From 827f7b22d0f3478b84eaa508a7aafc739f22b6b8 Mon Sep 17 00:00:00 2001
From: "rosendo.valero" <rosendo.valero@gmail.com>
Date: Fri, 29 Jan 2016 18:49:00 +0100
Subject: [PATCH] First version of Gaussian parser including geometry
---
parser/parser-gaussian/parser_gaussian.py | 75 +-
test/examples/Al.inp | 11 +
test/examples/Al.out | 264 ++++
test/examples/ZnO10pbe.dat | 29 +
test/examples/ZnO10pbe.out | 1427 +++++++++++++++++++++
5 files changed, 1789 insertions(+), 17 deletions(-)
create mode 100644 test/examples/Al.inp
create mode 100644 test/examples/Al.out
create mode 100644 test/examples/ZnO10pbe.dat
create mode 100644 test/examples/ZnO10pbe.out
diff --git a/parser/parser-gaussian/parser_gaussian.py b/parser/parser-gaussian/parser_gaussian.py
index cce2f8e..96c8a93 100644
--- a/parser/parser-gaussian/parser_gaussian.py
+++ b/parser/parser-gaussian/parser_gaussian.py
@@ -1,7 +1,9 @@
import setup_paths
from nomadcore.simple_parser import mainFunction, SimpleMatcher as SM
from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
-import os, sys, json
+from nomadcore.caching_backend import CachingLevel
+import os, sys, json, logging
+import numpy as np
# description of the input
mainFileDescription = SM(
@@ -10,14 +12,40 @@ mainFileDescription = SM(
startReStr = "",
subMatchers = [
SM(name = 'newRun',
- startReStr = r"\s*# SampleParser #\s*",
+ startReStr = r"\s*Entering Link 1 ",
repeats = True,
required = True,
forwardMatch = True,
- sections = ['section_run'],
+ sections = ['section_run','section_method'],
subMatchers = [
SM(name = 'header',
- startReStr = r"\s*# SampleParser #\s*")
+ startReStr = r"\s*Entering Link 1 ",
+ subMatchers = [
+ SM(r"\s*Cite this work as:"),
+ SM(r"\s*Gaussian [0-9]+, Revision [A-Za-z0-9.]*,"),
+ SM(r"\s\*\*\*\*\*\*\*\*\*\*\*\**"),
+ SM(r"\s*(?P<program_name>Gaussian)\s*(?P<program_version>[0-9]*:\s.*)")
+ ]
+ ),
+ SM(name = 'globalparams',
+ startReStr = r"\s*%\w*=",
+ subFlags = SM.SubFlags.Unordered,
+ forwardMatch = True,
+ subMatchers = [
+ SM(r"\s*%[Cc]hk=(?P<gaussian_chk_file>[A-Za-z0-9.]*)"),
+ SM(r"\s*%[Mm]em=(?P<gaussian_memory>[A-Za-z0-9.]*)"),
+ SM(r"\s*%[Nn][Pp]roc=(?P<gaussian_number_of_processors>[A-Za-z0-9.]*)"),
+ ]
+ ),
+ SM(name = 'geometry_charge_multiplicity',
+ sections = ['section_system_description','gaussian_section_geometry'],
+ startReStr = r"\s*Symbolic Z-matrix:",
+ subMatchers = [
+ SM(r"\s*Charge =\s*(?P<total_charge>[-+0-9]+) Multiplicity =\s*(?P<target_multiplicity>[0-9]+)"),
+ SM(r"\s*(?P<gaussian_atom_label>\w+)\s+(?P<gaussian_atom_x_coord__angstrom>[-+0-9EeDd.]+)\s+(?P<gaussian_atom_y_coord__angstrom>[-+0-9EeDd.]+)\s+(?P<gaussian_atom_z_coord__angstrom>[-+0-9EeDd.]+)",
+ repeats = True)
+ ]),
+ SM(r"\s*NAtoms=")
])
])
@@ -33,23 +61,36 @@ parserInfo = {
class GaussianParserContext(object):
"""main place to keep the parser status, open ancillary files,..."""
def __init__(self):
- self.scfIterNr = 0
+ pass
- # just examples, you probably want to remove the following two triggers
+ def startedParsing(self, path, parser):
+ self.parser = parser
- def onClose_section_single_configuration_calculation(self, backend, gIndex, section):
- """trigger called when section_single_configuration_calculation is closed"""
- #backend.addValue("", self.scfIterNr)
- logging.getLogger("nomadcore.parsing").info("closing section_single_configuration_calculation gIndex %d %s", gIndex, section.simpleValues)
- self.scfIterNr = 0
-
- def onClose_section_scf_iteration(self, backend, gIndex, section):
- """trigger called when section_scf_iteration is closed"""
- logging.getLogger("nomadcore.parsing").info("closing section_scf_iteration bla gIndex %d %s", gIndex, section.simpleValues)
- self.scfIterNr += 1
+ def onClose_gaussian_section_geometry(self, backend, gIndex, section):
+ xCoord = section["gaussian_atom_x_coord"]
+ yCoord = section["gaussian_atom_y_coord"]
+ zCoord = section["gaussian_atom_z_coord"]
+ labels = section["gaussian_atom_label"]
+ logging.error("x:%s",xCoord)
+ logging.error("y:%s",yCoord)
+ logging.error("z:%s",zCoord)
+ logging.error("labels:%s",labels)
+ atom_positions = np.zeros((len(xCoord),3), dtype=float)
+ for i in range(len(xCoord)):
+ atom_positions[i,0] = xCoord[i]
+ atom_positions[i,1] = yCoord[i]
+ atom_positions[i,2] = zCoord[i]
+ backend.addArrayValues("atom_position", atom_positions)
+ backend.addValue("atom_label", labels)
# which values to cache or forward (mapping meta name -> CachingLevel)
-cachingLevelForMetaName = {}
+cachingLevelForMetaName = {
+ "gaussian_atom_x_coord": CachingLevel.Cache,
+ "gaussian_atom_y_coord": CachingLevel.Cache,
+ "gaussian_atom_z_coord": CachingLevel.Cache,
+ "gaussian_atom_label": CachingLevel.Cache,
+ "gaussian_section_geometry": CachingLevel.Ignore,
+}
if __name__ == "__main__":
mainFunction(mainFileDescription, metaInfoEnv, parserInfo,
diff --git a/test/examples/Al.inp b/test/examples/Al.inp
new file mode 100644
index 0000000..ee22a7e
--- /dev/null
+++ b/test/examples/Al.inp
@@ -0,0 +1,11 @@
+%mem=24000000
+#B1B95/6-31G**
+
+atom calc
+casno=7429905
+method=55
+basis=3
+
+0 2
+Al
+
diff --git a/test/examples/Al.out b/test/examples/Al.out
new file mode 100644
index 0000000..b98bc25
--- /dev/null
+++ b/test/examples/Al.out
@@ -0,0 +1,264 @@
+ Entering Gaussian System, Link 0=g09
+ Initial command:
+ /usr/local/gaussian/g09.b01.em64t.linda/g09/l1.exe /tmp/rdj3/g09-29284/Gau-18735.inp -scrdir=/tmp/rdj3/g09-29284/
+ Entering Link 1 = /usr/local/gaussian/g09.b01.em64t.linda/g09/l1.exe PID= 18736.
+
+ Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010,
+ Gaussian, Inc. All Rights Reserved.
+
+ This is part of the Gaussian(R) 09 program. It is based on
+ the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+
+ The following legend is applicable only to US Government
+ contracts under FAR:
+
+ RESTRICTED RIGHTS LEGEND
+
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+
+
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc. The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program. By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+
+
+ Cite this work as:
+ Gaussian 09, Revision B.01,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
+ M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
+ G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
+ A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
+ M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
+ Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
+ J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
+ K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
+ K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
+ M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
+ V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
+ O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
+ R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
+ P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
+ O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
+ and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
+
+ ******************************************
+ Gaussian 09: EM64L-G09RevB.01 12-Aug-2010
+ 9-Mar-2012
+ ******************************************
+ %NProc=8
+ Will use up to 8 processors via shared memory.
+ %mem=424000000
+ ---------------------------------------------------------
+ #B3LYP/aug-cc-pVTZ scf=verytight integral(grid=ultrafine)
+ ---------------------------------------------------------
+ 1/38=1/1;
+ 2/12=2,17=6,18=5,40=1/2;
+ 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3;
+ 4//1;
+ 5/5=2,17=3,38=5/2;
+ 6/7=2,8=2,9=2,10=2,28=1/1;
+ 99/5=1,9=1/99;
+ ----------------------------------------------------------------------
+ al- Aluminum atom anion casno=7429905 state=1 config=1 method=2 basis=
+ 20
+ ----------------------------------------------------------------------
+ Symbolic Z-matrix:
+ Charge = -1 Multiplicity = 1
+ AL 0. 0. 0.
+
+ Input orientation:
+ ---------------------------------------------------------------------
+ Center Atomic Atomic Coordinates (Angstroms)
+ Number Number Type X Y Z
+ ---------------------------------------------------------------------
+ 1 13 0 0.000000 0.000000 0.000000
+ ---------------------------------------------------------------------
+ Stoichiometry Al(1-)
+ Framework group OH[O(Al)]
+ Deg. of freedom 0
+ Full point group OH NOp 48
+ Largest Abelian subgroup D2H NOp 8
+ Largest concise Abelian subgroup C1 NOp 1
+ Standard orientation:
+ ---------------------------------------------------------------------
+ Center Atomic Atomic Coordinates (Angstroms)
+ Number Number Type X Y Z
+ ---------------------------------------------------------------------
+ 1 13 0 0.000000 0.000000 0.000000
+ ---------------------------------------------------------------------
+ Standard basis: Aug-CC-pVTZ (5D, 7F)
+ There are 12 symmetry adapted basis functions of AG symmetry.
+ There are 3 symmetry adapted basis functions of B1G symmetry.
+ There are 3 symmetry adapted basis functions of B2G symmetry.
+ There are 3 symmetry adapted basis functions of B3G symmetry.
+ There are 2 symmetry adapted basis functions of AU symmetry.
+ There are 9 symmetry adapted basis functions of B1U symmetry.
+ There are 9 symmetry adapted basis functions of B2U symmetry.
+ There are 9 symmetry adapted basis functions of B3U symmetry.
+ Integral buffers will be 131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ 50 basis functions, 115 primitive gaussians, 59 cartesian basis functions
+ 7 alpha electrons 7 beta electrons
+ nuclear repulsion energy 0.0000000000 Hartrees.
+ NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F
+ One-electron integrals computed using PRISM.
+ NBasis= 50 RedAO= T NBF= 12 3 3 3 2 9 9 9
+ NBsUse= 50 1.00D-06 NBFU= 12 3 3 3 2 9 9 9
+ Harris functional with IExCor= 402 diagonalized for initial guess.
+ ExpMin= 1.46D-02 ExpMax= 2.06D+05 ExpMxC= 1.99D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
+ HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1
+ ScaDFX= 1.000000 1.000000 1.000000 1.000000
+ FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
+ NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+ Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
+ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
+ I1Cent= 4 NGrid= 0.
+ Petite list used in FoFCou.
+ Initial guess orbital symmetries:
+ Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U)
+ Virtual (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G)
+ (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T1U)
+ (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U)
+ (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U)
+ (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) (T1U)
+ (T1U) (T1U)
+ Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on energy=1.00D-06.
+ No special actions if energy rises.
+ Keep R1 ints in memory in canonical form, NReq=3559651.
+ Density matrix breaks symmetry, PCut= 1.00D-04
+ Density has only Abelian symmetry.
+ Density matrix breaks symmetry, PCut= 1.00D-04
+ Density has only Abelian symmetry.
+ Density matrix breaks symmetry, PCut= 1.00D-04
+ Density has only Abelian symmetry.
+ Density matrix breaks symmetry, PCut= 1.00D-04
+ Density has only Abelian symmetry.
+ Density matrix breaks symmetry, PCut= 1.00D-04
+ Density has only Abelian symmetry.
+ Density matrix breaks symmetry, PCut= 1.00D-04
+ Density has only Abelian symmetry.
+ Density matrix breaks symmetry, PCut= 1.00D-04
+ Density has only Abelian symmetry.
+ Density matrix breaks symmetry, PCut= 1.00D-04
+ Density has only Abelian symmetry.
+ Density matrix breaks symmetry, PCut= 1.00D-04
+ Density has only Abelian symmetry.
+ Density matrix breaks symmetry, PCut= 1.00D-04
+ Density has only Abelian symmetry.
+ SCF Done: E(RB3LYP) = -242.389700912 A.U. after 9 cycles
+ Convg = 0.7910D-09 -V/T = 2.0034
+
+ **********************************************************************
+
+ Population analysis using the SCF density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+ Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (?B)
+ Virtual (?B) (?B) (?A) (?B) (?B) (?B) (?C) (?C) (?C) (?A)
+ (?A) (?C) (?A) (?C) (?C) (?A) (?B) (?B) (?B) (?A)
+ (?B) (A2U) (?B) (?B) (?B) (?B) (?B) (T2G) (?A)
+ (T2G) (T2G) (?A) (?B) (?B) (?B) (A2U) (?B) (?B)
+ (?B) (A1G) (T1U) (T1U) (T1U)
+ Unable to determine electronic state: an orbital has unidentified symmetry.
