From 827f7b22d0f3478b84eaa508a7aafc739f22b6b8 Mon Sep 17 00:00:00 2001 From: "rosendo.valero" 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*(?PGaussian)\s*(?P[0-9]*:\s.*)") + ] + ), + SM(name = 'globalparams', + startReStr = r"\s*%\w*=", + subFlags = SM.SubFlags.Unordered, + forwardMatch = True, + subMatchers = [ + SM(r"\s*%[Cc]hk=(?P[A-Za-z0-9.]*)"), + SM(r"\s*%[Mm]em=(?P[A-Za-z0-9.]*)"), + SM(r"\s*%[Nn][Pp]roc=(?P[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[-+0-9]+) Multiplicity =\s*(?P[0-9]+)"), + SM(r"\s*(?P\w+)\s+(?P[-+0-9EeDd.]+)\s+(?P[-+0-9EeDd.]+)\s+(?P[-+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): = 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 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> * + <0|del|b> * + 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>* + (<0|rxdel|b>*)*] + 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>* + (<0|r|b>*)*] (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 =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 =0.000 + 189 ->191 0.70280 + + Excited State 3: Singlet-A 2.1707 eV 571.17 nm f=0.0002 =0.000 + 187 ->191 0.70047 + + Excited State 4: Singlet-A 2.1729 eV 570.59 nm f=0.0321 =0.000 + 188 ->191 0.70152 + + Excited State 5: Singlet-A 2.3613 eV 525.08 nm f=0.0000 =0.000 + 186 ->191 0.70376 + + Excited State 6: Singlet-A 2.5806 eV 480.44 nm f=0.0000 =0.000 + 182 ->191 0.10187 + 185 ->191 0.69750 + + Excited State 7: Singlet-A 2.6660 eV 465.06 nm f=0.0161 =0.000 + 183 ->191 0.49928 + 184 ->191 0.49393 + + Excited State 8: Singlet-A 2.6744 eV 463.59 nm f=0.0000 =0.000 + 182 ->191 0.69705 + + Excited State 9: Singlet-A 2.6824 eV 462.21 nm f=0.0028 =0.000 + 181 ->191 0.70469 + + Excited State 10: Singlet-A 2.7064 eV 458.11 nm f=0.0500 =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): = 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. -- GitLab