Run 1

start
echo
title "macrovib"
scratch_dir .scratch
memory total 6144 mb

geometry noautoz
Fe	0.0011427	-0.00173655	0.03238303
N	-0.00340308	-0.00554319	1.96092793
N	0.00517137	0.00436958	-1.88394891
C	-1.40831367	-1.49695463	0.16925071
C	1.37390399	-1.45015577	-0.10444701
C	1.40994546	1.49295945	0.17714224
C	-1.37175266	1.4470796	-0.10518019
C	-0.00800445	-0.0098762	3.1213235
C	0.00686562	0.01197847	-3.04383585
N	-2.75004496	-1.5927736	-0.06657069
N	-1.10100841	-2.72888933	0.68821227
N	1.2875913	-2.68492224	0.45654052
N	2.43505125	-1.55768306	-0.94939969
N	2.75141207	1.5910726	-0.0597233
N	1.10095034	2.72394934	0.69699608
N	-1.28716481	2.68076424	0.45836323
N	-2.43005113	1.55612645	-0.95370208
C	-0.014309	-0.01744553	4.5800216
C	0.00886434	0.02292295	-4.50222188
C	-3.26860286	-2.84761921	0.31139069
C	-3.66125367	-0.568411	-0.59260603
C	-2.21783214	-3.57186212	0.78966761
C	0.1782859	-3.03861882	1.31469381
C	2.26700863	-3.57003855	-0.02793288
C	3.00120957	-2.84757781	-0.92597595
C	3.07667682	-0.41117683	-1.5879835
C	3.66430022	0.56739624	-0.58437608
C	3.2679156	2.84695038	0.31789844
C	2.21627942	3.56904568	0.79740059
C	-0.18004948	3.03271329	1.32053541
C	-2.26387308	3.56726239	-0.02896035
C	-2.99588304	2.84617213	-0.93012711
C	-3.07095347	0.41015245	-1.59446369
H	-0.96928264	0.35958827	4.95726805
H	0.79223995	0.61278515	4.96561301
H	0.12987243	-1.03523334	4.95453777
H	-0.39845258	-0.91530565	-4.88992936
H	1.02838254	0.145087	-4.87992771
H	-0.59892939	0.85243943	-4.87481626
C	-4.67685154	-3.26073447	0.13406801
H	-4.10218281	-0.01100562	0.24029163
H	-4.47351275	-1.10882154	-1.08045432
C	-2.1897928	-4.95137002	1.31088497
H	0.25921183	-2.49450987	2.25622267
H	0.21457087	-4.10331428	1.52498355
C	2.40879755	-4.96882403	0.41147354
C	4.15837635	-3.25701464	-1.7446872
H	2.38180054	0.09431274	-2.25527858
H	3.89590843	-0.80169373	-2.19061463
H	4.10387138	0.00982247	0.24914142
H	4.47720452	1.1085418	-1.07034705
C	4.67418299	3.26504587	0.13654678
C	2.18578851	4.94779491	1.32081414
H	-0.26383317	2.4868752	2.26071311
H	-0.21659723	4.09708005	1.53239183
C	-2.40799697	4.96493831	0.41318486
C	-4.14936777	3.25839456	-1.75256907
H	-2.37536238	-0.09498295	-2.26122612
H	-3.88896015	0.80134252	-2.19826719
C	-5.71689817	-2.63368571	0.84132962
C	-4.98479697	-4.31995294	-0.73393988
C	-3.06244444	-5.32847431	2.34451382
C	-1.31759234	-5.91121596	0.76999316
C	2.44616705	-6.00457096	-0.53607293
C	2.52953677	-5.28729861	1.7755669
C	5.31321169	-3.76584316	-1.1310158
C	4.11631505	-3.16306391	-3.14735663
C	5.71940974	2.64226625	0.83990712
C	4.97462072	4.32563749	-0.73244157
C	3.05359806	5.32366499	2.35902489
