Cеми-эмпирические вычисления: MOPAC
In [3]:
import pybel
import os
In [75]:
def mopac(mol, mol_name, method):
os.system("export MOPAC_LICENSE='/home/preps/golovin/progs/mopac/'")
mop = mol.write(format='mopin', filename='%s.mop' % mol_name, opt={'k':'%s CHARGE=%s XYZ' % (method, mol.charge)},
overwrite=True)
os.system("echo | /home/preps/golovin/progs/mopac/MOPAC2016.exe %s.mop" % mol_name)
opt=pybel.readfile('mopout','%s.out' % mol_name)
for i in opt:
i.write(format='pdb',filename='%s.pdb' % mol_name, overwrite=True)
Сравним структуры порфирина полученные pybel и двумя способами (PM6 и AM1) в Mopac
In [44]:
mol=pybel.readstring('smi','C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2')
mol.addh()
mol.make3D(steps=800)
mol.write(format='pdb',filename='porf.pdb', overwrite=True)
mol
Out[44]:
In [ ]:
mopac(mol, "porf_pm6", "PM6")
In [ ]:
mopac(mol, "porf_am1", "AM1")
 |
 |
 |
| Рис. 1а. Структура порфирина, полученная с помощью pybel. Молекула неплоская, ароматичность не везде. | Рис. 1b. Структура порфирина, полученная с помощью MOPAC методом PM6. Молекула плоская, с ароматичностью все в порядке. | Рис. 1с. Структура порфирина, полученная с помощью MOPAC методом АМ1. Результат хуже, чем в случае с РМ6: плоскость нарушена. |
Лучший результат показал MOPAC (метод РМ6). Важно, что на результат влияет количество шагов в mol.make3D(). Совсем без них при оптимизации с помощью МОРАС кольцо разрывалось.
Рассчитаем возбужденные состояния порфирина
In [51]:
%%bash
cp porf_pm6.mop opt_spectr.mop
echo '' >> opt_spectr.mop
echo 'cis c.i.=4 meci oldgeo' >> opt_spectr.mop
echo 'some description' >> opt_spectr.mop
In [52]:
%%bash
export MOPAC_LICENSE='/home/preps/golovin/progs/mopac/'
echo | /home/preps/golovin/progs/mopac/MOPAC2016.exe opt_spectr.mop
Your MOPAC executable, Version: 17.048L, has expired.
Please go to web-site: http://openmopac.net/Download_MOPAC_Executable_Step2.html to get a new version of MOPAC.
Do NOT request a new license key. Academic license keys do not include time limits - the limit is in the program.
Press (enter) to continue.
MOPAC Job: "opt_spectr.mop" ended normally on May 6, 2018, at 19:38.
In [63]:
opt = open("opt_spectr.out")
opt_all = opt.read().split("\n")
opt_energies = []
for line in range(1616, 1625):
line = opt_all[line].split()
opt_energies.append(line[2])
opt_energies = opt_energies[1:] # так как первое значение равно нулю, а ниже нам надо делить на него
Мы получили значения энергии электронных переходов в эВ. Так как hc = 1239,84197 эВ·нм, то можно рассчитать длины волн, при которых происходят эти переходы.
In [56]:
import pandas as pd
In [68]:
opt_table = pd.DataFrame(data={'energy':opt_energies,
'wavelength':[1239.84197/float(energy) for energy in opt_energies]},
index = range(2, 10))
opt_table
Out[68]:
| energy | wavelength | |
|---|---|---|
| 2 | 1.769187 | 700.797581 |
| 3 | 2.172497 | 570.699048 |
| 4 | 2.327315 | 532.734920 |
| 5 | 2.695992 | 459.883401 |
| 6 | 3.093994 | 400.725396 |
| 7 | 3.146519 | 394.036067 |
| 8 | 3.756804 | 330.025727 |
| 9 | 3.765291 | 329.281846 |
Моделирование перехода из тиминового димера в тимины при возбуждении системы
In [69]:
%%bash
wget http://kodomo.fbb.msu.ru/FBB/year_08/term6/td.pdb
--2018-05-06 21:17:57-- http://kodomo.fbb.msu.ru/FBB/year_08/term6/td.pdb
Resolving kodomo.fbb.msu.ru... 192.168.180.1
Connecting to kodomo.fbb.msu.ru|192.168.180.1|:80... connected.
HTTP request sent, awaiting response... 200 OK
Length: 2010 (2.0K) [chemical/x-pdb]
Saving to: `td.pdb'
0K . 100% 202M=0s
2018-05-06 21:17:57 (202 MB/s) - `td.pdb' saved [2010/2010]
Здесь нам нужно влиять на заряд системы, перепишем функцию
In [2]:
def mopac(mol, mol_name, method, charge):
os.system("export MOPAC_LICENSE='/home/preps/golovin/progs/mopac/'")
mop = mol.write(format='mopin', filename='%s.mop' % mol_name, opt={'k':'%s CHARGE=%s XYZ' % (method, charge)},
overwrite=True)
os.system("echo | /home/preps/golovin/progs/mopac/MOPAC2016.exe %s.mop" % mol_name)
opt=pybel.readfile('mopout','%s.out' % mol_name)
for i in opt:
i.write(format='pdb',filename='%s.pdb' % mol_name, overwrite=True)
In [78]:
td_init = pybel.readfile("pdb", "td.pdb").next()
mopac(td_init, "td_0", "PM6", "0")
In [79]:
td_0 = pybel.readfile("pdb", "td_0.pdb").next()
mopac(td_0, "td_2", "PM6", "+2")
In [80]:
td_2 = pybel.readfile("pdb", "td_2.pdb").next()
mopac(td_2, "td_back0", "PM6", "0")
 |
 |
 |
| Рис. 3а. Результат оптимизации геометрии тиминового димера при заряде системы 0. Димер остался димером. | Рис. 3b. Оптимизация результата с Рис. 3а при заряде системы +2. Одна связь разорвалась. | Рис. 3с. Оптимизация результата с Рис. 3b при заряде системы 0. Молекула не вернулась в исходное димерное состояние, а развалилась на тимины. |
In [81]:
%%bash
grep "TOTAL ENERGY" td_*.out
td_0.out: TOTAL ENERGY = -3273.57701 EV td_2.out: TOTAL ENERGY = -3253.90535 EV td_back0.out: TOTAL ENERGY = -3273.68570 EV
Вероятно, система в итоге развалилась на тимины, так как это состояние немного более выгодное (там энергия минимальна), чем димерное.
Ab initio вычисления: ORCA
Ищем оптимальные геометрии для нафталена и азулена.
In [4]:
nap=pybel.readstring('smi','c1ccc2ccccc2c1')
nap.addh()
nap.make3D(steps=20)
nap.write(format='pdb',filename='nap.pdb', overwrite=True)
nap
Out[4]:
In [5]:
azu=pybel.readstring('smi','C1=CC=C2C=CC=C2C=C1')
azu.addh()
azu.make3D(steps=20)
azu.write(format='pdb',filename='azu.pdb', overwrite=True)
azu
Out[5]:
In [6]:
mopac(nap, "nap_opt", "PM6", nap.charge)
mopac(azu, "azu_opt", "PM6", azu.charge)
Рассчитаем теплоты образования этих молекул разными подходами квантовой механики: методом Хартри-Фока (HF) и используя теорию функционала плотности (DFT).
In [90]:
def files_for_orca(filename):
mopac_res = pybel.readfile('pdb', '%s.pdb' % filename).next()
headers = ["!HF RHF 6-31G", "!DFT RHF 6-31G"]
for i in headers:
method = i.split(' ')[0][1:]
mopac_res.write(format='orcainp', opt={'k':i}, filename='%s_%s.oinp' % (filename, method), overwrite=True)
with open('%s_%s.oinp' % (filename, method), 'r') as f:
lines = f.readlines()
with open('%s_%s.oinp' % (filename, method), 'w') as newfile:
for line in lines:
if ('! insert inline commands here' in line):
line = i + '\n'
newfile.write(line)
In [115]:
files_for_orca("nap_opt")
files_for_orca("azu_opt")
In [116]:
%%bash
/srv/databases/orca/orca nap_opt_HF.oinp | tee nap_HF_orca.log
/srv/databases/orca/orca nap_opt_DFT.oinp | tee nap_DFT_orca.log
/srv/databases/orca/orca azu_opt_HF.oinp | tee azu_HF_orca.log
/srv/databases/orca/orca azu_opt_DFT.oinp | tee azu_DFT_orca.log
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = nap_opt_HF.oinp
| 1> # ORCA input file
| 2> # nap_opt.pdb
| 3> !HF RHF 6-31G
| 4> * xyz 0 1
| 5> C -0.01300 -0.02500 0.09700
| 6> C 1.41200 -0.02800 0.06100
| 7> C 2.10600 1.15000 -0.05300
| 8> C 1.40900 2.39700 -0.13900
| 9> C 2.10700 3.64100 -0.26300
| 10> C 1.41300 4.82200 -0.33700
| 11> C -0.01200 4.82600 -0.29000
| 12> C -0.70700 3.64900 -0.17900
| 13> C -0.01000 2.40000 -0.10000
| 14> C -0.70800 1.15600 0.01900
| 15> H -0.53600 -0.97600 0.18800
| 16> H 1.93400 -0.98100 0.12500
| 17> H 3.19500 1.15800 -0.08000
| 18> H 3.19500 3.62700 -0.29800
| 19> H 1.93500 5.77300 -0.43200
| 20> H -0.53400 5.78000 -0.34300
| 21> H -1.79500 3.64200 -0.14800
| 22> H -1.79600 1.16800 0.04600
| 23> *
| 24>
| 25> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.013000 -0.025000 0.097000
C 1.412000 -0.028000 0.061000
C 2.106000 1.150000 -0.053000
C 1.409000 2.397000 -0.139000
C 2.107000 3.641000 -0.263000
C 1.413000 4.822000 -0.337000
C -0.012000 4.826000 -0.290000
C -0.707000 3.649000 -0.179000
C -0.010000 2.400000 -0.100000
C -0.708000 1.156000 0.019000
H -0.536000 -0.976000 0.188000
H 1.934000 -0.981000 0.125000
H 3.195000 1.158000 -0.080000
H 3.195000 3.627000 -0.298000
H 1.935000 5.773000 -0.432000
H -0.534000 5.780000 -0.343000
H -1.795000 3.642000 -0.148000
H -1.796000 1.168000 0.046000
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -0.024566439740976 -0.047243153348031 0.183303434990361
1 C 6.0000 0 12.011 2.668293301096807 -0.052912331749795 0.115273294169196
2 C 6.0000 0 12.011 3.979763238038156 2.173185054009439 -0.100155485097826
3 C 6.0000 0 12.011 2.662624122695044 4.529673543009240 -0.262671932615054
4 C 6.0000 0 12.011 3.981652964172078 6.880492853607278 -0.496997973221289
5 C 6.0000 0 12.011 2.670183027230729 9.112259417768275 -0.636837707131462
6 C 6.0000 0 12.011 -0.022676713607055 9.119818322303960 -0.548020578837163
7 C 6.0000 0 12.011 -1.336036376682325 6.895610662678648 -0.338260977971904
8 C 6.0000 0 12.011 -0.018897261339213 4.535342721411004 -0.188972613392125
9 C 6.0000 0 12.011 -1.337926102816246 2.184523410812967 0.035904796544504
10 H 1.0000 0 1.008 -1.012893207781791 -1.844372706707142 0.355268513177195
11 H 1.0000 0 1.008 3.654730343003701 -1.853821337376748 0.236215766740156
12 H 1.0000 0 1.008 6.037674997878399 2.188302863080809 -0.151178090713700
13 H 1.0000 0 1.008 6.037674997878399 6.854036687732379 -0.563138387908533
14 H 1.0000 0 1.008 3.656620069137622 10.909388971127385 -0.816361689853981
15 H 1.0000 0 1.008 -1.009113755513948 10.922617054064835 -0.648176063934989
16 H 1.0000 0 1.008 -3.392058410388647 6.882382579741198 -0.279679467820345
17 H 1.0000 0 1.008 -3.393948136522568 2.207200124420022 0.086927402160378
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.425458 0.000 0.000
C 2 1 0 1.371975 120.396 0.000
C 3 2 1 1.431158 120.449 359.920
C 4 3 2 1.431823 121.656 180.209