+ Alpha occ. eigenvalues -- -55.90858 -3.98439 -2.53890 -2.53890 -2.53183
+ Alpha occ. eigenvalues -- -0.14707 0.04154
+ Alpha virt. eigenvalues -- 0.06873 0.06873 0.11144 0.11276 0.11649
+ Alpha virt. eigenvalues -- 0.11649 0.16553 0.16553 0.17309 0.17313
+ Alpha virt. eigenvalues -- 0.17442 0.36907 0.36908 0.37273 0.37273
+ Alpha virt. eigenvalues -- 0.37387 0.37412 0.37412 0.37996 0.38088
+ Alpha virt. eigenvalues -- 0.39755 0.39755 0.39994 0.39994 0.40534
+ Alpha virt. eigenvalues -- 0.40534 0.40628 0.91783 0.91783 0.92696
+ Alpha virt. eigenvalues -- 0.92696 0.93384 1.04866 1.04866 1.05411
+ Alpha virt. eigenvalues -- 1.05411 1.06226 1.06226 1.06431 1.75528
+ Alpha virt. eigenvalues -- 2.11663 2.11663 2.13025
+ Condensed to atoms (all electrons):
+ 1
+ 1 Al 14.000000
+ Mulliken atomic charges:
+ 1
+ 1 Al -1.000000
+ Sum of Mulliken atomic charges = -1.00000
+ Mulliken charges with hydrogens summed into heavy atoms:
+ 1
+ 1 Al -1.000000
+ Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000
+ Electronic spatial extent (au): <R**2>= 89.8727
+ Charge= -1.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+ X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
+ Quadrupole moment (field-independent basis, Debye-Ang):
+ XX= -28.0764 YY= -28.0764 ZZ= -64.7292
+ XY= 0.0000 XZ= 0.0000 YZ= 0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+ XX= 12.2176 YY= 12.2176 ZZ= -24.4352
+ XY= 0.0000 XZ= 0.0000 YZ= 0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+ XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
+ XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
+ YYZ= 0.0000 XYZ= 0.0000
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX= -210.4685 YYYY= -210.4685 ZZZZ= -964.4363 XXXY= 0.0000
+ XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
+ ZZZY= 0.0000 XXYY= -70.1562 XXZZ= -196.7924 YYZZ= -196.7924
+ XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
+ N-N= 0.000000000000D+00 E-N=-5.803947170106D+02 KE= 2.415679408169D+02
+ Symmetry AG KE= 1.819256577668D+02
+ Symmetry B1G KE= 0.000000000000D+00
+ Symmetry B2G KE= 0.000000000000D+00
+ Symmetry B3G KE= 0.000000000000D+00
+ Symmetry AU KE= 0.000000000000D+00
+ Symmetry B1U KE= 2.039512239737D+01
+ Symmetry B2U KE= 1.962358032638D+01
+ Symmetry B3U KE= 1.962358032638D+01
+ 1\1\GINC-N233\SP\RB3LYP\Aug-CC-pVTZ\Al1(1-)\RDJ3\09-Mar-2012\0\\#B3LYP
+ /aug-cc-pVTZ scf=verytight integral(grid=ultrafine)\\al- Aluminum atom
+ anion casno=7429905 state=1 config=1 method=2 basis=20\\-1,1\Al,0,0.,
+ 0.,0.\\Version=EM64L-G09RevB.01\HF=-242.3897009\RMSD=7.910e-10\Dipole=
+ 0.,0.,0.\Quadrupole=-18.1669729,9.0834864,9.0834864,0.,0.,0.\PG=OH [O(
+ Al1)]\\@
+
+
+ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM
+ IS ONE THAT HAS
+ ONLY UNOBSERVED
+ BUGS.
+ Job cpu time: 0 days 0 hours 0 minutes 18.6 seconds.
+ File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
+ Normal termination of Gaussian 09 at Fri Mar 9 14:47:52 2012.
+
diff --git a/test/examples/ZnO10pbe.dat b/test/examples/ZnO10pbe.dat
new file mode 100644
index 0000000..3584809
--- /dev/null
+++ b/test/examples/ZnO10pbe.dat
@@ -0,0 +1,29 @@
+%chk=ZnO10pbe
+%mem=1500mb
+%nproc=12
+#p pbepbe/6-31G* td(singlets,nstates=10)
+
+ZnO 10
+
+0 1
+O 3.25422625 1.27930585 -2.54529614
+Zn 2.24859735 -0.44790645 -2.74547013
+O 3.22448354 -2.01425234 -3.19002709
+Zn 3.40374636 -1.80554341 -5.20959503
+O 5.25270943 -2.29560427 -5.24774549
+Zn 5.99419054 -0.54286846 -5.22935256
+O 6.28848283 -0.42881245 -3.16157625
+Zn 5.12324614 -1.93265943 -3.19033674
+Zn 4.96040891 0.94341796 -3.28777063
+O 5.13698492 1.15172617 -5.30695890
+Zn 0.60201850 -0.16611529 -5.28308763
+O 2.30611968 -0.50267796 -6.02913818
+Zn 3.31139087 1.22419605 -5.82287052
+O -0.72661336 1.20584185 -5.41057105
+Zn -0.43367086 1.32094499 -3.34238586
+O 0.42394706 -0.37365245 -3.26432151
+Zn 2.15599088 2.58444037 -3.36102890
+O 0.30716576 3.07376050 -3.32446397
+Zn 0.43812201 2.71026983 -5.38146546
+O 2.33665319 2.79214294 -5.38100795
+
diff --git a/test/examples/ZnO10pbe.out b/test/examples/ZnO10pbe.out
new file mode 100644
index 0000000..cde48c8
--- /dev/null
+++ b/test/examples/ZnO10pbe.out
@@ -0,0 +1,1427 @@
+ Entering Gaussian System, Link 0=g09
+ Initial command:
+ /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/work/g4rosendo/Gau-24710.inp" -scrdir="/work/g4rosendo/"
+ Entering Link 1 = /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe PID= 24711.
+
+ Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
+ Gaussian, Inc. All Rights Reserved.
+
+ This is part of the Gaussian(R) 09 program. It is based on
+ the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+
+ The following legend is applicable only to US Government
+ contracts under FAR:
+
+ RESTRICTED RIGHTS LEGEND
+
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+
+
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc. The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program. By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+
+
+ Cite this work as:
+ Gaussian 09, Revision D.01,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
+ M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
+ G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
+ A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
+ M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
+ Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
+ J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
+ K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
+ K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
+ M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
+ V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
+ O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
+ R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
+ P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
+ O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
+ and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
+
+ ******************************************
+ Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
+ 23-Nov-2015
+ ******************************************
+ %chk=ZnO10pbe
+ %mem=1500mb
+ %nproc=12
+ Will use up to 12 processors via shared memory.
+ ----------------------------------------
+ #p pbepbe/6-31G* td(singlets,nstates=10)
+ ----------------------------------------
+ 1/38=1/1;
+ 2/12=2,17=6,18=5,40=1/2;
+ 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,74=1009/1,2,8,3;
+ 4//1;
+ 5/5=2,38=5/2;
+ 8/6=1,10=2,108=10/1;
+ 9/41=10,42=1,48=1,70=2/14;
+ 6/7=2,8=2,9=2,10=2/1;
+ 99/5=1,9=1/99;
+ Leave Link 1 at Mon Nov 23 17:00:44 2015, MaxMem= 196608000 cpu: 1.0
+ (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe)
+ ------
+ ZnO 10
+ ------
+ Symbolic Z-matrix:
+ Charge = 0 Multiplicity = 1
+ O 3.25423 1.27931 -2.5453
+ Zn 2.2486 -0.44791 -2.74547
+ O 3.22448 -2.01425 -3.19003
+ Zn 3.40375 -1.80554 -5.2096
+ O 5.25271 -2.2956 -5.24775
+ Zn 5.99419 -0.54287 -5.22935
+ O 6.28848 -0.42881 -3.16158
+ Zn 5.12325 -1.93266 -3.19034
+ Zn 4.96041 0.94342 -3.28777
+ O 5.13698 1.15173 -5.30696
+ Zn 0.60202 -0.16612 -5.28309
+ O 2.30612 -0.50268 -6.02914
+ Zn 3.31139 1.2242 -5.82287
+ O -0.72661 1.20584 -5.41057
+ Zn -0.43367 1.32094 -3.34239
+ O 0.42395 -0.37365 -3.26432
+ Zn 2.15599 2.58444 -3.36103
+ O 0.30717 3.07376 -3.32446
+ Zn 0.43812 2.71027 -5.38147
+ O 2.33665 2.79214 -5.38101
+
+ NAtoms= 20 NQM= 20 NQMF= 0 NMMI= 0 NMMIF= 0
+ NMic= 0 NMicF= 0.
+ Isotopes and Nuclear Properties:
+ (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
+ in nuclear magnetons)
+
+ Atom 1 2 3 4 5 6 7 8 9 10
+ IAtWgt= 16 64 16 64 16 64 16 64 64 16
+ AtmWgt= 15.9949146 63.9291454 15.9949146 63.9291454 15.9949146 63.9291454 15.9949146 63.9291454 63.9291454 15.9949146
+ NucSpn= 0 0 0 0 0 0 0 0 0 0
+ AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
+ NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
+ NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
+ AtZNuc= 8.0000000 30.0000000 8.0000000 30.0000000 8.0000000 30.0000000 8.0000000 30.0000000 30.0000000 8.0000000
+
+ Atom 11 12 13 14 15 16 17 18 19 20
+ IAtWgt= 64 16 64 16 64 16 64 16 64 16
+ AtmWgt= 63.9291454 15.9949146 63.9291454 15.9949146 63.9291454 15.9949146 63.9291454 15.9949146 63.9291454 15.9949146
+ NucSpn= 0 0 0 0 0 0 0 0 0 0
+ AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
+ NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
+ NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
+ AtZNuc= 30.0000000 8.0000000 30.0000000 8.0000000 30.0000000 8.0000000 30.0000000 8.0000000 30.0000000 8.0000000
+ Leave Link 101 at Mon Nov 23 17:00:44 2015, MaxMem= 196608000 cpu: 1.4
+ (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l202.exe)
+ Input orientation:
+ ---------------------------------------------------------------------
+ Center Atomic Atomic Coordinates (Angstroms)
+ Number Number Type X Y Z
+ ---------------------------------------------------------------------
+ 1 8 0 3.254226 1.279306 -2.545296
+ 2 30 0 2.248597 -0.447906 -2.745470
+ 3 8 0 3.224484 -2.014252 -3.190027
+ 4 30 0 3.403746 -1.805543 -5.209595
+ 5 8 0 5.252709 -2.295604 -5.247745
+ 6 30 0 5.994191 -0.542868 -5.229353
+ 7 8 0 6.288483 -0.428812 -3.161576
+ 8 30 0 5.123246 -1.932659 -3.190337
+ 9 30 0 4.960409 0.943418 -3.287771
+ 10 8 0 5.136985 1.151726 -5.306959
+ 11 30 0 0.602019 -0.166115 -5.283088
+ 12 8 0 2.306120 -0.502678 -6.029138
+ 13 30 0 3.311391 1.224196 -5.822871
+ 14 8 0 -0.726613 1.205842 -5.410571
+ 15 30 0 -0.433671 1.320945 -3.342386
+ 16 8 0 0.423947 -0.373652 -3.264322
+ 17 30 0 2.155991 2.584440 -3.361029
+ 18 8 0 0.307166 3.073761 -3.324464
+ 19 30 0 0.438122 2.710270 -5.381465
+ 20 8 0 2.336653 2.792143 -5.381008
+ ---------------------------------------------------------------------
+ Distance matrix (angstroms):
+ 1 2 3 4 5
+ 1 O 0.000000
+ 2 Zn 2.008637 0.000000
+ 3 O 3.356201 1.898269 0.000000
+ 4 Zn 4.078865 3.041292 2.038222 0.000000
+ 5 O 4.906847 4.324356 2.902941 1.913186 0.000000
+ 6 Zn 4.246396 4.495348 3.741002 2.881864 1.903212
+ 7 O 3.536125 4.061303 3.450003 3.796245 2.984936
+ 8 Zn 3.771741 3.265885 1.900515 2.655229 2.093184
+ 9 Zn 1.890806 3.095771 3.430861 3.697756 3.797131
+ 10 O 3.344823 4.178855 4.261746 3.429146 3.449781
+ 11 Zn 4.076635 3.038113 3.830644 3.246969 5.115164
+ 12 O 4.026354 3.284629 3.344967 1.890474 3.536602
+ 13 Zn 3.278536 3.660034 4.174562 3.092565 4.060601
+ 14 O 4.905332 4.323138 5.559765 5.115536 6.931013
+ 15 Zn 3.773284 3.267982 4.952661 5.290290 7.003195
+ 16 O 3.355555 1.898439 3.246551 3.835832 5.562806
+ 17 Zn 1.890745 3.095580 4.724288 4.924028 6.079819
+ 18 O 3.537278 4.062823 5.866574 6.078662 7.549006
+ 19 Zn 4.245228 4.494482 5.906549 5.405279 6.946719
