 24.774937 3 1.059942 28.842485 Converged root to diff. 0.000029 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -109.705673577942633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7981 % Double Excitation Contribution (+/-): 0.2699 % / 0.9320 % ||T1||/||T2|| : 9.0663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.682557 | | 3 2 | 1 1 | 11 | | 0.682557 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.029305 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.029305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9705 % Double Excitation Contribution (+/-): 0.3193 % / 3.7101 % ||T1||/||T2|| : 4.8803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.678809 | | 3 2 | 1 1 | 11 | | -0.678809 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.145245 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.044528 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.044528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195929 Printed all double excitations greater than 0.040147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3605 % Double Excitation Contribution (+/-): 0.7701 % / 71.8694 % ||T1||/||T2|| : 0.6137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.361390 | | 3 2 | 1 1 | 11 | | -0.361390 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.776631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.104615 Printed all double excitations greater than 0.170458 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= 0.910462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.901236 24.523877 2 0.910772 24.783379 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= 0.910772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.901236 24.523889 2 0.910773 24.783385 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -109.854842743024747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8084 % Double Excitation Contribution (+/-): 0.2673 % / 0.9243 % ||T1||/||T2|| : 9.1062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.682590 | | 3 2 | 1 1 | 11 | | 0.682590 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.029112 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.029112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0929 % Double Excitation Contribution (+/-): 0.3158 % / 3.5913 % ||T1||/||T2|| : 4.9593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.679237 | | 3 2 | 1 1 | 11 | | -0.679237 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.141937 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.043969 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.043969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196054 Printed all double excitations greater than 0.039533 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.901236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.901223 24.523518 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -109.864392667852499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8084 % Double Excitation Contribution (+/-): 0.2673 % / 0.9243 % ||T1||/||T2|| : 9.1062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.682590 | | 3 2 | 1 1 | 11 | | 0.682590 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.029112 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.029112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021832 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -110.5230078900 Total MP2 energy: -110.7474221058 Total CC2 energy: -110.7482817562 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5543056 | 15.08342 | 121656.026 | 97.53 | | ^1A1 | 2 | 0.7542184 | 20.52333 | 165531.795 | 98.13 | | ^1A1 | 3 | 0.7907920 | 21.51855 | 173558.787 | 97.