************************************************************************ *************** 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 15:33:06 2019 Host name : nazare063.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 2.700 ******************************************************************* *********** 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 0.99058294 Isotope 1 5 : 0.00000000 0.00000000 -1.70941706 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 -1.7094170638 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9905829362 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 : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 14.228987 0.000000 1.000000 0.000000 IC 14.228987 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 35517.57 MHz ( 1.184739 cm-1) @ Nuclear repulsion energy : 16.666666666667 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 0.36816111 0.93577213 3.12139985 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383992 -7.699447 -1.693588 -0.800667 -0.409118 -0.198288 Huckel EWMO eigenvalues for symmetry : 2 -0.757554 -0.282346 Huckel EWMO eigenvalues for symmetry : 3 -0.757554 -0.282346 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:33:06 2019 Host name : nazare063.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 -123.977626876 1.28D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.995978 @ MULPOP B 0.43; F -0.43; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.079318357 3.85D-01 -1.02D-01 5 1 1 0 Virial theorem: -V/T = 2.006579 @ MULPOP B 0.25; F -0.25; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.089216546 1.70D-01 -9.90D-03 5 1 1 0 Virial theorem: -V/T = 2.000924 @ MULPOP B 0.30; F -0.30; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.091294164 4.75D-02 -2.08D-03 5 1 1 0 Virial theorem: -V/T = 2.003041 @ MULPOP B 0.28; F -0.28; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.091619988 1.49D-02 -3.26D-04 5 1 1 0 Virial theorem: -V/T = 2.002713 @ MULPOP B 0.28; F -0.28; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.091662494 2.45D-03 -4.25D-05 5 1 1 0 Virial theorem: -V/T = 2.002710 @ MULPOP B 0.28; F -0.28; ----------------------------------------------------------------------------- @ 7 -124.091663388 2.46D-04 -8.94D-07 5 1 1 0 Virial theorem: -V/T = 2.002723 @ MULPOP B 0.28; F -0.28; ----------------------------------------------------------------------------- @ 8 -124.091663400 3.61D-05 -1.12D-08 5 1 1 0 Virial theorem: -V/T = 2.002721 @ MULPOP B 0.28; F -0.28; ----------------------------------------------------------------------------- @ 9 -124.091663400 4.53D-06 -1.20D-10 5 1 1 0 Virial theorem: -V/T = 2.002722 @ MULPOP B 0.28; F -0.28; ----------------------------------------------------------------------------- @ 10 -124.091663400 5.23D-07 -1.31D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.091663399692 5.23D-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 -26.34037339 -7.75342788 -1.61982714 -0.78042771 -0.42406927 0.22835042 0.43439629 0.59559747 0.87441734 1.10177379 1.63295307 1.68021199 2.29289284 3.95725849 4.31703843 8.09780235 2 B1 -0.68092363 0.07795057 0.46223178 0.97328286 1.55874424 4.08035319 3 B2 -0.68092363 0.07795057 0.46223178 0.97328286 1.55874424 4.08035319 4 A2 0.87441734 3.95725849 E(LUMO) : 0.07795057 au (symmetry 2) - E(HOMO) : -0.42406927 au (symmetry 1) ------------------------------------------ gap : 0.50201984 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.091663399692 @ Nuclear repulsion: 16.666666666667 @ Electronic energy: -140.758330066358 @ Final gradient norm: 0.000000522548 Date and time (Linux) : Wed Oct 9 15:33:06 2019 Host name : nazare063.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 0.0001 1.0004 -0.0127 -0.0042 -0.0003 0.0697 0.5956 2 B :s 0.0006 0.0039 0.1419 -0.5184 -0.8098 0.0454 2.6066 3 B :s 0.0001 0.0009 -0.0589 0.2318 -0.1183 -0.6910 -3.4950 4 B :pz 0.0008 0.0068 0.1250 -0.2829 0.4897 -0.2795 -0.5769 5 B :pz 0.0001 -0.0036 -0.0537 0.1624 -0.1030 -0.9876 0.6160 6 B :dxx -0.0000 -0.0013 -0.0083 0.0083 -0.0071 0.0050 0.1773 7 B :dyy -0.0000 -0.0013 -0.0083 0.0083 -0.0071 0.0050 0.1773 8 B :dzz 0.0002 0.0005 0.0161 -0.0299 0.0288 0.0071 0.1956 9 F :s 1.0005 0.0003 -0.0045 0.0026 0.0000 -0.0326 0.0023 10 F :s 0.0036 0.0017 0.9425 0.2196 0.0735 0.2019 0.0494 11 F :s -0.0022 -0.0046 -0.0212 0.0838 0.0199 0.6911 0.0534 12 F :pz -0.0011 -0.0013 -0.0791 0.8245 -0.2868 -0.1912 0.0771 13 F :pz 0.0013 0.0030 0.0147 -0.0326 -0.0073 -0.1284 0.0300 14 F :dxx -0.0005 0.0002 -0.0015 0.0022 -0.0014 -0.0157 -0.0012 15 F :dyy -0.0005 0.0002 -0.0015 0.0022 -0.0014 -0.0157 -0.0012 16 F :dzz -0.0006 0.0002 0.0054 -0.0134 0.0027 -0.0118 -0.0016 Orbital 8 9 10 11 12 13 14 1 B :s -0.2599 0.0000 -0.2528 0.1698 -0.1608 0.1781 0.0000 2 B :s -1.3454 0.0000 -1.3698 -0.6202 -2.0854 0.5774 0.0000 3 B :s 1.4060 -0.0000 0.4365 -0.9831 0.0267 0.1219 -0.0000 4 B :pz -1.5422 0.0000 -1.3187 0.6277 0.3724 1.2483 0.0000 5 B :pz 1.5250 -0.0000 0.4637 -0.5304 0.0608 -0.0077 -0.0000 6 B :dxx -0.1266 -0.4995 0.3810 0.5775 0.4618 -0.0366 -0.0330 7 B :dyy -0.1266 0.4995 0.3810 0.5775 0.4618 -0.0366 0.0330 8 B :dzz 0.1711 0.0000 -0.6763 0.3898 1.0115 0.4648 0.0000 9 F :s 0.0449 -0.0000 0.0257 -0.0878 0.0325 0.7345 0.0000 10 F :s 0.2420 -0.0000 0.4177 -0.4037 0.0557 2.8994 0.0000 11 F :s -0.4729 0.0000 0.7229 0.4560 -0.7685 -4.9223 -0.0000 12 F :pz -0.5369 0.0000 0.1343 -1.0236 0.8200 -0.2282 0.0000 13 F :pz 0.0578 -0.0000 -1.1892 1.5955 -0.5401 1.1556 -0.0000 14 F :dxx 0.0202 -0.0092 0.0152 -0.0271 0.0180 0.1109 0.5005 15 F :dyy 0.0202 0.0092 0.0152 -0.0271 0.0180 0.1109 -0.5005 16 F :dzz -0.0095 0.0000 -0.0069 -0.0152 -0.0216 0.2288 -0.0000 Orbital 15 1 B :s -0.2030 2 B :s -0.9124 3 B :s 0.5333 4 B :pz -0.9727 5 B :pz 0.3899 6 B :dxx 0.0588 7 B :dyy 0.0588 8 B :dzz -0.2749 9 F :s -0.2243 10 F :s -0.9013 11 F :s 1.5641 12 F :pz 0.1285 13 F :pz -0.7162 14 F :dxx -0.2973 15 F :dyy -0.2973 16 F :dzz 0.5966 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.1647 -0.6737 1.6783 -0.0300 -0.1420 0.1573 2 B :px 0.0230 -0.4003 -1.7858 0.1339 -0.2156 -0.0366 3 B :dxz -0.0435 -0.0006 0.0226 1.0591 -0.4181 0.2594 4 F :px -0.9291 0.2770 -0.0522 -0.3832 -1.3134 0.0936 5 F :px -0.0212 0.1016 0.0559 -0.0345 1.8875 -0.2370 6 F :dxz 0.0139 0.0059 -0.0142 -0.0287 0.0415 1.0175 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.1647 -0.6737 1.6783 -0.0300 -0.1420 0.1573 2 B :py 0.0230 -0.4003 -1.7858 0.1339 -0.2156 -0.0366 3 B :dyz -0.0435 -0.0006 0.0226 1.0591 -0.4181 0.2594 4 F :py -0.9291 0.2770 -0.0522 -0.3832 -1.3134 0.0936 5 F :py -0.0212 0.1016 0.0559 -0.0345 1.8875 -0.2370 6 F :dyz 0.0139 0.0059 -0.0142 -0.0287 0.0415 1.0175 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9990 -0.0659 2 F :dxy -0.0183 1.0010 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 15:33:06 2019 Host name : nazare063.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 : -124.3552328968785048 Iter. 1: Coupled cluster CC2 energy : -124.3547427136342378 Iter. 2: Coupled cluster CC2 energy : -124.3598608922507367 Iter. 3: Coupled cluster CC2 energy : -124.3623785604315799 Iter. 4: Coupled cluster CC2 energy : -124.3625163529033273 Iter. 5: Coupled cluster CC2 energy : -124.3625032799392187 Iter. 6: Coupled cluster CC2 energy : -124.3625089371977737 Iter. 7: Coupled cluster CC2 energy : -124.3625117976993693 Iter. 8: Coupled cluster CC2 energy : -124.3625106389383888 Iter. 9: Coupled cluster CC2 energy : -124.3625105750506350 Iter. 10: Coupled cluster CC2 energy : -124.3625106787536510 Iter. 11: Coupled cluster CC2 energy : -124.3625106724669109 CC2 energy converged to within 0.10D-07 is -124.362510672467 Final 2-norm of the CC vector function: 6.26312199D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0916633997 Total MP2 energy: -124.3552328969 Total CC2 energy: -124.3625106725 +--------------------------------------------+ ! 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 0.3532150240 9.6114697255 2 0.3653768390 9.9424095477 3 0.4194207912 11.4130202951 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.009295648514197 @@ 1 2 -123.997133833455948 @@ 1 3 -123.943089881263674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9960 % Double Excitation Contribution : 6.0040 % ||T1||/||T2|| : 3.9567 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 | | 0.673248 | | 3 3 | 1 1 | 61 | | -0.673248 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 4 | 56 36 | 1576 | -0.055045 | | 3 1 3 1 | 1 3 1 4 | 61 36 | 1866 | 0.055045 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.096385 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.096385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.193903 Printed all double excitations greater than 0.049006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3251 % Double Excitation Contribution : 6.6749 % ||T1||/||T2|| : 3.7392 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 | | 0.539015 | | 2 2 | 1 1 | 56 | | 0.547741 | | 3 3 | 1 1 | 61 | | 0.547741 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.080505 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.134326 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.080505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.193210 Printed all double excitations greater than 0.051672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7001 % Double Excitation Contribution : 5.2999 % ||T1||/||T2|| : 4.2271 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 | | 0.749372 | | 2 2 | 1 1 | 56 | | -0.421391 | | 3 3 | 1 1 | 61 | | -0.421391 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.062671 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.065435 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.109181 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.065435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194628 Printed all double excitations greater than 0.046043 -------------------------- 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 0.3257049236 8.8628818147 2 0.3358465839 9.1388504312 3 0.3451677286 9.3924916792 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.036805748882315 @@ 1 2 -124.026664088527824 @@ 1 3 -124.017342943890242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0633 % Double Excitation Contribution (+/-): 0.4295 % / 0.5072 % ||T1||/||T2|| : 10.2838 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 | | 0.818161 | | 1 1 | 3 5 | 47 | | 0.237871 | | 2 2 | 1 1 | 56 | | 0.352435 | | 3 3 | 1 1 | 61 | | 0.352435 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.019374 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.020853 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.020853 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.036509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1551 % Double Excitation Contribution (+/-): 0.9397 % / 0.9052 % ||T1||/||T2|| : 7.2941 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 | | -0.416087 | | 2 2 | 1 1 | 56 | | 0.614977 | | 3 3 | 1 1 | 61 | | 0.614977 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.064446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198147 Printed all double excitations greater than 0.027165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6841 % Double Excitation Contribution (+/-): 0.6355 % / 1.6804 % ||T1||/||T2|| : 6.4946 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 | | 0.685413 | | 3 3 | 1 1 | 61 | | -0.685413 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.080786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197671 Printed all double excitations greater than 0.030436 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2321675141 6.3175994281 2 0.4746620628 12.9162117617 3 0.5215190055 14.1912540316 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.130343158334085 @@ 2 2 -123.887848609630552 @@ 2 3 -123.840991666961855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1629 % Double Excitation Contribution : 2.8371 % ||T1||/||T2|| : 5.8522 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 | | 0.955755 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.035177 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.047881 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.040856 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052327 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.042827 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.046313 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.043925 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.046313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2278 % Double Excitation Contribution : 6.7722 % ||T1||/||T2|| : 3.7103 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 | | 0.920854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.074194 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.100179 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.092065 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.071828 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.053237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.193109 Printed all double excitations greater than 0.052047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0787 % Double Excitation Contribution : 5.9213 % ||T1||/||T2|| : 3.9860 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 | | 