+ 20 O 3.342436 4.177527 5.356312 4.723006 5.865690
+ 6 7 8 9 10
+ 6 Zn 0.000000
+ 7 O 2.091726 0.000000
+ 8 Zn 2.616801 1.902672 0.000000
+ 9 Zn 2.654711 1.913824 2.882331 0.000000
+ 10 O 1.900651 2.902881 3.740817 2.037570 0.000000
+ 11 Zn 5.405585 6.075006 5.285999 4.920155 4.722626
+ 12 O 3.774008 4.907910 4.247334 4.080630 3.357439
+ 13 Zn 3.266833 4.321805 4.492081 3.037240 1.898476
+ 14 O 6.946944 7.545969 7.000035 6.075967 5.864763
+ 15 Zn 6.953549 6.948503 6.441148 5.407551 5.909348
+ 16 O 5.909111 5.865695 4.951706 4.723845 5.358346
+ 17 Zn 5.291736 5.118297 5.407211 3.250090 3.837400
+ 18 O 7.003632 6.933304 6.948155 5.117849 5.563421
+ 19 Zn 6.440182 7.000605 6.950412 5.287381 4.951154
+ 20 O 4.952058 5.560341 5.906598 3.831908 3.246276
+ 11 12 13 14 15
+ 11 Zn 0.000000
+ 12 O 1.890457 0.000000
+ 13 Zn 3.092738 2.008783 0.000000
+ 14 O 1.914101 3.535412 4.059040 0.000000
+ 15 Zn 2.655245 4.248610 4.493067 2.091998 0.000000
+ 16 O 2.037203 3.347153 4.175718 2.902581 1.900858
+ 17 Zn 3.697931 4.083093 3.040704 3.796125 2.881513
+ 18 O 3.797360 4.909378 4.322996 2.984906 1.903030
+ 19 Zn 2.882730 3.772523 3.264801 1.902829 2.616886
+ 20 O 3.430720 3.358102 1.898371 3.449758 3.741002
+ 16 17 18 19 20
+ 16 O 0.000000
+ 17 Zn 3.429233 0.000000
+ 18 O 3.449915 1.912832 0.000000
+ 19 Zn 3.740732 2.655009 2.092972 0.000000
+ 20 O 4.261580 2.038650 2.903016 1.900296 0.000000
+ Stoichiometry O10Zn10
+ Framework group C1[X(O10Zn10)]
+ Deg. of freedom 54
+ Full point group C1 NOp 1
+ Largest Abelian subgroup C1 NOp 1
+ Largest concise Abelian subgroup C1 NOp 1
+ Standard orientation:
+ ---------------------------------------------------------------------
+ Center Atomic Atomic Coordinates (Angstroms)
+ Number Number Type X Y Z
+ ---------------------------------------------------------------------
+ 1 8 0 -0.000734 0.864150 1.816326
+ 2 30 0 -0.000417 -1.111812 1.455499
+ 3 8 0 1.622447 -1.928655 0.905496
+ 4 30 0 1.624848 -1.495870 -1.086247
+ 5 8 0 3.466647 -0.979626 -1.125596
+ 6 30 0 3.221338 0.899462 -0.949335
+ 7 8 0 3.465548 0.979375 1.126548
+ 8 30 0 3.219307 -0.899145 0.951365
+ 9 30 0 1.623676 1.497522 1.084697
+ 10 8 0 1.623969 1.928575 -0.906756
+ 11 30 0 -1.622120 -1.496989 -1.084550
+ 12 8 0 0.000752 -0.864960 -1.819840
+ 13 30 0 0.000438 1.110039 -1.452976
+ 14 8 0 -3.464366 -0.979255 -1.127718
+ 15 30 0 -3.221840 -0.899157 0.948629
+ 16 8 0 -1.624103 -1.928101 0.906515
+ 17 30 0 -1.626413 1.496394 1.086702
+ 18 8 0 -3.467756 0.979712 1.124414
+ 19 30 0 -3.218843 0.899483 -0.952154
+ 20 8 0 -1.622306 1.929055 -0.905504
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ): 0.2194629 0.0952492 0.0914800
+ Leave Link 202 at Mon Nov 23 17:00:44 2015, MaxMem= 196608000 cpu: 0.5
+ (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l301.exe)
+ Standard basis: 6-31G(d) (6D, 7F)
+ Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
+ There are 540 symmetry adapted cartesian basis functions of A symmetry.
+ There are 510 symmetry adapted basis functions of A symmetry.
+ 510 basis functions, 1320 primitive gaussians, 540 cartesian basis functions
+ 190 alpha electrons 190 beta electrons
+ nuclear repulsion energy 10193.3392886135 Hartrees.
+ IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
+ ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
+ IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
+ NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
+ Integral buffers will be 131072 words long.
+ Regular integral format.
+ Two-electron integral symmetry is turned on.
+ Leave Link 301 at Mon Nov 23 17:00:44 2015, MaxMem= 196608000 cpu: 1.2
+ (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l302.exe)
+ NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
+ NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
+ One-electron integrals computed using PRISM.
+ NBasis= 510 RedAO= T EigKep= 1.05D-03 NBF= 510
+ NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510
+ Precomputing XC quadrature grid using
+ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
+ Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
+ NSgBfM= 520 520 524 524 524 MxSgAt= 20 MxSgA2= 20.
+ Leave Link 302 at Mon Nov 23 17:00:45 2015, MaxMem= 196608000 cpu: 10.2
+ (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l308.exe)
+ Leave Link 308 at Mon Nov 23 17:00:46 2015, MaxMem= 196608000 cpu: 2.3
+ (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l303.exe)
+ DipDrv: MaxL=1.
+ Leave Link 303 at Mon Nov 23 17:00:46 2015, MaxMem= 196608000 cpu: 1.4
+ (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l401.exe)
+ ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
+ Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess.
+ HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
+ FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
+ NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+ wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
+ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
+ Petite list used in FoFCou.
+ Harris En= -18539.5549992387
+ JPrj=0 DoOrth=F DoCkMO=F.
+ Leave Link 401 at Mon Nov 23 17:00:48 2015, MaxMem= 196608000 cpu: 20.5
+ (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l502.exe)
+ Closed shell SCF:
+ Using DIIS extrapolation, IDIIS= 1040.
+ Integral symmetry usage will be decided dynamically.
+ IVT= 903740 IEndB= 903740 NGot= 196608000 MDV= 196013041
+ LenX= 196013041 LenY= 195720901
+ Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on energy=1.00D-06.
+ No special actions if energy rises.
+ Fock matrices will be formed incrementally for 20 cycles.
+
+ Cycle 1 Pass 1 IDiag 1:
+ FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
+ IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0.
+ FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
+ NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T
+ wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0
+ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
+ Symmetry not used in FoFCou.
+ E= -18538.0224425364
+ DIIS: error= 5.75D-02 at cycle 1 NSaved= 1.
+ NSaved= 1 IEnMin= 1 EnMin= -18538.0224425364 IErMin= 1 ErrMin= 5.75D-02
+ ErrMax= 5.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D+00 BMatP= 3.81D+00
+ IDIUse=3 WtCom= 4.25D-01 WtEn= 5.75D-01
+ Coeff-Com: 0.100D+01
+ Coeff-En: 0.100D+01
+ Coeff: 0.100D+01
+ Gap= 0.280 Goal= None Shift= 0.000
+ GapD= 0.280 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
+ Damping current iteration by 2.50D-01
+ RMSDP=2.71D-02 MaxDP=2.15D+00 OVMax= 7.92D-01
+
+ Cycle 2 Pass 1 IDiag 1:
+ RMSU= 6.77D-03 CP: 1.01D+00
+ E= -18538.3616365454 Delta-E= -0.339194008964 Rises=F Damp=T
+ DIIS: error= 4.12D-02 at cycle 2 NSaved= 2.
+ NSaved= 2 IEnMin= 2 EnMin= -18538.3616365454 IErMin= 2 ErrMin= 4.12D-02
+ ErrMax= 4.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-01 BMatP= 3.81D+00
+ IDIUse=3 WtCom= 5.88D-01 WtEn= 4.12D-01
+ Coeff-Com: -0.943D-01 0.109D+01
+ Coeff-En: 0.404D+00 0.596D+00
+ Coeff: 0.111D+00 0.889D+00
+ Gap= -0.018 Goal= None Shift= 0.000
+ RMSDP=8.14D-03 MaxDP=6.90D-01 DE=-3.39D-01 OVMax= 7.75D-01
+
+ Cycle 3 Pass 1 IDiag 1:
+ RMSU= 4.68D-03 CP: 9.66D-01 3.45D-02
+ E= -18539.7579340111 Delta-E= -1.396297465722 Rises=F Damp=F
+ DIIS: error= 3.97D-02 at cycle 3 NSaved= 3.
+ NSaved= 3 IEnMin= 3 EnMin= -18539.7579340111 IErMin= 3 ErrMin= 3.97D-02
+ ErrMax= 3.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-01 BMatP= 3.73D-01
+ IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
+ Coeff-En: 0.965D-01 0.000D+00 0.903D+00
+ Coeff: 0.965D-01 0.000D+00 0.903D+00
+ Gap= 0.227 Goal= None Shift= 0.000
+ RMSDP=7.23D-03 MaxDP=6.31D-01 DE=-1.40D+00 OVMax= 9.27D-01
+
+ Cycle 4 Pass 1 IDiag 1:
+ RMSU= 5.07D-03 CP: 1.01D+00 4.61D-01 1.23D-01
+ E= -18536.6394670897 Delta-E= 3.118466921438 Rises=F Damp=F
+ DIIS: error= 6.65D-02 at cycle 4 NSaved= 4.
+ NSaved= 4 IEnMin= 3 EnMin= -18539.7579340111 IErMin= 3 ErrMin= 3.97D-02
+ ErrMax= 6.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D+00 BMatP= 3.73D-01
+ IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
+ EnCoef did 2 forward-backward iterations
+ Coeff-En: 0.405D-01 0.000D+00 0.813D+00 0.146D+00
+ Coeff: 0.405D-01 0.000D+00 0.813D+00 0.146D+00
+ Gap= 0.001 Goal= None Shift= 0.000
+ RMSDP=4.06D-03 MaxDP=2.95D-01 DE= 3.12D+00 OVMax= 8.29D-01
+
+ Cycle 5 Pass 1 IDiag 1:
+ RMSU= 1.49D-03 CP: 9.96D-01 1.91D-01 3.40D-01 3.83D-01
+ E= -18539.7071769823 Delta-E= -3.067709892639 Rises=F Damp=F
+ DIIS: error= 4.17D-02 at cycle 5 NSaved= 5.
+ NSaved= 5 IEnMin= 3 EnMin= -18539.7579340111 IErMin= 3 ErrMin= 3.97D-02
+ ErrMax= 4.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-01 BMatP= 3.73D-01
+ IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
+ Coeff-En: 0.000D+00 0.000D+00 0.522D+00 0.000D+00 0.478D+00
+ Coeff: 0.000D+00 0.000D+00 0.522D+00 0.000D+00 0.478D+00
+ Gap= 0.074 Goal= None Shift= 0.000
+ RMSDP=2.45D-03 MaxDP=1.75D-01 DE=-3.07D+00 OVMax= 1.75D-01
+
+ Cycle 6 Pass 1 IDiag 1:
+ RMSU= 1.21D-03 CP: 9.81D-01 1.64D-01 7.38D-01 2.93D-01 4.54D-01
+ E= -18539.8836809394 Delta-E= -0.176503957078 Rises=F Damp=F
+ DIIS: error= 2.70D-02 at cycle 6 NSaved= 6.
+ NSaved= 6 IEnMin= 6 EnMin= -18539.8836809394 IErMin= 6 ErrMin= 2.70D-02
+ ErrMax= 2.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-01 BMatP= 3.73D-01
+ IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-01
+ EnCoef did 3 forward-backward iterations
+ Coeff-Com: -0.166D-01 0.337D-01 0.374D+00-0.299D-01 0.411D+00 0.228D+00
+ Coeff-En: 0.000D+00 0.000D+00 0.368D+00 0.000D+00 0.333D+00 0.298D+00
+ Coeff: -0.121D-01 0.246D-01 0.373D+00-0.218D-01 0.390D+00 0.247D+00
+ Gap= 0.078 Goal= None Shift= 0.000
+ RMSDP=1.16D-03 MaxDP=6.00D-02 DE=-1.77D-01 OVMax= 1.28D-01
+
+ Cycle 7 Pass 1 IDiag 1:
+ RMSU= 2.76D-04 CP: 9.81D-01 1.24D-01 7.09D-01 2.14D-01 5.48D-01
+ CP: 1.75D-01
+ E= -18540.1470258003 Delta-E= -0.263344860927 Rises=F Damp=F
+ DIIS: error= 3.74D-03 at cycle 7 NSaved= 7.
+ NSaved= 7 IEnMin= 7 EnMin= -18540.1470258003 IErMin= 7 ErrMin= 3.74D-03
+ ErrMax= 3.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-03 BMatP= 3.16D-01
+ IDIUse=3 WtCom= 9.63D-01 WtEn= 3.74D-02
+ Coeff-Com: -0.305D-02 0.434D-02 0.173D+00-0.196D-01 0.194D+00 0.184D+00
+ Coeff-Com: 0.468D+00
+ Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.325D-01
+ Coeff-En: 0.967D+00
+ Coeff: -0.294D-02 0.418D-02 0.166D+00-0.188D-01 0.187D+00 0.178D+00
+ Coeff: 0.487D+00
+ Gap= 0.072 Goal= None Shift= 0.000
+ RMSDP=2.47D-04 MaxDP=1.02D-02 DE=-2.63D-01 OVMax= 2.87D-02
+
+ Cycle 8 Pass 1 IDiag 1:
+ RMSU= 1.24D-04 CP: 9.81D-01 1.26D-01 7.12D-01 2.18D-01 5.39D-01
+ CP: 2.87D-01 4.14D-01
+ E= -18540.1531626301 Delta-E= -0.006136829794 Rises=F Damp=F
+ DIIS: error= 1.89D-03 at cycle 8 NSaved= 8.
