/AB-DB Cyclic-polypeptides - Enramycin A +2 Cyclic-polypeptides

ATOM INFO

Atomic coordinates [Å]

309
/AB-DB Cyclic-polypeptides - Enramycin A +2 Cyclic-polypeptides - Enramycin A +2 freq
Cl	-1.016931	-2.059239	10.365544
Cl	4.304176	-1.478374	10.876907
O	1.676345	-9.548031	3.611832
O	-0.769583	-9.781323	-0.926359
O	0.936526	-6.399249	-2.797902
O	-2.010975	-5.315538	-3.555776
O	1.743403	-5.028345	3.358467
O	-0.802053	4.268792	5.094116
O	1.238173	-6.857306	-6.820643
O	-4.440159	1.854431	2.984628
O	-1.147059	-7.993476	4.372330
O	-0.439202	-4.088613	5.611938
O	5.490987	-3.852607	-1.106470
O	2.419719	0.373796	4.373638
O	-0.422200	-9.798080	-5.455571
O	0.354278	-2.417113	-8.188007
O	-2.681888	6.265081	3.116266
O	0.818871	-1.141999	6.138834
O	4.428830	1.783444	-3.530635
O	-2.070546	0.567427	2.479820
O	2.080003	-1.561694	-4.503463
O	0.667271	3.228134	0.074278
O	-6.303584	3.103835	2.837560
O	0.493995	2.570365	-5.136942
O	6.595118	-3.789104	-4.091339
O	-3.395209	1.498551	-1.686604
O	1.462301	-1.258679	11.676218
O	-4.406063	1.259288	-9.090735
O	3.414625	-2.396478	-2.275047
O	-2.701072	3.538421	9.170494
O	-6.165821	1.588701	-1.522626
O	-1.481221	0.423776	-3.590764
O	-3.232791	1.083590	-4.794985
N	1.209896	-9.849704	0.134069
N	-0.646154	-13.589300	1.484818
H	0.131839	-14.224502	1.521636
N	-2.708799	-12.876168	1.471817
N	0.301132	-8.535597	-3.144534
N	1.938224	-8.025081	1.963350
N	-2.343202	-15.144301	1.969239
N	0.010024	-5.716816	-5.310685
N	1.624950	1.090571	8.921481
N	-0.131959	2.349202	8.604676
H	-1.054284	2.748015	8.754410
N	1.475892	-6.873169	4.646558
N	1.309742	-11.230581	-5.269257
N	0.329808	1.109242	3.929254
N	-0.257779	3.691792	2.981315
N	0.840572	-3.338073	-6.167854
N	1.723677	-4.507229	6.118148
N	-0.069923	1.065425	10.561322
N	1.436910	-2.223865	4.259925
C	0.888348	-1.202372	3.389003
H	1.319455	-1.334869	2.395233
H	-0.201952	-1.275065	3.328611
N	-2.985991	4.029455	3.092356
N	0.777880	-0.226083	-5.787592
C	0.098942	3.087864	-2.771766
N	-0.071962	2.081525	-1.742862
H	-0.569724	1.262115	-2.088527
H	0.779372	3.859797	-2.389177
N	-1.620243	0.780441	0.273059
N	-4.280894	0.050918	-0.204243
N	1.752890	1.549014	-3.602154
N	1.187442	-9.761406	-7.044258
N	-5.532607	0.613177	-3.433218
C	-0.499406	-12.194018	1.074951
C	0.532377	-11.448446	1.916829
C	0.651649	-9.988332	1.461360
C	-1.940185	-11.664375	1.233303
C	1.202188	-9.055174	-2.149837
C	1.473739	-9.170972	2.471941
C	2.250103	-10.032237	-2.723000
C	0.429420	-9.607834	-0.956946
C	-1.920355	-13.926015	1.655998
C	1.826289	-11.496873	-2.867439
C	2.817897	-7.093469	2.658318
C	-0.562280	-6.860372	-4.649889
C	0.296021	-7.218911	-3.430268
C	0.601301	2.502813	7.353937
C	0.848621	-11.775970	-4.018910
C	-0.174681	1.875977	6.197612
C	-2.014414	-6.555283	-4.241285
C	0.430770	2.240387	4.827546
C	3.550284	-6.260547	1.644768
C	1.908525	1.735900	7.649027
C	1.950986	-6.203592	3.577112
C	-7.949271	10.232555	-5.750401
C	-7.966806	9.153264	-4.658462
C	-8.010853	7.711626	-5.187999
C	-2.912070	-6.516136	-5.475043
C	-0.258454	3.511931	4.312161
C	0.350980	-6.361200	5.412169
C	0.930932	-5.808805	-6.282584
C	1.601617	-4.480920	-6.649691
C	-7.760416	11.609524	-5.099580
C	0.438216	1.457792	9.398722
C	4.934585	-6.151131	1.645259
C	2.818173	-5.561694	0.692299
