diff --git a/Manuscript/CBD.aux b/Manuscript/CBD.aux deleted file mode 100644 index 2b8db25..0000000 --- a/Manuscript/CBD.aux +++ /dev/null @@ -1,58 +0,0 @@ -\relax -\providecommand\hyper@newdestlabel[2]{} -\providecommand\HyperFirstAtBeginDocument{\AtBeginDocument} -\HyperFirstAtBeginDocument{\ifx\hyper@anchor\@undefined -\global\let\oldcontentsline\contentsline -\gdef\contentsline#1#2#3#4{\oldcontentsline{#1}{#2}{#3}} -\global\let\oldnewlabel\newlabel -\gdef\newlabel#1#2{\newlabelxx{#1}#2} -\gdef\newlabelxx#1#2#3#4#5#6{\oldnewlabel{#1}{{#2}{#3}}} -\AtEndDocument{\ifx\hyper@anchor\@undefined -\let\contentsline\oldcontentsline -\let\newlabel\oldnewlabel -\fi} -\fi} -\global\let\hyper@last\relax -\gdef\HyperFirstAtBeginDocument#1{#1} -\providecommand\HyField@AuxAddToFields[1]{} -\providecommand\HyField@AuxAddToCoFields[2]{} -\citation{bally_cyclobutadiene_1980} -\citation{noauthor_aromaticity_nodate} -\citation{baeyer_ueber_1885} -\citation{reeves_further_1969} -\citation{irngartinger_bonding_1983,ermer_three_1983,kreile_uv_1986} -\bibdata{CBDNotes,CBD} -\bibcite{bally_cyclobutadiene_1980}{{1}{}{{Bally and Masamune}}{{Bally, and Masamune}}} -\bibcite{noauthor_aromaticity_nodate}{{2}{}{{noa}}{{}}} -\bibcite{baeyer_ueber_1885}{{3}{}{{Baeyer}}{{}}} -\newlabel{FirstPage}{{}{1}{}{section*.1}{}} -\@writefile{toc}{\contentsline {title}{Reference energies for cyclobutadiene}{1}{section*.2}\protected@file@percent } -\@writefile{toc}{\contentsline {abstract}{Abstract}{1}{section*.1}\protected@file@percent } -\@writefile{toc}{\contentsline {section}{\numberline {I}Introduction}{1}{section*.3}\protected@file@percent } -\newlabel{sec:intro}{{I}{1}{}{section*.3}{}} -\@writefile{lof}{\contentsline {figure}{\numberline {1}{\ignorespaces Here comes the caption of the figure.}}{1}{figure.1}\protected@file@percent } -\newlabel{fig:CBD}{{1}{1}{Here comes the caption of the figure}{figure.1}{}} -\@writefile{toc}{\contentsline {section}{\numberline {II}Computational methods}{1}{section*.4}\protected@file@percent } -\newlabel{sec:compdet}{{II}{1}{}{section*.4}{}} -\@writefile{toc}{\contentsline {subsection}{\numberline {A}CIPSI}{1}{section*.5}\protected@file@percent } -\newlabel{sec:CIPSI}{{II\tmspace +\thinmuskip {.1667em}A}{1}{}{section*.5}{}} -\@writefile{toc}{\contentsline {subsection}{\numberline {B}Coupled-Cluster}{1}{section*.6}\protected@file@percent } -\newlabel{sec:CC}{{II\tmspace +\thinmuskip {.1667em}B}{1}{}{section*.6}{}} -\@writefile{toc}{\contentsline {subsection}{\numberline {C}CASPT2/NEVPT2}{1}{section*.7}\protected@file@percent } -\newlabel{sec:CAS}{{II\tmspace +\thinmuskip {.1667em}C}{1}{}{section*.7}{}} -\@writefile{toc}{\contentsline {subsection}{\numberline {D}Spin-Flip}{1}{section*.8}\protected@file@percent } -\newlabel{sec:sf}{{II\tmspace +\thinmuskip {.1667em}D}{1}{}{section*.8}{}} -\@writefile{toc}{\contentsline {section}{\numberline {III}Results and discussion}{1}{section*.9}\protected@file@percent } -\newlabel{sec:res}{{III}{1}{}{section*.9}{}} -\@writefile{toc}{\contentsline {subsection}{\numberline {A}Excited States}{1}{section*.10}\protected@file@percent } -\@writefile{toc}{\contentsline {subsection}{\numberline {B}Automerization}{1}{section*.11}\protected@file@percent } -\@writefile{toc}{\contentsline {section}{\numberline {IV}Conclusion}{1}{section*.12}\protected@file@percent } -\newlabel{sec:res}{{IV}{1}{}{section*.12}{}} -\@writefile{toc}{\contentsline {section}{\numberline {}Acknowledgments}{1}{section*.13}\protected@file@percent } -\bibcite{reeves_further_1969}{{4}{}{{Reeves et~al.}}{{Reeves, Henery, and Pettit}}} -\bibcite{irngartinger_bonding_1983}{{5}{}{{Irngartinger and Nixdorf}}{{Irngartinger, and Nixdorf}}} -\bibcite{ermer_three_1983}{{6}{}{{Ermer and Heilbronner}}{{Ermer, and Heilbronner}}} -\bibcite{kreile_uv_1986}{{7}{}{{Kreile et~al.}}{{Kreile, Münzel, Schweig, and Specht}}} -\bibstyle{achemso} -\newlabel{LastBibItem}{{7}{2}{}{section*.13}{}} -\newlabel{LastPage}{{}{2}{}{}{}} diff --git a/Manuscript/CBD.log b/Manuscript/CBD.log deleted file mode 100644 index 2038ef2..0000000 --- a/Manuscript/CBD.log +++ /dev/null @@ -1,849 +0,0 @@ -This is pdfTeX, Version 3.14159265-2.6-1.40.21 (TeX Live 2020) (preloaded format=pdflatex 2020.6.14) 25 MAR 2021 15:21 -entering extended mode - restricted \write18 enabled. - file:line:error style messages enabled. - %&-line parsing enabled. -**CBD.tex -(./CBD.tex -LaTeX2e <2020-02-02> patch level 5 -L3 programming layer <2020-06-03> -(/Users/loos/Library/texmf/tex/latex/revtex4-2/tex/latex/revtex/revtex4-1.cls -Document Class: revtex4-1 2010/07/25/20:33:00 4.1r (http://publish.aps.org/revt -ex4/ for documentation) - Copyright (c) 2009 The American Physical Society. - mailto:revtex@aps.org - Licensed under the LPPL: -http://www.ctan.org/tex-archive/macros/latex/base/lppl.txt - Arthur Ogawa - Based on work by David Carlisle . -ltxutil[2010/07/25/20:33:00 4.1r utilities package (portions licensed from W. E -. Baxter web at superscript.com)] -LaTeX Info: Redefining \@centercr on input line 308. -Class