************************************************************************ *************** 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 15:32:56 2019 Host name : nazare022.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.500 ******************************************************************* *********** 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: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 0.91720642 Isotope 1 5 : 0.00000000 0.00000000 -1.58279358 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5827935776 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9172064224 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.199063 0.000000 1.000000 0.000000 IC 12.199063 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 41427.69 MHz ( 1.381879 cm-1) @ Nuclear repulsion energy : 18.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B pz 6 5 B pz 9 6 B dxx 10 7 B dyy 13 8 B dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 B px 4 18 B px 7 19 B dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 B py 5 24 B py 8 25 B dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 B dxy 11 30 F 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 0.34088991 0.86645568 2.89018505 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 -26.384449 -7.702241 -1.716774 -0.800786 -0.399104 -0.181747 Huckel EWMO eigenvalues for symmetry : 2 -0.764906 -0.274994 Huckel EWMO eigenvalues for symmetry : 3 -0.764906 -0.274994 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:32:56 2019 Host name : nazare022.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 -123.968780628 1.40D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.997664 @ MULPOP B 0.35; F -0.35; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.094592632 3.29D-01 -1.26D-01 5 1 1 0 Virial theorem: -V/T = 2.003096 @ MULPOP B 0.16; F -0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.104493980 1.38D-01 -9.90D-03 5 1 1 0 Virial theorem: -V/T = 2.000124 @ MULPOP B 0.19; F -0.19; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.105830496 5.33D-02 -1.34D-03 5 1 1 0 Virial theorem: -V/T = 2.002073 @ MULPOP B 0.17; F -0.17; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.106035760 1.25D-02 -2.05D-04 5 1 1 0 Virial theorem: -V/T = 2.001427 @ MULPOP B 0.17; F -0.17; ----------------------------------------------------------------------------- @ 6 -124.106058368 2.10D-03 -2.26D-05 5 1 1 0 Virial theorem: -V/T = 2.001442 @ MULPOP B 0.17; F -0.17; ----------------------------------------------------------------------------- @ 7 -124.106058880 2.02D-04 -5.12D-07 5 1 1 0 Virial theorem: -V/T = 2.001455 @ MULPOP B 0.17; F -0.17; ----------------------------------------------------------------------------- @ 8 -124.106058888 3.12D-05 -7.93D-09 5 1 1 0 Virial theorem: -V/T = 2.001454 @ MULPOP B 0.17; F -0.17; ----------------------------------------------------------------------------- @ 9 -124.106058888 3.44D-06 -1.17D-10 5 1 1 0 Virial theorem: -V/T = 2.001454 @ MULPOP B 0.17; F -0.17; ----------------------------------------------------------------------------- @ 10 -124.106058888 5.14D-07 -1.34D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.106058888231 5.14D-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 -26.36831746 -7.73143892 -1.67175594 -0.82720666 -0.41032175 0.23804022 0.44465992 0.67380070 0.87915210 1.13811468 1.66889137 1.67722399 2.29187032 3.92912723 4.41423623 8.07245225 2 B1 -0.71921256 0.09457949 0.46928871 1.00977008 1.53816013 4.09208227 3 B2 -0.71921256 0.09457949 0.46928871 1.00977008 1.53816013 4.09208227 4 A2 0.87915210 3.92912723 E(LUMO) : 0.09457949 au (symmetry 3) - E(HOMO) : -0.41032175 au (symmetry 1) ------------------------------------------ gap : 0.50490124 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.033 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.106058888231 @ Nuclear repulsion: 18.000000000000 @ Electronic energy: -142.106058888231 @ Final gradient norm: 0.000000513768 Date and time (Linux) : Wed Oct 9 15:32:56 2019 Host name : nazare022.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 B :s 0.0002 1.0010 -0.0170 -0.0011 0.0069 0.0881 0.5818 2 B :s 0.0008 0.0071 0.1780 -0.4960 -0.7698 0.1669 2.5452 3 B :s -0.0000 -0.0007 -0.0801 0.2440 -0.1621 -0.8737 -3.4173 4 B :pz 0.0008 0.0088 0.1631 -0.3257 0.5173 -0.2033 -0.6479 5 B :pz 0.0000 -0.0044 -0.0749 0.1874 -0.1141 -1.0698 0.7083 6 B :dxx -0.0000 -0.0015 -0.0108 0.0121 -0.0085 0.0160 0.1789 7 B :dyy -0.0000 -0.0015 -0.0108 0.0121 -0.0085 0.0160 0.1789 8 B :dzz 0.0001 0.0008 0.0212 -0.0358 0.0316 0.0011 0.1924 9 F :s 1.0006 0.0003 -0.0029 0.0003 0.0014 -0.0344 -0.0009 10 F :s 0.0039 0.0024 0.9407 0.2317 0.0900 0.1977 0.0347 11 F :s -0.0024 -0.0068 -0.0560 0.1297 0.0079 0.7535 0.0463 12 F :pz -0.0012 -0.0019 -0.1034 0.8540 -0.2428 -0.1188 0.0871 13 F :pz 0.0013 0.0040 0.0309 -0.0669 0.0071 -0.1029 0.0145 14 F :dxx -0.0006 0.0002 -0.0009 0.0019 -0.0014 -0.0170 -0.0022 15 F :dyy -0.0006 0.0002 -0.0009 0.0019 -0.0014 -0.0170 -0.0022 16 F :dzz -0.0006 0.0004 0.0082 -0.0158 0.0036 -0.0109 -0.0041 Orbital 8 9 10 11 12 13 14 1 B :s -0.2561 -0.0000 -0.4548 -0.2195 0.0836 0.3296 -0.0000 2 B :s -1.3265 0.0000 -2.2299 0.3758 1.8136 0.9408 -0.0000 3 B :s 1.4204 0.0000 1.0188 1.0625 0.2437 -0.2437 0.0000 4 B :pz -1.3661 0.0000 -1.7466 -0.4318 -0.7336 1.5099 -0.0000 5 B :pz 1.3528 -0.0000 0.7759 0.5000 0.1469 -0.1447 0.0000 6 B :dxx -0.1800 0.4992 0.3710 -0.5592 -0.4708 0.0288 0.0431 7 B :dyy -0.1800 -0.4992 0.3710 -0.5592 -0.4708 0.0288 -0.0431 8 B :dzz 0.2697 -0.0000 -0.5968 -0.2114 -1.1254 0.5138 -0.0000 9 F :s 0.0484 0.0000 0.0319 0.0896 0.0340 0.7410 -0.0000 10 F :s 0.2843 0.0000 0.4583 0.3808 0.2261 2.8974 -0.0000 11 F :s -0.5493 -0.0000 0.8887 -0.6065 0.6622 -5.1871 0.0000 12 F :pz -0.5699 -0.0000 0.1571 1.1118 -0.7032 -0.1349 -0.0000 13 F :pz 0.1152 0.0000 -1.4073 -1.6004 0.3003 1.1835 0.0000 14 F :dxx 0.0203 0.0111 0.0215 0.0264 -0.0026 0.1063 -0.5009 15 F :dyy 0.0203 -0.0111 0.0215 0.0264 -0.0026 0.1063 0.5009 16 F :dzz -0.0104 -0.0000 -0.0173 0.0171 0.0397 0.2402 0.0000 Orbital 15 1 B :s -0.3413 2 B :s -1.4910 3 B :s 0.8058 4 B :pz -1.2870 5 B :pz 0.5519 6 B :dxx 0.0918 7 B :dyy 0.0918 8 B :dzz -0.2596 9 F :s -0.2634 10 F :s -1.0410 11 F :s 1.9569 12 F :pz 0.1082 13 F :pz -0.8661 14 F :dxx -0.3022 15 F :dyy -0.3022 16 F :dzz 0.6013 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.1912 -0.6401 -1.6930 0.0297 0.2069 0.2338 2 B :px 0.0427 -0.4488 1.7700 0.1246 0.2097 -0.0713 3 B :dxz -0.0471 -0.0038 -0.0117 1.1060 0.4300 0.3095 4 F :px -0.9281 0.2990 0.0826 -0.3888 1.3073 0.1054 5 F :px -0.0085 0.1187 -0.0404 -0.1319 -1.9439 -0.3068 6 F :dxz 0.0165 0.0064 0.0191 -0.0282 -0.0455 1.0251 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.1912 -0.6401 -1.6930 0.0297 0.2069 0.2338 2 B :py 0.0427 -0.4488 1.7700 0.1246 0.2097 -0.0713 3 B :dyz -0.0471 -0.0038 -0.0117 1.1060 0.4300 0.3095 4 F :py -0.9281 0.2990 0.0826 -0.3888 1.3073 0.1054 5 F :py -0.0085 0.1187 -0.0404 -0.1319 -1.9439 -0.3068 6 F :dyz 0.0165 0.0064 0.0191 -0.0282 -0.0455 1.0251 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9983 -0.0863 2 F :dxy -0.0222 1.0018 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 15:32:56 2019 Host name : nazare022.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -124.3671976355496440 Iter. 1: Coupled cluster CC2 energy : -124.3668008654699406 Iter. 2: Coupled cluster CC2 energy : -124.3711568270558558 Iter. 3: Coupled cluster CC2 energy : -124.3729783777383062 Iter. 4: Coupled cluster CC2 energy : -124.3730139599438047 Iter. 5: Coupled cluster CC2 energy : -124.3730037452919817 Iter. 6: Coupled cluster CC2 energy : -124.3730069620683594 Iter. 7: Coupled cluster CC2 energy : -124.3730077931708280 Iter. 8: Coupled cluster CC2 energy : -124.3730073373097582 Iter. 9: Coupled cluster CC2 energy : -124.3730073216970879 Iter. 10: Coupled cluster CC2 energy : -124.3730073576226687 Iter. 11: Coupled cluster CC2 energy : -124.3730073531813929 CC2 energy converged to within 0.10D-07 is -124.373007353181 Final 2-norm of the CC vector function: 2.60242598D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1060588882 Total MP2 energy: -124.3671976355 Total CC2 energy: -124.3730073532 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3924281850 10.6785141157 2 0.4089058521 11.1268942468 3 0.4604447913 12.5293401239 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.980579168223016 @@ 1 2 -123.964101501096280 @@ 1 3 -123.912562561869933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7734 % Double Excitation Contribution : 3.2266 % ||T1||/||T2|| : 5.4765 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 | | 0.901699 | | 2 2 | 1 1 | 56 | | 0.263584 | | 3 3 | 1 1 | 61 | | 0.263584 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.077941 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.040925 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.040925 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.057871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196747 Printed all double excitations greater than 0.035925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7809 % Double Excitation Contribution : 5.2191 % ||T1||/||T2|| : 4.2615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.673739 | | 3 3 | 1 1 | 61 | | 0.673739 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 4 | 56 36 | 1576 | 0.049036 | | 3 1 3 1 | 1 3 1 4 | 61 36 | 1866 | -0.049036 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.088593 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.088593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.194711 Printed all double excitations greater than 0.045691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9347 % Double Excitation Contribution : 7.0653 % ||T1||/||T2|| : 3.6268 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 | | -0.331144 | | 2 2 | 1 1 | 56 | | 0.617116 | | 3 3 | 1 1 | 61 | | 0.617116 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.086634 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.144118 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.086634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.192805 Printed all double excitations greater than 0.053161 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3421511467 9.3104063114 2 0.3843436659 10.4585231606 3 0.3977520809 10.8233846933 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.030856206455539 @@ 1 2 -123.988663687313974 @@ 1 3 -123.975255272295257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4683 % Double Excitation Contribution (+/-): 0.1601 % / 0.3716 % ||T1||/||T2|| : 13.6776 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 | | 0.957098 | | 1 1 | 3 5 | 47 | | 0.232496 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.026531 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.016149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2322 % Double Excitation Contribution (+/-): 0.9216 % / 0.8461 % ||T1||/||T2|| : 7.4545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.676609 | | 3 3 | 1 1 | 61 | | 0.676609 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.064296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.198224 Printed all double excitations greater than 0.026591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0461 % Double Excitation Contribution (+/-): 0.5239 % / 1.4300 % ||T1||/||T2|| : 7.0837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.683606 | | 3 3 | 1 1 | 61 | | 0.683606 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.073530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198036 Printed all double excitations greater than 0.027957 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2413301452 6.5669273026 2 0.5215500645 14.1920991903 3 0.5459713202 14.8566353628 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.131677207975699 @@ 2 2 -123.851457288665657 @@ 2 3 -123.827036032938381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4437 % Double Excitation Contribution : 2.5563 % ||T1||/||T2|| : 6.1740 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 | | 0.961830 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.035972 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052853 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.034294 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.050649 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.046454 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.045307 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.046454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197427 Printed all double excitations greater than 0.031977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8831 % Double Excitation Contribution : 6.1169 % ||T1||/||T2|| : 3.9177 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 | | 0.888336 | | 2 1 | 2 5 | 22 | | -0.279194 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.072091 