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5329762 | 14.50302 | 116974.758 | 99.35 | | ^3A1 | 2 | 0.6272871 | 17.06935 | 137673.598 | 99.79 | | ^3A1 | 3 | 0.7309025 | 19.88887 | 160414.554 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4914592 | 13.37329 | 107862.834 | 97.60 | | ^1B1 | 2 | 0.7125087 | 19.38835 | 156377.577 | 96.70 | | ^1B1 | 3 | 0.8119167 | 22.09338 | 178195.112 | 98.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4156377 | 11.31008 | 91221.932 | 99.62 | | ^3B1 | 2 | 0.6915788 | 18.81882 | 151783.996 | 98.90 | | ^3B1 | 3 | 0.7487534 | 20.37462 | 164332.384 | 99.63 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4914592 | 13.37329 | 107862.834 | 97.60 | | ^1B2 | 2 | 0.7125087 | 19.38835 | 156377.577 | 96.70 | | ^1B2 | 3 | 0.8119167 | 22.09338 | 178195.112 | 98.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4156377 | 11.31008 | 91221.932 | 99.62 | | ^3B2 | 2 | 0.6915788 | 18.81882 | 151783.996 | 98.90 | | ^3B2 | 3 | 0.7487534 | 20.37462 | 164332.384 | 99.63 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.9268569 | 25.22106 | 203421.571 | 97.49 | | ^1A2 | 2 | 0.9269311 | 25.22308 | 203437.858 | 97.12 | | ^1A2 | 3 | 1.2256450 | 33.35150 | 268997.986 | 97.84 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.9035916 | 24.58798 | 198315.433 | 99.22 | | ^3A2 | 2 | 0.9260301 | 25.19856 | 203240.113 | 99.05 | | ^3A2 | 3 | 1.1929838 | 32.46274 | 261829.688 | 99.40 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.1939761129 2 ^1A1 -109.9940633975 3 ^1A1 -109.9574897298 1 ^3A1 -110.2153055396 2 ^3A1 -110.1209946834 3 ^3A1 -110.0173792615 1 ^1B1 -110.2568225201 2 ^1B1 -110.0357730839 3 ^1B1 -109.9363650787 1 ^3B1 -110.3326440464 2 ^3B1 -110.0567029776 3 ^3B1 -109.9995283137 1 ^1B2 -110.2568225201 2 ^1B2 -110.0357730839 3 ^1B2 -109.9363650787 1 ^3B2 -110.3326440464 2 ^3B2 -110.0567029776 3 ^3B2 -109.9995283137 1 ^1A2 -109.8214248736 2 ^1A2 -109.8213506628 3 ^1A2 -109.5226367372 1 ^3A2 -109.8446901494 2 ^3A2 -109.8222516548 3 ^3A2 -109.5552979076 Total SCF energy: -110.5230078900 Total RSTAR energy: -110.7482817562 Total CCSD energy: -110.7617591202 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5497420 | 14.95924 | 120654.418 | 96.09 | | ^1A1 | 2 | 0.7502848 | 20.41629 | 164668.486 | 97.05 | | ^1A1 | 3 | 0.7890128 | 21.47013 | 173168.294 | 96.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5299164 | 14.41976 | 116303.205 | 99.04 | | ^3A1 | 2 | 0.6284220 | 17.10023 | 137922.680 | 99.63 | | ^3A1 | 3 | 0.7297955 | 19.85875 | 160171.607 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4852351 | 13.20392 | 106496.794 | 95.79 | | ^1B1 | 2 | 0.7143779 | 19.43921 | 156787.823 | 96.15 | | ^1B1 | 3 | 0.8089107 | 22.01158 | 177535.368 | 97.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4147263 | 11.28528 | 91021.910 | 99.38 | | ^3B1 | 2 | 0.6927510 | 18.85071 | 152041.262 | 98.79 | | ^3B1 | 3 | 0.7461346 | 20.30336 | 163757.623 | 99.31 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4852351 | 13.20392 | 106496.794 | 95.79 | | ^1B2 | 2 | 0.7143779 | 19.43921 | 156787.823 | 96.15 | | ^1B2 | 3 | 0.8089107 | 22.01158 | 177535.368 | 97.