revtex4-1 Info: Repairing broken LaTeX eqnarray on input line 358. -\eqncolsep=\skip47 -Class revtex4-1 Info: Repairing hyperref-unfriendly LaTeX definition of \mpfoot -note on input line 433. -Class revtex4-1 Info: Repairing broken LateX \@sect on input line 755. -\intertabularlinepenalty=\count167 -\@tbpen=\count168 -\@arstrutbox@hline=\box45 -Class revtex4-1 Info: Repairing broken LaTeX \@xbitor on input line 1786. -Class revtex4-1 Info: Making \typeout \long on input line 2046. -ltxfront[2010/07/25/20:33:00 4.1r frontmatter package (AO,DPC)] -\c@affil=\count169 -\c@collab=\count170 -\absbox=\box46 -ltxgrid[2010/07/25/20:33:00 4.1r page grid package (portions licensed from W. E -. Baxter web at superscript.com)] -\c@linecount=\count171 -\output@latex=\toks15 -\box@size@1=\box47 -\box@size@2=\box48 -\@protection@box=\box49 -\@topmark@saved=\toks16 -\footins@saved=\box50 -\footins@recovered=\box51 -\column@recovered=\box52 -\pagesofar=\box53 -\footsofar=\box54 -\pagegrid@col=\count172 - -Class revtex4-1 Warning: Failed to recognize \@vspace, \@vspacer, \@no@pgbk, \@ -newline, and \\; no patches applied. Please get a more up-to-date class, . - -\c@part=\count173 -\c@section=\count174 -\c@subsection=\count175 -\c@subsubsection=\count176 -\c@paragraph=\count177 -\c@subparagraph=\count178 -\abovecaptionskip=\skip48 -\belowcaptionskip=\skip49 -\c@figure=\count179 -\fbox@1=\box55 -\c@table=\count180 -\fbox@2=\box56 -\c@video=\count181 -\fbox@4=\box57 -\@bibdataout=\write3 -\widetext@top=\box58 -\widetext@bot=\box59 -Class revtex4-1 Info: Selecting society aip on input line 7542. -(/Users/loos/Library/texmf/tex/latex/revtex4-2/tex/latex/revtex/aip4-1.rtx -File: aip4-1.rtx 2010/07/25 4.1r AIP substyle for REVTeX -Class revtex4-1 Info: RevTeX society AIP selected on input line 67. -) -Class revtex4-1 Info: Selecting journal jcp on input line 7544. - -Using journal substyle jcp. -Class revtex4-1 Info: Reading file aps10pt4-1.rtx on input line 7547. -(/Users/loos/Library/texmf/tex/latex/revtex4-2/tex/latex/revtex/aps10pt4-1.rtx -File: aps10pt4-1 2010/07/25/20:33:00 4.1r (http://publish.aps.org/revtex4/ for -documentation) -Class revtex4-1 Info: RevTeX pointsize 10pt selected on input line 30. -) -Class revtex4-1 Info: Overriding 10pt on input line 7547. -(/usr/local/texlive/2020/texmf-dist/tex/latex/textcase/textcase.sty -Package: textcase 2019/09/14 v1.00 Text only upper/lower case changing (DPC) -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/url/url.sty -\Urlmuskip=\muskip16 -Package: url 2013/09/16 ver 3.4 Verb mode for urls, etc. -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/natbib/natbib.sty -Package: natbib 2010/09/13 8.31b (PWD, AO) -\bibhang=\skip50 -\bibsep=\skip51 -LaTeX Info: Redefining \cite on input line 694. -\c@NAT@ctr=\count182 -) -Class revtex4-1 Info: Repairing natbib's \BibitemShut on input line 7549. - -(/Users/loos/Library/texmf/tex/latex/revtex4-2/tex/latex/revtex/revsymb4-1.sty -Package: revsymb4-1 2010/07/25/20:33:00 4.1r (http://publish.aps.org/revtex4/ f -or documentation) -LaTeX Info: Redefining \REV@mathfrak on input line 119. -)) (/usr/local/texlive/2020/texmf-dist/tex/latex/graphics/graphicx.sty -Package: graphicx 2019/11/30 v1.2a Enhanced LaTeX Graphics (DPC,SPQR) - -(/usr/local/texlive/2020/texmf-dist/tex/latex/graphics/keyval.sty -Package: keyval 2014/10/28 v1.15 key=value parser (DPC) -\KV@toks@=\toks17 -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/graphics/graphics.sty -Package: graphics 2019/11/30 v1.4a Standard LaTeX Graphics (DPC,SPQR) - -(/usr/local/texlive/2020/texmf-dist/tex/latex/graphics/trig.sty -Package: trig 2016/01/03 v1.10 sin cos tan (DPC) -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/graphics-cfg/graphics.cfg -File: graphics.cfg 2016/06/04 v1.11 sample graphics configuration -) -Package graphics Info: Driver file: pdftex.def on input line 105. - -(/usr/local/texlive/2020/texmf-dist/tex/latex/graphics-def/pdftex.def -File: pdftex.def 2018/01/08 v1.0l Graphics/color driver for pdftex -)) -\Gin@req@height=\dimen134 -\Gin@req@width=\dimen135 -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/tools/dcolumn.sty -Package: dcolumn 2014/10/28 v1.06 decimal alignment package (DPC) - -(/usr/local/texlive/2020/texmf-dist/tex/latex/tools/array.sty -Package: array 2019/08/31 v2.4l Tabular extension package (FMi) -\col@sep=\dimen136 -\ar@mcellbox=\box60 -\extrarowheight=\dimen137 -\NC@list=\toks18 -\extratabsurround=\skip52 -\backup@length=\skip53 -\ar@cellbox=\box61 -)) -(/usr/local/texlive/2020/texmf-dist/tex/latex/tools/bm.sty -Package: bm 2019/07/24 v1.2d Bold Symbol Support (DPC/FMi) -\symboldoperators=\mathgroup4 -\symboldletters=\mathgroup5 -\symboldsymbols=\mathgroup6 -LaTeX Font Info: Redeclaring math alphabet \mathbf on input line 141. -LaTeX Info: Redefining \bm on input line 209. -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/xcolor/xcolor.sty -Package: xcolor 2016/05/11 v2.12 LaTeX color extensions (UK) - -(/usr/local/texlive/2020/texmf-dist/tex/latex/graphics-cfg/color.cfg -File: color.cfg 2016/01/02 v1.6 sample color configuration -) -Package xcolor Info: Driver file: pdftex.def on input line 225. -Package xcolor Info: Model `cmy' substituted by `cmy0' on input line 1348. -Package xcolor Info: Model `hsb' substituted by `rgb' on input line 1352. -Package xcolor Info: Model `RGB' extended on input line 1364. -Package xcolor Info: Model `HTML' substituted by `rgb' on input line 1366. -Package xcolor Info: Model `Hsb' substituted by `hsb' on input line 1367. -Package xcolor Info: Model `tHsb' substituted by `hsb' on input line 1368. -Package xcolor Info: Model `HSB' substituted by `hsb' on input line 1369. -Package xcolor Info: Model `Gray' substituted by `gray' on input line 1370. -Package xcolor Info: Model `wave' substituted by `hsb' on input line 1371. -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/microtype/microtype.sty -Package: microtype 2019/11/18 v2.7d Micro-typographical refinements (RS) -\MT@toks=\toks19 -\MT@count=\count183 -LaTeX Info: Redefining \textls on input line 790. -\MT@outer@kern=\dimen138 -LaTeX Info: Redefining \textmicrotypecontext on input line 1354. -\MT@listname@count=\count184 - -(/usr/local/texlive/2020/texmf-dist/tex/latex/microtype/microtype-pdftex.def -File: microtype-pdftex.def 2019/11/18 v2.7d Definitions specific to pdftex (RS) - -LaTeX Info: Redefining \lsstyle on input line 914. -LaTeX Info: Redefining \lslig on input line 914. -\MT@outer@space=\skip54 -) -Package microtype Info: Loading configuration file microtype.cfg. - -(/usr/local/texlive/2020/texmf-dist/tex/latex/microtype/microtype.cfg -File: microtype.cfg 2019/11/18 v2.7d microtype main configuration file (RS) -)) -(/usr/local/texlive/2020/texmf-dist/tex/latex/multirow/multirow.sty -Package: multirow 2019/05/31 v2.5 Span multiple rows of a table -\multirow@colwidth=\skip55 -\multirow@cntb=\count185 -\multirow@dima=\skip56 -\bigstrutjot=\dimen139 -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/amsmath/amscd.sty -Package: amscd 2017/04/14 v2.1 AMS Commutative Diagrams - -(/usr/local/texlive/2020/texmf-dist/tex/latex/amsmath/amsgen.sty -File: amsgen.sty 1999/11/30 v2.0 generic functions -\@emptytoks=\toks20 -\ex@=\dimen140 -) -\athelp@=\toks21 -\minaw@=\dimen141 -\bigaw@=\dimen142 -\minCDarrowwidth=\dimen143 -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/amsmath/amsmath.sty -Package: amsmath 2020/01/20 v2.17e AMS math features -\@mathmargin=\skip57 - -For additional information on amsmath, use the `?' option. -(/usr/local/texlive/2020/texmf-dist/tex/latex/amsmath/amstext.sty -Package: amstext 2000/06/29 v2.01 AMS text -LaTeX Info: Redefining \text on input line 28. -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/amsmath/amsbsy.sty -Package: amsbsy 1999/11/29 v1.2d Bold Symbols -LaTeX Info: Redefining \boldsymbol on input line 28. -\pmbraise@=\dimen144 -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/amsmath/amsopn.sty -Package: amsopn 2016/03/08 v2.02 operator names -) -\inf@bad=\count186 -LaTeX Info: Redefining \frac on input line 227. -\uproot@=\count187 -\leftroot@=\count188 -LaTeX Info: Redefining \overline on input line 389. -\classnum@=\count189 -\DOTSCASE@=\count190 -LaTeX Info: Redefining \ldots on input line 486. -LaTeX Info: Redefining \dots on input line 489. -LaTeX Info: Redefining \cdots on input line 610. -\Mathstrutbox@=\box62 -\strutbox@=\box63 -\big@size=\dimen145 -LaTeX Font Info: Redeclaring font encoding OML on input line 733. -LaTeX Font Info: Redeclaring font encoding OMS on input line 734. -\macc@depth=\count191 -\c@MaxMatrixCols=\count192 -\dotsspace@=\muskip17 -\c@parentequation=\count193 -\dspbrk@lvl=\count194 -\tag@help=\toks22 -\row@=\count195 -\column@=\count196 -\maxfields@=\count197 -\andhelp@=\toks23 -\eqnshift@=\dimen146 -\alignsep@=\dimen147 -\tagshift@=\dimen148 -\tagwidth@=\dimen149 -\totwidth@=\dimen150 -\lineht@=\dimen151 -\@envbody=\toks24 -\multlinegap=\skip58 -\multlinetaggap=\skip59 -\mathdisplay@stack=\toks25 -LaTeX Info: Redefining \[ on input line 2859. -LaTeX Info: Redefining \] on input line 2860. -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/amsfonts/amssymb.sty -Package: amssymb 2013/01/14 v3.01 AMS font symbols - -(/usr/local/texlive/2020/texmf-dist/tex/latex/amsfonts/amsfonts.sty -Package: amsfonts 2013/01/14 v3.01 Basic AMSFonts support -\symAMSa=\mathgroup7 -\symAMSb=\mathgroup8 -LaTeX Font Info: Redeclaring math symbol \hbar on input line 98. -LaTeX Font Info: Overwriting math alphabet `\mathfrak' in version `bold' -(Font) U/euf/m/n --> U/euf/b/n on input line 106. -LaTeX Info: Redefining \frak on input line 111. -LaTeX Info: Redefining \Bbb on input line 113. -)) -(/usr/local/texlive/2020/texmf-dist/tex/latex/physics/physics.sty -Package: physics - -(/usr/local/texlive/2020/texmf-dist/tex/latex/l3packages/xparse/xparse.sty -(/usr/local/texlive/2020/texmf-dist/tex/latex/l3kernel/expl3.sty -Package: expl3 2020-06-03 L3 programming layer (loader) - -(/usr/local/texlive/2020/texmf-dist/tex/latex/l3backend/l3backend-pdfmode.def -File: l3backend-pdfmode.def 2020-06-03 L3 backend support: PDF mode -\l__kernel_color_stack_int=\count198 -\l__pdf_internal_box=\box64 -)) -Package: xparse 2020-05-15 L3 Experimental document command parser - -(/usr/local/texlive/2020/texmf-dist/tex/latex/l3packages/xparse/xparse-generic. -tex -\l__xparse_current_arg_int=\count199 -\g__xparse_grabber_int=\count266 -\l__xparse_m_args_int=\count267 -\l__xparse_v_nesting_int=\count268 -))) (/usr/local/texlive/2020/texmf-dist/tex/latex/tools/longtable.sty -Package: longtable 2020/01/07 v4.13 Multi-page Table package (DPC) -\LTleft=\skip60 -\LTright=\skip61 -\LTpre=\skip62 -\LTpost=\skip63 -\LTchunksize=\count269 -\LTcapwidth=\dimen152 -\LT@head=\box65 -\LT@firsthead=\box66 -\LT@foot=\box67 -\LT@lastfoot=\box68 -\LT@cols=\count270 -\LT@rows=\count271 -\c@LT@tables=\count272 -\c@LT@chunks=\count273 -\LT@p@ftn=\toks26 -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/wrapfig/wrapfig.sty -\wrapoverhang=\dimen153 -\WF@size=\dimen154 -\c@WF@wrappedlines=\count274 -\WF@box=\box69 -\WF@everypar=\toks27 -Package: wrapfig 2003/01/31 v 3.6 -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/txfonts/txfonts.sty -Package: txfonts 2008/01/22 v3.2.1 -LaTeX Font Info: Redeclaring symbol font `operators' on input line 21. -LaTeX Font Info: Overwriting symbol font `operators' in version `normal' -(Font) OT1/cmr/m/n --> OT1/txr/m/n on input line 21. -LaTeX Font Info: Overwriting symbol font `operators' in version `bold' -(Font) OT1/cmr/bx/n --> OT1/txr/m/n on input line 21. -LaTeX Font Info: Overwriting symbol font `operators' in version `bold' -(Font) OT1/txr/m/n --> OT1/txr/bx/n on input line 22. -\symitalic=\mathgroup9 -LaTeX Font Info: Overwriting symbol font `italic' in version `bold' -(Font) OT1/txr/m/it --> OT1/txr/bx/it on input line 26. -LaTeX Font Info: Redeclaring math alphabet \mathbf on input line 29. -LaTeX Font Info: Redeclaring math alphabet \mathit on input line 30. -LaTeX Font Info: Overwriting math alphabet `\mathit' in version `normal' -(Font) OT1/cmr/m/it --> OT1/txr/m/it on input line 30. -LaTeX Font Info: Overwriting math alphabet `\mathit' in version `bold' -(Font) OT1/cmr/bx/it --> OT1/txr/m/it on input line 30. -LaTeX Font Info: Overwriting math alphabet `\mathit' in version `bold' -(Font) OT1/txr/m/it --> OT1/txr/bx/it on input line 31. -LaTeX Font Info: Redeclaring math alphabet \mathsf on input line 40. -LaTeX Font Info: Overwriting math alphabet `\mathsf' in version `normal' -(Font) OT1/cmss/m/n --> OT1/txss/m/n on input line 40. -LaTeX Font Info: Overwriting math alphabet `\mathsf' in version `bold' -(Font) OT1/cmss/bx/n --> OT1/txss/m/n on input line 40. -LaTeX Font Info: Overwriting math alphabet `\mathsf' in version `bold' -(Font) OT1/txss/m/n --> OT1/txss/b/n on input line 41. -LaTeX Font Info: Redeclaring math alphabet \mathtt on input line 50. -LaTeX Font Info: Overwriting math alphabet `\mathtt' in version `normal' -(Font) OT1/cmtt/m/n --> OT1/txtt/m/n on input line 50. -LaTeX Font Info: Overwriting math alphabet `\mathtt' in version `bold' -(Font) OT1/cmtt/m/n --> OT1/txtt/m/n on input line 50. -LaTeX Font Info: Overwriting math alphabet `\mathtt' in version `bold' -(Font) OT1/txtt/m/n --> OT1/txtt/b/n on input line 51. -LaTeX Font Info: Redeclaring symbol font `letters' on input line 58. -LaTeX Font Info: Overwriting symbol font `letters' in version `normal' -(Font) OML/cmm/m/it --> OML/txmi/m/it on input line 58. -LaTeX Font Info: Overwriting symbol font `letters' in version `bold' -(Font) OML/cmm/b/it --> OML/txmi/m/it on input line 58. -LaTeX Font Info: Overwriting symbol font `letters' in version `bold' -(Font) OML/txmi/m/it --> OML/txmi/bx/it on input line 59. -\symlettersA=\mathgroup10 -LaTeX Font Info: Overwriting symbol font `lettersA' in version `bold' -(Font) U/txmia/m/it --> U/txmia/bx/it on input line 67. -LaTeX Font Info: Redeclaring math alphabet \mathfrak on input line 70. -LaTeX Font Info: Redeclaring symbol font `symbols' on input line 77. -LaTeX Font Info: Overwriting symbol font `symbols' in version `normal' -(Font) OMS/cmsy/m/n --> OMS/txsy/m/n on input line 77. -LaTeX Font Info: Overwriting symbol font `symbols' in version `bold' -(Font) OMS/cmsy/b/n --> OMS/txsy/m/n on input line 77. -LaTeX Font Info: Overwriting symbol font `symbols' in version `bold' -(Font) OMS/txsy/m/n --> OMS/txsy/bx/n on input line 78. -LaTeX Font Info: Redeclaring symbol font `AMSa' on input line 93. -LaTeX Font Info: Overwriting symbol font `AMSa' in version `normal' -(Font) U/msa/m/n --> U/txsya/m/n on input line 93. -LaTeX Font Info: Overwriting symbol font `AMSa' in version `bold' -(Font) U/msa/m/n --> U/txsya/m/n on input line 93. -LaTeX Font Info: Overwriting symbol font `AMSa' in version `bold' -(Font) U/txsya/m/n --> U/txsya/bx/n on input line 94. -LaTeX Font Info: Redeclaring symbol font `AMSb' on input line 102. -LaTeX Font Info: Overwriting symbol font `AMSb' in version `normal' -(Font) U/msb/m/n --> U/txsyb/m/n on input line 102. -LaTeX Font Info: Overwriting