+ NSaved= 8 IEnMin= 8 EnMin= -18540.1531626301 IErMin= 8 ErrMin= 1.89D-03
+ ErrMax= 1.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-03 BMatP= 9.48D-03
+ IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02
+ Coeff-Com: 0.330D-02-0.384D-02 0.187D-01-0.361D-02 0.165D-01 0.449D-01
+ Coeff-Com: 0.370D+00 0.554D+00
+ Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
+ Coeff-En: 0.214D+00 0.786D+00
+ Coeff: 0.324D-02-0.377D-02 0.184D-01-0.354D-02 0.162D-01 0.441D-01
+ Coeff: 0.367D+00 0.558D+00
+ Gap= 0.073 Goal= None Shift= 0.000
+ RMSDP=8.03D-05 MaxDP=3.15D-03 DE=-6.14D-03 OVMax= 6.76D-03
+
+ Cycle 9 Pass 1 IDiag 1:
+ RMSU= 3.55D-05 CP: 9.81D-01 1.25D-01 7.12D-01 2.16D-01 5.38D-01
+ CP: 2.63D-01 5.88D-01 6.51D-01
+ E= -18540.1542519168 Delta-E= -0.001089286681 Rises=F Damp=F
+ DIIS: error= 2.63D-04 at cycle 9 NSaved= 9.
+ NSaved= 9 IEnMin= 9 EnMin= -18540.1542519168 IErMin= 9 ErrMin= 2.63D-04
+ ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-05 BMatP= 1.87D-03
+ IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03
+ Coeff-Com: 0.303D-02-0.428D-02 0.808D-02-0.943D-04 0.320D-02 0.181D-01
+ Coeff-Com: 0.205D+00 0.338D+00 0.429D+00
+ Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
+ Coeff-En: 0.000D+00 0.000D+00 0.100D+01
+ Coeff: 0.302D-02-0.426D-02 0.806D-02-0.940D-04 0.319D-02 0.181D-01
+ Coeff: 0.204D+00 0.337D+00 0.431D+00
+ Gap= 0.073 Goal= None Shift= 0.000
+ RMSDP=2.83D-05 MaxDP=1.47D-03 DE=-1.09D-03 OVMax= 2.40D-03
+
+ Cycle 10 Pass 1 IDiag 1:
+ RMSU= 1.78D-05 CP: 9.81D-01 1.25D-01 7.12D-01 2.16D-01 5.37D-01
+ CP: 2.63D-01 6.00D-01 6.36D-01 3.97D-01
+ E= -18540.1542796678 Delta-E= -0.000027751030 Rises=F Damp=F
+ DIIS: error= 2.00D-04 at cycle 10 NSaved= 10.
+ NSaved=10 IEnMin=10 EnMin= -18540.1542796678 IErMin=10 ErrMin= 2.00D-04
+ ErrMax= 2.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-05 BMatP= 8.17D-05
+ IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03
+ Coeff-Com: 0.212D-02-0.300D-02 0.203D-02 0.396D-03-0.145D-02 0.499D-02
+ Coeff-Com: 0.906D-01 0.166D+00 0.391D+00 0.348D+00
+ Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
+ Coeff-En: 0.000D+00 0.000D+00 0.407D+00 0.593D+00
+ Coeff: 0.211D-02-0.300D-02 0.202D-02 0.395D-03-0.145D-02 0.498D-02
+ Coeff: 0.905D-01 0.165D+00 0.391D+00 0.348D+00
+ Gap= 0.073 Goal= None Shift= 0.000
+ RMSDP=1.54D-05 MaxDP=9.14D-04 DE=-2.78D-05 OVMax= 1.88D-03
+
+ Cycle 11 Pass 1 IDiag 1:
+ RMSU= 7.08D-06 CP: 9.81D-01 1.25D-01 7.12D-01 2.16D-01 5.36D-01
+ CP: 2.64D-01 6.02D-01 6.27D-01 5.02D-01 2.71D-01
+ E= -18540.1543172460 Delta-E= -0.000037578167 Rises=F Damp=F
+ DIIS: error= 7.11D-05 at cycle 11 NSaved= 11.
+ NSaved=11 IEnMin=11 EnMin= -18540.1543172460 IErMin=11 ErrMin= 7.11D-05
+ ErrMax= 7.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-06 BMatP= 5.49D-05
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: 0.131D-02-0.169D-02 0.398D-03-0.896D-04-0.125D-02 0.189D-02
+ Coeff-Com: 0.458D-01 0.905D-01 0.238D+00 0.266D+00 0.360D+00
+ Coeff: 0.131D-02-0.169D-02 0.398D-03-0.896D-04-0.125D-02 0.189D-02
+ Coeff: 0.458D-01 0.905D-01 0.238D+00 0.266D+00 0.360D+00
+ Gap= 0.073 Goal= None Shift= 0.000
+ RMSDP=5.77D-06 MaxDP=3.89D-04 DE=-3.76D-05 OVMax= 5.59D-04
+
+ Cycle 12 Pass 1 IDiag 1:
+ RMSU= 3.18D-06 CP: 9.81D-01 1.25D-01 7.12D-01 2.16D-01 5.37D-01
+ CP: 2.64D-01 6.00D-01 6.36D-01 5.26D-01 3.82D-01
+ CP: 4.37D-01
+ E= -18540.1543230120 Delta-E= -0.000005766015 Rises=F Damp=F
+ DIIS: error= 4.32D-05 at cycle 12 NSaved= 12.
+ NSaved=12 IEnMin=12 EnMin= -18540.1543230120 IErMin=12 ErrMin= 4.32D-05
+ ErrMax= 4.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 7.91D-06
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: 0.608D-03-0.772D-03 0.286D-03-0.468D-04-0.453D-03-0.488D-03
+ Coeff-Com: 0.997D-02 0.256D-01 0.834D-01 0.116D+00 0.266D+00 0.500D+00
+ Coeff: 0.608D-03-0.772D-03 0.286D-03-0.468D-04-0.453D-03-0.488D-03
+ Coeff: 0.997D-02 0.256D-01 0.834D-01 0.116D+00 0.266D+00 0.500D+00
+ Gap= 0.073 Goal= None Shift= 0.000
+ RMSDP=2.76D-06 MaxDP=2.24D-04 DE=-5.77D-06 OVMax= 1.61D-04
+
+ Cycle 13 Pass 1 IDiag 1:
+ RMSU= 8.74D-07 CP: 9.81D-01 1.25D-01 7.12D-01 2.16D-01 5.36D-01
+ CP: 2.63D-01 5.98D-01 6.39D-01 5.20D-01 3.81D-01
+ CP: 5.06D-01 4.48D-01
+ E= -18540.1543239017 Delta-E= -0.000000889657 Rises=F Damp=F
+ DIIS: error= 1.77D-05 at cycle 13 NSaved= 13.
+ NSaved=13 IEnMin=13 EnMin= -18540.1543239017 IErMin=13 ErrMin= 1.77D-05
+ ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 1.22D-06
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: 0.352D-03-0.451D-03 0.247D-03-0.145D-04-0.187D-03-0.623D-03
+ Coeff-Com: 0.188D-02 0.741D-02 0.330D-01 0.504D-01 0.137D+00 0.328D+00
+ Coeff-Com: 0.444D+00
+ Coeff: 0.352D-03-0.451D-03 0.247D-03-0.145D-04-0.187D-03-0.623D-03
+ Coeff: 0.188D-02 0.741D-02 0.330D-01 0.504D-01 0.137D+00 0.328D+00
+ Coeff: 0.444D+00
+ Gap= 0.073 Goal= None Shift= 0.000
+ RMSDP=9.33D-07 MaxDP=6.71D-05 DE=-8.90D-07 OVMax= 8.89D-05
+
+ Cycle 14 Pass 1 IDiag 1:
+ RMSU= 6.46D-07 CP: 9.81D-01 1.25D-01 7.12D-01 2.16D-01 5.36D-01
+ CP: 2.63D-01 5.98D-01 6.39D-01 5.19D-01 3.81D-01
+ CP: 5.11D-01 4.92D-01 5.09D-01
+ E= -18540.1543240077 Delta-E= -0.000000106083 Rises=F Damp=F
+ DIIS: error= 8.96D-06 at cycle 14 NSaved= 14.
+ NSaved=14 IEnMin=14 EnMin= -18540.1543240077 IErMin=14 ErrMin= 8.96D-06
+ ErrMax= 8.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-08 BMatP= 2.03D-07
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: 0.114D-03-0.143D-03 0.136D-03-0.118D-04 0.146D-04-0.375D-03
+ Coeff-Com: -0.254D-02-0.453D-02-0.567D-02-0.494D-02 0.684D-02 0.901D-01
+ Coeff-Com: 0.435D+00 0.486D+00
+ Coeff: 0.114D-03-0.143D-03 0.136D-03-0.118D-04 0.146D-04-0.375D-03
+ Coeff: -0.254D-02-0.453D-02-0.567D-02-0.494D-02 0.684D-02 0.901D-01
+ Coeff: 0.435D+00 0.486D+00
+ Gap= 0.073 Goal= None Shift= 0.000
+ RMSDP=5.51D-07 MaxDP=2.83D-05 DE=-1.06D-07 OVMax= 4.39D-05
+
+ Cycle 15 Pass 1 IDiag 1:
+ RMSU= 2.19D-07 CP: 9.81D-01 1.25D-01 7.12D-01 2.16D-01 5.36D-01
+ CP: 2.63D-01 5.98D-01 6.39D-01 5.20D-01 3.81D-01
+ CP: 5.18D-01 5.19D-01 7.14D-01 5.47D-01
+ E= -18540.1543240760 Delta-E= -0.000000068256 Rises=F Damp=F
+ DIIS: error= 2.50D-06 at cycle 15 NSaved= 15.
+ NSaved=15 IEnMin=15 EnMin= -18540.1543240760 IErMin=15 ErrMin= 2.50D-06
+ ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-09 BMatP= 8.56D-08
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: 0.613D-04-0.759D-04 0.819D-04-0.887D-05 0.244D-04-0.221D-03
+ Coeff-Com: -0.211D-02-0.417D-02-0.743D-02-0.873D-02-0.900D-02 0.349D-01
+ Coeff-Com: 0.276D+00 0.356D+00 0.365D+00
+ Coeff: 0.613D-04-0.759D-04 0.819D-04-0.887D-05 0.244D-04-0.221D-03
+ Coeff: -0.211D-02-0.417D-02-0.743D-02-0.873D-02-0.900D-02 0.349D-01
+ Coeff: 0.276D+00 0.356D+00 0.365D+00
+ Gap= 0.073 Goal= None Shift= 0.000
+ RMSDP=2.13D-07 MaxDP=1.28D-05 DE=-6.83D-08 OVMax= 2.50D-05
+
+ Cycle 16 Pass 1 IDiag 1:
+ RMSU= 1.39D-07 CP: 9.81D-01 1.25D-01 7.12D-01 2.16D-01 5.36D-01
+ CP: 2.63D-01 5.98D-01 6.39D-01 5.20D-01 3.82D-01
+ CP: 5.19D-01 5.21D-01 7.34D-01 5.77D-01 3.63D-01
+ E= -18540.1543240816 Delta-E= -0.000000005653 Rises=F Damp=F
+ DIIS: error= 1.80D-06 at cycle 16 NSaved= 16.
+ NSaved=16 IEnMin=16 EnMin= -18540.1543240816 IErMin=16 ErrMin= 1.80D-06
+ ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 8.72D-09
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: 0.428D-05-0.512D-05 0.832D-05-0.650D-06 0.102D-04-0.134D-04
+ Coeff-Com: -0.712D-03-0.165D-02-0.412D-02-0.583D-02-0.133D-01-0.180D-01
+ Coeff-Com: 0.160D-01 0.659D-01 0.397D+00 0.564D+00
+ Coeff: 0.428D-05-0.512D-05 0.832D-05-0.650D-06 0.102D-04-0.134D-04
+ Coeff: -0.712D-03-0.165D-02-0.412D-02-0.583D-02-0.133D-01-0.180D-01
+ Coeff: 0.160D-01 0.659D-01 0.397D+00 0.564D+00
+ Gap= 0.073 Goal= None Shift= 0.000
+ RMSDP=1.26D-07 MaxDP=1.04D-05 DE=-5.65D-09 OVMax= 1.06D-05
+
+ Cycle 17 Pass 1 IDiag 1:
+ RMSU= 3.62D-08 CP: 9.81D-01 1.25D-01 7.12D-01 2.16D-01 5.36D-01
+ CP: 2.63D-01 5.98D-01 6.39D-01 5.20D-01 3.82D-01
+ CP: 5.19D-01 5.22D-01 7.51D-01 6.05D-01 5.90D-01
+ CP: 5.74D-01
+ E= -18540.1543240840 Delta-E= -0.000000002310 Rises=F Damp=F
+ DIIS: error= 1.80D-07 at cycle 17 NSaved= 17.