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.097335 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.087740 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.056074 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.060014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.193787 Printed all double excitations greater than 0.049465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9567 % Double Excitation Contribution : 3.0433 % ||T1||/||T2|| : 5.6444 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 | | 0.278836 | | 2 1 | 2 5 | 22 | | 0.924608 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.036358 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.119526 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.036419 | | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.036638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196933 Printed all double excitations greater than 0.034890 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1241353133 3.3778937046 2 0.4914214208 13.3722570910 3 0.5224897798 14.2176701445 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.248872039868800 @@ 2 2 -123.881585932359897 @@ 2 3 -123.850517573360094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7219 % Double Excitation Contribution (+/-): 0.0616 % / 0.2165 % ||T1||/||T2|| : 18.9361 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 | | 0.960675 | | 2 1 | 2 5 | 22 | | 0.265165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.017317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199722 Printed all double excitations greater than 0.010547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0846 % Double Excitation Contribution (+/-): 0.6094 % / 1.3060 % ||T1||/||T2|| : 7.1560 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 | | 0.922630 | | 2 1 | 2 4 | 17 | | 0.221375 | | 2 1 | 2 5 | 22 | | 0.256372 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.033938 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.046234 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.042840 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.047360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198075 Printed all double excitations greater than 0.027679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5054 % Double Excitation Contribution (+/-): 0.0969 % / 0.3978 % ||T1||/||T2|| : 14.1835 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 | | -0.238717 | | 2 1 | 1 5 | 21 | | -0.250518 | | 2 1 | 2 5 | 22 | | 0.930165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.015150 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.019606 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.018135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199505 Printed all double excitations greater than 0.014066 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2413301452 6.5669273026 2 0.5215500645 14.1920991903 3 0.5459713202 14.8566353628 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.131677207975699 @@ 3 2 -123.851457288665657 @@ 3 3 -123.827036032938395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4437 % Double Excitation Contribution : 2.5563 % ||T1||/||T2|| : 6.1740 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 | | 0.961830 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.035972 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052853 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.034294 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.050649 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.046454 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.045307 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.046454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197427 Printed all double excitations greater than 0.031977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8831 % Double Excitation Contribution : 6.1169 % ||T1||/||T2|| : 3.9177 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 | | 0.888336 | | 3 1 | 2 5 | 22 | | -0.279194 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.072091 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.087740 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.097335 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.056074 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.060014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.193787 Printed all double excitations greater than 0.049465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9567 % Double Excitation Contribution : 3.0433 % ||T1||/||T2|| : 5.6444 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 | | 0.278836 | | 3 1 | 2 5 | 22 | | 0.924608 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.036358 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.119526 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.036419 | | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.036638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196933 Printed all double excitations greater than 0.034890 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1241353133 3.3778937046 2 0.4914214208 13.3722570910 3 0.5224897798 14.2176701445 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.248872039868800 @@ 3 2 -123.881585932359897 @@ 3 3 -123.850517573360108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7219 % Double Excitation Contribution (+/-): 0.0616 % / 0.2165 % ||T1||/||T2|| : 18.9361 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 | | 0.960675 | | 3 1 | 2 5 | 22 | | 0.265165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.017317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199722 Printed all double excitations greater than 0.010547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0846 % Double Excitation Contribution (+/-): 0.6094 % / 1.3060 % ||T1||/||T2|| : 7.1560 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 | | 0.922630 | | 3 1 | 2 4 | 17 | | 0.221375 | | 3 1 | 2 5 | 22 | | 0.256372 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.033938 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.047360 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.046234 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.042840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198075 Printed all double excitations greater than 0.027679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5054 % Double Excitation Contribution (+/-): 0.0969 % / 0.3978 % ||T1||/||T2|| : 14.1835 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 | | -0.238717 | | 3 1 | 1 5 | 21 | | -0.250518 | | 3 1 | 2 5 | 22 | | 0.930165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.015150 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.019606 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.018135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199505 Printed all double excitations greater than 0.014066 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.801 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4089063154 11.1269068534 2 0.4090652325 11.1312312098 3 0.7760286573 21.1168139508 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.964101037812597 @@ 4 2 -123.963942120633206 @@ 4 3 -123.596978695917187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1995 % Double Excitation Contribution : 6.8005 % ||T1||/||T2|| : 3.7020 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 | | 0.668095 | | 3 2 | 1 1 | 11 | | 0.668095 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.091619 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.084079 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.084079 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.091619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.193080 Printed all double excitations greater than 0.052156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8587 % Double Excitation Contribution : 6.1413 % ||T1||/||T2|| : 3.9094 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 | | 0.670153 | | 3 2 | 1 1 | 11 | | -0.670153 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.080508 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.080508 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.080508 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.080508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.193761 Printed all double excitations greater than 0.049563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3926 % Double Excitation Contribution : 7.6074 % ||T1||/||T2|| : 3.4850 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 | | -0.665243 | | 3 2 | 2 1 | 12 | | -0.665243 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 5 1 4 | 11 38 | 2195 | 0.055758 | | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.091825 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.084975 | | 2 1 3 1 | 1 10 1 5 | 16 54 | 2520 | 0.055758 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.084975 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.091825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.192242 Printed all double excitations greater than 0.055163 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3977561067 10.8234942412 2 0.4076328931 11.0922552696 3 0.7768869423 21.1401690747 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.975251246483566 @@ 4 2 -123.965374460123797 @@ 4 3 -123.596120410879934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0462 % Double Excitation Contribution (+/-): 0.5239 % / 1.4299 % ||T1||/||T2|| : 7.0839 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 | | 0.683608 | | 3 2 | 1 1 | 11 | | 0.683608 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.038688 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.034837 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.034837 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.038688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198037 Printed all double excitations greater than 0.027956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8131 % Double Excitation Contribution (+/-): 0.5473 % / 1.6395 % ||T1||/||T2|| : 6.6879 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 | | 0.684221 | | 3 2 | 1 1 | 11 | | -0.684221 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.044909 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.037170 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.037170 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.044909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197801 Printed all double excitations greater than 0.029576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3543 % Double Excitation Contribution (+/-): 0.7539 % / 1.8918 % ||T1||/||T2|| : 6.0661 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 | | -0.682378 | | 3 2 | 2 1 | 12 | | -0.682378 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | -0.034783 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.046009 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.042491 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | 0.034783 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.042491 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.046009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197337 Printed all double excitations greater than 0.032531 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 : -124.3730073531813929 Iter. 1: Coupled cluster CCSD energy : -124.3728358285785163 Iter. 2: Coupled cluster CCSD energy : -124.3811145824912501 Iter. 3: Coupled cluster CCSD energy : -124.3828220349083864 Iter. 4: Coupled cluster CCSD energy : -124.3825412648514543 Iter. 5: Coupled cluster CCSD energy : -124.3825393391077512 Iter. 6: Coupled cluster CCSD energy : -124.3824980652144347 Iter. 7: Coupled cluster CCSD energy : -124.3824936263214482 Iter. 8: Coupled cluster CCSD energy : -124.3824926764199574 Iter. 9: Coupled cluster CCSD energy : -124.3824928484324630 Iter. 10: Coupled cluster CCSD energy : -124.3824926151115307 Iter. 11: Coupled cluster CCSD energy : -124.3824926297401134 Iter. 12: Coupled cluster CCSD energy : -124.3824926207756931 CCSD energy converged to within 0.10D-07 is -124.382492620776 Final 2-norm of the CC vector function: 3.21924761D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1060588882 Total RSTAR energy: -124.3730073532 Total CCSD energy: -124.3824926208 +--------------------------------------------+ ! 