%mem=120GB
%nprocs=24
#p opt freq=noraman wb97xd/genecp scrf=(solvent=dichloromethane,pcm)
nosymm scf=xqc

4BAr4F Nup right optimization in QM

0 1
 O                -13.40653500   -4.88720300    7.22880800
 C                -14.32478700   -5.85618400    7.28122000
 O                -15.55433400   -5.43827300    7.01796100
 C                -15.78682200   -4.06954500    6.62705300
 H                -15.07546100   -3.79292600    5.84547400
 H                -15.62243900   -3.42393900    7.49402000
 C                -14.03033400   -7.16003700    7.56967100
 C                -12.59116200   -7.49499700    7.72687000
 C                -11.88994800   -7.88926700    8.92603100
 C                -11.65424800   -7.53852900    6.71238500
 C                -10.55205400   -8.15614800    8.55998300
 C                -12.28276600   -8.05124600   10.26398200
 H                -11.76139800   -7.31425400    5.65866900
 C                 -9.59624000   -8.58426000    9.48739500
 C                -11.34228200   -8.47621200   11.18583800
 H                -13.30746100   -7.84565600   10.56181600
 C                -10.01183700   -8.74124000   10.79872200
 H                 -8.57203000   -8.78589500    9.18931300
 H                -11.62743600   -8.60791800   12.22507900
 H                 -9.29848300   -9.07470800   11.54618200
 N                -10.43844300   -7.91388300    7.21097000
 C                -17.21454000   -3.99991700    6.13246900
 H                -17.44551900   -2.97469300    5.82936400
 H                -17.35646300   -4.65744100    5.26914700
 H                -17.91430900   -4.29529300    6.91944000
 H                -12.54028300   -5.28220400    7.43105000
 N                -14.85289600  -10.80661900    2.95562100
 N                -12.67254500   -9.77696000    2.87373300
 C                -14.07134400  -11.28183100    1.87652900
 C                -12.86489100  -10.70328600    1.82383300
 H                -14.49018000  -12.01944400    1.21152300
 H                -12.08463300  -10.85605900    1.09182000
 C                -15.99765700  -11.47488600    3.51393900
 C                -15.81189900  -12.66019400    4.25127000
 C                -17.27308600  -10.90189600    3.35812600
 C                -16.92094600  -13.22324100    4.88441900
 C                -14.46918800  -13.36411900    4.36123900
 C                -18.35028200  -11.50245500    4.01445900
 C                -17.53246900   -9.68098800    2.49236300
 H                -16.79733500  -14.12959400    5.47025100
 C                -18.17921100  -12.64530100    4.78186500
 H                -13.74200400  -12.83201400    3.74390400
 C                -13.93783700  -13.36606200    5.79814600
 C                -14.56859900  -14.79262600    3.80898300
 H                -19.34201800  -11.07043800    3.91468900
 H                -16.59665000   -9.39708000    2.00609800
 C                -18.00247800   -8.49314600    3.34204300
 C                -18.55901900   -9.99633100    1.39384700
 H                -19.02853800  -13.09495100    5.28772200
 H                -12.96233100  -13.86325100    5.83858200
 H                -13.81169700  -12.34453400    6.17418800
 H                -14.61583700  -13.89109500    6.48096200
 H                -15.29654800  -15.38856800    4.37003900
 H                -13.60115500  -15.29516700    3.87774700
 H                -14.87368700  -14.78306200    2.75787400
 H                -18.96370100   -8.70937800    3.82339900
 H                -18.13592200   -7.60591600    2.71330700
 H                -17.27734900   -8.25681500    4.12677700
 H                -19.56561900  -10.12671400    1.80691900
 H                -18.30078100  -10.91498700    0.85938200
 H                -18.60021400   -9.17282000    0.67192400
 C                -11.41361300   -9.19717500    3.23900800
 C                -11.06455700   -7.93074000    2.72715100
 C                -10.56743200   -9.90152400    4.11027200
 C                 -9.84353700   -7.38177100    3.11704300
 C                -11.94624100   -7.20984900    1.72083400
 C                 -9.34208100   -9.32068000    4.45024700
 C                -10.93083000  -11.25815800    4.68814000
 H                 -9.54311900   -6.41300400    2.73270400
 C                 -8.98381500   -8.07049200    3.96555600
 H                -12.97197100   -7.55487400    1.85891400
 C                -11.93601100   -5.68626000    1.88329700
 C                -11.53503600   -7.59603500    0.29435200
 H                 -8.65877600   -9.85893900    5.10234600
 H                -11.92348600  -11.53352000    4.31973300
 C                -10.99797200  -11.20705500    6.22090300
 C                 -9.95088100  -12.33763700    4.21046600
 H                 -8.02744900   -7.63410200    4.23892500
 H                -12.68922400   -5.24205100    1.22433400
 H                -12.16015000   -5.38116800    2.91192500
 H                -10.97002600   -5.25041300    1.60543600
 H                -10.50568200   -7.28640500    0.08854000
 H                -12.19397400   -7.11372800   -0.43418500
 H                -11.59828600   -8.67713000    0.14246700
 H                -10.02578300  -10.95916600    6.66101300
 H                -11.31297200  -12.17437300    6.62375300
 H                -11.70805000  -10.44272500    6.56802600
 H                 -8.94419100  -12.16063500    4.60595400
 H                 -9.88935800  -12.35164900    3.11830600
 H                -10.27900400  -13.32624900    4.54486500