+ NSaved=17 IEnMin=17 EnMin= -18540.1543240840 IErMin=17 ErrMin= 1.80D-07
+ ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-11 BMatP= 2.89D-09
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: 0.119D-05-0.144D-05 0.224D-05-0.949D-07 0.472D-05-0.992D-06
+ Coeff-Com: -0.357D-03-0.832D-03-0.220D-02-0.311D-02-0.747D-02-0.120D-01
+ Coeff-Com: 0.430D-03 0.289D-01 0.224D+00 0.332D+00 0.441D+00
+ Coeff: 0.119D-05-0.144D-05 0.224D-05-0.949D-07 0.472D-05-0.992D-06
+ Coeff: -0.357D-03-0.832D-03-0.220D-02-0.311D-02-0.747D-02-0.120D-01
+ Coeff: 0.430D-03 0.289D-01 0.224D+00 0.332D+00 0.441D+00
+ Gap= 0.073 Goal= None Shift= 0.000
+ RMSDP=2.43D-08 MaxDP=9.90D-07 DE=-2.31D-09 OVMax= 1.54D-06
+
+ Cycle 18 Pass 1 IDiag 1:
+ RMSU= 1.43D-08 CP: 9.81D-01 1.25D-01 7.12D-01 2.16D-01 5.36D-01
+ CP: 2.63D-01 5.98D-01 6.39D-01 5.20D-01 3.82D-01
+ CP: 5.19D-01 5.22D-01 7.50D-01 6.08D-01 6.05D-01
+ CP: 5.92D-01 5.01D-01
+ E= -18540.1543240835 Delta-E= 0.000000000440 Rises=F Damp=F
+ DIIS: error= 1.41D-07 at cycle 18 NSaved= 18.
+ NSaved=18 IEnMin=17 EnMin= -18540.1543240840 IErMin=18 ErrMin= 1.41D-07
+ ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-11 BMatP= 5.57D-11
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: 0.273D-06-0.340D-06 0.302D-06-0.336D-07 0.216D-05 0.186D-05
+ Coeff-Com: -0.170D-03-0.394D-03-0.109D-02-0.151D-02-0.373D-02-0.681D-02
+ Coeff-Com: -0.272D-02 0.125D-01 0.114D+00 0.174D+00 0.365D+00 0.351D+00
+ Coeff: 0.273D-06-0.340D-06 0.302D-06-0.336D-07 0.216D-05 0.186D-05
+ Coeff: -0.170D-03-0.394D-03-0.109D-02-0.151D-02-0.373D-02-0.681D-02
+ Coeff: -0.272D-02 0.125D-01 0.114D+00 0.174D+00 0.365D+00 0.351D+00
+ Gap= 0.073 Goal= None Shift= 0.000
+ RMSDP=1.11D-08 MaxDP=5.94D-07 DE= 4.40D-10 OVMax= 9.10D-07
+
+ Cycle 19 Pass 1 IDiag 1:
+ RMSU= 5.86D-09 CP: 9.81D-01 1.25D-01 7.12D-01 2.16D-01 5.36D-01
+ CP: 2.63D-01 5.98D-01 6.39D-01 5.20D-01 3.82D-01
+ CP: 5.19D-01 5.22D-01 7.50D-01 6.09D-01 6.09D-01
+ CP: 5.97D-01 5.31D-01 3.63D-01
+ E= -18540.1543240834 Delta-E= 0.000000000164 Rises=F Damp=F
+ DIIS: error= 4.59D-08 at cycle 19 NSaved= 19.
+ NSaved=19 IEnMin=17 EnMin= -18540.1543240840 IErMin=19 ErrMin= 4.59D-08
+ ErrMax= 4.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-12 BMatP= 2.69D-11
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: 0.555D-07-0.621D-07-0.917D-07-0.321D-07 0.107D-05 0.161D-05
+ Coeff-Com: -0.857D-04-0.195D-03-0.557D-03-0.746D-03-0.185D-02-0.371D-02
+ Coeff-Com: -0.217D-02 0.611D-02 0.588D-01 0.897D-01 0.217D+00 0.264D+00
+ Coeff-Com: 0.374D+00
+ Coeff: 0.555D-07-0.621D-07-0.917D-07-0.321D-07 0.107D-05 0.161D-05
+ Coeff: -0.857D-04-0.195D-03-0.557D-03-0.746D-03-0.185D-02-0.371D-02
+ Coeff: -0.217D-02 0.611D-02 0.588D-01 0.897D-01 0.217D+00 0.264D+00
+ Coeff: 0.374D+00
+ Gap= 0.073 Goal= None Shift= 0.000
+ RMSDP=3.90D-09 MaxDP=1.57D-07 DE= 1.64D-10 OVMax= 2.57D-07
+
+ SCF Done: E(RPBE-PBE) = -18540.1543241 A.U. after 19 cycles
+ NFock= 19 Conv=0.39D-08 -V/T= 2.0019
+ KE= 1.850409095053D+04 PE=-6.474175595785D+04 EE= 1.750417139463D+04
+ Leave Link 502 at Mon Nov 23 17:04:33 2015, MaxMem= 196608000 cpu: 2684.3
+ (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l801.exe)
+ ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
+ HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
+ ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
+ Largest valence mixing into a core orbital is 1.65D-04
+ Largest core mixing into a valence orbital is 1.07D-04
+ Range of M.O.s used for correlation: 101 510
+ NBasis= 510 NAE= 190 NBE= 190 NFC= 100 NFV= 0
+ NROrb= 410 NOA= 90 NOB= 90 NVA= 320 NVB= 320
+
+ **** Warning!!: The largest alpha MO coefficient is 0.15770101D+02
+
+
+ **** Warning!!: The smallest alpha delta epsilon is 0.72739830D-01
+
+ Leave Link 801 at Mon Nov 23 17:04:33 2015, MaxMem= 196608000 cpu: 4.6
+ (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l914.exe)
+ RHF ground state
+ MDV= 196608000 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
+ Would need an additional 8915900000 words for in-memory AO integral storage.
+ Making orbital integer symmetry assigments:
+ Orbital symmetries:
+ Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A)
+ 40 initial guesses have been made.
+ Convergence on wavefunction: 0.001000000000000
+ Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
+ Max sub-space: 200 roots to seek: 40 dimension of matrix: 57600
+ Iteration 1 Dimension 40 NMult 0 NNew 40
+ CISAX will form 40 AO SS matrices at one time.
+ NMat= 40 NSing= 40 JSym2X= 0.
+ FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
+ IRaf= 0 NMat= 40 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0.
+ FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
+ NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+ wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0
+ NMat0= 40 NMatS0= 40 NMatT0= 0 NMatD0= 40 NMtDS0= 0 NMtDT0= 0
+ Symmetry not used in FoFCou.
+ New state 3 was old state 4
+ New state 4 was old state 3
+ New state 7 was old state 8
+ New state 8 was old state 10
+ New state 10 was old state 7
+ Excitation Energies [eV] at current iteration:
+ Root 1 : 2.106490008652684
+ Root 2 : 2.220457007693423
+ Root 3 : 2.264912967716772
+ Root 4 : 2.273827697009371
+ Root 5 : 2.426461578106659
+ Root 6 : 2.634446122542650
+ Root 7 : 2.724661431651494
+ Root 8 : 2.732580734065261
+ Root 9 : 2.737416729701722
+ Root 10 : 2.793501642493335
+ Root 11 : 3.053106665933752
+ Root 12 : 3.141809949225665
+ Root 13 : 3.143326873112512
+ Root 14 : 3.174626538727490
+ Root 15 : 3.180586222611209
+ Root 16 : 3.211358230501302
+ Root 17 : 3.255495553620761
+ Root 18 : 3.302837713476361
+ Root 19 : 3.319486804526997
+ Root 20 : 3.428271204918454
+ Root 21 : 3.462254704624026
+ Root 22 : 3.583740066968967
+ Root 23 : 3.596275667197323
+ Root 24 : 3.598262479085272
+ Root 25 : 3.637076167005419
+ Root 26 : 3.659425384961856
+ Root 27 : 3.691536735754850
+ Root 28 : 3.704319751956421
+ Root 29 : 3.713639348963643
+ Root 30 : 3.726043968042259
+ Root 31 : 3.761526687819254
+ Root 32 : 3.785057521886830
+ Root 33 : 3.791570564365192
+ Root 34 : 3.801776559024745
+ Root 35 : 3.929362643505712
+ Root 36 : 3.976120459573071
+ Root 37 : 3.992870245892347
+ Root 38 : 4.003510088246679
+ Root 39 : 4.194683709857324
+ Root 40 : 4.584055302824662
+ Iteration 2 Dimension 80 NMult 40 NNew 40
+ CISAX will form 40 AO SS matrices at one time.
+ NMat= 40 NSing= 40 JSym2X= 0.
+ Root 1 not converged, maximum delta is 0.055595066627433
+ Root 2 not converged, maximum delta is 0.060589092435112
+ Root 3 not converged, maximum delta is 0.208205436001281
+ Root 4 not converged, maximum delta is 0.074415216280784
+ Root 5 not converged, maximum delta is 0.199959854655111
+ Root 6 not converged, maximum delta is 0.143824942795211
+ Root 7 not converged, maximum delta is 0.080344527982368
+ New state 8 was old state 9
+ Root 8 not converged, maximum delta is 0.136851192325340
+ New state 9 was old state 8
+ Root 9 not converged, maximum delta is 0.069316571778643
+ Root 10 not converged, maximum delta is 0.094979002743543
+ Excitation Energies [eV] at current iteration:
+ Root 1 : 2.052286421795833 Change is -0.054203586856851
+ Root 2 : 2.157415511980060 Change is -0.063041495713363
+ Root 3 : 2.189609558078530 Change is -0.075303409638242
+ Root 4 : 2.193178926743240 Change is -0.080648770266131
+ Root 5 : 2.369669492306580 Change is -0.056792085800079
+ Root 6 : 2.587946913815925 Change is -0.046499208726725
+ Root 7 : 2.680349495119788 Change is -0.044311936531706
+ Root 8 : 2.684193592223540 Change is -0.053223137478182
+ Root 9 : 2.690510877476907 Change is -0.042069856588355
+ Root 10 : 2.729159749017680 Change is -0.064341893475655
+ Root 11 : 3.011581702474880 Change is -0.041524963458872
+ Root 12 : 3.041832981118974 Change is -0.138753241492235
+ Root 13 : 3.072502357357787 Change is -0.069307591867879
+ Root 14 : 3.080597683491805 Change is -0.062729189620706
+ Root 15 : 3.092005964258911 Change is -0.082620574468579
+ Root 16 : 3.141916024748967 Change is -0.069442205752335
+ Root 17 : 3.189786384061492 Change is -0.065709169559269
+ Root 18 : 3.243049147120481 Change is -0.059788566355881
+ Root 19 : 3.298965377534057 Change is -0.020521426992939
+ Root 20 : 3.399843237272502 Change is -0.028427967645952
+ Root 21 : 3.445215763528828 Change is -0.017038941095197
+ Root 22 : 3.550028571576851 Change is -0.048233907508421
+ Root 23 : 3.562385351772661 Change is -0.021354715196306
+ Root 24 : 3.579317214625759 Change is -0.016958452571564
+ Root 25 : 3.598567523064014 Change is -0.038508643941406
+ Root 26 : 3.614166267908862 Change is -0.099473081054781
+ Root 27 : 3.632805042411748 Change is -0.026620342550108
+ Root 28 : 3.659479319335609 Change is -0.125578202551221
+ Root 29 : 3.666899773328100 Change is -0.037419978628321
+ Root 30 : 3.679624242142967 Change is -0.011912493611883
+ Root 31 : 3.707399223930708 Change is -0.018644744111550
+ Root 32 : 3.733464087125015 Change is -0.058106477240176
+ Root 33 : 3.736836711724120 Change is -0.024689976095135
+ Root 34 : 3.774169843913183 Change is -0.027606715111562
+ Root 35 : 3.802675725358744 Change is -0.126686918146969
+ Root 36 : 3.834843267898167 Change is -0.141277191674905
+ Root 37 : 3.924680509516332 Change is -0.078829578730347
+ Root 38 : 3.927203539609887 Change is -0.065666706282461
+ Root 39 : 3.954479728278195 Change is -0.240203981579129
+ Root 40 : 4.015577501528258 Change is -0.568477801296405
+ Iteration 3 Dimension 90 NMult 80 NNew 10
+ CISAX will form 10 AO SS matrices at one time.
+ NMat= 10 NSing= 10 JSym2X= 0.