C 5 4 3 1.371814 120.399 180.314
C 6 5 4 1.425780 120.415 0.065
C 7 6 5 1.371377 120.449 359.575
C 4 3 2 1.419539 119.145 0.225
C 1 2 3 1.372541 120.436 359.956
H 1 2 3 1.089133 118.706 179.995
H 2 1 3 1.088480 118.670 180.040
H 3 2 1 1.089364 120.933 179.917
H 5 4 3 1.088653 118.608 0.379
H 6 5 4 1.088995 120.932 180.035
H 7 6 5 1.088765 118.688 179.518
H 8 7 6 1.088464 120.957 180.345
H 10 1 2 1.088401 120.947 180.018
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.693725 0.000 0.000
C 2 1 0 2.592657 120.396 0.000
C 3 2 1 2.704497 120.449 359.920
C 4 3 2 2.705753 121.656 180.209
C 5 4 3 2.592352 120.399 180.314
C 6 5 4 2.694335 120.415 0.065
C 7 6 5 2.591527 120.449 359.575
C 4 3 2 2.682540 119.145 0.225
C 1 2 3 2.593727 120.436 359.956
H 1 2 3 2.058163 118.706 179.995
H 2 1 3 2.056929 118.670 180.040
H 3 2 1 2.058600 120.933 179.917
H 5 4 3 2.057256 118.608 0.379
H 6 5 4 2.057902 120.932 180.035
H 7 6 5 2.057467 118.688 179.518
H 8 7 6 2.056899 120.957 180.345
H 10 1 2 2.056780 120.947 180.018
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Checking for AutoStart:
The File: nap_opt_HF.oinp.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 172
# of primitive gaussian functions ... 252
# of contracted shell ... 66
# of contracted basis functions ... 106
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.003 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... nap_opt_HF.oinp
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 68
Basis Dimension Dim .... 106
Nuclear Repulsion ENuc .... 456.5301162015 Eh
Convergence Acceleration:
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
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
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
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.162e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.005 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: nap_opt_HF.oinp.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -383.2072999809 0.000000000000 0.00492683 0.00026332 0.0364247 0.7000
1 -383.2098381771 -0.002538196257 0.00467774 0.00025257 0.0305141 0.7000
***Turning on DIIS***
2 -383.2120690936 -0.002230916490 0.01290967 0.00072255 0.0248882 0.0000
3 -383.2211996155 -0.009130521907 0.00570066 0.00042371 0.0093305 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
4 -383.21946775 0.0017318631 0.003171 0.003171 0.002101 0.000177
*** Restarting incremental Fock matrix formation ***
5 -383.22009238 -0.0006246289 0.000885 0.001151 0.000800 0.000060
6 -383.22010702 -0.0000146394 0.000386 0.000947 0.000582 0.000041
7 -383.22011107 -0.0000040517 0.000028 0.000043 0.000081 0.000007
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -383.22011111 Eh -10427.94937 eV
Components:
Nuclear Repulsion : 456.53011620 Eh 12422.81603 eV
Electronic Energy : -839.75022731 Eh -22850.76540 eV
One Electron Energy: -1422.08207029 Eh -38696.82044 eV
Two Electron Energy: 582.33184298 Eh 15846.05505 eV
Virial components:
Potential Energy : -766.42889602 Eh -20855.59054 eV
Kinetic Energy : 383.20878491 Eh 10427.64117 eV
Virial Ratio : 2.00002956
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.3971e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 3.9366e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 3.2574e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.5593e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 2.2532e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (nap_opt_HF.oinp.gbw) ****
**** DENSITY FILE WAS UPDATED (nap_opt_HF.oinp.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (nap_opt_HF.oinp.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.250599 -306.1444
1 2.0000 -11.249570 -306.1164
2 2.0000 -11.242565 -305.9257
3 2.0000 -11.242522 -305.9246
4 2.0000 -11.242393 -305.9211
5 2.0000 -11.242320 -305.9191
6 2.0000 -11.241132 -305.8867
7 2.0000 -11.241106 -305.8860
8 2.0000 -11.240339 -305.8652
9 2.0000 -11.240320 -305.8646
10 2.0000 -1.176031 -32.0014
11 2.0000 -1.109677 -30.1958
12 2.0000 -1.048032 -28.5184
13 2.0000 -1.006935 -27.4001
14 2.0000 -0.982312 -26.7301
15 2.0000 -0.850113 -23.1327
16 2.0000 -0.833039 -22.6681
17 2.0000 -0.811843 -22.0914
18 2.0000 -0.701051 -19.0766
19 2.0000 -0.697555 -18.9814
20 2.0000 -0.676625 -18.4119
21 2.0000 -0.619804 -16.8657
22 2.0000 -0.608991 -16.5715
23 2.0000 -0.581967 -15.8361
24 2.0000 -0.581889 -15.8340
25 2.0000 -0.561676 -15.2840
26 2.0000 -0.530282 -14.4297
27 2.0000 -0.516743 -14.0613
28 2.0000 -0.480413 -13.0727
29 2.0000 -0.470756 -12.8099
30 2.0000 -0.444572 -12.0974
31 2.0000 -0.381293 -10.3755
32 2.0000 -0.317199 -8.6314
33 2.0000 -0.287338 -7.8189
34 0.0000 0.097672 2.6578
35 0.0000 0.130165 3.5420
36 0.0000 0.186462 5.0739
37 0.0000 0.235144 6.3986
38 0.0000 0.256706 6.9853
39 0.0000 0.261468 7.1149
40 0.0000 0.283669 7.7190
41 0.0000 0.307614 8.3706
42 0.0000 0.314433 8.5562
43 0.0000 0.321441 8.7469
44 0.0000 0.332693 9.0530
45 0.0000 0.354734 9.6528
46 0.0000 0.409061 11.1311
47 0.0000 0.410163 11.1611
48 0.0000 0.463344 12.6082
49 0.0000 0.483093 13.1456
50 0.0000 0.494744 13.4627
51 0.0000 0.498305 13.5596
52 0.0000 0.514111 13.9897
53 0.0000 0.537528 14.6269
54 0.0000 0.698886 19.0177
55 0.0000 0.717741 19.5307
56 0.0000 0.740410 20.1476
57 0.0000 0.744944 20.2710
58 0.0000 0.749188 20.3864
59 0.0000 0.771134 20.9836
60 0.0000 0.779229 21.2039
61 0.0000 0.789707 21.4890
62 0.0000 0.806736 21.9524
63 0.0000 0.811902 22.0930
64 0.0000 0.828373 22.5412
65 0.0000 0.858526 23.3617
66 0.0000 0.859944 23.4003
67 0.0000 0.869907 23.6714
68 0.0000 0.876323 23.8460
69 0.0000 0.879989 23.9457
70 0.0000 0.898279 24.4434
71 0.0000 0.905021 24.6269
72 0.0000 0.910678 24.7808
73 0.0000 0.920413 25.0457
74 0.0000 0.940524 25.5929
75 0.0000 0.941399 25.6168
76 0.0000 1.006030 27.3755
77 0.0000 1.078080 29.3360
78 0.0000 1.112020 30.2596
79 0.0000 1.121163 30.5084
80 0.0000 1.128911 30.7192
81 0.0000 1.129928 30.7469
82 0.0000 1.151043 31.3215
83 0.0000 1.175607 31.9899
84 0.0000 1.179632 32.0994
85 0.0000 1.215274 33.0693
86 0.0000 1.219769 33.1916
87 0.0000 1.236704 33.6524
88 0.0000 1.266403 34.4606
89 0.0000 1.302979 35.4559
90 0.0000 1.307536 35.5799
91 0.0000 1.347938 36.6793
92 0.0000 1.348594 36.6971
93 0.0000 1.358115 36.9562
94 0.0000 1.385197 37.6931
95 0.0000 1.428521 38.8720
96 0.0000 1.494011 40.6541
97 0.0000 1.502444 40.8836
98 0.0000 1.561938 42.5025
99 0.0000 1.622734 44.1568
100 0.0000 1.723786 46.9066
101 0.0000 1.755659 47.7739
102 0.0000 1.784259 48.5522
103 0.0000 1.827308 49.7236
104 0.0000 2.186227 59.4902
105 0.0000 2.187606 59.5278
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.209963
1 C : -0.209510
2 C : -0.165836
3 C : -0.073739
4 C : -0.164675
5 C : -0.209888
6 C : -0.209821
7 C : -0.164810
8 C : -0.073605
9 C : -0.165154
10 H : 0.201414
11 H : 0.201572
12 H : 0.210216
13 H : 0.210328
14 H : 0.201534
15 H : 0.201442
16 H : 0.210176
17 H : 0.210319
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.187472 s : 3.187472
pz : 1.004492 p : 3.022491
px : 0.946383
py : 1.071616
1 C s : 3.186995 s : 3.186995
pz : 1.004173 p : 3.022515
px : 0.946140
py : 1.072202
2 C s : 3.137936 s : 3.137936
pz : 1.002039 p : 3.027900
px : 1.116823
py : 0.909039
3 C s : 3.136640 s : 3.136640
pz : 0.987436 p : 2.937099
px : 0.908782
py : 1.040881
4 C s : 3.137415 s : 3.137415
pz : 1.001931 p : 3.027260
px : 1.116303
py : 0.909026
5 C s : 3.187248 s : 3.187248
pz : 1.004764 p : 3.022640
px : 0.946215
py : 1.071661
6 C s : 3.187161 s : 3.187161
pz : 1.003864 p : 3.022660
px : 0.946274
py : 1.072522
7 C s : 3.137561 s : 3.137561
pz : 1.002279 p : 3.027249
px : 1.116394
py : 0.908576
8 C s : 3.136631 s : 3.136631
pz : 0.987075 p : 2.936975
px : 0.908681
py : 1.041219
9 C s : 3.137722 s : 3.137722
pz : 1.002163 p : 3.027432
px : 1.116382
py : 0.908887
10 H s : 0.798586 s : 0.798586
11 H s : 0.798428 s : 0.798428
12 H s : 0.789784 s : 0.789784
13 H s : 0.789672 s : 0.789672
14 H s : 0.798466 s : 0.798466
15 H s : 0.798558 s : 0.798558
16 H s : 0.789824 s : 0.789824
17 H s : 0.789681 s : 0.789681
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.124758
1 C : -0.124964
2 C : -0.111335
3 C : -0.023987
4 C : -0.111323
5 C : -0.124820
6 C : -0.124912
7 C : -0.111404
8 C : -0.023735
9 C : -0.111576
10 H : 0.124113
11 H : 0.124193
12 H : 0.124005
13 H : 0.124085
14 H : 0.124164
15 H : 0.124128
16 H : 0.124025
17 H : 0.124101
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.940868 s : 2.940868
pz : 1.004245 p : 3.183890
px : 1.077342
py : 1.102303
1 C s : 2.940630 s : 2.940630
pz : 1.004498 p : 3.184334
px : 1.077299
py : 1.102538
2 C s : 2.937399 s : 2.937399
pz : 1.004637 p : 3.173936
px : 1.101162
py : 1.068136
3 C s : 2.896071 s : 2.896071
pz : 0.985012 p : 3.127916
px : 1.073462
py : 1.069442
4 C s : 2.937385 s : 2.937385
pz : 1.004659 p : 3.173938
px : 1.101201
py : 1.068078
5 C s : 2.940725 s : 2.940725
pz : 1.004448 p : 3.184095
px : 1.077181
py : 1.102465
6 C s : 2.940629 s : 2.940629
pz : 1.004279 p : 3.184283
px : 1.077266
py : 1.102739
7 C s : 2.937428 s : 2.937428
pz : 1.004716 p : 3.173976
px : 1.101260
py : 1.068000
8 C s : 2.896218 s : 2.896218
pz : 0.984731 p : 3.127516
px : 1.073372
py : 1.069413
9 C s : 2.937429 s : 2.937429
pz : 1.004841 p : 3.174148
px : 1.101295
py : 1.068011
10 H s : 0.875887 s : 0.875887
11 H s : 0.875807 s : 0.875807
12 H s : 0.875995 s : 0.875995
13 H s : 0.875915 s : 0.875915
14 H s : 0.875836 s : 0.875836
15 H s : 0.875872 s : 0.875872