C	-9.398098	7.077693	-5.082835
C	-9.218233	10.196627	-6.597346
C	-0.833078	4.890016	2.385995
C	0.490765	-4.855228	5.701457
C	-0.964775	-6.626231	4.656460
C	2.973842	-4.417341	-6.013759
C	5.577290	-5.350872	0.721344
C	3.451969	-4.768085	-0.237819
C	-9.434226	5.667498	-5.671133
C	-7.436787	12.718078	-6.094776
C	1.297747	0.164505	3.958692
C	2.141341	-3.146590	6.400150
C	0.635009	-10.228575	-5.906908
C	4.838987	-4.638975	-0.222990
C	-3.913898	0.910230	0.907714
C	-0.239388	-1.191495	-6.166476
C	-4.895570	0.837681	2.089991
C	0.373785	-2.368636	-6.982873
C	-2.245114	5.153940	2.938011
C	0.054246	6.112381	2.601652
C	2.548251	0.821497	-4.575236
C	-4.276161	4.054380	3.768616
C	1.349251	-2.084884	5.583210
C	-0.196240	0.986725	0.386845
C	2.004466	-2.788793	7.858741
C	4.031187	-3.789812	-6.661912
C	3.162159	-4.877012	-4.716370
C	-2.443820	0.712617	1.326412
C	-1.329872	-0.541567	-6.972251
C	3.944305	0.543023	-4.004892
C	1.785771	-0.458674	-4.953386
C	-1.282928	3.695003	-3.068391
C	0.171328	2.244803	-0.437054
C	-8.650850	4.624736	-4.946290
C	-5.156234	2.971973	3.151862
C	-4.914420	-0.501716	2.811885
C	-1.332342	4.734733	-4.196890
C	0.781522	2.391314	-3.954441
C	0.684777	-0.101613	-0.171204
C	-4.039936	3.890007	5.255277
C	-4.714402	-0.261618	-2.616287
C	-4.153548	0.563286	-1.458309
C	5.239083	-3.595053	-6.021181
C	4.376879	-4.708950	-4.079544
C	-2.381334	4.377113	-5.247158
N	-2.057531	3.069755	-5.852478
H	-2.562356	2.180529	-5.325429
H	-2.320826	3.006799	-6.834105
H	-1.037130	2.902867	-5.739742
C	3.109324	-2.430642	8.616120
C	0.730884	-2.702823	8.408881
C	5.417485	-4.037979	-4.711787
C	4.851404	-0.067919	-5.067600
C	-1.094353	0.552192	-7.794582
C	-2.609173	-1.079763	-6.931013
C	-8.248444	4.664027	-3.671659
C	-3.536380	-0.819092	-3.421106
C	2.035091	-0.088129	0.167610
C	0.235625	-0.994825	-1.133943
C	-3.813314	2.643077	5.821327
C	-3.891695	5.028070	6.037147
C	0.562054	-2.220329	9.692479
C	2.934257	-1.961251	9.906977
C	-2.128146	1.139561	-8.498746
C	-3.646775	-0.507507	-7.638927
C	1.660378	-1.822384	10.460490
C	-7.525427	3.615273	-3.000106
C	-3.418043	0.624092	-8.413238
C	2.936962	-0.888583	-0.504512
C	1.131238	-1.805690	-1.802987
C	-3.412212	2.532734	7.140153
C	-3.482328	4.926980	7.352598
C	-6.179838	1.600768	-2.752978
C	2.491538	-1.709026	-1.535337
C	-3.216954	3.680332	7.895639
C	-6.877793	2.584319	-3.568986
C	-2.651102	0.330624	-3.959169
H	-0.194538	-12.158149	0.022551
H	0.251265	-11.452601	2.970516
H	1.506749	-11.931070	1.823502
H	-0.352684	-9.545703	1.425996
H	-2.274170	-11.142113	0.335277
H	-2.029757	-10.990551	2.091286
H	1.741731	-8.164090	-1.786655
H	2.210434	-9.752848	0.056511
H	2.546842	-9.648129	-3.700578
H	3.134897	-9.999608	-2.083015
H	-3.705899	-12.863341	1.599264
H	1.374911	-11.851135	-1.937975
H	2.732263	-12.083372	-3.039352
H	-0.178245	-9.166877	-3.784385
H	1.627238	-7.715982	1.052795
H	3.506409	-7.675261	3.281533
H	-0.558700	-7.706646	-5.342799
H	0.760797	3.565241	7.152604
H	0.709879	-12.859557	-4.109482
H	-0.124284	-11.322099	-3.818021
H	-0.165617	0.791620	6.311321
H	-1.203586	2.236024	6.227302
H	-2.352905	-7.354876	-3.563236
H	1.502255	2.451912	4.936509
H	2.115501	0.993585	6.873956
H	2.771738	2.398449	7.753728
H	-3.322941	-15.339549	2.089195
H	-1.700154	-15.912043	2.064123
