2360 lines
96 KiB
Plaintext
2360 lines
96 KiB
Plaintext
|
|
*****************
|
|
* O R C A *
|
|
*****************
|
|
|
|
#,
|
|
###
|
|
####
|
|
#####
|
|
######
|
|
########,
|
|
,,################,,,,,
|
|
,,#################################,,
|
|
,,##########################################,,
|
|
,#########################################, ''#####,
|
|
,#############################################,, '####,
|
|
,##################################################,,,,####,
|
|
,###########'''' ''''###############################
|
|
,#####'' ,,,,##########,,,, '''####''' '####
|
|
,##' ,,,,###########################,,, '##
|
|
' ,,###'''' '''############,,,
|
|
,,##'' '''############,,,, ,,,,,,###''
|
|
,#'' '''#######################'''
|
|
' ''''####''''
|
|
,#######, #######, ,#######, ##
|
|
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
|
|
## ## ## ,#' ## #' '# #' ,# #
|
|
## ## ####### ## ,######, #####, #
|
|
'#, ,#' ## ## '#, ,#' ,# #, #, # #
|
|
'#######' ## ## '#######' #' '# '####' # #
|
|
|
|
|
|
|
|
#########################################################
|
|
# -***- #
|
|
# Department of theory and spectroscopy #
|
|
# #
|
|
# Frank Neese #
|
|
# #
|
|
# Directorship, Architecture, Infrastructure #
|
|
# SHARK, DRIVERS #
|
|
# Core code/Algorithms in most modules #
|
|
# #
|
|
# Max Planck Institute fuer Kohlenforschung #
|
|
# Kaiser Wilhelm Platz 1 #
|
|
# D-45470 Muelheim/Ruhr #
|
|
# Germany #
|
|
# #
|
|
# All rights reserved #
|
|
# -***- #
|
|
#########################################################
|
|
|
|
|
|
Program Version 6.1.0 - RELEASE -
|
|
(GIT: $679e74b$)
|
|
($2025-06-10 18:02:51 +0200$)
|
|
|
|
|
|
With contributions from (in alphabetic order):
|
|
[Max-Planck-Institut fuer Kohlenforschung]
|
|
Daniel Aravena : Magnetic Suceptibility
|
|
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
|
|
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
|
|
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
|
|
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
|
|
Dmytro Bykov : pre 5.0 version of the SCF Hessian
|
|
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
|
|
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
|
|
Pauline Colinet : FMM embedding
|
|
Dipayan Datta : RHF DLPNO-CCSD density
|
|
Achintya Kumar Dutta : EOM-CC, STEOM-CC
|
|
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
|
|
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
|
|
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
|
|
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
|
|
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
|
|
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
|
|
Ingolf Harden : AUTO-CI MPn and infrastructure
|
|
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
|
|
Lee Huntington : MR-EOM, pCC
|
|
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
|
|
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
|
|
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
|
|
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
|
|
Axel Koslowski : Symmetry handling
|
|
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
|
|
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
|
|
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
|
|
Spencer Leger : CASSCF response
|
|
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
|
|
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
|
|
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
|
|
Dimitrios Pantazis : SARC Basis sets
|
|
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
|
|
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
|
|
Petra Pikulova : Analytic Raman intensities
|
|
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
|
|
Shashank Vittal Rao : ES-AILFT, MagRelax
|
|
Christoph Reimann : Effective Core Potentials
|
|
Marius Retegan : Local ZFS, SOC
|
|
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
|
|
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
|
|
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
|
|
Barbara Sandhoefer : DKH picture change effects
|
|
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
|
|
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
|
|
Bernardo de Souza : ESD, SOC TD-DFT
|
|
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
|
|
Van Anh Tran : RI-MP2 g-tensors
|
|
Willem Van den Heuvel : Paramagnetic NMR
|
|
Zikuan Wang : NOTCH, Electric field optimization
|
|
Frank Wennmohs : Technical directorship and infrastructure
|
|
Hang Xu : AUTO-CI-Response properties
|
|
|
|
[FACCTs GmbH]
|
|
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
|
|
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
|
|
|
|
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
|
|
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
|
|
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
|
|
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
|
|
|
|
[Other institutions]
|
|
V. Asgeirsson : NEB
|
|
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
|
|
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
|
|
Martin Brehm : Molecular dynamics
|
|
Ronald Cardenas : ETS/NOCV
|
|
Martina Colucci : COVALED
|
|
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
|
|
Marvin Friede : D4 for Fr, Ra, Ac-Lr
|
|
Lars Goerigk : TD-DFT with DH, B97 family of functionals
|
|
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
|
|
Waldemar Hujo : DFT-NL
|
|
H. Jonsson : NEB
|
|
Holger Kruse : gCP
|
|
Marcel Mueller : wB97X-3c, vDZP basis set
|
|
Hagen Neugebauer : wr2SCAN, Native XTB
|
|
Gianluca Regni : ADLD/ADEX
|
|
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
|
|
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
|
|
|
|
We gratefully acknowledge several colleagues who have allowed us to
|
|
interface, adapt or use parts of their codes:
|
|
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
|
|
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
|
|
Ulf Ekstrom : XCFun DFT Library
|
|
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
|
|
Frank Weinhold : gennbo (NPA and NBO analysis)
|
|
Simon Mueller : openCOSMO-RS
|
|
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
|
|
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
|
|
Liviu Ungur et al : ANISO software
|
|
|
|
|
|
Your calculation uses the libint2 library for the computation of 2-el integrals
|
|
For citations please refer to: http://libint.valeyev.net
|
|
|
|
Your ORCA version has been built with support for libXC version: 7.0.0
|
|
For citations please refer to: https://libxc.gitlab.io
|
|
|
|
This ORCA versions uses:
|
|
CBLAS interface : Fast vector & matrix operations
|
|
LAPACKE interface : Fast linear algebra routines
|
|
SCALAPACK package : Parallel linear algebra routines
|
|
Shared memory : Shared parallel matrices
|
|
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
|
|
Core in use : SapphireRapids
|
|
Copyright (c) 2011-2014, The OpenBLAS Project
|
|
|
|
|
|
***********************************
|
|
* Starting time: Thu Jul 16 11:50:45 2026
|
|
* Host name: algochem-pc1
|
|
* Process ID: 18346
|
|
* Working dir.: /home/kilian/NMRProject/Vanilla/Benzaldehyd
|
|
***********************************
|
|
|
|
|
|
|
|
***************************************
|
|
The coordinates will be read from file: orca_opt.xyz
|
|
***************************************
|
|
|
|
|
|
|
|
Information: The global flag for NMR shieldings has been found
|
|
==>> will calculate the shieldings for all atoms in the system
|
|
|
|
================================================================================
|
|
|
|
----- Orbital basis set information -----
|
|
Your calculation utilizes the basis: pcSseg-3
|
|
F. Jensen, J. Chem. Theory Comput. 11, 132 (2015).
|
|
|
|
----- AuxJ basis set information -----
|
|
Your calculation utilizes the AutoAux generation procedure.
|
|
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
|
|
|
|
----- AuxC basis set information -----
|
|
Your calculation utilizes the AutoAux generation procedure.
|
|
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
|
|
|
|
----- AuxJK basis set information -----
|
|
Your calculation utilizes the AutoAux generation procedure.
|
|
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
|
|
|
|
----- AuxX basis set information -----
|
|
Your calculation utilizes the AutoAux generation procedure.
|
|
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
|
|
|
|
================================================================================
|
|
WARNINGS
|
|
Please study these warnings very carefully!
