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1	Entering Gaussian System, Link 0=g16
2	Initial command:
3	/uwahpc/centos8/apps/gaussian/gau16/g16/l1.exe "/tmp/mgraneri/run_gaussian/16119/Gau-2837489.inp" -scrdir="/tmp/mgraneri/run_gaussian/16119/"
4	Entering Link 1 = /uwahpc/centos8/apps/gaussian/gau16/g16/l1.exe PID= 2837490.
5
6	Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
7	Gaussian, Inc. All Rights Reserved.
8
9	This is part of the Gaussian(R) 16 program. It is based on
10	the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
11	the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
12	the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
13	the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
14	the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
15	the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
16	the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
17	the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
18	University), and the Gaussian 82(TM) system (copyright 1983,
19	Carnegie Mellon University). Gaussian is a federally registered
20	trademark of Gaussian, Inc.
21
22	This software contains proprietary and confidential information,
23	including trade secrets, belonging to Gaussian, Inc.
24
25	This software is provided under written license and may be
26	used, copied, transmitted, or stored only in accord with that
27	written license.
28
29	The following legend is applicable only to US Government
30	contracts under FAR:
31
32	RESTRICTED RIGHTS LEGEND
33
34	Use, reproduction and disclosure by the US Government is
35	subject to restrictions as set forth in subparagraphs (a)
36	and (c) of the Commercial Computer Software - Restricted
37	Rights clause in FAR 52.227-19.
38
39	Gaussian, Inc.
40	340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
41
42
43	---------------------------------------------------------------
44	Warning -- This program may not be used in any manner that
45	competes with the business of Gaussian, Inc. or will provide
46	assistance to any competitor of Gaussian, Inc. The licensee
47	of this program is prohibited from giving any competitor of
48	Gaussian, Inc. access to this program. By using this program,
49	the user acknowledges that Gaussian, Inc. is engaged in the
50	business of creating and licensing software in the field of
51	computational chemistry and represents and warrants to the
52	licensee that it is not a competitor of Gaussian, Inc. and that
53	it will not use this program in any manner prohibited above.
54	---------------------------------------------------------------
55
56
57	Cite this work as:
58	Gaussian 16, Revision A.03,
59	M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
60	M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
61	G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
62	J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
63	J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
64	F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
65	T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
66	G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
67	J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
68	T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
69	F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
70	V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
71	K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
72	J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
73	J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
74	J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
75
76	******************************************
77	Gaussian 16: ES64L-G16RevA.03 25-Dec-2016
78	14-Sep-2021
79	******************************************
80	%chk=ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk
81	%nproc=12
82	Will use up to 12 processors via shared memory.
83	%mem=20000MB
84	----------------------------------------------------------------------
85	#n B3LYP gen integral=superfine empiricaldispersion=GD3 opt=(vtight,ma
86	xcycle=100) freq=anharmonic symm=loose
87	----------------------------------------------------------------------
88	1/6=100,7=1,18=20,19=15,26=5,38=1,80=1/1,3;
89	2/9=110,12=2,17=4,18=3,40=1/2;
90	3/5=7,11=2,25=1,30=1,71=1,74=-5,75=-7,124=31/1,2,3;
91	4//1;
92	5/5=2,38=5/2;
93	6/7=2,8=2,9=2,10=2,28=1/1;
94	7//1,2,3,16;
95	1/6=100,7=1,18=20,19=15,26=5,80=1/3(2);
96	2/9=110/2;
97	99//99;
98	2/9=110/2;
99	3/5=7,6=1,11=2,25=1,30=1,71=1,74=-5,75=-7,82=7,124=31/1,2,3;
100	4/5=5,16=3,69=1/1;
101	5/5=2,38=5/2;
102	7//1,2,3,16;
103	1/6=100,7=1,18=20,19=15,26=5,80=1/3(-5);
104	2/9=110/2;
105	6/7=2,8=2,9=2,10=2,19=2,28=1/1;
106	99/9=1/99;
107	----------------------------------------------------------------------
108	Methylamine-Hydrogen Sulfide Complex, Conformer 1: B3LYP-D3 Def2-QZVPP
109	D
110	----------------------------------------------------------------------
111	Symbolic Z-matrix:
112	Charge = 0 Multiplicity = 1
113	S
114	H 1 B1
115	H 1 B2 2 A2
116	N 2 B3 1 A3 3 D3 0
117	H 4 B4 2 A4 1 D4 0
118	H 4 B5 5 A5 2 D5 0
119	C 4 B6 2 A6 1 D6 0
120	H 7 B7 4 A7 2 D7 0
121	H 7 B8 4 A8 2 D8 0
122	H 7 B9 4 A9 2 D9 0
123	Variables:
124	B1 1.36126
125	B2 1.34132
126	A2 93.21023
127	B3 2.08544
128	A3 166.95273
129	D3 180.
130	B4 1.01196
131	A4 113.76995
132	D4 -118.31905
133	B5 1.01196
134	A5 107.34484
135	D5 126.79568
136	B6 1.46573
137	A6 99.21378
138	D6 0.
139	B7 1.09546
140	A7 114.61529
141	D7 180.
142	B8 1.09015
143	A8 109.09914
144	D8 -58.49191
145	B9 1.09015
146	A9 109.09914
147	D9 58.49191
148
149	Add virtual bond connecting atoms N4 and H2 Dist= 3.94D+00.
150
151	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
152	Berny optimization.
153	Initialization pass.
154	----------------------------
155	! Initial Parameters !
156	! (Angstroms and Degrees) !
157	-------------------------- --------------------------
158	! Name Definition Value Derivative Info. !
159	--------------------------------------------------------------------------------
160	! R1 R(1,2) 1.3613 estimate D2E/DX2 !
161	! R2 R(1,3) 1.3413 estimate D2E/DX2 !
162	! R3 R(2,4) 2.0854 estimate D2E/DX2 !
163	! R4 R(4,5) 1.012 estimate D2E/DX2 !
164	! R5 R(4,6) 1.012 estimate D2E/DX2 !
165	! R6 R(4,7) 1.4657 estimate D2E/DX2 !
166	! R7 R(7,8) 1.0955 estimate D2E/DX2 !
167	! R8 R(7,9) 1.0902 estimate D2E/DX2 !
168	! R9 R(7,10) 1.0902 estimate D2E/DX2 !
169	! A1 A(2,1,3) 93.2102 estimate D2E/DX2 !
170	! A2 A(2,4,5) 113.77 estimate D2E/DX2 !
171	! A3 A(2,4,6) 113.77 estimate D2E/DX2 !
172	! A4 A(2,4,7) 99.2138 estimate D2E/DX2 !
173	! A5 A(5,4,6) 107.3448 estimate D2E/DX2 !
174	! A6 A(5,4,7) 111.3461 estimate D2E/DX2 !
175	! A7 A(6,4,7) 111.3461 estimate D2E/DX2 !
176	! A8 A(4,7,8) 114.6153 estimate D2E/DX2 !
177	! A9 A(4,7,9) 109.0991 estimate D2E/DX2 !
178	! A10 A(4,7,10) 109.0991 estimate D2E/DX2 !
179	! A11 A(8,7,9) 108.2211 estimate D2E/DX2 !
180	! A12 A(8,7,10) 108.2211 estimate D2E/DX2 !
181	! A13 A(9,7,10) 107.3434 estimate D2E/DX2 !
182	! A14 L(1,2,4,9,-1) 167.9881 estimate D2E/DX2 !
183	! A15 L(1,2,4,9,-2) 173.7063 estimate D2E/DX2 !
184	! D1 D(3,1,4,5) 63.8113 estimate D2E/DX2 !
185	! D2 D(3,1,4,6) -63.8113 estimate D2E/DX2 !
186	! D3 D(3,1,4,7) 180.0 estimate D2E/DX2 !
187	! D4 D(2,4,7,8) 180.0 estimate D2E/DX2 !
188	! D5 D(2,4,7,9) -58.4919 estimate D2E/DX2 !
189	! D6 D(2,4,7,10) 58.4919 estimate D2E/DX2 !
190	! D7 D(5,4,7,8) -59.8806 estimate D2E/DX2 !
191	! D8 D(5,4,7,9) 61.6274 estimate D2E/DX2 !
192	! D9 D(5,4,7,10) 178.6113 estimate D2E/DX2 !
193	! D10 D(6,4,7,8) 59.8806 estimate D2E/DX2 !
194	! D11 D(6,4,7,9) -178.6113 estimate D2E/DX2 !
195	! D12 D(6,4,7,10) -61.6274 estimate D2E/DX2 !
196	--------------------------------------------------------------------------------
197	Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
198	Number of steps in this run= 100 maximum allowed number of steps= 100.
199	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
200
201	Input orientation:
202	---------------------------------------------------------------------
203	Center Atomic Atomic Coordinates (Angstroms)
204	Number Number Type X Y Z
205	---------------------------------------------------------------------
206	1 16 0 0.000000 0.000000 0.000000
207	2 1 0 0.000000 0.000000 1.361259
208	3 1 0 1.339212 0.000000 -0.075113
209	4 7 0 -0.470797 0.000000 3.392857
210	5 1 0 -0.134890 0.815277 3.889393
211	6 1 0 -0.134890 -0.815277 3.889393
212	7 6 0 -1.933251 0.000000 3.294862
213	8 1 0 -2.455099 0.000000 4.258040
214	9 1 0 -2.253160 0.878264 2.733847
215	10 1 0 -2.253160 -0.878264 2.733847
216	---------------------------------------------------------------------
217	Distance matrix (angstroms):
218	1 2 3 4 5
219	1 S 0.000000
220	2 H 1.361259 0.000000
221	3 H 1.341317 1.963836 0.000000
222	4 N 3.425365 2.085435 3.911898 0.000000
223	5 H 3.976211 2.659763 4.307548 1.011958 0.000000
224	6 H 3.976211 2.659763 4.307548 1.011958 1.630555
225	7 C 3.820154 2.734279 4.697419 1.465733 2.062098
226	8 H 4.915122 3.797217 5.759602 2.164717 2.486755
227	9 H 3.649931 2.780661 4.644000 2.093432 2.413778
228	10 H 3.649931 2.780661 4.644000 2.093432 2.947955
229	6 7 8 9 10
230	6 H 0.000000
231	7 C 2.062098 0.000000
232	8 H 2.486755 1.095463 0.000000
233	9 H 2.947955 1.090150 1.770676 0.000000
234	10 H 2.413778 1.090150 1.770676 1.756528 0.000000
235	Stoichiometry CH7NS
236	Framework group CS[SG(CH3NS),X(H4)]
237	Deg. of freedom 15
238	Full point group CS NOp 2
239	Largest Abelian subgroup CS NOp 2
240	Largest concise Abelian subgroup CS NOp 2
241	Standard orientation:
242	---------------------------------------------------------------------
243	Center Atomic Atomic Coordinates (Angstroms)
244	Number Number Type X Y Z
245	---------------------------------------------------------------------
246	1 16 0 -1.146529 1.419384 -0.000000
247	2 1 0 0.000000 0.685561 -0.000000
248	3 1 0 -0.487857 2.587836 -0.000000
249	4 7 0 1.457331 -0.806157 0.000000
250	5 1 0 2.056623 -0.790908 0.815277
251	6 1 0 2.056623 -0.790908 -0.815277
252	7 6 0 0.586420 -1.985092 0.000000
253	8 1 0 1.116348 -2.943850 0.000000
254	9 1 0 -0.058554 -1.952108 0.878264
255	10 1 0 -0.058554 -1.952108 -0.878264
256	---------------------------------------------------------------------
257	Rotational constants (GHZ): 21.2474044 2.3736591 2.1886618
258	General basis read from cards: (5D, 7F)
259	There are 325 symmetry adapted cartesian basis functions of A' symmetry.
260	There are 195 symmetry adapted cartesian basis functions of A" symmetry.
261	There are 266 symmetry adapted basis functions of A' symmetry.
262	There are 170 symmetry adapted basis functions of A" symmetry.
263	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
264	18 alpha electrons 18 beta electrons
265	nuclear repulsion energy 102.0507092730 Hartrees.
266	NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F
267	Integral buffers will be 131072 words long.
268	Raffenetti 2 integral format.
269	Two-electron integral symmetry is turned on.
270	Nuclear repulsion after empirical dispersion term = 102.0465477585 Hartrees.
271	One-electron integrals computed using PRISM.
272	NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 266 170
273	NBsUse= 434 1.00D-06 EigRej= 8.32D-07 NBFU= 265 169
274	ExpMin= 2.57D-02 ExpMax= 1.27D+06 ExpMxC= 1.45D+03 IAcc=3 IRadAn= 7 AccDes= 0.00D+00
275	Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess.
276	HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14
277	ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
278	FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
279	NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
280	wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
281	NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
282	Petite list used in FoFCou.
283	Initial guess orbital symmetries:
284	Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
285	(A") (A') (A') (A") (A') (A') (A') (A")
286	Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A')
287	(A') (A') (A") (A') (A') (A") (A") (A') (A') (A')
288	(A') (A') (A") (A') (A') (A") (A") (A') (A") (A')
289	(A") (A') (A') (A') (A') (A") (A') (A") (A') (A")
290	(A") (A') (A') (A") (A') (A") (A') (A") (A') (A")
291	(A') (A') (A') (A') (A") (A') (A") (A') (A") (A')
292	(A') (A") (A') (A') (A') (A') (A") (A') (A') (A")
293	(A') (A') (A') (A") (A') (A") (A") (A') (A') (A")
294	(A") (A') (A') (A') (A') (A") (A') (A') (A") (A")
295	(A') (A') (A") (A') (A") (A") (A') (A") (A') (A')
296	(A") (A') (A") (A') (A') (A') (A") (A') (A') (A")
297	(A') (A') (A") (A') (A") (A') (A') (A') (A") (A')
298	(A') (A') (A') (A") (A') (A") (A') (A') (A") (A")
299	(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
300	(A') (A") (A") (A") (A') (A") (A') (A') (A") (A")
301	(A') (A") (A') (A") (A') (A") (A') (A") (A') (A')
302	(A") (A') (A') (A") (A') (A') (A') (A") (A') (A")
303	(A') (A") (A') (A") (A") (A') (A") (A') (A') (A')
304	(A") (A') (A') (A") (A') (A") (A') (A') (A") (A')
305	(A') (A") (A') (A") (A") (A') (A") (A') (A') (A')
306	(A") (A") (A') (A") (A') (A") (A') (A") (A') (A')
307	(A") (A') (A") (A') (A') (A") (A') (A') (A') (A")
308	(A') (A') (A') (A") (A') (A") (A') (A') (A') (A")
309	(A") (A') (A") (A") (A') (A') (A") (A') (A') (A')
310	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A")
311	(A') (A') (A") (A') (A") (A") (A') (A') (A') (A')
312	(A") (A") (A") (A") (A') (A') (A") (A') (A') (A')
313	(A") (A") (A') (A") (A") (A') (A') (A") (A') (A")
314	(A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
315	(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
316	(A") (A') (A") (A') (A") (A') (A") (A') (A') (A')
317	(A") (A') (A") (A') (A') (A") (A') (A") (A") (A')
318	(A") (A') (A') (A") (A') (A') (A") (A") (A") (A')
319	(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
320	(A") (A') (A') (A') (A") (A") (A') (A") (A') (A")
321	(A') (A") (A') (A') (A') (A") (A') (A") (A") (A")
322	(A') (A') (A') (A") (A') (A") (A') (A') (A") (A')
323	(A") (A') (A') (A') (A") (A') (A') (A') (A") (A")
324	(A') (A") (A') (A") (A') (A") (A') (A') (A') (A')
325	(A") (A") (A') (A') (A') (A") (A') (A') (A') (A")
326	(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
327	(A') (A') (A') (A') (A') (A')
328	The electronic state of the initial guess is 1-A'.
329	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
330	Requested convergence on MAX density matrix=1.00D-06.
331	Requested convergence on energy=1.00D-06.
332	No special actions if energy rises.
333	SCF Done: E(RB3LYP) = -495.361855587 A.U. after 10 cycles
334	NFock= 10 Conv=0.82D-08 -V/T= 2.0024
335
336	**********************************************************************
337
338	Population analysis using the SCF density.
339
340	**********************************************************************
341
342	Orbital symmetries:
343	Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
344	(A") (A') (A') (A') (A") (A') (A') (A")
345	Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
346	(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
347	(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
348	(A') (A") (A') (A') (A') (A') (A") (A") (A") (A')
349	(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
350	(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
351	(A') (A") (A') (A') (A') (A') (A") (A') (A') (A")
352	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A')
353	(A") (A') (A') (A') (A') (A") (A') (A') (A") (A")
354	(A') (A') (A') (A") (A") (A") (A') (A") (A') (A')
355	(A") (A') (A') (A") (A') (A') (A") (A') (A') (A")
356	(A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
357	(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
358	(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
359	(A") (A') (A") (A") (A") (A') (A') (A') (A") (A")
360	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
361	(A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
362	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A")
363	(A') (A') (A') (A") (A") (A') (A') (A') (A") (A')
364	(A') (A") (A') (A") (A') (A") (A') (A") (A') (A")
365	(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
366	(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
367	(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
368	(A") (A') (A") (A") (A') (A') (A") (A') (A') (A')
369	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A")
370	(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
371	(A') (A") (A") (A") (A') (A') (A") (A') (A') (A")
372	(A') (A") (A') (A") (A") (A') (A') (A") (A') (A")
373	(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
374	(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
375	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
376	(A") (A") (A') (A') (A") (A') (A") (A') (A") (A')
377	(A") (A') (A') (A") (A') (A") (A') (A") (A") (A')
378	(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
379	(A") (A') (A') (A') (A") (A") (A') (A") (A") (A')
380	(A') (A") (A') (A') (A") (A') (A') (A") (A") (A")
381	(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
382	(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
383	(A") (A") (A') (A") (A') (A") (A') (A') (A') (A')
384	(A") (A") (A') (A') (A') (A") (A') (A') (A") (A')
385	(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
386	(A') (A') (A') (A') (A') (A')