H	-0.166888	-4.831425	-4.860132
H	-7.088777	10.043327	-6.403603
H	-8.824126	9.327605	-4.005123
H	-7.068490	9.280021	-4.050213
H	2.187805	0.339781	9.279458
H	-7.306044	7.094875	-4.626911
H	-7.686902	7.697019	-6.231044
H	1.578027	-7.886713	4.635307
H	-3.936772	-6.277671	-5.194645
H	-2.552806	-5.763847	-6.173461
H	-2.902556	-7.484365	-5.965587
H	2.137635	-11.623159	-5.685203
H	0.339326	-6.890680	6.373639
H	1.669727	-4.413955	-7.740331
H	-8.665756	11.870624	-4.547343
H	-6.942473	11.545010	-4.377563
H	-0.607386	0.842555	3.636984
H	5.517145	-6.690372	2.377858
H	1.739306	-5.612847	0.677617
H	-9.713509	7.053978	-4.038752
H	-10.119351	7.690897	-5.623580
H	-9.196843	10.977058	-7.352783
H	-10.095292	10.348934	-5.971611
H	-9.316085	9.244290	-7.111566
H	0.359107	3.159929	2.383628
H	-0.925781	4.690619	1.313051
H	-2.923093	-5.070512	-3.369196
H	-1.799271	-6.214384	5.233378
H	-0.927371	-6.115979	3.692035
H	1.091907	-3.031816	-5.231011
H	6.651234	-5.256029	0.722618
H	2.864141	-4.250114	-0.975917
H	-9.082526	5.703345	-6.706816
H	-10.474522	5.323446	-5.711422
H	-6.561209	12.456953	-6.685696
H	-8.267270	12.899391	-6.771485
H	-7.227742	13.645003	-5.565924
H	3.188523	-3.049215	6.093180
H	-3.952745	1.947920	0.531828
H	-0.672214	-1.616650	-5.249837
H	2.432669	-5.220496	6.183027
H	-5.899494	1.104465	1.733095
H	0.351209	0.320003	11.100362
H	-1.009446	1.337134	10.797569
H	1.014794	5.967606	2.114744
H	-0.435899	6.988381	2.188742
H	0.200668	6.271652	3.666469
H	2.646030	1.458886	-5.462290
H	-4.731021	5.030279	3.570577
H	1.739195	-3.095802	3.846999
H	0.044694	1.163238	1.440152
H	-2.536473	3.126363	3.056619
H	3.901177	-3.435317	-7.673378
H	2.364176	-5.368419	-4.181828
H	0.559901	0.745628	-5.985912
H	3.849318	-0.154362	-3.160464
H	-1.960293	2.869094	-3.278550
H	-1.627711	4.144296	-2.136239
H	-2.051824	1.049134	-0.613320
H	-8.446991	3.737034	-5.532166
H	-5.052631	-0.576455	-0.038815
H	2.001384	1.439676	-2.630642
H	-5.632504	-0.464557	3.627014
H	-3.928678	-0.713340	3.215820
H	-5.202781	-1.296570	2.129691
H	-0.359434	4.811656	-4.682281
H	-1.570650	5.717691	-3.792232
H	-5.340756	-1.078178	-2.229273
H	0.908207	-8.832220	-7.335144
H	2.117501	-10.036345	-7.309347
H	-1.263880	-8.467355	5.203955
H	6.056358	-3.095631	-6.516126
H	4.514531	-5.100038	-3.082481
H	-2.399114	5.150678	-6.018240
H	-3.371212	4.323654	-4.788736
H	4.103836	-2.491421	8.203504
H	-0.127649	-2.975286	7.817069
H	4.841858	-3.294707	-1.581562
H	5.823566	-0.303680	-4.639910
H	4.418200	-0.988148	-5.448934
H	4.988757	0.630502	-5.890084
H	-0.097714	0.948835	-7.912498
H	-2.793829	-1.962451	-6.336393
H	-8.489672	5.519794	-3.058045
H	-2.938001	-1.482690	-2.794770
H	-3.926888	-1.375484	-4.274602
H	2.388953	0.584602	0.934680
H	-0.813369	-1.042149	-1.378712
H	-3.917993	1.749194	5.227184
H	-4.057684	6.000600	5.602674
H	-5.157608	0.815499	-4.354032
H	5.383087	1.721214	-3.416933
H	-1.951067	1.983635	-9.147356
H	-4.638642	-0.936221	-7.592820
H	-7.485416	3.675803	-1.919131
H	3.988599	-0.857074	-0.266532
H	0.784748	-2.489160	-2.562147
H	-3.230802	1.565564	7.584464
H	-3.342726	5.818732	7.947211
H	-6.828603	2.448808	-4.638744
H	6.553735	-4.073491	-3.166868
H	2.321053	-1.165805	12.121831
H	-5.231128	0.763659	-9.025713
H	3.058286	-2.514229	-3.175019
H	-2.719809	4.398604	9.608803