|
|
================================================================================
|
|
|
|
NOTE: Magnetic properties with GIAOs requested for meta-GGA functional
|
|
=> Setting %eprnmr tau = Dobson
|
|
|
|
================================================================================
|
|
INPUT FILE
|
|
================================================================================
|
|
NAME = orca_nmr.inp
|
|
| 1> !TPSS pcSseg-3 autoaux tightscf NMR
|
|
| 2>
|
|
| 3> %PAL NPROCS 10 END
|
|
| 4>
|
|
| 5> *xyzfile 0 1 orca_opt.xyz
|
|
| 6>
|
|
| 7> ****END OF INPUT****
|
|
================================================================================
|
|
|
|
****************************
|
|
* Single Point Calculation *
|
|
****************************
|
|
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
O 2.930846 1.238858 -0.500156
|
|
C 2.324808 0.186714 -0.388446
|
|
C 0.864306 0.071582 -0.144482
|
|
C 0.265356 -1.198621 -0.032167
|
|
C -1.112765 -1.309004 0.198142
|
|
C -1.893715 -0.147326 0.316410
|
|
C -1.299883 1.124331 0.204973
|
|
C 0.074678 1.235288 -0.024772
|
|
H 2.859307 -0.809543 -0.467104
|
|
H 0.891261 -2.101314 -0.127313
|
|
H -1.581591 -2.300786 0.285990
|
|
H -2.976429 -0.231994 0.497292
|
|
H -1.919245 2.029414 0.299024
|
|
H 0.573067 2.212399 -0.117394
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 5.538496 2.341102 -0.945158
|
|
1 C 6.0000 0 12.011 4.393250 0.352838 -0.734057
|
|
2 C 6.0000 0 12.011 1.633302 0.135270 -0.273031
|
|
3 C 6.0000 0 12.011 0.501450 -2.265065 -0.060787
|
|
4 C 6.0000 0 12.011 -2.102821 -2.473659 0.374434
|
|
5 C 6.0000 0 12.011 -3.578603 -0.278406 0.597928
|
|
6 C 6.0000 0 12.011 -2.456423 2.124678 0.387343
|
|
7 C 6.0000 0 12.011 0.141121 2.334356 -0.046812
|
|
8 H 1.0000 0 1.008 5.403307 -1.529815 -0.882699
|
|
9 H 1.0000 0 1.008 1.684239 -3.970908 -0.240587
|
|
10 H 1.0000 0 1.008 -2.988774 -4.347855 0.540443
|
|
11 H 1.0000 0 1.008 -5.624636 -0.438405 0.939746
|
|
12 H 1.0000 0 1.008 -3.626847 3.835037 0.565073
|
|
13 H 1.0000 0 1.008 1.082940 4.180828 -0.221843
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.219331037200 0.00000000 0.00000000
|
|
C 2 1 0 1.485207023524 124.79882444 0.00000000
|
|
C 3 2 1 1.408819159060 120.07007522 179.97721911
|
|
C 4 3 2 1.401586291604 120.14118364 179.99587253
|
|
C 5 4 3 1.404765460142 119.69141391 0.00000000
|
|
C 6 5 4 1.407894234253 120.38352614 0.00000000
|
|
C 7 6 5 1.398038684585 119.96015500 0.00000000
|
|
H 2 1 3 1.133315610064 121.18243009 179.98797910
|
|
H 4 3 2 1.102571758477 119.33645045 0.00000000
|
|
H 5 4 3 1.100521069723 120.19618349 179.99753264
|
|
H 6 5 4 1.100979824495 119.79795130 179.99771689
|
|
H 7 6 5 1.100740711764 119.90672734 180.00545584
|
|
H 8 7 6 1.100779876508 121.96719650 180.00040920
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.304201726899 0.00000000 0.00000000
|
|
C 2 1 0 2.806634526636 124.79882444 0.00000000
|
|
C 3 2 1 2.662282382844 120.07007522 179.97721911
|
|
C 4 3 2 2.648614244189 120.14118364 179.99587253
|
|
C 5 4 3 2.654622002060 119.69141391 0.00000000
|
|
C 6 5 4 2.660534528264 120.38352614 0.00000000
|
|
C 7 6 5 2.641910238492 119.96015500 0.00000000
|
|
H 2 1 3 2.141656126318 121.18243009 179.98797910
|
|
H 4 3 2 2.083558666517 119.33645045 0.00000000
|
|
H 5 4 3 2.079683426386 120.19618349 179.99753264
|
|
H 6 5 4 2.080550347267 119.79795130 179.99771689
|
|
H 7 6 5 2.080098489691 119.90672734 180.00545584
|
|
H 8 7 6 2.080172500333 121.96719650 180.00040920
|
|
|
|
---------------------
|
|
BASIS SET INFORMATION
|
|
---------------------
|
|
There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
|
|
Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
|
|
Group 3 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
|
|
|
|
Atom 0O basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2C basis set group => 2
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6C basis set group => 2
|
|
Atom 7C basis set group => 2
|
|
Atom 8H basis set group => 3
|
|
Atom 9H basis set group => 3
|
|
Atom 10H basis set group => 3
|
|
Atom 11H basis set group => 3
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
---------------------------------
|
|
AUXILIARY/J BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
|
|
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
|
|
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
|
|
|
|
Atom 0O basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2C basis set group => 2
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6C basis set group => 2
|
|
Atom 7C basis set group => 2
|
|
Atom 8H basis set group => 3
|
|
Atom 9H basis set group => 3
|
|
Atom 10H basis set group => 3
|
|
Atom 11H basis set group => 3
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
---------------------------------
|
|
AUXILIARY/C BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
|
|
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
|
|
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
|
|
|
|
Atom 0O basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2C basis set group => 2
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6C basis set group => 2
|
|
Atom 7C basis set group => 2
|
|
Atom 8H basis set group => 3
|
|
Atom 9H basis set group => 3
|
|
Atom 10H basis set group => 3
|
|
Atom 11H basis set group => 3
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
----------------------------------
|
|
AUXILIARY/JK BASIS SET INFORMATION
|
|
----------------------------------
|
|
There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
|
|
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
|
|
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
|
|
|
|
Atom 0O basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2C basis set group => 2
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6C basis set group => 2
|
|
Atom 7C basis set group => 2
|
|
Atom 8H basis set group => 3
|
|
Atom 9H basis set group => 3
|
|
Atom 10H basis set group => 3
|
|
Atom 11H basis set group => 3
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
---------------------------------
|
|
AUXILIARY/X BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
|
|
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
|
|
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
|
|
|
|
Atom 0O basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2C basis set group => 2
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6C basis set group => 2
|
|
Atom 7C basis set group => 2
|
|
Atom 8H basis set group => 3
|
|
Atom 9H basis set group => 3
|
|
Atom 10H basis set group => 3
|
|
Atom 11H basis set group => 3
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA STARTUP CALCULATIONS
|
|
-- RI-GTO INTEGRALS CHOSEN --
|
|
------------------------------------------------------------------------------
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 14
|
|
Number of basis functions ... 774
|
|
Number of shells ... 226
|
|
Maximum angular momentum ... 4
|
|
Integral batch strategy ... SHARK/LIBINT Hybrid
|
|
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|
Printlevel ... 1
|
|
Contraction scheme used ... SEGMENTED contraction
|
|
Prescreening option ... SCHWARTZ
|
|
Thresh ... 2.500e-11
|
|
Tcut ... 2.500e-12
|
|
Tpresel ... 2.500e-12
|
|
Coulomb Range Separation ... NOT USED
|
|
Exchange Range Separation ... NOT USED
|
|
Multipole approximations ... NOT USED
|
|
Finite Nucleus Model ... NOT USED
|
|
CABS basis ... NOT available
|
|
Auxiliary Coulomb fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-J ... 3439
|
|
# of shells in Aux-J ... 783
|
|
Maximum angular momentum in Aux-J ... 5
|
|
Auxiliary J/K fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-JK ... 3439
|
|
# of shells in Aux-JK ... 783
|
|
Maximum angular momentum in Aux-JK ... 5
|
|
Auxiliary Correlation fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-C ... 3439
|
|
# of shells in Aux-C ... 783
|
|
Maximum angular momentum in Aux-C ... 5
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 226
|
|
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
|
|
Shell pair information
|
|
Shell pair cut-off parameter TPreSel ... 2.5e-12
|
|
Total number of shell pairs ... 25651
|
|
Shell pairs after pre-screening ... 21511
|
|
Total number of primitive shell pairs ... 64693
|
|
Primitive shell pairs kept ... 40557
|
|
la=0 lb=0: 1870 shell pairs
|
|
la=1 lb=0: 4816 shell pairs
|
|
la=1 lb=1: 3095 shell pairs
|
|
la=2 lb=0: 2469 shell pairs
|
|
la=2 lb=1: 3164 shell pairs
|
|
la=2 lb=2: 836 shell pairs
|
|
la=3 lb=0: 1223 shell pairs
|
|
la=3 lb=1: 1543 shell pairs
|
|
la=3 lb=2: 780 shell pairs
|
|
la=3 lb=3: 197 shell pairs
|
|
la=4 lb=0: 457 shell pairs
|
|
la=4 lb=1: 578 shell pairs
|
|
la=4 lb=2: 305 shell pairs
|
|
la=4 lb=3: 146 shell pairs
|
|
la=4 lb=4: 32 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 774 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 35.19
|
|
MB left = 4060.81
|
|
MB needed = 9.15
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.4 sec)
|
|
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec)
|
|
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.5 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.792813136162 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 3.287e-06
|
|
Time for diagonalization ... 0.098 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.049 sec
|
|
Total time needed ... 0.152 sec
|
|
|
|
-------------------
|
|
DFT GRID GENERATION
|
|
-------------------
|
|
|
|