0.936947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.120011 | | 2 1 1 1 | 2 1 3 5 | 12 45 | 1684 | 0.056050 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.098046 | | 2 1 1 1 | 2 1 4 5 | 17 45 | 1689 | 0.049737 | | 1 1 2 1 | 2 11 1 4 | 27 44 | 1661 | -0.061517 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.055875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.193988 Printed all double excitations greater than 0.048667 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1171660479 3.1882503463 2 0.4382051570 11.9241688903 3 0.4976766263 13.5424698909 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.245344624548821 @@ 2 2 -123.924305515453952 @@ 2 3 -123.864834046155408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6937 % Double Excitation Contribution (+/-): 0.0702 % / 0.2361 % ||T1||/||T2|| : 18.0409 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 | | 0.962953 | | 2 1 | 2 5 | 22 | | -0.254993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.011970 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.015809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199693 Printed all double excitations greater than 0.011069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7960 % Double Excitation Contribution (+/-): 0.6662 % / 1.5378 % ||T1||/||T2|| : 6.6612 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 | | 0.950603 | | 2 1 | 2 4 | 17 | | -0.213951 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.034644 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049184 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.045503 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197784 Printed all double excitations greater than 0.029692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1461 % Double Excitation Contribution (+/-): 0.5195 % / 1.3344 % ||T1||/||T2|| : 7.2761 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 | | -0.962256 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | -0.054512 | | 2 1 1 1 | 2 1 3 5 | 12 45 | (-) 1684 | 0.028505 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | 0.041945 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | -0.048853 | | 1 1 2 1 | 2 11 1 4 | 27 44 | (-) 1661 | -0.030988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198137 Printed all double excitations greater than 0.027231 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2321675141 6.3175994281 2 0.4746620628 12.9162117617 3 0.5215190055 14.1912540316 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.130343158334085 @@ 3 2 -123.887848609630566 @@ 3 3 -123.840991666961855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1629 % Double Excitation Contribution : 2.8371 % ||T1||/||T2|| : 5.8522 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 | | 0.955755 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.035177 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.040856 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.047881 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052327 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.042827 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.046313 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.043925 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.046313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2278 % Double Excitation Contribution : 6.7722 % ||T1||/||T2|| : 3.7103 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 | | 0.920854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.074194 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.092065 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.100179 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.053237 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.071828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.193109 Printed all double excitations greater than 0.052047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0787 % Double Excitation Contribution : 5.9213 % ||T1||/||T2|| : 3.9860 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 | | 0.936947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 1 5 | 5 48 | 1791 | -0.061517 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.055875 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.098046 | | 1 1 3 1 | 1 4 1 5 | 28 48 | 1814 | 0.049737 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.120011 | | 1 1 3 1 | 6 4 1 5 | 33 48 | 1819 | 0.056050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.193988 Printed all double excitations greater than 0.048667 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1171660479 3.1882503463 2 0.4382051570 11.9241688903 3 0.4976766263 13.5424698909 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.245344624548821 @@ 3 2 -123.924305515453966 @@ 3 3 -123.864834046155394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6937 % Double Excitation Contribution (+/-): 0.0702 % / 0.2361 % ||T1||/||T2|| : 18.0409 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 | | 0.962953 | | 3 1 | 2 5 | 22 | | -0.254993 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.011970 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.015809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199693 Printed all double excitations greater than 0.011069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7960 % Double Excitation Contribution (+/-): 0.6662 % / 1.5378 % ||T1||/||T2|| : 6.6612 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 | | 0.950603 | | 3 1 | 2 4 | 17 | | -0.213951 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.034644 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049422 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049184 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.045503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197784 Printed all double excitations greater than 0.029692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1461 % Double Excitation Contribution (+/-): 0.5195 % / 1.3344 % ||T1||/||T2|| : 7.2761 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 | | -0.962256 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 1 5 | 5 48 | (-) 1791 | -0.030988 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | -0.048853 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | -0.054512 | | 1 1 3 1 | 6 4 1 5 | 33 48 | (-) 1819 | 0.028505 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | -0.041945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198137 Printed all double excitations greater than 0.027231 ******************************************************************************* -------------------------- 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 0.3532151203 9.6114723474 2 0.3540610971 9.6344925481 3 0.7341331603 19.9767794864 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.009295552162342 @@ 4 2 -124.008449575324349 @@ 4 3 -123.628377512159091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1870 % Double Excitation Contribution : 7.8130 % ||T1||/||T2|| : 3.4350 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 | | 0.666738 | | 3 2 | 1 1 | 11 | | 0.666738 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.099360 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.091542 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.091542 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.099360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.192028 Printed all double excitations greater than 0.055903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8806 % Double Excitation Contribution : 7.1194 % ||T1||/||T2|| : 3.6119 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 | | -0.669087 | | 3 2 | 1 1 | 11 | | 0.669087 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 3 4 | 6 35 | 2130 | -0.054651 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.087725 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.087725 | | 3 1 2 1 | 1 7 1 5 | 11 51 | 2455 | 0.054651 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.087725 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.087725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192749 Printed all double excitations greater than 0.053364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4554 % Double Excitation Contribution : 8.5446 % ||T1||/||T2|| : 3.2716 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 | | 0.663772 | | 3 2 | 2 1 | 12 | | 0.663772 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 5 1 4 | 11 38 | 2195 | -0.061402 | | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.098963 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.091578 | | 2 1 3 1 | 1 10 1 5 | 16 54 | 2520 | -0.061402 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.091578 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.098963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.191265 Printed all double excitations greater than 0.058462 ******************************************************************************* -------------------------- 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 0.3451654629 9.3924300273 2 0.3527829025 9.5997111022 3 0.7354992534 20.0139527707 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.017345209553767 @@ 4 2 -124.009727769981609 @@ 4 3 -123.627011419055492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6841 % Double Excitation Contribution (+/-): 0.6355 % / 1.6804 % ||T1||/||T2|| : 6.4946 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 | | 0.685407 | | 3 2 | 1 1 | 11 | | 0.685407 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042401 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.038383 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.038383 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.042401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197671 Printed all double excitations greater than 0.030436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4411 % Double Excitation Contribution (+/-): 0.6580 % / 1.9009 % ||T1||/||T2|| : 6.1709 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 | | -0.685419 | | 3 2 | 1 1 | 11 | | 0.685419 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.048901 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.040843 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.040843 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.048901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197425 Printed all double excitations greater than 0.031993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9383 % Double Excitation Contribution (+/-): 0.9088 % / 2.1529 % ||T1||/||T2|| : 5.6269 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 | | 0.683532 | | 3 2 | 2 1 | 12 | | 0.683532 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.037503 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.049790 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.045984 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.037503 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.045984 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.049790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.196915 Printed all double excitations greater than 0.034995 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 : -124.3625106724669109 Iter. 1: Coupled cluster CCSD energy : -124.3602935958800089 Iter. 2: Coupled cluster CCSD energy : -124.3685714529692916 Iter. 3: Coupled cluster CCSD energy : -124.3713632164000700 Iter. 4: Coupled cluster CCSD energy : -124.3710166849220116 Iter. 5: Coupled cluster CCSD energy : -124.3710137794147670 Iter. 6: Coupled cluster CCSD energy : -124.3709524876976076 Iter. 7: Coupled cluster CCSD energy : -124.3709434331786809 Iter. 8: Coupled cluster CCSD energy : -124.3709416810092705 Iter. 9: Coupled cluster CCSD energy : -124.3709422316814965 Iter. 10: Coupled cluster CCSD energy : -124.3709418557468211 Iter. 11: Coupled cluster CCSD energy : -124.3709419424843361 Iter. 12: Coupled cluster CCSD energy : -124.3709419124058400 Iter. 13: Coupled cluster CCSD energy : -124.3709419021608369 Iter. 14: Coupled cluster CCSD energy : -124.3709418958787865 CCSD energy converged to within 0.10D-07 is -124.370941895879 Final 2-norm of the CC vector function: 6.60529912D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0916633997 Total RSTAR energy: -124.3625106725 Total CCSD energy: -124.3709418959 +--------------------------------------------+ ! 