16 H s : 0.875975 s : 0.875975
17 H s : 0.875899 s : 0.875899
*****************************
* 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 C 6.2100 6.0000 -0.2100 3.8639 3.8639 0.0000
1 C 6.2095 6.0000 -0.2095 3.8638 3.8638 -0.0000
2 C 6.1658 6.0000 -0.1658 3.8828 3.8828 0.0000
3 C 6.0737 6.0000 -0.0737 3.8737 3.8737 -0.0000
4 C 6.1647 6.0000 -0.1647 3.8826 3.8826 0.0000
5 C 6.2099 6.0000 -0.2099 3.8640 3.8640 -0.0000
6 C 6.2098 6.0000 -0.2098 3.8637 3.8637 0.0000
7 C 6.1648 6.0000 -0.1648 3.8826 3.8826 -0.0000
8 C 6.0736 6.0000 -0.0736 3.8742 3.8742 0.0000
9 C 6.1652 6.0000 -0.1652 3.8823 3.8823 -0.0000
10 H 0.7986 1.0000 0.2014 0.9338 0.9338 0.0000
11 H 0.7984 1.0000 0.2016 0.9337 0.9337 -0.0000
12 H 0.7898 1.0000 0.2102 0.9288 0.9288 0.0000
13 H 0.7897 1.0000 0.2103 0.9287 0.9287 0.0000
14 H 0.7985 1.0000 0.2015 0.9337 0.9337 -0.0000
15 H 0.7986 1.0000 0.2014 0.9338 0.9338 0.0000
16 H 0.7898 1.0000 0.2102 0.9287 0.9287 -0.0000
17 H 0.7897 1.0000 0.2103 0.9287 0.9287 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 1.2750 B( 0-C , 9-C ) : 1.6162 B( 0-C , 10-H ) : 0.9418
B( 1-C , 2-C ) : 1.6165 B( 1-C , 11-H ) : 0.9417 B( 2-C , 3-C ) : 1.2537
B( 2-C , 12-H ) : 0.9356 B( 3-C , 4-C ) : 1.2521 B( 3-C , 8-C ) : 1.3516
B( 4-C , 5-C ) : 1.6185 B( 4-C , 13-H ) : 0.9355 B( 5-C , 6-C ) : 1.2731
B( 5-C , 14-H ) : 0.9417 B( 6-C , 7-C ) : 1.6186 B( 6-C , 15-H ) : 0.9417
B( 7-C , 8-C ) : 1.2519 B( 7-C , 16-H ) : 0.9355 B( 8-C , 9-C ) : 1.2539
B( 9-C , 17-H ) : 0.9355
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 42 sec
Total time .... 42.416 sec
Sum of individual times .... 42.412 sec (100.0%)
Fock matrix formation .... 42.343 sec ( 99.8%)
Diagonalization .... 0.021 sec ( 0.0%)
Density matrix formation .... 0.003 sec ( 0.0%)
Population analysis .... 0.007 sec ( 0.0%)
Initial guess .... 0.011 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.010 sec ( 0.0%)
DIIS solution .... 0.007 sec ( 0.0%)
SOSCF solution .... 0.019 sec ( 0.0%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -383.220111106391
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... nap_opt_HF.oinp.gbw
Electron density file ... nap_opt_HF.oinp.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00065 -0.00042 -0.00388
Nuclear contribution : 0.00035 0.00053 0.00457
-----------------------------------------
Total Dipole Moment : -0.00030 0.00011 0.00069
-----------------------------------------
Magnitude (a.u.) : 0.00076
Magnitude (Debye) : 0.00194
Timings for individual modules:
Sum of individual times ... 42.868 sec (= 0.714 min)
GTO integral calculation ... 0.416 sec (= 0.007 min) 1.0 %
SCF iterations ... 42.452 sec (= 0.708 min) 99.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 43 seconds 79 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = nap_opt_DFT.oinp
| 1> # ORCA input file
| 2> # nap_opt.pdb
| 3> !DFT RHF 6-31G
| 4> * xyz 0 1
| 5> C -0.01300 -0.02500 0.09700
| 6> C 1.41200 -0.02800 0.06100
| 7> C 2.10600 1.15000 -0.05300
| 8> C 1.40900 2.39700 -0.13900
| 9> C 2.10700 3.64100 -0.26300
| 10> C 1.41300 4.82200 -0.33700
| 11> C -0.01200 4.82600 -0.29000
| 12> C -0.70700 3.64900 -0.17900
| 13> C -0.01000 2.40000 -0.10000
| 14> C -0.70800 1.15600 0.01900
| 15> H -0.53600 -0.97600 0.18800
| 16> H 1.93400 -0.98100 0.12500
| 17> H 3.19500 1.15800 -0.08000
| 18> H 3.19500 3.62700 -0.29800
| 19> H 1.93500 5.77300 -0.43200
| 20> H -0.53400 5.78000 -0.34300
| 21> H -1.79500 3.64200 -0.14800
| 22> H -1.79600 1.16800 0.04600
| 23> *
| 24>
| 25> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.013000 -0.025000 0.097000
C 1.412000 -0.028000 0.061000
C 2.106000 1.150000 -0.053000
C 1.409000 2.397000 -0.139000
C 2.107000 3.641000 -0.263000
C 1.413000 4.822000 -0.337000
C -0.012000 4.826000 -0.290000
C -0.707000 3.649000 -0.179000
C -0.010000 2.400000 -0.100000
C -0.708000 1.156000 0.019000
H -0.536000 -0.976000 0.188000
H 1.934000 -0.981000 0.125000
H 3.195000 1.158000 -0.080000
H 3.195000 3.627000 -0.298000
H 1.935000 5.773000 -0.432000
H -0.534000 5.780000 -0.343000
H -1.795000 3.642000 -0.148000
H -1.796000 1.168000 0.046000
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -0.024566439740976 -0.047243153348031 0.183303434990361
1 C 6.0000 0 12.011 2.668293301096807 -0.052912331749795 0.115273294169196
2 C 6.0000 0 12.011 3.979763238038156 2.173185054009439 -0.100155485097826
3 C 6.0000 0 12.011 2.662624122695044 4.529673543009240 -0.262671932615054
4 C 6.0000 0 12.011 3.981652964172078 6.880492853607278 -0.496997973221289
5 C 6.0000 0 12.011 2.670183027230729 9.112259417768275 -0.636837707131462
6 C 6.0000 0 12.011 -0.022676713607055 9.119818322303960 -0.548020578837163
7 C 6.0000 0 12.011 -1.336036376682325 6.895610662678648 -0.338260977971904
8 C 6.0000 0 12.011 -0.018897261339213 4.535342721411004 -0.188972613392125
9 C 6.0000 0 12.011 -1.337926102816246 2.184523410812967 0.035904796544504
10 H 1.0000 0 1.008 -1.012893207781791 -1.844372706707142 0.355268513177195
11 H 1.0000 0 1.008 3.654730343003701 -1.853821337376748 0.236215766740156
12 H 1.0000 0 1.008 6.037674997878399 2.188302863080809 -0.151178090713700
13 H 1.0000 0 1.008 6.037674997878399 6.854036687732379 -0.563138387908533
14 H 1.0000 0 1.008 3.656620069137622 10.909388971127385 -0.816361689853981
15 H 1.0000 0 1.008 -1.009113755513948 10.922617054064835 -0.648176063934989
16 H 1.0000 0 1.008 -3.392058410388647 6.882382579741198 -0.279679467820345
17 H 1.0000 0 1.008 -3.393948136522568 2.207200124420022 0.086927402160378
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.425458 0.000 0.000
C 2 1 0 1.371975 120.396 0.000
C 3 2 1 1.431158 120.449 359.920
C 4 3 2 1.431823 121.656 180.209
C 5 4 3 1.371814 120.399 180.314
C 6 5 4 1.425780 120.415 0.065
C 7 6 5 1.371377 120.449 359.575
C 4 3 2 1.419539 119.145 0.225
C 1 2 3 1.372541 120.436 359.956
H 1 2 3 1.089133 118.706 179.995
H 2 1 3 1.088480 118.670 180.040
H 3 2 1 1.089364 120.933 179.917
H 5 4 3 1.088653 118.608 0.379
H 6 5 4 1.088995 120.932 180.035
H 7 6 5 1.088765 118.688 179.518
H 8 7 6 1.088464 120.957 180.345
H 10 1 2 1.088401 120.947 180.018
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.693725 0.000 0.000
C 2 1 0 2.592657 120.396 0.000
C 3 2 1 2.704497 120.449 359.920
C 4 3 2 2.705753 121.656 180.209
C 5 4 3 2.592352 120.399 180.314
C 6 5 4 2.694335 120.415 0.065
C 7 6 5 2.591527 120.449 359.575
C 4 3 2 2.682540 119.145 0.225
C 1 2 3 2.593727 120.436 359.956
H 1 2 3 2.058163 118.706 179.995
H 2 1 3 2.056929 118.670 180.040
H 3 2 1 2.058600 120.933 179.917
H 5 4 3 2.057256 118.608 0.379
H 6 5 4 2.057902 120.932 180.035
H 7 6 5 2.057467 118.688 179.518
H 8 7 6 2.056899 120.957 180.345
H 10 1 2 2.056780 120.947 180.018
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Checking for AutoStart:
The File: nap_opt_DFT.oinp.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 172
# of primitive gaussian functions ... 252
# of contracted shell ... 66
# of contracted basis functions ... 106
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.003 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... Slater
X-Alpha parameter XAlpha .... 0.666667
Correlation Functional Correlation .... VWN-5
Gradients option PostSCFGGA .... off
General Settings:
Integral files IntName .... nap_opt_DFT.oinp
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 68
Basis Dimension Dim .... 106
Nuclear Repulsion ENuc .... 456.5301162015 Eh
Convergence Acceleration:
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
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
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
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.162e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.005 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: nap_opt_DFT.oinp.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.340
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-110
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-10
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 22912 ( 0.0 sec)
# of grid points (after weights+screening) ... 21010 ( 0.1 sec)
nearest neighbour list constructed ... 0.0 sec
Grid point re-assignment to atoms done ... 0.0 sec
Grid point division into batches done ... 0.0 sec
Reduced shell lists constructed in 0.5 sec
Total number of grid points ... 21010
Total number of batches ... 340
Average number of points per batch ... 61
Average number of grid points per atom ... 1167
Average number of shells per batch ... 45.47 (68.89%)
Average number of basis functions per batch ... 78.41 (73.97%)
Average number of large shells per batch ... 34.61 (76.12%)
Average number of large basis fcns per batch ... 61.33 (78.22%)
Maximum spatial batch extension ... 18.24, 20.14, 24.19 au
Average spatial batch extension ... 3.36, 3.40, 4.82 au
Time for grid setup = 0.636 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -382.2442993216 0.000000000000 0.00679705 0.00036554 0.0300178 0.7000
1 -382.2472092645 -0.002909942896 0.00661834 0.00036068 0.0236064 0.7000
***Turning on DIIS***
2 -382.2495204010 -0.002311136497 0.01732135 0.00098105 0.0173344 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
3 -382.25500419 -0.0054837935 0.000725 0.000725 0.001734 0.000123
*** Restarting incremental Fock matrix formation ***
4 -382.25502089 -0.0000166987 0.000108 0.000265 0.000695 0.000031
5 -382.25502080 0.0000000898 0.000111 0.000275 0.000293 0.000015
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
Setting up the final grid:
General Integration Accuracy IntAcc ... 4.670
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-302
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-10
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 89272 ( 0.1 sec)
# of grid points (after weights+screening) ... 80787 ( 0.6 sec)
nearest neighbour list constructed ... 0.0 sec
Grid point re-assignment to atoms done ... 0.0 sec
Grid point division into batches done ... 0.4 sec
Reduced shell lists constructed in 2.1 sec
Total number of grid points ... 80787
Total number of batches ... 1274
Average number of points per batch ... 63
Average number of grid points per atom ... 4488
Average number of shells per batch ... 41.24 (62.48%)
Average number of basis functions per batch ... 71.54 (67.49%)
Average number of large shells per batch ... 30.68 (74.41%)
Average number of large basis fcns per batch ... 54.80 (76.60%)
Maximum spatial batch extension ... 16.61, 16.59, 22.95 au
Average spatial batch extension ... 2.34, 2.35, 2.82 au
Final grid set up in 2.7 sec
Final integration ... done ( 1.4 sec)
Change in XC energy ... -0.000565029
Integrated number of electrons ... 67.999891370
Previous integrated no of electrons ... 68.008138505
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -382.25558620 Eh -10401.70331 eV
Components:
Nuclear Repulsion : 456.53011620 Eh 12422.81603 eV
Electronic Energy : -838.78570240 Eh -22824.51934 eV
One Electron Energy: -1423.86383068 Eh -38745.30461 eV
Two Electron Energy: 585.07812828 Eh 15920.78527 eV
Virial components:
Potential Energy : -764.97763675 Eh -20816.09977 eV
Kinetic Energy : 382.72205055 Eh 10414.39645 eV
Virial Ratio : 1.99878119
DFT components:
N(Alpha) : 33.999945684962 electrons
N(Beta) : 33.999945684962 electrons
N(Total) : 67.999891369924 electrons
E(X) : -49.252677356952 Eh
E(C) : -4.369492216112 Eh
E(XC) : -53.622169573064 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.6475e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 3.7098e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.5878e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 4.7471e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 1.2722e-04 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (nap_opt_DFT.oinp.gbw) ****
**** DENSITY FILE WAS UPDATED (nap_opt_DFT.oinp.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (nap_opt_DFT.oinp.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.791756 -266.4472
1 2.0000 -9.791562 -266.4420
2 2.0000 -9.782742 -266.2019
3 2.0000 -9.782718 -266.2013
4 2.0000 -9.782691 -266.2005
5 2.0000 -9.782579 -266.1975
6 2.0000 -9.782366 -266.1917
7 2.0000 -9.782279 -266.1893
8 2.0000 -9.782200 -266.1872
9 2.0000 -9.782087 -266.1841
10 2.0000 -0.792857 -21.5747
11 2.0000 -0.743255 -20.2250
12 2.0000 -0.695678 -18.9303
13 2.0000 -0.666002 -18.1228
14 2.0000 -0.646952 -17.6044
15 2.0000 -0.560933 -15.2638
16 2.0000 -0.548541 -14.9266
17 2.0000 -0.538970 -14.6661
18 2.0000 -0.465125 -12.6567
19 2.0000 -0.451030 -12.2731
20 2.0000 -0.445277 -12.1166
21 2.0000 -0.397158 -10.8072
22 2.0000 -0.395949 -10.7743
23 2.0000 -0.371905 -10.1201
24 2.0000 -0.371771 -10.1164
25 2.0000 -0.353404 -9.6166
26 2.0000 -0.353137 -9.6093
27 2.0000 -0.322563 -8.7774
28 2.0000 -0.295007 -8.0275
29 2.0000 -0.294216 -8.0060
30 2.0000 -0.288320 -7.8456
31 2.0000 -0.256595 -6.9823
32 2.0000 -0.223028 -6.0689
33 2.0000 -0.197020 -5.3612
34 0.0000 -0.065161 -1.7731
35 0.0000 -0.036418 -0.9910
36 0.0000 -0.004436 -0.1207
37 0.0000 0.057533 1.5656
38 0.0000 0.064321 1.7503
39 0.0000 0.083532 2.2730
40 0.0000 0.090392 2.4597
41 0.0000 0.133181 3.6240
42 0.0000 0.137214 3.7338
43 0.0000 0.145719 3.9652
44 0.0000 0.147641 4.0175
45 0.0000 0.148958 4.0533
46 0.0000 0.176870 4.8129
47 0.0000 0.203301 5.5321
48 0.0000 0.246950 6.7198
49 0.0000 0.264421 7.1953
50 0.0000 0.272417 7.4128
51 0.0000 0.281434 7.6582
52 0.0000 0.288224 7.8430
53 0.0000 0.314552 8.5594
54 0.0000 0.440044 11.9742
55 0.0000 0.445690 12.1278
56 0.0000 0.455770 12.4021
57 0.0000 0.473040 12.8721
58 0.0000 0.473778 12.8922
59 0.0000 0.492036 13.3890
60 0.0000 0.514243 13.9933
61 0.0000 0.519111 14.1257
62 0.0000 0.530924 14.4472
63 0.0000 0.542326 14.7574
64 0.0000 0.555809 15.1243
65 0.0000 0.558895 15.2083
66 0.0000 0.571289 15.5456
67 0.0000 0.576023 15.6744
68 0.0000 0.582772 15.8580
69 0.0000 0.592577 16.1248
70 0.0000 0.606964 16.5163
71 0.0000 0.613757 16.7012
72 0.0000 0.618622 16.8336
73 0.0000 0.623068 16.9545
74 0.0000 0.633681 17.2433
75 0.0000 0.636929 17.3317
76 0.0000 0.697453 18.9787
77 0.0000 0.772021 21.0078
78 0.0000 0.773700 21.0535
79 0.0000 0.785432 21.3727
80 0.0000 0.797789 21.7089
81 0.0000 0.807088 21.9620
82 0.0000 0.822107 22.3707
83 0.0000 0.855855 23.2890
84 0.0000 0.863954 23.5094
85 0.0000 0.887760 24.1572
86 0.0000 0.898236 24.4422
87 0.0000 0.925231 25.1768
88 0.0000 0.940880 25.6027
89 0.0000 0.969117 26.3710
90 0.0000 1.005803 27.3693
91 0.0000 1.046405 28.4741
92 0.0000 1.048125 28.5209
93 0.0000 1.064866 28.9765
94 0.0000 1.082044 29.4439
95 0.0000 1.133712 30.8499
96 0.0000 1.175901 31.9979
97 0.0000 1.180262 32.1166
98 0.0000 1.253542 34.1106
99 0.0000 1.302258 35.4363
100 0.0000 1.408268 38.3209
101 0.0000 1.435156 39.0526
102 0.0000 1.452374 39.5211
103 0.0000 1.494876 40.6776
104 0.0000 1.866117 50.7796
105 0.0000 1.881698 51.2036
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.156191
1 C : -0.155500
2 C : -0.178283
3 C : 0.066028
4 C : -0.176791
5 C : -0.155565
6 C : -0.155557
7 C : -0.177339
8 C : 0.066031
9 C : -0.176760
10 H : 0.145835
11 H : 0.146006
12 H : 0.154128
13 H : 0.154049
14 H : 0.145842
15 H : 0.145866
16 H : 0.154080
17 H : 0.154120
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.192076 s : 3.192076
pz : 1.002426 p : 2.964115
px : 0.945021
py : 1.016668
1 C s : 3.191156 s : 3.191156
pz : 1.002508 p : 2.964344
px : 0.945078
py : 1.016758
2 C s : 3.165392 s : 3.165392
pz : 1.007314 p : 3.012890
px : 1.025313
py : 0.980264
3 C s : 3.128197 s : 3.128197
pz : 0.980480 p : 2.805775
px : 0.874150
py : 0.951145
4 C s : 3.164811 s : 3.164811
pz : 1.007464 p : 3.011981
px : 1.024386
py : 0.980131
5 C s : 3.191808 s : 3.191808
pz : 1.002286 p : 2.963756
px : 0.945043
py : 1.016427
6 C s : 3.191199 s : 3.191199
pz : 1.002234 p : 2.964358
px : 0.945107
py : 1.017017
7 C s : 3.165049 s : 3.165049
pz : 1.007327 p : 3.012291
px : 1.024834
py : 0.980129
8 C s : 3.128447 s : 3.128447
pz : 0.980317 p : 2.805521
px : 0.874003
py : 0.951201
9 C s : 3.164832 s : 3.164832
pz : 1.007412 p : 3.011928
px : 1.024388
py : 0.980128
10 H s : 0.854165 s : 0.854165
11 H s : 0.853994 s : 0.853994
12 H s : 0.845872 s : 0.845872
13 H s : 0.845951 s : 0.845951
14 H s : 0.854158 s : 0.854158
15 H s : 0.854134 s : 0.854134
16 H s : 0.845920 s : 0.845920
17 H s : 0.845880 s : 0.845880
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.131432
1 C : -0.131583
2 C : -0.124944
3 C : -0.015537
4 C : -0.124939
5 C : -0.131130
6 C : -0.131355
7 C : -0.124939
8 C : -0.015258
9 C : -0.124899
10 H : 0.131853
11 H : 0.131925
12 H : 0.132110
13 H : 0.132142
14 H : 0.131866
15 H : 0.131830
16 H : 0.132119
17 H : 0.132171
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.936965 s : 2.936965
pz : 1.003527 p : 3.194468
px : 1.084921
py : 1.106019
1 C s : 2.936710 s : 2.936710
pz : 1.003648 p : 3.194873
px : 1.084996
py : 1.106229
2 C s : 2.935694 s : 2.935694
pz : 1.006279 p : 3.189250
px : 1.103590
py : 1.079381
3 C s : 2.889994 s : 2.889994
pz : 0.983868 p : 3.125543
px : 1.074103
py : 1.067571
4 C s : 2.935691 s : 2.935691
pz : 1.006291 p : 3.189249
px : 1.103574
py : 1.079384
5 C s : 2.936793 s : 2.936793
pz : 1.003419 p : 3.194337
px : 1.084798
py : 1.106119
6 C s : 2.936676 s : 2.936676
pz : 1.003369 p : 3.194679
px : 1.084894
py : 1.106416
7 C s : 2.935720 s : 2.935720
pz : 1.006235 p : 3.189219
px : 1.103658
py : 1.079325
8 C s : 2.890141 s : 2.890141
pz : 0.983662 p : 3.125116
px : 1.073961
py : 1.067494
9 C s : 2.935710 s : 2.935710
pz : 1.006202 p : 3.189189
px : 1.103664
py : 1.079324
10 H s : 0.868147 s : 0.868147
11 H s : 0.868075 s : 0.868075
12 H s : 0.867890 s : 0.867890
13 H s : 0.867858 s : 0.867858
14 H s : 0.868134 s : 0.868134
15 H s : 0.868170 s : 0.868170
16 H s : 0.867881 s : 0.867881
17 H s : 0.867829 s : 0.867829
*****************************
* 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 C 6.1562 6.0000 -0.1562 3.9263 3.9263 -0.0000
1 C 6.1555 6.0000 -0.1555 3.9261 3.9261 -0.0000
2 C 6.1783 6.0000 -0.1783 3.9184 3.9184 -0.0000
3 C 5.9340 6.0000 0.0660 4.0200 4.0200 0.0000
4 C 6.1768 6.0000 -0.1768 3.9177 3.9177 0.0000
5 C 6.1556 6.0000 -0.1556 3.9262 3.9262 0.0000
6 C 6.1556 6.0000 -0.1556 3.9263 3.9263 -0.0000
7 C 6.1773 6.0000 -0.1773 3.9184 3.9184 -0.0000
8 C 5.9340 6.0000 0.0660 4.0202 4.0202 0.0000
9 C 6.1768 6.0000 -0.1768 3.9174 3.9174 0.0000
10 H 0.8542 1.0000 0.1458 0.9396 0.9396 0.0000
11 H 0.8540 1.0000 0.1460 0.9395 0.9395 -0.0000
12 H 0.8459 1.0000 0.1541 0.9354 0.9354 -0.0000
13 H 0.8460 1.0000 0.1540 0.9353 0.9353 -0.0000
14 H 0.8542 1.0000 0.1458 0.9396 0.9396 0.0000
15 H 0.8541 1.0000 0.1459 0.9395 0.9395 -0.0000
16 H 0.8459 1.0000 0.1541 0.9353 0.9353 0.0000
17 H 0.8459 1.0000 0.1541 0.9353 0.9353 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 1.3278 B( 0-C , 9-C ) : 1.5577 B( 0-C , 10-H ) : 0.9179
B( 1-C , 2-C ) : 1.5584 B( 1-C , 11-H ) : 0.9179 B( 2-C , 3-C ) : 1.2898
B( 2-C , 9-C ) : 0.1036 B( 2-C , 12-H ) : 0.9094 B( 3-C , 4-C ) : 1.2889