General Integration Accuracy IntAcc ... 4.388
|
|
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
|
|
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
|
|
Angular grid pruning method GridPruning ... 4 (adaptive)
|
|
Weight generation scheme WeightScheme... mBecke (2022)
|
|
Basis function cutoff BFCut ... 1.0000e-11
|
|
Integration weight cutoff WCut ... 1.0000e-14
|
|
Partially contracted basis set ... off
|
|
Rotationally invariant grid construction ... off
|
|
Angular grids for H and He will be reduced by one unit
|
|
Diffuse basis detected: some atoms will have their outermost
|
|
angular grid increased by 1.
|
|
|
|
Total number of grid points ... 70971
|
|
Total number of batches ... 1116
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 5069
|
|
Grids setup in 0.4 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 2.5 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 61.6 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
-------------------------------------------------------------------------------
|
|
ORCA GUESS
|
|
Start orbitals & Density for SCF / CASSCF
|
|
-------------------------------------------------------------------------------
|
|
|
|
------------
|
|
SCF SETTINGS
|
|
------------
|
|
Hamiltonian:
|
|
Density Functional Method .... DFT(GTOs)
|
|
Exchange Functional Exchange .... TPSS
|
|
Correlation Functional Correlation .... TPSS
|
|
LDA part of GGA corr. LDAOpt .... PW91-LDA
|
|
Gradients option PostSCFGGA .... off
|
|
NL short-range parameter .... 5.000000
|
|
RI-approximation to the Coulomb term is turned on
|
|
Number of AuxJ basis functions .... 3439
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca_nmr
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 56
|
|
Basis Dimension Dim .... 774
|
|
Nuclear Repulsion ENuc .... 318.7928131362 Eh
|
|
|
|
Convergence Acceleration:
|
|
AO-DIIS CNVDIIS .... on
|
|
Start iteration DIISMaxIt .... 12
|
|
Startup error DIISStart .... 0.200000
|
|
# of expansion vecs DIISMaxEq .... 5
|
|
Bias factor DIISBfac .... 1.050
|
|
Max. coefficient DIISMaxC .... 10.000
|
|
MO-DIIS CNVKDIIS .... off
|
|
Trust-Rad. Augm. Hess. CNVTRAH .... auto
|
|
Auto Start mean grad. ratio tolernc. .... 1.125000
|
|
Auto Start start iteration .... 50
|
|
Auto Start num. interpolation iter. .... 10
|
|
Max. Number of Micro iterations .... 24
|
|
Max. Number of Macro iterations .... Maxiter - #DIIS iter
|
|
Number of Davidson start vectors .... 2
|
|
Converg. threshold (grad. norm) .... 1.000e-05
|
|
Grad. Scal. Fac. for Micro threshold .... 0.100
|
|
Minimum threshold for Micro iter. .... 1.000e-02
|
|
NR start threshold (gradient norm) .... 1.000e-04
|
|
Initial trust radius .... 0.400
|
|
Minimum AH scaling param. (alpha) .... 1.000
|
|
Maximum AH scaling param. (alpha) .... 1000.000
|
|
Quad. conv. algorithm .... NR
|
|
White noise on init. David. guess .... on
|
|
Maximum white noise .... 0.010
|
|
Pseudo random numbers .... off
|
|
Inactive MOs .... canonical
|
|
Orbital update algorithm .... Taylor
|
|
Preconditioner .... Diag
|
|
Full preconditioner red. dimension .... 250
|
|
SOSCF CNVSOSCF .... on
|
|
Start iteration SOSCFMaxIt .... 150
|
|
Startup grad/error SOSCFStart .... 0.003300
|
|
Hessian update SOSCFHessUp .... L-BFGS
|
|
Autom. constraints SOSCFAutoConstrain .... off
|
|
Level Shifting CNVShift .... on
|
|
Level shift para. LevelShift .... 0.2500
|
|
Turn off err/grad. ShiftErr .... 0.0010
|
|
Zerner damping CNVZerner .... off
|
|
Static damping CNVDamp .... on
|
|
Fraction old density DampFac .... 0.7000
|
|
Max. Damping (<1) DampMax .... 0.9800
|
|
Min. Damping (>=0) DampMin .... 0.0000
|
|
Turn off err/grad. DampErr .... 0.1000
|
|
|
|
SCF Procedure:
|
|
Maximum # iterations MaxIter .... 125
|
|
SCF integral mode SCFMode .... Direct
|
|
Integral package .... SHARK and LIBINT hybrid scheme
|
|
Reset frequency DirectResetFreq .... 20
|
|
Integral Threshold Thresh .... 2.500e-11 Eh
|
|
Primitive CutOff TCut .... 2.500e-12 Eh
|
|
|
|
Convergence Tolerance:
|
|
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
|
|
Convergence forced ConvForced .... 0
|
|
Energy Change TolE .... 1.000e-08 Eh
|
|
1-El. energy change .... 1.000e-05 Eh
|
|
Orbital Gradient TolG .... 1.000e-05
|
|
Orbital Rotation angle TolX .... 1.000e-05
|
|
DIIS Error TolErr .... 5.000e-07
|
|
|
|
------------------------------
|
|
INITIAL GUESS: MODEL POTENTIAL
|
|
------------------------------
|
|
Loading Hartree-Fock densities ... done
|
|
Calculating cut-offs ... done
|
|
Initializing the effective Hamiltonian ... done
|
|
Setting up the integral package (SHARK) ... done
|
|
Starting the Coulomb interaction ... done ( 0.1 sec)
|
|
Making the grid ... done ( 0.1 sec)
|
|
Mapping shells ... done
|
|
Starting the XC term evaluation ... done ( 0.2 sec)
|
|
promolecular density results
|
|
# of electrons = 55.998018397
|
|
EX = -45.638720355
|
|
EC = -1.842714693
|
|
EX+EC = -47.481435048
|
|
Transforming the Hamiltonian ... done ( 0.1 sec)
|
|
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
|
|
Back transforming the eigenvectors ... done ( 0.0 sec)
|
|
Now organizing SCF variables ... done
|
|
------------------
|
|
INITIAL GUESS DONE ( 0.7 sec)
|
|
------------------
|
|
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
|
|
Finished Guess after 1.5 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 58.5 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
-------------------------------------------------------------------------------------------
|
|
ORCA LEAN-SCF
|
|
memory conserving SCF solver
|
|
-------------------------------------------------------------------------------------------
|
|
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -345.6029962659517309 0.00e+00 1.32e-03 4.03e-02 2.57e-01 0.700 3.1
|
|
2 -345.6914557031873869 -8.85e-02 8.91e-04 2.54e-02 7.35e-02 0.700 3.1
|
|
***Turning on AO-DIIS***
|
|
3 -345.7193270574791200 -2.79e-02 5.28e-04 1.35e-02 2.53e-02 0.700 3.0
|
|
4 -345.7384077556735633 -1.91e-02 1.20e-03 2.81e-02 1.63e-02 0.000 3.0
|
|
5 -345.7815493843019681 -4.31e-02 1.79e-04 3.84e-03 5.84e-03 0.000 3.0
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
6 -345.7819338579719783 -3.84e-04 8.98e-05 2.14e-03 1.90e-03 3.0
|
|
*** Restarting incremental Fock matrix formation ***
|
|
7 -345.7819554647374503 -2.16e-05 7.52e-05 2.49e-03 3.33e-04 2.9
|
|
8 -345.7819463830066411 9.08e-06 1.85e-05 5.54e-04 8.42e-04 2.5
|
|
9 -345.7819593557458688 -1.30e-05 1.85e-05 5.41e-04 1.88e-04 2.4
|
|
10 -345.7819579539671508 1.40e-06 6.98e-06 1.88e-04 2.95e-04 2.3
|
|
11 -345.7819600291022084 -2.08e-06 6.24e-06 1.76e-04 6.48e-05 2.2
|
|
12 -345.7819597478073206 2.81e-07 3.50e-06 8.52e-05 1.32e-04 2.2
|
|
13 -345.7819601184268663 -3.71e-07 1.58e-06 3.14e-05 9.94e-06 2.1
|
|
14 -345.7819599456738047 1.73e-07 1.18e-06 2.76e-05 1.60e-05 2.0
|
|
15 -345.7819601152228302 -1.70e-07 1.84e-06 4.73e-05 2.38e-06 2.0
|
|
*** Gradient check signals convergence ***
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 15 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -345.78196029194174 Eh -9409.20549 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 318.79281313616167 Eh 8674.79346 eV
|
|
Electronic Energy : -664.57477342810341 Eh -18083.99896 eV
|
|
One Electron Energy: -1098.45578425730673 Eh -29890.50149 eV
|
|
Two Electron Energy: 433.88101082920332 Eh 11806.50254 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -689.84887213293223 Eh -18771.74215 eV
|
|
Kinetic Energy : 344.06691184099049 Eh 9362.53665 eV
|
|
Virial Ratio : 2.00498463639463
|
|
|
|
DFT components:
|
|
N(Alpha) : 28.000055256635 electrons
|
|
N(Beta) : 28.000055256635 electrons
|
|
N(Total) : 56.000110513271 electrons
|
|
E(X) : -46.969484137888 Eh
|
|
E(C) : -1.851548833413 Eh
|
|
E(XC) : -48.821032971301 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... 1.6955e-07 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 4.7254e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 1.8356e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.9000e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 2.3774e-06 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 1.0785e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -18.881743 -513.7983
|
|
1 2.0000 -10.077067 -274.2109
|
|
2 2.0000 -10.019825 -272.6533
|
|
3 2.0000 -10.019073 -272.6328
|
|
4 2.0000 -10.015606 -272.5385
|
|
5 2.0000 -10.014937 -272.5203
|
|
6 2.0000 -10.014448 -272.5070
|
|
7 2.0000 -10.013890 -272.4918
|
|
8 2.0000 -0.974494 -26.5173
|
|
9 2.0000 -0.811722 -22.0881
|
|
10 2.0000 -0.719730 -19.5849
|
|
11 2.0000 -0.707778 -19.2596
|
|
12 2.0000 -0.606196 -16.4954
|
|
13 2.0000 -0.574374 -15.6295
|
|
14 2.0000 -0.530746 -14.4423
|
|
15 2.0000 -0.482425 -13.1274
|
|
16 2.0000 -0.444614 -12.0986
|
|
17 2.0000 -0.423581 -11.5262
|
|
18 2.0000 -0.402115 -10.9421
|
|
19 2.0000 -0.396834 -10.7984
|
|
20 2.0000 -0.384744 -10.4694
|
|
21 2.0000 -0.374590 -10.1931
|
|
22 2.0000 -0.336689 -9.1618
|
|
23 2.0000 -0.334795 -9.1102
|
|
24 2.0000 -0.321877 -8.7587
|
|
25 2.0000 -0.251208 -6.8357
|
|
26 2.0000 -0.248096 -6.7510
|
|
27 2.0000 -0.222561 -6.0562
|
|
28 0.0000 -0.102384 -2.7860
|
|
29 0.0000 -0.057176 -1.5558
|
|
30 0.0000 -0.011925 -0.3245
|
|
31 0.0000 -0.007271 -0.1978
|
|
32 0.0000 0.006502 0.1769
|
|
33 0.0000 0.018806 0.5117
|
|
34 0.0000 0.032014 0.8711
|
|
35 0.0000 0.041076 1.1177
|
|
36 0.0000 0.046235 1.2581
|
|
37 0.0000 0.055139 1.5004
|
|
38 0.0000 0.069053 1.8790
|
|
*Only the first 10 virtual orbitals were printed.