Atom		x	y	z

Bond distances

Atom1	Atom2	Distance [Å]
Cl1	C161	1.723995
Cl2	C162	1.746600
O3	C72	1.217610
O4	C74	1.211876
O5	C79	1.217366
O6	C83	1.416652
O6	H231	0.962709
O7	C87	1.213302
O8	C92	1.216467
O9	C94	1.217891
O10	C134	1.337771
O10	C116	1.428831
O11	C104	1.408303
O11	H275	0.964266
O12	C103	1.208533
O13	C113	1.350561
O13	H282	0.978944
O14	C110	1.214415
O15	C112	1.227486
O16	C117	1.206266
O17	C118	1.207138
O18	C122	1.216164
O19	C129	1.413622
O19	H296	0.963020
O20	C127	1.220968
O21	C130	1.227052
O22	C132	1.214232
O23	C134	1.196906
O24	C137	1.230057
O25	H305	0.968109
O25	C151	1.354147
O26	C141	1.225528
O27	H306	0.971931
O27	C165	1.354619
O28	C167	1.355972
O28	H307	0.964681
O29	C173	1.368156
O29	H308	0.975086
O30	C174	1.382580
O30	H309	0.965600
O31	C172	1.230491
O32	C176	1.230049
O33	C176	1.266456
N34	C69	1.446568
N34	C74	1.363069
N34	H184	1.008203
N35	C75	1.329010
N35	C67	1.461622
N35	H36	1.005042
N37	C70	1.454682
N37	H187	1.005294
N37	C75	1.325800
N38	H190	1.018688
N38	C79	1.347342
N38	C71	1.439196
N39	C77	1.457637
N39	C72	1.336966
N39	H191	1.010626
N40	H203	1.006181
N40	C75	1.327079
N40	H204	1.005953
N41	H205	1.009066
N41	C94	1.342058
N41	C78	1.439411
N42	H209	1.004310
N42	C86	1.454649
N42	C97	1.330769
N43	C97	1.322959
N43	C80	1.457949
N43	H44	1.015950
N45	H212	1.018739
N45	C93	1.453856
N45	C87	1.348244
N46	C112	1.365973
N46	C81	1.439948
N46	H216	1.006248
N47	C110	1.352886
N47	C84	1.447969
N47	H221	1.017289
N48	C92	1.342945
N48	C102	1.456405
N48	H229	1.010276
N49	H234	1.017171
N49	C95	1.455148
N49	C117	1.349798
N50	C103	1.347148
N50	H245	1.007784
N50	C111	1.450969
N51	C97	1.328079
N51	H247	1.011717
N51	H248	1.006152
N52	C122	1.333447
N52	C53	1.450129
N52	H254	1.011017
C53	C110	1.536393
C53	H54	1.091324
C53	H55	1.094388
N56	C118	1.355428
N56	H256	1.009415
N56	C121	1.456876
N57	C130	1.328851
N57	H259	1.015415
N57	C115	1.452724
C58	H61	1.097834
C58	C137	1.532912
C58	N59	1.449334
C58	C131	1.538235
N59	C132	1.338276
N59	H60	1.019159
N62	C123	1.443359
N62	C127	1.338817
N62	H263	1.021825
N63	C114	1.452430
N63	H265	1.008237
N63	C141	1.360669
N64	H266	1.008732
N64	C137	1.333090
N64	C120	1.452160
N65	H273	1.012904
N65	C112	1.347958
N65	H274	1.005422
N66	C172	1.362707
N66	C140	1.449862
N66	H295	1.014622
C67	C70	1.543191
C67	H177	1.096256
C67	C68	1.526176
C68	H179	1.091346
C68	H178	1.090548
C68	C69	1.534148
C69	C72	1.537915
C69	H180	1.098115
C70	H181	1.091217
C70	H182	1.094623
C71	H183	1.103194
C71	C73	1.543144
C71	C74	1.524989
C73	C76	1.531548
C73	H185	1.091445
C73	H186	1.092476
C76	H189	1.092852
C76	H188	1.092313
C76	C81	1.536104
C77	H192	1.095868
C77	C87	1.545186
C77	C85	1.502476
C78	C83	1.539068
C78	H193	1.093762
C78	C79	1.533854
C80	C82	1.527141
C80	H194	1.093037
C80	C86	1.544042
C81	H195	1.096181
C81	H196	1.092200
C82	C84	1.541572
C82	H197	1.090340
C82	H198	1.090487
C83	H199	1.101670
C83	C91	1.526263
C84	H200	1.097587
C84	C92	1.535407
C85	C98	1.388618
