%nprocshared=24
%mem=41GB
#p opt=(qst3,calcfc,noeigentest,maxstep=15) freq=noraman b3lyp 6-31g(d) scrf=(pcm,solvent=n,n-dimethylformamide) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024)

sm

-1 1
 C                 -2.16873659    1.98797278   -2.44185846
 C                 -1.11362584    2.93150968   -2.11189871
 C                  0.15186049    2.77530185   -2.66301055
 C                  0.42114451    1.66508386   -3.55822773
 C                 -0.58672445    0.76346620   -3.87379466
 C                 -1.91104437    0.92880899   -3.30165938
 C                 -2.96700175    1.77626002   -1.24736925
 C                 -2.40139612    2.58847881   -0.18353288
 C                 -1.26484539    3.30854782   -0.71886117
 C                 -0.13812035    3.49764946    0.07754727
 C                  1.32791062    2.97666494   -1.83521064
 C                  1.76642390    1.18538981   -3.29061273
 C                  2.04280892   -0.17434056   -3.34753789
 C                  0.98850654   -1.11751969   -3.67561195
 C                 -0.29683306   -0.65859643   -3.93036271
 C                 -1.44306812   -1.37208067   -3.39590104
 C                 -2.44035784   -0.39136861   -3.00546162
 C                 -3.20308898   -0.59318689   -1.86326830
 C                 -3.47291745    0.51500612   -0.96507446
 C                 -2.36535023    2.09618030    1.11551779
 C                 -2.89309829    0.78067952    1.40962853
 C                 -3.43879139    0.00373671    0.39493629
 C                 -3.15934231   -1.41631726    0.33847007
 C                 -3.00396643   -1.78498065   -1.05615531
 C                 -2.05303555   -2.72523743   -1.43187853
 C                 -1.25369562   -2.51111805   -2.62426623
 C                  0.09131428   -2.99161204   -2.35685823
 C                  1.18668458   -2.30941249   -2.87050583
 C                  2.32636986    1.99575247   -2.22550223
 C                  2.95767440   -1.77671070    0.31776628
 C                  3.46338626   -0.51653438    0.03565367
 C                  3.19197682    0.59404219    0.93403020
 C                  2.41500635    0.39516444    2.06917034
 C                  1.88580174   -0.92527891    2.36583550
 C                  1.10616695   -2.92976634    1.18682039
 C                  1.25099960   -3.30115023   -0.20929546
 C                  2.39571810   -2.58769425   -0.74671283
 C                  2.36523955   -2.10399585   -2.04839068
 C                  2.89466660   -0.78463269   -2.34338621
 C                  3.43117370   -0.00869300   -1.32393175
 C                  2.99500255    1.78242075    0.13204896
 C                  2.03519476    2.71538941    0.50535222
 C                  1.23925339    2.50713286    1.69946785
 C                  1.42986700    1.37383269    2.46878185
 C                  0.57326097   -0.76321930    2.94876888
 C                 -0.43173828   -1.65914438    2.63180087
 C                 -0.16122966   -2.76398284    1.73196290
 C                  0.12414830   -3.49659559   -0.99653548
 C                 -1.20078636   -3.32951357   -0.42382317
 C                 -1.33885014   -2.97095191    0.91046176
 C                 -2.33879563   -1.99133076    1.30586349
 C                 -1.79103298   -1.19299393    2.37943458
 C                 -2.03419201    0.17533598    2.41355092
 C                 -0.99601962    1.11883494    2.76139379
 C                 -1.18499812    2.29349862    1.94014028
 C                 -0.10502602    3.01139820    1.43909720
 C                  3.14162748    1.41316829   -1.26422809
 C                  1.18642202    3.32691786   -0.49911145
 C                  2.15673655   -1.98900870    1.51312932
 C                  0.29734922    0.67876038    3.11301928
 C                 -0.76711990    0.07250537    6.83696963
 N                 -1.62106014   -0.06170708    7.59027213