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 0.3979908682 10.8298824271 2 0.4051838828 11.0256143114 3 0.4626650816 12.5897572952 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.984501752557549 @@ 1 2 -123.977308737944298 @@ 1 3 -123.919827539203141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8108 % Double Excitation Contribution : 5.1892 % ||T1||/||T2|| : 4.2744 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 | | 0.931061 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.055553 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.113428 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.065619 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.052087 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.052087 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.049745 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.049745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.194742 Printed all double excitations greater than 0.045560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7388 % Double Excitation Contribution : 19.2612 % ||T1||/||T2|| : 2.0474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.617211 | | 3 3 | 1 1 | 61 | | 0.617211 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.231550 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.127991 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.231550 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.127991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.179710 Printed all double excitations greater than 0.087775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5089 % Double Excitation Contribution : 65.4911 % ||T1||/||T2|| : 0.7259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.213055 | | 2 2 | 1 1 | 56 | | -0.378149 | | 3 3 | 1 1 | 61 | | 0.378149 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.488392 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.266204 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.488392 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.266204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.117488 Printed all double excitations greater than 0.161853 -------------------------- 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 0.3496825746 9.5153468890 2 0.3889517360 10.5839151286 3 0.4046730628 11.0117141923 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.032810046173836 @@ 1 2 -123.993540884734131 @@ 1 3 -123.977819557938560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0712 % Double Excitation Contribution (+/-): 0.1846 % / 0.7443 % ||T1||/||T2|| : 10.3278 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 | | 0.960129 | | 1 1 | 3 5 | 47 | | 0.231064 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.037318 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.028252 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.020027 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.020027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1374 % Double Excitation Contribution (+/-): 0.7604 % / 1.1021 % ||T1||/||T2|| : 7.2588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.677572 | | 3 3 | 1 1 | 61 | | 0.677572 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.028193 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.028193 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.047132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.198129 Printed all double excitations greater than 0.027295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0186 % Double Excitation Contribution (+/-): 0.4971 % / 1.4843 % ||T1||/||T2|| : 7.0335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.682154 | | 3 3 | 1 1 | 61 | | 0.682154 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.028424 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.028424 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.057676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198009 Printed all double excitations greater than 0.028152 ******************************************************************************* -------------------------- 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 0.2419497216 6.5837868328 2 0.5233298673 14.2405300876 3 0.5403244664 14.7029766536 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.140542899217834 @@ 2 2 -123.859162753476610 @@ 2 3 -123.842168154363023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0281 % Double Excitation Contribution : 4.9719 % ||T1||/||T2|| : 4.3718 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 | | 0.949205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.099608 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089930 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064409 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059840 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.194965 Printed all double excitations greater than 0.044596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4999 % Double Excitation Contribution : 11.5001 % ||T1||/||T2|| : 2.7741 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 | | 0.682324 | | 2 1 | 2 5 | 22 | | -0.597227 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.210448 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.133111 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.070601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.188149 Printed all double excitations greater than 0.067824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3187 % Double Excitation Contribution : 10.6813 % ||T1||/||T2|| : 2.8917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.192266 | | 2 1 | 1 4 | 16 | | 0.614834 | | 2 1 | 2 5 | 22 | | 0.678369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.119526 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.195750 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.101251 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.072517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.189017 Printed all double excitations greater than 0.065365 ******************************************************************************* -------------------------- 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 0.1323029590 3.6001466491 2 0.4998011860 13.6002821015 3 0.5273002696 14.3485702298 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.250189661787687 @@ 2 2 -123.882691434753198 @@ 2 3 -123.855192351185963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5130 % Double Excitation Contribution (+/-): 0.0637 % / 0.4232 % ||T1||/||T2|| : 14.2954 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 | | 0.959584 | | 2 1 | 2 5 | 22 | | 0.265582 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021598 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024606 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020084 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.014241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.013956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8102 % Double Excitation Contribution (+/-): 0.5205 % / 1.6694 % ||T1||/||T2|| : 6.6832 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 | | 0.927484 | | 2 1 | 2 4 | 17 | | 0.231981 | | 2 1 | 2 5 | 22 | | 0.215983 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.035414 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.033865 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.035201 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.033949 | | 1 1 2 1 | 9 5 1 3 | 34 27 | (-) 1022 | -0.030714 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.034372 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.030919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197798 Printed all double excitations greater than 0.029596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8614 % Double Excitation Contribution (+/-): 0.1070 % / 1.0316 % ||T1||/||T2|| : 9.3183 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 | | -0.206622 | | 2 1 | 1 5 | 21 | | -0.248157 | | 2 1 | 2 5 | 22 | | 0.935621 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.029793 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.031198 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032787 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.024463 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.033302 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.030114 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.023437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021341 ******************************************************************************* -------------------------- 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 0.2419497216 6.5837868328 2 0.5233298673 14.2405300876 3 0.5403244664 14.7029766536 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.140542899217834 @@ 3 2 -123.859162753476625 @@ 3 3 -123.842168154363037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0281 % Double Excitation Contribution : 4.9719 % ||T1||/||T2|| : 4.3718 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 | | 0.949205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.099608 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089930 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064409 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059840 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.194965 Printed all double excitations greater than 0.044596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4999 % Double Excitation Contribution : 11.5001 % ||T1||/||T2|| : 2.7741 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 | | 0.682324 | | 3 1 | 2 5 | 22 | | -0.597227 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.210448 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.070601 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.133111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.188149 Printed all double excitations greater than 0.067824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3187 % Double Excitation Contribution : 10.6813 % ||T1||/||T2|| : 2.8917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.192266 | | 3 1 | 1 4 | 16 | | 0.614834 | | 3 1 | 2 5 | 22 | | 0.678369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.119526 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.195750 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.101251 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.072517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.189017 Printed all double excitations greater than 0.065365 ******************************************************************************* -------------------------- 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 0.1323029590 3.6001466491 2 0.4998011860 13.6002821015 3 0.5273002696 14.3485702298 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.250189661787687 @@ 3 2 -123.882691434753198 @@ 3 3 -123.855192351185977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5130 % Double Excitation Contribution (+/-): 0.0637 % / 0.4232 % ||T1||/||T2|| : 14.2954 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 | | 0.959584 | | 3 1 | 2 5 | 22 | | 0.265582 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021598 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024606 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020084 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.014241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.013956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8102 % Double Excitation Contribution (+/-): 0.5205 % / 1.6694 % ||T1||/||T2|| : 6.6832 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 | | 0.927484 | | 3 1 | 2 4 | 17 | | 0.231981 | | 3 1 | 2 5 | 22 | | 0.215983 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.033865 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.035414 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.035201 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.034372 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.033949 | | 1 1 3 1 | 7 5 1 3 | 34 27 | (-) 1022 | -0.030714 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.030919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197798 Printed all double excitations greater than 0.029596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8614 % Double Excitation Contribution (+/-): 0.1070 % / 1.0316 % ||T1||/||T2|| : 9.3183 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 | | -0.206622 | | 3 1 | 1 5 | 21 | | -0.248157 | | 3 1 | 2 5 | 22 | | 0.935621 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.029793 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.031198 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032787 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.024463 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.030114 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.023437 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.033302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021341 ******************************************************************************* -------------------------- 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 0.4051844151 11.0256287963 2 0.4177504179 11.3675671251 3 0.4626648286 12.5897504117 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.977308205632795 @@ 4 2 -123.964742202885162 @@ 4 3 -123.919827792168519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2625 % Double Excitation Contribution : 27.7375 % ||T1||/||T2|| : 1.6141 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 | | 0.583913 | | 3 2 | 1 1 | 11 | | 0.583913 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.438123 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.121087 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.121087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.170015 Printed all double excitations greater than 0.105333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8365 % Double Excitation Contribution : 6.1635 % ||T1||/||T2|| : 3.9019 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 | | 0.668912 | | 3 2 | 1 1 | 11 | | -0.668912 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.066058 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.050137 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.066058 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.066058 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.050137 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.066058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.193738 Printed all double excitations greater than 0.049653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.2969 % Double Excitation Contribution : 76.7031 % ||T1||/||T2|| : 0.5511 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 | | 0.310706 | | 3 2 | 1 1 | 11 | | 0.310706 | | 4 1 | 1 5 | 9 | | 0.175057 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.802590 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.218731 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.218731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.096534 Printed all double excitations greater than 0.175161 ******************************************************************************* -------------------------- 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 0.3971007235 10.8056603575 2 0.4046713004 11.0116662332 3 0.4445214413 12.0960437300 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.985391897264222 @@ 4 2 -123.977821320402995 @@ 4 3 -123.937971179431585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5368 % Double Excitation Contribution (+/-): 0.6857 % / 15.7775 % ||T1||/||T2|| : 2.2526 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 | | 0.631162 | | 3 2 | 1 1 | 11 | | -0.631162 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.347953 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.100173 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.100173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.182797 Printed all double excitations greater than 0.081150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0185 % Double Excitation Contribution (+/-): 0.4971 % / 1.4844 % ||T1||/||T2|| : 7.0333 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 | | 0.682157 | | 3 2 | 1 1 | 11 | | 0.682157 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.031857 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.028426 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.028426 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.031857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198009 Printed all double excitations greater than 0.028153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.4597 % Double Excitation Contribution (+/-): 0.7009 % / 28.8394 % ||T1||/||T2|| : 1.5444 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 | | 0.579580 | | 3 2 | 1 1 | 11 | | -0.579580 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.481213 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.138183 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.138183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.167881 Printed all double excitations greater than 0.108702 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 : -124.3824926207756931 Iter. 1: Coupled cluster CC3 energy : -124.3899764116798679 Iter. 2: Coupled cluster CC3 energy : -124.3894850295316985 Iter. 3: Coupled cluster CC3 energy : -124.3900070747890396 Iter. 4: Coupled cluster CC3 energy : -124.3901121437687749 Iter. 5: Coupled cluster CC3 energy : -124.3901143913165726 Iter. 6: Coupled cluster CC3 energy : -124.3901121006724253 Iter. 7: Coupled cluster CC3 energy : -124.3901123785684035 Iter. 8: Coupled cluster CC3 energy : -124.3901122662262537 Iter. 9: Coupled cluster CC3 energy : -124.3901122713755427 CC3 energy converged to within 0.10D-07 is -124.390112271376 Final 2-norm of the CC vector function: 1.17730930D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1060588882 Total RSTAR energy: -124.3824926208 Total CC3 energy: -124.3901122714 +--------------------------------------------+ ! 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= 0.462665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3894340333 10.5970391049 2 0.3946322721 10.7384903771 3 0.4395640846 11.9611471901 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.000678238064452 @@ 1 2 -123.995479999298084 @@ 1 3 -123.950548186808348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3293 % Double Excitation Contribution : 6.6707 % ||T1||/||T2|| : 3.7404 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 | | 0.927810 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.059771 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.115852 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.066640 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.068357 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.068357 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.063823 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.063823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.193214 Printed all double excitations greater than 0.051656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.7162 % Double Excitation Contribution : 37.2838 % ||T1||/||T2|| : 1.2970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.538375 | | 3 3 | 1 1 | 61 | | 0.538375 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.347604 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.185294 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.347604 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.185294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.158387 Printed all double excitations greater than 0.122121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.4597 % Double Excitation Contribution : 44.5403 % ||T1||/||T2|| : 1.1159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.149264 | | 2 2 | 1 1 | 56 | | -0.502847 | | 3 3 | 1 1 | 61 | | 0.502847 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.383071 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.200733 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.383071 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.200733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.148943 Printed all double excitations greater than 0.133477 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= 0.439564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389565 10.600599 2 0.394798 10.743010 3 0.439741 11.965973 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= 0.439741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389564 10.600578 2 0.394798 10.742988 3 0.439740 11.965945 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.950371888795075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3427 % Double Excitation Contribution : 6.6573 % ||T1||/||T2|| : 3.7445 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 | | 0.927824 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.059737 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.115826 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.066635 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.068212 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.068212 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.063786 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.063786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.193228 Printed all double excitations greater than 0.051604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.9190 % Double Excitation Contribution : 37.0810 % ||T1||/||T2|| : 1.3026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.539314 | | 3 3 | 1 1 | 61 | | 0.539314 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.346499 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.184788 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.346499 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.184788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.158643 Printed all double excitations greater than 0.121788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.2957 % Double Excitation Contribution : 44.7043 % ||T1||/||T2|| : 1.1122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.149810 | | 2 2 | 1 1 | 56 | | -0.502008 | | 3 3 | 1 1 | 61 | | 0.502008 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.384104 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.201385 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.384104 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.201385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.148722 Printed all double excitations greater than 0.133723 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= 0.394798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389819 10.607514 2 0.395106 10.751377 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= 0.395106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389818 10.607479 2 0.395105 10.751353 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.995007310337144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3737 % Double Excitation Contribution : 6.6263 % ||T1||/||T2|| : 3.7539 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 | | 0.927917 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.059697 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.115829 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.066659 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.067782 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.067782 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.063665 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.063665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.193260 Printed all double excitations greater than 0.051483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.3023 % Double Excitation Contribution : 36.6977 % ||T1||/||T2|| : 1.3134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.541087 | | 3 3 | 1 1 | 61 | | 0.541087 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.344408 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.183819 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.344408 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.183819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.159125 Printed all double excitations greater than 0.121157 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389844 10.608198 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.000268151264976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3757 % Double Excitation Contribution : 6.6243 % ||T1||/||T2|| : 3.7545 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 | | 0.927920 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.059692 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.115823 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.066659 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.067769 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.067769 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.063659 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.063659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.193262 Printed all double excitations greater than 0.051475 -------------------------- 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= 0.404673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3425301913 9.3207206394 2 0.3897836723 10.6065532665 3 0.4039860981 10.9930209300 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.047582080059740 @@ 1 2 -124.000328599047265 @@ 1 3 -123.986126173306971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7979 % Double Excitation Contribution (+/-): 0.2460 % / 0.9561 % ||T1||/||T2|| : 9.0656 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 | | 0.962639 | | 1 1 | 3 5 | 47 | | 0.226155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.038129 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.028925 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.022910 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027106 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.022910 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027106 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024637 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1824 % Double Excitation Contribution (+/-): 1.3518 % / 