B( 3-C , 8-C ) : 1.3112 B( 4-C , 5-C ) : 1.5593 B( 4-C , 7-C ) : 0.1036
B( 4-C , 13-H ) : 0.9094 B( 5-C , 6-C ) : 1.3264 B( 5-C , 14-H ) : 0.9179
B( 6-C , 7-C ) : 1.5601 B( 6-C , 15-H ) : 0.9179 B( 7-C , 8-C ) : 1.2883
B( 7-C , 16-H ) : 0.9095 B( 8-C , 9-C ) : 1.2903 B( 9-C , 17-H ) : 0.9095
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 40 sec
Total time .... 40.186 sec
Sum of individual times .... 40.170 sec (100.0%)
Fock matrix formation .... 36.726 sec ( 91.4%)
Coulomb formation .... 32.911 sec ( 89.6% of F)
XC integration .... 3.809 sec ( 10.4% of F)
Basis function eval. .... 2.412 sec ( 63.3% of XC)
Density eval. .... 0.625 sec ( 16.4% of XC)
XC-Functional eval. .... 0.196 sec ( 5.1% of XC)
XC-Potential eval. .... 0.496 sec ( 13.0% of XC)
Diagonalization .... 0.017 sec ( 0.0%)
Density matrix formation .... 0.003 sec ( 0.0%)
Population analysis .... 0.008 sec ( 0.0%)
Initial guess .... 0.011 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.010 sec ( 0.0%)
DIIS solution .... 0.004 sec ( 0.0%)
SOSCF solution .... 0.020 sec ( 0.1%)
Grid generation .... 3.381 sec ( 8.4%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -382.255586197178
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... nap_opt_DFT.oinp.gbw
Electron density file ... nap_opt_DFT.oinp.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00141 0.00117 -0.00400
Nuclear contribution : 0.00035 0.00053 0.00457
-----------------------------------------
Total Dipole Moment : -0.00105 0.00170 0.00057
-----------------------------------------
Magnitude (a.u.) : 0.00208
Magnitude (Debye) : 0.00528
Timings for individual modules:
Sum of individual times ... 40.647 sec (= 0.677 min)
GTO integral calculation ... 0.424 sec (= 0.007 min) 1.0 %
SCF iterations ... 40.224 sec (= 0.670 min) 99.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 40 seconds 955 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = azu_opt_HF.oinp
| 1> # ORCA input file
| 2> # azu_opt.pdb
| 3> !HF RHF 6-31G
| 4> * xyz 0 1
| 5> C -0.01500 -0.37300 -0.55800
| 6> C 1.10400 -0.00800 0.48600
| 7> C 2.41000 0.66700 0.29000
| 8> C 3.21700 -0.12500 -0.49200
| 9> C 4.59600 0.02000 -0.89800
| 10> C 5.11400 -0.81700 -1.83000
| 11> C 4.32200 -1.87700 -2.43600
| 12> C 3.03000 -2.09300 -2.08100
| 13> C 2.42500 -1.24800 -1.08700
| 14> C 1.19700 -1.16300 -0.51300
| 15> H -0.21000 0.21600 -1.45800
| 16> H 0.77600 -0.08100 1.52200
| 17> H 2.67800 1.57000 0.80400
| 18> H 5.18900 0.80100 -0.42500
| 19> H 6.15000 -0.73000 -2.15500
| 20> H 4.81400 -2.49700 -3.18400
| 21> H 2.42900 -2.89300 -2.50900
| 22> H -0.94800 -0.70100 -0.09600
| 23> *
| 24>
| 25> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.015000 -0.373000 -0.558000
C 1.104000 -0.008000 0.486000
C 2.410000 0.667000 0.290000
C 3.217000 -0.125000 -0.492000
C 4.596000 0.020000 -0.898000
C 5.114000 -0.817000 -1.830000
C 4.322000 -1.877000 -2.436000
C 3.030000 -2.093000 -2.081000
C 2.425000 -1.248000 -1.087000
C 1.197000 -1.163000 -0.513000
H -0.210000 0.216000 -1.458000
H 0.776000 -0.081000 1.522000
H 2.678000 1.570000 0.804000
H 5.189000 0.801000 -0.425000
H 6.150000 -0.730000 -2.155000
H 4.814000 -2.497000 -3.184000
H 2.429000 -2.893000 -2.509000
H -0.948000 -0.701000 -0.096000
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -0.028345892008819 -0.704867847952627 -1.054467182728059
1 C 6.0000 0 12.011 2.086257651849062 -0.015117809071370 0.918406901085728
2 C 6.0000 0 12.011 4.554239982750217 1.260447331325475 0.548020578837163
3 C 6.0000 0 12.011 6.079248972824667 -0.236215766740156 -0.929745257889256
4 C 6.0000 0 12.011 8.685181311502072 0.037794522678425 -1.696974068261284
5 C 6.0000 0 12.011 9.664059448873282 -1.543906251413663 -3.458198825075891
6 C 6.0000 0 12.011 8.167396350807650 -3.547015953370189 -4.603372862232169
7 C 6.0000 0 12.011 5.725870185781393 -3.955196798297180 -3.932520084690124
8 C 6.0000 0 12.011 4.582585874759035 -2.358378215133722 -2.054132307572401
9 C 6.0000 0 12.011 2.262002182303738 -2.197751493750416 -0.969429506701602
10 H 1.0000 0 1.008 -0.396842488123463 0.408180844926990 -2.755220703257185
11 H 1.0000 0 1.008 1.466427479922891 -0.153067816847621 2.876163175828145
12 H 1.0000 0 1.008 5.060686586641112 2.966870030256365 1.519339811672686
13 H 1.0000 0 1.008 9.805788908917375 1.513670633270923 -0.803133606916532
14 H 1.0000 0 1.008 11.621815723615699 -1.379500077762514 -4.072359818600297
15 H 1.0000 0 1.008 9.097141608696905 -4.718646156401365 -6.016888010405266
16 H 1.0000 0 1.008 4.590144779294720 -5.466977705434180 -4.741322870008420
17 H 1.0000 0 1.008 -1.791460374957347 -1.324698019878797 -0.181413708856440
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.573316 0.000 0.000
C 2 1 0 1.483131 130.105 0.000
C 3 2 1 1.374786 109.261 295.083
C 4 3 2 1.444819 131.474 184.837
C 5 4 3 1.355550 119.733 188.975
C 6 5 4 1.455369 121.874 359.502
C 7 6 5 1.357183 121.672 358.921
C 8 7 6 1.438084 119.194 0.401
C 9 8 7 1.358192 135.175 179.253
H 1 2 3 1.093136 123.244 329.308
H 2 1 3 1.089132 113.669 166.099
H 3 2 1 1.073047 122.658 122.196
H 5 4 3 1.088733 118.019 9.803
H 6 5 4 1.089261 121.283 179.964
H 7 6 5 1.089022 117.052 179.373
H 8 7 6 1.088295 122.673 181.248
H 1 2 3 1.091566 113.377 190.758
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.973136 0.000 0.000
C 2 1 0 2.802711 130.105 0.000
C 3 2 1 2.597969 109.261 295.083
C 4 3 2 2.730312 131.474 184.837
C 5 4 3 2.561619 119.733 188.975
C 6 5 4 2.750250 121.874 359.502
C 7 6 5 2.564704 121.672 358.921
C 8 7 6 2.717585 119.194 0.401
C 9 8 7 2.566611 135.175 179.253
H 1 2 3 2.065727 123.244 329.308
H 2 1 3 2.058162 113.669 166.099
H 3 2 1 2.027764 122.658 122.196
H 5 4 3 2.057407 118.019 9.803
H 6 5 4 2.058405 121.283 179.964
H 7 6 5 2.057953 117.052 179.373
H 8 7 6 2.056579 122.673 181.248
H 1 2 3 2.062761 113.377 190.758
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Checking for AutoStart:
The File: azu_opt_HF.oinp.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 172
# of primitive gaussian functions ... 252
# of contracted shell ... 66
# of contracted basis functions ... 106
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.003 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... azu_opt_HF.oinp
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 68
Basis Dimension Dim .... 106
Nuclear Repulsion ENuc .... 459.0753465447 Eh
Convergence Acceleration:
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
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
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
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.829e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.005 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: azu_opt_HF.oinp.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -372.0589807738 0.000000000000 0.21111329 0.01681889 0.3990699 0.7000
1 -374.2254727840 -2.166492010257 0.18105272 0.01346342 0.3267597 0.7000
2 -376.1816765155 -1.956203731519 0.13892509 0.01090546 0.2588149 0.7000
3 -377.8173079011 -1.635631385529 0.10208246 0.00872121 0.2027582 0.7000
***Turning on DIIS***
4 -379.1261824341 -1.308874533078 0.07386557 0.00687669 0.1600872 0.7000
5 -380.6974276103 -1.571245176146 0.06523776 0.00592544 0.1329212 0.7000
6 -381.4082112495 -0.710783639247 0.05556004 0.00497634 0.1074217 0.7000
7 -381.7973997235 -0.389188473920 0.14515440 0.01300445 0.0825281 0.0000
8 -383.0247898833 -1.227390159845 0.01321112 0.00139781 0.0152626 0.0000
9 -383.0741390907 -0.049349207373 0.01082821 0.00101483 0.0084682 0.0000
10 -383.0329717019 0.041167388792 0.00530257 0.00051986 0.0042544 0.0000
11 -383.0341553735 -0.001183671636 0.00243775 0.00025173 0.0022718 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
12 -383.03433549 -0.0001801155 0.002295 0.002295 0.001752 0.000158
*** Restarting incremental Fock matrix formation ***
13 -383.03365361 0.0006818748 0.000922 0.002957 0.000942 0.000078
14 -383.03367263 -0.0000190193 0.000432 0.004407 0.001878 0.000150
15 -383.03368503 -0.0000123969 0.000163 0.000614 0.000465 0.000024
16 -383.03368645 -0.0000014213 0.000112 0.000311 0.000225 0.000016
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 17 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -383.03368689 Eh -10422.87651 eV
Components:
Nuclear Repulsion : 459.07534654 Eh 12492.07526 eV
Electronic Energy : -842.10903344 Eh -22914.95177 eV
One Electron Energy: -1426.89033283 Eh -38827.65992 eV
Two Electron Energy: 584.78129939 Eh 15912.70814 eV
Virial components:
Potential Energy : -766.23215194 Eh -20850.23686 eV
Kinetic Energy : 383.19846505 Eh 10427.36035 eV
Virial Ratio : 1.99956999
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.3942e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.7237e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.1166e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 5.3763e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 2.4610e-04 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (azu_opt_HF.oinp.gbw) ****
**** DENSITY FILE WAS UPDATED (azu_opt_HF.oinp.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (azu_opt_HF.oinp.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.276995 -306.8626
1 2.0000 -11.251774 -306.1763
2 2.0000 -11.247354 -306.0561
3 2.0000 -11.244563 -305.9801
4 2.0000 -11.244456 -305.9772
5 2.0000 -11.242936 -305.9358
6 2.0000 -11.242320 -305.9191
7 2.0000 -11.241778 -305.9043
8 2.0000 -11.240272 -305.8634
9 2.0000 -11.239382 -305.8391
10 2.0000 -1.205926 -32.8149