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 0.3610542042 9.8247846711 2 0.3852251525 10.4825096310 3 0.4357706958 11.8579238320 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.009887691679111 @@ 1 2 -123.985716743417342 @@ 1 3 -123.935171200035526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7770 % Double Excitation Contribution : 10.2230 % ||T1||/||T2|| : 2.9634 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 | | 0.656578 | | 3 3 | 1 1 | 61 | | -0.656578 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.072844 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.072844 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.127782 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.066210 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.127782 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.066210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.189501 Printed all double excitations greater than 0.063947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5353 % Double Excitation Contribution : 5.4647 % ||T1||/||T2|| : 4.1592 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 | | 0.774385 | | 2 2 | 1 1 | 56 | | 0.394234 | | 3 3 | 1 1 | 61 | | 0.394234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.049169 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.077730 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.060388 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.059114 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.059114 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.061347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.194459 Printed all double excitations greater than 0.046753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0585 % Double Excitation Contribution : 15.9415 % ||T1||/||T2|| : 2.2963 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 | | 0.437381 | | 2 2 | 1 1 | 56 | | -0.544393 | | 3 3 | 1 1 | 61 | | -0.544393 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.086059 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.198432 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.115046 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.198432 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.115046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.183367 Printed all double excitations greater than 0.079854 -------------------------- 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 0.3349529467 9.1145333244 2 0.3430963550 9.3361267376 3 0.3562729630 9.6946804796 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.035988949197161 @@ 1 2 -124.027845540853392 @@ 1 3 -124.014668932885257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0072 % Double Excitation Contribution (+/-): 0.2977 % / 0.6951 % ||T1||/||T2|| : 9.9862 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 | | 0.900308 | | 1 1 | 3 5 | 47 | | 0.262235 | | 2 2 | 1 1 | 56 | | 0.222608 | | 3 3 | 1 1 | 61 | | 0.222608 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.029254 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.022112 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.024858 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.024858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9435 % Double Excitation Contribution (+/-): 0.7941 % / 1.2624 % ||T1||/||T2|| : 6.9012 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 | | -0.221435 | | 2 2 | 1 1 | 56 | | 0.663745 | | 3 3 | 1 1 | 61 | | 0.663745 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.034173 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.034173 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.046793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.028681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8113 % Double Excitation Contribution (+/-): 0.5808 % / 1.6079 % ||T1||/||T2|| : 6.6850 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 | | 0.685099 | | 3 3 | 1 1 | 61 | | -0.685099 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.032361 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030319 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.032361 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.030319 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.058328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197799 Printed all double excitations greater than 0.029589 ******************************************************************************* -------------------------- 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 0.2332494086 6.3470392738 2 0.4802788663 13.0690527589 3 0.5237330125 14.2515002271 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.137692487293037 @@ 2 2 -123.890663029576814 @@ 2 3 -123.847208883359500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7770 % Double Excitation Contribution : 5.2230 % ||T1||/||T2|| : 4.2598 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 | | 0.943882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.104905 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.080299 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064939 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.057655 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.194707 Printed all double excitations greater than 0.045708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8272 % Double Excitation Contribution : 11.1728 % ||T1||/||T2|| : 2.8196 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 | | -0.198149 | | 2 1 | 1 4 | 16 | | 0.890759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.106818 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.076521 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.069601 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.155098 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.082600 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.070711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.188496 Printed all double excitations greater than 0.066851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5536 % Double Excitation Contribution : 8.4464 % ||T1||/||T2|| : 3.2923 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 | | 0.893725 | | 2 1 | 2 5 | 22 | | 0.209909 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.074744 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.072925 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.093556 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.068597 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.093819 | | 4 1 3 1 | 2 11 1 4 | 38 44 | 1672 | 0.070513 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.082590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.191367 Printed all double excitations greater than 0.058125 ******************************************************************************* -------------------------- 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 0.1257236926 3.4211157048 2 0.4455514355 12.1240712956 3 0.4981892639 13.5564194686 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.245218203234487 @@ 2 2 -123.925390460420033 @@ 2 3 -123.872752632002744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4832 % Double Excitation Contribution (+/-): 0.0696 % / 0.4472 % ||T1||/||T2|| : 13.8746 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 | | 0.961844 | | 2 1 | 2 5 | 22 | | -0.255591 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023223 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.022264 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4584 % Double Excitation Contribution (+/-): 0.5350 % / 2.0066 % ||T1||/||T2|| : 6.1923 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 | | 0.946687 | | 2 1 | 2 4 | 17 | | -0.218680 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.035031 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.036767 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.033583 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.043763 | | 1 1 2 1 | 9 5 1 3 | 34 27 | (-) 1022 | -0.038187 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.040034 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.032418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.031885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6320 % Double Excitation Contribution (+/-): 0.3316 % / 2.0365 % ||T1||/||T2|| : 6.4210 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 | | -0.951417 | | 1 2 | 3 1 | 28 | | -0.210935 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.048051 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | -0.046012 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | -0.037559 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.037061 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.039840 | | 4 1 3 1 | 2 11 1 4 | 38 44 | (-) 1672 | 0.034008 | | 4 3 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.031988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197618 Printed all double excitations greater than 0.030777 ******************************************************************************* -------------------------- 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 0.2332494086 6.3470392738 2 0.4802788663 13.0690527589 3 0.5237330125 14.2515002271 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.137692487293037 @@ 3 2 -123.890663029576814 @@ 3 3 -123.847208883359500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7770 % Double Excitation Contribution : 5.2230 % ||T1||/||T2|| : 4.2598 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 | | 0.943882 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.104905 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.080299 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064939 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.057655 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.194707 Printed all double excitations greater than 0.045708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8272 % Double Excitation Contribution : 11.1728 % ||T1||/||T2|| : 2.8196 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 | | -0.198149 | | 3 1 | 1 4 | 16 | | 0.890759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.106818 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.082600 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.076521 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.069601 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.155098 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.070711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.188496 Printed all double excitations greater than 0.066851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5536 % Double Excitation Contribution : 8.4464 % ||T1||/||T2|| : 3.2923 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 | | 0.893725 | | 3 1 | 2 5 | 22 | | 0.209909 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.074744 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.072925 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.093819 | | 3 1 1 1 | 1 4 4 5 | 16 48 | 1802 | 0.070513 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.068597 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.093556 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.082590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.191367 Printed all double excitations greater than 0.058125 ******************************************************************************* -------------------------- 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 0.1257236926 3.4211157048 2 0.4455514355 12.1240712956 3 0.4981892639 13.5564194686 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.245218203234487 @@ 3 2 -123.925390460420033 @@ 3 3 -123.872752632002744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4832 % Double Excitation Contribution (+/-): 0.0696 % / 0.4472 % ||T1||/||T2|| : 13.8746 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 | | 0.961844 | | 3 1 | 2 5 | 22 | | -0.255591 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023223 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.022264 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4584 % Double Excitation Contribution (+/-): 0.5350 % / 2.0066 % ||T1||/||T2|| : 6.1923 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 | | 0.946687 | | 3 1 | 2 4 | 17 | | -0.218680 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.035031 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.036767 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.033583 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.040034 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.043763 | | 1 1 3 1 | 7 5 1 3 | 34 27 | (-) 1022 | -0.038187 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.032418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.031885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6320 % Double Excitation Contribution (+/-): 0.3316 % / 2.0365 % ||T1||/||T2|| : 6.4210 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 | | -0.951417 | | 1 3 | 3 1 | 30 | | -0.210935 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.048051 | | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.039840 | | 3 1 1 1 | 1 4 4 5 | 16 48 | (-) 1802 | 0.034008 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | -0.037559 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.037061 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | -0.046012 | | 3 1 2 2 | 1 5 1 1 | 11 30 | (-) 3061 | -0.031988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197618 Printed all double excitations greater than 0.030777 ******************************************************************************* -------------------------- 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 0.3610525791 9.8247404507 2 0.3673511904 9.9961343826 3 0.4419333901 12.0256192732 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.009889316748357 @@ 4 2 -124.003590705456261 @@ 4 3 -123.929008505781297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0139 % Double Excitation Contribution : 13.9861 % ||T1||/||T2|| : 2.4799 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 | | 0.642670 | | 3 2 | 1 1 | 11 | | 0.642670 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.250170 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.075120 