387	The electronic state is 1-A'.
388	Alpha occ. eigenvalues -- -88.83202 -14.31926 -10.20210 -7.91452 -5.87739
389	Alpha occ. eigenvalues -- -5.87433 -5.86953 -0.89680 -0.71694 -0.67838
390	Alpha occ. eigenvalues -- -0.51273 -0.46361 -0.43176 -0.41140 -0.38702
391	Alpha occ. eigenvalues -- -0.34798 -0.26217 -0.24357
392	Alpha virt. eigenvalues -- -0.01362 0.01101 0.01246 0.03062 0.03131
393	Alpha virt. eigenvalues -- 0.04474 0.05573 0.06002 0.08119 0.08556
394	Alpha virt. eigenvalues -- 0.09860 0.09955 0.10667 0.11811 0.13128
395	Alpha virt. eigenvalues -- 0.14247 0.14753 0.14967 0.16166 0.17402
396	Alpha virt. eigenvalues -- 0.18791 0.19291 0.19659 0.20490 0.20922
397	Alpha virt. eigenvalues -- 0.21655 0.22702 0.24159 0.25725 0.25799
398	Alpha virt. eigenvalues -- 0.26409 0.26708 0.27586 0.28339 0.28715
399	Alpha virt. eigenvalues -- 0.29351 0.30002 0.30734 0.31097 0.31604
400	Alpha virt. eigenvalues -- 0.31956 0.33497 0.35083 0.35476 0.36142
401	Alpha virt. eigenvalues -- 0.37191 0.37259 0.37492 0.38725 0.39662
402	Alpha virt. eigenvalues -- 0.40399 0.41761 0.43678 0.45303 0.46071
403	Alpha virt. eigenvalues -- 0.47141 0.47214 0.49500 0.50134 0.50805
404	Alpha virt. eigenvalues -- 0.51886 0.53257 0.53827 0.56489 0.56899
405	Alpha virt. eigenvalues -- 0.59948 0.61718 0.62925 0.65522 0.68786
406	Alpha virt. eigenvalues -- 0.69433 0.69896 0.73483 0.77399 0.78034
407	Alpha virt. eigenvalues -- 0.80367 0.80970 0.82210 0.83616 0.83727
408	Alpha virt. eigenvalues -- 0.85148 0.85969 0.88701 0.90400 0.94605
409	Alpha virt. eigenvalues -- 0.95440 0.96006 0.98564 0.98875 1.00136
410	Alpha virt. eigenvalues -- 1.02855 1.05447 1.06018 1.06619 1.07969
411	Alpha virt. eigenvalues -- 1.09221 1.09740 1.10692 1.13097 1.14572
412	Alpha virt. eigenvalues -- 1.15435 1.16750 1.17031 1.18038 1.19532
413	Alpha virt. eigenvalues -- 1.20627 1.21946 1.22558 1.25416 1.26210
414	Alpha virt. eigenvalues -- 1.27936 1.31190 1.31421 1.32123 1.32392
415	Alpha virt. eigenvalues -- 1.35630 1.37293 1.43598 1.43708 1.44799
416	Alpha virt. eigenvalues -- 1.46743 1.50590 1.53186 1.56670 1.60797
417	Alpha virt. eigenvalues -- 1.69267 1.69474 1.77126 1.78510 1.84225
418	Alpha virt. eigenvalues -- 1.85180 1.89586 1.90891 1.93454 1.98682
419	Alpha virt. eigenvalues -- 2.00127 2.01339 2.02859 2.07502 2.10365
420	Alpha virt. eigenvalues -- 2.13774 2.14992 2.16394 2.19628 2.22406
421	Alpha virt. eigenvalues -- 2.23538 2.26383 2.27752 2.29606 2.30426
422	Alpha virt. eigenvalues -- 2.32228 2.33705 2.37229 2.38045 2.41704
423	Alpha virt. eigenvalues -- 2.42312 2.43416 2.47569 2.48453 2.49833
424	Alpha virt. eigenvalues -- 2.50298 2.54002 2.55986 2.56875 2.57616
425	Alpha virt. eigenvalues -- 2.62024 2.63045 2.64383 2.67953 2.69186
426	Alpha virt. eigenvalues -- 2.70523 2.71462 2.74615 2.80180 2.80413
427	Alpha virt. eigenvalues -- 2.80953 2.82416 2.82494 2.85045 2.88376
428	Alpha virt. eigenvalues -- 2.88520 2.90601 2.92129 2.92567 2.94308
429	Alpha virt. eigenvalues -- 2.94460 2.98446 3.00825 3.01474 3.05034
430	Alpha virt. eigenvalues -- 3.07272 3.08559 3.09570 3.13136 3.14268
431	Alpha virt. eigenvalues -- 3.14921 3.19215 3.19842 3.22223 3.25405
432	Alpha virt. eigenvalues -- 3.26010 3.28257 3.31326 3.31546 3.33811
433	Alpha virt. eigenvalues -- 3.35869 3.38894 3.39412 3.39915 3.45825
434	Alpha virt. eigenvalues -- 3.46848 3.51367 3.52244 3.52864 3.54074
435	Alpha virt. eigenvalues -- 3.58311 3.63361 3.69979 3.73574 3.77790
436	Alpha virt. eigenvalues -- 3.78852 3.79328 3.85359 3.86901 3.89408
437	Alpha virt. eigenvalues -- 3.96253 3.96378 3.99870 4.03658 4.07472
438	Alpha virt. eigenvalues -- 4.11707 4.14848 4.16744 4.28859 4.29103
439	Alpha virt. eigenvalues -- 4.31270 4.37398 4.39304 4.45883 4.52963
440	Alpha virt. eigenvalues -- 4.70313 5.03491 5.07532 5.16361 5.34507
441	Alpha virt. eigenvalues -- 5.39103 5.40965 5.48867 5.57175 5.71037
442	Alpha virt. eigenvalues -- 5.73075 5.80152 5.80597 5.80990 5.82207
443	Alpha virt. eigenvalues -- 5.82539 5.85136 5.88941 5.91105 5.93534
444	Alpha virt. eigenvalues -- 5.93582 5.96791 6.00367 6.06658 6.11139
445	Alpha virt. eigenvalues -- 6.15386 6.16118 6.19242 6.22191 6.23189
446	Alpha virt. eigenvalues -- 6.24830 6.30643 6.34492 6.34719 6.36357
447	Alpha virt. eigenvalues -- 6.44237 6.48302 6.49688 6.52950 6.54459
448	Alpha virt. eigenvalues -- 6.58367 6.59493 6.60895 6.66054 6.71670
449	Alpha virt. eigenvalues -- 6.72055 6.77311 6.83393 6.85482 6.86072
450	Alpha virt. eigenvalues -- 6.91715 6.93979 6.97671 7.06166 7.06740
451	Alpha virt. eigenvalues -- 7.11630 7.14421 7.16888 7.22695 7.24194
452	Alpha virt. eigenvalues -- 7.24396 7.32349 7.36678 7.36952 7.44646
453	Alpha virt. eigenvalues -- 7.45498 7.47638 7.47788 7.50538 7.56378
454	Alpha virt. eigenvalues -- 7.57849 7.59896 7.60162 7.64806 7.73994
455	Alpha virt. eigenvalues -- 7.74996 7.76904 7.77207 7.78800 7.85181
456	Alpha virt. eigenvalues -- 7.91682 7.92248 7.94379 7.96734 8.00927
457	Alpha virt. eigenvalues -- 8.01022 8.01921 8.03287 8.04995 8.06666
458	Alpha virt. eigenvalues -- 8.07166 8.09465 8.13918 8.16511 8.19798
459	Alpha virt. eigenvalues -- 8.20230 8.23243 8.23925 8.27589 8.30324
460	Alpha virt. eigenvalues -- 8.32041 8.34061 8.38177 8.41374 8.42831
461	Alpha virt. eigenvalues -- 8.45188 8.45988 8.50716 8.52088 8.54746
462	Alpha virt. eigenvalues -- 8.55740 8.59230 8.61249 8.67094 8.69843
463	Alpha virt. eigenvalues -- 8.70564 8.76641 8.82853 8.84008 8.85895
464	Alpha virt. eigenvalues -- 8.86774 8.88059 8.89418 8.89553 8.93155
465	Alpha virt. eigenvalues -- 8.95786 8.96804 9.00993 9.08333 9.09353
466	Alpha virt. eigenvalues -- 9.14391 9.15744 9.36345 9.40231 9.43301
467	Alpha virt. eigenvalues -- 9.53254 9.65696 9.70377 9.71389 9.76810
468	Alpha virt. eigenvalues -- 9.78347 9.88466 9.89250 9.93382 9.95220
469	Alpha virt. eigenvalues -- 10.03075 10.06996 10.24608 10.39178 10.40282
470	Alpha virt. eigenvalues -- 10.47261 10.55714 10.65274 10.70560 10.92065
471	Alpha virt. eigenvalues -- 11.26904 11.39491 11.67284 11.76742 11.77266
472	Alpha virt. eigenvalues -- 11.90939 12.02354 12.15516 13.30325 14.64168
473	Alpha virt. eigenvalues -- 15.14153 24.72504 28.74034 29.01684 29.10855
474	Alpha virt. eigenvalues -- 29.16961 38.27630 84.14568 148.08363 197.59318
475	Alpha virt. eigenvalues -- 451.16176
476	Condensed to atoms (all electrons):
477	1 2 3 4 5 6
478	1 S 15.604489 0.316190 0.353843 -0.005373 -0.000548 -0.000548
479	2 H 0.316190 0.493224 -0.008783 0.058940 -0.005619 -0.005619
480	3 H 0.353843 -0.008783 0.593986 0.006064 -0.000171 -0.000171
481	4 N -0.005373 0.058940 0.006064 6.651676 0.300362 0.300362
482	5 H -0.000548 -0.005619 -0.000171 0.300362 0.576411 0.005964
483	6 H -0.000548 -0.005619 -0.000171 0.300362 0.005964 0.576411
484	7 C 0.003619 -0.012749 -0.001024 0.271160 -0.041460 -0.041460
485	8 H 0.000272 0.002021 0.000023 -0.054536 0.002759 0.002759
486	9 H 0.001037 -0.000186 0.000072 -0.054269 -0.013937 -0.001240
487	10 H 0.001037 -0.000186 0.000072 -0.054269 -0.001240 -0.013937
488	7 8 9 10
489	1 S 0.003619 0.000272 0.001037 0.001037
490	2 H -0.012749 0.002021 -0.000186 -0.000186
491	3 H -0.001024 0.000023 0.000072 0.000072
492	4 N 0.271160 -0.054536 -0.054269 -0.054269
493	5 H -0.041460 0.002759 -0.013937 -0.001240
494	6 H -0.041460 0.002759 -0.001240 -0.013937
495	7 C 4.611637 0.395873 0.415996 0.415996
496	8 H 0.395873 0.646633 -0.017066 -0.017066
497	9 H 0.415996 -0.017066 0.633353 -0.013553
498	10 H 0.415996 -0.017066 -0.013553 0.633353
499	Mulliken charges:
500	1
501	1 S -0.274017
502	2 H 0.162766
503	3 H 0.056089
504	4 N -0.420118
505	5 H 0.177478
506	6 H 0.177478
507	7 C -0.017588
508	8 H 0.038329
509	9 H 0.049792
510	10 H 0.049792
511	Sum of Mulliken charges = -0.00000
512	Mulliken charges with hydrogens summed into heavy atoms:
513	1
514	1 S -0.055162
515	4 N -0.065162
516	7 C 0.120324
517	Electronic spatial extent (au): <R**2>= 547.1637
518	Charge= 0.0000 electrons
519	Dipole moment (field-independent basis, Debye):
520	X= 2.5632 Y= -1.6459 Z= -0.0000 Tot= 3.0461
521	Quadrupole moment (field-independent basis, Debye-Ang):
522	XX= -27.4025 YY= -26.1298 ZZ= -29.5802
523	XY= 0.2644 XZ= -0.0000 YZ= 0.0000
524	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
525	XX= 0.3017 YY= 1.5743 ZZ= -1.8760
526	XY= 0.2644 XZ= -0.0000 YZ= 0.0000
527	Octapole moment (field-independent basis, Debye-Ang**2):
528	XXX= 15.4163 YYY= 5.8091 ZZZ= 0.0000 XYY= 2.8676
529	XXY= -5.7328 XXZ= -0.0000 XZZ= 6.7182 YZZ= -5.4214
530	YYZ= 0.0000 XYZ= 0.0000
531	Hexadecapole moment (field-independent basis, Debye-Ang**3):
532	XXXX= -242.8290 YYYY= -421.3063 ZZZZ= -51.2442 XXXY= 115.8045
533	XXXZ= -0.0000 YYYX= 113.4755 YYYZ= 0.0000 ZZZX= -0.0000
534	ZZZY= 0.0000 XXYY= -118.6547 XXZZ= -48.0066 YYZZ= -88.5592
535	XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4067
536	N-N= 1.020465477585D+02 E-N=-1.377091007241D+03 KE= 4.941749129466D+02
537	Symmetry A' KE= 4.507205663158D+02
538	Symmetry A" KE= 4.345434663078D+01
539	Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
540	*** Axes restored to original set ***
541	-------------------------------------------------------------------
542	Center Atomic Forces (Hartrees/Bohr)
543	Number Number X Y Z
544	-------------------------------------------------------------------
545	1 16 0.000255446 -0.000000000 0.000187771
546	2 1 0.000019574 0.000000000 -0.000227638
547	3 1 -0.000257780 0.000000000 0.000010699
548	4 7 0.000443286 0.000000000 0.000551993
549	5 1 -0.000254425 -0.000505466 -0.000289259
550	6 1 -0.000254425 0.000505466 -0.000289259
551	7 6 -0.000460837 0.000000000 -0.000026072
552	8 1 0.000228605 0.000000000 -0.000465603
553	9 1 0.000140278 -0.000430205 0.000273684
554	10 1 0.000140278 0.000430205 0.000273684
555	-------------------------------------------------------------------
556	Cartesian Forces: Max 0.000551993 RMS 0.000292671
557
558	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
559	Berny optimization.
560	FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
561	Internal Forces: Max 0.000633610 RMS 0.000220668
562	Search for a local minimum.
563	Step number 1 out of a maximum of 100
564	All quantities printed in internal units (Hartrees-Bohrs-Radians)
565	Mixed Optimization -- En-DIIS/RFO-DIIS
566	Second derivative matrix not updated -- first step.
567	ITU= 0
568	Eigenvalues --- 0.00230 0.00230 0.00230 0.00822 0.03751
569	Eigenvalues --- 0.05501 0.05887 0.06145 0.06384 0.09118
570	Eigenvalues --- 0.12427 0.16000 0.16000 0.16000 0.16000
571	Eigenvalues --- 0.16000 0.24791 0.26317 0.34189 0.34795
572	Eigenvalues --- 0.34795 0.36256 0.45646 0.45646
573	RFO step: Lambda=-4.80720522D-06 EMin= 2.30000000D-03
574	Linear search not attempted -- first point.
575	Iteration 1 RMS(Cart)= 0.00263341 RMS(Int)= 0.00000597
576	Iteration 2 RMS(Cart)= 0.00000800 RMS(Int)= 0.00000037
577	Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037
578	ClnCor: largest displacement from symmetrization is 5.98D-04 for atom 2.
579	Variable Old X -DE/DX Delta X Delta X Delta X New X
580	(Linear) (Quad) (Total)
581	R1 2.57241 -0.00020 0.00000 -0.00080 -0.00080 2.57161
582	R2 2.53472 -0.00026 0.00000 -0.00098 -0.00098 2.53374
583	R3 3.94090 0.00003 0.00000 0.00086 0.00086 3.94176
584	R4 1.91232 -0.00063 0.00000 -0.00139 -0.00147 1.91086
585	R5 1.91232 -0.00063 0.00000 -0.00139 -0.00147 1.91086
586	R6 2.76983 -0.00005 0.00000 -0.00014 -0.00014 2.76969
587	R7 2.07012 -0.00052 0.00000 -0.00152 -0.00152 2.06861
588	R8 2.06009 -0.00053 0.00000 -0.00152 -0.00151 2.05857
589	R9 2.06009 -0.00053 0.00000 -0.00152 -0.00151 2.05857
590	A1 1.62683 0.00001 0.00000 0.00006 0.00006 1.62688
591	A2 1.98566 0.00001 0.00000 0.00022 0.00013 1.98579
592	A3 1.98566 0.00001 0.00000 0.00022 0.00013 1.98579
593	A4 1.73161 0.00005 0.00000 0.00038 0.00038 1.73199
594	A5 1.87352 0.00002 0.00000 0.00002 0.00011 1.87363
595	A6 1.94336 -0.00005 0.00000 -0.00044 -0.00039 1.94297
596	A7 1.94336 -0.00005 0.00000 -0.00044 -0.00039 1.94297
597	A8 2.00041 0.00002 0.00000 0.00015 0.00015 2.00056
598	A9 1.90414 0.00001 0.00000 0.00008 0.00005 1.90419
599	A10 1.90414 0.00001 0.00000 0.00008 0.00005 1.90419
600	A11 1.88881 -0.00002 0.00000 -0.00012 -0.00001 1.88881
601	A12 1.88881 -0.00002 0.00000 -0.00012 -0.00001 1.88881
602	A13 1.87350 -0.00001 0.00000 -0.00010 -0.00027 1.87323
603	A14 2.93194 -0.00001 0.00000 -0.00582 -0.00565 2.92629
604	A15 3.03175 -0.00000 0.00000 -0.00198 -0.00248 3.02927
605	D1 1.11372 0.00002 0.00000 0.00127 0.00123 1.11494
606	D2 -1.11372 -0.00002 0.00000 -0.00123 -0.00123 -1.11494
607	D3 3.14159 0.00000 0.00000 -0.00004 0.00000 3.14159
608	D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
609	D5 -1.02088 0.00000 0.00000 0.00002 0.00013 -1.02075
610	D6 1.02088 -0.00000 0.00000 -0.00001 -0.00013 1.02075
611	D7 -1.04511 0.00002 0.00000 0.00028 0.00019 -1.04492
612	D8 1.07560 0.00002 0.00000 0.00029 0.00032 1.07592
613	D9 3.11735 0.00002 0.00000 0.00026 0.00006 3.11742
614	D10 1.04511 -0.00002 0.00000 -0.00028 -0.00019 1.04492
615	D11 -3.11735 -0.00002 0.00000 -0.00026 -0.00006 -3.11742
616	D12 -1.07560 -0.00002 0.00000 -0.00029 -0.00032 -1.07592
617	Item Value Threshold Converged?
618	Maximum Force 0.000634 0.000002 NO
619	RMS Force 0.000221 0.000001 NO
620	Maximum Displacement 0.007425 0.000006 NO
621	RMS Displacement 0.002628 0.000004 NO
622	Predicted change in Energy=-2.393454D-06
623	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
624
625	Input orientation:
626	---------------------------------------------------------------------
627	Center Atomic Atomic Coordinates (Angstroms)
628	Number Number Type X Y Z
629	---------------------------------------------------------------------
630	1 16 0 -0.001895 -0.000000 0.002080
631	2 1 0 0.003929 -0.000000 1.362903
632	3 1 0 1.336460 -0.000000 -0.078813
633	4 7 0 -0.470536 -0.000000 3.394114
634	5 1 0 -0.135948 0.814684 3.890933
635	6 1 0 -0.135948 -0.814684 3.890933
636	7 6 0 -1.932778 -0.000000 3.294113
637	8 1 0 -2.455710 -0.000000 4.255790
638	9 1 0 -2.251726 0.877533 2.732963
639	10 1 0 -2.251726 -0.877533 2.732963
640	---------------------------------------------------------------------
641	Distance matrix (angstroms):
642	1 2 3 4 5
643	1 S 0.000000
644	2 H 1.360835 0.000000
645	3 H 1.340798 1.963207 0.000000
646	4 N 3.424255 2.085890 3.914902 0.000000
647	5 H 3.975532 2.659739 4.311679 1.011182 0.000000
648	6 H 3.975532 2.659739 4.311679 1.011182 1.629369
649	7 C 3.816515 2.735033 4.697291 1.465657 2.061190
650	8 H 4.910729 3.797186 5.759283 2.164117 2.485584
651	9 H 3.645480 2.781207 4.642330 2.092803 2.412750
652	10 H 3.645480 2.781207 4.642330 2.092803 2.946355
653	6 7 8 9 10
654	6 H 0.000000
655	7 C 2.061190 0.000000
656	8 H 2.485584 1.094661 0.000000
657	9 H 2.946355 1.089349 1.769372 0.000000
658	10 H 2.412750 1.089349 1.769372 1.755065 0.000000
659	Stoichiometry CH7NS
660	Framework group CS[SG(CH3NS),X(H4)]
661	Deg. of freedom 15
662	Full point group CS NOp 2
663	Largest Abelian subgroup CS NOp 2
664	Largest concise Abelian subgroup CS NOp 2
665	Standard orientation:
666	---------------------------------------------------------------------
667	Center Atomic Atomic Coordinates (Angstroms)
668	Number Number Type X Y Z
669	---------------------------------------------------------------------
670	1 16 0 -1.152524 1.412653 -0.000000
671	2 1 0 -0.000000 0.689079 -0.000000
672	3 1 0 -0.504383 2.586387 -0.000000
673	4 7 0 1.461647 -0.799050 0.000000
674	5 1 0 2.060396 -0.782406 0.814684
675	6 1 0 2.060396 -0.782406 -0.814684
676	7 6 0 0.594394 -1.980584 0.000000
677	8 1 0 1.126723 -2.937093 0.000000
678	9 1 0 -0.050319 -1.949579 0.877533
679	10 1 0 -0.050319 -1.949579 -0.877533
680	---------------------------------------------------------------------
681	Rotational constants (GHZ): 21.2449274 2.3768225 2.1912385
682	Basis read from rwf: (5D, 7F)
683	There are 325 symmetry adapted cartesian basis functions of A' symmetry.
684	There are 195 symmetry adapted cartesian basis functions of A" symmetry.
685	There are 266 symmetry adapted basis functions of A' symmetry.
686	There are 170 symmetry adapted basis functions of A" symmetry.
687	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
688	18 alpha electrons 18 beta electrons
689	nuclear repulsion energy 102.0969856734 Hartrees.
690	NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F
691	Integral buffers will be 131072 words long.
692	Raffenetti 2 integral format.
693	Two-electron integral symmetry is turned on.
694	Nuclear repulsion after empirical dispersion term = 102.0928204680 Hartrees.
695	One-electron integrals computed using PRISM.
696	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170
697	NBsUse= 434 1.00D-06 EigRej= 8.27D-07 NBFU= 265 169
698	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
699	B after Tr= -0.000000 0.000000 0.000000
700	Rot= 0.999997 0.000000 -0.000000 -0.002338 Ang= -0.27 deg.
701	Initial guess orbital symmetries:
702	Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
703	(A") (A') (A') (A') (A") (A') (A') (A")
704	Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
705	(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
706	(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
707	(A') (A") (A') (A') (A') (A') (A") (A") (A") (A')
708	(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
709	(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
710	(A') (A") (A') (A') (A') (A') (A") (A') (A') (A")
711	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A')
712	(A") (A') (A') (A') (A') (A") (A') (A') (A") (A")
713	(A') (A') (A') (A") (A") (A") (A') (A") (A') (A')
714	(A") (A') (A') (A") (A') (A') (A") (A') (A') (A")
715	(A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
716	(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
717	(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
718	(A") (A') (A") (A") (A") (A') (A') (A') (A") (A")
719	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
720	(A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
721	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A")
722	(A') (A') (A') (A") (A") (A') (A') (A') (A") (A')
723	(A') (A") (A') (A") (A') (A") (A') (A") (A') (A")
724	(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
725	(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
726	(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
727	(A") (A') (A") (A") (A') (A') (A") (A') (A') (A')
728	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A")
729	(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
730	(A') (A") (A") (A") (A') (A') (A") (A') (A') (A")
731	(A') (A") (A') (A") (A") (A') (A') (A") (A') (A")
732	(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
733	(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
734	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
735	(A") (A") (A') (A') (A") (A') (A") (A') (A") (A')
736	(A") (A') (A') (A") (A') (A") (A') (A") (A") (A')
737	(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
738	(A") (A') (A') (A') (A") (A") (A') (A") (A") (A')
739	(A') (A") (A') (A') (A") (A') (A') (A") (A") (A")
740	(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
741	(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
742	(A") (A") (A') (A") (A') (A") (A') (A') (A') (A')
743	(A") (A") (A') (A') (A') (A") (A') (A') (A") (A')
744	(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
745	(A') (A') (A') (A') (A') (A')
746	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
747	Requested convergence on MAX density matrix=1.00D-06.
748	Requested convergence on energy=1.00D-06.
749	No special actions if energy rises.
750	SCF Done: E(RB3LYP) = -495.361857888 A.U. after 7 cycles
751	NFock= 7 Conv=0.21D-08 -V/T= 2.0024
752	Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
753	*** Axes restored to original set ***
754	-------------------------------------------------------------------
755	Center Atomic Forces (Hartrees/Bohr)
756	Number Number X Y Z
757	-------------------------------------------------------------------
758	1 16 0.000037056 -0.000000000 0.000036167
759	2 1 -0.000049051 0.000000000 -0.000061341
760	3 1 0.000004299 0.000000000 -0.000023208
761	4 7 0.000067835 -0.000000000 0.000046418
762	5 1 0.000000994 0.000026718 0.000012892
763	6 1 0.000000994 -0.000026718 0.000012892
764	7 6 -0.000087045 0.000000000 -0.000039578
765	8 1 0.000022769 -0.000000000 -0.000011311
766	9 1 0.000001075 0.000001337 0.000013535
767	10 1 0.000001075 -0.000001337 0.000013535
768	-------------------------------------------------------------------
769	Cartesian Forces: Max 0.000087045 RMS 0.000030598
770
771	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
772	Berny optimization.
773	Using GEDIIS/GDIIS optimizer.
774	FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
775	Internal Forces: Max 0.000063511 RMS 0.000020914
776	Search for a local minimum.
777	Step number 2 out of a maximum of 100
778	All quantities printed in internal units (Hartrees-Bohrs-Radians)
779	Mixed Optimization -- En-DIIS/RFO-DIIS
780	Swapping is turned off.
781	Update second derivatives using D2CorX and points 1 2
782	DE= -2.30D-06 DEPred=-2.39D-06 R= 9.61D-01
783	TightC=F SS= 1.41D+00 RLast= 7.45D-03 DXNew= 5.0454D-01 2.2356D-02
784	Trust test= 9.61D-01 RLast= 7.45D-03 DXMaxT set to 3.00D-01
785	ITU= 1 0
786	Eigenvalues --- 0.00230 0.00230 0.00258 0.00822 0.03686
787	Eigenvalues --- 0.05500 0.05915 0.06145 0.06385 0.09072
788	Eigenvalues --- 0.12419 0.15828 0.16000 0.16000 0.16000
789	Eigenvalues --- 0.16094 0.24636 0.26333 0.32896 0.34537
790	Eigenvalues --- 0.34795 0.36752 0.44882 0.45646
791	En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1
792	RFO step: Lambda=-9.27629799D-07.
793	DidBck=T Rises=F RFO-DIIS coefs: -0.97609 1.97609
794	Iteration 1 RMS(Cart)= 0.00760966 RMS(Int)= 0.00004783
795	Iteration 2 RMS(Cart)= 0.00006301 RMS(Int)= 0.00000198
796	Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198
797	ClnCor: largest displacement from symmetrization is 1.91D-03 for atom 2.
798	Variable Old X -DE/DX Delta X Delta X Delta X New X
799	(Linear) (Quad) (Total)
800	R1 2.57161 -0.00001 0.00158 -0.00178 -0.00020 2.57141
801	R2 2.53374 0.00001 0.00194 -0.00210 -0.00016 2.53358
802	R3 3.94176 0.00005 -0.00170 0.00300 0.00130 3.94306
803	R4 1.91086 0.00003 0.00290 -0.00311 0.00004 1.91090
804	R5 1.91086 0.00003 0.00290 -0.00311 0.00004 1.91090
805	R6 2.76969 0.00006 0.00028 -0.00014 0.00014 2.76983
806	R7 2.06861 -0.00002 0.00300 -0.00333 -0.00034 2.06827
807	R8 2.05857 -0.00001 0.00299 -0.00329 -0.00031 2.05826
808	R9 2.05857 -0.00001 0.00299 -0.00329 -0.00031 2.05826
809	A1 1.62688 0.00006 -0.00012 0.00047 0.00035 1.62724
810	A2 1.98579 0.00001 -0.00025 0.00034 0.00039 1.98617
811	A3 1.98579 0.00001 -0.00025 0.00034 0.00039 1.98617
812	A4 1.73199 -0.00001 -0.00075 0.00070 -0.00005 1.73194
813	A5 1.87363 0.00001 -0.00022 0.00034 -0.00015 1.87348
814	A6 1.94297 -0.00001 0.00076 -0.00091 -0.00030 1.94267
815	A7 1.94297 -0.00001 0.00076 -0.00090 -0.00030 1.94267
816	A8 2.00056 -0.00003 -0.00029 0.00012 -0.00017 2.00040
817	A9 1.90419 0.00001 -0.00010 0.00017 0.00017 1.90436
818	A10 1.90419 0.00001 -0.00010 0.00017 0.00017 1.90436
819	A11 1.88881 0.00000 0.00002 -0.00004 -0.00037 1.88844
820	A12 1.88881 0.00000 0.00002 -0.00004 -0.00037 1.88844
821	A13 1.87323 0.00001 0.00052 -0.00043 0.00061 1.87384
822	A14 2.92629 0.00005 0.01117 0.00525 0.01587 2.94217
823	A15 3.02927 0.00002 0.00489 0.00060 0.00711 3.03638
824	D1 1.11494 0.00000 -0.00242 -0.00043 -0.00271 1.11224
825	D2 -1.11494 -0.00000 0.00242 0.00032 0.00271 -1.11224
826	D3 3.14159 0.00000 0.00000 0.00011 0.00000 3.14159
827	D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159
828	D5 -1.02075 -0.00001 -0.00026 0.00016 -0.00046 -1.02121
829	D6 1.02075 0.00001 0.00026 -0.00017 0.00046 1.02121
830	D7 -1.04492 -0.00000 -0.00038 0.00039 0.00029 -1.04463
831	D8 1.07592 -0.00001 -0.00063 0.00055 -0.00017 1.07576
832	D9 3.11742 0.00001 -0.00012 0.00023 0.00076 3.11817
833	D10 1.04492 0.00000 0.00038 -0.00040 -0.00029 1.04463
834	D11 -3.11742 -0.00001 0.00012 -0.00023 -0.00076 -3.11817
835	D12 -1.07592 0.00001 0.00063 -0.00056 0.00017 -1.07576
836	Item Value Threshold Converged?
837	Maximum Force 0.000064 0.000002 NO
838	RMS Force 0.000021 0.000001 NO
839	Maximum Displacement 0.018839 0.000006 NO
840	RMS Displacement 0.007600 0.000004 NO
841	Predicted change in Energy=-3.628850D-07
842	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
843
844	Input orientation:
845	---------------------------------------------------------------------
846	Center Atomic Atomic Coordinates (Angstroms)
847	Number Number Type X Y Z
848	---------------------------------------------------------------------
849	1 16 0 0.005165 -0.000000 -0.004252
850	2 1 0 -0.006040 -0.000000 1.356431
851	3 1 0 1.344320 -0.000000 -0.068858
852	4 7 0 -0.471466 -0.000000 3.390440
853	5 1 0 -0.134947 0.814657 3.886043
854	6 1 0 -0.134947 -0.814657 3.886043
855	7 6 0 -1.934214 -0.000000 3.296977
856	8 1 0 -2.452593 -0.000000 4.260914
857	9 1 0 -2.255823 0.877596 2.737769
858	10 1 0 -2.255823 -0.877596 2.737769
859	---------------------------------------------------------------------
860	Distance matrix (angstroms):
861	1 2 3 4 5
862	1 S 0.000000
863	2 H 1.360729 0.000000
864	3 H 1.340713 1.963395 0.000000
865	4 N 3.427989 2.086579 3.906894 0.000000
866	5 H 3.977146 2.660680 4.300365 1.011204 0.000000
867	6 H 3.977146 2.660680 4.300365 1.011204 1.629314
868	7 C 3.828748 2.735613 4.698685 1.465731 2.061074
869	8 H 4.922623 3.797584 5.758774 2.163929 2.485090
870	9 H 3.660728 2.782049 4.648480 2.092865 2.412594
871	10 H 3.660728 2.782049 4.648480 2.092865 2.946247
872	6 7 8 9 10
873	6 H 0.000000
874	7 C 2.061074 0.000000
875	8 H 2.485090 1.094481 0.000000
876	9 H 2.946247 1.089184 1.768859 0.000000
877	10 H 2.412594 1.089184 1.768859 1.755193 0.000000
878	Stoichiometry CH7NS
879	Framework group CS[SG(CH3NS),X(H4)]
880	Deg. of freedom 15
881	Full point group CS NOp 2
882	Largest Abelian subgroup CS NOp 2
883	Largest concise Abelian subgroup CS NOp 2
884	Standard orientation:
885	---------------------------------------------------------------------
886	Center Atomic Atomic Coordinates (Angstroms)
887	Number Number Type X Y Z
888	---------------------------------------------------------------------
889	1 16 0 -1.132543 1.434786 -0.000000
890	2 1 0 -0.000000 0.680512 -0.000000
891	3 1 0 -0.453497 2.590816 -0.000000
892	4 7 0 1.447350 -0.822482 0.000000
893	5 1 0 2.046318 -0.812183 0.814657
894	6 1 0 2.046318 -0.812183 -0.814657
895	7 6 0 0.568365 -1.995406 0.000000
896	8 1 0 1.091246 -2.956908 0.000000
897	9 1 0 -0.075667 -1.958408 0.877596
898	10 1 0 -0.075667 -1.958408 -0.877596
899	---------------------------------------------------------------------
900	Rotational constants (GHZ): 21.2906618 2.3662613 2.1827432
901	Basis read from rwf: (5D, 7F)
902	There are 325 symmetry adapted cartesian basis functions of A' symmetry.
903	There are 195 symmetry adapted cartesian basis functions of A" symmetry.
904	There are 266 symmetry adapted basis functions of A' symmetry.
905	There are 170 symmetry adapted basis functions of A" symmetry.
906	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
907	18 alpha electrons 18 beta electrons
908	nuclear repulsion energy 102.0131471279 Hartrees.
909	NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F
910	Integral buffers will be 131072 words long.
911	Raffenetti 2 integral format.
912	Two-electron integral symmetry is turned on.
913	Nuclear repulsion after empirical dispersion term = 102.0089991023 Hartrees.
914	One-electron integrals computed using PRISM.
915	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170
916	NBsUse= 434 1.00D-06 EigRej= 8.29D-07 NBFU= 265 169
917	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
918	B after Tr= 0.000000 0.000000 -0.000000
919	Rot= 0.999971 0.000000 -0.000000 0.007679 Ang= 0.88 deg.
920	Initial guess orbital symmetries:
921	Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
922	(A") (A') (A') (A') (A") (A') (A') (A")
923	Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
924	(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
925	(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
926	(A') (A") (A') (A') (A') (A') (A") (A") (A") (A')
927	(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
928	(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
929	(A') (A") (A') (A') (A') (A') (A") (A') (A') (A")
930	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A')
931	(A") (A') (A') (A') (A') (A") (A') (A') (A") (A")
932	(A') (A') (A') (A") (A") (A") (A') (A") (A') (A')
933	(A") (A') (A') (A") (A') (A') (A") (A') (A') (A")
934	(A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
935	(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
936	(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
937	(A") (A') (A") (A") (A") (A') (A') (A') (A") (A")
938	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
939	(A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
940	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A")
941	(A') (A') (A') (A") (A") (A') (A') (A') (A") (A')
942	(A') (A") (A') (A") (A') (A") (A') (A") (A') (A")
943	(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
944	(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
945	(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
946	(A") (A') (A") (A") (A') (A') (A") (A') (A') (A')
947	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A")
948	(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
949	(A') (A") (A") (A") (A') (A') (A") (A') (A') (A")
950	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
951	(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
952	(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
953	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
954	(A") (A") (A') (A') (A") (A') (A") (A') (A") (A')
955	(A") (A') (A') (A") (A') (A") (A') (A") (A") (A')
956	(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
957	(A") (A') (A') (A') (A") (A") (A') (A") (A") (A')
958	(A') (A") (A') (A') (A") (A') (A') (A") (A") (A")
959	(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
960	(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
961	(A") (A") (A') (A") (A') (A") (A') (A') (A') (A')
962	(A") (A") (A') (A') (A') (A") (A') (A') (A") (A')
963	(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
964	(A') (A') (A') (A') (A') (A')
965	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
966	Requested convergence on MAX density matrix=1.00D-06.
967	Requested convergence on energy=1.00D-06.
968	No special actions if energy rises.
969	SCF Done: E(RB3LYP) = -495.361857115 A.U. after 7 cycles
970	NFock= 7 Conv=0.27D-08 -V/T= 2.0024
971	Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
972	*** Axes restored to original set ***
973	-------------------------------------------------------------------
974	Center Atomic Forces (Hartrees/Bohr)
975	Number Number X Y Z
976	-------------------------------------------------------------------
977	1 16 -0.000141893 0.000000000 -0.000042607
978	2 1 0.000156984 -0.000000000 -0.000004332
979	3 1 0.000042564 -0.000000000 0.000046154
980	4 7 -0.000013158 -0.000000000 0.000004689
981	5 1 0.000016051 0.000020442 -0.000010716
982	6 1 0.000016051 -0.000020442 -0.000010716
983	7 6 -0.000011014 -0.000000000 0.000074968
984	8 1 -0.000031730 0.000000000 0.000105188
985	9 1 -0.000016928 0.000058727 -0.000081314
986	10 1 -0.000016928 -0.000058727 -0.000081314
987	-------------------------------------------------------------------
988	Cartesian Forces: Max 0.000156984 RMS 0.000055026
989
990	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
991	Berny optimization.
992	Using GEDIIS/GDIIS optimizer.
993	FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
994	Internal Forces: Max 0.000125501 RMS 0.000046551
995	Search for a local minimum.
996	Step number 3 out of a maximum of 100
997	All quantities printed in internal units (Hartrees-Bohrs-Radians)
998	Mixed Optimization -- En-DIIS/RFO-DIIS
999	Swapping is turned off.
1000	Update second derivatives using D2CorX and points 1 2 3
1001	DE= 7.73D-07 DEPred=-3.63D-07 R=-2.13D+00
1002	Trust test=-2.13D+00 RLast= 1.80D-02 DXMaxT set to 1.50D-01
1003	ITU= -1 1 0
1004	Eigenvalues --- 0.00228 0.00230 0.00822 0.00882 0.03241
1005	Eigenvalues --- 0.05213 0.05502 0.06043 0.06378 0.08944
1006	Eigenvalues --- 0.12444 0.15881 0.15937 0.16000 0.16000
1007	Eigenvalues --- 0.16798 0.22842 0.25979 0.29377 0.34418
1008	Eigenvalues --- 0.34795 0.37099 0.45646 0.45804
1009	En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1
1010	RFO step: Lambda=-1.85056836D-06.
1011	EnCoef did 3 forward-backward iterations
1012	DidBck=T Rises=T En-DIIS coefs: 0.34790 0.41287 0.23923
1013	Iteration 1 RMS(Cart)= 0.00584915 RMS(Int)= 0.00002916
1014	Iteration 2 RMS(Cart)= 0.00003855 RMS(Int)= 0.00000031
1015	Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031
1016	ClnCor: largest displacement from symmetrization is 9.66D-04 for atom 2.
1017	Variable Old X -DE/DX Delta X Delta X Delta X New X
1018	(Linear) (Quad) (Total)