11 2.0000 -1.128816 -30.7166
12 2.0000 -1.045402 -28.4468
13 2.0000 -1.021609 -27.7994
14 2.0000 -0.948035 -25.7974
15 2.0000 -0.871559 -23.7163
16 2.0000 -0.816385 -22.2150
17 2.0000 -0.765957 -20.8428
18 2.0000 -0.747633 -20.3441
19 2.0000 -0.671303 -18.2671
20 2.0000 -0.663779 -18.0623
21 2.0000 -0.653736 -17.7891
22 2.0000 -0.613180 -16.6855
23 2.0000 -0.599299 -16.3078
24 2.0000 -0.562376 -15.3030
25 2.0000 -0.539588 -14.6829
26 2.0000 -0.514717 -14.0062
27 2.0000 -0.504815 -13.7367
28 2.0000 -0.485147 -13.2015
29 2.0000 -0.458159 -12.4671
30 2.0000 -0.422649 -11.5009
31 2.0000 -0.373940 -10.1754
32 2.0000 -0.323347 -8.7987
33 2.0000 -0.254722 -6.9313
34 0.0000 0.057397 1.5618
35 0.0000 0.166707 4.5363
36 0.0000 0.187755 5.1091
37 0.0000 0.244794 6.6612
38 0.0000 0.260211 7.0807
39 0.0000 0.281085 7.6487
40 0.0000 0.288284 7.8446
41 0.0000 0.295759 8.0480
42 0.0000 0.305885 8.3236
43 0.0000 0.318371 8.6633
44 0.0000 0.331486 9.0202
45 0.0000 0.341011 9.2794
46 0.0000 0.364094 9.9075
47 0.0000 0.392964 10.6931
48 0.0000 0.419761 11.4223
49 0.0000 0.424490 11.5510
50 0.0000 0.461240 12.5510
51 0.0000 0.491491 13.3742
52 0.0000 0.505104 13.7446
53 0.0000 0.566328 15.4106
54 0.0000 0.597585 16.2611
55 0.0000 0.629305 17.1243
56 0.0000 0.703742 19.1498
57 0.0000 0.723863 19.6973
58 0.0000 0.740061 20.1381
59 0.0000 0.756300 20.5800
60 0.0000 0.780946 21.2506
61 0.0000 0.788873 21.4663
62 0.0000 0.813442 22.1349
63 0.0000 0.816018 22.2050
64 0.0000 0.825553 22.4644
65 0.0000 0.835660 22.7395
66 0.0000 0.854670 23.2568
67 0.0000 0.864880 23.5346
68 0.0000 0.871966 23.7274
69 0.0000 0.880422 23.9575
70 0.0000 0.899928 24.4883
71 0.0000 0.902363 24.5545
72 0.0000 0.925812 25.1926
73 0.0000 0.932785 25.3824
74 0.0000 0.961779 26.1713
75 0.0000 0.970518 26.4091
76 0.0000 0.993540 27.0356
77 0.0000 1.030128 28.0312
78 0.0000 1.055559 28.7232
79 0.0000 1.117202 30.4006
80 0.0000 1.121943 30.5296
81 0.0000 1.128590 30.7105
82 0.0000 1.136588 30.9281
83 0.0000 1.143593 31.1187
84 0.0000 1.173125 31.9224
85 0.0000 1.186122 32.2760
86 0.0000 1.198987 32.6261
87 0.0000 1.225579 33.3497
88 0.0000 1.240613 33.7588
89 0.0000 1.249632 34.0042
90 0.0000 1.254858 34.1464
91 0.0000 1.287928 35.0463
92 0.0000 1.311860 35.6975
93 0.0000 1.348055 36.6824
94 0.0000 1.375878 37.4395
95 0.0000 1.403239 38.1841
96 0.0000 1.446584 39.3636
97 0.0000 1.502715 40.8909
98 0.0000 1.536312 41.8052
99 0.0000 1.586031 43.1581
100 0.0000 1.654689 45.0264
101 0.0000 1.704658 46.3861
102 0.0000 1.737598 47.2824
103 0.0000 1.795154 48.8486
104 0.0000 1.952793 53.1382
105 0.0000 2.149974 58.5038
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.296114
1 C : -0.342000
2 C : -0.133381
3 C : -0.120171
4 C : -0.120087
5 C : -0.218017
6 C : -0.223592
7 C : -0.102407
8 C : -0.017720
9 C : -0.067343
10 H : 0.185846
11 H : 0.214546
12 H : 0.203403
13 H : 0.211681
14 H : 0.197972
15 H : 0.200493
16 H : 0.220103
17 H : 0.206786
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.362419 s : 3.362419
pz : 1.044771 p : 2.933695
px : 0.922610
py : 0.966313
1 C s : 3.313733 s : 3.313733
pz : 1.020221 p : 3.028267
px : 1.006434
py : 1.001612
2 C s : 3.180717 s : 3.180717
pz : 1.002220 p : 2.952664
px : 0.939582
py : 1.010862
3 C s : 3.162218 s : 3.162218
pz : 1.000584 p : 2.957953
px : 1.028750
py : 0.928620
4 C s : 3.125191 s : 3.125191
pz : 0.985687 p : 2.994896
px : 0.956735
py : 1.052474
5 C s : 3.194139 s : 3.194139
pz : 0.981222 p : 3.023878
px : 1.096204
py : 0.946452
6 C s : 3.204166 s : 3.204166
pz : 1.048755 p : 3.019426
px : 0.965767
py : 1.004905
7 C s : 3.111494 s : 3.111494
pz : 0.955315 p : 2.990913
px : 0.989087
py : 1.046511
8 C s : 3.133857 s : 3.133857
pz : 0.955602 p : 2.883862
px : 0.974704
py : 0.953556
9 C s : 3.250876 s : 3.250876
pz : 0.954550 p : 2.816467
px : 0.934987
py : 0.926930
10 H s : 0.814154 s : 0.814154
11 H s : 0.785454 s : 0.785454
12 H s : 0.796597 s : 0.796597
13 H s : 0.788319 s : 0.788319
14 H s : 0.802028 s : 0.802028
15 H s : 0.799507 s : 0.799507
16 H s : 0.779897 s : 0.779897
17 H s : 0.793214 s : 0.793214
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.138659
1 C : -0.176490
2 C : -0.126904
3 C : -0.036448
4 C : -0.103862
5 C : -0.132026
6 C : -0.120268
7 C : -0.107793
8 C : -0.022139
9 C : -0.075363
10 H : 0.121918
11 H : 0.148991
12 H : 0.124654
13 H : 0.126484
14 H : 0.123502
15 H : 0.124899
16 H : 0.129998
17 H : 0.139505
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.966688 s : 2.966688
pz : 1.082625 p : 3.171972
px : 1.041979
py : 1.047367
1 C s : 2.928860 s : 2.928860
pz : 1.051533 p : 3.247630
px : 1.087040
py : 1.109057
2 C s : 2.953740 s : 2.953740
pz : 1.047335 p : 3.173164
px : 1.057919
py : 1.067910
3 C s : 2.916857 s : 2.916857
pz : 1.023293 p : 3.119591
px : 1.062748
py : 1.033550
4 C s : 2.937661 s : 2.937661
pz : 1.037430 p : 3.166201
px : 1.068248
py : 1.060523
5 C s : 2.942594 s : 2.942594
pz : 1.049437 p : 3.189431
px : 1.091724
py : 1.048270
6 C s : 2.944479 s : 2.944479
pz : 1.043395 p : 3.175788
px : 1.084438
py : 1.047955
7 C s : 2.934333 s : 2.934333
pz : 1.022868 p : 3.173460
px : 1.085843
py : 1.064749
8 C s : 2.903033 s : 2.903033
pz : 1.023624 p : 3.119107
px : 1.068940
py : 1.026542
9 C s : 2.936083 s : 2.936083
pz : 1.080082 p : 3.139280
px : 1.077022
py : 0.982176
10 H s : 0.878082 s : 0.878082
11 H s : 0.851009 s : 0.851009
12 H s : 0.875346 s : 0.875346
13 H s : 0.873516 s : 0.873516
14 H s : 0.876498 s : 0.876498
15 H s : 0.875101 s : 0.875101
16 H s : 0.870002 s : 0.870002
17 H s : 0.860495 s : 0.860495
*****************************
* 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 C 6.2961 6.0000 -0.2961 3.6477 3.6477 -0.0000
1 C 6.3420 6.0000 -0.3420 3.6323 3.6323 -0.0000
2 C 6.1334 6.0000 -0.1334 3.7475 3.7475 -0.0000
3 C 6.1202 6.0000 -0.1202 3.9268 3.9268 0.0000
4 C 6.1201 6.0000 -0.1201 3.8468 3.8468 0.0000
5 C 6.2180 6.0000 -0.2180 3.8555 3.8555 0.0000
6 C 6.2236 6.0000 -0.2236 3.8541 3.8541 -0.0000
7 C 6.1024 6.0000 -0.1024 3.8334 3.8334 0.0000
8 C 6.0177 6.0000 -0.0177 3.8673 3.8673 0.0000
9 C 6.0673 6.0000 -0.0673 3.6598 3.6598 -0.0000
10 H 0.8142 1.0000 0.1858 0.9281 0.9281 -0.0000
11 H 0.7855 1.0000 0.2145 0.9331 0.9331 -0.0000
12 H 0.7966 1.0000 0.2034 0.9324 0.9324 0.0000
13 H 0.7883 1.0000 0.2117 0.9256 0.9256 0.0000
14 H 0.8020 1.0000 0.1980 0.9351 0.9351 0.0000
15 H 0.7995 1.0000 0.2005 0.9344 0.9344 -0.0000
16 H 0.7799 1.0000 0.2201 0.9231 0.9231 -0.0000
17 H 0.7932 1.0000 0.2068 0.9234 0.9234 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.7734 B( 0-C , 9-C ) : 0.9716 B( 0-C , 10-H ) : 0.9298
B( 0-C , 17-H ) : 0.9352 B( 1-C , 2-C ) : 1.0314 B( 1-C , 9-C ) : 0.9221
B( 1-C , 11-H ) : 0.9226 B( 2-C , 3-C ) : 1.6420 B( 2-C , 12-H ) : 0.9380
B( 3-C , 4-C ) : 1.1107 B( 3-C , 8-C ) : 1.1406 B( 4-C , 5-C ) : 1.7521
B( 4-C , 13-H ) : 0.9347 B( 5-C , 6-C ) : 1.1444 B( 5-C , 14-H ) : 0.9443
B( 6-C , 7-C ) : 1.7267 B( 6-C , 15-H ) : 0.9429 B( 7-C , 8-C ) : 1.1431
B( 7-C , 16-H ) : 0.9321 B( 8-C , 9-C ) : 1.6115
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 30 sec
Total time .... 90.995 sec
Sum of individual times .... 90.979 sec (100.0%)
Fock matrix formation .... 90.846 sec ( 99.8%)
Diagonalization .... 0.053 sec ( 0.1%)
Density matrix formation .... 0.007 sec ( 0.0%)
Population analysis .... 0.010 sec ( 0.0%)
Initial guess .... 0.011 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.010 sec ( 0.0%)
DIIS solution .... 0.022 sec ( 0.0%)
SOSCF solution .... 0.030 sec ( 0.0%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -383.033686891216
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... azu_opt_HF.oinp.gbw
Electron density file ... azu_opt_HF.oinp.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.72280 -0.89984 0.09042
Nuclear contribution : -0.91608 1.14167 -0.18093
-----------------------------------------
Total Dipole Moment : -0.19328 0.24183 -0.09051
-----------------------------------------
Magnitude (a.u.) : 0.32254
Magnitude (Debye) : 0.81983
Timings for individual modules:
Sum of individual times ... 91.512 sec (= 1.525 min)
GTO integral calculation ... 0.482 sec (= 0.008 min) 0.5 %
SCF iterations ... 91.030 sec (= 1.517 min) 99.5 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 31 seconds 732 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = azu_opt_DFT.oinp
| 1> # ORCA input file
| 2> # azu_opt.pdb
| 3> !DFT RHF 6-31G
| 4> * xyz 0 1
| 5> C -0.01500 -0.37300 -0.55800
| 6> C 1.10400 -0.00800 0.48600
| 7> C 2.41000 0.66700 0.29000
| 8> C 3.21700 -0.12500 -0.49200
| 9> C 4.59600 0.02000 -0.89800
| 10> C 5.11400 -0.81700 -1.83000
| 11> C 4.32200 -1.87700 -2.43600
| 12> C 3.03000 -2.09300 -2.08100
| 13> C 2.42500 -1.24800 -1.08700
| 14> C 1.19700 -1.16300 -0.51300
| 15> H -0.21000 0.21600 -1.45800
| 16> H 0.77600 -0.08100 1.52200
| 17> H 2.67800 1.57000 0.80400
| 18> H 5.18900 0.80100 -0.42500
| 19> H 6.15000 -0.73000 -2.15500
| 20> H 4.81400 -2.49700 -3.18400
| 21> H 2.42900 -2.89300 -2.50900
| 22> H -0.94800 -0.70100 -0.09600
| 23> *
| 24>
| 25> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.015000 -0.373000 -0.558000
C 1.104000 -0.008000 0.486000
C 2.410000 0.667000 0.290000
C 3.217000 -0.125000 -0.492000
C 4.596000 0.020000 -0.898000
C 5.114000 -0.817000 -1.830000
C 4.322000 -1.877000 -2.436000
C 3.030000 -2.093000 -2.081000
C 2.425000 -1.248000 -1.087000
C 1.197000 -1.163000 -0.513000
H -0.210000 0.216000 -1.458000
H 0.776000 -0.081000 1.522000
H 2.678000 1.570000 0.804000