prod

-1 1
 C                  1.89708273    2.06381325   -2.53586666
 C                  2.93670343    1.37205418   -1.78694462
 C                  3.15077518    0.01240393   -1.99904845
 C                  2.31698347   -0.71301560   -2.93813007
 C                  1.32242828   -0.05434095   -3.65022724
 C                  1.10786612    1.36715443   -3.43992190
 C                  1.29370241    3.04507210   -1.65240222
 C                  1.96324549    2.94936212   -0.36598951
 C                  2.98879185    1.93514674   -0.45677871
 C                  3.20215943    1.09891941    0.64909269
 C                  3.38780927   -0.85331374   -0.86011174
 C                  2.06206455   -2.03794440   -2.39490186
 C                  0.82214019   -2.63872567   -2.58087654
 C                 -0.21840661   -1.94957488   -3.32128738
 C                  0.02636278   -0.68090753   -3.83514028
 C                 -0.98965292    0.35145019   -3.74783825
 C                 -0.32280115    1.61833392   -3.49950401
 C                 -0.89918528    2.55413701   -2.65275480
 C                 -0.07243761    3.28507516   -1.71011269
 C                  1.22449533    3.10064812    0.80108754
 C                 -0.18963919    3.34881002    0.74101982
 C                 -0.83798701    3.44173900   -0.48438522
 C                 -2.13606931    2.83441011   -0.67283933
 C                 -2.16938977    2.26749081   -2.00173729
 C                 -2.81507281    1.05887185   -2.25022173
 C                 -2.20405667    0.08053532   -3.12950236
 C                 -2.46091190   -1.24415126   -2.58662916
 C                 -1.48803649   -2.23336762   -2.67898794
 C                  2.72262234   -2.12340149   -1.10850185
 C                 -1.29281136   -3.04522192    0.90941650
 C                  0.06999631   -3.28476191    0.96695272
 C                  0.90037527   -2.55270150    1.91398854
 C                  0.32687579   -1.59249589    2.74501771
 C                 -1.10426345   -1.34157028    2.68603919
 C                 -2.93125873   -1.37440374    1.06563861
 C                 -2.97625595   -1.92112179   -0.27752645
 C                 -1.96042234   -2.95480958   -0.37495978
 C                 -1.23401287   -3.10905798   -1.54987832
 C                  0.19474582   -3.36004956   -1.48925619
 C                  0.83184792   -3.44600712   -0.25692971
 C                  2.15991421   -2.26708811    1.27981468
 C                  2.78531985   -1.04406157    1.51283570
 C                  2.18903830   -0.06921897    2.40166104
 C                  1.00132769   -0.35999860    3.03673604
 C                 -1.34148802    0.05075034    2.93966858
 C                 -2.30243255    0.71896349    2.21230510
 C                 -3.12035546   -0.00833892    1.26447570
 C                 -3.21344877   -1.08175486   -1.35883275
 C                 -3.42443390    0.34226413   -1.14714309
 C                 -3.37449927    0.86325346    0.14002377
 C                 -2.71071529    2.13625682    0.39983262
 C                 -2.08359609    2.07448666    1.68677058
 C                 -0.79880190    2.61481541    1.85070009
 C                  0.22559332    2.00826901    2.62494095
 C                  1.45556203    2.21972384    1.94684905
 C                  2.48884516    1.27214883    1.88028967
 C                  2.12683824   -2.81683313   -0.06226306
 C                  3.41197021   -0.32762900    0.42588199
 C                 -1.89982856   -2.06163225    1.79690065
 C                 -0.03213377    0.73111856    3.41542076
 C                 -0.05162317    0.96451039    4.88008072
 N                 -0.06422504    1.15901880    6.02119880

guess

-1 1
 C                  0.93794613    2.96951424   -1.91411688
 C                  2.20483426    2.53199170   -1.35201145
 C                  2.82615144    1.39331563   -1.84896473
 C                  2.20461970    0.63696244   -2.92047760
 C                  0.99425441    1.05474616   -3.45785024
 C                  0.34649997    2.24754092   -2.94194800
 C                  0.12415049    3.48809932   -0.82891636
 C                  0.89049043    3.36774654    0.39973950
 C                  2.17716951    2.78763623    0.07608492
 C                  2.75930432    1.87986540    0.95733762
 C                  3.43777223    0.44801211   -0.93178703
 C                  2.43913604   -0.77525409   -2.67118385
 C                  1.45189360   -1.70586920   -2.96750073
 C                  0.18535797   -1.26894754   -3.52764352
 C                 -0.03838444    0.08060990   -3.76479423
 C                 -1.32433023    0.67243907   -3.44130465
 C                 -1.08694049    2.01110377   -2.93096280
 C                 -1.86428412    2.50680317   -1.89312178
 C                 -1.24529659    3.26244281   -0.81910385
 C                  0.24804515    3.02212618    1.58253297
 C                 -1.18027718    2.78684222    1.59244409
 C                 -1.91627399    2.90581615    0.41976539
 C                 -2.95258674    1.94165859    0.11269930
 C                 -2.91547621    1.68681510   -1.31513539
 C                 -3.14547579    0.40791476   -1.80608795
 C                 -2.32951587   -0.11046079   -2.88871256
 C                 -2.09576803   -1.52284591   -2.63978810
 C                 -0.86601625   -2.08807965   -2.95169762
 C                  3.20078410   -0.89176528   -1.44195447
 C                 -0.12390172   -3.48763657    0.37632907
 C                  1.24450337   -3.26236587    0.36648024
 C                  1.86464518   -2.50415860    1.44103580
 C                  1.08383553   -1.99440232    2.47169744
 C                 -0.34986133   -2.23109144    2.48309703
 C                 -2.20265692   -2.53222570    0.90438123
 C                 -2.17293031   -2.77934909   -0.52603421
 C                 -0.88721834   -3.36974977   -0.85251405
 C                 -0.24863161   -3.03318142   -2.03918461
 C                  1.18395461   -2.79731668   -2.04913823
 C                  1.91350500   -2.90915621   -0.87250838
 C                  2.91309253   -1.68800907    0.86756001
 C                  3.13291013   -0.40511198    1.35425511
 C                  2.32326988    0.11326829    2.43987482
 C                  1.32396986   -0.66764595    2.99134492
 C                 -0.99641032   -1.05059973    3.00964391
 C                 -2.20027076   -0.63229419    2.47213625
 C                 -2.81578533   -1.38671995    1.39717816
 C                 -2.76219821   -1.87516049   -1.39950196
 C                 -3.40891978   -0.68097567   -0.88274141
 C                 -3.43411056   -0.44324418    0.48502812
 C                 -3.19994112    0.89690023    0.99987640
 C                 -2.45621518    0.78427070    2.23443171
 C                 -1.44042271    1.69189542    2.51192045
 C                 -0.18564322    1.26801748    3.09057645
 C                  0.85908299    2.07121515    2.49608036
 C                  2.10846951    1.53686156    2.20237423
 C                  2.94555212   -1.93557015   -0.56250843
 C                  3.40352162    0.68433814    0.43599734
 C                 -0.93972097   -2.96710130    1.46212217
 C                  0.03947795   -0.08344069    3.42671677
 C                  0.07992557   -0.28022750    5.60072073
 N                 -0.05370969    0.19130365    6.66662792
 
 
 