|
|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 O : -0.378354
|
|
1 C : 0.261044
|
|
2 C : -0.044329
|
|
3 C : -0.078580
|
|
4 C : -0.140874
|
|
5 C : -0.088387
|
|
6 C : -0.126614
|
|
7 C : -0.063222
|
|
8 H : 0.044722
|
|
9 H : 0.111063
|
|
10 H : 0.115046
|
|
11 H : 0.123557
|
|
12 H : 0.112858
|
|
13 H : 0.152069
|
|
Sum of atomic charges: 0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 O s : 3.772835 s : 3.772835
|
|
pz : 1.326941 p : 4.556553
|
|
px : 1.716939
|
|
py : 1.512673
|
|
dz2 : 0.005115 d : 0.044296
|
|
dxz : 0.004273
|
|
dyz : 0.011279
|
|
dx2y2 : 0.010144
|
|
dxy : 0.013484
|
|
f0 : 0.000331 f : 0.004282
|
|
f+1 : 0.000211
|
|
f-1 : 0.000530
|
|
f+2 : 0.000220
|
|
f-2 : 0.000641
|
|
f+3 : 0.001385
|
|
f-3 : 0.000965
|
|
g0 : 0.000027 g : 0.000388
|
|
g+1 : 0.000016
|
|
g-1 : 0.000048
|
|
g+2 : 0.000019
|
|
g-2 : 0.000046
|
|
g+3 : 0.000055
|
|
g-3 : 0.000003
|
|
g+4 : 0.000082
|
|
g-4 : 0.000093
|
|
|
|
1 C s : 3.147261 s : 3.147261
|
|
pz : 0.728679 p : 2.428510
|
|
px : 0.866592
|
|
py : 0.833239
|
|
dz2 : 0.011149 d : 0.152130
|
|
dxz : 0.022767
|
|
dyz : 0.020411
|
|
dx2y2 : 0.051136
|
|
dxy : 0.046666
|
|
f0 : 0.000946 f : 0.009936
|
|
f+1 : 0.000574
|
|
f-1 : 0.000618
|
|
f+2 : 0.001036
|
|
f-2 : 0.001526
|
|
f+3 : 0.001343
|
|
f-3 : 0.003893
|
|
g0 : 0.000035 g : 0.001120
|
|
g+1 : 0.000046
|
|
g-1 : 0.000098
|
|
g+2 : 0.000074
|
|
g-2 : 0.000076
|
|
g+3 : 0.000170
|
|
g-3 : 0.000016
|
|
g+4 : 0.000321
|
|
g-4 : 0.000284
|
|
|
|
2 C s : 3.328584 s : 3.328584
|
|
pz : 0.961344 p : 2.624142
|
|
px : 0.836450
|
|
py : 0.826348
|
|
dz2 : 0.005074 d : 0.080059
|
|
dxz : 0.014216
|
|
dyz : 0.025570
|
|
dx2y2 : 0.027764
|
|
dxy : 0.007435
|
|
f0 : 0.001558 f : 0.010857
|
|
f+1 : 0.000952
|
|
f-1 : 0.000826
|
|
f+2 : 0.000563
|
|
f-2 : 0.001217
|
|
f+3 : 0.002226
|
|
f-3 : 0.003516
|
|
g0 : 0.000026 g : 0.000686
|
|
g+1 : 0.000031
|
|
g-1 : 0.000047
|
|
g+2 : 0.000040
|
|
g-2 : 0.000045
|
|
g+3 : 0.000123
|
|
g-3 : 0.000013
|
|
g+4 : 0.000185
|
|
g-4 : 0.000175
|
|
|
|
3 C s : 3.197767 s : 3.197767
|
|
pz : 0.919575 p : 2.792027
|
|
px : 0.917053
|
|
py : 0.955399
|
|
dz2 : 0.006306 d : 0.079335
|
|
dxz : 0.018184
|
|
dyz : 0.012960
|
|
dx2y2 : 0.011597
|
|
dxy : 0.030289
|
|
f0 : 0.001074 f : 0.008866
|
|
f+1 : 0.000906
|
|
f-1 : 0.000919
|
|
f+2 : 0.001066
|
|
f-2 : 0.000615
|
|
f+3 : 0.001674
|
|
f-3 : 0.002613
|
|
g0 : 0.000025 g : 0.000585
|
|
g+1 : 0.000035
|
|
g-1 : 0.000034
|
|
g+2 : 0.000048
|
|
g-2 : 0.000033
|
|
g+3 : 0.000092
|
|
g-3 : 0.000013
|
|
g+4 : 0.000154
|
|
g-4 : 0.000150
|
|
|
|
4 C s : 3.202135 s : 3.202135
|
|
pz : 0.946546 p : 2.852847
|
|
px : 0.917105
|
|
py : 0.989196
|
|
dz2 : 0.006584 d : 0.076483
|
|
dxz : 0.018488
|
|
dyz : 0.010575
|
|
dx2y2 : 0.017697
|
|
dxy : 0.023140
|
|
f0 : 0.001107 f : 0.008813
|
|
f+1 : 0.000965
|
|
f-1 : 0.000913
|
|
f+2 : 0.000839
|
|
f-2 : 0.000757
|
|
f+3 : 0.001570
|
|
f-3 : 0.002661
|
|
g0 : 0.000024 g : 0.000595
|
|
g+1 : 0.000036
|
|
g-1 : 0.000031
|
|
g+2 : 0.000045
|
|
g-2 : 0.000038
|
|
g+3 : 0.000096
|
|
g-3 : 0.000013
|
|
g+4 : 0.000142
|
|
g-4 : 0.000170
|
|
|
|
5 C s : 3.209533 s : 3.209533
|
|
pz : 0.918779 p : 2.798352
|
|
px : 1.007895
|
|
py : 0.871678
|
|
dz2 : 0.005448 d : 0.071242
|
|
dxz : 0.007801
|
|
dyz : 0.023314
|
|
dx2y2 : 0.020941
|
|
dxy : 0.013738
|
|
f0 : 0.001154 f : 0.008672
|
|
f+1 : 0.000854
|
|
f-1 : 0.000804
|
|
f+2 : 0.000441
|
|
f-2 : 0.001172
|
|
f+3 : 0.001556
|
|
f-3 : 0.002691
|
|
g0 : 0.000023 g : 0.000587
|
|
g+1 : 0.000027
|
|
g-1 : 0.000046
|
|
g+2 : 0.000030
|
|
g-2 : 0.000044
|
|
g+3 : 0.000096
|
|
g-3 : 0.000008
|
|
g+4 : 0.000168
|
|
g-4 : 0.000145
|
|
|
|
6 C s : 3.200531 s : 3.200531
|
|
pz : 0.940307 p : 2.842685
|
|
px : 0.928330
|
|
py : 0.974047
|
|
dz2 : 0.006383 d : 0.073984
|
|
dxz : 0.014379
|
|
dyz : 0.012625
|
|
dx2y2 : 0.012918
|
|
dxy : 0.027680
|
|
f0 : 0.001098 f : 0.008817
|
|
f+1 : 0.000964
|
|
f-1 : 0.000883
|
|
f+2 : 0.001045
|
|
f-2 : 0.000552
|
|
f+3 : 0.001603
|
|
f-3 : 0.002672
|
|
g0 : 0.000024 g : 0.000597
|
|
g+1 : 0.000034
|
|
g-1 : 0.000033
|
|
g+2 : 0.000050
|
|
g-2 : 0.000033
|
|
g+3 : 0.000095
|
|
g-3 : 0.000014
|
|
g+4 : 0.000158
|
|
g-4 : 0.000155
|
|
|
|
7 C s : 3.215981 s : 3.215981
|
|
pz : 0.898200 p : 2.757220
|
|
px : 0.878281
|
|
py : 0.980739
|
|
dz2 : 0.006251 d : 0.080487
|
|
dxz : 0.019300
|
|
dyz : 0.010957
|
|
dx2y2 : 0.012577
|
|
dxy : 0.031401
|
|
f0 : 0.001031 f : 0.008941
|
|
f+1 : 0.000891
|
|
f-1 : 0.000931
|
|
f+2 : 0.000841
|
|
f-2 : 0.000838
|
|
f+3 : 0.001632
|
|
f-3 : 0.002778
|
|
g0 : 0.000025 g : 0.000594
|
|
g+1 : 0.000038
|
|
g-1 : 0.000030
|
|
g+2 : 0.000044
|
|
g-2 : 0.000040
|
|
g+3 : 0.000093
|
|
g-3 : 0.000013
|
|
g+4 : 0.000141
|
|
g-4 : 0.000170
|
|
|
|
8 H s : 0.916457 s : 0.916457
|
|
pz : 0.008912 p : 0.034805
|
|
px : 0.012095
|
|
py : 0.013799
|
|
dz2 : 0.000403 d : 0.003954
|
|
dxz : 0.000321
|
|
dyz : 0.000918
|
|
dx2y2 : 0.000858
|
|
dxy : 0.001454
|
|
f0 : 0.000001 f : 0.000061
|
|
f+1 : 0.000005
|
|
f-1 : 0.000016
|
|
f+2 : 0.000001
|
|
f-2 : 0.000001
|
|
f+3 : 0.000044
|
|
f-3 : -0.000007
|
|
|
|
9 H s : 0.835816 s : 0.835816
|
|
pz : 0.016380 p : 0.047866
|
|
px : 0.015686
|
|
py : 0.015800
|
|
dz2 : 0.000658 d : 0.005173
|
|
dxz : 0.000428
|
|
dyz : 0.000877
|
|
dx2y2 : 0.001615
|
|
dxy : 0.001596
|
|
f0 : 0.000002 f : 0.000082
|
|
f+1 : 0.000010
|
|
f-1 : 0.000021
|
|
f+2 : 0.000000
|
|
f-2 : 0.000001
|
|
f+3 : 0.000050
|
|
f-3 : -0.000003
|
|
|
|
10 H s : 0.833467 s : 0.833467
|
|
pz : 0.016859 p : 0.046404
|
|
px : 0.011774
|
|
py : 0.017771
|
|
dz2 : 0.000661 d : 0.005002
|
|
dxz : 0.000273
|
|
dyz : 0.001038
|
|
dx2y2 : 0.001525
|
|
dxy : 0.001506
|
|
f0 : 0.000002 f : 0.000080
|
|
f+1 : 0.000006
|
|
f-1 : 0.000026
|
|
f+2 : 0.000000
|
|
f-2 : 0.000000
|
|
f+3 : 0.000051
|
|
f-3 : -0.000005
|
|
|
|
11 H s : 0.825808 s : 0.825808
|
|
pz : 0.016430 p : 0.045496
|
|
px : 0.019033
|
|
py : 0.010033
|
|
dz2 : 0.000680 d : 0.005060
|
|
dxz : 0.001265
|
|
dyz : 0.000083
|
|
dx2y2 : 0.001499
|
|
dxy : 0.001534
|
|
f0 : 0.000005 f : 0.000080
|
|
f+1 : 0.000025
|
|
f-1 : -0.000000
|
|
f+2 : 0.000007
|
|
f-2 : -0.000000
|
|
f+3 : 0.000048
|
|
f-3 : -0.000005
|
|
|
|
12 H s : 0.835269 s : 0.835269
|
|
pz : 0.016531 p : 0.046727
|
|
px : 0.013304
|
|
py : 0.016892
|
|
dz2 : 0.000668 d : 0.005066
|
|
dxz : 0.000451
|
|
dyz : 0.000874
|
|
dx2y2 : 0.001537
|
|
dxy : 0.001535
|
|
f0 : 0.000002 f : 0.000080
|
|
f+1 : 0.000010
|
|
f-1 : 0.000021
|
|
f+2 : 0.000000
|
|
f-2 : 0.000001
|
|
f+3 : 0.000052
|
|
f-3 : -0.000005
|
|
|
|
13 H s : 0.794847 s : 0.794847
|
|
pz : 0.014246 p : 0.047760
|
|
px : 0.016663
|
|
py : 0.016852
|
|
dz2 : 0.000664 d : 0.005242
|
|
dxz : 0.000351
|
|
dyz : 0.000960
|
|
dx2y2 : 0.001688
|
|
dxy : 0.001578
|
|
f0 : 0.000001 f : 0.000082
|
|
f+1 : 0.000007
|
|
f-1 : 0.000025
|
|
f+2 : 0.000001
|
|
f-2 : 0.000001
|
|
f+3 : 0.000054
|
|
f-3 : -0.000007
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 O : 0.264724
|
|
1 C : -0.229789
|
|
2 C : -0.107298
|
|
3 C : 0.099292
|
|
4 C : 0.086140
|
|
5 C : 0.095519
|
|
6 C : 0.089821
|
|
7 C : 0.113168
|
|
8 H : -0.072506
|
|
9 H : -0.066711
|
|
10 H : -0.070997
|
|
11 H : -0.069026
|
|
12 H : -0.070035
|
|
13 H : -0.062302
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 O s : 3.253478 s : 3.253478
|
|
pz : 1.219638 p : 4.306867
|
|
px : 1.561194
|
|
py : 1.526035
|
|
dz2 : 0.015693 d : 0.154400
|
|
dxz : 0.008464
|
|
dyz : 0.019474
|
|
dx2y2 : 0.059324
|
|
dxy : 0.051445
|
|
f0 : 0.001212 f : 0.018684
|
|
f+1 : 0.000988
|
|
f-1 : 0.002040
|
|
f+2 : 0.000560
|
|
f-2 : 0.001901
|
|
f+3 : 0.004596
|
|
f-3 : 0.007388
|
|
g0 : 0.000097 g : 0.001846
|
|
g+1 : 0.000058
|
|
g-1 : 0.000143