1019	R1 2.57141 -0.00000 0.00032 -0.00039 -0.00007 2.57134
1020	R2 2.53358 0.00004 0.00034 -0.00032 0.00002 2.53360
1021	R3 3.94306 0.00001 -0.00105 0.00169 0.00064 3.94370
1022	R4 1.91090 0.00002 0.00032 -0.00041 -0.00022 1.91068
1023	R5 1.91090 0.00002 0.00032 -0.00041 -0.00022 1.91068
1024	R6 2.76983 0.00008 -0.00006 0.00020 0.00014 2.76997
1025	R7 2.06827 0.00011 0.00058 -0.00056 0.00003 2.06830
1026	R8 2.05826 0.00009 0.00057 -0.00054 0.00004 2.05830
1027	R9 2.05826 0.00009 0.00057 -0.00054 0.00004 2.05830
1028	A1 1.62724 -0.00012 -0.00024 0.00009 -0.00015 1.62709
1029	A2 1.98617 -0.00003 -0.00028 0.00014 -0.00029 1.98588
1030	A3 1.98617 -0.00003 -0.00028 0.00014 -0.00029 1.98588
1031	A4 1.73194 0.00005 -0.00006 0.00018 0.00012 1.73206
1032	A5 1.87348 0.00000 0.00007 0.00002 0.00023 1.87370
1033	A6 1.94267 0.00000 0.00029 -0.00025 0.00012 1.94279
1034	A7 1.94267 0.00000 0.00029 -0.00025 0.00012 1.94279
1035	A8 2.00040 -0.00002 0.00007 -0.00015 -0.00008 2.00032
1036	A9 1.90436 -0.00001 -0.00012 0.00008 -0.00009 1.90427
1037	A10 1.90436 -0.00001 -0.00012 0.00008 -0.00009 1.90427
1038	A11 1.88844 0.00003 0.00024 -0.00007 0.00034 1.88878
1039	A12 1.88844 0.00003 0.00024 -0.00007 0.00034 1.88878
1040	A13 1.87384 -0.00001 -0.00033 0.00015 -0.00045 1.87339
1041	A14 2.94217 -0.00013 -0.00900 -0.00369 -0.01241 2.92976
1042	A15 3.03638 -0.00004 -0.00405 -0.00072 -0.00557 3.03081
1043	D1 1.11224 -0.00000 0.00147 0.00079 0.00218 1.11442
1044	D2 -1.11224 0.00000 -0.00147 -0.00073 -0.00218 -1.11442
1045	D3 3.14159 -0.00000 0.00000 -0.00006 0.00000 3.14159
1046	D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
1047	D5 -1.02121 0.00001 0.00027 -0.00013 0.00032 -1.02089
1048	D6 1.02121 -0.00001 -0.00027 0.00014 -0.00032 1.02089
1049	D7 -1.04463 -0.00000 -0.00024 0.00016 -0.00022 -1.04485
1050	D8 1.07576 0.00001 0.00003 0.00002 0.00010 1.07585
1051	D9 3.11817 -0.00002 -0.00051 0.00029 -0.00054 3.11763
1052	D10 1.04463 0.00000 0.00024 -0.00015 0.00022 1.04485
1053	D11 -3.11817 0.00002 0.00051 -0.00029 0.00054 -3.11763
1054	D12 -1.07576 -0.00001 -0.00003 -0.00002 -0.00010 -1.07585
1055	Item Value Threshold Converged?
1056	Maximum Force 0.000126 0.000002 NO
1057	RMS Force 0.000047 0.000001 NO
1058	Maximum Displacement 0.015670 0.000006 NO
1059	RMS Displacement 0.005848 0.000004 NO
1060	Predicted change in Energy=-8.834595D-07
1061	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1062
1063	Input orientation:
1064	---------------------------------------------------------------------
1065	Center Atomic Atomic Coordinates (Angstroms)
1066	Number Number Type X Y Z
1067	---------------------------------------------------------------------
1068	1 16 0 0.000046 -0.000000 0.000236
1069	2 1 0 0.002036 -0.000000 1.360930
1070	3 1 0 1.338534 -0.000000 -0.077150
1071	4 7 0 -0.470824 -0.000000 3.393569
1072	5 1 0 -0.135955 0.814631 3.890094
1073	6 1 0 -0.135955 -0.814631 3.890094
1074	7 6 0 -1.933310 -0.000000 3.294985
1075	8 1 0 -2.454989 -0.000000 4.257156
1076	9 1 0 -2.252850 0.877468 2.734354
1077	10 1 0 -2.252850 -0.877468 2.734354
1078	---------------------------------------------------------------------
1079	Distance matrix (angstroms):
1080	1 2 3 4 5
1081	1 S 0.000000
1082	2 H 1.360695 0.000000
1083	3 H 1.340724 1.963237 0.000000
1084	4 N 3.425846 2.086916 3.914035 0.000000
1085	5 H 3.976570 2.660702 4.310078 1.011088 0.000000
1086	6 H 3.976570 2.660702 4.310078 1.011088 1.629261
1087	7 C 3.820109 2.736081 4.698538 1.465805 2.061132
1088	8 H 4.914118 3.798039 5.759950 2.163952 2.485211
1089	9 H 3.649780 2.782222 4.644626 2.092876 2.412660
1090	10 H 3.649780 2.782222 4.644626 2.092876 2.946214
1091	6 7 8 9 10
1092	6 H 0.000000
1093	7 C 2.061132 0.000000
1094	8 H 2.485211 1.094495 0.000000
1095	9 H 2.946214 1.089203 1.769105 0.000000
1096	10 H 2.412660 1.089203 1.769105 1.754936 0.000000
1097	Stoichiometry CH7NS
1098	Framework group CS[SG(CH3NS),X(H4)]
1099	Deg. of freedom 15
1100	Full point group CS NOp 2
1101	Largest Abelian subgroup CS NOp 2
1102	Largest concise Abelian subgroup CS NOp 2
1103	Standard orientation:
1104	---------------------------------------------------------------------
1105	Center Atomic Atomic Coordinates (Angstroms)
1106	Number Number Type X Y Z
1107	---------------------------------------------------------------------
1108	1 16 0 -1.147781 1.418394 0.000000
1109	2 1 0 -0.000000 0.687581 -0.000000
1110	3 1 0 -0.492460 2.588050 -0.000000
1111	4 7 0 1.458433 -0.805132 -0.000000
1112	5 1 0 2.057142 -0.790215 0.814631
1113	6 1 0 2.057142 -0.790215 -0.814631
1114	7 6 0 0.588064 -1.984557 0.000000
1115	8 1 0 1.118092 -2.942153 0.000000
1116	9 1 0 -0.056417 -1.952045 0.877468
1117	10 1 0 -0.056417 -1.952045 -0.877468
1118	---------------------------------------------------------------------
1119	Rotational constants (GHZ): 21.2544451 2.3733975 2.1884204
1120	Basis read from rwf: (5D, 7F)
1121	There are 325 symmetry adapted cartesian basis functions of A' symmetry.
1122	There are 195 symmetry adapted cartesian basis functions of A" symmetry.
1123	There are 266 symmetry adapted basis functions of A' symmetry.
1124	There are 170 symmetry adapted basis functions of A" symmetry.
1125	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
1126	18 alpha electrons 18 beta electrons
1127	nuclear repulsion energy 102.0686976031 Hartrees.
1128	NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F
1129	Integral buffers will be 131072 words long.
1130	Raffenetti 2 integral format.
1131	Two-electron integral symmetry is turned on.
1132	Nuclear repulsion after empirical dispersion term = 102.0645383536 Hartrees.
1133	One-electron integrals computed using PRISM.
1134	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170
1135	NBsUse= 434 1.00D-06 EigRej= 8.27D-07 NBFU= 265 169
1136	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
1137	B after Tr= -0.000000 -0.000000 0.000000
1138	Rot= 0.999983 -0.000000 0.000000 -0.005776 Ang= -0.66 deg.
1139	Initial guess orbital symmetries:
1140	Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
1141	(A") (A') (A') (A') (A") (A') (A') (A")
1142	Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
1143	(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
1144	(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
1145	(A') (A") (A') (A') (A') (A') (A") (A") (A") (A')
1146	(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
1147	(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
1148	(A') (A") (A') (A') (A') (A') (A") (A') (A') (A")
1149	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A')
1150	(A") (A') (A') (A') (A') (A") (A') (A') (A") (A")
1151	(A') (A') (A') (A") (A") (A") (A') (A") (A') (A')
1152	(A") (A') (A') (A") (A') (A') (A") (A') (A') (A")
1153	(A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
1154	(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
1155	(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
1156	(A") (A') (A") (A") (A") (A') (A') (A') (A") (A")
1157	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
1158	(A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
1159	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A")
1160	(A') (A') (A') (A") (A") (A') (A') (A') (A") (A')
1161	(A') (A") (A') (A") (A') (A") (A') (A") (A') (A")
1162	(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
1163	(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
1164	(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
1165	(A") (A') (A") (A") (A') (A') (A") (A') (A') (A')
1166	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A")
1167	(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
1168	(A') (A") (A") (A") (A') (A') (A") (A') (A') (A")
1169	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
1170	(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
1171	(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
1172	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
1173	(A") (A") (A') (A') (A") (A') (A") (A') (A") (A')
1174	(A") (A') (A') (A") (A') (A") (A') (A") (A") (A')
1175	(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
1176	(A") (A') (A') (A') (A") (A") (A') (A") (A") (A')
1177	(A') (A") (A') (A') (A") (A') (A') (A") (A") (A")
1178	(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
1179	(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
1180	(A") (A") (A') (A") (A') (A") (A') (A') (A') (A')
1181	(A") (A") (A') (A') (A') (A") (A') (A') (A") (A')
1182	(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
1183	(A') (A') (A') (A') (A') (A')
1184	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
1185	Requested convergence on MAX density matrix=1.00D-06.
1186	Requested convergence on energy=1.00D-06.
1187	No special actions if energy rises.
1188	SCF Done: E(RB3LYP) = -495.361858021 A.U. after 7 cycles
1189	NFock= 7 Conv=0.20D-08 -V/T= 2.0024
1190	Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
1191	*** Axes restored to original set ***
1192	-------------------------------------------------------------------
1193	Center Atomic Forces (Hartrees/Bohr)
1194	Number Number X Y Z
1195	-------------------------------------------------------------------
1196	1 16 -0.000038355 -0.000000000 -0.000015371
1197	2 1 0.000001487 0.000000000 -0.000008438
1198	3 1 0.000040417 -0.000000000 -0.000002121
1199	4 7 -0.000070082 0.000000000 -0.000073174
1200	5 1 0.000037973 0.000086539 0.000050100
1201	6 1 0.000037973 -0.000086539 0.000050100
1202	7 6 0.000061453 -0.000000000 0.000008359
1203	8 1 -0.000037318 -0.000000000 0.000073989
1204	9 1 -0.000016774 0.000070352 -0.000041722
1205	10 1 -0.000016774 -0.000070352 -0.000041722
1206	-------------------------------------------------------------------
1207	Cartesian Forces: Max 0.000086539 RMS 0.000045175
1208
1209	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1210	Berny optimization.
1211	Using GEDIIS/GDIIS optimizer.
1212	FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
1213	Internal Forces: Max 0.000106903 RMS 0.000035992
1214	Search for a local minimum.
1215	Step number 4 out of a maximum of 100
1216	All quantities printed in internal units (Hartrees-Bohrs-Radians)
1217	Mixed Optimization -- En-DIIS/RFO-DIIS
1218	Swapping is turned off.
1219	Update second derivatives using D2CorX and points 1 2 3 4
1220	DE= -9.06D-07 DEPred=-8.83D-07 R= 1.03D+00
1221	Trust test= 1.03D+00 RLast= 1.40D-02 DXMaxT set to 1.50D-01
1222	ITU= 0 -1 1 0
1223	Eigenvalues --- 0.00228 0.00230 0.00822 0.00896 0.02483
1224	Eigenvalues --- 0.05174 0.05501 0.06030 0.06384 0.09002
1225	Eigenvalues --- 0.12425 0.15542 0.15995 0.16000 0.16114
1226	Eigenvalues --- 0.16806 0.24225 0.26483 0.34253 0.34755
1227	Eigenvalues --- 0.34795 0.37149 0.45646 0.48340
1228	En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1
1229	RFO step: Lambda=-1.11225029D-07.
1230	DIIS inversion failure, remove point 4.
1231	RFO-DIIS uses 3 points instead of 4
1232	DidBck=F Rises=F RFO-DIIS coefs: 1.06486 0.01350 -0.07836 0.00000
1233	Iteration 1 RMS(Cart)= 0.00024411 RMS(Int)= 0.00000004
1234	Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000
1235	ClnCor: largest displacement from symmetrization is 5.52D-05 for atom 2.
1236	Variable Old X -DE/DX Delta X Delta X Delta X New X
1237	(Linear) (Quad) (Total)
1238	R1 2.57134 0.00002 -0.00002 0.00009 0.00007 2.57141
1239	R2 2.53360 0.00004 -0.00001 0.00014 0.00012 2.53372
1240	R3 3.94370 0.00003 0.00014 0.00025 0.00040 3.94410
1241	R4 1.91068 0.00011 -0.00001 0.00021 0.00019 1.91087
1242	R5 1.91068 0.00011 -0.00001 0.00021 0.00019 1.91087
1243	R6 2.76997 0.00001 0.00002 -0.00001 0.00001 2.76998
1244	R7 2.06830 0.00008 -0.00002 0.00023 0.00020 2.06850
1245	R8 2.05830 0.00008 -0.00002 0.00022 0.00020 2.05849
1246	R9 2.05830 0.00008 -0.00002 0.00022 0.00020 2.05849
1247	A1 1.62709 -0.00000 0.00002 -0.00005 -0.00003 1.62706
1248	A2 1.98588 -0.00000 0.00001 -0.00002 -0.00001 1.98586
1249	A3 1.98588 -0.00000 0.00001 -0.00002 -0.00001 1.98586
1250	A4 1.73206 -0.00000 0.00000 -0.00003 -0.00003 1.73203
1251	A5 1.87370 -0.00000 0.00000 -0.00001 -0.00000 1.87370
1252	A6 1.94279 0.00000 -0.00002 0.00004 0.00003 1.94282
1253	A7 1.94279 0.00000 -0.00002 0.00004 0.00003 1.94282
1254	A8 2.00032 0.00000 -0.00002 0.00003 0.00001 2.00033
1255	A9 1.90427 -0.00001 0.00001 -0.00005 -0.00004 1.90422
1256	A10 1.90427 -0.00001 0.00001 -0.00005 -0.00004 1.90422
1257	A11 1.88878 0.00001 -0.00001 0.00001 0.00002 1.88880
1258	A12 1.88878 0.00001 -0.00001 0.00001 0.00002 1.88880
1259	A13 1.87339 0.00001 0.00002 0.00004 0.00004 1.87344
1260	A14 2.92976 0.00001 0.00044 -0.00001 0.00044 2.93020
1261	A15 3.03081 0.00000 0.00020 0.00003 0.00018 3.03099
1262	D1 1.11442 -0.00000 -0.00007 -0.00002 -0.00010 1.11432
1263	D2 -1.11442 0.00000 0.00007 0.00003 0.00010 -1.11432
1264	D3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159
1265	D4 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159
1266	D5 -1.02089 -0.00000 -0.00002 0.00000 -0.00000 -1.02089
1267	D6 1.02089 0.00000 0.00002 -0.00000 0.00000 1.02089
1268	D7 -1.04485 -0.00000 0.00001 -0.00002 -0.00002 -1.04487
1269	D8 1.07585 -0.00000 -0.00001 -0.00002 -0.00002 1.07583
1270	D9 3.11763 -0.00000 0.00002 -0.00002 -0.00002 3.11761
1271	D10 1.04485 0.00000 -0.00001 0.00002 0.00002 1.04487
1272	D11 -3.11763 0.00000 -0.00002 0.00002 0.00002 -3.11761
1273	D12 -1.07585 0.00000 0.00001 0.00002 0.00002 -1.07583
1274	Item Value Threshold Converged?
1275	Maximum Force 0.000107 0.000002 NO
1276	RMS Force 0.000036 0.000001 NO
1277	Maximum Displacement 0.000632 0.000006 NO
1278	RMS Displacement 0.000243 0.000004 NO
1279	Predicted change in Energy=-5.550920D-08
1280	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1281
1282	Input orientation:
1283	---------------------------------------------------------------------
1284	Center Atomic Atomic Coordinates (Angstroms)
1285	Number Number Type X Y Z
1286	---------------------------------------------------------------------
1287	1 16 0 0.000253 -0.000000 -0.000098
1288	2 1 0 0.001777 -0.000000 1.360632
1289	3 1 0 1.338836 -0.000000 -0.076991
1290	4 7 0 -0.470874 -0.000000 3.393535
1291	5 1 0 -0.135894 0.814711 3.890059
1292	6 1 0 -0.135894 -0.814711 3.890059
1293	7 6 0 -1.933375 -0.000000 3.295098
1294	8 1 0 -2.455018 -0.000000 4.257409
1295	9 1 0 -2.252957 0.877566 2.734442
1296	10 1 0 -2.252957 -0.877566 2.734442
1297	---------------------------------------------------------------------
1298	Distance matrix (angstroms):
1299	1 2 3 4 5
1300	1 S 0.000000
1301	2 H 1.360730 0.000000
1302	3 H 1.340789 1.963285 0.000000
1303	4 N 3.426179 2.087126 3.914026 0.000000
1304	5 H 3.976884 2.660960 4.309996 1.011189 0.000000
1305	6 H 3.976884 2.660960 4.309996 1.011189 1.629423
1306	7 C 3.820633 2.736233 4.698761 1.465810 2.061231
1307	8 H 4.914745 3.798310 5.760239 2.164048 2.485365
1308	9 H 3.650313 2.782319 4.644917 2.092927 2.412748
1309	10 H 3.650313 2.782319 4.644917 2.092927 2.946389
1310	6 7 8 9 10
1311	6 H 0.000000
1312	7 C 2.061231 0.000000
1313	8 H 2.485365 1.094602 0.000000
1314	9 H 2.946389 1.089307 1.769288 0.000000
1315	10 H 2.412748 1.089307 1.769288 1.755132 0.000000
1316	Stoichiometry CH7NS
1317	Framework group CS[SG(CH3NS),X(H4)]
1318	Deg. of freedom 15
1319	Full point group CS NOp 2
1320	Largest Abelian subgroup CS NOp 2
1321	Largest concise Abelian subgroup CS NOp 2
1322	Standard orientation:
1323	---------------------------------------------------------------------
1324	Center Atomic Atomic Coordinates (Angstroms)
1325	Number Number Type X Y Z
1326	---------------------------------------------------------------------
1327	1 16 0 -1.147221 1.419152 -0.000000
1328	2 1 0 -0.000000 0.687394 -0.000000
1329	3 1 0 -0.490892 2.588318 -0.000000
1330	4 7 0 1.458077 -0.805960 -0.000000
1331	5 1 0 2.056851 -0.791226 0.814711
1332	6 1 0 2.056851 -0.791226 -0.814711
1333	7 6 0 0.587277 -1.985073 0.000000
1334	8 1 0 1.116999 -2.942961 0.000000
1335	9 1 0 -0.057232 -1.952285 0.877566
1336	10 1 0 -0.057232 -1.952285 -0.877566
1337	---------------------------------------------------------------------
1338	Rotational constants (GHZ): 21.2542289 2.3728313 2.1879483
1339	Basis read from rwf: (5D, 7F)
1340	There are 325 symmetry adapted cartesian basis functions of A' symmetry.
1341	There are 195 symmetry adapted cartesian basis functions of A" symmetry.
1342	There are 266 symmetry adapted basis functions of A' symmetry.
1343	There are 170 symmetry adapted basis functions of A" symmetry.
1344	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
1345	18 alpha electrons 18 beta electrons
1346	nuclear repulsion energy 102.0610026416 Hartrees.
1347	NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F
1348	Integral buffers will be 131072 words long.
1349	Raffenetti 2 integral format.
1350	Two-electron integral symmetry is turned on.
1351	Nuclear repulsion after empirical dispersion term = 102.0568442010 Hartrees.
1352	One-electron integrals computed using PRISM.
1353	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170
1354	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169
1355	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
1356	B after Tr= -0.000000 0.000000 0.000000
1357	Rot= 1.000000 0.000000 -0.000000 0.000242 Ang= 0.03 deg.
1358	Initial guess orbital symmetries:
1359	Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
1360	(A") (A') (A') (A') (A") (A') (A') (A")
1361	Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
1362	(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
1363	(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
1364	(A') (A") (A') (A') (A') (A') (A") (A") (A") (A')
1365	(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
1366	(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
1367	(A') (A") (A') (A') (A') (A') (A") (A') (A') (A")
1368	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A')
1369	(A") (A') (A') (A') (A') (A") (A') (A') (A") (A")
1370	(A') (A') (A') (A") (A") (A") (A') (A") (A') (A')
1371	(A") (A') (A') (A") (A') (A') (A") (A') (A') (A")
1372	(A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
1373	(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
1374	(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
1375	(A") (A') (A") (A") (A") (A') (A') (A') (A") (A")
1376	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
1377	(A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
1378	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A")
1379	(A') (A') (A') (A") (A") (A') (A') (A') (A") (A')
1380	(A') (A") (A') (A") (A') (A") (A') (A") (A') (A")
1381	(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
1382	(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
1383	(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
1384	(A") (A') (A") (A") (A') (A') (A") (A') (A') (A')
1385	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A")
1386	(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
1387	(A') (A") (A") (A") (A') (A') (A") (A') (A') (A")
1388	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
1389	(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
1390	(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
1391	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
1392	(A") (A") (A') (A') (A") (A') (A") (A') (A") (A')
1393	(A") (A') (A') (A") (A') (A") (A') (A") (A") (A')
1394	(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
1395	(A") (A') (A') (A') (A") (A") (A') (A") (A") (A')
1396	(A') (A") (A') (A') (A") (A') (A') (A") (A") (A")
1397	(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
1398	(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
1399	(A") (A") (A') (A") (A') (A") (A') (A') (A') (A')
1400	(A") (A") (A') (A') (A') (A") (A') (A') (A") (A')
1401	(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
1402	(A') (A') (A') (A') (A') (A')
1403	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
1404	Requested convergence on MAX density matrix=1.00D-06.
1405	Requested convergence on energy=1.00D-06.
1406	No special actions if energy rises.
1407	SCF Done: E(RB3LYP) = -495.361858090 A.U. after 5 cycles
1408	NFock= 5 Conv=0.32D-08 -V/T= 2.0024
1409	Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
1410	*** Axes restored to original set ***
1411	-------------------------------------------------------------------
1412	Center Atomic Forces (Hartrees/Bohr)
1413	Number Number X Y Z
1414	-------------------------------------------------------------------
1415	1 16 -0.000007671 -0.000000000 0.000004775
1416	2 1 0.000005105 0.000000000 -0.000025459
1417	3 1 0.000007134 -0.000000000 0.000000290
1418	4 7 -0.000018949 -0.000000000 -0.000004387
1419	5 1 0.000007386 0.000015734 0.000011559
1420	6 1 0.000007386 -0.000015734 0.000011559
1421	7 6 0.000014757 -0.000000000 0.000002116
1422	8 1 -0.000008580 0.000000000 0.000013894
1423	9 1 -0.000003284 0.000013455 -0.000007174
1424	10 1 -0.000003284 -0.000013455 -0.000007174
1425	-------------------------------------------------------------------
1426	Cartesian Forces: Max 0.000025459 RMS 0.000010053
1427
1428	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1429	Berny optimization.
1430	Using GEDIIS/GDIIS optimizer.
1431	FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
1432	Internal Forces: Max 0.000020875 RMS 0.000007721
1433	Search for a local minimum.
1434	Step number 5 out of a maximum of 100
1435	All quantities printed in internal units (Hartrees-Bohrs-Radians)
1436	Mixed Optimization -- En-DIIS/RFO-DIIS
1437	Swapping is turned off.
1438	Update second derivatives using D2CorX and points 1 2 3 4 5
1439	DE= -6.89D-08 DEPred=-5.55D-08 R= 1.24D+00
1440	Trust test= 1.24D+00 RLast= 7.92D-04 DXMaxT set to 1.50D-01
1441	ITU= 0 0 -1 1 0
1442	Eigenvalues --- 0.00228 0.00230 0.00822 0.00886 0.01568
1443	Eigenvalues --- 0.05163 0.05501 0.06055 0.06384 0.08993
1444	Eigenvalues --- 0.12426 0.15517 0.16000 0.16009 0.16168
1445	Eigenvalues --- 0.16835 0.24374 0.26373 0.32770 0.34475
1446	Eigenvalues --- 0.34795 0.37326 0.44882 0.45646
1447	En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1
1448	RFO step: Lambda=-3.46839372D-08.
1449	DIIS inversion failure, remove point 5.
1450	DIIS inversion failure, remove point 4.
1451	DIIS inversion failure, remove point 3.
1452	RFO-DIIS uses 2 points instead of 5
1453	DidBck=F Rises=F RFO-DIIS coefs: 1.86756 -0.86756 0.00000 0.00000 0.00000
1454	Iteration 1 RMS(Cart)= 0.00033065 RMS(Int)= 0.00000001
1455	Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000
1456	ClnCor: largest displacement from symmetrization is 3.65D-05 for atom 2.
1457	Variable Old X -DE/DX Delta X Delta X Delta X New X
1458	(Linear) (Quad) (Total)
1459	R1 2.57141 -0.00001 0.00006 -0.00014 -0.00008 2.57133
1460	R2 2.53372 0.00001 0.00011 -0.00007 0.00004 2.53376
1461	R3 3.94410 0.00002 0.00034 0.00105 0.00140 3.94549
1462	R4 1.91087 0.00002 0.00017 -0.00011 0.00005 1.91092
1463	R5 1.91087 0.00002 0.00017 -0.00011 0.00005 1.91092
1464	R6 2.76998 0.00000 0.00001 0.00005 0.00006 2.77004
1465	R7 2.06850 0.00002 0.00018 -0.00012 0.00005 2.06855
1466	R8 2.05849 0.00002 0.00017 -0.00012 0.00005 2.05854
1467	R9 2.05849 0.00002 0.00017 -0.00012 0.00005 2.05854
1468	A1 1.62706 -0.00000 -0.00002 0.00002 -0.00000 1.62705
1469	A2 1.98586 0.00000 -0.00001 0.00002 0.00000 1.98587
1470	A3 1.98586 0.00000 -0.00001 0.00002 0.00000 1.98587
1471	A4 1.73203 -0.00000 -0.00002 0.00005 0.00003 1.73206
1472	A5 1.87370 -0.00000 -0.00000 0.00000 0.00001 1.87371
1473	A6 1.94282 0.00000 0.00002 -0.00005 -0.00002 1.94280
1474	A7 1.94282 0.00000 0.00002 -0.00005 -0.00002 1.94280
1475	A8 2.00033 0.00000 0.00001 -0.00003 -0.00002 2.00030
1476	A9 1.90422 -0.00000 -0.00004 0.00001 -0.00003 1.90420
1477	A10 1.90422 -0.00000 -0.00004 0.00001 -0.00003 1.90420
1478	A11 1.88880 -0.00000 0.00002 0.00000 0.00002 1.88883
1479	A12 1.88880 -0.00000 0.00002 0.00000 0.00002 1.88883
1480	A13 1.87344 0.00000 0.00004 0.00000 0.00003 1.87347
1481	A14 2.93020 0.00000 0.00038 -0.00050 -0.00010 2.93009
1482	A15 3.03099 0.00000 0.00016 -0.00019 -0.00006 3.03093
1483	D1 1.11432 -0.00000 -0.00008 0.00010 0.00002 1.11434
1484	D2 -1.11432 0.00000 0.00008 -0.00010 -0.00002 -1.11434
1485	D3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159
1486	D4 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159
1487	D5 -1.02089 -0.00000 -0.00000 -0.00001 -0.00000 -1.02089
1488	D6 1.02089 0.00000 0.00000 0.00001 0.00000 1.02089
1489	D7 -1.04487 0.00000 -0.00002 0.00003 0.00001 -1.04486
1490	D8 1.07583 0.00000 -0.00002 0.00002 0.00001 1.07584
1491	D9 3.11761 0.00000 -0.00001 0.00004 0.00002 3.11763
1492	D10 1.04487 -0.00000 0.00002 -0.00003 -0.00001 1.04486
1493	D11 -3.11761 -0.00000 0.00001 -0.00004 -0.00002 -3.11763
1494	D12 -1.07583 -0.00000 0.00002 -0.00002 -0.00001 -1.07584
1495	Item Value Threshold Converged?
1496	Maximum Force 0.000021 0.000002 NO
1497	RMS Force 0.000008 0.000001 NO
1498	Maximum Displacement 0.000871 0.000006 NO
1499	RMS Displacement 0.000329 0.000004 NO
1500	Predicted change in Energy=-1.731184D-08
1501	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1502
1503	Input orientation:
1504	---------------------------------------------------------------------
1505	Center Atomic Atomic Coordinates (Angstroms)
1506	Number Number Type X Y Z
1507	---------------------------------------------------------------------
1508	1 16 0 0.000455 -0.000000 -0.000516
1509	2 1 0 0.002025 -0.000000 1.360171
1510	3 1 0 1.339054 -0.000000 -0.077452
1511	4 7 0 -0.470950 -0.000000 3.393757
1512	5 1 0 -0.136006 0.814735 3.890322
1513	6 1 0 -0.136006 -0.814735 3.890322
1514	7 6 0 -1.933478 -0.000000 3.295251
1515	8 1 0 -2.455156 -0.000000 4.257574
1516	9 1 0 -2.253015 0.877598 2.734567
1517	10 1 0 -2.253015 -0.877598 2.734567
1518	---------------------------------------------------------------------
1519	Distance matrix (angstroms):
1520	1 2 3 4 5
1521	1 S 0.000000
1522	2 H 1.360688 0.000000
1523	3 H 1.340808 1.963264 0.000000
1524	4 N 3.426852 2.087865 3.914768 0.000000
1525	5 H 3.977566 2.661674 4.310780 1.011216 0.000000
1526	6 H 3.977566 2.661674 4.310780 1.011216 1.629470
1527	7 C 3.821280 2.736916 4.699425 1.465842 2.061264
1528	8 H 4.915420 3.799037 5.760944 2.164082 2.485382
1529	9 H 3.650888 2.782868 4.645492 2.092956 2.412768
1530	10 H 3.650888 2.782868 4.645492 2.092956 2.946436
1531	6 7 8 9 10
1532	6 H 0.000000
1533	7 C 2.061264 0.000000
1534	8 H 2.485382 1.094629 0.000000
1535	9 H 2.946436 1.089334 1.769347 0.000000
1536	10 H 2.412768 1.089334 1.769347 1.755195 0.000000
1537	Stoichiometry CH7NS
1538	Framework group CS[SG(CH3NS),X(H4)]
1539	Deg. of freedom 15
1540	Full point group CS NOp 2
1541	Largest Abelian subgroup CS NOp 2
1542	Largest concise Abelian subgroup CS NOp 2
1543	Standard orientation:
1544	---------------------------------------------------------------------
1545	Center Atomic Atomic Coordinates (Angstroms)
1546	Number Number Type X Y Z
1547	---------------------------------------------------------------------
1548	1 16 0 -1.147012 1.419748 0.000000
1549	2 1 0 0.000000 0.687740 -0.000000
1550	3 1 0 -0.490392 2.588772 -0.000000
1551	4 7 0 1.458071 -0.806651 -0.000000
1552	5 1 0 2.056864 -0.792133 0.814735
1553	6 1 0 2.056864 -0.792133 -0.814735
1554	7 6 0 0.586878 -1.985513 0.000000
1555	8 1 0 1.116331 -2.943580 0.000000
1556	9 1 0 -0.057622 -1.952497 0.877598
1557	10 1 0 -0.057622 -1.952497 -0.877598
1558	---------------------------------------------------------------------
1559	Rotational constants (GHZ): 21.2532460 2.3719647 2.1872046
1560	Basis read from rwf: (5D, 7F)
1561	There are 325 symmetry adapted cartesian basis functions of A' symmetry.
1562	There are 195 symmetry adapted cartesian basis functions of A" symmetry.
1563	There are 266 symmetry adapted basis functions of A' symmetry.
1564	There are 170 symmetry adapted basis functions of A" symmetry.
1565	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
1566	18 alpha electrons 18 beta electrons
1567	nuclear repulsion energy 102.0513703500 Hartrees.