C	1.31522618	5.90800789	0.77795892
C	-2.53159157	5.2804897	1.77770111
C	-2.44555806	6.00258717	-0.53232665
C	-5.30208483	3.77652737	-1.14259581
C	-4.10628206	3.15922789	-3.1548436
H	-5.49053682	-1.82686826	1.533134
C	-7.03574735	-3.05270463	0.67499958
C	-6.30392104	-4.74188709	-0.89182054
H	-4.18557464	-4.81256182	-1.27835354
H	-3.74487728	-4.59563231	2.76254315
C	-3.05751135	-6.63542432	2.82816929
C	-1.30560261	-7.2134197	1.26714864
H	-0.65790951	-5.64288262	-0.05019994
H	2.36158349	-5.76523771	-1.59113837
C	2.5952269	-7.32864545	-0.12584135
C	2.66834899	-6.61319421	2.18211943
H	2.53938483	-4.4934496	2.51782618
H	5.35034004	-3.84517387	-0.04933341
C	6.4025493	-4.16711785	-1.90285094
C	5.21041666	-3.55783612	-3.91531087
H	3.21663741	-2.7983434	-3.63630153
H	5.49909222	1.83432321	1.53232535
C	7.03589764	3.06683033	0.66880593
C	6.29140224	4.75277879	-0.89541583
H	4.17133855	4.81536403	-1.27349762
H	3.73471014	4.59056403	2.77887577
C	3.0430012	6.62877199	2.84760528
C	1.29946861	7.20904366	1.27804593
H	0.66003646	5.64085628	-0.04622843
H	-2.5409927	4.48519799	2.51840536
C	-2.67376585	6.60527718	2.18669173
C	-2.59806009	7.32549022	-0.11967345
H	-2.35869615	5.76561052	-1.58773927
H	-5.34024657	3.86011835	-0.06129281
C	-6.38771334	4.18190221	-1.91745811
C	-5.19675386	3.55777873	-3.92593838
H	-3.20822585	2.78733884	-3.64148042
H	-7.83121209	-2.56281956	1.22769401
C	-7.33121277	-4.10751968	-0.19138494
H	-6.52785357	-5.56486963	-1.5629652
H	-3.73872093	-6.91671518	3.62499466
C	-2.17564264	-7.5781024	2.29577442
H	-0.62131902	-7.94210313	0.84556655
H	2.62809308	-8.12057281	-0.86743318
C	2.7005324	-7.63638172	1.23256952
H	2.76371451	-6.84571175	3.23798145
H	7.29027587	-4.55947555	-1.41722631
C	6.35586838	-4.05970112	-3.29404568
H	5.16492494	-3.48424651	-4.99739842
H	7.83536803	2.57984344	1.21825973
C	7.32382275	4.12301353	-0.19844748
H	6.50938664	5.57672097	-1.5672601
H	3.71961856	6.90871294	3.64886929
C	2.16279243	7.57177495	2.3129643
H	0.61614541	7.93791736	0.85527056
H	-2.77137002	6.83538642	3.24287269
C	-2.70651939	7.63028835	1.23915573
H	-2.63131284	8.11885072	-0.85971039
H	-7.27357603	4.58168784	-1.4345011
C	-6.33989507	4.06911606	-3.30819224
H	-5.15025236	3.47960271	-5.00765518
H	-8.35811297	-4.43580572	-0.31615621
H	-2.16762019	-8.59346488	2.67909721
H	2.81435663	-8.66819109	1.54934067
H	7.20683286	-4.3690092	-3.89228932
H	8.34886486	4.45543569	-0.32752925
H	2.15048334	8.5858664	2.69959377
H	-2.82323051	8.66121758	1.55772346
H	-7.18802384	4.38169472	-3.90875858
end

charge 2

basis
 * library 6-31g**
end

dft
 xc b3lyp
 iterations 1000
 noio
 direct
 grid nodisk
end

driver
 maxiter 1000
end

task dft freq