symbol font `AMSb' in version `bold' -(Font) U/msb/m/n --> U/txsyb/m/n on input line 102. -LaTeX Font Info: Overwriting symbol font `AMSb' in version `bold' -(Font) U/txsyb/m/n --> U/txsyb/bx/n on input line 103. -\symsymbolsC=\mathgroup11 -LaTeX Font Info: Overwriting symbol font `symbolsC' in version `bold' -(Font) U/txsyc/m/n --> U/txsyc/bx/n on input line 113. -LaTeX Font Info: Redeclaring symbol font `largesymbols' on input line 120. -LaTeX Font Info: Overwriting symbol font `largesymbols' in version `normal' -(Font) OMX/cmex/m/n --> OMX/txex/m/n on input line 120. -LaTeX Font Info: Overwriting symbol font `largesymbols' in version `bold' -(Font) OMX/cmex/m/n --> OMX/txex/m/n on input line 120. -LaTeX Font Info: Overwriting symbol font `largesymbols' in version `bold' -(Font) OMX/txex/m/n --> OMX/txex/bx/n on input line 121. -\symlargesymbolsA=\mathgroup12 -LaTeX Font Info: Overwriting symbol font `largesymbolsA' in version `bold' -(Font) U/txexa/m/n --> U/txexa/bx/n on input line 129. -LaTeX Font Info: Redeclaring math symbol \mathsterling on input line 164. -LaTeX Info: Redefining \not on input line 1043. -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/mhchem/mhchem.sty -Package: mhchem 2018/06/22 v4.08 for typesetting chemical formulae - -(/usr/local/texlive/2020/texmf-dist/tex/latex/l3packages/l3keys2e/l3keys2e.sty -Package: l3keys2e 2020-05-15 LaTeX2e option processing using LaTeX3 keys -) (/usr/local/texlive/2020/texmf-dist/tex/latex/tools/calc.sty -Package: calc 2017/05/25 v4.3 Infix arithmetic (KKT,FJ) -\calc@Acount=\count275 -\calc@Bcount=\count276 -\calc@Adimen=\dimen155 -\calc@Bdimen=\dimen156 -\calc@Askip=\skip64 -\calc@Bskip=\skip65 -LaTeX Info: Redefining \setlength on input line 80. -LaTeX Info: Redefining \addtolength on input line 81. -\calc@Ccount=\count277 -\calc@Cskip=\skip66 -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/chemgreek/chemgreek.sty -Package: chemgreek 2020/01/16 v1.1a interface for upright Greek letters for use - in chemistry (CN) -\l__chemgreek_tmpa_int=\count278 -\g__chemgreek_tmpa_int=\count279 -) -\l__mhchem_ce_distanceFromLastComma_int=\count280 -\__mhchem_arrow_extPgfLength_skip=\skip67 -\mhchem@minispace@tmp=\skip68 -\mhchem@minibackspace@tmp=\skip69 -\mhchem@bondwidth=\skip70 -\mhchem@bondheight=\skip71 -\mhchem@smallbondwidth@tmpA=\skip72 -\mhchem@smallbondwidth@tmpB=\skip73 -\mhchem@smallbondwidth=\skip74 -\mhchem@bondtmp@minussidebearingleft=\skip75 -\mhchem@bondtmp@minussidebearingright=\skip76 -\l__mhchem_option_version_int=\count281 -\mhchem@option@minusmathsidebearingleft=\dimen157 -\mhchem@option@minusmathsidebearingright=\dimen158 -\mhchem@option@minustextsidebearingleft=\dimen159 -\mhchem@option@minustextsidebearingright=\dimen160 -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/base/inputenc.sty -Package: inputenc 2018/08/11 v1.3c Input encoding file -\inpenc@prehook=\toks28 -\inpenc@posthook=\toks29 -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/base/fontenc.sty -Package: fontenc 2020/02/11 v2.0o Standard LaTeX package -LaTeX Font Info: Trying to load font information for T1+txr on input line 11 -2. - -(/usr/local/texlive/2020/texmf-dist/tex/latex/txfonts/t1txr.fd -File: t1txr.fd 2000/12/15 v3.1 -)) -(/usr/local/texlive/2020/texmf-dist/tex/latex/hyperref/hyperref.sty -Package: hyperref 2020-05-15 v7.00e Hypertext links for LaTeX - -(/usr/local/texlive/2020/texmf-dist/tex/generic/ltxcmds/ltxcmds.sty -Package: ltxcmds 2019/12/15 v1.24 LaTeX kernel commands for general use (HO) -) -(/usr/local/texlive/2020/texmf-dist/tex/generic/iftex/iftex.sty -Package: iftex 2020/03/06 v1.0d TeX engine tests -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/pdftexcmds/pdftexcmds.sty -Package: pdftexcmds 2020-06-04 v0.32 Utility functions of pdfTeX for LuaTeX (HO -) - -(/usr/local/texlive/2020/texmf-dist/tex/generic/infwarerr/infwarerr.sty -Package: infwarerr 2019/12/03 v1.5 Providing info/warning/error messages (HO) -) -Package pdftexcmds Info: \pdf@primitive is available. -Package pdftexcmds Info: \pdf@ifprimitive is available. -Package pdftexcmds Info: \pdfdraftmode found. -) -(/usr/local/texlive/2020/texmf-dist/tex/generic/kvsetkeys/kvsetkeys.sty -Package: kvsetkeys 2019/12/15 v1.18 Key value parser (HO) -) -(/usr/local/texlive/2020/texmf-dist/tex/generic/kvdefinekeys/kvdefinekeys.sty -Package: kvdefinekeys 2019-12-19 v1.6 Define keys (HO) -) -(/usr/local/texlive/2020/texmf-dist/tex/generic/pdfescape/pdfescape.sty -Package: pdfescape 2019/12/09 v1.15 Implements pdfTeX's escape features (HO) -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/hycolor/hycolor.sty -Package: hycolor 2020-01-27 v1.10 Color options for hyperref/bookmark (HO) -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/letltxmacro/letltxmacro.sty -Package: letltxmacro 2019/12/03 v1.6 Let assignment for LaTeX macros (HO) -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/auxhook/auxhook.sty -Package: auxhook 2019-12-17 v1.6 Hooks for auxiliary files (HO) -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/kvoptions/kvoptions.sty -Package: kvoptions 2019/11/29 v3.13 Key value format for package options (HO) -) -\@linkdim=\dimen161 -\Hy@linkcounter=\count282 -\Hy@pagecounter=\count283 - -(/usr/local/texlive/2020/texmf-dist/tex/latex/hyperref/pd1enc.def -File: pd1enc.def 2020-05-15 v7.00e Hyperref: PDFDocEncoding definition (HO) -Now handling font encoding PD1 ... -... no UTF-8 mapping file for font encoding PD1 -) -(/usr/local/texlive/2020/texmf-dist/tex/generic/intcalc/intcalc.sty -Package: intcalc 2019/12/15 v1.3 Expandable calculations with integers (HO) -) -(/usr/local/texlive/2020/texmf-dist/tex/generic/etexcmds/etexcmds.sty -Package: etexcmds 2019/12/15 v1.7 Avoid name clashes with e-TeX commands (HO) -) -\Hy@SavedSpaceFactor=\count284 -Package hyperref Info: Option `colorlinks' set `true' on input line 4338. -Package hyperref Info: Option `breaklinks' set `true' on input line 4338. -Package hyperref Info: Hyper figures OFF on input line 4464. -Package hyperref Info: Link nesting OFF on input line 4469. -Package hyperref Info: Hyper index ON on input line 4472. -Package hyperref Info: Plain pages OFF on input line 4479. -Package hyperref Info: Backreferencing OFF on input line 4484. -Package hyperref Info: Implicit mode ON; LaTeX internals redefined. -Package hyperref Info: Bookmarks ON on input line 4717. -LaTeX Info: Redefining \href on input line 4987. -\c@Hy@tempcnt=\count285 -LaTeX Info: Redefining \url on input line 5076. -\XeTeXLinkMargin=\dimen162 - -(/usr/local/texlive/2020/texmf-dist/tex/generic/bitset/bitset.sty -Package: bitset 2019/12/09 v1.3 Handle bit-vector datatype (HO) - -(/usr/local/texlive/2020/texmf-dist/tex/generic/bigintcalc/bigintcalc.sty -Package: bigintcalc 2019/12/15 v1.5 Expandable calculations on big integers (HO -) -)) -\Fld@menulength=\count286 -\Field@Width=\dimen163 -\Fld@charsize=\dimen164 -Package hyperref Info: Hyper figures OFF on input line 6347. -Package hyperref Info: Link nesting OFF on input line 6352. -Package hyperref Info: Hyper index ON on input line 6355. -Package hyperref Info: backreferencing OFF on input line 6362. -Package hyperref Info: Link coloring ON on input line 6365. -Package hyperref Info: Link coloring with OCG OFF on input line 6372. -Package hyperref Info: PDF/A mode OFF on input line 6377. -LaTeX Info: Redefining \ref on input line 6417. -LaTeX Info: Redefining \pageref on input line 6421. - -(/usr/local/texlive/2020/texmf-dist/tex/generic/atbegshi/atbegshi.sty -Package: atbegshi 2019/12/05 v1.19 At begin shipout hook (HO) -) -\Hy@abspage=\count287 -\c@Item=\count288 -\c@Hfootnote=\count289 -) -Package hyperref Info: Driver (autodetected): hpdftex. - -(/usr/local/texlive/2020/texmf-dist/tex/latex/hyperref/hpdftex.def -File: hpdftex.def 2020-05-15 v7.00e Hyperref driver for pdfTeX - -(/usr/local/texlive/2020/texmf-dist/tex/latex/atveryend/atveryend.sty -Package: atveryend 2019-12-11 v1.11 Hooks at the very end of document (HO) -) -\Fld@listcount=\count290 -\c@bookmark@seq@number=\count291 - -(/usr/local/texlive/2020/texmf-dist/tex/latex/rerunfilecheck/rerunfilecheck.sty -Package: rerunfilecheck 2019/12/05 v1.9 Rerun checks for auxiliary files (HO) - -(/usr/local/texlive/2020/texmf-dist/tex/generic/uniquecounter/uniquecounter.sty -Package: uniquecounter 2019/12/15 v1.4 Provide unlimited unique counter (HO) -) -Package uniquecounter Info: New unique counter `rerunfilecheck' on input line 2 -86. -) -\Hy@SectionHShift=\skip77 -) (/usr/local/texlive/2020/texmf-dist/tex/generic/ulem/ulem.sty -\UL@box=\box70 -\UL@hyphenbox=\box71 -\UL@skip=\skip78 -\UL@hook=\toks30 -\UL@height=\dimen165 -\UL@pe=\count292 -\UL@pixel=\dimen166 -\ULC@box=\box72 -Package: ulem 2019/11/18 -\ULdepth=\dimen167 -) -Class revtex4-1 Info: Unrecognized array package. Please update this document c -lass! (Proceeding with fingers crossed.) on input line 189. -Class revtex4-1 Info: Patching unrecognized longtable package. (Proceeding with - fingers crossed) on input line 189. -Class revtex4-1 Info: cite was not loaded (OK!) on input line 189. -Class revtex4-1 Info: mcite was not loaded (OK!) on input line 189. -Class revtex4-1 Info: multicol was not loaded (OK!) on input line 189. - (./CBD.aux - -LaTeX Warning: Label `sec:res' multiply defined. - -) -\openout1 = `CBD.aux'. - -LaTeX Font Info: Checking defaults for OML/txmi/m/it on input line 189. -LaTeX Font Info: Trying to load font information for OML+txmi on input line -189. - (/usr/local/texlive/2020/texmf-dist/tex/latex/txfonts/omltxmi.fd -File: omltxmi.fd 2000/12/15 v3.1 -) -LaTeX Font Info: ... okay on input line 189. -LaTeX Font Info: Checking defaults for OMS/txsy/m/n on input line 189. -LaTeX Font Info: Trying to load font information for OMS+txsy on input line -189. - -(/usr/local/texlive/2020/texmf-dist/tex/latex/txfonts/omstxsy.fd -File: omstxsy.fd 2000/12/15 v3.1 -) -LaTeX Font Info: ... okay on input line 189. -LaTeX Font Info: Checking defaults for OT1/cmr/m/n on input line 189. -LaTeX Font Info: ... okay on input line 189. -LaTeX Font Info: Checking defaults for T1/cmr/m/n on input line 189. -LaTeX Font Info: ... okay on input line 189. -LaTeX Font Info: Checking defaults for TS1/cmr/m/n on input line 189. -LaTeX Font Info: ... okay on input line 189. -LaTeX Font Info: Checking defaults for OMX/txex/m/n on input line 189. -LaTeX Font Info: Trying to load font information for OMX+txex on input line -189. - -(/usr/local/texlive/2020/texmf-dist/tex/latex/txfonts/omxtxex.fd -File: omxtxex.fd 2000/12/15 v3.1 -) -LaTeX Font Info: ... okay on input line 189. -LaTeX Font Info: Checking defaults for U/txexa/m/n on input line 189. -LaTeX Font Info: Trying to load font information for U+txexa on input line 1 -89. - -(/usr/local/texlive/2020/texmf-dist/tex/latex/txfonts/utxexa.fd -File: utxexa.fd 2000/12/15 v3.1 -) -LaTeX Font Info: ... okay on input line 189. -LaTeX Font Info: Checking defaults for PD1/pdf/m/n on input line 189. -LaTeX Font Info: ... okay on input line 189. - -(/usr/local/texlive/2020/texmf-dist/tex/context/base/mkii/supp-pdf.mkii -[Loading MPS to PDF converter (version 2006.09.02).] -\scratchcounter=\count293 -\scratchdimen=\dimen168 -\scratchbox=\box73 -\nofMPsegments=\count294 -\nofMParguments=\count295 -\everyMPshowfont=\toks31 -\MPscratchCnt=\count296 -\MPscratchDim=\dimen169 -\MPnumerator=\count297 -\makeMPintoPDFobject=\count298 -\everyMPtoPDFconversion=\toks32 -) (/usr/local/texlive/2020/texmf-dist/tex/latex/epstopdf-pkg/epstopdf-base.sty -Package: epstopdf-base 2020-01-24 v2.11 Base part for package epstopdf - -(/usr/local/texlive/2020/texmf-dist/tex/latex/grfext/grfext.sty -Package: grfext 2019/12/03 v1.3 Manage graphics extensions (HO) -) -Package epstopdf-base Info: Redefining graphics rule for `.eps' on input line 4 -85. -Package grfext Info: Graphics extension search list: -(grfext) [.pdf,.png,.jpg,.mps,.jpeg,.jbig2,.jb2,.PDF,.PNG,.JPG,.JPE -G,.JBIG2,.JB2,.eps] -(grfext) \AppendGraphicsExtensions on input line 504. - -(/usr/local/texlive/2020/texmf-dist/tex/latex/latexconfig/epstopdf-sys.cfg -File: epstopdf-sys.cfg 2010/07/13 v1.3 Configuration of (r)epstopdf for TeX Liv -e -)) -LaTeX Info: Redefining \microtypecontext on input line 189. -Package microtype Info: Generating PDF output. -Package microtype Info: Character protrusion enabled (level 2). -Package microtype Info: Using default protrusion set `alltext'. -Package microtype Info: Automatic font expansion enabled (level 2), -(microtype) stretch: 20, shrink: 20, step: 1, non-selected. -Package microtype Info: Using default expansion set `basictext'. -LaTeX Info: Redefining \showhyphens on input line 189. -Package microtype Info: No adjustment of tracking. -Package microtype Info: No adjustment of interword spacing. -Package microtype Info: No adjustment of character kerning. - -(/usr/local/texlive/2020/texmf-dist/tex/latex/microtype/mt-ptm.cfg -File: mt-ptm.cfg 2006/04/20 v1.7 microtype config. file: Times (RS) -) - -Package chemgreek Info: Activating mapping `default' on line 189. - -\AtBeginShipoutBox=\box74 -Package hyperref Info: Link coloring ON on input line 189. - -(/usr/local/texlive/2020/texmf-dist/tex/latex/hyperref/nameref.sty -Package: nameref 2019/09/16 v2.46 Cross-referencing by name of section - -(/usr/local/texlive/2020/texmf-dist/tex/latex/refcount/refcount.sty -Package: refcount 2019/12/15 v3.6 Data extraction from label references (HO) -) -(/usr/local/texlive/2020/texmf-dist/tex/generic/gettitlestring/gettitlestring.s -ty -Package: gettitlestring 2019/12/15 v1.6 Cleanup title references (HO) -) -\c@section@level=\count299 -) -LaTeX Info: Redefining \ref on input line 189. -LaTeX Info: Redefining \pageref on input line 189. -LaTeX Info: Redefining \nameref on input line 189. - (./CBD.out) (./CBD.out) -\@outlinefile=\write4 -\openout4 = `CBD.out'. - -Class revtex4-1 Info: Taking \maketitle back from hyperref on input line 189. -\openout3 = `CBDNotes.bib'. - -LaTeX Font Info: Trying to load font information for T1+txss on input line 2 -13. - -(/usr/local/texlive/2020/texmf-dist/tex/latex/txfonts/t1txss.fd -File: t1txss.fd 2000/12/15 v3.1 -) -LaTeX Font Info: Font shape `T1/txss/m/n' will be -(Font) scaled to size 13.67995pt on input line 213. -Package microtype Info: Loading generic protrusion settings for font family -(microtype) `txss' (encoding: T1). -(microtype) For optimal results, create family-specific settings. -(microtype) See the microtype manual for details. -LaTeX Font Info: Font shape `T1/txss/b/n' in size <14.4> not available -(Font) Font shape `T1/txss/bx/n' tried instead on input line 213. -LaTeX Font Info: Font shape `T1/txss/bx/n' will be -(Font) scaled to size 13.67995pt on input line 213. -LaTeX Font Info: Font shape `T1/txss/m/n' will be -(Font) scaled to size 9.49997pt on input line 213. -LaTeX Font Info: Trying to load font information for OT1+txr on input line 2 -13. - -(/usr/local/texlive/2020/texmf-dist/tex/latex/txfonts/ot1txr.fd -File: ot1txr.fd 2000/12/15 v3.1 -) -(/usr/local/texlive/2020/texmf-dist/tex/latex/microtype/mt-cmr.cfg -File: mt-cmr.cfg 2013/05/19 v2.2 