C85	C99	1.389812
C86	H202	1.093193
C86	H201	1.092980
C88	C89	1.535417
C88	C96	1.534691
C88	C101	1.526064
C88	H206	1.096782
C89	H207	1.091899
C89	C90	1.536447
C89	H208	1.092248
C90	H211	1.092291
C90	C100	1.528849
C90	H210	1.091768
C91	H215	1.085445
C91	H213	1.088808
C91	H214	1.087565
C93	C103	1.539864
C93	H217	1.097683
C93	C104	1.540308
C94	C95	1.532274
C95	H218	1.094815
C95	C105	1.513754
C96	H219	1.092145
C96	H220	1.092932
C96	C109	1.524481
C98	H222	1.080212
C98	C106	1.380980
C99	C107	1.377184
C99	H223	1.080178
C100	H224	1.090943
C100	C108	1.528413
C100	H225	1.090243
C101	H227	1.088106
C101	H226	1.086377
C101	H228	1.086712
C102	C118	1.538904
C102	H230	1.095246
C102	C119	1.525787
C104	H232	1.094914
C104	H233	1.091728
C105	C125	1.389919
C105	C126	1.389237
C106	H235	1.078124
C106	C113	1.394150
C107	C113	1.393093
C107	H236	1.076394
C108	H237	1.094356
C108	H238	1.096454
C108	C133	1.492121
C109	H241	1.087463
C109	H239	1.088121
C109	H240	1.086513
C111	H242	1.095583
C111	C124	1.508059
C111	C122	1.556283
C114	C127	1.541261
C114	C116	1.538415
C114	H243	1.104355
C115	C128	1.503607
C115	H244	1.099237
C115	C117	1.558251
C116	C135	1.521666
C116	H246	1.098368
C119	H249	1.086596
C119	H251	1.086574
C119	H250	1.085409
C120	C129	1.533561
C120	H252	1.096672
C120	C130	1.537274
C121	C139	1.514259
C121	H253	1.094759
C121	C134	1.525294
C123	C132	1.548120
C123	H255	1.094835
C123	C138	1.507345
C124	C149	1.386581
C124	C150	1.389984
C125	C142	1.381115
C125	H257	1.079645
C126	C143	1.381787
C126	H258	1.078885
C128	C153	1.388527
C128	C154	1.388512
C129	C152	1.524935
C129	H260	1.099285
C131	H261	1.088631
C131	H262	1.090709
C131	C136	1.535249
C133	H264	1.082970
C133	C155	1.337221
C135	H267	1.086950
C135	H268	1.086111
C135	H269	1.086432
C136	H271	1.089378
C136	H270	1.089988
C136	C144	1.526871
C138	C158	1.387960
C138	C157	1.392237
C139	C160	1.388699
C139	C159	1.388022
C140	C141	1.528377
C140	C156	1.531747
C140	H272	1.099486
C142	H276	1.078115
C142	C151	1.393745
C143	C151	1.390249
C143	H277	1.079830
C144	H279	1.092185
C144	N145	1.476633
C144	H278	1.092377
N145	H146	1.150370
N145	H147	1.018272
N145	H148	1.040086
C149	H280	1.078425
C149	C162	1.384662
C150	H281	1.077756
C150	C161	1.381639
C152	H285	1.087722
C152	H284	1.086233
C152	H283	1.087934
C153	C163	1.381874
C153	H286	1.079129
C154	H287	1.080189
C154	C164	1.380303
C155	H288	1.080301
C155	C166	1.440008
C156	H290	1.091112
C156	H289	1.091199
C156	C176	1.547603
C157	H291	1.079899
C157	C168	1.380524
C158	C169	1.381030
C158	H292	1.078211
C159	C170	1.382881
C159	H293	1.078420
C160	C171	1.381380
C160	H294	1.078023
C161	C165	1.398041
C162	C165	1.395861
C163	C167	1.391709
C163	H297	1.079126
C164	H298	1.081537
C164	C167	1.390105
C166	H299	1.083407
C166	C175	1.343846
C168	C173	1.390730
C168	H300	1.078688
C169	H301	1.078662
C169	C173	1.389746
C170	C174	1.387756
C170	H302	1.079694
C171	H303	1.080868
C171	C174	1.385441
C172	C175	1.456153
C175	H304	1.079428