1568	NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F
1569	Integral buffers will be 131072 words long.
1570	Raffenetti 2 integral format.
1571	Two-electron integral symmetry is turned on.
1572	Nuclear repulsion after empirical dispersion term = 102.0472134837 Hartrees.
1573	One-electron integrals computed using PRISM.
1574	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170
1575	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169
1576	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
1577	B after Tr= 0.000000 -0.000000 -0.000000
1578	Rot= 1.000000 0.000000 -0.000000 0.000144 Ang= 0.02 deg.
1579	Initial guess orbital symmetries:
1580	Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
1581	(A") (A') (A') (A') (A") (A') (A') (A")
1582	Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
1583	(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
1584	(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
1585	(A') (A") (A') (A') (A') (A') (A") (A") (A") (A')
1586	(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
1587	(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
1588	(A') (A") (A') (A') (A') (A') (A") (A') (A') (A")
1589	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A')
1590	(A") (A') (A') (A') (A') (A") (A') (A') (A") (A")
1591	(A') (A') (A') (A") (A") (A") (A') (A") (A') (A')
1592	(A") (A') (A') (A") (A') (A') (A") (A') (A') (A")
1593	(A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
1594	(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
1595	(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
1596	(A") (A') (A") (A") (A") (A') (A') (A') (A") (A")
1597	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
1598	(A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
1599	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A")
1600	(A') (A') (A') (A") (A") (A') (A') (A') (A") (A')
1601	(A') (A") (A') (A") (A') (A") (A') (A") (A') (A")
1602	(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
1603	(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
1604	(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
1605	(A") (A') (A") (A") (A') (A') (A") (A') (A') (A')
1606	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A")
1607	(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
1608	(A') (A") (A") (A") (A') (A') (A") (A') (A') (A")
1609	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
1610	(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
1611	(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
1612	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
1613	(A") (A") (A') (A') (A") (A') (A") (A') (A") (A')
1614	(A") (A') (A') (A") (A') (A") (A') (A") (A") (A')
1615	(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
1616	(A") (A') (A') (A') (A") (A") (A') (A") (A") (A')
1617	(A') (A") (A') (A') (A") (A') (A') (A") (A") (A")
1618	(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
1619	(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
1620	(A") (A") (A') (A") (A') (A") (A') (A') (A') (A')
1621	(A") (A") (A') (A') (A') (A") (A') (A') (A") (A')
1622	(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
1623	(A') (A') (A') (A') (A') (A')
1624	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
1625	Requested convergence on MAX density matrix=1.00D-06.
1626	Requested convergence on energy=1.00D-06.
1627	No special actions if energy rises.
1628	SCF Done: E(RB3LYP) = -495.361858113 A.U. after 4 cycles
1629	NFock= 4 Conv=0.55D-08 -V/T= 2.0024
1630	Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
1631	*** Axes restored to original set ***
1632	-------------------------------------------------------------------
1633	Center Atomic Forces (Hartrees/Bohr)
1634	Number Number X Y Z
1635	-------------------------------------------------------------------
1636	1 16 0.000001398 0.000000000 0.000005019
1637	2 1 0.000002477 -0.000000000 -0.000015853
1638	3 1 -0.000002297 0.000000000 0.000001029
1639	4 7 -0.000018880 -0.000000000 0.000003459
1640	5 1 0.000000531 -0.000004306 0.000002033
1641	6 1 0.000000531 0.000004306 0.000002033
1642	7 6 0.000022688 0.000000000 0.000000026
1643	8 1 -0.000003824 -0.000000000 -0.000002646
1644	9 1 -0.000001313 -0.000002324 0.000002451
1645	10 1 -0.000001313 0.000002324 0.000002451
1646	-------------------------------------------------------------------
1647	Cartesian Forces: Max 0.000022688 RMS 0.000006501
1648
1649	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1650	Berny optimization.
1651	Using GEDIIS/GDIIS optimizer.
1652	FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
1653	Internal Forces: Max 0.000016326 RMS 0.000003839
1654	Search for a local minimum.
1655	Step number 6 out of a maximum of 100
1656	All quantities printed in internal units (Hartrees-Bohrs-Radians)
1657	Mixed Optimization -- En-DIIS/RFO-DIIS
1658	Swapping is turned off.
1659	Update second derivatives using D2CorX and points 1 2 3 4 5
1660	6
1661	DE= -2.32D-08 DEPred=-1.73D-08 R= 1.34D+00
1662	Trust test= 1.34D+00 RLast= 1.41D-03 DXMaxT set to 1.50D-01
1663	ITU= 0 0 0 -1 1 0
1664	Eigenvalues --- 0.00228 0.00230 0.00772 0.00822 0.00997
1665	Eigenvalues --- 0.05169 0.05502 0.06068 0.06383 0.08991
1666	Eigenvalues --- 0.12426 0.15697 0.16000 0.16061 0.16247
1667	Eigenvalues --- 0.16872 0.24244 0.26420 0.32143 0.34463
1668	Eigenvalues --- 0.34795 0.38984 0.45646 0.48796
1669	En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1
1670	RFO step: Lambda=-2.84806584D-09.
1671	DIIS inversion failure, remove point 6.
1672	DIIS inversion failure, remove point 5.
1673	DIIS inversion failure, remove point 4.
1674	DIIS inversion failure, remove point 3.
1675	RFO-DIIS uses 2 points instead of 6
1676	DidBck=F Rises=F RFO-DIIS coefs: 1.80449 -0.80449 0.00000 0.00000 0.00000
1677	RFO-DIIS coefs: 0.00000
1678	Iteration 1 RMS(Cart)= 0.00025991 RMS(Int)= 0.00000001
1679	Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
1680	ClnCor: largest displacement from symmetrization is 1.21D-05 for atom 2.
1681	Variable Old X -DE/DX Delta X Delta X Delta X New X
1682	(Linear) (Quad) (Total)
1683	R1 2.57133 -0.00001 -0.00006 -0.00002 -0.00009 2.57124
1684	R2 2.53376 -0.00000 0.00003 -0.00003 -0.00000 2.53376
1685	R3 3.94549 0.00001 0.00112 0.00001 0.00113 3.94663
1686	R4 1.91092 -0.00000 0.00004 -0.00004 0.00000 1.91092
1687	R5 1.91092 -0.00000 0.00004 -0.00004 0.00000 1.91092
1688	R6 2.77004 -0.00002 0.00005 -0.00006 -0.00001 2.77003
1689	R7 2.06855 -0.00000 0.00004 -0.00003 0.00001 2.06856
1690	R8 2.05854 -0.00000 0.00004 -0.00004 0.00000 2.05854
1691	R9 2.05854 -0.00000 0.00004 -0.00004 0.00000 2.05854
1692	A1 1.62705 -0.00000 -0.00000 -0.00001 -0.00001 1.62704
1693	A2 1.98587 0.00000 0.00000 0.00002 0.00002 1.98589
1694	A3 1.98587 0.00000 0.00000 0.00002 0.00002 1.98589
1695	A4 1.73206 -0.00000 0.00003 -0.00001 0.00002 1.73208
1696	A5 1.87371 -0.00000 0.00000 -0.00004 -0.00003 1.87368
1697	A6 1.94280 0.00000 -0.00002 0.00001 -0.00001 1.94279
1698	A7 1.94280 0.00000 -0.00002 0.00001 -0.00001 1.94279
1699	A8 2.00030 0.00001 -0.00002 0.00004 0.00002 2.00032
1700	A9 1.90420 0.00000 -0.00002 0.00002 0.00000 1.90420
1701	A10 1.90420 0.00000 -0.00002 0.00002 0.00000 1.90420
1702	A11 1.88883 -0.00000 0.00002 -0.00003 -0.00001 1.88881
1703	A12 1.88883 -0.00000 0.00002 -0.00003 -0.00001 1.88881
1704	A13 1.87347 -0.00000 0.00002 -0.00002 0.00000 1.87347
1705	A14 2.93009 -0.00000 -0.00008 -0.00002 -0.00010 2.92999
1706	A15 3.03093 -0.00000 -0.00005 0.00000 -0.00006 3.03088
1707	D1 1.11434 -0.00000 0.00001 -0.00001 0.00001 1.11435
1708	D2 -1.11434 0.00000 -0.00001 0.00001 -0.00001 -1.11435
1709	D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159
1710	D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159
1711	D5 -1.02089 -0.00000 -0.00000 -0.00000 -0.00000 -1.02090
1712	D6 1.02089 0.00000 0.00000 0.00000 0.00000 1.02090
1713	D7 -1.04486 0.00000 0.00001 0.00002 0.00003 -1.04483
1714	D8 1.07584 0.00000 0.00001 0.00002 0.00003 1.07587
1715	D9 3.11763 0.00000 0.00001 0.00002 0.00003 3.11766
1716	D10 1.04486 -0.00000 -0.00001 -0.00002 -0.00003 1.04483
1717	D11 -3.11763 -0.00000 -0.00001 -0.00002 -0.00003 -3.11766
1718	D12 -1.07584 -0.00000 -0.00001 -0.00002 -0.00003 -1.07587
1719	Item Value Threshold Converged?
1720	Maximum Force 0.000016 0.000002 NO
1721	RMS Force 0.000004 0.000001 NO
1722	Maximum Displacement 0.000699 0.000006 NO
1723	RMS Displacement 0.000259 0.000004 NO
1724	Predicted change in Energy=-6.196966D-09
1725	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1726
1727	Input orientation:
1728	---------------------------------------------------------------------
1729	Center Atomic Atomic Coordinates (Angstroms)
1730	Number Number Type X Y Z
1731	---------------------------------------------------------------------
1732	1 16 0 0.000602 -0.000000 -0.000841
1733	2 1 0 0.002229 -0.000000 1.359801
1734	3 1 0 1.339198 -0.000000 -0.077815
1735	4 7 0 -0.471015 -0.000000 3.393941
1736	5 1 0 -0.136105 0.814727 3.890545
1737	6 1 0 -0.136105 -0.814727 3.890545
1738	7 6 0 -1.933532 -0.000000 3.295369
1739	8 1 0 -2.455272 -0.000000 4.257662
1740	9 1 0 -2.253046 0.877599 2.734673
1741	10 1 0 -2.253046 -0.877599 2.734673
1742	---------------------------------------------------------------------
1743	Distance matrix (angstroms):
1744	1 2 3 4 5
1745	1 S 0.000000
1746	2 H 1.360643 0.000000
1747	3 H 1.340808 1.963219 0.000000
1748	4 N 3.427384 2.088464 3.915349 0.000000
1749	5 H 3.978109 2.662252 4.311402 1.011218 0.000000
1750	6 H 3.978109 2.662252 4.311402 1.011218 1.629455
1751	7 C 3.821763 2.737443 4.699908 1.465835 2.061252
1752	8 H 4.915909 3.799593 5.761455 2.164091 2.485376
1753	9 H 3.651321 2.783293 4.645911 2.092952 2.412765
1754	10 H 3.651321 2.783293 4.645911 2.092952 2.946430
1755	6 7 8 9 10
1756	6 H 0.000000
1757	7 C 2.061252 0.000000
1758	8 H 2.485376 1.094632 0.000000
1759	9 H 2.946430 1.089334 1.769342 0.000000
1760	10 H 2.412765 1.089334 1.769342 1.755198 0.000000
1761	Stoichiometry CH7NS
1762	Framework group CS[SG(CH3NS),X(H4)]
1763	Deg. of freedom 15
1764	Full point group CS NOp 2
1765	Largest Abelian subgroup CS NOp 2
1766	Largest concise Abelian subgroup CS NOp 2
1767	Standard orientation:
1768	---------------------------------------------------------------------
1769	Center Atomic Atomic Coordinates (Angstroms)
1770	Number Number Type X Y Z
1771	---------------------------------------------------------------------
1772	1 16 0 -1.146844 1.420214 0.000000
1773	2 1 0 0.000000 0.688027 0.000000
1774	3 1 0 -0.490002 2.589113 0.000000
1775	4 7 0 1.458066 -0.807208 -0.000000
1776	5 1 0 2.056877 -0.792871 0.814727
1777	6 1 0 2.056877 -0.792871 -0.814727
1778	7 6 0 0.586565 -1.985834 -0.000000
1779	8 1 0 1.115749 -2.944054 -0.000000
1780	9 1 0 -0.057926 -1.952651 0.877599
1781	10 1 0 -0.057926 -1.952651 -0.877599
1782	---------------------------------------------------------------------
1783	Rotational constants (GHZ): 21.2530528 2.3712984 2.1866356
1784	Basis read from rwf: (5D, 7F)
1785	There are 325 symmetry adapted cartesian basis functions of A' symmetry.
1786	There are 195 symmetry adapted cartesian basis functions of A" symmetry.
1787	There are 266 symmetry adapted basis functions of A' symmetry.
1788	There are 170 symmetry adapted basis functions of A" symmetry.
1789	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
1790	18 alpha electrons 18 beta electrons
1791	nuclear repulsion energy 102.0448053977 Hartrees.
1792	NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F
1793	Integral buffers will be 131072 words long.
1794	Raffenetti 2 integral format.
1795	Two-electron integral symmetry is turned on.
1796	Nuclear repulsion after empirical dispersion term = 102.0406497957 Hartrees.
1797	One-electron integrals computed using PRISM.
1798	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170
1799	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169
1800	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
1801	B after Tr= -0.000000 0.000000 0.000000
1802	Rot= 1.000000 0.000000 -0.000000 0.000115 Ang= 0.01 deg.
1803	Initial guess orbital symmetries:
1804	Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
1805	(A") (A') (A') (A') (A") (A') (A') (A")
1806	Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
1807	(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
1808	(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
1809	(A') (A") (A') (A') (A') (A') (A") (A") (A") (A')
1810	(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
1811	(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
1812	(A') (A") (A') (A') (A') (A') (A") (A') (A') (A")
1813	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A')
1814	(A") (A') (A') (A') (A') (A") (A') (A') (A") (A")
1815	(A') (A') (A') (A") (A") (A") (A') (A") (A') (A')
1816	(A") (A') (A') (A") (A') (A') (A") (A') (A') (A")
1817	(A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
1818	(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
1819	(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
1820	(A") (A') (A") (A") (A") (A') (A') (A') (A") (A")
1821	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
1822	(A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
1823	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A")
1824	(A') (A') (A') (A") (A") (A') (A') (A') (A") (A')
1825	(A') (A") (A') (A") (A') (A") (A') (A") (A') (A")
1826	(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
1827	(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
1828	(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
1829	(A") (A') (A") (A") (A') (A') (A") (A') (A') (A')
1830	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A")
1831	(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
1832	(A') (A") (A") (A") (A') (A') (A") (A') (A') (A")
1833	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
1834	(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
1835	(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
1836	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
1837	(A") (A") (A') (A') (A") (A') (A") (A') (A") (A')
1838	(A") (A') (A') (A") (A') (A") (A') (A") (A") (A')
1839	(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
1840	(A") (A') (A') (A') (A") (A") (A') (A") (A") (A')
1841	(A') (A") (A') (A') (A") (A') (A') (A") (A") (A")
1842	(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
1843	(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
1844	(A") (A") (A') (A") (A') (A") (A') (A') (A') (A')
1845	(A") (A") (A') (A') (A') (A") (A') (A') (A") (A')
1846	(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
1847	(A') (A') (A') (A') (A') (A')
1848	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
1849	Requested convergence on MAX density matrix=1.00D-06.
1850	Requested convergence on energy=1.00D-06.
1851	No special actions if energy rises.
1852	SCF Done: E(RB3LYP) = -495.361858120 A.U. after 4 cycles
1853	NFock= 4 Conv=0.44D-08 -V/T= 2.0024
1854	Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
1855	*** Axes restored to original set ***
1856	-------------------------------------------------------------------
1857	Center Atomic Forces (Hartrees/Bohr)
1858	Number Number X Y Z
1859	-------------------------------------------------------------------
1860	1 16 0.000001518 -0.000000000 0.000001787
1861	2 1 -0.000000349 0.000000000 -0.000003861
1862	3 1 -0.000001924 -0.000000000 0.000000408
1863	4 7 -0.000012697 0.000000000 0.000001417
1864	5 1 -0.000000097 -0.000004693 0.000000138
1865	6 1 -0.000000097 0.000004693 0.000000138
1866	7 6 0.000019597 -0.000000000 -0.000001359
1867	8 1 -0.000002591 0.000000000 -0.000002556
1868	9 1 -0.000001681 -0.000002612 0.000001944
1869	10 1 -0.000001681 0.000002612 0.000001944
1870	-------------------------------------------------------------------
1871	Cartesian Forces: Max 0.000019597 RMS 0.000004682
1872
1873	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1874	Berny optimization.
1875	Using GEDIIS/GDIIS optimizer.
1876	FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
1877	Internal Forces: Max 0.000013594 RMS 0.000002966
1878	Search for a local minimum.
1879	Step number 7 out of a maximum of 100
1880	All quantities printed in internal units (Hartrees-Bohrs-Radians)
1881	Mixed Optimization -- En-DIIS/RFO-DIIS
1882	Swapping is turned off.
1883	Update second derivatives using D2CorX and points 1 2 3 4 5
1884	6 7
1885	DE= -7.21D-09 DEPred=-6.20D-09 R= 1.16D+00
1886	Trust test= 1.16D+00 RLast= 1.15D-03 DXMaxT set to 1.50D-01
1887	ITU= 0 0 0 0 -1 1 0
1888	Eigenvalues --- 0.00228 0.00230 0.00705 0.00822 0.00989
1889	Eigenvalues --- 0.05162 0.05502 0.06052 0.06383 0.09020
1890	Eigenvalues --- 0.12426 0.15744 0.16000 0.16005 0.16340
1891	Eigenvalues --- 0.16952 0.24157 0.26350 0.32369 0.34470
1892	Eigenvalues --- 0.34795 0.38225 0.45646 0.46146
1893	En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1
1894	RFO step: Lambda=-9.19561111D-10.
1895	DIIS inversion failure, remove point 7.
1896	DIIS inversion failure, remove point 6.
1897	DIIS inversion failure, remove point 5.
1898	DIIS inversion failure, remove point 4.
1899	DIIS inversion failure, remove point 3.
1900	RFO-DIIS uses 2 points instead of 7
1901	DidBck=F Rises=F RFO-DIIS coefs: 1.21309 -0.21309 0.00000 0.00000 0.00000
1902	RFO-DIIS coefs: 0.00000 0.00000
1903	Iteration 1 RMS(Cart)= 0.00005745 RMS(Int)= 0.00000000
1904	Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
1905	ClnCor: largest displacement from symmetrization is 5.49D-06 for atom 2.
1906	Variable Old X -DE/DX Delta X Delta X Delta X New X
1907	(Linear) (Quad) (Total)
1908	R1 2.57124 -0.00000 -0.00002 -0.00000 -0.00002 2.57122
1909	R2 2.53376 -0.00000 -0.00000 -0.00000 -0.00001 2.53375
1910	R3 3.94663 0.00000 0.00024 -0.00001 0.00024 3.94686
1911	R4 1.91092 -0.00000 0.00000 -0.00001 -0.00001 1.91092
1912	R5 1.91092 -0.00000 0.00000 -0.00001 -0.00001 1.91092
1913	R6 2.77003 -0.00001 -0.00000 -0.00003 -0.00004 2.76999
1914	R7 2.06856 -0.00000 0.00000 -0.00000 0.00000 2.06856
1915	R8 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854
1916	R9 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854
1917	A1 1.62704 -0.00000 -0.00000 -0.00000 -0.00000 1.62704
1918	A2 1.98589 0.00000 0.00000 0.00001 0.00001 1.98590
1919	A3 1.98589 0.00000 0.00000 0.00001 0.00001 1.98590
1920	A4 1.73208 -0.00000 0.00000 -0.00002 -0.00002 1.73207
1921	A5 1.87368 -0.00000 -0.00001 -0.00002 -0.00002 1.87365
1922	A6 1.94279 0.00000 -0.00000 0.00001 0.00001 1.94279
1923	A7 1.94279 0.00000 -0.00000 0.00001 0.00001 1.94279
1924	A8 2.00032 0.00000 0.00000 0.00002 0.00002 2.00034
1925	A9 1.90420 0.00000 0.00000 0.00001 0.00001 1.90421
1926	A10 1.90420 0.00000 0.00000 0.00001 0.00001 1.90421
1927	A11 1.88881 -0.00000 -0.00000 -0.00002 -0.00002 1.88879
1928	A12 1.88881 -0.00000 -0.00000 -0.00002 -0.00002 1.88879
1929	A13 1.87347 -0.00000 0.00000 -0.00001 -0.00001 1.87346
1930	A14 2.92999 -0.00000 -0.00002 -0.00003 -0.00005 2.92995
1931	A15 3.03088 -0.00000 -0.00001 -0.00001 -0.00002 3.03085
1932	D1 1.11435 -0.00000 0.00000 0.00000 0.00000 1.11435
1933	D2 -1.11435 0.00000 -0.00000 -0.00000 -0.00000 -1.11435
1934	D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159
1935	D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159
1936	D5 -1.02090 0.00000 -0.00000 -0.00000 -0.00000 -1.02090
1937	D6 1.02090 -0.00000 0.00000 0.00000 0.00000 1.02090
1938	D7 -1.04483 0.00000 0.00001 0.00000 0.00001 -1.04482
1939	D8 1.07587 0.00000 0.00001 0.00000 0.00001 1.07588
1940	D9 3.11766 0.00000 0.00001 0.00001 0.00001 3.11767
1941	D10 1.04483 -0.00000 -0.00001 -0.00000 -0.00001 1.04482
1942	D11 -3.11766 -0.00000 -0.00001 -0.00001 -0.00001 -3.11767
1943	D12 -1.07587 -0.00000 -0.00001 -0.00000 -0.00001 -1.07588
1944	Item Value Threshold Converged?
1945	Maximum Force 0.000014 0.000002 NO
1946	RMS Force 0.000003 0.000001 NO
1947	Maximum Displacement 0.000170 0.000006 NO
1948	RMS Displacement 0.000057 0.000004 NO
1949	Predicted change in Energy=-7.346579D-10
1950	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1951
1952	Input orientation:
1953	---------------------------------------------------------------------
1954	Center Atomic Atomic Coordinates (Angstroms)
1955	Number Number Type X Y Z
1956	---------------------------------------------------------------------
1957	1 16 0 0.000603 -0.000000 -0.000889
1958	2 1 0 0.002278 -0.000000 1.359740
1959	3 1 0 1.339195 -0.000000 -0.077905
1960	4 7 0 -0.471024 -0.000000 3.393995
1961	5 1 0 -0.136124 0.814718 3.890616
1962	6 1 0 -0.136124 -0.814718 3.890616
1963	7 6 0 -1.933520 -0.000000 3.295379
1964	8 1 0 -2.455311 -0.000000 4.257644
1965	9 1 0 -2.253031 0.877593 2.734677
1966	10 1 0 -2.253031 -0.877593 2.734677
1967	---------------------------------------------------------------------
1968	Distance matrix (angstroms):
1969	1 2 3 4 5
1970	1 S 0.000000
1971	2 H 1.360631 0.000000
1972	3 H 1.340805 1.963204 0.000000
1973	4 N 3.427487 2.088590 3.915480 0.000000
1974	5 H 3.978224 2.662377 4.311553 1.011215 0.000000
1975	6 H 3.978224 2.662377 4.311553 1.011215 1.629436
1976	7 C 3.821808 2.737519 4.699969 1.465817 2.061239
1977	8 H 4.915956 3.799683 5.761533 2.164090 2.485378
1978	9 H 3.651350 2.783350 4.645953 2.092945 2.412767
1979	10 H 3.651350 2.783350 4.645953 2.092945 2.946423
1980	6 7 8 9 10
1981	6 H 0.000000
1982	7 C 2.061239 0.000000
1983	8 H 2.485378 1.094633 0.000000
1984	9 H 2.946423 1.089332 1.769327 0.000000
1985	10 H 2.412767 1.089332 1.769327 1.755185 0.000000
1986	Stoichiometry CH7NS
1987	Framework group CS[SG(CH3NS),X(H4)]
1988	Deg. of freedom 15
1989	Full point group CS NOp 2
1990	Largest Abelian subgroup CS NOp 2
1991	Largest concise Abelian subgroup CS NOp 2
1992	Standard orientation:
1993	---------------------------------------------------------------------
1994	Center Atomic Atomic Coordinates (Angstroms)
1995	Number Number Type X Y Z
1996	---------------------------------------------------------------------
1997	1 16 0 -1.146842 1.420263 0.000000
1998	2 1 0 0.000000 0.688095 0.000000
1999	3 1 0 -0.490009 2.589164 0.000000
2000	4 7 0 1.458095 -0.807286 -0.000000
2001	5 1 0 2.056915 -0.792981 0.814718
2002	6 1 0 2.056915 -0.792981 -0.814718
2003	7 6 0 0.586540 -1.985850 -0.000000
2004	8 1 0 1.115650 -2.944111 -0.000000
2005	9 1 0 -0.057954 -1.952646 0.877593
2006	10 1 0 -0.057954 -1.952646 -0.877593
2007	---------------------------------------------------------------------
2008	Rotational constants (GHZ): 21.2530543 2.3712022 2.1865528
2009	Basis read from rwf: (5D, 7F)
2010	There are 325 symmetry adapted cartesian basis functions of A' symmetry.
2011	There are 195 symmetry adapted cartesian basis functions of A" symmetry.
2012	There are 266 symmetry adapted basis functions of A' symmetry.
2013	There are 170 symmetry adapted basis functions of A" symmetry.
2014	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
2015	18 alpha electrons 18 beta electrons
2016	nuclear repulsion energy 102.0440656657 Hartrees.