microtype config. file: Computer Modern Roman -(RS) -) -LaTeX Font Info: Trying to load font information for U+txsya on input line 2 -13. - -(/usr/local/texlive/2020/texmf-dist/tex/latex/txfonts/utxsya.fd -File: utxsya.fd 2000/12/15 v3.1 -) -LaTeX Font Info: Trying to load font information for U+txsyb on input line 2 -13. - -(/usr/local/texlive/2020/texmf-dist/tex/latex/txfonts/utxsyb.fd -File: utxsyb.fd 2000/12/15 v3.1 -) -LaTeX Font Info: Trying to load font information for U+txmia on input line 2 -13. - -(/usr/local/texlive/2020/texmf-dist/tex/latex/txfonts/utxmia.fd -File: utxmia.fd 2000/12/15 v3.1 -) -LaTeX Font Info: Trying to load font information for U+txsyc on input line 2 -13. - -(/usr/local/texlive/2020/texmf-dist/tex/latex/txfonts/utxsyc.fd -File: utxsyc.fd 2000/12/15 v3.1 -) -LaTeX Font Info: Font shape `T1/txss/m/n' will be -(Font) scaled to size 6.64998pt on input line 213. -LaTeX Font Info: Font shape `T1/txss/m/n' will be -(Font) scaled to size 8.54997pt on input line 216. -LaTeX Font Info: Font shape `T1/txss/b/n' in size <9> not available -(Font) Font shape `T1/txss/bx/n' tried instead on input line 216. -LaTeX Font Info: Font shape `T1/txss/bx/n' will be -(Font) scaled to size 8.54997pt on input line 216. - -File: figure2.png Graphic file (type png) - -Package pdftex.def Info: figure2.png used on input line 223. -(pdftex.def) Requested size: 147.6015pt x 196.6465pt. - (./CBD.bbl -Underfull \hbox (badness 10000) in paragraph at lines 44--51 - []\T1/txr/m/n/8 (+20) Baeyer, A. Ue-ber Poly-acetylen-verbindun-gen. - [] - - -Underfull \hbox (badness 10000) in paragraph at lines 44--51 - \T1/txr/m/it/8 (+20) 18\T1/txr/m/n/8 (+20) , 2269--2281, _eprint: https://chem -istry- - [] - -[1{/usr/local/texlive/2020/texmf-var/fonts/map/pdftex/updmap/pdftex.map} <./fig -ure2.png>] -Underfull \hbox (badness 4229) in paragraph at lines 60--68 - []\T1/txr/m/n/8 (+20) Irngartinger, H.; Nix-dorf, M. Bond-ing Elec-tron Den-si -ty Dis-tri-bu- - [] - - -Underfull \hbox (badness 5681) in paragraph at lines 60--68 - \T1/txr/m/n/8 (+20) tion in Tetra-tert-butylcyclobutadiene^^V A Molecule with -an Ob- - [] - - -Underfull \hbox (badness 8113) in paragraph at lines 60--68 - \T1/txr/m/n/8 (+20) vi-ously Non-Square Four-Membered ring. \T1/txr/m/it/8 (+2 -0) 22\T1/txr/m/n/8 (+20) , 403--404, _eprint: - [] - -) - -Class revtex4-1 Warning: Environment acknowledgements is obsolete; -Use acknowledgments instead. - -[2] -Package atveryend Info: Empty hook `AfterLastShipout' on input line 284. - (./CBD.aux) -Package atveryend Info: Executing hook `AtVeryEndDocument' on input line 284. -Package atveryend Info: Executing hook `AtEndAfterFileList' on input line 284. -Package rerunfilecheck Info: File `CBD.out' has not changed. -(rerunfilecheck) Checksum: 9DA1CAB508FBF0971A1AC521A37FD793;791. - - -LaTeX Warning: There were multiply-defined labels. - - ) -Here is how much of TeX's memory you used: - 13915 strings out of 480478 - 211996 string characters out of 5899595 - 539781 words of memory out of 5000000 - 29455 multiletter control sequences out of 15000+600000 - 605538 words of font info for 243 fonts, out of 8000000 for 9000 - 1141 hyphenation exceptions out of 8191 - 44i,6n,42p,2052b,511s stack positions out of 5000i,500n,10000p,200000b,80000s -{/usr/local/texlive/2020/texmf-dist/fonts/enc/dvips/base/8r.enc} -Output written on CBD.pdf (2 pages, 89445 bytes). -PDF statistics: - 118 PDF objects out of 1000 (max. 8388607) - 104 compressed objects within 2 object streams - 24 named destinations out of 1000 (max. 500000) - 61038 words of extra memory for PDF output out of 61914 (max. 10000000) - diff --git a/Manuscript/CBD.out b/Manuscript/CBD.out deleted file mode 100644 index b5e5f16..0000000 --- a/Manuscript/CBD.out +++ /dev/null @@ -1,13 +0,0 @@ -\BOOKMARK [0][-]{section*.2}{Reference energies for cyclobutadiene}{}% 2 -\BOOKMARK [1][-]{section*.1}{Abstract}{section*.2}% 1 -\BOOKMARK [1][-]{section*.3}{Introduction}{section*.2}% 3 -\BOOKMARK [1][-]{section*.4}{Computational methods}{section*.2}% 4 -\BOOKMARK [2][-]{section*.5}{CIPSI}{section*.4}% 5 -\BOOKMARK [2][-]{section*.6}{Coupled-Cluster}{section*.4}% 6 -\BOOKMARK [2][-]{section*.7}{CASPT2/NEVPT2}{section*.4}% 7 -\BOOKMARK [2][-]{section*.8}{Spin-Flip}{section*.4}% 8 -\BOOKMARK [1][-]{section*.9}{Results and discussion}{section*.2}% 9 -\BOOKMARK [2][-]{section*.10}{Excited States}{section*.9}% 10 -\BOOKMARK [2][-]{section*.11}{Automerization}{section*.9}% 11 -\BOOKMARK [1][-]{section*.12}{Conclusion}{section*.2}% 12 -\BOOKMARK [1][-]{section*.13}{Acknowledgments}{section*.2}% 13 diff --git a/Manuscript/CBD.pdf b/Manuscript/CBD.pdf deleted file mode 100644 index e7f5d3f..0000000 Binary files a/Manuscript/CBD.pdf and /dev/null differ diff --git a/Manuscript/CBD.synctex.gz b/Manuscript/CBD.synctex.gz deleted file mode 100644 index 54d138c..0000000 Binary files a/Manuscript/CBD.synctex.gz and /dev/null differ diff --git a/Manuscript/CBDNotes.bib b/Manuscript/CBDNotes.bib deleted file mode 100644 index e69de29..0000000