1.4659 % ||T1||/||T2|| : 5.8729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.674448 | | 3 3 | 1 1 | 61 | | 0.674448 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.034312 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.037166 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.034312 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.037166 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.074088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.033572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9564 % Double Excitation Contribution (+/-): 0.7110 % / 2.3327 % ||T1||/||T2|| : 5.6441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.677323 | | 3 3 | 1 1 | 61 | | 0.677323 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.036256 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.035575 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.036256 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.035575 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.086032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196933 Printed all double excitations greater than 0.034892 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= 0.403986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342533 9.320784 2 0.389780 10.606460 3 0.403983 10.992931 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.986129474811705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7979 % Double Excitation Contribution (+/-): 0.2460 % / 0.9561 % ||T1||/||T2|| : 9.0656 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 | | 0.962638 | | 1 1 | 3 5 | 47 | | 0.226155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.038129 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.028925 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.022910 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027106 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.022910 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027106 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024637 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1823 % Double Excitation Contribution (+/-): 1.3518 % / 1.4659 % ||T1||/||T2|| : 5.8729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.674447 | | 3 3 | 1 1 | 61 | | 0.674447 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.034312 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.037166 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.034312 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.037166 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.074088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.033572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9564 % Double Excitation Contribution (+/-): 0.7110 % / 2.3327 % ||T1||/||T2|| : 5.6441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.677323 | | 3 3 | 1 1 | 61 | | 0.677323 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.036256 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.035575 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.036256 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.035575 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.086032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196933 Printed all double excitations greater than 0.034892 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= 0.389780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342596 9.322508 2 0.389788 10.606680 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.000323958866048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7991 % Double Excitation Contribution (+/-): 0.2458 % / 0.9551 % ||T1||/||T2|| : 9.0704 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 | | 0.962632 | | 1 1 | 3 5 | 47 | | 0.226168 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.038126 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.028926 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.022895 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027075 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.022895 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027075 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024620 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1899 % Double Excitation Contribution (+/-): 1.3463 % / 1.4639 % ||T1||/||T2|| : 5.8809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.674469 | | 3 3 | 1 1 | 61 | | 0.674469 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.034265 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.037115 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.034265 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.037115 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.073842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197170 Printed all double excitations greater than 0.033527 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342815 9.328474 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342814 9.328455 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.047297832514289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8055 % Double Excitation Contribution (+/-): 0.2439 % / 0.9505 % ||T1||/||T2|| : 9.0950 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 | | 0.962625 | | 1 1 | 3 5 | 47 | | 0.226293 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.038118 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.028921 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.022765 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.026919 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.022765 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.026919 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024515 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021858 ******************************************************************************* -------------------------- 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= 0.540324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2391511878 6.5076348565 2 0.5108278681 13.9003333830 3 0.5361214891 14.5886078233 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.150961083539556 @@ 2 2 -123.879284403311772 @@ 2 3 -123.853990782269477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3913 % Double Excitation Contribution : 5.6087 % ||T1||/||T2|| : 4.1024 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 | | 0.948220 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.106860 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093747 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064511 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.060092 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194310 Printed all double excitations greater than 0.047365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9024 % Double Excitation Contribution : 23.0976 % ||T1||/||T2|| : 1.8247 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 | | 0.708010 | | 2 1 | 2 5 | 22 | | -0.466035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.171718 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.283528 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.158256 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.151865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.175388 Printed all double excitations greater than 0.096120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6661 % Double Excitation Contribution : 15.3339 % ||T1||/||T2|| : 2.3498 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 | | 0.442852 | | 2 1 | 2 5 | 22 | | 0.779504 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.143801 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.252745 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.122014 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.102855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.184028 Printed all double excitations greater than 0.078317 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= 0.536121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239162 6.507936 2 0.510870 13.901469 3 0.536134 14.588958 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.853977899677375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3915 % Double Excitation Contribution : 5.6085 % ||T1||/||T2|| : 4.1024 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 | | 0.948215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.106860 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093747 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064511 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.060092 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194311 Printed all double excitations greater than 0.047365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9182 % Double Excitation Contribution : 23.0818 % ||T1||/||T2|| : 1.8255 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 | | 0.707887 | | 2 1 | 2 5 | 22 | | -0.466373 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.171817 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.283402 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.158171 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.151811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.175406 Printed all double excitations greater than 0.096087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6672 % Double Excitation Contribution : 15.3328 % ||T1||/||T2|| : 2.3499 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 | | 0.443221 | | 2 1 | 2 5 | 22 | | 0.779293 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.143800 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.252654 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.122001 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.102955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.184030 Printed all double excitations greater than 0.078314 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= 0.510870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239237 6.509974 2 0.511099 13.907717 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= 0.511099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239237 6.509958 2 0.511097 13.907665 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.879014970071111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3997 % Double Excitation Contribution : 5.6003 % ||T1||/||T2|| : 4.1056 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 | | 0.948234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.106793 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093726 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064508 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.060084 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194319 Printed all double excitations greater than 0.047330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1817 % Double Excitation Contribution : 22.8183 % ||T1||/||T2|| : 1.8391 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 | | 0.708326 | | 2 1 | 2 5 | 22 | | -0.468187 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.172564 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.280857 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.156419 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.150212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.175706 Printed all double excitations greater than 0.095537 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239933 6.528902 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239931 6.528864 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.150180938356002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4686 % Double Excitation Contribution : 5.5314 % ||T1||/||T2|| : 4.1326 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 | | 0.948356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.106171 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093512 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064502 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.060021 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194390 Printed all double excitations greater than 0.047038 ******************************************************************************* -------------------------- 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= 0.527300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1317874427 3.5861187367 2 0.4901613112 13.3379677646 3 0.5147024038 14.0057648633 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.258324828700552 @@ 2 2 -123.899950960148800 @@ 2 3 -123.875409867585986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4053 % Double Excitation Contribution (+/-): 0.0811 % / 0.5136 % ||T1||/||T2|| : 12.9286 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 | | 0.960913 | | 2 1 | 2 5 | 22 | | 0.259120 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024364 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.025555 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021489 