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.075120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.185487 Printed all double excitations greater than 0.074796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4404 % Double Excitation Contribution : 6.5596 % ||T1||/||T2|| : 3.7742 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 | | -0.670605 | | 3 2 | 1 1 | 11 | | 0.670605 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.066436 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.057946 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.066436 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.066436 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.057946 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.066436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.193329 Printed all double excitations greater than 0.051224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5511 % Double Excitation Contribution : 89.4489 % ||T1||/||T2|| : 0.3434 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 | | 0.185645 | | 3 2 | 1 1 | 11 | | 0.185645 | | 4 1 | 1 5 | 9 | | 0.184261 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.880332 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.222770 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.222770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.064965 Printed all double excitations greater than 0.189155 ******************************************************************************* -------------------------- 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 0.3562723529 9.6946638775 2 0.3573469835 9.7239060642 3 0.4168970274 11.3443451874 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.014669543002370 @@ 4 2 -124.013594912382047 @@ 4 3 -123.954044868521535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8113 % Double Excitation Contribution (+/-): 0.5807 % / 1.6080 % ||T1||/||T2|| : 6.6850 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 | | 0.685102 | | 3 2 | 1 1 | 11 | | 0.685102 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.032113 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.032360 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.030324 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.032360 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.030324 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.032113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197799 Printed all double excitations greater than 0.029589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9400 % Double Excitation Contribution (+/-): 0.6587 % / 5.4014 % ||T1||/||T2|| : 3.9372 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 | | -0.672373 | | 3 2 | 1 1 | 11 | | 0.672373 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.176893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193845 Printed all double excitations greater than 0.049234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8985 % Double Excitation Contribution (+/-): 1.3834 % / 59.7181 % ||T1||/||T2|| : 0.7979 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 | | -0.432761 | | 3 2 | 1 1 | 11 | | 0.432761 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.711127 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.191064 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.191064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.124737 Printed all double excitations greater than 0.156335 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 : -124.3709418958787865 Iter. 1: Coupled cluster CC3 energy : -124.3793200895045032 Iter. 2: Coupled cluster CC3 energy : -124.3786858163686304 Iter. 3: Coupled cluster CC3 energy : -124.3793372521255947 Iter. 4: Coupled cluster CC3 energy : -124.3794914205672910 Iter. 5: Coupled cluster CC3 energy : -124.3794968294992742 Iter. 6: Coupled cluster CC3 energy : -124.3794903874494366 Iter. 7: Coupled cluster CC3 energy : -124.3794908251391149 Iter. 8: Coupled cluster CC3 energy : -124.3794906012794570 Iter. 9: Coupled cluster CC3 energy : -124.3794906100695243 CC3 energy converged to within 0.10D-07 is -124.379490610070 Final 2-norm of the CC vector function: 1.97557162D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0916633997 Total RSTAR energy: -124.3709418959 Total CC3 energy: -124.3794906101 +--------------------------------------------+ ! 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= 0.435771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3538251989 9.6280734294 2 0.3732520694 10.1567054682 3 0.4106264832 11.1737150019 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.025665411207186 @@ 1 2 -124.006238540646251 @@ 1 3 -123.968864126841993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3660 % Double Excitation Contribution : 16.6340 % ||T1||/||T2|| : 2.2387 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 | | 0.630695 | | 3 3 | 1 1 | 61 | | -0.630695 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.105892 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.105892 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.175913 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.087836 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.175913 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.087836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.182610 Printed all double excitations greater than 0.081569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4187 % Double Excitation Contribution : 8.5813 % ||T1||/||T2|| : 3.2639 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 | | 0.765521 | | 2 2 | 1 1 | 56 | | 0.383179 | | 3 3 | 1 1 | 61 | | 0.383179 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.077954 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.061464 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.083503 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.083503 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.067492 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.115277 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.067492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.191226 Printed all double excitations greater than 0.058588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.4038 % Double Excitation Contribution : 76.5962 % ||T1||/||T2|| : 0.5528 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 | | 0.197817 | | 2 2 | 1 1 | 56 | | 0.305310 | | 3 3 | 1 1 | 61 | | -0.305310 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.535602 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.260083 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.535602 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.260083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.096755 Printed all double excitations greater than 0.175039 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= 0.410626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353977 9.632210 2 0.373482 10.162972 3 0.410951 11.182542 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= 0.410951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353977 9.632198 2 0.373481 10.162924 3 0.410947 11.182435 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.968543685485400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4706 % Double Excitation Contribution : 16.5294 % ||T1||/||T2|| : 2.2472 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 | | 0.631116 | | 3 3 | 1 1 | 61 | | -0.631116 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.105381 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.105381 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.175186 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.087516 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.175186 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.087516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.182725 Printed all double excitations greater than 0.081313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4761 % Double Excitation Contribution : 8.5239 % ||T1||/||T2|| : 3.2759 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 | | 0.765468 | | 2 2 | 1 1 | 56 | | 0.383609 | | 3 3 | 1 1 | 61 | | 0.383609 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.077955 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.061475 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.083151 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.083151 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.067060 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.114264 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.067060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.191286 Printed all double excitations greater than 0.058391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.3306 % Double Excitation Contribution : 76.6694 % ||T1||/||T2|| : 0.5516 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 | | 0.198241 | | 2 2 | 1 1 | 56 | | 0.304617 | | 3 3 | 1 1 | 61 | | -0.304617 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.536051 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.260436 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.536051 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.260436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.096603 Printed all double excitations greater than 0.175122 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= 0.373481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354196 9.638156 2 0.373804 10.171726 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= 0.373804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354196 9.638152 2 0.373802 10.171681 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.005688196933193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6218 % Double Excitation Contribution : 16.3782 % ||T1||/||T2|| : 2.2596 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 | | 0.631727 | | 3 3 | 1 1 | 61 | | -0.631727 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.104677 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.104677 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.174139 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.087056 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.174139 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.087056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.182890 Printed all double excitations greater than 0.080940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5606 % Double Excitation Contribution : 8.4394 % ||T1||/||T2|| : 3.2938 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 | | 0.765835 | | 2 2 | 1 1 | 56 | | 0.383810 | | 3 3 | 1 1 | 61 | | 0.383810 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.078012 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.061502 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.082632 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.082632 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.066362 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.112723 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.066362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.191375 Printed all double excitations greater than 0.058101 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354307 9.641174 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354307 9.641173 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.025184012720217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6813 % Double Excitation Contribution : 16.3187 % ||T1||/||T2|| : 2.2645 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 | | 0.631974 | | 3 3 | 1 1 | 61 | | -0.631974 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.104315 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.104315 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.173831 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.086936 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.173831 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.086936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.182955 Printed all double excitations greater than 0.080793 -------------------------- 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= 0.356273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3281280230 8.9288177027 2 0.3419920905 9.3060781716 3 0.3535762669 9.6212996463 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.051362587115662 @@ 1 2 -124.037498519559620 @@ 1 3 -124.025914343165411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7035 % Double Excitation Contribution (+/-): 0.3315 % / 0.9651 % ||T1||/||T2|| : 8.7252 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 | | 0.940219 | | 1 1 | 3 5 | 47 | | 0.266834 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.031218 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.023705 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.027527 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.027527 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.023416 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.023416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6108 % Double Excitation Contribution (+/-): 1.6397 % / 1.7495 % ||T1||/||T2|| : 5.3391 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 | | 0.671778 | | 3 3 | 1 1 | 61 | | 0.671778 