2017	NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F
2018	Integral buffers will be 131072 words long.
2019	Raffenetti 2 integral format.
2020	Two-electron integral symmetry is turned on.
2021	Nuclear repulsion after empirical dispersion term = 102.0399102642 Hartrees.
2022	One-electron integrals computed using PRISM.
2023	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170
2024	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169
2025	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
2026	B after Tr= 0.000000 -0.000000 0.000000
2027	Rot= 1.000000 -0.000000 0.000000 0.000011 Ang= 0.00 deg.
2028	Initial guess orbital symmetries:
2029	Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
2030	(A") (A') (A') (A') (A") (A') (A') (A")
2031	Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
2032	(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
2033	(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
2034	(A') (A") (A') (A') (A') (A') (A") (A") (A") (A')
2035	(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
2036	(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
2037	(A') (A") (A') (A') (A') (A') (A") (A') (A') (A")
2038	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A')
2039	(A") (A') (A') (A') (A') (A") (A') (A') (A") (A")
2040	(A') (A') (A') (A") (A") (A") (A') (A") (A') (A')
2041	(A") (A') (A') (A") (A') (A') (A") (A') (A') (A")
2042	(A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
2043	(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
2044	(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
2045	(A") (A') (A") (A") (A") (A') (A') (A') (A") (A")
2046	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
2047	(A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
2048	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A")
2049	(A') (A') (A') (A") (A") (A') (A') (A') (A") (A')
2050	(A') (A") (A') (A") (A') (A") (A') (A") (A') (A")
2051	(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
2052	(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
2053	(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
2054	(A") (A') (A") (A") (A') (A') (A") (A') (A') (A')
2055	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A")
2056	(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
2057	(A') (A") (A") (A") (A') (A') (A") (A') (A') (A")
2058	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
2059	(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
2060	(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
2061	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
2062	(A") (A") (A') (A') (A") (A') (A") (A') (A") (A')
2063	(A") (A') (A') (A") (A') (A") (A') (A") (A") (A')
2064	(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
2065	(A") (A') (A') (A') (A") (A") (A') (A") (A") (A')
2066	(A') (A") (A') (A') (A") (A') (A') (A") (A") (A")
2067	(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
2068	(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
2069	(A") (A") (A') (A") (A') (A") (A') (A') (A') (A')
2070	(A") (A") (A') (A') (A') (A") (A') (A') (A") (A')
2071	(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
2072	(A') (A') (A') (A') (A') (A')
2073	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
2074	Requested convergence on MAX density matrix=1.00D-06.
2075	Requested convergence on energy=1.00D-06.
2076	No special actions if energy rises.
2077	SCF Done: E(RB3LYP) = -495.361858121 A.U. after 4 cycles
2078	NFock= 4 Conv=0.17D-08 -V/T= 2.0024
2079	Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
2080	*** Axes restored to original set ***
2081	-------------------------------------------------------------------
2082	Center Atomic Forces (Hartrees/Bohr)
2083	Number Number X Y Z
2084	-------------------------------------------------------------------
2085	1 16 0.000000447 -0.000000000 0.000000385
2086	2 1 -0.000001080 0.000000000 -0.000000607
2087	3 1 -0.000000539 -0.000000000 0.000000043
2088	4 7 -0.000004360 -0.000000000 0.000000961
2089	5 1 0.000000038 -0.000001265 0.000000146
2090	6 1 0.000000038 0.000001265 0.000000146
2091	7 6 0.000008285 -0.000000000 -0.000001480
2092	8 1 -0.000001159 0.000000000 -0.000000482
2093	9 1 -0.000000835 -0.000000604 0.000000444
2094	10 1 -0.000000835 0.000000604 0.000000444
2095	-------------------------------------------------------------------
2096	Cartesian Forces: Max 0.000008285 RMS 0.000001828
2097
2098	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
2099	Berny optimization.
2100	Using GEDIIS/GDIIS optimizer.
2101	FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
2102	Internal Forces: Max 0.000005350 RMS 0.000001232
2103	Search for a local minimum.
2104	Step number 8 out of a maximum of 100
2105	All quantities printed in internal units (Hartrees-Bohrs-Radians)
2106	Mixed Optimization -- En-DIIS/RFO-DIIS
2107	Swapping is turned off.
2108	Update second derivatives using D2CorX and points 1 2 3 4 5
2109	6 7 8
2110	DE= -9.46D-10 DEPred=-7.35D-10 R= 1.29D+00
2111	Trust test= 1.29D+00 RLast= 2.54D-04 DXMaxT set to 1.50D-01
2112	ITU= 0 0 0 0 0 -1 1 0
2113	Eigenvalues --- 0.00228 0.00230 0.00719 0.00822 0.01040
2114	Eigenvalues --- 0.05208 0.05501 0.06117 0.06383 0.09118
2115	Eigenvalues --- 0.11994 0.12426 0.16000 0.16210 0.16355
2116	Eigenvalues --- 0.17060 0.24155 0.26352 0.31227 0.34424
2117	Eigenvalues --- 0.34795 0.35181 0.44098 0.45646
2118	En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1
2119	RFO step: Lambda=-2.58561023D-10.
2120	DIIS inversion failure, remove point 8.
2121	DIIS inversion failure, remove point 7.
2122	DIIS inversion failure, remove point 6.
2123	DIIS inversion failure, remove point 5.
2124	DIIS inversion failure, remove point 4.
2125	DIIS inversion failure, remove point 3.
2126	DIIS inversion failure, remove point 2.
2127	Use linear search instead of GDIIS.
2128	RFO step: Lambda= 0.00000000D+00 EMin= 2.27641787D-03
2129	Quartic linear search produced a step of 0.40904.
2130	Iteration 1 RMS(Cart)= 0.00003326 RMS(Int)= 0.00000000
2131	Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
2132	ClnCor: largest displacement from symmetrization is 1.65D-06 for atom 2.
2133	Variable Old X -DE/DX Delta X Delta X Delta X New X
2134	(Linear) (Quad) (Total)
2135	R1 2.57122 -0.00000 -0.00001 0.00000 -0.00001 2.57121
2136	R2 2.53375 -0.00000 -0.00000 -0.00000 -0.00000 2.53375
2137	R3 3.94686 -0.00000 0.00010 -0.00006 0.00004 3.94690
2138	R4 1.91092 -0.00000 -0.00000 0.00000 -0.00000 1.91092
2139	R5 1.91092 -0.00000 -0.00000 0.00000 -0.00000 1.91092
2140	R6 2.76999 -0.00001 -0.00001 -0.00001 -0.00002 2.76997
2141	R7 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856
2142	R8 2.05854 -0.00000 -0.00000 0.00000 -0.00000 2.05854
2143	R9 2.05854 -0.00000 -0.00000 0.00000 -0.00000 2.05854
2144	A1 1.62704 -0.00000 -0.00000 0.00000 -0.00000 1.62704
2145	A2 1.98590 0.00000 0.00001 0.00001 0.00001 1.98591
2146	A3 1.98590 0.00000 0.00001 0.00001 0.00001 1.98591
2147	A4 1.73207 -0.00000 -0.00001 -0.00002 -0.00003 1.73204
2148	A5 1.87365 -0.00000 -0.00001 0.00000 -0.00001 1.87365
2149	A6 1.94279 0.00000 0.00000 0.00001 0.00001 1.94280
2150	A7 1.94279 0.00000 0.00000 0.00001 0.00001 1.94280
2151	A8 2.00034 0.00000 0.00001 0.00000 0.00001 2.00036
2152	A9 1.90421 0.00000 0.00001 0.00000 0.00001 1.90422
2153	A10 1.90421 0.00000 0.00001 0.00000 0.00001 1.90422
2154	A11 1.88879 -0.00000 -0.00001 -0.00000 -0.00001 1.88878
2155	A12 1.88879 -0.00000 -0.00001 -0.00000 -0.00001 1.88878
2156	A13 1.87346 -0.00000 -0.00001 -0.00000 -0.00001 1.87345
2157	A14 2.92995 0.00000 -0.00002 -0.00001 -0.00002 2.92992
2158	A15 3.03085 0.00000 -0.00001 0.00000 -0.00001 3.03084
2159	D1 1.11435 0.00000 0.00000 0.00001 0.00001 1.11436
2160	D2 -1.11435 -0.00000 -0.00000 -0.00001 -0.00001 -1.11436
2161	D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159
2162	D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159
2163	D5 -1.02090 0.00000 -0.00000 0.00000 0.00000 -1.02090
2164	D6 1.02090 -0.00000 0.00000 -0.00000 -0.00000 1.02090
2165	D7 -1.04482 -0.00000 0.00000 -0.00000 -0.00000 -1.04482
2166	D8 1.07588 -0.00000 0.00000 -0.00000 -0.00000 1.07588
2167	D9 3.11767 -0.00000 0.00000 -0.00000 -0.00000 3.11767
2168	D10 1.04482 0.00000 -0.00000 0.00000 0.00000 1.04482
2169	D11 -3.11767 0.00000 -0.00000 0.00000 0.00000 -3.11767
2170	D12 -1.07588 0.00000 -0.00000 0.00000 0.00000 -1.07588
2171	Item Value Threshold Converged?
2172	Maximum Force 0.000005 0.000002 NO
2173	RMS Force 0.000001 0.000001 NO
2174	Maximum Displacement 0.000067 0.000006 NO
2175	RMS Displacement 0.000033 0.000004 NO
2176	Predicted change in Energy=-1.809001D-10
2177	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
2178
2179	Input orientation:
2180	---------------------------------------------------------------------
2181	Center Atomic Atomic Coordinates (Angstroms)
2182	Number Number Type X Y Z
2183	---------------------------------------------------------------------
2184	1 16 0 0.000572 -0.000000 -0.000878
2185	2 1 0 0.002284 -0.000000 1.359749
2186	3 1 0 1.339160 -0.000000 -0.077930
2187	4 7 0 -0.471018 -0.000000 3.394023
2188	5 1 0 -0.136124 0.814715 3.890651
2189	6 1 0 -0.136124 -0.814715 3.890651
2190	7 6 0 -1.933499 -0.000000 3.295365
2191	8 1 0 -2.455332 -0.000000 4.257609
2192	9 1 0 -2.253004 0.877589 2.734655
2193	10 1 0 -2.253004 -0.877589 2.734655
2194	---------------------------------------------------------------------
2195	Distance matrix (angstroms):
2196	1 2 3 4 5
2197	1 S 0.000000
2198	2 H 1.360628 0.000000
2199	3 H 1.340804 1.963200 0.000000
2200	4 N 3.427499 2.088609 3.915507 0.000000
2201	5 H 3.978246 2.662402 4.311595 1.011214 0.000000
2202	6 H 3.978246 2.662402 4.311595 1.011214 1.629430
2203	7 C 3.821760 2.737493 4.699937 1.465804 2.061233
2204	8 H 4.915910 3.799667 5.761516 2.164089 2.485385
2205	9 H 3.651288 2.783317 4.645905 2.092941 2.412770
2206	10 H 3.651288 2.783317 4.645905 2.092941 2.946421
2207	6 7 8 9 10
2208	6 H 0.000000
2209	7 C 2.061233 0.000000
2210	8 H 2.485385 1.094634 0.000000
2211	9 H 2.946421 1.089331 1.769319 0.000000
2212	10 H 2.412770 1.089331 1.769319 1.755179 0.000000
2213	Stoichiometry CH7NS
2214	Framework group CS[SG(CH3NS),X(H4)]
2215	Deg. of freedom 15
2216	Full point group CS NOp 2
2217	Largest Abelian subgroup CS NOp 2
2218	Largest concise Abelian subgroup CS NOp 2
2219	Standard orientation:
2220	---------------------------------------------------------------------
2221	Center Atomic Atomic Coordinates (Angstroms)
2222	Number Number Type X Y Z
2223	---------------------------------------------------------------------
2224	1 16 0 -1.146869 1.420227 -0.000000
2225	2 1 0 -0.000000 0.688107 0.000000
2226	3 1 0 -0.490083 2.589153 0.000000
2227	4 7 0 1.458131 -0.807266 0.000000
2228	5 1 0 2.056953 -0.792962 0.814715
2229	6 1 0 2.056953 -0.792962 -0.814715
2230	7 6 0 0.586564 -1.985805 -0.000000
2231	8 1 0 1.115646 -2.944083 0.000000
2232	9 1 0 -0.057933 -1.952600 0.877589
2233	10 1 0 -0.057933 -1.952600 -0.877589
2234	---------------------------------------------------------------------
2235	Rotational constants (GHZ): 21.2529274 2.3712293 2.1865741
2236	Basis read from rwf: (5D, 7F)
2237	There are 325 symmetry adapted cartesian basis functions of A' symmetry.
2238	There are 195 symmetry adapted cartesian basis functions of A" symmetry.
2239	There are 266 symmetry adapted basis functions of A' symmetry.
2240	There are 170 symmetry adapted basis functions of A" symmetry.
2241	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
2242	18 alpha electrons 18 beta electrons
2243	nuclear repulsion energy 102.0444171502 Hartrees.
2244	NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F
2245	Integral buffers will be 131072 words long.
2246	Raffenetti 2 integral format.
2247	Two-electron integral symmetry is turned on.
2248	Nuclear repulsion after empirical dispersion term = 102.0402617037 Hartrees.
2249	One-electron integrals computed using PRISM.
2250	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170
2251	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169
2252	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
2253	B after Tr= 0.000000 0.000000 -0.000000
2254	Rot= 1.000000 0.000000 -0.000000 -0.000010 Ang= -0.00 deg.
2255	Initial guess orbital symmetries:
2256	Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
2257	(A") (A') (A') (A') (A") (A') (A') (A")
2258	Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
2259	(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
2260	(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
2261	(A') (A") (A') (A') (A') (A') (A") (A") (A") (A')
2262	(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
2263	(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
2264	(A') (A") (A') (A') (A') (A') (A") (A') (A') (A")
2265	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A')
2266	(A") (A') (A') (A') (A') (A") (A') (A') (A") (A")
2267	(A') (A') (A') (A") (A") (A") (A') (A") (A') (A')
2268	(A") (A') (A') (A") (A') (A') (A") (A') (A') (A")
2269	(A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
2270	(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
2271	(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
2272	(A") (A') (A") (A") (A") (A') (A') (A') (A") (A")
2273	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
2274	(A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
2275	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A")
2276	(A') (A') (A') (A") (A") (A') (A') (A') (A") (A')
2277	(A') (A") (A') (A") (A') (A") (A') (A") (A') (A")
2278	(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
2279	(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
2280	(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
2281	(A") (A') (A") (A") (A') (A') (A") (A') (A') (A')
2282	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A")
2283	(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
2284	(A') (A") (A") (A") (A') (A') (A") (A') (A') (A")
2285	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
2286	(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
2287	(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
2288	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
2289	(A") (A") (A') (A') (A") (A') (A") (A') (A") (A')
2290	(A") (A') (A') (A") (A') (A") (A') (A") (A") (A')
2291	(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
2292	(A") (A') (A') (A') (A") (A") (A') (A") (A") (A')
2293	(A') (A") (A') (A') (A") (A') (A') (A") (A") (A")
2294	(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
2295	(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
2296	(A") (A") (A') (A") (A') (A") (A') (A') (A') (A')
2297	(A") (A") (A') (A') (A') (A") (A') (A') (A") (A')
2298	(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
2299	(A') (A') (A') (A') (A') (A')
2300	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
2301	Requested convergence on MAX density matrix=1.00D-06.
2302	Requested convergence on energy=1.00D-06.
2303	No special actions if energy rises.
2304	SCF Done: E(RB3LYP) = -495.361858121 A.U. after 3 cycles
2305	NFock= 3 Conv=0.88D-08 -V/T= 2.0024
2306	Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
2307	*** Axes restored to original set ***
2308	-------------------------------------------------------------------
2309	Center Atomic Forces (Hartrees/Bohr)
2310	Number Number X Y Z
2311	-------------------------------------------------------------------
2312	1 16 -0.000000054 0.000000000 0.000000038
2313	2 1 -0.000001122 0.000000000 -0.000000001
2314	3 1 0.000000065 -0.000000000 -0.000000061
2315	4 7 0.000001417 0.000000000 0.000001163
2316	5 1 -0.000000189 -0.000000016 0.000000086
2317	6 1 -0.000000189 0.000000016 0.000000086
2318	7 6 0.000000181 0.000000000 -0.000001318
2319	8 1 -0.000000003 0.000000000 0.000000182
2320	9 1 -0.000000053 0.000000112 -0.000000088
2321	10 1 -0.000000053 -0.000000112 -0.000000088
2322	-------------------------------------------------------------------
2323	Cartesian Forces: Max 0.000001417 RMS 0.000000468
2324
2325	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
2326	Berny optimization.
2327	Using GEDIIS/GDIIS optimizer.
2328	FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
2329	Internal Forces: Max 0.000002664 RMS 0.000000543
2330	Search for a local minimum.
2331	Step number 9 out of a maximum of 100
2332	All quantities printed in internal units (Hartrees-Bohrs-Radians)
2333	Mixed Optimization -- En-DIIS/RFO-DIIS
2334	Swapping is turned off.
2335	Update second derivatives using D2CorX and points 1 2 3 4 5
2336	6 7 8 9
2337	DE= -1.90D-10 DEPred=-1.81D-10 R= 1.05D+00
2338	Trust test= 1.05D+00 RLast= 7.03D-05 DXMaxT set to 1.50D-01
2339	ITU= 0 0 0 0 0 0 -1 1 0
2340	Eigenvalues --- 0.00228 0.00230 0.00683 0.00822 0.01001
2341	Eigenvalues --- 0.05191 0.05501 0.05818 0.06383 0.06791
2342	Eigenvalues --- 0.10259 0.12425 0.16000 0.16291 0.16837
2343	Eigenvalues --- 0.17633 0.24152 0.26376 0.32407 0.34468
2344	Eigenvalues --- 0.34795 0.39252 0.44952 0.45646
2345	En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1
2346	RFO step: Lambda=-8.12229493D-11.
2347	DIIS inversion failure, remove point 9.
2348	DIIS inversion failure, remove point 8.
2349	DIIS inversion failure, remove point 7.
2350	DIIS inversion failure, remove point 6.
2351	DIIS inversion failure, remove point 5.
2352	DIIS inversion failure, remove point 4.
2353	DIIS inversion failure, remove point 3.
2354	DIIS inversion failure, remove point 2.
2355	Use linear search instead of GDIIS.
2356	RFO step: Lambda= 0.00000000D+00 EMin= 2.27653982D-03
2357	Quartic linear search produced a step of 1.32775.
2358	Iteration 1 RMS(Cart)= 0.00014132 RMS(Int)= 0.00000001
2359	Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
2360	ClnCor: largest displacement from symmetrization is 4.46D-05 for atom 2.
2361	Variable Old X -DE/DX Delta X Delta X Delta X New X
2362	(Linear) (Quad) (Total)
2363	R1 2.57121 -0.00000 -0.00001 -0.00001 -0.00002 2.57119
2364	R2 2.53375 0.00000 -0.00000 0.00000 -0.00000 2.53375
2365	R3 3.94690 -0.00000 0.00005 0.00021 0.00026 3.94716
2366	R4 1.91092 -0.00000 -0.00000 0.00000 0.00000 1.91092
2367	R5 1.91092 -0.00000 -0.00000 0.00000 0.00000 1.91092
2368	R6 2.76997 0.00000 -0.00003 0.00001 -0.00002 2.76994
2369	R7 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856
2370	R8 2.05854 0.00000 -0.00000 0.00000 0.00000 2.05854
2371	R9 2.05854 0.00000 -0.00000 0.00000 0.00000 2.05854
2372	A1 1.62704 0.00000 -0.00000 0.00001 0.00000 1.62704
2373	A2 1.98591 0.00000 0.00001 0.00001 0.00003 1.98595
2374	A3 1.98591 0.00000 0.00001 0.00001 0.00003 1.98595
2375	A4 1.73204 -0.00000 -0.00004 -0.00004 -0.00008 1.73196
2376	A5 1.87365 -0.00000 -0.00001 0.00001 -0.00001 1.87364
2377	A6 1.94280 0.00000 0.00001 0.00000 0.00001 1.94281
2378	A7 1.94280 0.00000 0.00001 0.00000 0.00001 1.94281
2379	A8 2.00036 -0.00000 0.00002 -0.00000 0.00002 2.00037
2380	A9 1.90422 0.00000 0.00001 -0.00000 0.00001 1.90424
2381	A10 1.90422 0.00000 0.00001 -0.00000 0.00001 1.90424
2382	A11 1.88878 0.00000 -0.00002 0.00000 -0.00002 1.88876
2383	A12 1.88878 0.00000 -0.00002 0.00000 -0.00002 1.88876
2384	A13 1.87345 -0.00000 -0.00001 0.00000 0.00000 1.87345
2385	A14 2.92992 0.00000 -0.00003 -0.00014 -0.00018 2.92974
2386	A15 3.03084 0.00000 -0.00001 -0.00011 -0.00008 3.03076
2387	D1 1.11436 0.00000 0.00001 0.00004 0.00006 1.11442
2388	D2 -1.11436 -0.00000 -0.00001 -0.00005 -0.00006 -1.11442
2389	D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
2390	D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159
2391	D5 -1.02090 -0.00000 0.00000 0.00000 -0.00001 -1.02090
2392	D6 1.02090 0.00000 -0.00000 -0.00000 0.00001 1.02090
2393	D7 -1.04482 -0.00000 -0.00000 -0.00001 -0.00000 -1.04482
2394	D8 1.07588 -0.00000 -0.00000 -0.00001 -0.00001 1.07587
2395	D9 3.11767 -0.00000 -0.00000 -0.00001 0.00001 3.11768
2396	D10 1.04482 0.00000 0.00000 0.00001 0.00000 1.04482
2397	D11 -3.11767 0.00000 0.00000 0.00001 -0.00001 -3.11768
2398	D12 -1.07588 0.00000 0.00000 0.00001 0.00001 -1.07587
2399	Item Value Threshold Converged?
2400	Maximum Force 0.000003 0.000002 NO
2401	RMS Force 0.000001 0.000001 YES
2402	Maximum Displacement 0.000377 0.000006 NO
2403	RMS Displacement 0.000141 0.000004 NO
2404	Predicted change in Energy=-3.999931D-10
2405	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
2406
2407	Input orientation:
2408	---------------------------------------------------------------------
2409	Center Atomic Atomic Coordinates (Angstroms)
2410	Number Number Type X Y Z
2411	---------------------------------------------------------------------
2412	1 16 0 0.000468 -0.000000 -0.000854
2413	2 1 0 0.002402 -0.000000 1.359762
2414	3 1 0 1.339042 -0.000000 -0.078129
2415	4 7 0 -0.471001 -0.000000 3.394153
2416	5 1 0 -0.136156 0.814715 3.890819
2417	6 1 0 -0.136156 -0.814715 3.890819
2418	7 6 0 -1.933457 -0.000000 3.295327
2419	8 1 0 -2.455417 -0.000000 4.257504
2420	9 1 0 -2.252913 0.877590 2.734589
2421	10 1 0 -2.252913 -0.877590 2.734589
2422	---------------------------------------------------------------------
2423	Distance matrix (angstroms):
2424	1 2 3 4 5
2425	1 S 0.000000
2426	2 H 1.360617 0.000000
2427	3 H 1.340803 1.963196 0.000000
2428	4 N 3.427587 2.088745 3.915738 0.000000
2429	5 H 3.978384 2.662556 4.311905 1.011216 0.000000
2430	6 H 3.978384 2.662556 4.311905 1.011216 1.629429
2431	7 C 3.821633 2.737511 4.699943 1.465791 2.061228
2432	8 H 4.915790 3.799709 5.761566 2.164090 2.485396
2433	9 H 3.651100 2.783300 4.645825 2.092940 2.412774
2434	10 H 3.651100 2.783300 4.645825 2.092940 2.946425
2435	6 7 8 9 10
2436	6 H 0.000000
2437	7 C 2.061228 0.000000
2438	8 H 2.485396 1.094636 0.000000
2439	9 H 2.946425 1.089331 1.769306 0.000000
2440	10 H 2.412774 1.089331 1.769306 1.755179 0.000000
2441	Stoichiometry CH7NS
2442	Framework group CS[SG(CH3NS),X(H4)]
2443	Deg. of freedom 15
2444	Full point group CS NOp 2
2445	Largest Abelian subgroup CS NOp 2
2446	Largest concise Abelian subgroup CS NOp 2
2447	Standard orientation:
2448	---------------------------------------------------------------------
2449	Center Atomic Atomic Coordinates (Angstroms)
2450	Number Number Type X Y Z
2451	---------------------------------------------------------------------
2452	1 16 0 -1.147056 1.420052 0.000000
2453	2 1 0 -0.000000 0.688244 0.000000
2454	3 1 0 -0.490587 2.589155 0.000000
2455	4 7 0 1.458329 -0.807126 0.000000
2456	5 1 0 2.057156 -0.792822 0.814715
2457	6 1 0 2.057156 -0.792822 -0.814715
2458	7 6 0 0.586756 -1.985645 -0.000000
2459	8 1 0 1.115812 -2.943939 -0.000000
2460	9 1 0 -0.057742 -1.952449 0.877590
2461	10 1 0 -0.057742 -1.952449 -0.877590
2462	---------------------------------------------------------------------
2463	Rotational constants (GHZ): 21.2519181 2.3712632 2.1865923
2464	Basis read from rwf: (5D, 7F)
2465	There are 325 symmetry adapted cartesian basis functions of A' symmetry.
2466	There are 195 symmetry adapted cartesian basis functions of A" symmetry.
2467	There are 266 symmetry adapted basis functions of A' symmetry.
2468	There are 170 symmetry adapted basis functions of A" symmetry.
2469	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
2470	18 alpha electrons 18 beta electrons
2471	nuclear repulsion energy 102.0445064686 Hartrees.
2472	NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F
2473	Integral buffers will be 131072 words long.
2474	Raffenetti 2 integral format.
2475	Two-electron integral symmetry is turned on.
2476	Nuclear repulsion after empirical dispersion term = 102.0403509885 Hartrees.
2477	One-electron integrals computed using PRISM.
2478	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170
2479	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169
2480	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
2481	B after Tr= -0.000000 0.000000 -0.000000
2482	Rot= 1.000000 -0.000000 0.000000 -0.000062 Ang= -0.01 deg.
2483	Initial guess orbital symmetries:
2484	Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
2485	(A") (A') (A') (A') (A") (A') (A') (A")
2486	Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
2487	(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
2488	(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
2489	(A') (A") (A') (A') (A') (A') (A") (A") (A") (A')
2490	(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
2491	(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
2492	(A') (A") (A') (A') (A') (A') (A") (A') (A') (A")
2493	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A')
2494	(A") (A') (A') (A') (A') (A") (A') (A') (A") (A")
2495	(A') (A') (A') (A") (A") (A") (A') (A") (A') (A')
2496	(A") (A') (A') (A") (A') (A') (A") (A') (A') (A")
2497	(A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
2498	(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
2499	(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
2500	(A") (A') (A") (A") (A") (A') (A') (A') (A") (A")
2501	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
2502	(A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
2503	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A")
2504	(A') (A') (A') (A") (A") (A') (A') (A') (A") (A')
2505	(A') (A") (A') (A") (A') (A") (A') (A") (A') (A")
2506	(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
2507	(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
2508	(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
2509	(A") (A') (A") (A") (A') (A') (A") (A') (A') (A')
2510	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A")
2511	(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
2512	(A') (A") (A") (A") (A') (A') (A") (A') (A') (A")
2513	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
2514	(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
2515	(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
2516	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
2517	(A") (A") (A') (A') (A") (A') (A") (A') (A") (A')
2518	(A") (A') (A') (A") (A') (A") (A') (A") (A") (A')
2519	(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
2520	(A") (A') (A') (A') (A") (A") (A') (A") (A") (A')
2521	(A') (A") (A') (A') (A") (A') (A') (A") (A") (A")
2522	(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
2523	(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
2524	(A") (A") (A') (A") (A') (A") (A') (A') (A') (A')
2525	(A") (A") (A') (A') (A') (A") (A') (A') (A") (A')
2526	(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
2527	(A') (A') (A') (A') (A') (A')
2528	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
2529	Requested convergence on MAX density matrix=1.00D-06.
2530	Requested convergence on energy=1.00D-06.
2531	No special actions if energy rises.
2532	SCF Done: E(RB3LYP) = -495.361858121 A.U. after 4 cycles
2533	NFock= 4 Conv=0.40D-08 -V/T= 2.0024
2534	Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
2535	*** Axes restored to original set ***
2536	-------------------------------------------------------------------
2537	Center Atomic Forces (Hartrees/Bohr)
2538	Number Number X Y Z
2539	-------------------------------------------------------------------
2540	1 16 0.000000151 0.000000000 -0.000000759
2541	2 1 -0.000002246 -0.000000000 0.000002321
2542	3 1 0.000000360 0.000000000 -0.000000139
2543	4 7 0.000009334 -0.000000000 0.000002228
2544	5 1 -0.000001428 -0.000001270 -0.000001205
2545	6 1 -0.000001428 0.000001270 -0.000001205
2546	7 6 -0.000008822 0.000000000 0.000000641
2547	8 1 0.000001685 -0.000000000 0.000001123
2548	9 1 0.000001198 0.000000161 -0.000001503
2549	10 1 0.000001198 -0.000000161 -0.000001503
2550	-------------------------------------------------------------------
2551	Cartesian Forces: Max 0.000009334 RMS 0.000002603
2552
2553	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
2554	Berny optimization.
2555	Using GEDIIS/GDIIS optimizer.
2556	FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
2557	Internal Forces: Max 0.000004834 RMS 0.000001351
2558	Search for a local minimum.
2559	Step number 10 out of a maximum of 100
2560	All quantities printed in internal units (Hartrees-Bohrs-Radians)
2561	Mixed Optimization -- En-DIIS/RFO-DIIS
2562	Swapping is turned off.
2563	Update second derivatives using D2CorX and points 1 2 3 4 5
2564	6 7 8 9 10
2565	DE= 1.32D-10 DEPred=-4.00D-10 R=-3.29D-01
2566	Trust test=-3.29D-01 RLast= 3.56D-04 DXMaxT set to 7.50D-02
2567	ITU= -1 0 0 0 0 0 0 -1 1 0
2568	Eigenvalues --- 0.00227 0.00230 0.00592 0.00822 0.00983
2569	Eigenvalues --- 0.04410 0.05173 0.05501 0.06340 0.06384
2570	Eigenvalues --- 0.10698 0.12425 0.16000 0.16301 0.16942
2571	Eigenvalues --- 0.18862 0.24234 0.26358 0.32886 0.34486
2572	Eigenvalues --- 0.34795 0.44065 0.45646 0.46011
2573	En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1
2574	RFO step: Lambda=-2.27657380D-10.
2575	DIIS inversion failure, remove point 10.
2576	DIIS inversion failure, remove point 9.
2577	DIIS inversion failure, remove point 8.
2578	DIIS inversion failure, remove point 7.
2579	DIIS inversion failure, remove point 6.
2580	DIIS inversion failure, remove point 5.
2581	DIIS inversion failure, remove point 4.
2582	DIIS inversion failure, remove point 3.
2583	RFO-DIIS uses 2 points instead of 10
2584	DidBck=T Rises=F RFO-DIIS coefs: 0.21728 0.78272 0.00000 0.00000 0.00000
2585	RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
2586	Iteration 1 RMS(Cart)= 0.00008960 RMS(Int)= 0.00000000
2587	Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
2588	ClnCor: largest displacement from symmetrization is 9.98D-07 for atom 2.
2589	Variable Old X -DE/DX Delta X Delta X Delta X New X
2590	(Linear) (Quad) (Total)