 P                -14.08259200   -9.55290700    3.75642700
 O                -14.81513300   -8.20176500    3.20593900
 C                -14.72091000   -6.96872100    3.93351400
 H                -13.66964800   -6.74223400    4.14797300
 H                -15.25376300   -7.06620900    4.88524200
 C                -15.33321300   -5.87756100    3.08297600
 H                -15.21894600   -4.91005800    3.58209100
 H                -14.84112800   -5.82878400    2.10852100
 H                -16.39788700   -6.06606800    2.92313100
 Cu               -14.04593500   -9.61825400    5.96948800
 C                -15.01277700   -8.25813900    7.59563000
 C                -16.35892400   -8.15775200    7.16009800
 C                -14.57894900   -9.55710700    8.01158300
 C                -17.18836700   -9.27113100    7.10295800
 H                -16.74759000   -7.20017100    6.84568500
 C                -15.43667500  -10.67208400    7.93835300
 H                -13.60646100   -9.68060000    8.47961500
 C                -16.73851500  -10.53947500    7.47324400
 H                -18.20215100   -9.14774500    6.73443500
 H                -15.06457200  -11.63723500    8.26672200
 H                -17.38722100  -11.40369200    7.39098400
 H                 -9.61623100   -8.05792400    6.64499300
 F                -10.33682600   -7.97887900   -5.48061300
 F                -17.83433000  -12.65244000   -1.00335000
 F                -11.95473400  -13.91769400    2.40591100
 F                 -9.05246800   -6.73492800   -4.25940500
 F                -16.49796200  -13.38976400    0.52585100
 F                -16.43109200  -14.23612200   -1.46288100
 F                -10.75434000  -15.96461000   -5.90046800
 F                -11.96154900  -15.62038200   -7.66505200
 F                -12.86390900  -16.41976400   -5.87121500
 F                -10.41981200  -15.43319600    2.60534300
 C                -14.28712800  -12.45733800   -1.59623200
 H                -14.09942700  -13.51506400   -1.76301200
 C                -11.12802800  -13.23659800   -1.59481600
 C                -13.56857400  -10.18802800   -1.62495700
 H                -12.80824000   -9.43273500   -1.80041100
 C                -10.48401600   -9.94086200   -3.52893500
 H                -11.00119000  -10.08242600   -4.47217900
 C                -12.20525800  -12.52698500   -4.00148700
 C                -11.55998700  -13.65101900   -0.33495300
 H                -12.47718200  -13.24304200    0.07899200
 C                -11.90126500  -13.78109300   -4.53711100
 H                -11.37444200  -14.51179500   -3.93163400
 C                 -9.09924300   -9.51081500   -1.17930200
 C                 -8.87712500   -8.65344600   -2.25054600
 C                -13.26729200  -12.00267500   -6.14627700
 C                -12.25463600  -14.14030800   -5.84046600
 C                -10.82828100  -14.55409700    0.44235300
 C                -12.93428700  -13.25386100   -6.66205800
 H                -13.19778900  -13.52435200   -7.67842100
 C                 -9.19032000  -14.70332400   -1.28364400
 C                 -9.30726900   -8.00789500   -4.61796400
 C                 -9.64289900  -15.09743200   -0.02472900
 H                 -9.07638600  -15.80077900    0.57533500
 C                -14.84063900   -9.77966600   -1.22104100
 C                -15.84207600  -10.70973700   -0.98880800
 H                -16.82813600  -10.39258000   -0.67385100
 F                -12.30753100  -15.91998200    1.67472800
 C                -10.00549900  -10.56026100   -1.28932500
 H                -10.13298100  -11.21513800   -0.43122500
 C                -15.54948600  -12.05894200   -1.16958800
 C                -10.73561200  -10.80976200   -2.46090000
 C                 -9.91031400  -13.78656200   -2.03739100
 H                 -9.50434800  -13.46581400   -2.99267200
 C                 -9.58108200   -8.88197400   -3.42711600
 C                -12.92370600  -11.66019000   -4.84470800
 H                -13.23158300  -10.68908000   -4.46734800
 C                -16.57741100  -13.08451100   -0.79284900
 C                -11.95568200  -15.53094300   -6.32310300
 C                -14.04849500  -11.05514300   -7.01069400
 B                -11.83060000  -12.04401500   -2.47389800
 C                -11.36972200  -14.95867400    1.78059600
 C                 -7.87338100  -15.23701000   -1.77057300
 F                -13.54541100  -10.98898000   -8.25863100
 C                -15.12371200   -8.32981500   -0.95821300
 F                -14.84855300   -7.99470800    0.32068200
 F                -16.41692800   -8.01786200   -1.16038700
 F                -14.39097600   -7.51362400   -1.73657500
 F                 -7.75989200  -16.56066200   -1.54750000
 F                 -7.68986500  -15.03757700   -3.08495500
 F                 -6.83650500  -14.65411400   -1.13546700
 H                 -8.18151700   -7.82557400   -2.16817400
 C                 -8.32984400   -9.33251700    0.09812000
 F                 -8.98897300   -9.83527000    1.15511300
 F                 -8.07695600   -8.03476100    0.36075600
 F                 -8.23137900   -8.43265300   -5.31119300
 F                -14.06471000   -9.80409300   -6.52244200
 F                -15.33373800  -11.44253600   -7.13952000
 F                 -7.13357700   -9.95181600    0.05703000
 C                -13.25508000  -11.53512800   -1.83583000

-C -N -O -P -H -F -Br -B 0 
6-31g(d)
*****
-Cu 0
lanl2dz 
F  1  1.0
3.525    1.0000
*****

-Cu 0    
lanl2dz 



 