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.039209 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.044739 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.039209 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.044739 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.082176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.196582 Printed all double excitations greater than 0.036819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3644 % Double Excitation Contribution (+/-): 0.8956 % / 2.7400 % ||T1||/||T2|| : 5.1484 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 | | 0.678764 | | 3 3 | 1 1 | 61 | | -0.678764 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.042454 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.042042 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.042454 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.042042 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.094478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196331 Printed all double excitations greater than 0.038135 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= 0.353576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328137 8.929064 2 0.341975 9.305626 3 0.353560 9.620851 Converged root to diff. 0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.025930817129790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7034 % Double Excitation Contribution (+/-): 0.3317 % / 0.9649 % ||T1||/||T2|| : 8.7250 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 | | 0.940173 | | 1 1 | 3 5 | 47 | | 0.266821 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.031217 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.023704 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.027539 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.027539 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.023409 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.023409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6108 % Double Excitation Contribution (+/-): 1.6395 % / 1.7497 % ||T1||/||T2|| : 5.3391 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 | | 0.671758 | | 3 3 | 1 1 | 61 | | 0.671758 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.039203 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.044745 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.039203 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.044745 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.082174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.196582 Printed all double excitations greater than 0.036819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3644 % Double Excitation Contribution (+/-): 0.8956 % / 2.7400 % ||T1||/||T2|| : 5.1484 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 | | 0.678764 | | 3 3 | 1 1 | 61 | | -0.678764 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.042454 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.042042 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.042454 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.042042 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.094478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196331 Printed all double excitations greater than 0.038135 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= 0.341975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328194 8.930625 2 0.342010 9.306579 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.037480120760463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7050 % Double Excitation Contribution (+/-): 0.3313 % / 0.9637 % ||T1||/||T2|| : 8.7303 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 | | 0.940130 | | 1 1 | 3 5 | 47 | | 0.266822 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.031213 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.023702 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.027524 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.027524 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.023389 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.023389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6223 % Double Excitation Contribution (+/-): 1.6310 % / 1.7467 % ||T1||/||T2|| : 5.3484 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 | | 0.671772 | | 3 3 | 1 1 | 61 | | 0.671772 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.039136 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.044682 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.039136 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.044682 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.081835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036757 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328261 8.932447 Converged root to diff. -0.000067 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.051229200573047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7073 % Double Excitation Contribution (+/-): 0.3304 % / 0.9623 % ||T1||/||T2|| : 8.7382 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 | | 0.940116 | | 1 1 | 3 5 | 47 | | 0.266853 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.031210 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.023700 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.027478 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.027478 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.023360 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.023360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198703 Printed all double excitations greater than 0.022739 ******************************************************************************* -------------------------- 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= 0.523733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2307571978 6.2792227675 2 0.4623260211 12.5805309913 3 0.5180874070 14.0978754855 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.148733412308118 @@ 2 2 -123.917164588936757 @@ 2 3 -123.861403203096557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9970 % Double Excitation Contribution : 6.0030 % ||T1||/||T2|| : 3.9571 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 | | 0.942610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.055385 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.112106 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.084072 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065348 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.058544 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193904 Printed all double excitations greater than 0.049002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5445 % Double Excitation Contribution : 27.4555 % ||T1||/||T2|| : 1.6255 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 | | 0.807610 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.327110 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.190253 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.167938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9075 Printed all single excitations greater than 0.170346 Printed all double excitations greater than 0.104796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.3542 % Double Excitation Contribution : 24.6458 % ||T1||/||T2|| : 1.7486 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 | | 0.812093 | | 1 2 | 3 1 | 28 | | 0.185731 | | 2 1 | 2 5 | 22 | | 0.200451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.100971 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.124606 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.102070 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.126421 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.129013 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.308398 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.117100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.173614 Printed all double excitations greater than 0.099289 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= 0.518087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230775 6.279708 2 0.462410 12.582822 3 0.518135 14.099166 Converged root to diff. -0.000047 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.861355787726680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9990 % Double Excitation Contribution : 6.0010 % ||T1||/||T2|| : 3.9578 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 | | 0.942614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.055339 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.112099 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.084074 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065346 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.058538 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193906 Printed all double excitations greater than 0.048994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6200 % Double Excitation Contribution : 27.3800 % ||T1||/||T2|| : 1.6286 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 | | 0.808012 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.326522 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.189777 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.167600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9075 Printed all single excitations greater than 0.170435 Printed all double excitations greater than 0.104652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4859 % Double Excitation Contribution : 24.5141 % ||T1||/||T2|| : 1.7548 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 | | 0.812759 | | 1 2 | 3 1 | 28 | | 0.185801 | | 2 1 | 2 5 | 22 | | 0.200607 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.100775 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.124561 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.101994 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.125797 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.128936 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.307028 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.116455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.173765 Printed all double excitations greater than 0.099023 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= 0.462410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230944 6.284302 2 0.463191 12.604073 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= 0.463191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230942 6.284246 2 0.463181 12.603799 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.916309521620875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0209 % Double Excitation Contribution : 5.9791 % ||T1||/||T2|| : 3.9655 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 | | 0.942659 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.054869 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.111980 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.084038 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065338 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.058512 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193929 Printed all double excitations greater than 0.048904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3445 % Double Excitation Contribution : 26.6555 % ||T1||/||T2|| : 1.6588 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 | | 0.811887 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.320508 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.185301 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.164086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9073 Printed all single excitations greater than 0.171283 Printed all double excitations greater than 0.103258 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231560 6.301056 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231558 6.301020 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 -124.147932364826644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1011 % Double Excitation Contribution : 5.8989 % ||T1||/||T2|| : 3.9940 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 | | 0.942827 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.053211 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.111478 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.083858 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065309 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.058421 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.194011 Printed all double excitations greater than 0.048575 ******************************************************************************* -------------------------- 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= 0.498189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1256656776 3.4195370343 2 0.4327846127 11.7766683774 3 0.4656658876 12.6714133802 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.253824932501132 @@ 2 2 -123.946705997331648 @@ 2 3 -123.913824722497296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3441 % Double Excitation Contribution (+/-): 0.0933 % / 0.5627 % ||T1||/||T2|| : 12.3068 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 | | 0.963015 | | 2 1 | 2 5 | 22 | | -0.248632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.026409 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023176 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021983 