2591	R1 2.57119 0.00000 0.00002 0.00000 0.00002 2.57121
2592	R2 2.53375 0.00000 0.00000 -0.00000 0.00000 2.53375
2593	R3 3.94716 -0.00000 -0.00020 -0.00003 -0.00023 3.94692
2594	R4 1.91092 -0.00000 -0.00000 -0.00000 -0.00000 1.91092
2595	R5 1.91092 -0.00000 -0.00000 -0.00000 -0.00000 1.91092
2596	R6 2.76994 0.00000 0.00002 -0.00001 0.00001 2.76995
2597	R7 2.06856 0.00000 -0.00000 0.00000 -0.00000 2.06856
2598	R8 2.05854 0.00000 -0.00000 0.00000 0.00000 2.05854
2599	R9 2.05854 0.00000 -0.00000 0.00000 0.00000 2.05854
2600	A1 1.62704 0.00000 -0.00000 -0.00000 -0.00000 1.62704
2601	A2 1.98595 0.00000 -0.00003 0.00001 -0.00001 1.98593
2602	A3 1.98595 0.00000 -0.00003 0.00001 -0.00001 1.98593
2603	A4 1.73196 -0.00000 0.00006 -0.00004 0.00002 1.73198
2604	A5 1.87364 0.00000 0.00001 0.00000 0.00001 1.87365
2605	A6 1.94281 -0.00000 -0.00001 0.00001 -0.00000 1.94281
2606	A7 1.94281 -0.00000 -0.00001 0.00001 -0.00000 1.94281
2607	A8 2.00037 -0.00000 -0.00001 0.00001 -0.00001 2.00037
2608	A9 1.90424 -0.00000 -0.00001 0.00000 -0.00001 1.90423
2609	A10 1.90424 -0.00000 -0.00001 0.00000 -0.00001 1.90423
2610	A11 1.88876 0.00000 0.00002 -0.00000 0.00001 1.88877
2611	A12 1.88876 0.00000 0.00002 -0.00000 0.00001 1.88877
2612	A13 1.87345 0.00000 -0.00000 -0.00000 -0.00000 1.87345
2613	A14 2.92974 0.00000 0.00014 -0.00001 0.00014 2.92988
2614	A15 3.03076 0.00000 0.00007 -0.00000 0.00006 3.03082
2615	D1 1.11442 0.00000 -0.00005 0.00002 -0.00003 1.11439
2616	D2 -1.11442 -0.00000 0.00005 -0.00002 0.00003 -1.11439
2617	D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
2618	D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159
2619	D5 -1.02090 0.00000 0.00001 0.00000 0.00001 -1.02090
2620	D6 1.02090 -0.00000 -0.00001 -0.00000 -0.00001 1.02090
2621	D7 -1.04482 -0.00000 0.00000 -0.00001 -0.00000 -1.04483
2622	D8 1.07587 0.00000 0.00001 -0.00000 0.00000 1.07587
2623	D9 3.11768 -0.00000 -0.00001 -0.00001 -0.00001 3.11766
2624	D10 1.04482 0.00000 -0.00000 0.00001 0.00000 1.04483
2625	D11 -3.11768 0.00000 0.00001 0.00001 0.00001 -3.11766
2626	D12 -1.07587 -0.00000 -0.00001 0.00000 -0.00000 -1.07587
2627	Item Value Threshold Converged?
2628	Maximum Force 0.000005 0.000002 NO
2629	RMS Force 0.000001 0.000001 NO
2630	Maximum Displacement 0.000306 0.000006 NO
2631	RMS Displacement 0.000090 0.000004 NO
2632	Predicted change in Energy=-3.501274D-10
2633	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
2634
2635	Input orientation:
2636	---------------------------------------------------------------------
2637	Center Atomic Atomic Coordinates (Angstroms)
2638	Number Number Type X Y Z
2639	---------------------------------------------------------------------
2640	1 16 0 0.000504 -0.000000 -0.000841
2641	2 1 0 0.002293 -0.000000 1.359784
2642	3 1 0 1.339088 -0.000000 -0.077967
2643	4 7 0 -0.471001 -0.000000 3.394073
2644	5 1 0 -0.136127 0.814715 3.890714
2645	6 1 0 -0.136127 -0.814715 3.890714
2646	7 6 0 -1.933468 -0.000000 3.295336
2647	8 1 0 -2.455363 -0.000000 4.257548
2648	9 1 0 -2.252949 0.877588 2.734609
2649	10 1 0 -2.252949 -0.877588 2.734609
2650	---------------------------------------------------------------------
2651	Distance matrix (angstroms):
2652	1 2 3 4 5
2653	1 S 0.000000
2654	2 H 1.360626 0.000000
2655	3 H 1.340804 1.963199 0.000000
2656	4 N 3.427500 2.088621 3.915544 0.000000
2657	5 H 3.978269 2.662429 4.311664 1.011214 0.000000
2658	6 H 3.978269 2.662429 4.311664 1.011214 1.629430
2659	7 C 3.821653 2.737431 4.699872 1.465796 2.061231
2660	8 H 4.915807 3.799619 5.761471 2.164089 2.485394
2661	9 H 3.651151 2.783239 4.645802 2.092939 2.412772
2662	10 H 3.651151 2.783239 4.645802 2.092939 2.946423
2663	6 7 8 9 10
2664	6 H 0.000000
2665	7 C 2.061231 0.000000
2666	8 H 2.485394 1.094635 0.000000
2667	9 H 2.946423 1.089332 1.769315 0.000000
2668	10 H 2.412772 1.089332 1.769315 1.755176 0.000000
2669	Stoichiometry CH7NS
2670	Framework group CS[SG(CH3NS),X(H4)]
2671	Deg. of freedom 15
2672	Full point group CS NOp 2
2673	Largest Abelian subgroup CS NOp 2
2674	Largest concise Abelian subgroup CS NOp 2
2675	Standard orientation:
2676	---------------------------------------------------------------------
2677	Center Atomic Atomic Coordinates (Angstroms)
2678	Number Number Type X Y Z
2679	---------------------------------------------------------------------
2680	1 16 0 -1.146939 1.420132 -0.000000
2681	2 1 0 -0.000000 0.688125 -0.000000
2682	3 1 0 -0.490267 2.589121 -0.000000
2683	4 7 0 1.458210 -0.807189 0.000000
2684	5 1 0 2.057032 -0.792883 0.814715
2685	6 1 0 2.057032 -0.792883 -0.814715
2686	7 6 0 0.586633 -1.985710 0.000000
2687	8 1 0 1.115694 -2.944000 0.000000
2688	9 1 0 -0.057867 -1.952502 0.877588
2689	10 1 0 -0.057867 -1.952502 -0.877588
2690	---------------------------------------------------------------------
2691	Rotational constants (GHZ): 21.2524417 2.3713055 2.1866337
2692	Basis read from rwf: (5D, 7F)
2693	There are 325 symmetry adapted cartesian basis functions of A' symmetry.
2694	There are 195 symmetry adapted cartesian basis functions of A" symmetry.
2695	There are 266 symmetry adapted basis functions of A' symmetry.
2696	There are 170 symmetry adapted basis functions of A" symmetry.
2697	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
2698	18 alpha electrons 18 beta electrons
2699	nuclear repulsion energy 102.0450937762 Hartrees.
2700	NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F
2701	Integral buffers will be 131072 words long.
2702	Raffenetti 2 integral format.
2703	Two-electron integral symmetry is turned on.
2704	Nuclear repulsion after empirical dispersion term = 102.0409381877 Hartrees.
2705	One-electron integrals computed using PRISM.
2706	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170
2707	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169
2708	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
2709	B after Tr= 0.000000 -0.000000 -0.000000
2710	Rot= 1.000000 0.000000 -0.000000 0.000035 Ang= 0.00 deg.
2711	Initial guess orbital symmetries:
2712	Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
2713	(A") (A') (A') (A') (A") (A') (A') (A")
2714	Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
2715	(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
2716	(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
2717	(A') (A") (A') (A') (A') (A') (A") (A") (A") (A')
2718	(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
2719	(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
2720	(A') (A") (A') (A') (A') (A') (A") (A') (A') (A")
2721	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A')
2722	(A") (A') (A') (A') (A') (A") (A') (A') (A") (A")
2723	(A') (A') (A') (A") (A") (A") (A') (A") (A') (A')
2724	(A") (A') (A') (A") (A') (A') (A") (A') (A') (A")
2725	(A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
2726	(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
2727	(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
2728	(A") (A') (A") (A") (A") (A') (A') (A') (A") (A")
2729	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
2730	(A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
2731	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A")
2732	(A') (A') (A') (A") (A") (A') (A') (A') (A") (A')
2733	(A') (A") (A') (A") (A') (A") (A') (A") (A') (A")
2734	(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
2735	(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
2736	(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
2737	(A") (A') (A") (A") (A') (A') (A") (A') (A') (A')
2738	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A")
2739	(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
2740	(A') (A") (A") (A") (A') (A') (A") (A') (A') (A")
2741	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
2742	(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
2743	(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
2744	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
2745	(A") (A") (A') (A') (A") (A') (A") (A') (A") (A')
2746	(A") (A') (A') (A") (A') (A") (A') (A") (A") (A')
2747	(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
2748	(A") (A') (A') (A') (A") (A") (A') (A") (A") (A')
2749	(A') (A") (A') (A') (A") (A') (A') (A") (A") (A")
2750	(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
2751	(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
2752	(A") (A") (A') (A") (A') (A") (A') (A') (A') (A')
2753	(A") (A") (A') (A') (A') (A") (A') (A') (A") (A')
2754	(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
2755	(A') (A') (A') (A') (A') (A')
2756	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
2757	Requested convergence on MAX density matrix=1.00D-06.
2758	Requested convergence on energy=1.00D-06.
2759	No special actions if energy rises.
2760	SCF Done: E(RB3LYP) = -495.361858122 A.U. after 4 cycles
2761	NFock= 4 Conv=0.26D-08 -V/T= 2.0024
2762	Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
2763	*** Axes restored to original set ***
2764	-------------------------------------------------------------------
2765	Center Atomic Forces (Hartrees/Bohr)
2766	Number Number X Y Z
2767	-------------------------------------------------------------------
2768	1 16 -0.000000235 -0.000000000 -0.000000115
2769	2 1 -0.000001015 -0.000000000 0.000000266
2770	3 1 0.000000297 -0.000000000 -0.000000116
2771	4 7 0.000005214 0.000000000 0.000001014
2772	5 1 -0.000000545 0.000000211 0.000000024
2773	6 1 -0.000000545 -0.000000211 0.000000024
2774	7 6 -0.000005296 -0.000000000 -0.000000533
2775	8 1 0.000000937 0.000000000 0.000000257
2776	9 1 0.000000595 0.000000232 -0.000000410
2777	10 1 0.000000595 -0.000000232 -0.000000410
2778	-------------------------------------------------------------------
2779	Cartesian Forces: Max 0.000005296 RMS 0.000001421
2780
2781	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
2782	Berny optimization.
2783	Using GEDIIS/GDIIS optimizer.
2784	FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
2785	Internal Forces: Max 0.000003255 RMS 0.000000770
2786	Search for a local minimum.
2787	Step number 11 out of a maximum of 100
2788	All quantities printed in internal units (Hartrees-Bohrs-Radians)
2789	Mixed Optimization -- En-DIIS/RFO-DIIS
2790	Swapping is turned off.
2791	Update second derivatives using D2CorX and points 1 2 3 4 5
2792	6 7 8 9 10
2793	11
2794	DE= -3.63D-10 DEPred=-3.50D-10 R= 1.04D+00
2795	Trust test= 1.04D+00 RLast= 2.86D-04 DXMaxT set to 7.50D-02
2796	ITU= 0 -1 0 0 0 0 0 0 -1 1 0
2797	Eigenvalues --- 0.00227 0.00230 0.00661 0.00814 0.00822
2798	Eigenvalues --- 0.02344 0.05045 0.05501 0.06306 0.06384
2799	Eigenvalues --- 0.11028 0.12425 0.16000 0.16278 0.16895
2800	Eigenvalues --- 0.18837 0.24161 0.26353 0.33065 0.34469
2801	Eigenvalues --- 0.34795 0.43725 0.45646 0.52906
2802	En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2
2803	RFO step: Lambda=-8.83016611D-11.
2804	DIIS inversion failure, remove point 10.
2805	DIIS inversion failure, remove point 9.
2806	DIIS inversion failure, remove point 8.
2807	DIIS inversion failure, remove point 7.
2808	DIIS inversion failure, remove point 6.
2809	DIIS inversion failure, remove point 5.
2810	DIIS inversion failure, remove point 4.
2811	DIIS inversion failure, remove point 3.
2812	DIIS inversion failure, remove point 2.
2813	Use linear search instead of GDIIS.
2814	RFO step: Lambda= 0.00000000D+00 EMin= 2.27244151D-03
2815	Quartic linear search produced a step of 0.15397.
2816	Iteration 1 RMS(Cart)= 0.00007981 RMS(Int)= 0.00000000
2817	Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
2818	ClnCor: largest displacement from symmetrization is 3.42D-06 for atom 2.
2819	Variable Old X -DE/DX Delta X Delta X Delta X New X
2820	(Linear) (Quad) (Total)
2821	R1 2.57121 0.00000 0.00000 0.00000 0.00000 2.57121
2822	R2 2.53375 0.00000 0.00000 -0.00000 -0.00000 2.53375
2823	R3 3.94692 -0.00000 -0.00004 -0.00003 -0.00006 3.94686
2824	R4 1.91092 0.00000 -0.00000 -0.00000 -0.00000 1.91091
2825	R5 1.91092 0.00000 -0.00000 -0.00000 -0.00000 1.91091
2826	R6 2.76995 0.00000 0.00000 -0.00001 -0.00001 2.76995
2827	R7 2.06856 -0.00000 -0.00000 0.00000 -0.00000 2.06856
2828	R8 2.05854 0.00000 0.00000 -0.00000 -0.00000 2.05854
2829	R9 2.05854 0.00000 0.00000 -0.00000 -0.00000 2.05854
2830	A1 1.62704 0.00000 -0.00000 0.00000 0.00000 1.62704
2831	A2 1.98593 0.00000 -0.00000 0.00003 0.00003 1.98596
2832	A3 1.98593 0.00000 -0.00000 0.00003 0.00003 1.98596
2833	A4 1.73198 -0.00000 0.00000 -0.00008 -0.00008 1.73190
2834	A5 1.87365 0.00000 0.00000 0.00001 0.00001 1.87365
2835	A6 1.94281 0.00000 -0.00000 0.00001 0.00001 1.94282
2836	A7 1.94281 0.00000 -0.00000 0.00001 0.00001 1.94282
2837	A8 2.00037 -0.00000 -0.00000 0.00000 0.00000 2.00037
2838	A9 1.90423 -0.00000 -0.00000 0.00000 0.00000 1.90423
2839	A10 1.90423 -0.00000 -0.00000 0.00000 0.00000 1.90423
2840	A11 1.88877 0.00000 0.00000 -0.00000 -0.00000 1.88877
2841	A12 1.88877 0.00000 0.00000 -0.00000 -0.00000 1.88877
2842	A13 1.87345 0.00000 -0.00000 -0.00000 -0.00000 1.87344
2843	A14 2.92988 0.00000 0.00002 -0.00005 -0.00003 2.92984
2844	A15 3.03082 0.00000 0.00001 -0.00002 -0.00001 3.03081
2845	D1 1.11439 0.00000 -0.00000 0.00004 0.00004 1.11443
2846	D2 -1.11439 -0.00000 0.00000 -0.00004 -0.00004 -1.11443
2847	D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159
2848	D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
2849	D5 -1.02090 0.00000 0.00000 -0.00000 0.00000 -1.02090
2850	D6 1.02090 -0.00000 -0.00000 0.00000 -0.00000 1.02090
2851	D7 -1.04483 -0.00000 -0.00000 -0.00001 -0.00001 -1.04484
2852	D8 1.07587 -0.00000 0.00000 -0.00001 -0.00001 1.07586
2853	D9 3.11766 -0.00000 -0.00000 -0.00001 -0.00001 3.11765
2854	D10 1.04483 0.00000 0.00000 0.00001 0.00001 1.04484
2855	D11 -3.11766 0.00000 0.00000 0.00001 0.00001 -3.11765
2856	D12 -1.07587 0.00000 -0.00000 0.00001 0.00001 -1.07586
2857	Item Value Threshold Converged?
2858	Maximum Force 0.000003 0.000002 NO
2859	RMS Force 0.000001 0.000001 YES
2860	Maximum Displacement 0.000177 0.000006 NO
2861	RMS Displacement 0.000080 0.000004 NO
2862	Predicted change in Energy=-1.233525D-10
2863	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
2864
2865	Input orientation:
2866	---------------------------------------------------------------------
2867	Center Atomic Atomic Coordinates (Angstroms)
2868	Number Number Type X Y Z
2869	---------------------------------------------------------------------
2870	1 16 0 0.000415 -0.000000 -0.000778
2871	2 1 0 0.002277 -0.000000 1.359849
2872	3 1 0 1.338994 -0.000000 -0.077979
2873	4 7 0 -0.470972 -0.000000 3.394115
2874	5 1 0 -0.136121 0.814716 3.890767
2875	6 1 0 -0.136121 -0.814716 3.890767
2876	7 6 0 -1.933429 -0.000000 3.295288
2877	8 1 0 -2.455386 -0.000000 4.257466
2878	9 1 0 -2.252878 0.877587 2.734541
2879	10 1 0 -2.252878 -0.877587 2.734541
2880	---------------------------------------------------------------------
2881	Distance matrix (angstroms):
2882	1 2 3 4 5
2883	1 S 0.000000
2884	2 H 1.360627 0.000000
2885	3 H 1.340803 1.963202 0.000000
2886	4 N 3.427463 2.088589 3.915535 0.000000
2887	5 H 3.978257 2.662417 4.311691 1.011212 0.000000
2888	6 H 3.978257 2.662417 4.311691 1.011212 1.629432
2889	7 C 3.821492 2.737313 4.699753 1.465793 2.061232
2890	8 H 4.915648 3.799512 5.761371 2.164087 2.485401
2891	9 H 3.650952 2.783103 4.645640 2.092937 2.412773
2892	10 H 3.650952 2.783103 4.645640 2.092937 2.946423
2893	6 7 8 9 10
2894	6 H 0.000000
2895	7 C 2.061232 0.000000
2896	8 H 2.485401 1.094635 0.000000
2897	9 H 2.946423 1.089331 1.769313 0.000000
2898	10 H 2.412773 1.089331 1.769313 1.755174 0.000000
2899	Stoichiometry CH7NS
2900	Framework group CS[SG(CH3NS),X(H4)]
2901	Deg. of freedom 15
2902	Full point group CS NOp 2
2903	Largest Abelian subgroup CS NOp 2
2904	Largest concise Abelian subgroup CS NOp 2
2905	Standard orientation:
2906	---------------------------------------------------------------------
2907	Center Atomic Atomic Coordinates (Angstroms)
2908	Number Number Type X Y Z
2909	---------------------------------------------------------------------
2910	1 16 0 -1.147020 1.419996 -0.000000
2911	2 1 0 -0.000000 0.688114 0.000000
2912	3 1 0 -0.490479 2.589059 0.000000
2913	4 7 0 1.458298 -0.807069 0.000000
2914	5 1 0 2.057116 -0.792757 0.814716
2915	6 1 0 2.057116 -0.792757 -0.814716
2916	7 6 0 0.586715 -1.985582 -0.000000
2917	8 1 0 1.115767 -2.943877 -0.000000
2918	9 1 0 -0.057786 -1.952372 0.877587
2919	10 1 0 -0.057786 -1.952372 -0.877587
2920	---------------------------------------------------------------------
2921	Rotational constants (GHZ): 21.2518048 2.3714451 2.1867456
2922	Basis read from rwf: (5D, 7F)
2923	There are 325 symmetry adapted cartesian basis functions of A' symmetry.
2924	There are 195 symmetry adapted cartesian basis functions of A" symmetry.
2925	There are 266 symmetry adapted basis functions of A' symmetry.
2926	There are 170 symmetry adapted basis functions of A" symmetry.
2927	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
2928	18 alpha electrons 18 beta electrons
2929	nuclear repulsion energy 102.0463329411 Hartrees.
2930	NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F
2931	Integral buffers will be 131072 words long.
2932	Raffenetti 2 integral format.
2933	Two-electron integral symmetry is turned on.
2934	Nuclear repulsion after empirical dispersion term = 102.0421770819 Hartrees.
2935	One-electron integrals computed using PRISM.
2936	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170
2937	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169
2938	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
2939	B after Tr= -0.000000 0.000000 0.000000
2940	Rot= 1.000000 0.000000 -0.000000 -0.000035 Ang= -0.00 deg.
2941	Initial guess orbital symmetries:
2942	Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
2943	(A") (A') (A') (A') (A") (A') (A') (A")
2944	Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
2945	(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
2946	(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
2947	(A') (A") (A') (A') (A') (A') (A") (A") (A") (A')
2948	(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
2949	(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
2950	(A') (A") (A') (A') (A') (A') (A") (A') (A') (A")
2951	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A')
2952	(A") (A') (A') (A') (A') (A") (A') (A') (A") (A")
2953	(A') (A') (A') (A") (A") (A") (A') (A") (A') (A')
2954	(A") (A') (A') (A") (A') (A') (A") (A') (A') (A")
2955	(A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
2956	(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
2957	(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
2958	(A") (A') (A") (A") (A") (A') (A') (A') (A") (A")
2959	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
2960	(A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
2961	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A")
2962	(A') (A') (A') (A") (A") (A') (A') (A') (A") (A')
2963	(A') (A") (A') (A") (A') (A") (A') (A") (A') (A")
2964	(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
2965	(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
2966	(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
2967	(A") (A') (A") (A") (A') (A') (A") (A') (A') (A')
2968	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A")
2969	(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
2970	(A') (A") (A") (A") (A') (A') (A") (A') (A') (A")
2971	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
2972	(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
2973	(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
2974	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
2975	(A") (A") (A') (A') (A") (A') (A") (A') (A") (A')
2976	(A") (A') (A') (A") (A') (A") (A') (A") (A") (A')
2977	(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
2978	(A") (A') (A') (A') (A") (A") (A') (A") (A") (A')
2979	(A') (A") (A') (A') (A") (A') (A') (A") (A") (A")
2980	(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
2981	(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
2982	(A") (A") (A') (A") (A') (A") (A') (A') (A') (A')
2983	(A") (A") (A') (A') (A') (A") (A') (A') (A") (A')
2984	(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
2985	(A') (A') (A') (A') (A') (A')
2986	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
2987	Requested convergence on MAX density matrix=1.00D-06.
2988	Requested convergence on energy=1.00D-06.
2989	No special actions if energy rises.
2990	SCF Done: E(RB3LYP) = -495.361858122 A.U. after 3 cycles
2991	NFock= 3 Conv=0.76D-08 -V/T= 2.0024
2992	Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
2993	*** Axes restored to original set ***
2994	-------------------------------------------------------------------
2995	Center Atomic Forces (Hartrees/Bohr)
2996	Number Number X Y Z
2997	-------------------------------------------------------------------
2998	1 16 -0.000000384 -0.000000000 -0.000000401
2999	2 1 -0.000000404 -0.000000000 -0.000000131
3000	3 1 0.000000298 0.000000000 0.000000041
3001	4 7 0.000005857 0.000000000 -0.000000187
3002	5 1 -0.000000388 0.000000783 0.000000570
3003	6 1 -0.000000388 -0.000000783 0.000000570
3004	7 6 -0.000007185 -0.000000000 0.000000079
3005	8 1 0.000001081 0.000000000 0.000000439
3006	9 1 0.000000757 0.000000517 -0.000000490
3007	10 1 0.000000757 -0.000000517 -0.000000490
3008	-------------------------------------------------------------------
3009	Cartesian Forces: Max 0.000007185 RMS 0.000001754
3010
3011	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
3012	Berny optimization.
3013	Using GEDIIS/GDIIS optimizer.
3014	FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
3015	Internal Forces: Max 0.000004644 RMS 0.000000944
3016	Search for a local minimum.
3017	Step number 12 out of a maximum of 100
3018	All quantities printed in internal units (Hartrees-Bohrs-Radians)
3019	Mixed Optimization -- En-DIIS/RFO-DIIS
3020	Swapping is turned off.
3021	Update second derivatives using D2CorX and points 1 2 3 4 5
3022	6 7 8 9 10
3023	11 12
3024	DE= -1.64D-10 DEPred=-1.23D-10 R= 1.33D+00
3025	Trust test= 1.33D+00 RLast= 1.28D-04 DXMaxT set to 7.50D-02
3026	ITU= 0 0 -1 0 0 0 0 0 0 -1 1 0
3027	Eigenvalues --- 0.00227 0.00230 0.00597 0.00822 0.00890
3028	Eigenvalues --- 0.01769 0.05011 0.05501 0.06328 0.06384
3029	Eigenvalues --- 0.11160 0.12424 0.16000 0.16188 0.16648
3030	Eigenvalues --- 0.18433 0.24099 0.26312 0.33799 0.34460
3031	Eigenvalues --- 0.34795 0.41596 0.45646 0.46815
3032	En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3
3033	RFO step: Lambda=-8.67215976D-11.
3034	DIIS inversion failure, remove point 10.
3035	DIIS inversion failure, remove point 9.
3036	DIIS inversion failure, remove point 8.
3037	DIIS inversion failure, remove point 7.
3038	DIIS inversion failure, remove point 6.
3039	DIIS inversion failure, remove point 5.
3040	DIIS inversion failure, remove point 4.
3041	DIIS inversion failure, remove point 3.
3042	DIIS inversion failure, remove point 2.
3043	Use linear search instead of GDIIS.
3044	RFO step: Lambda= 0.00000000D+00 EMin= 2.27328746D-03
3045	Quartic linear search produced a step of 0.24426.
3046	Iteration 1 RMS(Cart)= 0.00003541 RMS(Int)= 0.00000000
3047	Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
3048	ClnCor: largest displacement from symmetrization is 2.19D-06 for atom 2.
3049	Variable Old X -DE/DX Delta X Delta X Delta X New X
3050	(Linear) (Quad) (Total)
3051	R1 2.57121 0.00000 0.00000 -0.00000 -0.00000 2.57121
3052	R2 2.53375 0.00000 -0.00000 0.00000 0.00000 2.53375
3053	R3 3.94686 0.00000 -0.00001 0.00003 0.00001 3.94687
3054	R4 1.91091 0.00000 -0.00000 0.00000 0.00000 1.91091
3055	R5 1.91091 0.00000 -0.00000 0.00000 0.00000 1.91091
3056	R6 2.76995 0.00000 -0.00000 0.00001 0.00001 2.76995
3057	R7 2.06856 -0.00000 -0.00000 -0.00000 -0.00000 2.06856
3058	R8 2.05854 0.00000 -0.00000 0.00000 0.00000 2.05854
3059	R9 2.05854 0.00000 -0.00000 0.00000 0.00000 2.05854
3060	A1 1.62704 -0.00000 0.00000 -0.00000 -0.00000 1.62704
3061	A2 1.98596 0.00000 0.00001 0.00001 0.00002 1.98598
3062	A3 1.98596 0.00000 0.00001 0.00001 0.00002 1.98598
3063	A4 1.73190 -0.00000 -0.00002 -0.00002 -0.00004 1.73185
3064	A5 1.87365 0.00000 0.00000 0.00000 0.00001 1.87366
3065	A6 1.94282 -0.00000 0.00000 -0.00000 -0.00000 1.94282
3066	A7 1.94282 -0.00000 0.00000 -0.00000 -0.00000 1.94282
3067	A8 2.00037 -0.00000 0.00000 -0.00000 -0.00000 2.00037
3068	A9 1.90423 -0.00000 0.00000 -0.00000 -0.00000 1.90423
3069	A10 1.90423 -0.00000 0.00000 -0.00000 -0.00000 1.90423
3070	A11 1.88877 0.00000 -0.00000 0.00000 0.00000 1.88877
3071	A12 1.88877 0.00000 -0.00000 0.00000 0.00000 1.88877
3072	A13 1.87344 0.00000 -0.00000 0.00000 0.00000 1.87344
3073	A14 2.92984 0.00000 -0.00001 -0.00000 -0.00001 2.92984
3074	A15 3.03081 0.00000 -0.00000 0.00000 -0.00000 3.03081
3075	D1 1.11443 0.00000 0.00001 0.00001 0.00002 1.11445
3076	D2 -1.11443 -0.00000 -0.00001 -0.00001 -0.00002 -1.11445
3077	D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159
3078	D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
3079	D5 -1.02090 0.00000 0.00000 -0.00000 0.00000 -1.02090
3080	D6 1.02090 -0.00000 -0.00000 0.00000 -0.00000 1.02090
3081	D7 -1.04484 0.00000 -0.00000 -0.00000 -0.00000 -1.04484
3082	D8 1.07586 0.00000 -0.00000 -0.00000 -0.00000 1.07586
3083	D9 3.11765 0.00000 -0.00000 -0.00000 -0.00000 3.11765
3084	D10 1.04484 -0.00000 0.00000 0.00000 0.00000 1.04484
3085	D11 -3.11765 -0.00000 0.00000 0.00000 0.00000 -3.11765
3086	D12 -1.07586 -0.00000 0.00000 0.00000 0.00000 -1.07586
3087	Item Value Threshold Converged?
3088	Maximum Force 0.000005 0.000002 NO
3089	RMS Force 0.000001 0.000001 YES
3090	Maximum Displacement 0.000071 0.000006 NO
3091	RMS Displacement 0.000035 0.000004 NO
3092	Predicted change in Energy=-7.042968D-11
3093	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
3094
3095	Input orientation:
3096	---------------------------------------------------------------------
3097	Center Atomic Atomic Coordinates (Angstroms)
3098	Number Number Type X Y Z
3099	---------------------------------------------------------------------
3100	1 16 0 0.000378 -0.000000 -0.000763
3101	2 1 0 0.002269 -0.000000 1.359863
3102	3 1 0 1.338956 -0.000000 -0.077992
3103	4 7 0 -0.470957 -0.000000 3.394142
3104	5 1 0 -0.136122 0.814718 3.890802
3105	6 1 0 -0.136122 -0.814718 3.890802
3106	7 6 0 -1.933415 -0.000000 3.295268
3107	8 1 0 -2.455398 -0.000000 4.257432
3108	9 1 0 -2.252844 0.877588 2.734511
3109	10 1 0 -2.252844 -0.877588 2.734511
3110	---------------------------------------------------------------------
3111	Distance matrix (angstroms):
3112	1 2 3 4 5
3113	1 S 0.000000
3114	2 H 1.360627 0.000000
3115	3 H 1.340804 1.963201 0.000000
3116	4 N 3.427468 2.088596 3.915545 0.000000
3117	5 H 3.978276 2.662437 4.311722 1.011213 0.000000
3118	6 H 3.978276 2.662437 4.311722 1.011213 1.629435
3119	7 C 3.821437 2.737274 4.699712 1.465797 2.061235
3120	8 H 4.915594 3.799478 5.761339 2.164088 2.485402
3121	9 H 3.650876 2.783047 4.645574 2.092939 2.412773
3122	10 H 3.650876 2.783047 4.645574 2.092939 2.946425
3123	6 7 8 9 10
3124	6 H 0.000000
3125	7 C 2.061235 0.000000
3126	8 H 2.485402 1.094635 0.000000
3127	9 H 2.946425 1.089332 1.769316 0.000000
3128	10 H 2.412773 1.089332 1.769316 1.755175 0.000000
3129	Stoichiometry CH7NS
3130	Framework group CS[SG(CH3NS),X(H4)]
3131	Deg. of freedom 15
3132	Full point group CS NOp 2
3133	Largest Abelian subgroup CS NOp 2
3134	Largest concise Abelian subgroup CS NOp 2
3135	Standard orientation:
3136	---------------------------------------------------------------------
3137	Center Atomic Atomic Coordinates (Angstroms)
3138	Number Number Type X Y Z
3139	---------------------------------------------------------------------
3140	1 16 0 -1.147042 1.419960 0.000000
3141	2 1 0 -0.000000 0.688112 0.000000
3142	3 1 0 -0.490536 2.589042 0.000000
3143	4 7 0 1.458335 -0.807044 0.000000
3144	5 1 0 2.057152 -0.792742 0.814718
3145	6 1 0 2.057152 -0.792742 -0.814718
3146	7 6 0 0.586725 -1.985541 0.000000
3147	8 1 0 1.115761 -2.943845 0.000000
3148	9 1 0 -0.057774 -1.952314 0.877588
3149	10 1 0 -0.057774 -1.952314 -0.877588
3150	---------------------------------------------------------------------
3151	Rotational constants (GHZ): 21.2514022 2.3714830 2.1867737
3152	Basis read from rwf: (5D, 7F)
3153	There are 325 symmetry adapted cartesian basis functions of A' symmetry.
3154	There are 195 symmetry adapted cartesian basis functions of A" symmetry.
3155	There are 266 symmetry adapted basis functions of A' symmetry.
3156	There are 170 symmetry adapted basis functions of A" symmetry.
3157	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
3158	18 alpha electrons 18 beta electrons
3159	nuclear repulsion energy 102.0465653621 Hartrees.