+ Root 1 not converged, maximum delta is 0.002454410286421
+ Root 2 not converged, maximum delta is 0.005072283620459
+ Root 3 not converged, maximum delta is 0.011404841612292
+ Root 4 not converged, maximum delta is 0.003777328813248
+ Root 5 not converged, maximum delta is 0.011265477943994
+ Root 6 not converged, maximum delta is 0.005489704925838
+ Root 7 not converged, maximum delta is 0.015014932654536
+ Root 8 not converged, maximum delta is 0.005456493542267
+ Root 9 not converged, maximum delta is 0.003612482434595
+ Root 10 not converged, maximum delta is 0.016240053797975
+ Excitation Energies [eV] at current iteration:
+ Root 1 : 2.048926976743141 Change is -0.003359445052692
+ Root 2 : 2.151815122968390 Change is -0.005600389011670
+ Root 3 : 2.183923831220170 Change is -0.005685726858361
+ Root 4 : 2.187619681348257 Change is -0.005559245394983
+ Root 5 : 2.367272358759598 Change is -0.002397133546982
+ Root 6 : 2.586332795142696 Change is -0.001614118673229
+ Root 7 : 2.676965278860821 Change is -0.003384216258967
+ Root 8 : 2.682006573467469 Change is -0.002187018756071
+ Root 9 : 2.688583218968172 Change is -0.001927658508735
+ Root 10 : 2.721876346160432 Change is -0.007283402857249
+ Iteration 4 Dimension 100 NMult 90 NNew 10
+ CISAX will form 10 AO SS matrices at one time.
+ NMat= 10 NSing= 10 JSym2X= 0.
+ Root 1 not converged, maximum delta is 0.004094318889862
+ Root 2 not converged, maximum delta is 0.005744519611802
+ Root 3 not converged, maximum delta is 0.011668787790500
+ Root 4 not converged, maximum delta is 0.008745378848985
+ Root 5 not converged, maximum delta is 0.011607132761308
+ Root 6 not converged, maximum delta is 0.011005693021311
+ Root 7 not converged, maximum delta is 0.029022005114376
+ Root 8 not converged, maximum delta is 0.010984756845985
+ Root 9 not converged, maximum delta is 0.004969626807254
+ Root 10 not converged, maximum delta is 0.030151332081062
+ Excitation Energies [eV] at current iteration:
+ Root 1 : 2.043235457526979 Change is -0.005691519216163
+ Root 2 : 2.144892102712229 Change is -0.006923020256161
+ Root 3 : 2.175757201749035 Change is -0.008166629471135
+ Root 4 : 2.178242034394952 Change is -0.009377646953305
+ Root 5 : 2.363296480933625 Change is -0.003975877825973
+ Root 6 : 2.582948855966521 Change is -0.003383939176175
+ Root 7 : 2.669307564174745 Change is -0.007657714686076
+ Root 8 : 2.676721425365900 Change is -0.005285148101568
+ Root 9 : 2.684862874268246 Change is -0.003720344699926
+ Root 10 : 2.710530824561213 Change is -0.011345521599218
+ Iteration 5 Dimension 110 NMult 100 NNew 10
+ CISAX will form 10 AO SS matrices at one time.
+ NMat= 10 NSing= 10 JSym2X= 0.
+ Root 1 not converged, maximum delta is 0.003471934278780
+ Root 2 not converged, maximum delta is 0.003302198183065
+ Root 3 not converged, maximum delta is 0.005792370957865
+ Root 4 not converged, maximum delta is 0.002673158437113
+ Root 5 not converged, maximum delta is 0.005910414268193
+ Root 6 not converged, maximum delta is 0.003435519450557
+ Root 7 not converged, maximum delta is 0.006267308426794
+ Root 8 not converged, maximum delta is 0.003437051753851
+ Root 9 not converged, maximum delta is 0.002863056455494
+ Root 10 not converged, maximum delta is 0.006777614879064
+ Excitation Energies [eV] at current iteration:
+ Root 1 : 2.040356527057127 Change is -0.002878930469852
+ Root 2 : 2.141025453083883 Change is -0.003866649628345
+ Root 3 : 2.171925964536928 Change is -0.003831237212107
+ Root 4 : 2.174404195135532 Change is -0.003837839259420
+ Root 5 : 2.361768854114532 Change is -0.001527626819094
+ Root 6 : 2.581490828232732 Change is -0.001458027733789
+ Root 7 : 2.666340310379050 Change is -0.002967253795694
+ Root 8 : 2.675309199773960 Change is -0.001412225591940
+ Root 9 : 2.683511555838985 Change is -0.001351318429261
+ Root 10 : 2.706700101847613 Change is -0.003830722713601
+ Iteration 6 Dimension 120 NMult 110 NNew 10
+ CISAX will form 10 AO SS matrices at one time.
+ NMat= 10 NSing= 10 JSym2X= 0.
+ Root 1 has converged.
+ Root 2 has converged.
+ Root 3 not converged, maximum delta is 0.001542865632556
+ Root 4 not converged, maximum delta is 0.001537830734008
+ Root 5 has converged.
+ Root 6 not converged, maximum delta is 0.001021918546941
+ Root 7 has converged.
+ Root 8 not converged, maximum delta is 0.001043780831936
+ Root 9 not converged, maximum delta is 0.001181111083647
+ Root 10 has converged.
+ Excitation Energies [eV] at current iteration:
+ Root 1 : 2.040042199954239 Change is -0.000314327102888
+ Root 2 : 2.140819709754333 Change is -0.000205743329550
+ Root 3 : 2.171609262321363 Change is -0.000316702215564
+ Root 4 : 2.173974935435147 Change is -0.000429259700385
+ Root 5 : 2.361310799362216 Change is -0.000458054752315
+ Root 6 : 2.581116994368458 Change is -0.000373833864275
+ Root 7 : 2.666001588490960 Change is -0.000338721888090
+ Root 8 : 2.675026276603102 Change is -0.000282923170859
+ Root 9 : 2.682996792631311 Change is -0.000514763207674
+ Root 10 : 2.706403518125275 Change is -0.000296583722338
+ Iteration 7 Dimension 125 NMult 120 NNew 5
+ CISAX will form 5 AO SS matrices at one time.
+ NMat= 5 NSing= 5 JSym2X= 0.
+ Root 1 has converged.
+ Root 2 has converged.
+ Root 3 not converged, maximum delta is 0.002177230354162
+ Root 4 not converged, maximum delta is 0.002171463103710
+ Root 5 has converged.
+ Root 6 not converged, maximum delta is 0.001406599097595
+ Root 7 has converged.
+ Root 8 not converged, maximum delta is 0.001575999583658
+ Root 9 not converged, maximum delta is 0.002023065484459
+ Root 10 has converged.
+ Excitation Energies [eV] at current iteration:
+ Root 1 : 2.039759446733994 Change is -0.000282753220245
+ Root 2 : 2.140817925903247 Change is -0.000001783851087
+ Root 3 : 2.170758021439286 Change is -0.000851240882077
+ Root 4 : 2.172996183174560 Change is -0.000978752260587
+ Root 5 : 2.361261755571542 Change is -0.000049043790674
+ Root 6 : 2.580705974193015 Change is -0.000411020175443
+ Root 7 : 2.666001298569347 Change is -0.000000289921613
+ Root 8 : 2.674499650955997 Change is -0.000526625647105
+ Root 9 : 2.682516963218660 Change is -0.000479829412650
+ Root 10 : 2.706400119499927 Change is -0.000003398625348
+ Iteration 8 Dimension 130 NMult 125 NNew 5
+ CISAX will form 5 AO SS matrices at one time.
+ NMat= 5 NSing= 5 JSym2X= 0.
+ Root 1 has converged.
+ Root 2 has converged.
+ Root 3 has converged.
+ Root 4 has converged.
+ Root 5 has converged.
+ Root 6 has converged.
+ Root 7 has converged.
+ Root 8 has converged.
+ Root 9 has converged.
+ Root 10 has converged.
+ Excitation Energies [eV] at current iteration:
+ Root 1 : 2.039697155007697 Change is -0.000062291726297
+ Root 2 : 2.140817870784702 Change is -0.000000055118545
+ Root 3 : 2.170690841094086 Change is -0.000067180345200
+ Root 4 : 2.172905740523448 Change is -0.000090442651112
+ Root 5 : 2.361257194750124 Change is -0.000004560821419
+ Root 6 : 2.580631824221281 Change is -0.000074149971734
+ Root 7 : 2.666001268450516 Change is -0.000000030118831
+ Root 8 : 2.674412997150338 Change is -0.000086653805659
+ Root 9 : 2.682435409503502 Change is -0.000081553715159
+ Root 10 : 2.706399956843698 Change is -0.000000162656229
+ Convergence achieved on expansion vectors.
+ ***********************************************************************
+ Excited states from <AA,BB:AA,BB> singles matrix:
+ ***********************************************************************
+
+ 1PDM for each excited state written to RWF 633
+ Ground to excited state transition densities written to RWF 633
+ Ground to excited state transition electric dipole moments (Au):
+ state X Y Z Dip. S. Osc.
+ 1 -0.0020 0.0017 -0.0007 0.0000 0.0000
+ 2 -0.0062 0.0528 0.4318 0.1893 0.0099
+ 3 -0.0571 -0.0027 0.0014 0.0033 0.0002
+ 4 0.7765 0.0015 0.0032 0.6030 0.0321
+ 5 0.0004 -0.0003 -0.0017 0.0000 0.0000
+ 6 0.0053 0.0026 -0.0017 0.0000 0.0000
+ 7 0.0038 0.3418 0.3597 0.2462 0.0161
+ 8 0.0187 -0.0098 0.0015 0.0004 0.0000
+ 9 0.2059 -0.0149 0.0019 0.0426 0.0028
+ 10 -0.0015 0.8096 -0.3129 0.7534 0.0500
+ Ground to excited state transition velocity dipole moments (Au):
+ state X Y Z Dip. S. Osc.
+ 1 0.0002 -0.0001 0.0001 0.0000 0.0000
+ 2 0.0005 -0.0044 -0.0358 0.0013 0.0110
+ 3 0.0047 0.0002 -0.0001 0.0000 0.0002
+ 4 -0.0648 -0.0001 -0.0003 0.0042 0.0350
+ 5 0.0000 0.0000 0.0001 0.0000 0.0000
+ 6 -0.0005 -0.0003 0.0002 0.0000 0.0000
+ 7 -0.0004 -0.0339 -0.0376 0.0026 0.0174
+ 8 -0.0019 0.0010 -0.0002 0.0000 0.0000
+ 9 -0.0230 0.0015 -0.0002 0.0005 0.0036
+ 10 0.0001 -0.0837 0.0345 0.0082 0.0549
+ Ground to excited state transition magnetic dipole moments (Au):
+ state X Y Z
+ 1 -0.0008 -0.6882 -0.2242
+ 2 0.0016 -0.0004 0.0004
+ 3 -0.4152 0.0001 -0.0009
+ 4 -0.0255 -0.0011 -0.0004
+ 5 0.8966 -0.0001 0.0011
+ 6 -0.0015 0.6662 0.2262
+ 7 0.0032 -0.0003 -0.0032
+ 8 0.0019 0.1156 -0.7715
+ 9 0.0001 -0.0126 0.0333
+ 10 -0.0001 0.0000 -0.0045
+ Ground to excited state transition velocity quadrupole moments (Au):
+ state XX YY ZZ XY XZ YZ
+ 1 -0.0011 0.0003 0.0000 0.0967 0.2175 -0.0002
+ 2 0.0010 -0.0009 0.0000 0.0001 0.0008 0.0007
+ 3 -0.2160 0.1597 -0.0440 -0.0008 -0.0010 -0.1324
+ 4 -0.0152 0.0115 -0.0029 0.0012 0.0011 -0.0094
+ 5 -0.0781 0.0385 -0.0561 0.0005 0.0002 -0.0585
+ 6 0.0004 0.0007 0.0003 0.1525 0.1003 -0.0005
+ 7 -0.0001 0.0001 -0.0004 -0.0015 0.0002 -0.0005
+ 8 0.0010 0.0001 -0.0002 -0.2802 0.1022 0.0001
+ 9 -0.0001 0.0000 -0.0001 0.0128 -0.0071 0.0000
+ 10 -0.0016 0.0011 0.0001 -0.0017 0.0012 -0.0011
+ <0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
+ Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
+ state XX YY ZZ R(velocity) E-M Angle
+ 1 0.4966 -0.0800 0.2739 0.2302 90.00
+ 2 -0.0665 -0.0483 -0.0053 -0.0400 90.00
+ 3 0.0019 -11.3902 -5.8824 -5.7569 177.01
+ 4 0.0003 10.0089 4.6072 4.8722 90.00
+ 5 0.0010 -0.1053 -0.1205 -0.0749 90.00
+ 6 -0.3092 0.0474 -0.7208 -0.3275 108.24
+ 7 0.6966 0.2184 0.0063 0.3071 55.74
+ 8 0.6440 0.2648 0.7525 0.5538 82.20
+ 9 -0.0636 -0.0273 -0.1159 -0.0689 90.00
+ 10 -0.4180 -0.3415 -0.3614 -0.3736 112.92
+ 1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
+ Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
+ state XX YY ZZ R(length)
+ 1 -0.0011 0.8271 -0.1127 0.2378
+ 2 0.0072 0.0149 -0.1358 -0.0379
+ 3 -16.7599 0.0002 0.0009 -5.5863
+ 4 13.9924 0.0012 0.0010 4.6649
+ 5 -0.2299 0.0000 0.0014 -0.0762
+ 6 0.0056 -1.2401 0.2720 -0.3208
+ 7 -0.0084 0.0729 0.8027 0.2891
+ 8 -0.0256 0.7972 0.8205 0.5307
+ 9 -0.0196 -0.1327 -0.0448 -0.0657
+ 10 -0.0001 -0.0246 -0.9892 -0.3379
+ 1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
+ state X Y Z Dip. S. Osc.(frdel)
+ 1 0.0000 0.0000 0.0000 0.0000 0.0000
+ 2 0.0000 -0.0002 -0.0155 0.0157 0.0105
+ 3 -0.0003 0.0000 0.0000 0.0003 0.0002
+ 4 -0.0503 0.0000 0.0000 0.0503 0.0335
+ 5 0.0000 0.0000 0.0000 0.0000 0.0000
+ 6 0.0000 0.0000 0.0000 0.0000 0.0000
+ 7 0.0000 -0.0116 -0.0135 0.0251 0.0167
+ 8 0.0000 0.0000 0.0000 0.0000 0.0000
+ 9 -0.0047 0.0000 0.0000 0.0048 0.0032
+ 10 0.0000 -0.0678 -0.0108 0.0786 0.0524
+
+ Excitation energies and oscillator strengths:
+
+ Excited State 1: Singlet-A 2.0397 eV 607.86 nm f=0.0000 <S**2>=0.000
+ 190 ->191 0.70460
+ This state for optimization and/or second-order correction.