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.016198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8751 % Double Excitation Contribution (+/-): 3.3928 % / 9.7321 % ||T1||/||T2|| : 2.5728 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 | | 0.898986 | | 2 1 | 2 4 | 17 | | -0.209833 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.155821 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.174529 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.190657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.186414 Printed all double excitations greater than 0.072457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.9485 % Double Excitation Contribution (+/-): 11.9384 % / 33.1131 % ||T1||/||T2|| : 1.1044 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 | | 0.274695 | | 2 1 | 1 4 | 16 | | 0.637160 | | 2 1 | 2 4 | 17 | | -0.162879 | | 2 1 | 2 5 | 22 | | -0.152632 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.165468 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.315245 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.232381 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.424746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.148254 Printed all double excitations greater than 0.134241 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= 0.465666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125722 3.421082 2 0.433382 11.792917 3 0.466821 12.702852 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= 0.466821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125721 3.421044 2 0.433372 11.792647 3 0.466786 12.701882 Converged root to diff. 0.000036 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.912705016017696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3461 % Double Excitation Contribution (+/-): 0.0929 % / 0.5610 % ||T1||/||T2|| : 12.3262 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 | | 0.962999 | | 2 1 | 2 5 | 22 | | -0.248732 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.026396 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023167 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021976 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6246 % Double Excitation Contribution (+/-): 3.1717 % / 9.2037 % ||T1||/||T2|| : 2.6609 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 | | 0.902886 | | 2 1 | 2 4 | 17 | | -0.210839 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.149278 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.168529 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.183242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.187216 Printed all double excitations greater than 0.070357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.2710 % Double Excitation Contribution (+/-): 12.3736 % / 34.3554 % ||T1||/||T2|| : 1.0677 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 | | 0.284818 | | 2 1 | 1 4 | 16 | | 0.619510 | | 2 1 | 2 4 | 17 | | -0.158928 | | 2 1 | 2 5 | 22 | | -0.154513 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.168024 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.321643 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.238573 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.433633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.145974 Printed all double excitations greater than 0.136717 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= 0.433372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125778 3.422586 2 0.433927 11.807745 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= 0.433927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125777 3.422571 2 0.433927 11.807744 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 -123.945563971144139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3483 % Double Excitation Contribution (+/-): 0.0925 % / 0.5592 % ||T1||/||T2|| : 12.3470 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 | | 0.962979 | | 2 1 | 2 5 | 22 | | -0.248848 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.026372 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023154 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021962 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3390 % Double Excitation Contribution (+/-): 2.9629 % / 8.6981 % ||T1||/||T2|| : 2.7524 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 | | 0.906555 | | 2 1 | 2 4 | 17 | | -0.211796 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.142828 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.162581 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.175795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.187978 Printed all double excitations greater than 0.068296 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126217 3.434532 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126216 3.434523 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 -124.253274206156533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3654 % Double Excitation Contribution (+/-): 0.0894 % / 0.5452 % ||T1||/||T2|| : 12.5133 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 | | 0.962825 | | 2 1 | 2 5 | 22 | | -0.249748 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.026163 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023095 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021860 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.019643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.015932 ******************************************************************************* -------------------------- 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= 0.523733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2307571978 6.2792227675 2 0.4623260211 12.5805309913 3 0.5180874070 14.0978754855 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.148733412308133 @@ 3 2 -123.917164588936757 @@ 3 3 -123.861403203096557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9970 % Double Excitation Contribution : 6.0030 % ||T1||/||T2|| : 3.9571 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 | | 0.942610 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.055385 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.112106 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.084072 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065348 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.058544 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193904 Printed all double excitations greater than 0.049002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5445 % Double Excitation Contribution : 27.4555 % ||T1||/||T2|| : 1.6255 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 | | 0.807610 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.190253 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.327110 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.167938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9075 Printed all single excitations greater than 0.170346 Printed all double excitations greater than 0.104796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.3542 % Double Excitation Contribution : 24.6458 % ||T1||/||T2|| : 1.7486 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 | | 0.812093 | | 1 3 | 3 1 | 30 | | 0.185731 | | 3 1 | 2 5 | 22 | | 0.200451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.100971 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.129013 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.102070 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.126421 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.124606 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.117100 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.308398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.173614 Printed all double excitations greater than 0.099289 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= 0.518087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230775 6.279708 2 0.462410 12.582822 3 0.518135 14.099166 Converged root to diff. -0.000047 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.861355787726680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9990 % Double Excitation Contribution : 6.0010 % ||T1||/||T2|| : 3.9578 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 | | 0.942614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.055339 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.112099 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.084074 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065346 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.058538 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193906 Printed all double excitations greater than 0.048994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6200 % Double Excitation Contribution : 27.3800 % ||T1||/||T2|| : 1.6286 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 | | 0.808012 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.189777 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.326522 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.167600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9075 Printed all single excitations greater than 0.170435 Printed all double excitations greater than 0.104652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4859 % Double Excitation Contribution : 24.5141 % ||T1||/||T2|| : 1.7548 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 | | 0.812759 | | 1 3 | 3 1 | 30 | | 0.185801 | | 3 1 | 2 5 | 22 | | 0.200607 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.100775 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.128936 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.101994 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.125797 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.124561 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.116455 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.307028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.173765 Printed all double excitations greater than 0.099023 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= 0.462410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230944 6.284302 2 0.463191 12.604073 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= 0.463191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230942 6.284246 2 0.463181 12.603799 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.916309521620875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0209 % Double Excitation Contribution : 5.9791 % ||T1||/||T2|| : 3.9655 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 | | 0.942659 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.054869 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.111980 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.084038 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065338 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.058512 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193929 Printed all double excitations greater than 0.048904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3445 % Double Excitation Contribution : 26.6555 % ||T1||/||T2|| : 1.6588 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 | | 0.811887 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.185301 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.320508 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.164086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9073 Printed all single excitations greater than 0.171283 Printed all double excitations greater than 0.103258 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231560 6.301056 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231558 6.301020 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 -124.147932364826644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1011 % Double Excitation Contribution : 5.8989 % ||T1||/||T2|| : 3.9940 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 | | 0.942827 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.053211 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.111478 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.083858 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065309 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.058421 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.194011 Printed all double excitations greater than 0.048575 ******************************************************************************* -------------------------- 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= 0.498189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1256656776 3.4195370343 2 0.4327846127 11.7766683774 3 0.4656658876 12.6714133802 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.253824932501146 @@ 3 2 -123.946705997331648 @@ 3 3 -123.913824722497296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3441 % Double Excitation Contribution (+/-): 0.0933 % / 0.5627 % ||T1||/||T2|| : 12.3068 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 | | 0.963015 | | 3 1 | 2 5 | 22 | | -0.248632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.026409 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023176 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021983 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.016198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8751 % Double Excitation