H 5.189000 0.801000 -0.425000
H 6.150000 -0.730000 -2.155000
H 4.814000 -2.497000 -3.184000
H 2.429000 -2.893000 -2.509000
H -0.948000 -0.701000 -0.096000
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -0.028345892008819 -0.704867847952627 -1.054467182728059
1 C 6.0000 0 12.011 2.086257651849062 -0.015117809071370 0.918406901085728
2 C 6.0000 0 12.011 4.554239982750217 1.260447331325475 0.548020578837163
3 C 6.0000 0 12.011 6.079248972824667 -0.236215766740156 -0.929745257889256
4 C 6.0000 0 12.011 8.685181311502072 0.037794522678425 -1.696974068261284
5 C 6.0000 0 12.011 9.664059448873282 -1.543906251413663 -3.458198825075891
6 C 6.0000 0 12.011 8.167396350807650 -3.547015953370189 -4.603372862232169
7 C 6.0000 0 12.011 5.725870185781393 -3.955196798297180 -3.932520084690124
8 C 6.0000 0 12.011 4.582585874759035 -2.358378215133722 -2.054132307572401
9 C 6.0000 0 12.011 2.262002182303738 -2.197751493750416 -0.969429506701602
10 H 1.0000 0 1.008 -0.396842488123463 0.408180844926990 -2.755220703257185
11 H 1.0000 0 1.008 1.466427479922891 -0.153067816847621 2.876163175828145
12 H 1.0000 0 1.008 5.060686586641112 2.966870030256365 1.519339811672686
13 H 1.0000 0 1.008 9.805788908917375 1.513670633270923 -0.803133606916532
14 H 1.0000 0 1.008 11.621815723615699 -1.379500077762514 -4.072359818600297
15 H 1.0000 0 1.008 9.097141608696905 -4.718646156401365 -6.016888010405266
16 H 1.0000 0 1.008 4.590144779294720 -5.466977705434180 -4.741322870008420
17 H 1.0000 0 1.008 -1.791460374957347 -1.324698019878797 -0.181413708856440
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.573316 0.000 0.000
C 2 1 0 1.483131 130.105 0.000
C 3 2 1 1.374786 109.261 295.083
C 4 3 2 1.444819 131.474 184.837
C 5 4 3 1.355550 119.733 188.975
C 6 5 4 1.455369 121.874 359.502
C 7 6 5 1.357183 121.672 358.921
C 8 7 6 1.438084 119.194 0.401
C 9 8 7 1.358192 135.175 179.253
H 1 2 3 1.093136 123.244 329.308
H 2 1 3 1.089132 113.669 166.099
H 3 2 1 1.073047 122.658 122.196
H 5 4 3 1.088733 118.019 9.803
H 6 5 4 1.089261 121.283 179.964
H 7 6 5 1.089022 117.052 179.373
H 8 7 6 1.088295 122.673 181.248
H 1 2 3 1.091566 113.377 190.758
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.973136 0.000 0.000
C 2 1 0 2.802711 130.105 0.000
C 3 2 1 2.597969 109.261 295.083
C 4 3 2 2.730312 131.474 184.837
C 5 4 3 2.561619 119.733 188.975
C 6 5 4 2.750250 121.874 359.502
C 7 6 5 2.564704 121.672 358.921
C 8 7 6 2.717585 119.194 0.401
C 9 8 7 2.566611 135.175 179.253
H 1 2 3 2.065727 123.244 329.308
H 2 1 3 2.058162 113.669 166.099
H 3 2 1 2.027764 122.658 122.196
H 5 4 3 2.057407 118.019 9.803
H 6 5 4 2.058405 121.283 179.964
H 7 6 5 2.057953 117.052 179.373
H 8 7 6 2.056579 122.673 181.248
H 1 2 3 2.062761 113.377 190.758
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Checking for AutoStart:
The File: azu_opt_DFT.oinp.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 172
# of primitive gaussian functions ... 252
# of contracted shell ... 66
# of contracted basis functions ... 106
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.003 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... Slater
X-Alpha parameter XAlpha .... 0.666667
Correlation Functional Correlation .... VWN-5
Gradients option PostSCFGGA .... off
General Settings:
Integral files IntName .... azu_opt_DFT.oinp
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 68
Basis Dimension Dim .... 106
Nuclear Repulsion ENuc .... 459.0753465447 Eh
Convergence Acceleration:
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
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
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
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.829e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.005 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: azu_opt_DFT.oinp.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.340
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-110
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-10
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 22912 ( 0.0 sec)
# of grid points (after weights+screening) ... 21116 ( 0.1 sec)
nearest neighbour list constructed ... 0.0 sec
Grid point re-assignment to atoms done ... 0.0 sec
Grid point division into batches done ... 0.0 sec
Reduced shell lists constructed in 0.5 sec
Total number of grid points ... 21116
Total number of batches ... 339
Average number of points per batch ... 62
Average number of grid points per atom ... 1173
Average number of shells per batch ... 45.36 (68.73%)
Average number of basis functions per batch ... 78.31 (73.87%)
Average number of large shells per batch ... 34.39 (75.82%)
Average number of large basis fcns per batch ... 60.95 (77.84%)
Maximum spatial batch extension ... 19.28, 24.22, 21.44 au
Average spatial batch extension ... 3.73, 4.17, 4.18 au
Time for grid setup = 0.645 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -372.7534725594 0.000000000000 0.26455249 0.01894470 0.3387897 0.7000
1 -375.4901319453 -2.736659385911 0.18366221 0.01480690 0.2482407 0.7000
***Turning on DIIS***
2 -377.4705531451 -1.980421199882 0.13023883 0.01096835 0.1831611 0.7000
3 -378.8665144769 -1.395961331709 0.09068942 0.00786824 0.1306334 0.7000
4 -379.8413343633 -0.974819886436 0.21113368 0.01868459 0.0917103 0.0000
5 -382.1080315454 -2.266697182144 0.00904597 0.00076720 0.0055608 0.0000
6 -382.1087806585 -0.000749113109 0.00405429 0.00034970 0.0044396 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
7 -382.10908496 -0.0003042972 0.001282 0.001282 0.006155 0.000465
*** Restarting incremental Fock matrix formation ***
8 -382.10915031 -0.0000653567 0.001931 0.027068 0.012369 0.000584
9 -382.10851142 0.0006388920 0.008465 0.023039 0.011281 0.000472
10 -382.10918083 -0.0006694058 0.000585 0.004025 0.003689 0.000234
11 -382.10907424 0.0001065852 0.001836 0.003298 0.002664 0.000177
12 -382.10919611 -0.0001218684 0.000162 0.001193 0.001140 0.000060
13 -382.10919198 0.0000041320 0.000358 0.000900 0.000848 0.000043
14 -382.10919706 -0.0000050866 0.000061 0.000267 0.000314 0.000021
15 -382.10919661 0.0000004578 0.000108 0.000184 0.000223 0.000013
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 16 CYCLES *
*****************************************************
Setting up the final grid:
General Integration Accuracy IntAcc ... 4.670
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-302
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-10
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 89272 ( 0.1 sec)
# of grid points (after weights+screening) ... 81009 ( 0.6 sec)
nearest neighbour list constructed ... 0.0 sec
Grid point re-assignment to atoms done ... 0.0 sec
Grid point division into batches done ... 0.4 sec
Reduced shell lists constructed in 2.1 sec
Total number of grid points ... 81009
Total number of batches ... 1275
Average number of points per batch ... 63
Average number of grid points per atom ... 4500
Average number of shells per batch ... 41.25 (62.49%)
Average number of basis functions per batch ... 71.59 (67.53%)
Average number of large shells per batch ... 30.63 (74.27%)
Average number of large basis fcns per batch ... 54.67 (76.36%)
Maximum spatial batch extension ... 18.51, 20.08, 19.07 au
Average spatial batch extension ... 2.46, 2.60, 2.58 au
Final grid set up in 2.8 sec
Final integration ... done ( 1.4 sec)
Change in XC energy ... -0.000850431
Integrated number of electrons ... 67.999986985
Previous integrated no of electrons ... 67.995929198
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -382.11004763 Eh -10397.74301 eV
Components:
Nuclear Repulsion : 459.07534654 Eh 12492.07526 eV
Electronic Energy : -841.18539418 Eh -22889.81827 eV
One Electron Energy: -1428.69314080 Eh -38876.71682 eV
Two Electron Energy: 587.50774662 Eh 15986.89854 eV
Virial components:
Potential Energy : -764.80926392 Eh -20811.51811 eV
Kinetic Energy : 382.69921629 Eh 10413.77510 eV
Virial Ratio : 1.99846049
DFT components:
N(Alpha) : 33.999993492381 electrons
N(Beta) : 33.999993492381 electrons
N(Total) : 67.999986984763 electrons
E(X) : -49.234443528321 Eh
E(C) : -4.369260995973 Eh
E(XC) : -53.603704524294 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.9552e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 5.7014e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 3.6123e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 7.5434e-06 Tolerance : 5.0000e-05
Last Orbital Rotation ... 2.9400e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (azu_opt_DFT.oinp.gbw) ****
**** DENSITY FILE WAS UPDATED (azu_opt_DFT.oinp.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (azu_opt_DFT.oinp.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.814819 -267.0748
1 2.0000 -9.796613 -266.5794
2 2.0000 -9.792052 -266.4553
3 2.0000 -9.791023 -266.4273
4 2.0000 -9.786085 -266.2929
5 2.0000 -9.781659 -266.1725
6 2.0000 -9.781038 -266.1556
7 2.0000 -9.779584 -266.1160
8 2.0000 -9.779184 -266.1051
9 2.0000 -9.778197 -266.0783
10 2.0000 -0.827116 -22.5070
11 2.0000 -0.759758 -20.6741
12 2.0000 -0.696510 -18.9530
13 2.0000 -0.676932 -18.4203
14 2.0000 -0.623658 -16.9706
15 2.0000 -0.575797 -15.6682
16 2.0000 -0.536072 -14.5873
17 2.0000 -0.505072 -13.7437
18 2.0000 -0.495018 -13.4701
19 2.0000 -0.445956 -12.1351
20 2.0000 -0.434402 -11.8207
21 2.0000 -0.427551 -11.6343
22 2.0000 -0.398603 -10.8466
23 2.0000 -0.383446 -10.4341
24 2.0000 -0.359275 -9.7764
25 2.0000 -0.340519 -9.2660
26 2.0000 -0.336856 -9.1663