+ Total Energy, E(TD-HF/TD-KS) = -18540.0793666
+ Copying the excited state density for this state as the 1-particle RhoCI density.
+
+ Excited State 2: Singlet-A 2.1408 eV 579.14 nm f=0.0099 <S**2>=0.000
+ 189 ->191 0.70280
+
+ Excited State 3: Singlet-A 2.1707 eV 571.17 nm f=0.0002 <S**2>=0.000
+ 187 ->191 0.70047
+
+ Excited State 4: Singlet-A 2.1729 eV 570.59 nm f=0.0321 <S**2>=0.000
+ 188 ->191 0.70152
+
+ Excited State 5: Singlet-A 2.3613 eV 525.08 nm f=0.0000 <S**2>=0.000
+ 186 ->191 0.70376
+
+ Excited State 6: Singlet-A 2.5806 eV 480.44 nm f=0.0000 <S**2>=0.000
+ 182 ->191 0.10187
+ 185 ->191 0.69750
+
+ Excited State 7: Singlet-A 2.6660 eV 465.06 nm f=0.0161 <S**2>=0.000
+ 183 ->191 0.49928
+ 184 ->191 0.49393
+
+ Excited State 8: Singlet-A 2.6744 eV 463.59 nm f=0.0000 <S**2>=0.000
+ 182 ->191 0.69705
+
+ Excited State 9: Singlet-A 2.6824 eV 462.21 nm f=0.0028 <S**2>=0.000
+ 181 ->191 0.70469
+
+ Excited State 10: Singlet-A 2.7064 eV 458.11 nm f=0.0500 <S**2>=0.000
+ 183 ->191 -0.48902
+ 184 ->191 0.49521
+ SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
+ Leave Link 914 at Mon Nov 23 17:11:57 2015, MaxMem= 196608000 cpu: 5292.9
+ (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l601.exe)
+ Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
+
+ **********************************************************************
+
+ Population analysis using the SCF density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+ Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+ (A) (A) (A) (A) (A) (A) (A) (A)
+ The electronic state is 1-A.
+ Alpha occ. eigenvalues -- -345.69940-345.69938-345.69936-345.69936-345.69664
+ Alpha occ. eigenvalues -- -345.69660-345.69658-345.69656-345.69304-345.69300
+ Alpha occ. eigenvalues -- -41.67212 -41.67212 -41.67210 -41.67209 -41.66941
+ Alpha occ. eigenvalues -- -41.66936 -41.66935 -41.66932 -41.66546 -41.66542
+ Alpha occ. eigenvalues -- -36.74747 -36.74746 -36.74745 -36.74745 -36.74417
+ Alpha occ. eigenvalues -- -36.74413 -36.74411 -36.74409 -36.74362 -36.74361
+ Alpha occ. eigenvalues -- -36.74360 -36.74359 -36.74304 -36.74303 -36.74302
+ Alpha occ. eigenvalues -- -36.74301 -36.74110 -36.74107 -36.74105 -36.74100
+ Alpha occ. eigenvalues -- -36.74099 -36.74096 -36.74067 -36.74063 -36.74061
+ Alpha occ. eigenvalues -- -36.74058 -36.73655 -36.73651 -36.73651 -36.73648
+ Alpha occ. eigenvalues -- -18.78519 -18.78516 -18.76612 -18.76608 -18.76604
+ Alpha occ. eigenvalues -- -18.76598 -18.75832 -18.75831 -18.75824 -18.75824
+ Alpha occ. eigenvalues -- -4.60212 -4.60210 -4.60209 -4.60209 -4.60013
+ Alpha occ. eigenvalues -- -4.60010 -4.60005 -4.60004 -4.59605 -4.59601
+ Alpha occ. eigenvalues -- -3.04058 -3.04056 -3.04054 -3.04054 -3.03802
+ Alpha occ. eigenvalues -- -3.03800 -3.03774 -3.03773 -3.03487 -3.03482
+ Alpha occ. eigenvalues -- -3.03221 -3.03219 -3.03218 -3.03216 -3.03101
+ Alpha occ. eigenvalues -- -3.03100 -3.03098 -3.03097 -3.03035 -3.03033
+ Alpha occ. eigenvalues -- -3.03019 -3.03019 -3.02954 -3.02953 -3.02943
+ Alpha occ. eigenvalues -- -3.02942 -3.02558 -3.02553 -3.02524 -3.02519
+ Alpha occ. eigenvalues -- -0.84545 -0.84096 -0.82974 -0.82836 -0.82632
+ Alpha occ. eigenvalues -- -0.82173 -0.81477 -0.81267 -0.80975 -0.80950
+ Alpha occ. eigenvalues -- -0.42584 -0.42356 -0.41710 -0.41596 -0.41384
+ Alpha occ. eigenvalues -- -0.41313 -0.41136 -0.41075 -0.40523 -0.40470
+ Alpha occ. eigenvalues -- -0.39931 -0.39876 -0.39861 -0.39764 -0.39619
+ Alpha occ. eigenvalues -- -0.39572 -0.39232 -0.39102 -0.38901 -0.38866
+ Alpha occ. eigenvalues -- -0.38837 -0.38810 -0.38789 -0.38769 -0.38692
+ Alpha occ. eigenvalues -- -0.38684 -0.38642 -0.38199 -0.37981 -0.37574
+ Alpha occ. eigenvalues -- -0.37395 -0.37254 -0.37246 -0.37159 -0.37152
+ Alpha occ. eigenvalues -- -0.37143 -0.37124 -0.37096 -0.37075 -0.37045
+ Alpha occ. eigenvalues -- -0.36967 -0.36963 -0.36910 -0.36781 -0.36646
+ Alpha occ. eigenvalues -- -0.36617 -0.36602 -0.36472 -0.36401 -0.36253
+ Alpha occ. eigenvalues -- -0.33076 -0.32340 -0.31895 -0.31877 -0.31744
+ Alpha occ. eigenvalues -- -0.31385 -0.30542 -0.29737 -0.29721 -0.29319
+ Alpha occ. eigenvalues -- -0.29119 -0.29003 -0.26767 -0.26622 -0.26132
+ Alpha occ. eigenvalues -- -0.25952 -0.25206 -0.25144 -0.24708 -0.24034
+ Alpha occ. eigenvalues -- -0.23355 -0.23261 -0.23231 -0.23114 -0.22949
+ Alpha occ. eigenvalues -- -0.22162 -0.21343 -0.21311 -0.21234 -0.20904
+ Alpha virt. eigenvalues -- -0.13630 -0.10178 -0.07764 -0.07486 -0.06727
+ Alpha virt. eigenvalues -- -0.06622 -0.04273 -0.03889 -0.03711 -0.02524
+ Alpha virt. eigenvalues -- -0.02206 -0.01732 0.01192 0.01449 0.02339
+ Alpha virt. eigenvalues -- 0.04165 0.04679 0.04840 0.04921 0.05764
+ Alpha virt. eigenvalues -- 0.06215 0.06732 0.07286 0.08087 0.08480
+ Alpha virt. eigenvalues -- 0.08536 0.08721 0.09247 0.09873 0.10542
+ Alpha virt. eigenvalues -- 0.10552 0.10657 0.10934 0.11201 0.11791
+ Alpha virt. eigenvalues -- 0.13419 0.13812 0.13870 0.15194 0.15756
+ Alpha virt. eigenvalues -- 0.16662 0.17057 0.17596 0.19054 0.19869
+ Alpha virt. eigenvalues -- 0.20210 0.20689 0.21366 0.22841 0.23379
+ Alpha virt. eigenvalues -- 0.23426 0.23499 0.24496 0.25722 0.25732
+ Alpha virt. eigenvalues -- 0.26735 0.27502 0.27861 0.29815 0.30078
+ Alpha virt. eigenvalues -- 0.30612 0.31013 0.31139 0.32473 0.33766
+ Alpha virt. eigenvalues -- 0.33951 0.35813 0.37604 0.37738 0.38657
+ Alpha virt. eigenvalues -- 0.38887 0.39293 0.40527 0.43030 0.43141
+ Alpha virt. eigenvalues -- 0.43670 0.45203 0.47181 0.51232 0.53042
+ Alpha virt. eigenvalues -- 0.88858 0.91543 0.92827 0.92839 0.94297
+ Alpha virt. eigenvalues -- 0.95203 0.95353 0.96089 0.99425 0.99534
+ Alpha virt. eigenvalues -- 0.99653 1.01626 1.04567 1.04600 1.04750
+ Alpha virt. eigenvalues -- 1.05306 1.05384 1.05800 1.07064 1.07493
+ Alpha virt. eigenvalues -- 1.07916 1.08914 1.10671 1.11769 1.11822
+ Alpha virt. eigenvalues -- 1.12229 1.13544 1.20177 1.21278 1.22849
+ Alpha virt. eigenvalues -- 1.23739 1.25309 1.25964 1.26220 1.26645
+ Alpha virt. eigenvalues -- 1.30706 1.32681 1.33068 1.34278 1.35994
+ Alpha virt. eigenvalues -- 1.38442 1.39311 1.39613 1.41701 1.43002
+ Alpha virt. eigenvalues -- 1.43343 1.43643 1.44931 1.44985 1.48412
+ Alpha virt. eigenvalues -- 1.48547 1.49461 1.50148 1.51057 1.51293
+ Alpha virt. eigenvalues -- 1.53222 1.53939 1.55094 1.55124 1.55760
+ Alpha virt. eigenvalues -- 1.57380 1.57703 1.57717 1.59398 1.59773
+ Alpha virt. eigenvalues -- 1.61355 1.61380 1.62100 1.63050 1.63110
+ Alpha virt. eigenvalues -- 1.63474 1.64352 1.64948 1.66047 1.66450
+ Alpha virt. eigenvalues -- 1.67091 1.67564 1.67858 1.67875 1.68117
+ Alpha virt. eigenvalues -- 1.68791 1.69051 1.69444 1.69985 1.70371
+ Alpha virt. eigenvalues -- 1.71030 1.72367 1.72644 1.73191 1.73531
+ Alpha virt. eigenvalues -- 1.73707 1.74183 1.74706 1.75109 1.76008
+ Alpha virt. eigenvalues -- 1.76429 1.80434 1.81088 1.82744 1.82795
+ Alpha virt. eigenvalues -- 2.01899 2.02479 2.03420 2.03447 2.03714
+ Alpha virt. eigenvalues -- 2.05122 2.05233 2.05460 2.07232 2.08317
+ Alpha virt. eigenvalues -- 2.08407 2.08812 2.09138 2.09493 2.09682
+ Alpha virt. eigenvalues -- 2.11634 2.11758 2.12384 2.12966 2.14946
+ Alpha virt. eigenvalues -- 2.16500 2.16555 2.17110 2.17909 2.18903
+ Alpha virt. eigenvalues -- 2.19609 2.21106 2.21154 2.21251 2.21318
+ Alpha virt. eigenvalues -- 2.21455 2.21981 2.23934 2.24496 2.25358
+ Alpha virt. eigenvalues -- 2.25774 2.26332 2.26695 2.27106 2.27343
+ Alpha virt. eigenvalues -- 2.27502 2.28201 2.28695 2.28872 2.29311
+ Alpha virt. eigenvalues -- 2.29605 2.30569 2.30842 2.31431 2.31640
+ Alpha virt. eigenvalues -- 2.31863 2.32336 2.33306 2.33689 2.34354
+ Alpha virt. eigenvalues -- 2.34636 2.35490 2.35633 2.36009 2.36080
+ Alpha virt. eigenvalues -- 2.36382 2.37376 2.37551 2.38633 2.39303
+ Alpha virt. eigenvalues -- 2.39842 2.40215 2.40346 2.41691 2.41933
+ Alpha virt. eigenvalues -- 2.42327 2.42664 2.44951 2.45131 2.45233
+ Alpha virt. eigenvalues -- 2.45786 2.46647 2.47475 2.49936 2.50479
+ Alpha virt. eigenvalues -- 2.51417 2.51814 2.53336 2.53438 2.56472
+ Alpha virt. eigenvalues -- 2.56966 2.61381 2.63417 2.63890 2.64985
+ Alpha virt. eigenvalues -- 2.67265 2.67760 2.71943 2.72916 2.76948
+ Alpha virt. eigenvalues -- 2.76978 2.77426 2.78040 2.81151 2.81310