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.015534 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.019615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8381 % Double Excitation Contribution (+/-): 3.2794 % / 9.8825 % ||T1||/||T2|| : 2.5686 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 | | 0.895780 | | 2 1 | 2 4 | 17 | | 0.226457 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.151765 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.164170 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.205947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.186374 Printed all double excitations greater than 0.072559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3813 % Double Excitation Contribution (+/-): 6.1100 % / 17.5087 % ||T1||/||T2|| : 1.7983 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 | | 0.455862 | | 2 1 | 2 5 | 22 | | 0.709031 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.103433 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.222065 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.177293 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.308675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.174793 Printed all double excitations greater than 0.097198 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= 0.514702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131807 3.586650 2 0.490352 13.343166 3 0.514981 14.013357 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= 0.514981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131807 3.586639 2 0.490351 13.343138 3 0.514978 14.013256 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.875134565749121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4056 % Double Excitation Contribution (+/-): 0.0811 % / 0.5133 % ||T1||/||T2|| : 12.9323 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 | | 0.960905 | | 2 1 | 2 5 | 22 | | 0.259154 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024366 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.025555 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021491 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.015511 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.019587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.015419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1697 % Double Excitation Contribution (+/-): 3.1904 % / 9.6399 % ||T1||/||T2|| : 2.6065 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 | | 0.897391 | | 2 1 | 2 4 | 17 | | 0.226906 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.149117 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.161858 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.202583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.186729 Printed all double excitations greater than 0.071639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7179 % Double Excitation Contribution (+/-): 6.0258 % / 17.2562 % ||T1||/||T2|| : 1.8153 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 | | 0.440858 | | 2 1 | 2 5 | 22 | | 0.721283 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.101428 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.220668 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.177399 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.306401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.175178 Printed all double excitations greater than 0.096503 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= 0.490351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131851 3.587851 2 0.490704 13.352729 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= 0.490704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131851 3.587839 2 0.490704 13.352730 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.899408443408234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4069 % Double Excitation Contribution (+/-): 0.0809 % / 0.5123 % ||T1||/||T2|| : 12.9459 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 | | 0.960891 | | 2 1 | 2 5 | 22 | | 0.259224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024351 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.025548 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021483 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.015455 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.019528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7757 % Double Excitation Contribution (+/-): 3.0295 % / 9.1948 % ||T1||/||T2|| : 2.6796 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 | | 0.900266 | | 2 1 | 2 4 | 17 | | 0.227728 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.144214 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.157490 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.196290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.187377 Printed all double excitations greater than 0.069927 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132367 3.601889 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132367 3.601877 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.257745722758770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4206 % Double Excitation Contribution (+/-): 0.0785 % / 0.5009 % ||T1||/||T2|| : 13.0993 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 | | 0.960689 | | 2 1 | 2 5 | 22 | | 0.260171 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024141 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.025471 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021381 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015224 ******************************************************************************* -------------------------- 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= 0.540324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2391511878 6.5076348565 2 0.5108278681 13.9003333830 3 0.5361214891 14.5886078233 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.150961083539556 @@ 3 2 -123.879284403311772 @@ 3 3 -123.853990782269477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3913 % Double Excitation Contribution : 5.6087 % ||T1||/||T2|| : 4.1024 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 | | 0.948220 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.106860 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093747 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064511 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.060092 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194310 Printed all double excitations greater than 0.047365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9024 % Double Excitation Contribution : 23.0976 % ||T1||/||T2|| : 1.8247 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 | | 0.708010 | | 3 1 | 2 5 | 22 | | -0.466035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.171718 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.158256 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.283528 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.151865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.175388 Printed all double excitations greater than 0.096120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6661 % Double Excitation Contribution : 15.3339 % ||T1||/||T2|| : 2.3498 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 | | 0.442852 | | 3 1 | 2 5 | 22 | | 0.779504 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.143801 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.252745 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.122014 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.102855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.184028 Printed all double excitations greater than 0.078317 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= 0.536121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239162 6.507936 2 0.510870 13.901469 3 0.536134 14.588958 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.853977899677375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3915 % Double Excitation Contribution : 5.6085 % ||T1||/||T2|| : 4.1024 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 | | 0.948215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.106860 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093747 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064511 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.060092 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194311 Printed all double excitations greater than 0.047365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9182 % Double Excitation Contribution : 23.0818 % ||T1||/||T2|| : 1.8255 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 | | 0.707887 | | 3 1 | 2 5 | 22 | | -0.466373 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.171817 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.158171 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.283402 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.151811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.175406 Printed all double excitations greater than 0.096087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6672 % Double Excitation Contribution : 15.3328 % ||T1||/||T2|| : 2.3499 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 | | 0.443221 | | 3 1 | 2 5 | 22 | | 0.779293 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.143800 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.252654 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.122001 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.102955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.184030 Printed all double excitations greater than 0.078314 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= 0.510870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239237 6.509974 2 0.511099 13.907717 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= 0.511099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239237 6.509958 2 0.511097 13.907665 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.879014970071125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3997 % Double Excitation Contribution : 5.6003 % ||T1||/||T2|| : 4.1056 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 | | 0.948234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.106793 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093726 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064508 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.060084 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194319 Printed all double excitations greater than 0.047330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1817 % Double Excitation Contribution : 22.8183 % ||T1||/||T2|| : 1.8391 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 | | 0.708326 | | 3 1 | 2 5 | 22 | | -0.468187 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.172564 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.156419 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.280857 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.150212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.175706 Printed all double excitations greater than 0.095537 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239933 6.528902 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239931 6.528864 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.150180938356016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4686 % Double Excitation Contribution : 5.5314 % ||T1||/||T2|| : 4.1326 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 | | 0.948356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.106171 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093512 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064502 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.060021 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194390 Printed all double excitations greater than 0.047038 ******************************************************************************* -------------------------- 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= 0.527300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1317874427 3.5861187367 2 0.4901613112 13.3379677646 3 0.5147024038 14.0057648633 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.258324828700566 @@ 3 2 -123.899950960148800 @@ 3 3 -123.875409867586001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4053 % Double Excitation Contribution (+/-): 0.0811 % / 0.5136 % ||T1||/||T2|| : 12.9286 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 | | 0.960913 | | 3 1 | 2 5 | 22 | | 0.259120 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024364 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.025555 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021489 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.015534 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.019615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8381 % Double Excitation Contribution (+/-): 3.2794 % / 9.8825 % ||T1||/||T2|| : 2.5686 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 | | 0.895780 | | 3 1 | 2 4 | 17 | | 0.226457 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.164170 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.151765 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.205947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.186374 Printed all double excitations greater than 0.072559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3813 % Double Excitation Contribution (+/-): 6.1100 % / 17.5087 % ||T1||/||T2|| : 1.7983 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 | | 0.455862 | | 3 1 | 2 5 | 22 | | 0.709031 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.177293 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.103433 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.222065 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.308675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.174793 Printed all double excitations greater than 0.097198 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= 0.514702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131807 3.586650 2 0.490352 13.343166 3 0.514981 14.013357 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= 0.514981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131807 3.586639 2 0.490351 13.343138 3 0.514978 14.013256 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.875134565749121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4056 % Double Excitation Contribution (+/-): 0.0811 % / 0.5133 % ||T1||/||T2|| : 12.9323 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 | | 0.960905 | | 3 1 | 2 5 | 22 | | 0.259154 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024366 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.025555 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021491 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.015511 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.019587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.015419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1697 % Double Excitation Contribution (+/-): 3.1904 % / 9.6399 % ||T1||/||T2|| : 2.6065 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 | | 0.897391 | | 3 1 | 2 4 | 17 | | 0.226906 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.161858 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.149117 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.202583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.186729 Printed all double excitations greater than 0.071639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7179 % Double Excitation Contribution (+/-): 6.0258 % / 17.2562 % ||T1||/||T2|| : 1.8153 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 | | 0.440858 | | 3 1 | 2 5 | 22 | | 0.721283 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.177399 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.101428 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.220668 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.306401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.175178 Printed all double excitations greater than 0.096503 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= 0.490351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131851 3.587851 2 0.490704 13.352729 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= 0.490704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131851 3.587839 2 0.490704 13.352730 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.899408443408234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4069 % Double Excitation Contribution (+/-): 0.0809 % / 0.5123 % ||T1||/||T2|| : 12.9459 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 | | 0.960891 | | 3 1 | 2 5 | 22 | | 0.259224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024351 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.025548 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021483 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.015455 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.019528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7757 % Double Excitation Contribution (+/-): 3.0295 % / 9.1948 % ||T1||/||T2|| : 2.6796 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 | | 0.900266 | | 3 1 | 2 4 | 17 | | 0.227728 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.157490 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.144214 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.196290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.187377 Printed all double excitations greater than 0.069927 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132367 3.601889 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132367 3.601877 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.257745722758770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4206 % Double Excitation Contribution (+/-): 0.0785 % / 0.5009 % ||T1||/||T2|| : 13.0993 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 | | 0.960689 | | 3 1 | 2 5 | 22 | | 0.260171 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024141 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.025471 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021381 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015224 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.462665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3946323736 10.7384931385 2 0.4151199621 11.2959887808 3 0.4395646478 11.9611625151 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.995479897821284 @@ 4 2 -123.974992309317471 @@ 4 3 -123.950547623621858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.9035 % Double Excitation Contribution : 50.0965 % ||T1||/||T2|| : 0.9981 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 | | 0.480242 | | 3 2 | 1 1 | 11 | | 0.480242 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.620143 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.165286 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.165286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.141285 Printed all double excitations greater than 0.141558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4014 % Double Excitation Contribution : 9.5986 % ||T1||/||T2|| : 3.0689 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 | | 0.655299 | | 3 2 | 1 1 | 11 | | -0.655299 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.094575 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.068428 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.094575 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.094575 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.068428 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.094575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.190159 Printed all double excitations greater than 0.061963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.4671 % Double Excitation Contribution : 57.5329 % ||T1||/||T2|| : 0.8591 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 | | 0.440020 | | 3 2 | 1 1 | 11 | | 0.440020 | | 4 1 | 1 5 | 9 | | 0.130617 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.670427 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.175656 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.175656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.130334 Printed all double excitations greater than 0.151701 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394797 10.742986 2 0.415177 11.297549 3 0.439740 11.965937 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394796 10.742954 2 0.415177 11.297538 3 0.439739 11.965901 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.950373482022172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.1289 % Double Excitation Contribution : 49.8711 % ||T1||/||T2|| : 1.0026 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 | | 0.481387 | | 3 2 | 1 1 | 11 | | 0.481387 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.618560 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.164940 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.164940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.141604 Printed all double excitations greater than 0.141239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4444 % Double Excitation Contribution : 9.5556 % ||T1||/||T2|| : 3.0765 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 | | 0.655463 | | 3 2 | 1 1 | 11 | | -0.655463 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.094205 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.068285 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.094205 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.094205 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.068285 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.094205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.190205 Printed all double excitations greater than 0.061824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.2944 % Double Excitation Contribution : 57.7056 % ||T1||/||T2|| : 0.8561 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 | | 0.439042 | | 3 2 | 1 1 | 11 | | 0.439042 | | 4 1 | 1 5 | 9 | | 0.131021 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.671857 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.176128 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.176128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.130068 Printed all double excitations greater than 0.151928 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= 0.415177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394968 10.747629 2 0.415245 11.299385 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.974867487162413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.3596 % Double Excitation Contribution : 49.6404 % ||T1||/||T2|| : 1.0072 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 | | 0.482559 | | 3 2 | 1 1 | 11 | | 0.482559 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.616943 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.164577 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.164577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.141929 Printed all double excitations greater than 0.140912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4927 % Double Excitation Contribution : 9.5073 % ||T1||/||T2|| : 3.0852 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 | | 0.655655 | | 3 2 | 1 1 | 11 | | -0.655655 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.093830 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.068026 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.093830 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.093830 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.068026 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.093830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.190255 Printed all double excitations greater than 0.061668 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395106 10.751378 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.395106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395105 10.751354 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.995007253266479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5554 % Double Excitation Contribution : 49.4446 % ||T1||/||T2|| : 1.0112 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 | | 0.483551 | | 3 2 | 1 1 | 11 | | 0.483551 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.615561 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.164270 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.164270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.142205 Printed all double excitations greater than 0.140634 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.444521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3778143028 10.2808501527 2 0.4039215396 10.9912642043 3 0.4257397967 11.5849691815 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.012297968604841 @@ 4 2 -123.986190731790160 @@ 4 3 -123.964372474672857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.3879 % Double Excitation Contribution (+/-): 1.6146 % / 43.9975 % ||T1||/||T2|| : 1.0920 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 | | 0.508671 | | 3 2 | 1 1 | 11 | | -0.508671 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.598540 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.168199 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.168199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.147496 Printed all double excitations greater than 0.135073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9321 % Double Excitation Contribution (+/-): 0.7151 % / 2.3528 % ||T1||/||T2|| : 5.6210 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 | | 0.677219 | | 3 2 | 1 1 | 11 | | 0.677219 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.046619 