Title:	/AB-DB Cyclic-polypeptides - Enramycin A +2 Cyclic-polypeptides - Enramycin A +2 freq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500288
Program:	xtb 6.7.1 (edcfbbe)
Author:	Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula:	C108H142Cl2N26O31
Calculation type:	Geometry optimization Frequency calculation
Method:	GFN2-xTB

Parameter	Value
program call	xtb xtbopt.xyz --ohess --charge +2 --uhf 1
coordinate file	xtbopt.xyz
omp threads	1

Parameter	Value
H0-scaling (s, p, d)	1.850000 2.230000 2.230000
zeta-weighting	0.500000

Parameter	Value
s8	2.700000
a1	0.520000
a2	5.000000
s9	5.000000

Parameter	Value
kExp	1.500000 1.000000
rExp	1.000000

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

Bond distances

MOLECULAR INFO

JOB |

Calculation Setup

xTB Model Parameters

Hamiltonian

Dispersion

Repulsion

Coulomb

Energy Breakdown

Orbital Energies

Multipole molecular moments

Dipole moment

Quadrupole moment (Traceless)

Timings

Parameter	Value
alpha	2.000000
third order	shell-resolved
anisotropic	true
a3	3.000000
a5	4.000000
cn-shift	1.200000
cn-exp	4.000000
max-rad	5.000000

Energy Component	Value	Units
Total Energy	-514.5986143309	Eh
SCC Energy	-520.8179082259	Eh
Isotropic ES	1.1902175058	Eh
Anisotropic ES	-0.0515848986	Eh
Anisotropic XC	0.1281892133	Eh
Dispersion	-0.4388995327	Eh
Repulsion Energy	6.219293895	Eh
Additional Restraining	0	Eh

Type	XX	XY	YY	XZ	YZ	ZZ
q only	-432.994	41.674	556.324	62.636	-131.396	-123.330
q+dip	-420.587	39.459	557.644	86.074	-154.331	-137.056
full	-422.120	40.836	561.224	83.534	-151.175	-139.104

Property	Value	Units
Wall time	2961.049	s
CPU time	2960.513	s
End time	2026-01-30T14:56:42.870

Charge:	2
Spin polarization:	1
Multiplicity:	2

Property	Value	Units
Gradient Norm	0.0003493962	Eh/Bohr
HOMO-LUMO Gap	1.52517	eV

Type	X	Y	Z	Total (D)
q only	-1.802	-23.861	9.041	25.580
full	-1.772	-26.133	8.875	70.294