+ Alpha virt. eigenvalues -- 2.85286 2.86731 2.88087 2.89773 2.89859
+ Alpha virt. eigenvalues -- 2.90955 2.91011 2.94628 2.97072 2.97988
+ Alpha virt. eigenvalues -- 3.00403 3.00570 3.02943 3.07487 3.07771
+ Alpha virt. eigenvalues -- 3.08483 3.09731 3.10301 3.11976 3.12397
+ Alpha virt. eigenvalues -- 3.72806 3.75380 3.77696 3.81089 3.87044
+ Alpha virt. eigenvalues -- 3.88039 3.88581 3.89306 3.96588 3.96700
+ Alpha virt. eigenvalues -- 47.05777 47.05852 47.07116 47.07646 47.08596
+ Alpha virt. eigenvalues -- 47.08757 47.10544 47.11151 47.11298 47.11503
+ Condensed to atoms (all electrons):
+ 1 2 3 4 5 6
+ 1 O 8.284496 0.150429 -0.003769 -0.004685 0.000001 0.002519
+ 2 Zn 0.150429 29.866144 0.194434 -0.302241 0.003127 0.023234
+ 3 O -0.003769 0.194434 8.285626 0.150685 -0.018518 0.008727
+ 4 Zn -0.004685 -0.302241 0.150685 29.985194 0.181590 -0.084995
+ 5 O 0.000001 0.003127 -0.018518 0.181590 8.263047 0.154274
+ 6 Zn 0.002519 0.023234 0.008727 -0.084995 0.154274 29.779835
+ 7 O -0.001520 -0.003338 -0.002921 0.005365 -0.015702 0.159789
+ 8 Zn -0.003561 -0.089348 0.158567 -0.529700 0.159801 -0.352055
+ 9 Zn 0.182158 -0.369728 0.004618 0.261472 0.005355 -0.529339
+ 10 O -0.004216 -0.008331 -0.000023 0.004505 -0.002925 0.158596
+ 11 Zn -0.004642 -0.305221 0.007214 -0.213407 0.000427 0.004177
+ 12 O -0.000182 0.025613 -0.004208 0.182309 -0.001516 -0.003646
+ 13 Zn 0.025955 0.286121 -0.008396 -0.372030 -0.003354 -0.088394
+ 14 O 0.000001 0.003137 0.000000 0.000435 0.000000 -0.000094
+ 15 Zn -0.003625 -0.087417 -0.000039 0.015766 -0.000062 0.000538
+ 16 O -0.003777 0.194419 -0.003382 0.007112 0.000000 0.000142
+ 17 Zn 0.182256 -0.370576 0.000714 -0.041589 0.000862 0.016029
+ 18 O -0.001513 -0.003334 0.000000 0.000867 0.000000 -0.000062
+ 19 Zn 0.002519 0.022993 0.000146 0.004414 -0.000094 -0.005303
+ 20 O -0.004247 -0.008342 0.000000 0.000721 0.000000 -0.000029
+ 7 8 9 10 11 12
+ 1 O -0.001520 -0.003561 0.182158 -0.004216 -0.004642 -0.000182
+ 2 Zn -0.003338 -0.089348 -0.369728 -0.008331 -0.305221 0.025613
+ 3 O -0.002921 0.158567 0.004618 -0.000023 0.007214 -0.004208
+ 4 Zn 0.005365 -0.529700 0.261472 0.004505 -0.213407 0.182309
+ 5 O -0.015702 0.159801 0.005355 -0.002925 0.000427 -0.001516
+ 6 Zn 0.159789 -0.352055 -0.529339 0.158596 0.004177 -0.003646
+ 7 O 8.263463 0.154270 0.181401 -0.018531 0.000873 0.000001
+ 8 Zn 0.154270 29.779856 -0.084632 0.008799 0.016345 0.002536
+ 9 Zn 0.181401 -0.084632 29.984155 0.150947 -0.041538 -0.004605
+ 10 O -0.018531 0.008799 0.150947 8.285490 0.000739 -0.003755
+ 11 Zn 0.000873 0.016345 -0.041538 0.000739 29.986238 0.182215
+ 12 O 0.000001 0.002536 -0.004605 -0.003755 0.182215 8.284106
+ 13 Zn 0.003152 0.023831 -0.306925 0.194246 -0.371066 0.150401
+ 14 O 0.000000 -0.000062 0.000869 0.000000 0.181482 -0.001523
+ 15 Zn -0.000093 -0.005278 0.004063 0.000137 -0.529719 0.002533
+ 16 O 0.000000 -0.000025 0.000730 0.000000 0.150803 -0.004179
+ 17 Zn 0.000431 0.004313 -0.211940 0.007117 0.261411 -0.004647
+ 18 O 0.000000 -0.000094 0.000422 0.000000 0.005356 0.000001
+ 19 Zn -0.000062 0.000535 0.016630 -0.000016 -0.084636 -0.003582
+ 20 O 0.000000 0.000142 0.007225 -0.003381 0.004557 -0.003748
+ 13 14 15 16 17 18
+ 1 O 0.025955 0.000001 -0.003625 -0.003777 0.182256 -0.001513
+ 2 Zn 0.286121 0.003137 -0.087417 0.194419 -0.370576 -0.003334
+ 3 O -0.008396 0.000000 -0.000039 -0.003382 0.000714 0.000000
+ 4 Zn -0.372030 0.000435 0.015766 0.007112 -0.041589 0.000867
+ 5 O -0.003354 0.000000 -0.000062 0.000000 0.000862 0.000000
+ 6 Zn -0.088394 -0.000094 0.000538 0.000142 0.016029 -0.000062
+ 7 O 0.003152 0.000000 -0.000093 0.000000 0.000431 0.000000
+ 8 Zn 0.023831 -0.000062 -0.005278 -0.000025 0.004313 -0.000094
+ 9 Zn -0.306925 0.000869 0.004063 0.000730 -0.211940 0.000422
+ 10 O 0.194246 0.000000 0.000137 0.000000 0.007117 0.000000
+ 11 Zn -0.371066 0.181482 -0.529719 0.150803 0.261411 0.005356
+ 12 O 0.150401 -0.001523 0.002533 -0.004179 -0.004647 0.000001
+ 13 Zn 29.874251 -0.003362 0.024103 -0.008385 -0.303755 0.003138
+ 14 O -0.003362 8.263203 0.159880 -0.018542 0.005360 -0.015702
+ 15 Zn 0.024103 0.159880 29.779019 0.158546 -0.085038 0.154213
+ 16 O -0.008385 -0.018542 0.158546 8.285647 0.004576 -0.002923
+ 17 Zn -0.303755 0.005360 -0.085038 0.004576 29.982612 0.181533
+ 18 O 0.003138 -0.015702 0.154213 -0.002923 0.181533 8.263341
+ 19 Zn -0.090344 0.154343 -0.352000 0.008822 -0.529094 0.159713
+ 20 O 0.194255 -0.002924 0.008695 -0.000023 0.150842 -0.018516
+ 19 20
+ 1 O 0.002519 -0.004247
+ 2 Zn 0.022993 -0.008342
+ 3 O 0.000146 0.000000
+ 4 Zn 0.004414 0.000721
+ 5 O -0.000094 0.000000
+ 6 Zn -0.005303 -0.000029
+ 7 O -0.000062 0.000000
+ 8 Zn 0.000535 0.000142
+ 9 Zn 0.016630 0.007225
+ 10 O -0.000016 -0.003381
+ 11 Zn -0.084636 0.004557
+ 12 O -0.003582 -0.003748
+ 13 Zn -0.090344 0.194255
+ 14 O 0.154343 -0.002924
+ 15 Zn -0.352000 0.008695
+ 16 O 0.008822 -0.000023
+ 17 Zn -0.529094 0.150842
+ 18 O 0.159713 -0.018516
+ 19 Zn 29.780307 0.158624
+ 20 O 0.158624 8.285483
+ Mulliken charges:
+ 1
+ 1 O -0.794596
+ 2 Zn 0.778225
+ 3 O -0.769475
+ 4 Zn 0.748213
+ 5 O -0.726314
+ 6 Zn 0.756058
+ 7 O -0.726577
+ 8 Zn 0.755762
+ 9 Zn 0.748662
+ 10 O -0.769397
+ 11 Zn 0.748394
+ 12 O -0.794125
+ 13 Zn 0.776559
+ 14 O -0.726501
+ 15 Zn 0.755777
+ 16 O -0.769559
+ 17 Zn 0.748583
+ 18 O -0.726440
+ 19 Zn 0.756082
+ 20 O -0.769333
+ Sum of Mulliken charges = 0.00000
+ Mulliken charges with hydrogens summed into heavy atoms:
+ 1
+ 1 O -0.794596
+ 2 Zn 0.778225
+ 3 O -0.769475
+ 4 Zn 0.748213
+ 5 O -0.726314
+ 6 Zn 0.756058
+ 7 O -0.726577
+ 8 Zn 0.755762
+ 9 Zn 0.748662
+ 10 O -0.769397
+ 11 Zn 0.748394
+ 12 O -0.794125
+ 13 Zn 0.776559
+ 14 O -0.726501
+ 15 Zn 0.755777
+ 16 O -0.769559
+ 17 Zn 0.748583
+ 18 O -0.726440
+ 19 Zn 0.756082
+ 20 O -0.769333
+ Electronic spatial extent (au): <R**2>= 11592.0846
+ Charge= 0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+ X= -0.0004 Y= -0.0010 Z= 0.0237 Tot= 0.0237
+ Quadrupole moment (field-independent basis, Debye-Ang):
+ XX= -192.4318 YY= -191.4252 ZZ= -184.3386
+ XY= 0.0238 XZ= -0.0048 YZ= -2.7327
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+ XX= -3.0332 YY= -2.0267 ZZ= 5.0599
+ XY= 0.0238 XZ= -0.0048 YZ= -2.7327
+ Octapole moment (field-independent basis, Debye-Ang**2):
+ XXX= -0.0105 YYY= -0.0097 ZZZ= 0.2429 XYY= -0.0022
+ XXY= 0.0116 XXZ= 0.0421 XZZ= -0.0071 YZZ= 0.0248
+ YYZ= 0.0974 XYZ= 0.0003
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX= -6310.6067 YYYY= -2064.4894 ZZZZ= -1670.0235 XXXY= 1.0751
+ XXXZ= -0.0052 YYYX= 0.1518 YYYZ= 118.3056 ZZZX= -0.0557
+ ZZZY= -63.4182 XXYY= -1382.1121 XXZZ= -1328.9188 YYZZ= -592.7646
+ XXYZ= -230.7363 YYXZ= 0.0085 ZZXY= -0.3183
+ N-N= 1.019333928861D+04 E-N=-6.474175598100D+04 KE= 1.850409095053D+04
+ Leave Link 601 at Mon Nov 23 17:11:58 2015, MaxMem= 196608000 cpu: 4.3
+ (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l9999.exe)
+ 1\1\GINC-G2NODEN12\SP\RPBEPBE TD-FC\6-31G(d)\O10Zn10\G4ROSENDO\23-Nov-
+ 2015\0\\#p pbepbe/6-31G* td(singlets,nstates=10)\\ZnO 10\\0,1\O,0,3.25
+ 422625,1.27930585,-2.54529614\Zn,0,2.24859735,-0.44790645,-2.74547013\
+ O,0,3.22448354,-2.01425234,-3.19002709\Zn,0,3.40374636,-1.80554341,-5.
+ 20959503\O,0,5.25270943,-2.29560427,-5.24774549\Zn,0,5.99419054,-0.542
+ 86846,-5.22935256\O,0,6.28848283,-0.42881245,-3.16157625\Zn,0,5.123246
+ 14,-1.93265943,-3.19033674\Zn,0,4.96040891,0.94341796,-3.28777063\O,0,
+ 5.13698492,1.15172617,-5.3069589\Zn,0,0.6020185,-0.16611529,-5.2830876
+ 3\O,0,2.30611968,-0.50267796,-6.02913818\Zn,0,3.31139087,1.22419605,-5
+ .82287052\O,0,-0.72661336,1.20584185,-5.41057105\Zn,0,-0.43367086,1.32
+ 094499,-3.34238586\O,0,0.42394706,-0.37365245,-3.26432151\Zn,0,2.15599
+ 088,2.58444037,-3.3610289\O,0,0.30716576,3.0737605,-3.32446397\Zn,0,0.
+ 43812201,2.71026983,-5.38146546\O,0,2.33665319,2.79214294,-5.38100795\
+ \Version=ES64L-G09RevD.01\State=1-A\HF=-18540.1543241\RMSD=3.897e-09\P
+ G=C01 [X(O10Zn10)]\\@
+
+
+ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD.
+
+ -- NEWTON'S SEVENTH LAW
+ Job cpu time: 0 days 2 hours 14 minutes 10.9 seconds.
+ File lengths (MBytes): RWF= 597 Int= 0 D2E= 0 Chk= 98 Scr= 1
+ Normal termination of Gaussian 09 at Mon Nov 23 17:12:00 2015.
--
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