27 2.0000 -0.320792 -8.7292
28 2.0000 -0.312608 -8.5065
29 2.0000 -0.283869 -7.7245
30 2.0000 -0.270428 -7.3587
31 2.0000 -0.243351 -6.6219
32 2.0000 -0.208482 -5.6731
33 2.0000 -0.166402 -4.5280
34 0.0000 -0.094961 -2.5840
35 0.0000 -0.018196 -0.4951
36 0.0000 -0.000448 -0.0122
37 0.0000 0.072413 1.9705
38 0.0000 0.082511 2.2452
39 0.0000 0.088077 2.3967
40 0.0000 0.102746 2.7958
41 0.0000 0.109982 2.9928
42 0.0000 0.122126 3.3232
43 0.0000 0.131283 3.5724
44 0.0000 0.141900 3.8613
45 0.0000 0.154913 4.2154
46 0.0000 0.161096 4.3836
47 0.0000 0.186371 5.0714
48 0.0000 0.210364 5.7243
49 0.0000 0.216500 5.8913
50 0.0000 0.251199 6.8355
51 0.0000 0.272715 7.4210
52 0.0000 0.284309 7.7364
53 0.0000 0.329197 8.9579
54 0.0000 0.363328 9.8867
55 0.0000 0.388546 10.5729
56 0.0000 0.442093 12.0299
57 0.0000 0.455660 12.3991
58 0.0000 0.460713 12.5367
59 0.0000 0.480294 13.0695
60 0.0000 0.497165 13.5285
61 0.0000 0.521001 14.1771
62 0.0000 0.533920 14.5287
63 0.0000 0.536493 14.5987
64 0.0000 0.539434 14.6787
65 0.0000 0.546129 14.8609
66 0.0000 0.560920 15.2634
67 0.0000 0.574439 15.6313
68 0.0000 0.581208 15.8155
69 0.0000 0.591824 16.1043
70 0.0000 0.600348 16.3363
71 0.0000 0.606087 16.4925
72 0.0000 0.623458 16.9652
73 0.0000 0.631919 17.1954
74 0.0000 0.655525 17.8378
75 0.0000 0.665422 18.1071
76 0.0000 0.693942 18.8831
77 0.0000 0.722896 19.6710
78 0.0000 0.762812 20.7572
79 0.0000 0.783679 21.3250
80 0.0000 0.803792 21.8723
81 0.0000 0.807005 21.9597
82 0.0000 0.816701 22.2236
83 0.0000 0.820007 22.3135
84 0.0000 0.849637 23.1198
85 0.0000 0.870411 23.6851
86 0.0000 0.883802 24.0495
87 0.0000 0.899413 24.4743
88 0.0000 0.920270 25.0418
89 0.0000 0.933370 25.3983
90 0.0000 0.944378 25.6978
91 0.0000 0.962397 26.1882
92 0.0000 0.989022 26.9127
93 0.0000 1.038891 28.2697
94 0.0000 1.088311 29.6145
95 0.0000 1.109795 30.1991
96 0.0000 1.141005 31.0483
97 0.0000 1.203656 32.7531
98 0.0000 1.229706 33.4620
99 0.0000 1.274713 34.6867
100 0.0000 1.352772 36.8108
101 0.0000 1.392563 37.8936
102 0.0000 1.418030 38.5865
103 0.0000 1.471953 40.0539
104 0.0000 1.617998 44.0280
105 0.0000 1.845918 50.2300
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.324440
1 C : -0.310118
2 C : -0.133288
3 C : 0.021070
4 C : -0.137443
5 C : -0.162182
6 C : -0.183857
7 C : -0.083886
8 C : 0.054030
9 C : -0.064518
10 H : 0.182037
11 H : 0.197529
12 H : 0.150762
13 H : 0.152279
14 H : 0.144218
15 H : 0.146084
16 H : 0.157786
17 H : 0.193938
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.322574 s : 3.322574
pz : 1.038209 p : 3.001866
px : 0.948793
py : 1.014864
1 C s : 3.264109 s : 3.264109
pz : 0.987894 p : 3.046010
px : 1.016595
py : 1.041520
2 C s : 3.185393 s : 3.185393
pz : 1.018182 p : 2.947895
px : 0.966643
py : 0.963070
3 C s : 3.139914 s : 3.139914
pz : 0.963967 p : 2.839016
px : 0.967178
py : 0.907871
4 C s : 3.148797 s : 3.148797
pz : 0.981837 p : 2.988645
px : 1.002119
py : 1.004690
5 C s : 3.196796 s : 3.196796
pz : 0.984310 p : 2.965386
px : 1.016198
py : 0.964878
6 C s : 3.208739 s : 3.208739
pz : 1.011669 p : 2.975118
px : 0.974211
py : 0.989239
7 C s : 3.129729 s : 3.129729
pz : 0.981177 p : 2.954156
px : 0.966258
py : 1.006721
8 C s : 3.110727 s : 3.110727
pz : 0.958222 p : 2.835243
px : 0.939652
py : 0.937369
9 C s : 3.234678 s : 3.234678
pz : 0.983262 p : 2.829840
px : 0.917125
py : 0.929454
10 H s : 0.817963 s : 0.817963
11 H s : 0.802471 s : 0.802471
12 H s : 0.849238 s : 0.849238
13 H s : 0.847721 s : 0.847721
14 H s : 0.855782 s : 0.855782
15 H s : 0.853916 s : 0.853916
16 H s : 0.842214 s : 0.842214
17 H s : 0.806062 s : 0.806062
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.189039
1 C : -0.160782
2 C : -0.148390
3 C : -0.021486
4 C : -0.125084
5 C : -0.137548
6 C : -0.131831
7 C : -0.121732
8 C : -0.027510
9 C : -0.054346
10 H : 0.135906
11 H : 0.163358
12 H : 0.132237
13 H : 0.133766
14 H : 0.131297
15 H : 0.131776
16 H : 0.136606
17 H : 0.152802
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.964318 s : 2.964318
pz : 1.099936 p : 3.224721
px : 1.051075
py : 1.073709
1 C s : 2.921734 s : 2.921734
pz : 1.049367 p : 3.239048
px : 1.077700
py : 1.111982
2 C s : 2.950820 s : 2.950820
pz : 1.062461 p : 3.197570
px : 1.062903
py : 1.072206
3 C s : 2.911897 s : 2.911897
pz : 1.018837 p : 3.109589
px : 1.060492
py : 1.030260
4 C s : 2.934725 s : 2.934725
pz : 1.046540 p : 3.190359
px : 1.078284
py : 1.065535
5 C s : 2.938941 s : 2.938941
pz : 1.052306 p : 3.198606
px : 1.094178
py : 1.052123
6 C s : 2.939994 s : 2.939994
pz : 1.046716 p : 3.191837
px : 1.089883
py : 1.055238
7 C s : 2.931749 s : 2.931749
pz : 1.030217 p : 3.189982
px : 1.091166
py : 1.068599
8 C s : 2.896997 s : 2.896997
pz : 1.038272 p : 3.130513
px : 1.065628
py : 1.026612
9 C s : 2.926264 s : 2.926264
pz : 1.081107 p : 3.128082
px : 1.060962
py : 0.986013
10 H s : 0.864094 s : 0.864094
11 H s : 0.836642 s : 0.836642
12 H s : 0.867763 s : 0.867763
13 H s : 0.866234 s : 0.866234
14 H s : 0.868703 s : 0.868703
15 H s : 0.868224 s : 0.868224
16 H s : 0.863394 s : 0.863394
17 H s : 0.847198 s : 0.847198
*****************************
* 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 C 6.3244 6.0000 -0.3244 3.7238 3.7238 0.0000
1 C 6.3101 6.0000 -0.3101 3.7740 3.7740 -0.0000
2 C 6.1333 6.0000 -0.1333 3.7668 3.7668 0.0000
3 C 5.9789 6.0000 0.0211 4.1088 4.1088 -0.0000
4 C 6.1374 6.0000 -0.1374 3.8963 3.8963 -0.0000
5 C 6.1622 6.0000 -0.1622 3.9242 3.9242 0.0000
6 C 6.1839 6.0000 -0.1839 3.9251 3.9251 0.0000
7 C 6.0839 6.0000 -0.0839 3.8613 3.8613 -0.0000
8 C 5.9460 6.0000 0.0540 4.0454 4.0454 -0.0000
9 C 6.0645 6.0000 -0.0645 3.7183 3.7183 -0.0000
10 H 0.8180 1.0000 0.1820 0.9271 0.9271 0.0000
11 H 0.8025 1.0000 0.1975 0.9340 0.9340 -0.0000
12 H 0.8492 1.0000 0.1508 0.9380 0.9380 0.0000
13 H 0.8477 1.0000 0.1523 0.9328 0.9328 -0.0000
14 H 0.8558 1.0000 0.1442 0.9395 0.9395 0.0000
15 H 0.8539 1.0000 0.1461 0.9396 0.9396 -0.0000
16 H 0.8422 1.0000 0.1578 0.9324 0.9324 0.0000
17 H 0.8061 1.0000 0.1939 0.9251 0.9251 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.7897 B( 0-C , 9-C ) : 1.0357 B( 0-C , 10-H ) : 0.9099
B( 0-C , 17-H ) : 0.9057 B( 1-C , 2-C ) : 1.0644 B( 1-C , 9-C ) : 0.9191
B( 1-C , 11-H ) : 0.8959 B( 2-C , 3-C ) : 1.5360 B( 2-C , 9-C ) : 0.1203
B( 2-C , 12-H ) : 0.9210 B( 3-C , 4-C ) : 1.2218 B( 3-C , 8-C ) : 1.1695
B( 4-C , 5-C ) : 1.6391 B( 4-C , 13-H ) : 0.9109 B( 5-C , 6-C ) : 1.2413
B( 5-C , 14-H ) : 0.9185 B( 6-C , 7-C ) : 1.5941 B( 6-C , 9-C ) : 0.1022
B( 6-C , 15-H ) : 0.9187 B( 7-C , 8-C ) : 1.2601 B( 7-C , 16-H ) : 0.9132
B( 8-C , 9-C ) : 1.4890
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 33 sec
Total time .... 93.403 sec
Sum of individual times .... 93.373 sec (100.0%)
Fock matrix formation .... 89.831 sec ( 96.2%)
Coulomb formation .... 82.107 sec ( 91.4% of F)
XC integration .... 7.596 sec ( 8.5% of F)
Basis function eval. .... 4.756 sec ( 62.6% of XC)
Density eval. .... 1.281 sec ( 16.9% of XC)
XC-Functional eval. .... 0.381 sec ( 5.0% of XC)
XC-Potential eval. .... 0.989 sec ( 13.0% of XC)
Diagonalization .... 0.032 sec ( 0.0%)
Density matrix formation .... 0.006 sec ( 0.0%)
Population analysis .... 0.007 sec ( 0.0%)
Initial guess .... 0.011 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.010 sec ( 0.0%)
DIIS solution .... 0.011 sec ( 0.0%)
SOSCF solution .... 0.032 sec ( 0.0%)
Grid generation .... 3.442 sec ( 3.7%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -382.110047632469
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... azu_opt_DFT.oinp.gbw
Electron density file ... azu_opt_DFT.oinp.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.62905 -0.92892 0.19972
Nuclear contribution : -0.91608 1.14167 -0.18093
-----------------------------------------
Total Dipole Moment : -0.28703 0.21275 0.01880
-----------------------------------------
Magnitude (a.u.) : 0.35777
Magnitude (Debye) : 0.90938
Timings for individual modules:
Sum of individual times ... 93.855 sec (= 1.564 min)
GTO integral calculation ... 0.416 sec (= 0.007 min) 0.4 %
SCF iterations ... 93.439 sec (= 1.557 min) 99.6 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 34 seconds 79 msec
In [117]:
%%bash
grep "Total Energy" *_orca.log
azu_DFT_orca.log:Total Energy : -382.11004763 Eh -10397.74301 eV azu_HF_orca.log:Total Energy : -383.03368689 Eh -10422.87651 eV nap_DFT_orca.log:Total Energy : -382.25558620 Eh -10401.70331 eV nap_HF_orca.log:Total Energy : -383.22011111 Eh -10427.94937 eV
In [118]:
table = pd.DataFrame(data={'HF':[-383.22, -383.03, 0.18, 116.5], 'DFT':[-382.26, -382.11, 0.15, 92]},
index=['E Naphthalene', 'E Azulene', 'ΔE , Hartree', 'ΔE, kCal/mol'])
table.T
Out[118]:
| E Naphthalene | E Azulene | ΔE , Hartree | ΔE, kCal/mol | |
|---|---|---|---|---|
| DFT | -382.26 | -382.11 | 0.15 | 92.0 |
| HF | -383.22 | -383.03 | 0.18 | 116.5 |
А такие значения получаются, если не выставлять шаги в .make3D(). Золотую середину найти не получилось.
In [119]:
table = pd.DataFrame(data={'HF':[-383.22015, -383.22018, 0.00003, 0.02], 'DFT':[-382.25559, -382.25559, 0, 0]},
index=['E Naphthalene', 'E Azulene', 'ΔE , Hartree', 'ΔE, kCal/mol'])
table.T
Out[119]:
| E Naphthalene | E Azulene | ΔE , Hartree | ΔE, kCal/mol | |
|---|---|---|---|---|
| DFT | -382.25559 | -382.25559 | 0.00000 | 0.00 |
| HF | -383.22015 | -383.22018 | 0.00003 | 0.02 |
Все результаты получились далеки от энергии изомеризации нафталина в азулен (35.3±2.2 kCal/mol), поэтому нельзя сказать, какой метод лучше.