|
|
g+2 : 0.000114
|
|
g-2 : 0.000179
|
|
g+3 : 0.000168
|
|
g-3 : 0.000027
|
|
g+4 : 0.000600
|
|
g-4 : 0.000462
|
|
|
|
1 C s : 2.592140 s : 2.592140
|
|
pz : 0.656576 p : 2.625090
|
|
px : 0.969224
|
|
py : 0.999290
|
|
dz2 : 0.073306 d : 0.877807
|
|
dxz : 0.098665
|
|
dyz : 0.079499
|
|
dx2y2 : 0.331328
|
|
dxy : 0.295010
|
|
f0 : 0.006639 f : 0.123694
|
|
f+1 : 0.006412
|
|
f-1 : 0.011418
|
|
f+2 : 0.009991
|
|
f-2 : 0.014323
|
|
f+3 : 0.025312
|
|
f-3 : 0.049600
|
|
g0 : 0.000568 g : 0.011058
|
|
g+1 : 0.000625
|
|
g-1 : 0.001352
|
|
g+2 : 0.001099
|
|
g-2 : 0.001264
|
|
g+3 : 0.000930
|
|
g-3 : 0.000200
|
|
g+4 : 0.002714
|
|
g-4 : 0.002305
|
|
|
|
2 C s : 2.557875 s : 2.557875
|
|
pz : 0.802953 p : 2.800876
|
|
px : 0.984027
|
|
py : 1.013896
|
|
dz2 : 0.061400 d : 0.675265
|
|
dxz : 0.066214
|
|
dyz : 0.105682
|
|
dx2y2 : 0.239435
|
|
dxy : 0.202533
|
|
f0 : 0.004494 f : 0.069944
|
|
f+1 : 0.004930
|
|
f-1 : 0.005194
|
|
f+2 : 0.004830
|
|
f-2 : 0.009958
|
|
f+3 : 0.013209
|
|
f-3 : 0.027329
|
|
g0 : 0.000149 g : 0.003338
|
|
g+1 : 0.000229
|
|
g-1 : 0.000418
|
|
g+2 : 0.000375
|
|
g-2 : 0.000397
|
|
g+3 : 0.000285
|
|
g-3 : 0.000083
|
|
g+4 : 0.000746
|
|
g-4 : 0.000655
|
|
|
|
3 C s : 2.550815 s : 2.550815
|
|
pz : 0.760460 p : 2.744242
|
|
px : 0.997364
|
|
py : 0.986418
|
|
dz2 : 0.048792 d : 0.545907
|
|
dxz : 0.078192
|
|
dyz : 0.052451
|
|
dx2y2 : 0.155461
|
|
dxy : 0.211011
|
|
f0 : 0.002796 f : 0.056838
|
|
f+1 : 0.004646
|
|
f-1 : 0.004453
|
|
f+2 : 0.008497
|
|
f-2 : 0.004484
|
|
f+3 : 0.012292
|
|
f-3 : 0.019669
|
|
g0 : 0.000186 g : 0.002907
|
|
g+1 : 0.000300
|
|
g-1 : 0.000286
|
|
g+2 : 0.000375
|
|
g-2 : 0.000396
|
|
g+3 : 0.000182
|
|
g-3 : 0.000080
|
|
g+4 : 0.000590
|
|
g-4 : 0.000512
|
|
|
|
4 C s : 2.555309 s : 2.555309
|
|
pz : 0.782318 p : 2.761609
|
|
px : 0.992720
|
|
py : 0.986572
|
|
dz2 : 0.047009 d : 0.538532
|
|
dxz : 0.081046
|
|
dyz : 0.040687
|
|
dx2y2 : 0.177384
|
|
dxy : 0.192405
|
|
f0 : 0.002756 f : 0.055539
|
|
f+1 : 0.004575
|
|
f-1 : 0.004430
|
|
f+2 : 0.006542
|
|
f-2 : 0.005739
|
|
f+3 : 0.011754
|
|
f-3 : 0.019743
|
|
g0 : 0.000180 g : 0.002871
|
|
g+1 : 0.000303
|
|
g-1 : 0.000260
|
|
g+2 : 0.000395
|
|
g-2 : 0.000379
|
|
g+3 : 0.000178
|
|
g-3 : 0.000084
|
|
g+4 : 0.000362
|
|
g-4 : 0.000731
|
|
|
|
5 C s : 2.557667 s : 2.557667
|
|
pz : 0.760099 p : 2.744116
|
|
px : 0.977064
|
|
py : 1.006952
|
|
dz2 : 0.044130 d : 0.544482
|
|
dxz : 0.028479
|
|
dyz : 0.102034
|
|
dx2y2 : 0.217660
|
|
dxy : 0.152179
|
|
f0 : 0.003016 f : 0.055375
|
|
f+1 : 0.003640
|
|
f-1 : 0.004821
|
|
f+2 : 0.003251
|
|
f-2 : 0.009267
|
|
f+3 : 0.011597
|
|
f-3 : 0.019783
|
|
g0 : 0.000138 g : 0.002841
|
|
g+1 : 0.000223
|
|
g-1 : 0.000412
|
|
g+2 : 0.000368
|
|
g-2 : 0.000381
|
|
g+3 : 0.000194
|
|
g-3 : 0.000040
|
|
g+4 : 0.000706
|
|
g-4 : 0.000380
|
|
|
|
6 C s : 2.555426 s : 2.555426
|
|
pz : 0.777790 p : 2.758159
|
|
px : 0.992942
|
|
py : 0.987426
|
|
dz2 : 0.046613 d : 0.538187
|
|
dxz : 0.070624
|
|
dyz : 0.050464
|
|
dx2y2 : 0.157552
|
|
dxy : 0.212934
|
|
f0 : 0.002761 f : 0.055538
|
|
f+1 : 0.004557
|
|
f-1 : 0.004385
|
|
f+2 : 0.008067
|
|
f-2 : 0.004165
|
|
f+3 : 0.011826
|
|
f-3 : 0.019777
|
|
g0 : 0.000178 g : 0.002868
|
|
g+1 : 0.000281
|
|
g-1 : 0.000281
|
|
g+2 : 0.000383
|
|
g-2 : 0.000388
|
|
g+3 : 0.000176
|
|
g-3 : 0.000085
|
|
g+4 : 0.000565
|
|
g-4 : 0.000531
|
|
|
|
7 C s : 2.550504 s : 2.550504
|
|
pz : 0.748522 p : 2.735750
|
|
px : 1.000654
|
|
py : 0.986575
|
|
dz2 : 0.048617 d : 0.540898
|
|
dxz : 0.084801
|
|
dyz : 0.041890
|
|
dx2y2 : 0.169609
|
|
dxy : 0.195981
|
|
f0 : 0.002830 f : 0.056766
|
|
f+1 : 0.004729
|
|
f-1 : 0.004354
|
|
f+2 : 0.006595
|
|
f-2 : 0.006234
|
|
f+3 : 0.011964
|
|
f-3 : 0.020059
|
|
g0 : 0.000186 g : 0.002914
|
|
g+1 : 0.000321
|
|
g-1 : 0.000254
|
|
g+2 : 0.000376
|
|
g-2 : 0.000393
|
|
g+3 : 0.000184
|
|
g-3 : 0.000090
|
|
g+4 : 0.000397
|
|
g-4 : 0.000712
|
|
|
|
8 H s : 0.805059 s : 0.805059
|
|
pz : 0.038199 p : 0.211201
|
|
px : 0.061427
|
|
py : 0.111574
|
|
dz2 : 0.005709 d : 0.054833
|
|
dxz : 0.002872
|
|
dyz : 0.010925
|
|
dx2y2 : 0.017416
|
|
dxy : 0.017911
|
|
f0 : 0.000125 f : 0.001413
|
|
f+1 : 0.000063
|
|
f-1 : 0.000160
|
|
f+2 : 0.000104
|
|
f-2 : 0.000139
|
|
f+3 : 0.000374
|
|
f-3 : 0.000448
|
|
|
|
9 H s : 0.770936 s : 0.770936
|
|
pz : 0.061971 p : 0.231587
|
|
px : 0.074260
|
|
py : 0.095356
|
|
dz2 : 0.005724 d : 0.062511
|
|
dxz : 0.006135
|
|
dyz : 0.012291
|
|
dx2y2 : 0.021139
|
|
dxy : 0.017223
|
|
f0 : 0.000181 f : 0.001677
|
|
f+1 : 0.000091
|
|
f-1 : 0.000155
|
|
f+2 : 0.000054
|
|
f-2 : 0.000284
|
|
f+3 : 0.000366
|
|
f-3 : 0.000547
|
|
|
|
10 H s : 0.776104 s : 0.776104
|
|
pz : 0.063556 p : 0.230458
|
|
px : 0.062129
|
|
py : 0.104772
|
|
dz2 : 0.005679 d : 0.062746
|
|
dxz : 0.003633
|
|
dyz : 0.015282
|
|
dx2y2 : 0.019585
|
|
dxy : 0.018567
|
|
f0 : 0.000189 f : 0.001689
|
|
f+1 : 0.000066
|
|
f-1 : 0.000178
|
|
f+2 : 0.000141
|
|
f-2 : 0.000204
|
|
f+3 : 0.000368
|
|
f-3 : 0.000543
|
|
|
|
11 H s : 0.775780 s : 0.775780
|
|
pz : 0.062643 p : 0.229080
|
|
px : 0.116408
|
|
py : 0.050028
|
|
dz2 : 0.006116 d : 0.062487
|
|
dxz : 0.017823
|
|
dyz : 0.000781
|
|
dx2y2 : 0.016615
|
|
dxy : 0.021152
|
|
f0 : 0.000166 f : 0.001680
|
|
f+1 : 0.000239
|
|
f-1 : 0.000029
|
|
f+2 : 0.000309
|
|
f-2 : 0.000052
|
|
f+3 : 0.000357
|
|
f-3 : 0.000528
|
|
|
|
12 H s : 0.775962 s : 0.775962
|
|
pz : 0.062647 p : 0.229722
|
|
px : 0.071481
|
|
py : 0.095594
|
|
dz2 : 0.005704 d : 0.062666
|
|
dxz : 0.006131
|
|
dyz : 0.012634
|
|
dx2y2 : 0.020884
|
|
dxy : 0.017313
|
|
f0 : 0.000186 f : 0.001685
|
|
f+1 : 0.000090
|
|
f-1 : 0.000155
|
|
f+2 : 0.000056
|
|
f-2 : 0.000287
|
|
f+3 : 0.000368
|
|
f-3 : 0.000543
|
|
|
|
13 H s : 0.764081 s : 0.764081
|
|
pz : 0.057747 p : 0.233632
|
|
px : 0.071729
|
|
py : 0.104155
|
|
dz2 : 0.005782 d : 0.062902
|
|
dxz : 0.004174
|
|
dyz : 0.014141
|
|
dx2y2 : 0.020520
|
|
dxy : 0.018286
|
|
f0 : 0.000179 f : 0.001687
|
|
f+1 : 0.000071
|
|
f-1 : 0.000179
|
|
f+2 : 0.000119
|
|
f-2 : 0.000217
|
|
f+3 : 0.000368
|
|
f-3 : 0.000554
|
|
|
|
|
|
|
|
*****************************
|
|
* MAYER POPULATION ANALYSIS *
|
|
*****************************
|
|
|
|
NA - Mulliken gross atomic population
|
|
ZA - Total nuclear charge
|
|
QA - Mulliken gross atomic charge
|
|
VA - Mayer's total valence
|
|
BVA - Mayer's bonded valence
|
|
FA - Mayer's free valence
|
|
|
|
ATOM NA ZA QA VA BVA FA
|
|
0 O 8.3784 8.0000 -0.3784 2.1204 2.1204 0.0000
|
|
1 C 5.7390 6.0000 0.2610 3.9792 3.9792 0.0000
|
|
2 C 6.0443 6.0000 -0.0443 3.6461 3.6461 0.0000
|
|
3 C 6.0786 6.0000 -0.0786 3.8862 3.8862 0.0000
|
|
4 C 6.1409 6.0000 -0.1409 3.9377 3.9377 0.0000
|
|
5 C 6.0884 6.0000 -0.0884 3.8689 3.8689 -0.0000
|
|
6 C 6.1266 6.0000 -0.1266 3.9098 3.9098 -0.0000
|
|
7 C 6.0632 6.0000 -0.0632 3.8114 3.8114 -0.0000
|
|
8 H 0.9553 1.0000 0.0447 1.0040 1.0040 0.0000
|
|
9 H 0.8889 1.0000 0.1111 1.0197 1.0197 0.0000
|
|
10 H 0.8850 1.0000 0.1150 1.0161 1.0161 0.0000
|
|
11 H 0.8764 1.0000 0.1236 1.0129 1.0129 -0.0000
|
|
12 H 0.8871 1.0000 0.1129 1.0231 1.0231 -0.0000
|
|
13 H 0.8479 1.0000 0.1521 1.0004 1.0004 -0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-O , 1-C ) : 1.9831 B( 1-C , 2-C ) : 0.9817 B( 1-C , 8-H ) : 0.9818
|
|
B( 2-C , 3-C ) : 1.2933 B( 2-C , 7-C ) : 1.2741 B( 3-C , 4-C ) : 1.4046
|
|
B( 3-C , 9-H ) : 1.0150 B( 4-C , 5-C ) : 1.3701 B( 4-C , 10-H ) : 1.0135
|
|
B( 5-C , 6-C ) : 1.3439 B( 5-C , 11-H ) : 1.0129 B( 6-C , 7-C ) : 1.4106
|
|
B( 6-C , 12-H ) : 1.0162 B( 7-C , 13-H ) : 1.0059
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 41 sec
|
|
|
|
Total time .... 41.381 sec
|
|
Sum of individual times .... 39.686 sec ( 95.9%)
|
|
|
|