Contribution (+/-): 3.3928 % / 9.7321 % ||T1||/||T2|| : 2.5728 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 | | 0.898986 | | 3 1 | 2 4 | 17 | | -0.209833 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.174529 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.155821 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.190657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.186414 Printed all double excitations greater than 0.072457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.9485 % Double Excitation Contribution (+/-): 11.9384 % / 33.1131 % ||T1||/||T2|| : 1.1044 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 | | 0.274695 | | 3 1 | 1 4 | 16 | | 0.637160 | | 3 1 | 2 4 | 17 | | -0.162879 | | 3 1 | 2 5 | 22 | | -0.152632 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.232381 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.165468 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.315245 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.424746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.148254 Printed all double excitations greater than 0.134241 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= 0.465666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125722 3.421082 2 0.433382 11.792917 3 0.466821 12.702852 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= 0.466821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125721 3.421044 2 0.433372 11.792647 3 0.466786 12.701882 Converged root to diff. 0.000036 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.912705016017696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3461 % Double Excitation Contribution (+/-): 0.0929 % / 0.5610 % ||T1||/||T2|| : 12.3262 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 | | 0.962999 | | 3 1 | 2 5 | 22 | | -0.248732 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.026396 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023167 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021976 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6246 % Double Excitation Contribution (+/-): 3.1717 % / 9.2037 % ||T1||/||T2|| : 2.6609 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 | | 0.902886 | | 3 1 | 2 4 | 17 | | -0.210839 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.168529 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.149278 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.183242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.187216 Printed all double excitations greater than 0.070357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.2710 % Double Excitation Contribution (+/-): 12.3736 % / 34.3554 % ||T1||/||T2|| : 1.0677 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 | | 0.284818 | | 3 1 | 1 4 | 16 | | 0.619510 | | 3 1 | 2 4 | 17 | | -0.158928 | | 3 1 | 2 5 | 22 | | -0.154513 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.238573 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.168024 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.321643 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.433633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.145974 Printed all double excitations greater than 0.136717 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= 0.433372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125778 3.422586 2 0.433927 11.807745 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= 0.433927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125777 3.422571 2 0.433927 11.807744 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 -123.945563971144139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3483 % Double Excitation Contribution (+/-): 0.0925 % / 0.5592 % ||T1||/||T2|| : 12.3470 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 | | 0.962979 | | 3 1 | 2 5 | 22 | | -0.248848 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.026372 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023154 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021962 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3390 % Double Excitation Contribution (+/-): 2.9629 % / 8.6981 % ||T1||/||T2|| : 2.7524 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 | | 0.906555 | | 3 1 | 2 4 | 17 | | -0.211796 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.162581 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.142828 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.175795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.187978 Printed all double excitations greater than 0.068296 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126217 3.434532 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126216 3.434523 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 -124.253274206156533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3654 % Double Excitation Contribution (+/-): 0.0894 % / 0.5452 % ||T1||/||T2|| : 12.5133 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 | | 0.962825 | | 3 1 | 2 5 | 22 | | -0.249748 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.026163 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023095 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021860 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.019643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.015932 ******************************************************************************* -------------------------- 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= 0.441933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3537863036 9.6270150347 2 0.3622874515 9.8583430378 3 0.4105466096 11.1715415309 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.025704306499790 @@ 4 2 -124.017203158548980 @@ 4 3 -123.968944000433268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8057 % Double Excitation Contribution : 23.1943 % ||T1||/||T2|| : 1.8197 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 | | 0.605363 | | 3 2 | 1 1 | 11 | | 0.605363 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.338100 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.105727 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.097825 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.097825 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.105727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.175278 Printed all double excitations greater than 0.096321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8943 % Double Excitation Contribution : 11.1057 % ||T1||/||T2|| : 2.8292 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 | | -0.652697 | | 3 2 | 1 1 | 11 | | 0.652697 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.102944 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.080581 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.102944 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.102944 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.080581 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.102944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.188568 Printed all double excitations greater than 0.066650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.8192 % Double Excitation Contribution : 85.1808 % ||T1||/||T2|| : 0.4171 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 | | 0.242987 | | 3 2 | 1 1 | 11 | | 0.242987 | | 4 1 | 1 5 | 9 | | 0.157265 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.851849 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.206791 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.206791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.076992 Printed all double excitations greater than 0.184587 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= 0.410547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353976 9.632172 2 0.362424 9.862054 3 0.410952 11.182559 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= 0.410952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353974 9.632113 2 0.362422 9.862010 3 0.410946 11.182418 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.968544295467368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9914 % Double Excitation Contribution : 23.0086 % ||T1||/||T2|| : 1.8293 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 | | 0.606126 | | 3 2 | 1 1 | 11 | | 0.606126 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.336481 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.105148 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.097266 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.097266 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.105148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.175490 Printed all double excitations greater than 0.095935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9864 % Double Excitation Contribution : 11.0136 % ||T1||/||T2|| : 2.8425 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 | | -0.653056 | | 3 2 | 1 1 | 11 | | 0.653056 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.102218 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.080246 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.102218 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.102218 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.080246 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.102218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.188665 Printed all double excitations greater than 0.066373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7478 % Double Excitation Contribution : 85.2522 % ||T1||/||T2|| : 0.4159 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 | | 0.242186 | | 3 2 | 1 1 | 11 | | 0.242186 | | 4 1 | 1 5 | 9 | | 0.157629 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.852461 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.207082 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.207082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.076806 Printed all double excitations greater than 0.184664 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= 0.362422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354258 9.639861 2 0.362631 9.867700 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= 0.362631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354257 9.639833 2 0.362631 9.867679 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.016860061107238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2657 % Double Excitation Contribution : 22.7343 % ||T1||/||T2|| : 1.8435 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 | | 0.607255 | | 3 2 | 1 1 | 11 | | 0.607255 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.334094 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.104323 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.096468 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.096468 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.104323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.175802 Printed all double excitations greater than 0.095361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1234 % Double Excitation Contribution : 10.8766 % ||T1||/||T2|| : 2.8625 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 | | -0.653593 | | 3 2 | 1 1 | 11 | | 0.653593 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.101179 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.079645 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.101179 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.101179 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.079645 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.101179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.188810 Printed all double excitations greater than 0.065960 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354303 9.641085 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.025187252538430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2906 % Double Excitation Contribution : 22.7094 % ||T1||/||T2|| : 1.8448 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 | | 0.607359 | | 3 2 | 1 1 | 11 | | 0.607359 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.333999 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.104171 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.096317 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.096317 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.104171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.175830 Printed all double excitations greater than 0.095309 ******************************************************************************* -------------------------- 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= 0.416897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3466841509 9.4337556298 2 0.3533959014 9.6163916499 3 0.3826166328 10.4115281997 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.032806459164647 @@ 4 2 -124.026094708717125 @@ 4 3 -123.996873977289212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4613 % Double Excitation Contribution (+/-): 1.3906 % / 16.1481 % ||T1||/||T2|| : 2.1683 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 | | -0.628815 | | 3 2 | 1 1 | 11 | | 0.628815 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.341870 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.090083 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.090083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.181616 