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.036408 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.035764 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.040077 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.040077 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.036408 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.035764 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.046619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196908 Printed all double excitations greater than 0.035031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8298 % Double Excitation Contribution (+/-): 0.8616 % / 10.3087 % ||T1||/||T2|| : 2.8200 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 | | 0.649501 | | 3 2 | 1 1 | 11 | | -0.649501 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.249432 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.069691 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.069691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.188499 Printed all double excitations greater than 0.066844 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378018 10.286404 2 0.403946 10.991936 3 0.425846 11.587865 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378017 10.286378 2 0.403947 10.991951 3 0.425846 11.587864 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.964266087215009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.6330 % Double Excitation Contribution (+/-): 1.6041 % / 43.7629 % ||T1||/||T2|| : 1.0974 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 | | 0.509818 | | 3 2 | 1 1 | 11 | | -0.509818 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.596913 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.167790 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.167790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.147828 Printed all double excitations greater than 0.134710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9430 % Double Excitation Contribution (+/-): 0.7132 % / 2.3438 % ||T1||/||T2|| : 5.6314 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 | | 0.677262 | | 3 2 | 1 1 | 11 | | 0.677262 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.046454 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.036343 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.035701 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.039918 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.039918 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.036343 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.035701 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.046454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.034968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7804 % Double Excitation Contribution (+/-): 0.8596 % / 10.3600 % ||T1||/||T2|| : 2.8130 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 | | 0.649330 | | 3 2 | 1 1 | 11 | | -0.649330 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.250529 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.070030 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.070030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.188447 Printed all double excitations greater than 0.066991 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= 0.403947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378249 10.292682 2 0.403980 10.992858 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.986132175683949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.9132 % Double Excitation Contribution (+/-): 1.5916 % / 43.4952 % ||T1||/||T2|| : 1.1036 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 | | 0.511125 | | 3 2 | 1 1 | 11 | | -0.511125 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.595054 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.167315 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.167315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.148207 Printed all double excitations greater than 0.134293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9560 % Double Excitation Contribution (+/-): 0.7110 % / 2.3330 % ||T1||/||T2|| : 5.6437 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 | | 0.677317 | | 3 2 | 1 1 | 11 | | 0.677317 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.046272 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.036262 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.035613 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.039734 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.039734 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.036262 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.035613 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.046272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196932 Printed all double excitations greater than 0.034894 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378519 10.300025 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378518 10.300005 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.011594051363943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.2392 % Double Excitation Contribution (+/-): 1.5780 % / 43.1827 % ||T1||/||T2|| : 1.1109 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 | | 0.512645 | | 3 2 | 1 1 | 11 | | -0.512645 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.592874 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.166759 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.166759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.148646 Printed all double excitations greater than 0.133807 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1060588882 Total MP2 energy: -124.3671976355 Total CC2 energy: -124.3730073532 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3924282 | 10.67851 | 86128.030 | 96.77 | | ^1A1 | 2 | 0.4089059 | 11.12689 | 89744.460 | 94.78 | | ^1A1 | 3 | 0.4604448 | 12.52934 | 101055.950 | 92.93 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3421511 | 9.31041 | 75093.496 | 99.47 | | ^3A1 | 2 | 0.3843437 | 10.45852 | 84353.684 | 98.23 | | ^3A1 | 3 | 0.3977521 | 10.82338 | 87296.491 | 98.05 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2413301 | 6.56693 | 52965.844 | 97.44 | | ^1B1 | 2 | 0.5215501 | 14.19210 | 114467.007 | 93.88 | | ^1B1 | 3 | 0.5459713 | 14.85664 | 119826.853 | 96.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1241353 | 3.37789 | 27244.552 | 99.72 | | ^3B1 | 2 | 0.4914214 | 13.37226 | 107854.534 | 98.08 | | ^3B1 | 3 | 0.5224898 | 14.21767 | 114673.251 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2413301 | 6.56693 | 52965.844 | 97.44 | | ^1B2 | 2 | 0.5215501 | 14.19210 | 114467.007 | 93.88 | | ^1B2 | 3 | 0.5459713 | 14.85664 | 119826.853 | 96.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1241353 | 3.37789 | 27244.552 | 99.72 | | ^3B2 | 2 | 0.4914214 | 13.37226 | 107854.534 | 98.08 | | ^3B2 | 3 | 0.5224898 | 14.21767 | 114673.251 | 99.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4089063 | 11.12691 | 89744.562 | 93.20 | | ^1A2 | 2 | 0.4090652 | 11.13123 | 89779.440 | 93.86 | | ^1A2 | 3 | 0.7760287 | 21.11681 | 170318.602 | 92.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3977561 | 10.82349 | 87297.374 | 98.05 | | ^3A2 | 2 | 0.4076329 | 11.09226 | 89465.078 | 97.81 | | ^3A2 | 3 | 0.7768869 | 21.14017 | 170506.974 | 97.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9805791682 2 ^1A1 -123.9641015011 3 ^1A1 -123.9125625619 1 ^3A1 -124.0308562065 2 ^3A1 -123.9886636873 3 ^3A1 -123.9752552723 1 ^1B1 -124.1316772080 2 ^1B1 -123.8514572887 3 ^1B1 -123.8270360329 1 ^3B1 -124.2488720399 2 ^3B1 -123.8815859324 3 ^3B1 -123.8505175734 1 ^1B2 -124.1316772080 2 ^1B2 -123.8514572887 3 ^1B2 -123.8270360329 1 ^3B2 -124.2488720399 2 ^3B2 -123.8815859324 3 ^3B2 -123.8505175734 1 ^1A2 -123.9641010378 2 ^1A2 -123.9639421206 3 ^1A2 -123.5969786959 1 ^3A2 -123.9752512465 2 ^3A2 -123.9653744601 3 ^3A2 -123.5961204109 Total SCF energy: -124.1060588882 Total RSTAR energy: -124.3730073532 Total CCSD energy: -124.3824926208 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3979909 | 10.82988 | 87348.898 | 94.81 | | ^1A1 | 2 | 0.4051839 | 11.02561 | 88927.582 | 80.74 | | ^1A1 | 3 | 0.4626651 | 12.58976 | 101543.247 | 34.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3496826 | 9.51535 | 76746.453 | 99.07 | | ^3A1 | 2 | 0.3889517 | 10.58392 | 85365.038 | 98.14 | | ^3A1 | 3 | 0.4046731 | 11.01171 | 88815.470 | 98.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2419497 | 6.58379 | 53101.825 | 95.03 | | ^1B1 | 2 | 0.5233299 | 14.24053 | 114857.629 | 88.50 | | ^1B1 | 3 | 0.5403245 | 14.70298 | 118587.512 | 89.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1323030 | 3.60015 | 29037.143 | 99.51 | | ^3B1 | 2 | 0.4998012 | 13.60028 | 109693.680 | 97.81 | | ^3B1 | 3 | 0.5273003 | 14.34857 | 115729.031 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2419497 | 6.58379 | 53101.825 | 95.03 | | ^1B2 | 2 | 0.5233299 | 14.24053 | 114857.629 | 88.50 | | ^1B2 | 3 | 0.5403245 | 14.70298 | 118587.512 | 89.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1323030 | 3.60015 | 29037.143 | 99.51 | | ^3B2 | 2 | 0.4998012 | 13.60028 | 109693.680 | 97.81 | | ^3B2 | 3 | 0.5273003 | 14.34857 | 115729.031 | 98.86 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4051844 | 11.02563 | 88927.699 | 72.26 | | ^1A2 | 2 | 0.4177504 | 11.36757 | 91685.618 | 93.84 | | ^1A2 | 3 | 0.4626648 | 12.58975 | 101543.192 | 23.30 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3971007 | 10.80566 | 87153.534 | 83.54 | | ^3A2 | 2 | 0.4046713 | 11.01167 | 88815.084 | 98.02 | | ^3A2 | 3 | 0.4445214 | 12.09604 | 97561.179 | 70.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9845017526 2 ^1A1 -123.9773087379 3 ^1A1 -123.9198275392 1 ^3A1 -124.0328100462 2 ^3A1 -123.9935408847 3 ^3A1 -123.9778195579 1 ^1B1 -124.1405428992 2 ^1B1 -123.8591627535 3 ^1B1 -123.8421681544 1 ^3B1 -124.2501896618 2 ^3B1 -123.8826914348 3 ^3B1 -123.8551923512 1 ^1B2 -124.1405428992 2 ^1B2 -123.8591627535 3 ^1B2 -123.8421681544 1 ^3B2 -124.2501896618 2 ^3B2 -123.8826914348 3 ^3B2 -123.8551923512 1 ^1A2 -123.9773082056 2 ^1A2 -123.9647422029 3 ^1A2 -123.9198277922 1 ^3A2 -123.9853918973 2 ^3A2 -123.9778213204 3 ^3A2 -123.9379711794 Total SCF energy: -124.1060588882 Total RSTAR energy: -124.3824926208 Total CC3 energy: -124.3901122714 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3898441 | 10.60820 | 85560.894 | 93.38 | | ^1A1 | 2 | 0.3951050 | 10.75135 | 86715.515 | 63.30 | | ^1A1 | 3 | 0.4397404 | 11.96594 | 96511.857 | 55.30 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3428144 | 9.32846 | 75239.072 | 98.81 | | ^3A1 | 2 | 0.3897883 | 10.60668 | 85548.645 | 97.19 | | ^3A1 | 3 | 0.4039828 | 10.99293 | 88663.975 | 96.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2399313 | 6.52886 | 52658.840 | 94.47 | | ^1B1 | 2 | 0.5110973 | 13.90767 | 112172.891 | 77.18 | | ^1B1 | 3 | 0.5361344 | 14.58896 | 117667.893 | 84.67 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1323665 | 3.60188 | 29051.099 | 99.42 | | ^3B1 | 2 | 0.4907038 | 13.35273 | 107697.041 | 87.78 | | ^3B1 | 3 | 0.5149777 | 14.01326 | 113024.541 | 76.72 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2399313 | 6.52886 | 52658.840 | 94.47 | | ^1B2 | 2 | 0.5110973 | 13.90767 | 112172.891 | 77.18 | | ^1B2 | 3 | 0.5361344 | 14.58896 | 117667.893 | 84.67 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1323665 | 3.60188 | 29051.099 | 99.42 | | ^3B2 | 2 | 0.4907038 | 13.35273 | 107697.041 | 87.78 | | ^3B2 | 3 | 0.5149777 | 14.01326 | 113024.541 | 76.72 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3951050 | 10.75135 | 86715.527 | 50.56 | | ^1A2 | 2 | 0.4152448 | 11.29939 | 91135.695 | 90.49 | | ^1A2 | 3 | 0.4397388 | 11.96590 | 96511.508 | 42.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3785182 | 10.30000 | 83075.146 | 55.24 | | ^3A2 | 2 | 0.4039801 | 10.99286 | 88663.382 | 96.96 | | ^3A2 | 3 | 0.4258462 | 11.58786 | 93462.433 | 88.78 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0002681513 2 ^1A1 -123.9950073103 3 ^1A1 -123.9503718888 1 ^3A1 -124.0472978325 2 ^3A1 -124.0003239589 3 ^3A1 -123.9861294748 1 ^1B1 -124.1501809384 2 ^1B1 -123.8790149701 3 ^1B1 -123.8539778997 1 ^3B1 -124.2577457228 2 ^3B1 -123.8994084434 3 ^3B1 -123.8751345657 1 ^1B2 -124.1501809384 2 ^1B2 -123.8790149701 3 ^1B2 -123.8539778997 1 ^3B2 -124.2577457228 2 ^3B2 -123.8994084434 3 ^3B2 -123.8751345657 1 ^1A2 -123.9950072533 2 ^1A2 -123.9748674872 3 ^1A2 -123.9503734820 1 ^3A2 -124.0115940514 2 ^3A2 -123.9861321757 3 ^3A2 -123.9642660872 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1651.453 219.855 Date and time (Linux) : Wed Oct 9 15:36:36 2019 Host name : nazare022.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 27 minutes 32 seconds Total wall time used in DALTON: 3 minutes 40 seconds Date and time (Linux) : Wed Oct 9 15:36:36 2019 Host name : nazare022.cluster