SCF preparation .... 0.568 sec ( 1.4%)
|
|
Fock matrix formation .... 35.053 sec ( 84.7%)
|
|
Startup .... 0.058 sec ( 0.2% of F)
|
|
Split-RI-J .... 21.584 sec ( 61.6% of F)
|
|
XC integration .... 14.791 sec ( 42.2% of F)
|
|
XC Preparation .... 0.000 sec ( 0.0% of XC)
|
|
Basis function eval. .... 1.080 sec ( 7.3% of XC)
|
|
Density eval. .... 4.219 sec ( 28.5% of XC)
|
|
XC-Functional eval. .... 0.117 sec ( 0.8% of XC)
|
|
XC-Potential eval. .... 7.473 sec ( 50.5% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.313 sec ( 0.8%)
|
|
Total Energy calculation .... 0.126 sec ( 0.3%)
|
|
Population analysis .... 0.159 sec ( 0.4%)
|
|
Orbital Transformation .... 0.433 sec ( 1.0%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 1.661 sec ( 4.0%)
|
|
SOSCF solution .... 1.372 sec ( 3.3%)
|
|
Finished LeanSCF after 41.4 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 73.1 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY INTEGRAL CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 14
|
|
Number of basis functions ... 774
|
|
Max core memory ... 4096 MB
|
|
|
|
Dipole integrals ... YES
|
|
Quadrupole integrals ... NO
|
|
Linear momentum integrals ... NO
|
|
Angular momentum integrals ... NO
|
|
Higher moments length integrals ... NO
|
|
Higher moments velocity integrals ... NO
|
|
Kinetic energy integrals ... NO
|
|
GIAO right hand sides ... YES
|
|
GIAO dipole derivative integrals ... NO
|
|
SOC integrals ... NO
|
|
EPR diamagnetic integrals (GIAO) ... NO
|
|
EPR gauge integrals ... NO
|
|
Field gradient integrals ... NO ( 0 nuclei)
|
|
Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei)
|
|
Contact density integrals ... NO ( 0 nuclei)
|
|
Nucleus-orbit integrals ... NO ( 0 nuclei)
|
|
Geometric perturbations ... NO ( 14 nuclei)
|
|
|
|
Tau option for meta-GGA DFT with GIAOs ... Dobson
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... ( 0.6301, 0.3234, -0.1081)
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
|
|
|
|
Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec)
|
|
|
|
Calculating integrals ... GIAO Right Hand Sides
|
|
-> RI used in SCF. Same chosen for GIAO calculation.
|
|
One-electron GIAO integrals (SHARK) ... done ( 0.1 sec)
|
|
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 12.2 sec)
|
|
DFT XC-terms ... done ( 22.6 sec)
|
|
Extracting occupied and virtual blocks ...
|
|
Operator 0 NO= 28 NV= 746
|
|
Transforming and RHS contribution ... done
|
|
Adding eps_i * S(B)_ai terms ... done
|
|
Projecting overlap derivatives ... done ( 0.1 sec)
|
|
Recalculating density on grid ... done ( 0.5 sec)
|
|
Calculating the xc-kernel ... done ( 0.0 sec)
|
|
Building VXC[dS/dB_ij] ... done ( 3.7 sec)
|
|
Transforming to MO basis ... done
|
|
Summing VXC[dS/dB_ij] into RHS contribs.... done
|
|
GIAO Right hand sides done ( 39.7 sec)
|
|
|
|
|
|
Property integrals calculated in 39.8 sec
|
|
|
|
Maximum memory used throughout the entire PROPINT-calculation: 151.1 MB
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -345.781960291942
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF RESPONSE CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 14
|
|
Number of basis functions ... 774
|
|
Max core memory ... 4096 MB
|
|
|
|
Electric field perturbation ... NO
|
|
Quadrupolar field perturbation ... NO
|
|
Magnetic field perturbation (no GIAO) ... NO
|
|
Magnetic field perturbation (with GIAO) ... YES
|
|
Linear momentum (velocity) perturbation ... NO
|
|
Spin-orbit coupling perturbation ... NO
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... 0.630086 0.323446 -0.108109
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... 0.000000 0.000000 0.000000
|
|
Nuclear geometric perturbations ... NO ( 42 perturbations)
|
|
Nucleus-orbit perturbations ... NO ( 0 perturbations)
|
|
Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations)
|
|
|
|
Total number of real perturbations ... 0
|
|
Total number of imaginary perturbations ... 3
|
|
Total number of triplet perturbations ... 0
|
|
Total number of SOC perturbations ... 0
|
|
|
|
Using XC Grid ... (orca_nmr.grid_cpscf.tmp)
|
|
Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done
|
|
Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done
|
|
|
|
***************************
|
|
* IMAGINARY PERTURBATIONS *
|
|
***************************
|
|
|
|
|
|
|
|
-------------------
|
|
SHARK CP-SCF DRIVER
|
|
-------------------
|
|
|
|
Dimension of the orbital basis ... 774
|
|
Dimension of the CPSCF-problem ... 20888
|
|
Number of operators ... 1
|
|
Max. number of iterations ... 128
|
|
Convergence Tolerance ... 1.0e-04
|
|
Number of perturbations ... 3
|
|
Perturbation type ... IMAGINARY
|
|
|
|
----------------------------
|
|
POPLE LINEAR EQUATION SOLVER
|
|
----------------------------
|
|
|
|
ITERATION 0: ||err||_max = 1.0131e-01 ( 0.7 sec 0/ 3 done)
|
|
ITERATION 1: ||err||_max = 1.4694e-03 ( 1.2 sec 0/ 3 done)
|
|
ITERATION 2: ||err||_max = 1.8538e-05 ( 1.3 sec 3/ 3 done)
|
|
|
|
CP-SCF equations solved in 3.2 sec
|
|
Response densities calculated in 0.1 sec
|
|
|
|
Maximum memory used throughout the entire SCFRESP-calculation: 91.4 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 14
|
|
Number of basis functions ... 774
|
|
Max core memory ... 4096 MB
|
|
|
|
Electric properties:
|
|
Dipole moment ... YES
|
|
Quadrupole moment ... NO
|
|
Static polarizability (Dipole/Dipole) ... NO
|
|
Static polarizability (Dipole/Quad.) ... NO
|
|
Static polarizability (Quad./Quad.) ... NO
|
|
Static polarizability (Velocity) ... NO
|
|
Static hyperpolarizability ... NO
|
|
|
|
Atomic electric properties:
|
|
Dipole moment ... NO
|
|
Quadrupole moment ... NO
|
|
Static polarizability ... NO
|
|
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... 0.630086 0.323446 -0.108109
|
|
|
|
General magnetic properties:
|
|
Magnetizability ... NO
|
|
|
|
EPR properties:
|
|
g-Tensor (aka g-matrix) ... NO
|
|
Zero-Field splitting spin-orbit ... NO
|
|
Zero-field splitting spin-spin ... NO
|
|
Hyperfine couplings ... NO ( 0 nuclei)
|
|
Quadrupole couplings ... NO ( 0 nuclei)
|
|
Contact density ... NO ( 0 nuclei)
|
|
|
|
NMR properties:
|
|
Chemical shifts ... YES ( 14 nuclei)
|
|
Spin-rotation constants ... NO ( 0 nuclei)
|
|
Spin-spin couplings ... NO ( 0 nuclei, 0 pairs)
|
|
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... 0.000000 0.000000 0.000000
|
|
|
|
Properties with geometric perturbations:
|
|
SCF Hessian ... NO
|
|
IR spectrum ... NO
|
|
VCD spectrum ... NO
|
|
X-ray spectroscopy properties:
|
|
SCF XES/XAS/RIXS spectra ... NO
|
|
|
|
SCF SOC stabilization energy ... NO
|
|
Diagonal Born-Oppenheimer correction ... NO
|
|
|
|
-------------
|
|
DIPOLE MOMENT
|
|
-------------
|
|
|
|
Method : SCF
|
|
Type of density : Electron Density
|
|
Multiplicity : 1
|
|
Irrep : 0
|
|
Energy : -345.7819602919417434 Eh
|
|
Basis : AO
|
|
X Y Z
|
|
Electronic contribution: 2.748807879 1.327189159 -0.470676939
|
|
Nuclear contribution : -3.858951481 -2.075203535 0.663069835
|
|
-----------------------------------------
|
|
Total Dipole Moment : -1.110143602 -0.748014375 0.192392896
|
|
-----------------------------------------
|
|
Magnitude (a.u.) : 1.352390236
|
|
Magnitude (Debye) : 3.437502797
|
|
|
|
|
|
|
|
--------------------
|
|
Rotational spectrum
|
|
--------------------
|
|
|
|
Rotational constants in cm-1: 0.172144 0.051553 0.039672
|
|
Rotational constants in MHz : 5160.752785 1545.532266 1189.348489
|
|
|
|
Dipole components along the rotational axes:
|
|
x,y,z [a.u.] : -1.281361 0.432519 0.000225
|
|
x,y,z [Debye]: -3.256962 1.099375 0.000573
|
|
|
|
|
|
|
|
Dipole moment calculation done in 0.0 sec
|
|
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 1.2 sec)