3160	NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F
3161	Integral buffers will be 131072 words long.
3162	Raffenetti 2 integral format.
3163	Two-electron integral symmetry is turned on.
3164	Nuclear repulsion after empirical dispersion term = 102.0424094219 Hartrees.
3165	One-electron integrals computed using PRISM.
3166	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170
3167	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169
3168	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
3169	B after Tr= -0.000000 0.000000 -0.000000
3170	Rot= 1.000000 0.000000 -0.000000 -0.000008 Ang= -0.00 deg.
3171	Initial guess orbital symmetries:
3172	Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
3173	(A") (A') (A') (A') (A") (A') (A') (A")
3174	Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
3175	(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
3176	(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
3177	(A') (A") (A') (A') (A') (A') (A") (A") (A") (A')
3178	(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
3179	(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
3180	(A') (A") (A') (A') (A') (A') (A") (A') (A') (A")
3181	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A')
3182	(A") (A') (A') (A') (A') (A") (A') (A') (A") (A")
3183	(A') (A') (A') (A") (A") (A") (A') (A") (A') (A')
3184	(A") (A') (A') (A") (A') (A') (A") (A') (A') (A")
3185	(A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
3186	(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
3187	(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
3188	(A") (A') (A") (A") (A") (A') (A') (A') (A") (A")
3189	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
3190	(A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
3191	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A")
3192	(A') (A') (A') (A") (A") (A') (A') (A') (A") (A')
3193	(A') (A") (A') (A") (A') (A") (A') (A") (A') (A")
3194	(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
3195	(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
3196	(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
3197	(A") (A') (A") (A") (A') (A') (A") (A') (A') (A')
3198	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A")
3199	(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
3200	(A') (A") (A") (A") (A') (A') (A") (A') (A') (A")
3201	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
3202	(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
3203	(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
3204	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
3205	(A") (A") (A') (A') (A") (A') (A") (A') (A") (A')
3206	(A") (A') (A') (A") (A') (A") (A') (A") (A") (A')
3207	(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
3208	(A") (A') (A') (A') (A") (A") (A') (A") (A") (A')
3209	(A') (A") (A') (A') (A") (A') (A') (A") (A") (A")
3210	(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
3211	(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
3212	(A") (A") (A') (A") (A') (A") (A') (A') (A') (A')
3213	(A") (A") (A') (A') (A') (A") (A') (A') (A") (A')
3214	(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
3215	(A') (A') (A') (A') (A') (A')
3216	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
3217	Requested convergence on MAX density matrix=1.00D-06.
3218	Requested convergence on energy=1.00D-06.
3219	No special actions if energy rises.
3220	SCF Done: E(RB3LYP) = -495.361858122 A.U. after 3 cycles
3221	NFock= 3 Conv=0.43D-08 -V/T= 2.0024
3222	Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
3223	*** Axes restored to original set ***
3224	-------------------------------------------------------------------
3225	Center Atomic Forces (Hartrees/Bohr)
3226	Number Number X Y Z
3227	-------------------------------------------------------------------
3228	1 16 -0.000000379 -0.000000000 -0.000000124
3229	2 1 -0.000000118 -0.000000000 -0.000000265
3230	3 1 0.000000206 -0.000000000 0.000000058
3231	4 7 0.000004101 0.000000000 -0.000001109
3232	5 1 -0.000000496 0.000000157 0.000000680
3233	6 1 -0.000000496 -0.000000157 0.000000680
3234	7 6 -0.000004700 -0.000000000 0.000000435
3235	8 1 0.000000679 -0.000000000 0.000000142
3236	9 1 0.000000601 0.000000236 -0.000000249
3237	10 1 0.000000601 -0.000000236 -0.000000249
3238	-------------------------------------------------------------------
3239	Cartesian Forces: Max 0.000004700 RMS 0.000001204
3240
3241	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
3242	Berny optimization.
3243	Using GEDIIS/GDIIS optimizer.
3244	FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
3245	Internal Forces: Max 0.000002827 RMS 0.000000600
3246	Search for a local minimum.
3247	Step number 13 out of a maximum of 100
3248	All quantities printed in internal units (Hartrees-Bohrs-Radians)
3249	Mixed Optimization -- En-DIIS/RFO-DIIS
3250	Swapping is turned off.
3251	Update second derivatives using D2CorX and points 1 2 3 4 5
3252	6 7 8 9 10
3253	11 12 13
3254	DE= -1.36D-10 DEPred=-7.04D-11 R= 1.94D+00
3255	Trust test= 1.94D+00 RLast= 6.22D-05 DXMaxT set to 7.50D-02
3256	ITU= 0 0 0 -1 0 0 0 0 0 0 -1 1 0
3257	Eigenvalues --- 0.00227 0.00230 0.00355 0.00822 0.00871
3258	Eigenvalues --- 0.01562 0.05203 0.05501 0.06385 0.07043
3259	Eigenvalues --- 0.10825 0.12424 0.14605 0.16000 0.16401
3260	Eigenvalues --- 0.17527 0.24118 0.26367 0.31540 0.34463
3261	Eigenvalues --- 0.34795 0.35537 0.45646 0.45647
3262	En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4
3263	RFO step: Lambda=-6.96091103D-11.
3264	DIIS inversion failure, remove point 10.
3265	DIIS inversion failure, remove point 9.
3266	DIIS inversion failure, remove point 8.
3267	DIIS inversion failure, remove point 7.
3268	DIIS inversion failure, remove point 6.
3269	DIIS inversion failure, remove point 5.
3270	DIIS inversion failure, remove point 4.
3271	DIIS inversion failure, remove point 3.
3272	DIIS inversion failure, remove point 2.
3273	Use linear search instead of GDIIS.
3274	RFO step: Lambda= 0.00000000D+00 EMin= 2.26995081D-03
3275	Skip linear search -- no minimum in search direction.
3276	Iteration 1 RMS(Cart)= 0.00014593 RMS(Int)= 0.00000001
3277	Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
3278	ClnCor: largest displacement from symmetrization is 3.25D-06 for atom 2.
3279	Variable Old X -DE/DX Delta X Delta X Delta X New X
3280	(Linear) (Quad) (Total)
3281	R1 2.57121 0.00000 0.00000 -0.00000 -0.00000 2.57121
3282	R2 2.53375 0.00000 0.00000 0.00000 0.00000 2.53375
3283	R3 3.94687 0.00000 0.00000 0.00006 0.00006 3.94694
3284	R4 1.91091 0.00000 0.00000 -0.00000 -0.00000 1.91091
3285	R5 1.91091 0.00000 0.00000 -0.00000 -0.00000 1.91091
3286	R6 2.76995 0.00000 0.00000 0.00001 0.00001 2.76997
3287	R7 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856
3288	R8 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854
3289	R9 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854
3290	A1 1.62704 -0.00000 0.00000 0.00000 0.00000 1.62704
3291	A2 1.98598 0.00000 0.00000 0.00007 0.00007 1.98604
3292	A3 1.98598 0.00000 0.00000 0.00007 0.00007 1.98604
3293	A4 1.73185 -0.00000 0.00000 -0.00014 -0.00014 1.73171
3294	A5 1.87366 0.00000 0.00000 0.00001 0.00001 1.87367
3295	A6 1.94282 -0.00000 0.00000 -0.00000 -0.00000 1.94281
3296	A7 1.94282 -0.00000 0.00000 -0.00000 -0.00000 1.94281
3297	A8 2.00037 -0.00000 0.00000 -0.00001 -0.00001 2.00036
3298	A9 1.90423 -0.00000 0.00000 -0.00001 -0.00001 1.90422
3299	A10 1.90423 -0.00000 0.00000 -0.00001 -0.00001 1.90422
3300	A11 1.88877 0.00000 0.00000 0.00001 0.00001 1.88878
3301	A12 1.88877 0.00000 0.00000 0.00001 0.00001 1.88878
3302	A13 1.87344 0.00000 0.00000 0.00000 0.00000 1.87345
3303	A14 2.92984 0.00000 0.00000 -0.00010 -0.00010 2.92974
3304	A15 3.03081 0.00000 0.00000 -0.00004 -0.00004 3.03077
3305	D1 1.11445 0.00000 0.00000 0.00009 0.00009 1.11453
3306	D2 -1.11445 -0.00000 0.00000 -0.00009 -0.00009 -1.11453
3307	D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159
3308	D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
3309	D5 -1.02090 0.00000 0.00000 0.00000 0.00000 -1.02089
3310	D6 1.02090 -0.00000 0.00000 -0.00000 -0.00000 1.02089
3311	D7 -1.04484 0.00000 0.00000 -0.00000 -0.00000 -1.04484
3312	D8 1.07586 0.00000 0.00000 -0.00000 -0.00000 1.07586
3313	D9 3.11765 0.00000 0.00000 -0.00000 -0.00000 3.11765
3314	D10 1.04484 -0.00000 0.00000 0.00000 0.00000 1.04484
3315	D11 -3.11765 -0.00000 0.00000 0.00000 0.00000 -3.11765
3316	D12 -1.07586 -0.00000 0.00000 0.00000 0.00000 -1.07586
3317	Item Value Threshold Converged?
3318	Maximum Force 0.000003 0.000002 NO
3319	RMS Force 0.000001 0.000001 YES
3320	Maximum Displacement 0.000297 0.000006 NO
3321	RMS Displacement 0.000146 0.000004 NO
3322	Predicted change in Energy=-1.490066D-10
3323	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
3324
3325	Input orientation:
3326	---------------------------------------------------------------------
3327	Center Atomic Atomic Coordinates (Angstroms)
3328	Number Number Type X Y Z
3329	---------------------------------------------------------------------
3330	1 16 0 0.000230 -0.000000 -0.000695
3331	2 1 0 0.002291 -0.000000 1.359928
3332	3 1 0 1.338799 -0.000000 -0.078092
3333	4 7 0 -0.470907 -0.000000 3.394249
3334	5 1 0 -0.136137 0.814720 3.890949
3335	6 1 0 -0.136137 -0.814720 3.890949
3336	7 6 0 -1.933359 -0.000000 3.295195
3337	8 1 0 -2.455454 -0.000000 4.257297
3338	9 1 0 -2.252712 0.877589 2.734396
3339	10 1 0 -2.252712 -0.877589 2.734396
3340	---------------------------------------------------------------------
3341	Distance matrix (angstroms):
3342	1 2 3 4 5
3343	1 S 0.000000
3344	2 H 1.360625 0.000000
3345	3 H 1.340804 1.963200 0.000000
3346	4 N 3.427479 2.088630 3.915633 0.000000
3347	5 H 3.978348 2.662517 4.311901 1.011212 0.000000
3348	6 H 3.978348 2.662517 4.311901 1.011212 1.629439
3349	7 C 3.821212 2.737152 4.699583 1.465803 2.061237
3350	8 H 4.915372 3.799376 5.761246 2.164089 2.485400
3351	9 H 3.650567 2.782870 4.645342 2.092940 2.412770
3352	10 H 3.650567 2.782870 4.645342 2.092940 2.946424
3353	6 7 8 9 10
3354	6 H 0.000000
3355	7 C 2.061237 0.000000
3356	8 H 2.485400 1.094634 0.000000
3357	9 H 2.946424 1.089332 1.769320 0.000000
3358	10 H 2.412770 1.089332 1.769320 1.755179 0.000000
3359	Stoichiometry CH7NS
3360	Framework group CS[SG(CH3NS),X(H4)]
3361	Deg. of freedom 15
3362	Full point group CS NOp 2
3363	Largest Abelian subgroup CS NOp 2
3364	Largest concise Abelian subgroup CS NOp 2
3365	Standard orientation:
3366	---------------------------------------------------------------------
3367	Center Atomic Atomic Coordinates (Angstroms)
3368	Number Number Type X Y Z
3369	---------------------------------------------------------------------
3370	1 16 0 -1.147197 1.419754 0.000000
3371	2 1 0 -0.000000 0.688154 0.000000
3372	3 1 0 -0.490942 2.588978 0.000000
3373	4 7 0 1.458519 -0.806871 -0.000000
3374	5 1 0 2.057333 -0.792593 0.814720
3375	6 1 0 2.057333 -0.792593 -0.814720
3376	7 6 0 0.586864 -1.985344 -0.000000
3377	8 1 0 1.115873 -2.943662 -0.000000
3378	9 1 0 -0.057632 -1.952089 0.877589
3379	10 1 0 -0.057632 -1.952089 -0.877589
3380	---------------------------------------------------------------------
3381	Rotational constants (GHZ): 21.2499789 2.3716403 2.1868927
3382	Basis read from rwf: (5D, 7F)
3383	There are 325 symmetry adapted cartesian basis functions of A' symmetry.
3384	There are 195 symmetry adapted cartesian basis functions of A" symmetry.
3385	There are 266 symmetry adapted basis functions of A' symmetry.
3386	There are 170 symmetry adapted basis functions of A" symmetry.
3387	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
3388	18 alpha electrons 18 beta electrons
3389	nuclear repulsion energy 102.0476562521 Hartrees.
3390	NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F
3391	Integral buffers will be 131072 words long.
3392	Raffenetti 2 integral format.
3393	Two-electron integral symmetry is turned on.
3394	Nuclear repulsion after empirical dispersion term = 102.0435000061 Hartrees.
3395	One-electron integrals computed using PRISM.
3396	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170
3397	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169
3398	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
3399	B after Tr= -0.000000 0.000000 -0.000000
3400	Rot= 1.000000 0.000000 -0.000000 -0.000058 Ang= -0.01 deg.
3401	Initial guess orbital symmetries:
3402	Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
3403	(A") (A') (A') (A') (A") (A') (A') (A")
3404	Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
3405	(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
3406	(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
3407	(A') (A") (A') (A') (A') (A') (A") (A") (A") (A')
3408	(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
3409	(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
3410	(A') (A") (A') (A') (A') (A') (A") (A') (A') (A")
3411	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A')
3412	(A") (A') (A') (A') (A') (A") (A') (A') (A") (A")
3413	(A') (A') (A') (A") (A") (A") (A') (A") (A') (A')
3414	(A") (A') (A') (A") (A') (A') (A") (A') (A') (A")
3415	(A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
3416	(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
3417	(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
3418	(A") (A') (A") (A") (A") (A') (A') (A') (A") (A")
3419	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
3420	(A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
3421	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A")
3422	(A') (A') (A') (A") (A") (A') (A') (A') (A") (A')
3423	(A') (A") (A') (A") (A') (A") (A') (A") (A') (A")
3424	(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
3425	(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
3426	(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
3427	(A") (A') (A") (A") (A') (A') (A") (A') (A') (A')
3428	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A")
3429	(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
3430	(A') (A") (A") (A") (A') (A') (A") (A') (A') (A")
3431	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
3432	(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
3433	(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
3434	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
3435	(A") (A") (A') (A') (A") (A') (A") (A') (A") (A')
3436	(A") (A') (A') (A") (A') (A") (A') (A") (A") (A')
3437	(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
3438	(A") (A') (A') (A') (A") (A") (A') (A") (A") (A')
3439	(A') (A") (A') (A') (A") (A') (A') (A") (A") (A")
3440	(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
3441	(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
3442	(A") (A") (A') (A") (A') (A") (A') (A') (A') (A')
3443	(A") (A") (A') (A') (A') (A") (A') (A') (A") (A')
3444	(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
3445	(A') (A') (A') (A') (A') (A')
3446	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
3447	Requested convergence on MAX density matrix=1.00D-06.
3448	Requested convergence on energy=1.00D-06.
3449	No special actions if energy rises.
3450	SCF Done: E(RB3LYP) = -495.361858122 A.U. after 4 cycles
3451	NFock= 4 Conv=0.38D-08 -V/T= 2.0024
3452	Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
3453	*** Axes restored to original set ***
3454	-------------------------------------------------------------------
3455	Center Atomic Forces (Hartrees/Bohr)
3456	Number Number X Y Z
3457	-------------------------------------------------------------------
3458	1 16 0.000000054 -0.000000000 -0.000000040
3459	2 1 0.000000223 0.000000000 -0.000000052
3460	3 1 -0.000000201 0.000000000 0.000000103
3461	4 7 -0.000000074 -0.000000000 -0.000002745
3462	5 1 0.000000042 -0.000000075 0.000001013
3463	6 1 0.000000042 0.000000075 0.000001013
3464	7 6 -0.000000201 -0.000000000 0.000000836
3465	8 1 0.000000052 0.000000000 -0.000000244
3466	9 1 0.000000032 -0.000000134 0.000000058
3467	10 1 0.000000032 0.000000134 0.000000058
3468	-------------------------------------------------------------------
3469	Cartesian Forces: Max 0.000002745 RMS 0.000000593
3470
3471	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
3472	Berny optimization.
3473	Using GEDIIS/GDIIS optimizer.
3474	FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
3475	Internal Forces: Max 0.000000585 RMS 0.000000253
3476	Search for a local minimum.
3477	Step number 14 out of a maximum of 100
3478	All quantities printed in internal units (Hartrees-Bohrs-Radians)
3479	Mixed Optimization -- En-DIIS/RFO-DIIS
3480	Swapping is turned off.
3481	Update second derivatives using D2CorX and points 1 2 3 4 5
3482	6 7 8 9 10
3483	11 12 13 14
3484	DE= -1.61D-10 DEPred=-1.49D-10 R= 1.08D+00
3485	Trust test= 1.08D+00 RLast= 2.45D-04 DXMaxT set to 7.50D-02
3486	ITU= 0 0 0 0 -1 0 0 0 0 0 0 -1 1 0
3487	Eigenvalues --- 0.00227 0.00230 0.00422 0.00822 0.00872
3488	Eigenvalues --- 0.01525 0.05231 0.05501 0.06386 0.06809
3489	Eigenvalues --- 0.09504 0.12423 0.13925 0.16000 0.16459
3490	Eigenvalues --- 0.17441 0.24025 0.26386 0.29669 0.34466
3491	Eigenvalues --- 0.34795 0.35356 0.45182 0.45646
3492	En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5
3493	RFO step: Lambda=-1.69844794D-11.
3494	DIIS inversion failure, remove point 10.
3495	DIIS inversion failure, remove point 9.
3496	DIIS inversion failure, remove point 8.
3497	DIIS inversion failure, remove point 7.
3498	DIIS inversion failure, remove point 6.
3499	DIIS inversion failure, remove point 5.
3500	DIIS inversion failure, remove point 4.
3501	DIIS inversion failure, remove point 3.
3502	DIIS inversion failure, remove point 2.
3503	Use linear search instead of GDIIS.
3504	RFO step: Lambda= 0.00000000D+00 EMin= 2.27115418D-03
3505	Quartic linear search produced a step of -0.10886.
3506	Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000
3507	Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
3508	ClnCor: largest displacement from symmetrization is 2.60D-07 for atom 2.
3509	Variable Old X -DE/DX Delta X Delta X Delta X New X
3510	(Linear) (Quad) (Total)
3511	R1 2.57121 -0.00000 0.00000 -0.00000 -0.00000 2.57121
3512	R2 2.53375 -0.00000 -0.00000 -0.00000 -0.00000 2.53375
3513	R3 3.94694 -0.00000 -0.00001 0.00001 0.00000 3.94694
3514	R4 1.91091 0.00000 0.00000 0.00000 0.00000 1.91092
3515	R5 1.91091 0.00000 0.00000 0.00000 0.00000 1.91092
3516	R6 2.76997 0.00000 -0.00000 0.00000 0.00000 2.76997
3517	R7 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856
3518	R8 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05854
3519	R9 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05854
3520	A1 1.62704 -0.00000 -0.00000 -0.00000 -0.00000 1.62704
3521	A2 1.98604 0.00000 -0.00001 0.00000 -0.00000 1.98604
3522	A3 1.98604 0.00000 -0.00001 0.00000 -0.00000 1.98604
3523	A4 1.73171 0.00000 0.00002 0.00001 0.00002 1.73174
3524	A5 1.87367 -0.00000 -0.00000 -0.00001 -0.00001 1.87366
3525	A6 1.94281 -0.00000 0.00000 -0.00000 -0.00000 1.94281
3526	A7 1.94281 -0.00000 0.00000 -0.00000 -0.00000 1.94281
3527	A8 2.00036 0.00000 0.00000 -0.00000 -0.00000 2.00036
3528	A9 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422
3529	A10 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422
3530	A11 1.88878 -0.00000 -0.00000 0.00000 -0.00000 1.88878
3531	A12 1.88878 -0.00000 -0.00000 0.00000 -0.00000 1.88878
3532	A13 1.87345 -0.00000 -0.00000 0.00000 0.00000 1.87345
3533	A14 2.92974 -0.00000 0.00001 -0.00000 0.00001 2.92974
3534	A15 3.03077 -0.00000 0.00000 -0.00000 0.00000 3.03077
3535	D1 1.11453 -0.00000 -0.00001 -0.00000 -0.00001 1.11452
3536	D2 -1.11453 0.00000 0.00001 0.00000 0.00001 -1.11452
3537	D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159
3538	D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159
3539	D5 -1.02089 0.00000 -0.00000 -0.00000 -0.00000 -1.02089
3540	D6 1.02089 -0.00000 0.00000 0.00000 0.00000 1.02089
3541	D7 -1.04484 0.00000 0.00000 0.00001 0.00001 -1.04483
3542	D8 1.07586 0.00000 0.00000 0.00001 0.00001 1.07586
3543	D9 3.11765 0.00000 0.00000 0.00001 0.00001 3.11765
3544	D10 1.04484 -0.00000 -0.00000 -0.00001 -0.00001 1.04483
3545	D11 -3.11765 -0.00000 -0.00000 -0.00001 -0.00001 -3.11765
3546	D12 -1.07586 -0.00000 -0.00000 -0.00001 -0.00001 -1.07586
3547	Item Value Threshold Converged?
3548	Maximum Force 0.000001 0.000002 YES
3549	RMS Force 0.000000 0.000001 YES
3550	Maximum Displacement 0.000045 0.000006 NO
3551	RMS Displacement 0.000021 0.000004 NO
3552	Predicted change in Energy=-1.865692D-11
3553	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
3554
3555	Input orientation:
3556	---------------------------------------------------------------------
3557	Center Atomic Atomic Coordinates (Angstroms)
3558	Number Number Type X Y Z
3559	---------------------------------------------------------------------
3560	1 16 0 0.000253 -0.000000 -0.000709
3561	2 1 0 0.002296 -0.000000 1.359914
3562	3 1 0 1.338822 -0.000000 -0.078088
3563	4 7 0 -0.470914 -0.000000 3.394234
3564	5 1 0 -0.136139 0.814719 3.890934
3565	6 1 0 -0.136139 -0.814719 3.890934
3566	7 6 0 -1.933369 -0.000000 3.295207
3567	8 1 0 -2.455446 -0.000000 4.257318
3568	9 1 0 -2.252732 0.877589 2.734414
3569	10 1 0 -2.252732 -0.877589 2.734414
3570	---------------------------------------------------------------------
3571	Distance matrix (angstroms):
3572	1 2 3 4 5
3573	1 S 0.000000
3574	2 H 1.360625 0.000000
3575	3 H 1.340804 1.963199 0.000000
3576	4 N 3.427482 2.088632 3.915630 0.000000
3577	5 H 3.978348 2.662516 4.311892 1.011213 0.000000
3578	6 H 3.978348 2.662516 4.311892 1.011213 1.629437
3579	7 C 3.821251 2.737181 4.699612 1.465804 2.061236
3580	8 H 4.915410 3.799401 5.761269 2.164090 2.485396
3581	9 H 3.650617 2.782906 4.645384 2.092941 2.412770
3582	10 H 3.650617 2.782906 4.645384 2.092941 2.946423
3583	6 7 8 9 10
3584	6 H 0.000000
3585	7 C 2.061236 0.000000
3586	8 H 2.485396 1.094634 0.000000
3587	9 H 2.946423 1.089332 1.769320 0.000000
3588	10 H 2.412770 1.089332 1.769320 1.755179 0.000000
3589	Stoichiometry CH7NS
3590	Framework group CS[SG(CH3NS),X(H4)]
3591	Deg. of freedom 15
3592	Full point group CS NOp 2
3593	Largest Abelian subgroup CS NOp 2
3594	Largest concise Abelian subgroup CS NOp 2
3595	Standard orientation:
3596	---------------------------------------------------------------------
3597	Center Atomic Atomic Coordinates (Angstroms)
3598	Number Number Type X Y Z
3599	---------------------------------------------------------------------
3600	1 16 0 -1.147180 1.419783 -0.000000
3601	2 1 0 -0.000000 0.688156 -0.000000
3602	3 1 0 -0.490896 2.588991 -0.000000
3603	4 7 0 1.458496 -0.806894 0.000000
3604	5 1 0 2.057313 -0.792618 0.814719
3605	6 1 0 2.057313 -0.792618 -0.814719
3606	7 6 0 0.586850 -1.985374 0.000000
3607	8 1 0 1.115867 -2.943688 0.000000
3608	9 1 0 -0.057646 -1.952124 0.877589
3609	10 1 0 -0.057646 -1.952124 -0.877589
3610	---------------------------------------------------------------------
3611	Rotational constants (GHZ): 21.2501663 2.3716095 2.1868684
3612	Basis read from rwf: (5D, 7F)
3613	There are 325 symmetry adapted cartesian basis functions of A' symmetry.
3614	There are 195 symmetry adapted cartesian basis functions of A" symmetry.
3615	There are 266 symmetry adapted basis functions of A' symmetry.
3616	There are 170 symmetry adapted basis functions of A" symmetry.
3617	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
3618	18 alpha electrons 18 beta electrons
3619	nuclear repulsion energy 102.0473924131 Hartrees.