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4147263 | 11.28528 | 91021.910 | 99.38 | | ^3B2 | 2 | 0.6927510 | 18.85071 | 152041.262 | 98.79 | | ^3B2 | 3 | 0.7461346 | 20.30336 | 163757.623 | 99.31 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.9177088 | 24.97213 | 201413.789 | 93.05 | | ^1A2 | 2 | 0.9233686 | 25.12614 | 202655.981 | 96.46 | | ^1A2 | 3 | 1.1481590 | 31.24300 | 251991.768 | 9.40 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.9004132 | 24.50149 | 197617.850 | 99.00 | | ^3A2 | 2 | 0.9148371 | 24.89398 | 200783.525 | 97.67 | | ^3A2 | 3 | 1.1278768 | 30.69109 | 247540.343 | 14.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.2120171379 2 ^1A1 -110.0114742839 3 ^1A1 -109.9727463081 1 ^3A1 -110.2318427236 2 ^3A1 -110.1333371438 3 ^3A1 -110.0319635749 1 ^1B1 -110.2765240171 2 ^1B1 -110.0473812276 3 ^1B1 -109.9528484548 1 ^3B1 -110.3470327810 2 ^3B1 -110.0690081514 3 ^3B1 -110.0156244835 1 ^1B2 -110.2765240171 2 ^1B2 -110.0473812276 3 ^1B2 -109.9528484548 1 ^3B2 -110.3470327810 2 ^3B2 -110.0690081514 3 ^3B2 -110.0156244835 1 ^1A2 -109.8440503626 2 ^1A2 -109.8383905234 3 ^1A2 -109.6136001317 1 ^3A2 -109.8613459372 2 ^3A2 -109.8469220592 3 ^3A2 -109.6338823204 Total SCF energy: -110.5230078900 Total RSTAR energy: -110.7617591202 Total CC3 energy: -110.7656154126 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5503560 | 14.97595 | 120789.169 | 95.58 | | ^1A1 | 2 | 0.7496673 | 20.39948 | 164532.947 | 96.68 | | ^1A1 | 3 | 0.7898416 | 21.49268 | 173350.202 | 95.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5307914 | 14.44357 | 116495.239 | 98.92 | | ^3A1 | 2 | 0.6290823 | 17.11820 | 138067.594 | 99.60 | | ^3A1 | 3 | 0.7319218 | 19.91661 | 160638.265 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4854521 | 13.20982 | 106544.411 | 95.39 | | ^1B1 | 2 | 0.7156131 | 19.47282 | 157058.914 | 95.26 | | ^1B1 | 3 | 0.8076654 | 21.97769 | 177262.071 | 96.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4154217 | 11.30420 | 91174.529 | 99.33 | | ^3B1 | 2 | 0.6940640 | 18.88644 | 152329.440 | 98.51 | | ^3B1 | 3 | 0.7449515 | 20.27116 | 163497.952 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4854521 | 13.20982 | 106544.411 | 95.39 | | ^1B2 | 2 | 0.7156131 | 19.47282 | 157058.914 | 95.26 | | ^1B2 | 3 | 0.8076654 | 21.97769 | 177262.071 | 96.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4154217 | 11.30420 | 91174.529 | 99.33 | | ^3B2 | 2 | 0.6940640 | 18.88644 | 152329.440 | 98.51 | | ^3B2 | 3 | 0.7449515 | 20.27116 | 163497.952 | 99.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.9148989 | 24.89567 | 200797.105 | 89.48 | | ^1A2 | 2 | 0.9236181 | 25.13293 | 202710.743 | 95.78 | | ^1A2 | 3 | 1.0824032 | 29.45369 | 237560.032 | 9.58 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.9012227 | 24.52352 | 197795.528 | 98.81 | | ^3A2 | 2 | 0.9107727 | 24.78339 | 199891.494 | 96.09 | | ^3A2 | 3 | 1.0599418 | 28.84248 | 232630.341 | 27.36 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.2152594591 2 ^1A1 -110.0159481409 3 ^1A1 -109.9757737706 1 ^3A1 -110.2348240417 2 ^3A1 -110.1365331602 3 ^3A1 -110.0336936168 1 ^1B1 -110.2801633523 2 ^1B1 -110.0500023386 3 ^1B1 -109.9579499827 1 ^3B1 -110.3501936861 2 ^3B1 -110.0715514093 3 ^3B1 -110.0206639249 1 ^1B2 -110.2801633523 2 ^1B2 -110.0500023386 3 ^1B2 -109.9579499827 1 ^3B2 -110.3501936861 2 ^3B2 -110.0715514093 3 ^3B2 -110.0206639249 1 ^1A2 -109.8507164745 2 ^1A2 -109.8419972974 3 ^1A2 -109.6832122563 1 ^3A2 -109.8643926679 2 ^3A2 -109.8548427430 3 ^3A2 -109.7056735779 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1051.202 137.977 Date and time (Linux) : Wed Oct 9 14:39:05 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 minutes 31 seconds Total wall time used in DALTON: 2 minutes 18 seconds Date and time (Linux) : Wed Oct 9 14:39:05 2019 Host name : nazare062.cluster