|
|
-------------------
|
|
CHEMICAL SHIELDINGS (ppm)
|
|
-------------------
|
|
|
|
Method : SCF
|
|
Type of density : Electron Density
|
|
Type of derivative : Magnetic Field (with GIAOs) (Direction=X)
|
|
Multiplicity : 1
|
|
Irrep : 0
|
|
Basis : AO
|
|
--------------
|
|
Nucleus 0O :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
406.094 8.739 -3.813
|
|
13.356 414.403 -2.538
|
|
-3.871 -1.779 384.375
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-932.667 -270.528 154.990
|
|
-202.251 -1134.287 45.189
|
|
154.484 56.775 -43.791
|
|
|
|
Total shielding tensor (ppm):
|
|
-526.573 -261.790 151.177
|
|
-188.895 -719.883 42.651
|
|
150.614 54.996 340.585
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 383.713 398.732 422.427 iso= 401.624
|
|
sPSO -17.513 -790.042 -1303.189 iso= -703.581
|
|
--------------- --------------- ---------------
|
|
Total 366.200 -391.310 -880.762 iso= -301.957
|
|
|
|
Orientation:
|
|
X 0.1633424 0.8253174 0.5405279
|
|
Y 0.0104731 -0.5493061 0.8355556
|
|
Z 0.9865138 -0.1308207 -0.0983686
|
|
|
|
--------------
|
|
Nucleus 1C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
258.890 8.191 -7.596
|
|
7.563 255.394 -1.689
|
|
-7.588 -1.795 214.994
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-321.812 29.790 29.265
|
|
35.690 -304.804 -4.258
|
|
29.261 -3.238 -148.755
|
|
|
|
Total shielding tensor (ppm):
|
|
-62.923 37.981 21.669
|
|
43.253 -49.410 -5.948
|
|
21.674 -5.033 66.239
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 264.993 213.714 250.571 iso= 243.093
|
|
sPSO -281.134 -143.924 -350.313 iso= -258.457
|
|
--------------- --------------- ---------------
|
|
Total -16.141 69.790 -99.742 iso= -15.364
|
|
|
|
Orientation:
|
|
X 0.6031764 -0.1643506 -0.7804916
|
|
Y 0.7900490 -0.0112890 0.6129397
|
|
Z -0.1095480 -0.9863374 0.1230358
|
|
|
|
--------------
|
|
Nucleus 2C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
263.106 1.404 -4.214
|
|
1.435 261.528 -0.474
|
|
-4.234 -0.464 238.559
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-305.397 -9.742 37.861
|
|
-8.750 -258.469 3.259
|
|
37.886 3.381 -84.541
|
|
|
|
Total shielding tensor (ppm):
|
|
-42.291 -8.339 33.647
|
|
-7.315 3.059 2.785
|
|
33.652 2.917 154.018
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 261.109 264.233 237.850 iso= 254.398
|
|
sPSO -256.788 -313.409 -78.209 iso= -216.135
|
|
--------------- --------------- ---------------
|
|
Total 4.321 -49.176 159.641 iso= 38.262
|
|
|
|
Orientation:
|
|
X 0.1655596 0.9724589 0.1640541
|
|
Y -0.9860376 0.1662429 0.0096530
|
|
Z -0.0178856 -0.1633616 0.9864041
|
|
|
|
--------------
|
|
Nucleus 3C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
266.116 5.289 -4.650
|
|
2.336 260.184 -0.605
|
|
-4.636 -1.089 239.268
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-271.551 39.210 32.766
|
|
23.648 -294.072 -1.726
|
|
32.936 -4.304 -77.585
|
|
|
|
Total shielding tensor (ppm):
|
|
-5.435 44.500 28.116
|
|
25.985 -33.889 -2.331
|
|
28.300 -5.393 161.683
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 268.685 258.397 238.486 iso= 255.189
|
|
sPSO -256.317 -314.740 -72.151 iso= -214.403
|
|
--------------- --------------- ---------------
|
|
Total 12.368 -56.343 166.334 iso= 40.786
|
|
|
|
Orientation:
|
|
X 0.8995345 0.4048999 0.1639932
|
|
Y 0.4089339 -0.9125102 0.0099094
|
|
Z -0.1536578 -0.0581485 0.9864117
|
|
|
|
--------------
|
|
Nucleus 4C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
266.449 -3.433 -4.797
|
|
-4.895 263.166 0.558
|
|
-4.795 0.308 238.195
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-245.927 -31.943 29.526
|
|
-33.240 -307.555 7.901
|
|
29.560 7.695 -75.231
|
|
|
|
Total shielding tensor (ppm):
|
|
20.522 -35.376 24.729
|
|
-38.135 -44.389 8.458
|
|
24.765 8.003 162.964
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 269.816 260.593 237.401 iso= 255.937
|
|
sPSO -235.740 -322.732 -70.239 iso= -209.571
|
|
--------------- --------------- ---------------
|
|
Total 34.075 -62.139 167.161 iso= 46.366
|
|
|
|
Orientation:
|
|
X 0.8686617 -0.4674665 0.1640180
|
|
Y -0.4753106 -0.8797623 0.0099054
|
|
Z -0.1396664 0.0865639 0.9864076
|
|
|
|
--------------
|
|
Nucleus 5C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
258.982 -0.427 -3.750
|
|
-0.661 269.638 -0.220
|
|
-3.713 -0.243 237.029
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-322.340 -6.019 41.801
|
|
-7.744 -243.271 2.997
|
|
41.804 2.682 -78.282
|
|
|
|
Total shielding tensor (ppm):
|
|
-63.359 -6.446 38.051
|
|
-8.405 26.367 2.776
|
|
38.092 2.439 158.746
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 269.665 259.574 236.409 iso= 255.216
|
|
sPSO -242.741 -329.848 -71.305 iso= -214.631
|
|
--------------- --------------- ---------------
|
|
Total 26.924 -70.274 165.104 iso= 40.585
|
|
|
|
Orientation:
|
|
X 0.0578885 0.9847327 0.1641657
|
|
Y -0.9983230 0.0570651 0.0097310
|
|
Z 0.0002143 -0.1644537 0.9863848
|
|
|
|
--------------
|
|
Nucleus 6C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
265.284 4.521 -4.522
|
|
4.842 264.181 -1.060
|
|
-4.547 -0.969 239.141
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-256.841 36.981 30.575
|
|
39.486 -297.367 -4.314
|
|
30.568 -3.929 -75.839
|
|
|
|
Total shielding tensor (ppm):
|
|
8.443 41.502 26.053
|
|
44.328 -33.186 -5.374
|
|
26.021 -4.898 163.302
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 269.957 260.274 238.375 iso= 256.202
|
|
sPSO -237.644 -321.609 -70.794 iso= -210.016
|
|
--------------- --------------- ---------------
|
|
Total 32.313 -61.335 167.581 iso= 46.186
|
|
|
|
Orientation:
|
|
X 0.7959438 0.5827269 0.1640208
|
|
Y 0.5893751 -0.8077994 0.0098579
|
|
Z -0.1382404 -0.0888234 0.9864076
|
|
|
|
--------------
|
|
Nucleus 7C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
269.061 -4.782 -4.668
|
|
-0.839 257.669 -0.026
|
|
-4.717 0.614 241.490
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-252.913 -24.577 31.827
|
|
-18.389 -306.132 5.484
|
|
31.768 6.527 -68.334
|
|
|
|
Total shielding tensor (ppm):
|
|
16.148 -29.358 27.158
|
|
-19.228 -48.463 5.457
|
|
27.051 7.141 173.156
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 270.459 257.049 240.711 iso= 256.073
|
|
sPSO -251.250 -313.143 -62.986 iso= -209.126
|
|
--------------- --------------- ---------------
|
|
Total 19.209 -56.093 177.725 iso= 46.947
|
|
|
|
Orientation:
|
|
X 0.9648770 -0.2052458 0.1639711
|
|
Y -0.2096534 -0.9777261 0.0098528
|
|
Z -0.1582965 0.0438839 0.9864159
|
|
|
|
--------------
|
|
Nucleus 8H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
30.381 -5.770 -2.740
|
|
-5.999 35.226 0.772
|
|
-2.739 0.736 13.992
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-7.569 7.539 2.003
|
|
4.550 -13.790 -0.560
|
|
2.043 -1.055 4.628
|
|
|
|
Total shielding tensor (ppm):
|
|
22.812 1.769 -0.736
|
|
-1.449 21.436 0.212
|
|
-0.696 -0.320 18.620
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 13.544 36.847 29.208 iso= 26.533
|
|
sPSO 4.957 -15.426 -6.261 iso= -5.577
|
|
--------------- --------------- ---------------
|
|
Total 18.501 21.420 22.947 iso= 20.956
|
|
|
|
Orientation:
|
|
X 0.1636282 -0.1455160 -0.9757310
|
|
Y 0.0093311 0.9892455 -0.1459667
|
|
Z 0.9864780 0.0147796 0.1632263
|
|
|
|
--------------
|
|
Nucleus 9H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
32.305 -5.895 -1.119
|
|
-7.137 37.670 1.063
|
|
-1.113 0.860 25.400
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-6.917 8.029 0.391
|
|
8.359 -13.933 -1.293
|
|
0.391 -1.243 -4.138
|
|
|
|
Total shielding tensor (ppm):
|
|
25.388 2.135 -0.728
|
|
1.223 23.738 -0.229
|
|
-0.722 -0.383 21.262
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 25.223 42.129 28.023 iso= 31.792
|