Printed all double excitations greater than 0.083758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3062 % Double Excitation Contribution (+/-): 0.9063 % / 2.7876 % ||T1||/||T2|| : 5.1061 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 | | 0.678522 | | 3 2 | 1 1 | 11 | | 0.678522 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.051135 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.042781 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.042429 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.044815 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.044815 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.042781 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.042429 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.051135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196271 Printed all double excitations greater than 0.038439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.2533 % Double Excitation Contribution (+/-): 1.7578 % / 28.9889 % ||T1||/||T2|| : 1.5008 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 | | -0.575990 | | 3 2 | 1 1 | 11 | | 0.575990 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.468788 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.122317 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.122317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.166437 Printed all double excitations greater than 0.110899 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= 0.382617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346982 9.441858 2 0.353494 9.619069 3 0.383064 10.423696 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= 0.383064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346981 9.441828 2 0.353497 9.619145 3 0.383060 10.423588 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.996430780091487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8024 % Double Excitation Contribution (+/-): 1.3700 % / 15.8276 % ||T1||/||T2|| : 2.1943 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 | | -0.630128 | | 3 2 | 1 1 | 11 | | 0.630128 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.338034 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.089111 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.089111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.181992 Printed all double excitations greater than 0.082940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3392 % Double Excitation Contribution (+/-): 0.9001 % / 2.7607 % ||T1||/||T2|| : 5.1299 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 | | 0.678656 | | 3 2 | 1 1 | 11 | | 0.678656 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.050707 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.042591 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.042234 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.044381 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.044381 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.042591 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.042234 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.050707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196305 Printed all double excitations greater than 0.038267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.8614 % Double Excitation Contribution (+/-): 1.7550 % / 29.3835 % ||T1||/||T2|| : 1.4871 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 | | -0.574380 | | 3 2 | 1 1 | 11 | | 0.574380 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.472852 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.123452 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.123452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.165966 Printed all double excitations greater than 0.111604 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= 0.353497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347228 9.448547 2 0.353570 9.621134 Converged root to diff. -0.000073 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.025920421463553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0870 % Double Excitation Contribution (+/-): 1.3529 % / 15.5601 % ||T1||/||T2|| : 2.2164 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 | | -0.631226 | | 3 2 | 1 1 | 11 | | 0.631226 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.334794 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.088295 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.088295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.182304 Printed all double excitations greater than 0.082251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3655 % Double Excitation Contribution (+/-): 0.8953 % / 2.7393 % ||T1||/||T2|| : 5.1492 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 | | 0.678761 | | 3 2 | 1 1 | 11 | | 0.678761 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.050362 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.042452 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.042084 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.044036 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.044036 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.042452 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.042084 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.050362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196332 Printed all double excitations greater than 0.038129 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347270 9.449710 Converged root to diff. -0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.032220141324444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0974 % Double Excitation Contribution (+/-): 1.3516 % / 15.5510 % ||T1||/||T2|| : 2.2173 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 | | -0.631267 | | 3 2 | 1 1 | 11 | | 0.631267 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.334724 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.088283 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.088283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.182316 Printed all double excitations greater than 0.082225 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0916633997 Total MP2 energy: -124.3552328969 Total CC2 energy: -124.3625106725 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3532150 | 9.61147 | 77521.736 | 94.00 | | ^1A1 | 2 | 0.3653768 | 9.94241 | 80190.946 | 93.33 | | ^1A1 | 3 | 0.4194208 | 11.41302 | 92052.223 | 94.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3257049 | 8.86288 | 71483.967 | 99.06 | | ^3A1 | 2 | 0.3358466 | 9.13885 | 73709.805 | 98.16 | | ^3A1 | 3 | 0.3451677 | 9.39249 | 75755.559 | 97.68 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2321675 | 6.31760 | 50954.879 | 97.16 | | ^1B1 | 2 | 0.4746621 | 12.91621 | 104176.280 | 93.23 | | ^1B1 | 3 | 0.5215190 | 14.19125 | 114460.190 | 94.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1171660 | 3.18825 | 25714.975 | 99.69 | | ^3B1 | 2 | 0.4382052 | 11.92417 | 96174.914 | 97.80 | | ^3B1 | 3 | 0.4976766 | 13.54247 | 109227.393 | 98.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2321675 | 6.31760 | 50954.879 | 97.16 | | ^1B2 | 2 | 0.4746621 | 12.91621 | 104176.280 | 93.23 | | ^1B2 | 3 | 0.5215190 | 14.19125 | 114460.190 | 94.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1171660 | 3.18825 | 25714.975 | 99.69 | | ^3B2 | 2 | 0.4382052 | 11.92417 | 96174.914 | 97.80 | | ^3B2 | 3 | 0.4976766 | 13.54247 | 109227.393 | 98.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3532151 | 9.61147 | 77521.758 | 92.19 | | ^1A2 | 2 | 0.3540611 | 9.63449 | 77707.428 | 92.88 | | ^1A2 | 3 | 0.7341332 | 19.97678 | 161123.603 | 91.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3451655 | 9.39243 | 75755.062 | 97.68 | | ^3A2 | 2 | 0.3527829 | 9.59971 | 77426.897 | 97.44 | | ^3A2 | 3 | 0.7354993 | 20.01395 | 161423.426 | 96.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0092956485 2 ^1A1 -123.9971338335 3 ^1A1 -123.9430898813 1 ^3A1 -124.0368057489 2 ^3A1 -124.0266640885 3 ^3A1 -124.0173429439 1 ^1B1 -124.1303431583 2 ^1B1 -123.8878486096 3 ^1B1 -123.8409916670 1 ^3B1 -124.2453446245 2 ^3B1 -123.9243055155 3 ^3B1 -123.8648340462 1 ^1B2 -124.1303431583 2 ^1B2 -123.8878486096 3 ^1B2 -123.8409916670 1 ^3B2 -124.2453446245 2 ^3B2 -123.9243055155 3 ^3B2 -123.8648340462 1 ^1A2 -124.0092955522 2 ^1A2 -124.0084495753 3 ^1A2 -123.6283775122 1 ^3A2 -124.0173452096 2 ^3A2 -124.0097277700 3 ^3A2 -123.6270114191 Total SCF energy: -124.0916633997 Total RSTAR energy: -124.3625106725 Total CCSD energy: -124.3709418959 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3610542 | 9.82478 | 79242.238 | 89.78 | | ^1A1 | 2 | 0.3852252 | 10.48251 | 84547.148 | 94.54 | | ^1A1 | 3 | 0.4357707 | 11.85792 | 95640.612 | 84.06 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3349529 | 9.11453 | 73513.674 | 99.01 | | ^3A1 | 2 | 0.3430964 | 9.33613 | 75300.945 | 97.94 | | ^3A1 | 3 | 0.3562730 | 9.69468 | 78192.876 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2332494 | 6.34704 | 51192.327 | 94.78 | | ^1B1 | 2 | 0.4802789 | 13.06905 | 105409.026 | 88.83 | | ^1B1 | 3 | 0.5237330 | 14.25150 | 114946.109 | 91.55 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1257237 | 3.42112 | 27593.161 | 99.48 | | ^3B1 | 2 | 0.4455514 | 12.12407 | 97787.236 | 97.46 | | ^3B1 | 3 | 0.4981893 | 13.55642 | 109339.904 | 97.63 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2332494 | 6.34704 | 51192.327 | 94.78 | | ^1B2 | 2 | 0.4802789 | 13.06905 | 105409.026 | 88.83 | | ^1B2 | 3 | 0.5237330 | 14.25150 | 114946.109 | 91.55 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1257237 | 3.42112 | 27593.161 | 99.48 | | ^3B2 | 2 | 0.4455514 | 12.12407 | 97787.236 | 97.46 | | ^3B2 | 3 | 0.4981893 | 13.55642 | 109339.904 | 97.63 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3610526 | 9.82474 | 79241.881 | 86.01 | | ^1A2 | 2 | 0.3673512 | 9.99613 | 80624.266 | 93.44 | | ^1A2 | 3 | 0.4419334 | 12.02562 | 96993.167 | 10.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3562724 | 9.69466 | 78192.743 | 97.81 | | ^3A2 | 2 | 0.3573470 | 9.72391 | 78428.597 | 93.94 | | ^3A2 | 3 | 0.4168970 | 11.34435 | 91498.321 | 38.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0098876917 2 ^1A1 -123.9857167434 3 ^1A1 -123.9351712000 1 ^3A1 -124.0359889492 2 ^3A1 -124.0278455409 3 ^3A1 -124.0146689329 1 ^1B1 -124.1376924873 2 ^1B1 -123.8906630296 3 ^1B1 -123.8472088834 1 ^3B1 -124.2452182032 2 ^3B1 -123.9253904604 3 ^3B1 -123.8727526320 1 ^1B2 -124.1376924873 2 ^1B2 -123.8906630296 3 ^1B2 -123.8472088834 1 ^3B2 -124.2452182032 2 ^3B2 -123.9253904604 3 ^3B2 -123.8727526320 1 ^1A2 -124.0098893167 2 ^1A2 -124.0035907055 3 ^1A2 -123.9290085058 1 ^3A2 -124.0146695430 2 ^3A2 -124.0135949124 3 ^3A2 -123.9540448685 Total SCF energy: -124.0916633997 Total RSTAR energy: -124.3709418959 Total CC3 energy: -124.3794906101 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3543066 | 9.64117 | 77761.309 | 83.68 | | ^1A1 | 2 | 0.3738024 | 10.17168 | 82040.146 | 91.56 | | ^1A1 | 3 | 0.4109469 | 11.18243 | 90192.424 | 23.33 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3282614 | 8.93245 | 72045.051 | 98.71 | | ^3A1 | 2 | 0.3420105 | 9.30658 | 75062.625 | 96.62 | | ^3A1 | 3 | 0.3535598 | 9.62085 | 77597.405 | 96.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2315582 | 6.30102 | 50821.160 | 94.10 | | ^1B1 | 2 | 0.4631811 | 12.60380 | 101656.498 | 73.34 | | ^1B1 | 3 | 0.5181348 | 14.09917 | 113717.448 | 75.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1262164 | 3.43452 | 27701.298 | 99.37 | | ^3B1 | 2 | 0.4339266 | 11.80774 | 95235.888 | 88.34 | | ^3B1 | 3 | 0.4667856 | 12.70188 | 102447.595 | 53.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2315582 | 6.30102 | 50821.160 | 94.10 | | ^1B2 | 2 | 0.4631811 | 12.60380 | 101656.498 | 73.34 | | ^1B2 | 3 | 0.5181348 | 14.09917 | 113717.448 | 75.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1262164 | 3.43452 | 27701.298 | 99.37 | | ^3B2 | 2 | 0.4339266 | 11.80774 | 95235.888 | 88.34 | | ^3B2 | 3 | 0.4667856 | 12.70188 | 102447.595 | 53.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3543034 | 9.64108 | 77760.598 | 77.29 | | ^1A2 | 2 | 0.3626305 | 9.86768 | 79588.205 | 89.12 | | ^1A2 | 3 | 0.4109463 | 11.18242 | 90192.290 | 14.75 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3472705 | 9.44971 | 76217.057 | 83.10 | | ^3A2 | 2 | 0.3535702 | 9.62113 | 77599.686 | 96.37 | | ^3A2 | 3 | 0.3830598 | 10.42359 | 84071.914 | 68.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0251840127 2 ^1A1 -124.0056881969 3 ^1A1 -123.9685436855 1 ^3A1 -124.0512292006 2 ^3A1 -124.0374801208 3 ^3A1 -124.0259308171 1 ^1B1 -124.1479323648 2 ^1B1 -123.9163095216 3 ^1B1 -123.8613557877 1 ^3B1 -124.2532742062 2 ^3B1 -123.9455639711 3 ^3B1 -123.9127050160 1 ^1B2 -124.1479323648 2 ^1B2 -123.9163095216 3 ^1B2 -123.8613557877 1 ^3B2 -124.2532742062 2 ^3B2 -123.9455639711 3 ^3B2 -123.9127050160 1 ^1A2 -124.0251872525 2 ^1A2 -124.0168600611 3 ^1A2 -123.9685442955 1 ^3A2 -124.0322201413 2 ^3A2 -124.0259204215 3 ^3A2 -123.9964307801 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1686.133 221.589 Date and time (Linux) : Wed Oct 9 15:36:48 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 28 minutes 6 seconds Total wall time used in DALTON: 3 minutes 42 seconds Date and time (Linux) : Wed Oct 9 15:36:48 2019 Host name : nazare063.cluster