|
sPSO -4.085 -19.427 -1.476 iso= -8.329
|
|
--------------- --------------- ---------------
|
|
Total 21.138 22.702 26.547 iso= 23.463
|
|
|
|
Orientation:
|
|
X 0.1642323 0.5213135 0.8374127
|
|
Y 0.0100753 -0.8497821 0.5270379
|
|
Z 0.9863702 -0.0781195 -0.1448140
|
|
|
|
--------------
|
|
Nucleus 10H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
29.683 6.404 -1.616
|
|
6.320 40.204 -1.249
|
|
-1.620 -1.260 20.630
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-3.546 -7.694 0.694
|
|
-7.827 -16.184 1.463
|
|
0.702 1.441 0.045
|
|
|
|
Total shielding tensor (ppm):
|
|
26.137 -1.290 -0.922
|
|
-1.507 24.020 0.214
|
|
-0.918 0.181 20.675
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 20.348 43.345 26.824 iso= 30.172
|
|
sPSO 0.176 -20.002 0.141 iso= -6.562
|
|
--------------- --------------- ---------------
|
|
Total 20.524 23.343 26.964 iso= 23.610
|
|
|
|
Orientation:
|
|
X 0.1641357 -0.4231083 0.8910886
|
|
Y 0.0100365 -0.9025768 -0.4304119
|
|
Z 0.9863867 0.0795894 -0.1438986
|
|
|
|
--------------
|
|
Nucleus 11H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
42.366 1.162 -3.972
|
|
1.277 26.637 -0.292
|
|
-3.969 -0.271 19.215
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-19.404 -1.445 3.574
|
|
-1.698 0.446 0.298
|
|
3.577 0.254 1.423
|
|
|
|
Total shielding tensor (ppm):
|
|
22.962 -0.283 -0.399
|
|
-0.421 27.083 0.006
|
|
-0.392 -0.017 20.638
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 18.552 43.121 26.545 iso= 29.406
|
|
sPSO 2.020 -20.123 0.568 iso= -5.845
|
|
--------------- --------------- ---------------
|
|
Total 20.572 22.998 27.113 iso= 23.561
|
|
|
|
Orientation:
|
|
X 0.1647310 0.9825641 -0.0862064
|
|
Y 0.0097795 0.0857690 0.9962670
|
|
Z 0.9862901 -0.1649591 0.0045199
|
|
|
|
--------------
|
|
Nucleus 12H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
31.928 -7.663 -1.732
|
|
-7.598 37.837 1.098
|
|
-1.737 1.117 21.341
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-6.130 9.161 0.818
|
|
9.321 -13.247 -1.426
|
|
0.823 -1.407 -0.788
|
|
|
|
Total shielding tensor (ppm):
|
|
25.799 1.498 -0.913
|
|
1.723 24.590 -0.328
|
|
-0.914 -0.290 20.552
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 21.063 43.220 26.824 iso= 30.369
|
|
sPSO -0.665 -19.723 0.224 iso= -6.722
|
|
--------------- --------------- ---------------
|
|
Total 20.398 23.497 27.047 iso= 23.647
|
|
|
|
Orientation:
|
|
X 0.1639877 0.5470845 0.8208572
|
|
Y 0.0096895 -0.8329754 0.5532252
|
|
Z 0.9864148 -0.0827685 -0.1418987
|
|
|
|
--------------
|
|
Nucleus 13H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
31.258 4.317 -0.557
|
|
5.654 37.623 -1.031
|
|
-0.565 -0.813 28.273
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-5.030 -5.467 -0.561
|
|
-6.694 -14.809 1.168
|
|
-0.555 0.971 -8.643
|
|
|
|
Total shielding tensor (ppm):
|
|
26.228 -1.149 -1.118
|
|
-1.040 22.814 0.138
|
|
-1.120 0.159 19.629
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 28.171 39.819 29.164 iso= 32.385
|
|
sPSO -8.726 -17.317 -2.440 iso= -9.494
|
|
--------------- --------------- ---------------
|
|
Total 19.444 22.502 26.724 iso= 22.890
|
|
|
|
Orientation:
|
|
X 0.1642862 -0.2675449 0.9494366
|
|
Y 0.0100510 -0.9620105 -0.2728273
|
|
Z 0.9863615 0.0543646 -0.1553559
|
|
|
|
|
|
|
|
--------------------------------
|
|
CHEMICAL SHIELDING SUMMARY (ppm)
|
|
--------------------------------
|
|
|
|
|
|
Nucleus Element Isotropic Anisotropy
|
|
------- ------- ------------ ------------
|
|
0 O -301.957 -868.208
|
|
1 C -15.364 -126.567
|
|
2 C 38.262 182.068
|
|
3 C 40.786 188.322
|
|
4 C 46.366 181.193
|
|
5 C 40.585 186.779
|
|
6 C 46.186 182.092
|
|
7 C 46.947 196.167
|
|
8 H 20.956 2.986
|
|
9 H 23.463 4.627
|
|
10 H 23.610 5.031
|
|
11 H 23.561 5.328
|
|
12 H 23.647 5.100
|
|
13 H 22.890 5.751
|
|
|
|
|
|
NMR shielding tensor and spin rotation calculation done in 1.3 sec
|
|
|
|
Maximum memory used throughout the entire PROP-calculation: 69.2 MB
|
|
|
|
--------------------------------
|
|
SUGGESTED CITATIONS FOR THIS RUN
|
|
--------------------------------
|
|
|
|
Below you find a list of papers that are relevant to this ORCA run
|
|
We neither can nor want to force you to cite these papers, but we appreciate if you do
|
|
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
|
|
The only thing we kindly ask in return is that you cite our papers,
|
|
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
|
|
|
|
Please note that relegating all ORCA citations to the supporting information does *not* help us.
|
|
SI sections are not indexed - citations you put there will not count into any citation statistics
|
|
But we need these citations in order to attract the funding resources that allow us to do what we are doing
|
|
|
|
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
|
|
|
|
In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format
|
|
You can import this file easily into all common literature databanks and citation aid programs
|
|
|
|
|
|
List of essential papers. We consider these as the minimum necessary citations
|
|
|
|
1. Neese, F.
|
|
Software update: the ORCA program system, version 6.0
|
|
WIRES Comput. Molec. Sci. 2025 15(1), e70019
|
|
doi.org/10.1002/wcms.7019
|
|
|
|
List of papers to cite with high priority. The work reported in these papers was absolutely
|
|
necessary for this run to complete.
|
|
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
|
|
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
|
|
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
|
|
|
|
1. Neese, F.
|
|
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
|
|
J. Comp. Chem. 2003 24(14), 1740-1747
|
|
doi.org/10.1002/jcc.10318
|
|
2. Stoychev, G.L.; Auer, A.A.; Neese, F.
|
|
Automatic Generation of Auxiliary Basis Sets
|
|
J. Theo. Comp. Chem. 2017 13 , 554-562
|
|
doi.org/10.1021/acs.jctc.6b01041
|
|
3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
|
|
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
|
|
J. Chem. Theory Comput. 2018 14(2), 619-637
|
|
doi.org/10.1021/acs.jctc.7b01006
|
|
4. Neese, F.
|
|
The SHARK Integral Generation and Digestion System
|
|
J. Comp. Chem. 2022 44(3), 381
|
|
doi.org/10.1002/jcc.26942
|
|
|
|
List of suggested additional citations. These are papers that are important in the 'surrounding' of
|
|
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
|
|
|
|
1. Neese, F.
|
|
The ORCA program system
|
|
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
|
|
doi.org/10.1002/wcms.81
|
|
2. Neese, F.
|
|
Software update: the ORCA program system, version 4.0
|
|
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
|
|
doi.org/10.1002/wcms.1327
|
|
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
|
|
The ORCA quantum chemistry program package
|
|
J. Chem. Phys. 2020 152(22), 224108
|
|
doi.org/10.1063/5.0004608
|
|
4. Neese, F.
|
|
Software update: The ORCA program system—Version 5.0
|
|
WIRES Comput. Molec. Sci. 2022 12(1), e1606
|
|
doi.org/10.1002/wcms.1606
|
|
|
|
List of optional additional citations
|
|
|
|
1. Neese, F.
|
|
Approximate second-order SCF convergence for spin unrestricted wavefunctions
|
|
Chem. Phys. Lett. 2000 325(1-3), 93-98
|
|
doi.org/10.1016/s0009-2614(00)00662-x
|
|
|
|
Timings for individual modules:
|
|
|
|
Sum of individual times ... 93.141 sec (= 1.552 min)
|
|
Startup calculation ... 3.045 sec (= 0.051 min) 3.3 %
|
|
SCF iterations ... 43.269 sec (= 0.721 min) 46.5 %
|
|
Property integrals ... 40.536 sec (= 0.676 min) 43.5 %
|
|
SCF Response ... 4.233 sec (= 0.071 min) 4.5 %
|
|
Property calculations ... 2.057 sec (= 0.034 min) 2.2 %
|
|
****ORCA TERMINATED NORMALLY****
|
|
TOTAL RUN TIME: 0 days 0 hours 1 minutes 33 seconds 862 msec
|