3620	NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F
3621	Integral buffers will be 131072 words long.
3622	Raffenetti 2 integral format.
3623	Two-electron integral symmetry is turned on.
3624	Nuclear repulsion after empirical dispersion term = 102.0432362312 Hartrees.
3625	One-electron integrals computed using PRISM.
3626	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170
3627	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169
3628	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
3629	B after Tr= 0.000000 -0.000000 0.000000
3630	Rot= 1.000000 0.000000 -0.000000 0.000007 Ang= 0.00 deg.
3631	Initial guess orbital symmetries:
3632	Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
3633	(A") (A') (A') (A') (A") (A') (A') (A")
3634	Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
3635	(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
3636	(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
3637	(A') (A") (A') (A') (A') (A') (A") (A") (A") (A')
3638	(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
3639	(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
3640	(A') (A") (A') (A') (A') (A') (A") (A') (A') (A")
3641	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A')
3642	(A") (A') (A') (A') (A') (A") (A') (A') (A") (A")
3643	(A') (A') (A') (A") (A") (A") (A') (A") (A') (A')
3644	(A") (A') (A') (A") (A') (A') (A") (A') (A') (A")
3645	(A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
3646	(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
3647	(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
3648	(A") (A') (A") (A") (A") (A') (A') (A') (A") (A")
3649	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
3650	(A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
3651	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A")
3652	(A') (A') (A') (A") (A") (A') (A') (A') (A") (A')
3653	(A') (A") (A') (A") (A') (A") (A') (A") (A') (A")
3654	(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
3655	(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
3656	(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
3657	(A") (A') (A") (A") (A') (A') (A") (A') (A') (A')
3658	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A")
3659	(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
3660	(A') (A") (A") (A") (A') (A') (A") (A') (A') (A")
3661	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
3662	(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
3663	(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
3664	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
3665	(A") (A") (A') (A') (A") (A') (A") (A') (A") (A')
3666	(A") (A') (A') (A") (A') (A") (A') (A") (A") (A')
3667	(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
3668	(A") (A') (A') (A') (A") (A") (A') (A") (A") (A')
3669	(A') (A") (A') (A') (A") (A') (A') (A") (A") (A")
3670	(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
3671	(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
3672	(A") (A") (A') (A") (A') (A") (A') (A') (A') (A')
3673	(A") (A") (A') (A') (A') (A") (A') (A') (A") (A')
3674	(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
3675	(A') (A') (A') (A') (A') (A')
3676	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
3677	Requested convergence on MAX density matrix=1.00D-06.
3678	Requested convergence on energy=1.00D-06.
3679	No special actions if energy rises.
3680	SCF Done: E(RB3LYP) = -495.361858122 A.U. after 2 cycles
3681	NFock= 2 Conv=0.60D-08 -V/T= 2.0024
3682	Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
3683	*** Axes restored to original set ***
3684	-------------------------------------------------------------------
3685	Center Atomic Forces (Hartrees/Bohr)
3686	Number Number X Y Z
3687	-------------------------------------------------------------------
3688	1 16 0.000000078 0.000000000 -0.000000088
3689	2 1 0.000000043 -0.000000000 0.000000115
3690	3 1 -0.000000160 0.000000000 -0.000000009
3691	4 7 -0.000000125 -0.000000000 -0.000001530
3692	5 1 -0.000000036 -0.000000224 0.000000573
3693	6 1 -0.000000036 0.000000224 0.000000573
3694	7 6 0.000000253 -0.000000000 0.000000586
3695	8 1 0.000000001 0.000000000 -0.000000126
3696	9 1 -0.000000009 -0.000000066 -0.000000048
3697	10 1 -0.000000009 0.000000066 -0.000000048
3698	-------------------------------------------------------------------
3699	Cartesian Forces: Max 0.000001530 RMS 0.000000347
3700
3701	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
3702	Berny optimization.
3703	Using GEDIIS/GDIIS optimizer.
3704	FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
3705	Internal Forces: Max 0.000000281 RMS 0.000000139
3706	Search for a local minimum.
3707	Step number 15 out of a maximum of 100
3708	All quantities printed in internal units (Hartrees-Bohrs-Radians)
3709	Mixed Optimization -- En-DIIS/RFO-DIIS
3710	Swapping is turned off.
3711	Update second derivatives using D2CorX and points 1 2 3 4 5
3712	6 7 8 9 10
3713	11 12 13 14 15
3714	DE= -2.72D-11 DEPred=-1.87D-11 R= 1.46D+00
3715	Trust test= 1.46D+00 RLast= 3.44D-05 DXMaxT set to 7.50D-02
3716	ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 -1 1 0
3717	Eigenvalues --- 0.00227 0.00230 0.00470 0.00822 0.00998
3718	Eigenvalues --- 0.01655 0.02753 0.05499 0.05501 0.06386
3719	Eigenvalues --- 0.10436 0.12423 0.14227 0.16000 0.16517
3720	Eigenvalues --- 0.17578 0.24150 0.26343 0.31242 0.34485
3721	Eigenvalues --- 0.34795 0.35320 0.45041 0.45646
3722	En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6
3723	RFO step: Lambda=-8.09818235D-12.
3724	DIIS inversion failure, remove point 10.
3725	DIIS inversion failure, remove point 9.
3726	DIIS inversion failure, remove point 8.
3727	DIIS inversion failure, remove point 7.
3728	DIIS inversion failure, remove point 6.
3729	DIIS inversion failure, remove point 5.
3730	DIIS inversion failure, remove point 4.
3731	DIIS inversion failure, remove point 3.
3732	DIIS inversion failure, remove point 2.
3733	Use linear search instead of GDIIS.
3734	RFO step: Lambda= 0.00000000D+00 EMin= 2.27139394D-03
3735	Skip linear search -- no minimum in search direction.
3736	Iteration 1 RMS(Cart)= 0.00002397 RMS(Int)= 0.00000000
3737	Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
3738	ClnCor: largest displacement from symmetrization is 5.62D-07 for atom 2.
3739	Variable Old X -DE/DX Delta X Delta X Delta X New X
3740	(Linear) (Quad) (Total)
3741	R1 2.57121 0.00000 0.00000 -0.00000 -0.00000 2.57121
3742	R2 2.53375 -0.00000 0.00000 -0.00000 -0.00000 2.53375
3743	R3 3.94694 -0.00000 0.00000 0.00002 0.00002 3.94696
3744	R4 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092
3745	R5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092
3746	R6 2.76997 -0.00000 0.00000 0.00000 0.00000 2.76997
3747	R7 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856
3748	R8 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854
3749	R9 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854
3750	A1 1.62704 0.00000 0.00000 0.00000 0.00000 1.62704
3751	A2 1.98604 0.00000 0.00000 0.00002 0.00002 1.98605
3752	A3 1.98604 0.00000 0.00000 0.00002 0.00002 1.98605
3753	A4 1.73174 0.00000 0.00000 -0.00000 -0.00000 1.73173
3754	A5 1.87366 -0.00000 0.00000 -0.00001 -0.00001 1.87365
3755	A6 1.94281 -0.00000 0.00000 -0.00001 -0.00001 1.94280
3756	A7 1.94281 -0.00000 0.00000 -0.00001 -0.00001 1.94280
3757	A8 2.00036 0.00000 0.00000 -0.00000 -0.00000 2.00036
3758	A9 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422
3759	A10 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422
3760	A11 1.88878 -0.00000 0.00000 0.00000 0.00000 1.88878
3761	A12 1.88878 -0.00000 0.00000 0.00000 0.00000 1.88878
3762	A13 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345
3763	A14 2.92974 -0.00000 0.00000 -0.00004 -0.00004 2.92970
3764	A15 3.03077 -0.00000 0.00000 -0.00002 -0.00002 3.03075
3765	D1 1.11452 0.00000 0.00000 0.00001 0.00001 1.11454
3766	D2 -1.11452 -0.00000 0.00000 -0.00001 -0.00001 -1.11454
3767	D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159
3768	D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159
3769	D5 -1.02089 0.00000 0.00000 0.00000 0.00000 -1.02089
3770	D6 1.02089 -0.00000 0.00000 -0.00000 -0.00000 1.02089
3771	D7 -1.04483 0.00000 0.00000 0.00001 0.00001 -1.04482
3772	D8 1.07586 0.00000 0.00000 0.00001 0.00001 1.07588
3773	D9 3.11765 0.00000 0.00000 0.00001 0.00001 3.11767
3774	D10 1.04483 -0.00000 0.00000 -0.00001 -0.00001 1.04482
3775	D11 -3.11765 -0.00000 0.00000 -0.00001 -0.00001 -3.11767
3776	D12 -1.07586 -0.00000 0.00000 -0.00001 -0.00001 -1.07588
3777	Item Value Threshold Converged?
3778	Maximum Force 0.000000 0.000002 YES
3779	RMS Force 0.000000 0.000001 YES
3780	Maximum Displacement 0.000068 0.000006 NO
3781	RMS Displacement 0.000024 0.000004 NO
3782	Predicted change in Energy=-1.724368D-11
3783	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
3784
3785	Input orientation:
3786	---------------------------------------------------------------------
3787	Center Atomic Atomic Coordinates (Angstroms)
3788	Number Number Type X Y Z
3789	---------------------------------------------------------------------
3790	1 16 0 0.000236 -0.000000 -0.000702
3791	2 1 0 0.002322 -0.000000 1.359921
3792	3 1 0 1.338801 -0.000000 -0.078124
3793	4 7 0 -0.470908 -0.000000 3.394246
3794	5 1 0 -0.136147 0.814716 3.890962
3795	6 1 0 -0.136147 -0.814716 3.890962
3796	7 6 0 -1.933364 -0.000000 3.295199
3797	8 1 0 -2.455454 -0.000000 4.257303
3798	9 1 0 -2.252718 0.877589 2.734402
3799	10 1 0 -2.252718 -0.877589 2.734402
3800	---------------------------------------------------------------------
3801	Distance matrix (angstroms):
3802	1 2 3 4 5
3803	1 S 0.000000
3804	2 H 1.360624 0.000000
3805	3 H 1.340803 1.963199 0.000000
3806	4 N 3.427484 2.088642 3.915661 0.000000
3807	5 H 3.978368 2.662537 4.311946 1.011214 0.000000
3808	6 H 3.978368 2.662537 4.311946 1.011214 1.629432
3809	7 C 3.821226 2.737185 4.699615 1.465806 2.061234
3810	8 H 4.915385 3.799406 5.761276 2.164090 2.485387
3811	9 H 3.650583 2.782907 4.645372 2.092941 2.412770
3812	10 H 3.650583 2.782907 4.645372 2.092941 2.946422
3813	6 7 8 9 10
3814	6 H 0.000000
3815	7 C 2.061234 0.000000
3816	8 H 2.485387 1.094633 0.000000
3817	9 H 2.946422 1.089332 1.769320 0.000000
3818	10 H 2.412770 1.089332 1.769320 1.755179 0.000000
3819	Stoichiometry CH7NS
3820	Framework group CS[SG(CH3NS),X(H4)]
3821	Deg. of freedom 15
3822	Full point group CS NOp 2
3823	Largest Abelian subgroup CS NOp 2
3824	Largest concise Abelian subgroup CS NOp 2
3825	Standard orientation:
3826	---------------------------------------------------------------------
3827	Center Atomic Atomic Coordinates (Angstroms)
3828	Number Number Type X Y Z
3829	---------------------------------------------------------------------
3830	1 16 0 -1.147224 1.419738 -0.000000
3831	2 1 0 -0.000000 0.688181 0.000000
3832	3 1 0 -0.491012 2.588986 0.000000
3833	4 7 0 1.458532 -0.806847 0.000000
3834	5 1 0 2.057354 -0.792574 0.814716
3835	6 1 0 2.057354 -0.792574 -0.814716
3836	7 6 0 0.586903 -1.985342 -0.000000
3837	8 1 0 1.115933 -2.943647 -0.000000
3838	9 1 0 -0.057593 -1.952101 0.877589
3839	10 1 0 -0.057593 -1.952101 -0.877589
3840	---------------------------------------------------------------------
3841	Rotational constants (GHZ): 21.2500178 2.3716242 2.1868792
3842	Basis read from rwf: (5D, 7F)
3843	There are 325 symmetry adapted cartesian basis functions of A' symmetry.
3844	There are 195 symmetry adapted cartesian basis functions of A" symmetry.
3845	There are 266 symmetry adapted basis functions of A' symmetry.
3846	There are 170 symmetry adapted basis functions of A" symmetry.
3847	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
3848	18 alpha electrons 18 beta electrons
3849	nuclear repulsion energy 102.0474651810 Hartrees.
3850	NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F
3851	Integral buffers will be 131072 words long.
3852	Raffenetti 2 integral format.
3853	Two-electron integral symmetry is turned on.
3854	Nuclear repulsion after empirical dispersion term = 102.0433089842 Hartrees.
3855	One-electron integrals computed using PRISM.
3856	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170
3857	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169
3858	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
3859	B after Tr= 0.000000 0.000000 -0.000000
3860	Rot= 1.000000 0.000000 -0.000000 -0.000016 Ang= -0.00 deg.
3861	Initial guess orbital symmetries:
3862	Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
3863	(A") (A') (A') (A') (A") (A') (A') (A")
3864	Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
3865	(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
3866	(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
3867	(A') (A") (A') (A') (A') (A') (A") (A") (A") (A')
3868	(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
3869	(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
3870	(A') (A") (A') (A') (A') (A') (A") (A') (A') (A")
3871	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A')
3872	(A") (A') (A') (A') (A') (A") (A') (A') (A") (A")
3873	(A') (A') (A') (A") (A") (A") (A') (A") (A') (A')
3874	(A") (A') (A') (A") (A') (A') (A") (A') (A') (A")
3875	(A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
3876	(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
3877	(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
3878	(A") (A') (A") (A") (A") (A') (A') (A') (A") (A")
3879	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
3880	(A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
3881	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A")
3882	(A') (A') (A') (A") (A") (A') (A') (A') (A") (A')
3883	(A') (A") (A') (A") (A') (A") (A') (A") (A') (A")
3884	(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
3885	(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
3886	(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
3887	(A") (A') (A") (A") (A') (A') (A") (A') (A') (A')
3888	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A")
3889	(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
3890	(A') (A") (A") (A") (A') (A') (A") (A') (A') (A")
3891	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
3892	(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
3893	(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
3894	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
3895	(A") (A") (A') (A') (A") (A') (A") (A') (A") (A')
3896	(A") (A') (A') (A") (A') (A") (A') (A") (A") (A')
3897	(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
3898	(A") (A') (A') (A') (A") (A") (A') (A") (A") (A')
3899	(A') (A") (A') (A') (A") (A') (A') (A") (A") (A")
3900	(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
3901	(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
3902	(A") (A") (A') (A") (A') (A") (A') (A') (A') (A')
3903	(A") (A") (A') (A') (A') (A") (A') (A') (A") (A')
3904	(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
3905	(A') (A') (A') (A') (A') (A')
3906	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
3907	Requested convergence on MAX density matrix=1.00D-06.
3908	Requested convergence on energy=1.00D-06.
3909	No special actions if energy rises.
3910	SCF Done: E(RB3LYP) = -495.361858122 A.U. after 2 cycles
3911	NFock= 2 Conv=0.89D-08 -V/T= 2.0024
3912	Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
3913	*** Axes restored to original set ***
3914	-------------------------------------------------------------------
3915	Center Atomic Forces (Hartrees/Bohr)
3916	Number Number X Y Z
3917	-------------------------------------------------------------------
3918	1 16 -0.000000116 0.000000000 0.000000473
3919	2 1 -0.000000355 0.000000000 -0.000000263
3920	3 1 0.000000293 0.000000000 -0.000000036
3921	4 7 0.000000092 0.000000000 0.000000436
3922	5 1 -0.000000138 -0.000000453 -0.000000293
3923	6 1 -0.000000138 0.000000453 -0.000000293
3924	7 6 0.000000881 -0.000000000 -0.000000314
3925	8 1 -0.000000292 0.000000000 0.000000362
3926	9 1 -0.000000113 -0.000000121 -0.000000036
3927	10 1 -0.000000113 0.000000121 -0.000000036
3928	-------------------------------------------------------------------
3929	Cartesian Forces: Max 0.000000881 RMS 0.000000288
3930
3931	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
3932	Berny optimization.
3933	Using GEDIIS/GDIIS optimizer.
3934	FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
3935	Internal Forces: Max 0.000000554 RMS 0.000000209
3936	Search for a local minimum.
3937	Step number 16 out of a maximum of 100
3938	All quantities printed in internal units (Hartrees-Bohrs-Radians)
3939	Mixed Optimization -- En-DIIS/RFO-DIIS
3940	Swapping is turned off.
3941	Update second derivatives using D2CorX and points 1 2 3 4 5
3942	6 7 8 9 10
3943	11 12 13 14 15
3944	16
3945	DE= -5.06D-12 DEPred=-1.72D-11 R= 2.93D-01
3946	Trust test= 2.93D-01 RLast= 6.44D-05 DXMaxT set to 7.50D-02
3947	ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 1 0
3948	Eigenvalues --- 0.00227 0.00230 0.00590 0.00822 0.00863
3949	Eigenvalues --- 0.01521 0.01961 0.05404 0.05501 0.06386
3950	Eigenvalues --- 0.10338 0.12423 0.13969 0.16000 0.16695
3951	Eigenvalues --- 0.17700 0.24484 0.26620 0.31064 0.34459
3952	Eigenvalues --- 0.34731 0.34795 0.45646 0.46033
3953	En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7
3954	RFO step: Lambda=-7.04132344D-12.
3955	DIIS inversion failure, remove point 10.
3956	DIIS inversion failure, remove point 9.
3957	DIIS inversion failure, remove point 8.
3958	DIIS inversion failure, remove point 7.
3959	DIIS inversion failure, remove point 6.
3960	DIIS inversion failure, remove point 5.
3961	DIIS inversion failure, remove point 4.
3962	DIIS inversion failure, remove point 3.
3963	DIIS inversion failure, remove point 2.
3964	Use linear search instead of GDIIS.
3965	RFO step: Lambda= 0.00000000D+00 EMin= 2.27475856D-03
3966	Skip linear search -- no minimum in search direction.
3967	Iteration 1 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000000
3968	Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
3969	ClnCor: largest displacement from symmetrization is 2.32D-07 for atom 2.
3970	Variable Old X -DE/DX Delta X Delta X Delta X New X
3971	(Linear) (Quad) (Total)
3972	R1 2.57121 -0.00000 0.00000 0.00000 0.00000 2.57121
3973	R2 2.53375 0.00000 0.00000 0.00000 0.00000 2.53375
3974	R3 3.94696 -0.00000 0.00000 -0.00002 -0.00002 3.94694
3975	R4 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092
3976	R5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092
3977	R6 2.76997 -0.00000 0.00000 -0.00000 -0.00000 2.76997
3978	R7 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856
3979	R8 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854
3980	R9 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854
3981	A1 1.62704 0.00000 0.00000 -0.00000 -0.00000 1.62704
3982	A2 1.98605 0.00000 0.00000 -0.00000 -0.00000 1.98605
3983	A3 1.98605 0.00000 0.00000 -0.00000 -0.00000 1.98605
3984	A4 1.73173 -0.00000 0.00000 0.00001 0.00001 1.73174
3985	A5 1.87365 0.00000 0.00000 -0.00000 -0.00000 1.87365
3986	A6 1.94280 0.00000 0.00000 0.00000 0.00000 1.94280
3987	A7 1.94280 0.00000 0.00000 0.00000 0.00000 1.94280
3988	A8 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036
3989	A9 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422
3990	A10 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422
3991	A11 1.88878 -0.00000 0.00000 -0.00000 -0.00000 1.88878
3992	A12 1.88878 -0.00000 0.00000 -0.00000 -0.00000 1.88878
3993	A13 1.87345 -0.00000 0.00000 -0.00000 -0.00000 1.87345
3994	A14 2.92970 0.00000 0.00000 0.00003 0.00003 2.92974
3995	A15 3.03075 0.00000 0.00000 0.00001 0.00001 3.03077
3996	D1 1.11454 -0.00000 0.00000 -0.00001 -0.00001 1.11453
3997	D2 -1.11454 0.00000 0.00000 0.00001 0.00001 -1.11453
3998	D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
3999	D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159
4000	D5 -1.02089 0.00000 0.00000 0.00000 0.00000 -1.02089
4001	D6 1.02089 -0.00000 0.00000 -0.00000 -0.00000 1.02089
4002	D7 -1.04482 -0.00000 0.00000 -0.00000 -0.00000 -1.04482
4003	D8 1.07588 0.00000 0.00000 -0.00000 -0.00000 1.07588
4004	D9 3.11767 -0.00000 0.00000 -0.00000 -0.00000 3.11766
4005	D10 1.04482 0.00000 0.00000 0.00000 0.00000 1.04482
4006	D11 -3.11767 0.00000 0.00000 0.00000 0.00000 -3.11766
4007	D12 -1.07588 -0.00000 0.00000 0.00000 0.00000 -1.07588
4008	Item Value Threshold Converged?
4009	Maximum Force 0.000001 0.000002 YES
4010	RMS Force 0.000000 0.000001 YES
4011	Maximum Displacement 0.000057 0.000006 NO
4012	RMS Displacement 0.000020 0.000004 NO
4013	Predicted change in Energy=-1.126102D-11
4014	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
4015
4016	Input orientation:
4017	---------------------------------------------------------------------
4018	Center Atomic Atomic Coordinates (Angstroms)
4019	Number Number Type X Y Z
4020	---------------------------------------------------------------------
4021	1 16 0 0.000251 -0.000000 -0.000709
4022	2 1 0 0.002300 -0.000000 1.359914
4023	3 1 0 1.338819 -0.000000 -0.078094
4024	4 7 0 -0.470911 -0.000000 3.394231
4025	5 1 0 -0.136142 0.814716 3.890941
4026	6 1 0 -0.136142 -0.814716 3.890941
4027	7 6 0 -1.933368 -0.000000 3.295205
4028	8 1 0 -2.455444 -0.000000 4.257317
4029	9 1 0 -2.252731 0.877589 2.734413
4030	10 1 0 -2.252731 -0.877589 2.734413
4031	---------------------------------------------------------------------
4032	Distance matrix (angstroms):
4033	1 2 3 4 5
4034	1 S 0.000000
4035	2 H 1.360625 0.000000
4036	3 H 1.340803 1.963199 0.000000
4037	4 N 3.427478 2.088629 3.915630 0.000000
4038	5 H 3.978355 2.662522 4.311904 1.011214 0.000000
4039	6 H 3.978355 2.662522 4.311904 1.011214 1.629431
4040	7 C 3.821247 2.737182 4.699612 1.465805 2.061233
4041	8 H 4.915406 3.799401 5.761269 2.164090 2.485388
4042	9 H 3.650614 2.782908 4.645384 2.092941 2.412770
4043	10 H 3.650614 2.782908 4.645384 2.092941 2.946422
4044	6 7 8 9 10
4045	6 H 0.000000
4046	7 C 2.061233 0.000000
4047	8 H 2.485388 1.094633 0.000000
4048	9 H 2.946422 1.089332 1.769319 0.000000
4049	10 H 2.412770 1.089332 1.769319 1.755178 0.000000
4050	Stoichiometry CH7NS
4051	Framework group CS[SG(CH3NS),X(H4)]
4052	Deg. of freedom 15
4053	Full point group CS NOp 2
4054	Largest Abelian subgroup CS NOp 2
4055	Largest concise Abelian subgroup CS NOp 2
4056	Standard orientation:
4057	---------------------------------------------------------------------
4058	Center Atomic Atomic Coordinates (Angstroms)
4059	Number Number Type X Y Z
4060	---------------------------------------------------------------------
4061	1 16 0 -1.147187 1.419776 0.000000
4062	2 1 0 -0.000000 0.688160 0.000000
4063	3 1 0 -0.490914 2.588989 0.000000
4064	4 7 0 1.458499 -0.806883 -0.000000
4065	5 1 0 2.057321 -0.792615 0.814716
4066	6 1 0 2.057321 -0.792615 -0.814716
4067	7 6 0 0.586860 -1.985370 -0.000000
4068	8 1 0 1.115881 -2.943680 -0.000000
4069	9 1 0 -0.057637 -1.952123 0.877589
4070	10 1 0 -0.057637 -1.952123 -0.877589
4071	---------------------------------------------------------------------
4072	Rotational constants (GHZ): 21.2501749 2.3716133 2.1868715
4073	Basis read from rwf: (5D, 7F)
4074	There are 325 symmetry adapted cartesian basis functions of A' symmetry.
4075	There are 195 symmetry adapted cartesian basis functions of A" symmetry.
4076	There are 266 symmetry adapted basis functions of A' symmetry.
4077	There are 170 symmetry adapted basis functions of A" symmetry.
4078	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
4079	18 alpha electrons 18 beta electrons
4080	nuclear repulsion energy 102.0474219655 Hartrees.
4081	NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F
4082	Integral buffers will be 131072 words long.
4083	Raffenetti 2 integral format.
4084	Two-electron integral symmetry is turned on.
4085	Nuclear repulsion after empirical dispersion term = 102.0432657847 Hartrees.
4086	One-electron integrals computed using PRISM.
4087	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170
4088	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169
4089	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
4090	B after Tr= -0.000000 -0.000000 0.000000
4091	Rot= 1.000000 0.000000 -0.000000 0.000013 Ang= 0.00 deg.
4092	Initial guess orbital symmetries:
4093	Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
4094	(A") (A') (A') (A') (A") (A') (A') (A")
4095	Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
4096	(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
4097	(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
4098	(A') (A") (A') (A') (A') (A') (A") (A") (A") (A')
4099	(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
4100	(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
4101	(A') (A") (A') (A') (A') (A') (A") (A') (A') (A")
4102	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A')
4103	(A") (A') (A') (A') (A') (A") (A') (A') (A") (A")
4104	(A') (A') (A') (A") (A") (A") (A') (A") (A') (A')
4105	(A") (A') (A') (A") (A') (A') (A") (A') (A') (A")
4106	(A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
4107	(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
4108	(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
4109	(A") (A') (A") (A") (A") (A') (A') (A') (A") (A")
4110	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
4111	(A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
4112	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A")
4113	(A') (A') (A') (A") (A") (A') (A') (A') (A") (A')
4114	(A') (A") (A') (A") (A') (A") (A') (A") (A') (A")
4115	(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
4116	(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
4117	(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
4118	(A") (A') (A") (A") (A') (A') (A") (A') (A') (A')
4119	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A")
4120	(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
4121	(A') (A") (A") (A") (A') (A') (A") (A') (A') (A")
4122	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
4123	(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
4124	(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
4125	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
4126	(A") (A") (A') (A') (A") (A') (A") (A') (A") (A')
4127	(A") (A') (A') (A") (A') (A") (A') (A") (A") (A')
4128	(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
4129	(A") (A') (A') (A') (A") (A") (A') (A") (A") (A')
4130	(A') (A") (A') (A') (A") (A') (A') (A") (A") (A")
4131	(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
4132	(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
4133	(A") (A") (A') (A") (A') (A") (A') (A') (A') (A')
4134	(A") (A") (A') (A') (A') (A") (A') (A') (A") (A')
4135	(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
4136	(A') (A') (A') (A') (A') (A')
4137	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
4138	Requested convergence on MAX density matrix=1.00D-06.
4139	Requested convergence on energy=1.00D-06.
4140	No special actions if energy rises.
4141	SCF Done: E(RB3LYP) = -495.361858122 A.U. after 3 cycles
4142	NFock= 3 Conv=0.64D-08 -V/T= 2.0024
4143	Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
4144	*** Axes restored to original set ***
4145	-------------------------------------------------------------------
4146	Center Atomic Forces (Hartrees/Bohr)
4147	Number Number X Y Z
4148	-------------------------------------------------------------------
4149	1 16 -0.000000231 0.000000000 0.000000104
4150	2 1 -0.000000013 0.000000000 -0.000000095
4151	3 1 0.000000205 -0.000000000 -0.000000033
4152	4 7 0.000000046 0.000000000 0.000000406
4153	5 1 0.000000009 0.000000065 -0.000000165
4154	6 1 0.000000009 -0.000000065 -0.000000165
4155	7 6 0.000000086 -0.000000000 -0.000000078
4156	8 1 -0.000000041 -0.000000000 0.000000219
4157	9 1 -0.000000034 0.000000078 -0.000000097
4158	10 1 -0.000000034 -0.000000078 -0.000000097
4159	-------------------------------------------------------------------
4160	Cartesian Forces: Max 0.000000406 RMS 0.000000121
4161
4162	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
4163	Berny optimization.
4164	Using GEDIIS/GDIIS optimizer.
4165	FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
4166	Internal Forces: Max 0.000000223 RMS 0.000000072
4167	Search for a local minimum.
4168	Step number 17 out of a maximum of 100
4169	All quantities printed in internal units (Hartrees-Bohrs-Radians)
4170	Mixed Optimization -- En-DIIS/RFO-DIIS
4171	Swapping is turned off.
4172	Update second derivatives using D2CorX and points 1 2 3 4 5
4173	6 7 8 9 10
4174	11 12 13 14 15
4175	16 17
4176	DE= 1.48D-11 DEPred=-1.13D-11 R=-1.32D+00
4177	Trust test=-1.32D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02
4178	ITU= -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 1 0
4179	Eigenvalues --- 0.00227 0.00230 0.00652 0.00822 0.00855
4180	Eigenvalues --- 0.01567 0.02236 0.05472 0.05501 0.06385
4181	Eigenvalues --- 0.10209 0.12423 0.13990 0.16000 0.16758
4182	Eigenvalues --- 0.17970 0.24494 0.26636 0.30477 0.34742
4183	Eigenvalues --- 0.34795 0.36351 0.45646 0.46248
4184	En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8
4185	RFO step: Lambda=-9.74525107D-13.
4186	DIIS inversion failure, remove point 10.
4187	DIIS inversion failure, remove point 9.
4188	DIIS inversion failure, remove point 8.
4189	DIIS inversion failure, remove point 7.
4190	DIIS inversion failure, remove point 6.
4191	DIIS inversion failure, remove point 5.
4192	DIIS inversion failure, remove point 4.
4193	DIIS inversion failure, remove point 3.
4194	DIIS inversion failure, remove point 2.
4195	Use linear search instead of GDIIS.
4196	RFO step: Lambda= 0.00000000D+00 EMin= 2.27497423D-03
4197	Skip linear search -- no minimum in search direction.
4198	Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000000
4199	Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
4200	ClnCor: largest displacement from symmetrization is 9.60D-08 for atom 2.
4201	Variable Old X -DE/DX Delta X Delta X Delta X New X
4202	(Linear) (Quad) (Total)
4203	R1 2.57121 -0.00000 0.00000 -0.00000 -0.00000 2.57121
4204	R2 2.53375 0.00000 0.00000 0.00000 0.00000 2.53375
4205	R3 3.94694 -0.00000 0.00000 -0.00000 -0.00000 3.94694
4206	R4 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092
4207	R5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092
4208	R6 2.76997 0.00000 0.00000 -0.00000 -0.00000 2.76997
4209	R7 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856
4210	R8 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854
4211	R9 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854
4212	A1 1.62704 0.00000 0.00000 0.00000 0.00000 1.62704
4213	A2 1.98605 -0.00000 0.00000 -0.00000 -0.00000 1.98605
4214	A3 1.98605 -0.00000 0.00000 -0.00000 -0.00000 1.98605
4215	A4 1.73174 -0.00000 0.00000 -0.00000 -0.00000 1.73174
4216	A5 1.87365 0.00000 0.00000 0.00000 0.00000 1.87365
4217	A6 1.94280 0.00000 0.00000 0.00000 0.00000 1.94280
4218	A7 1.94280 0.00000 0.00000 0.00000 0.00000 1.94280
4219	A8 2.00036 -0.00000 0.00000 -0.00000 -0.00000 2.00036
4220	A9 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422
4221	A10 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422
4222	A11 1.88878 0.00000 0.00000 0.00000 0.00000 1.88878
4223	A12 1.88878 0.00000 0.00000 0.00000 0.00000 1.88878
4224	A13 1.87345 -0.00000 0.00000 -0.00000 -0.00000 1.87345
4225	A14 2.92974 0.00000 0.00000 0.00000 0.00000 2.92974
4226	A15 3.03077 0.00000 0.00000 0.00000 0.00000 3.03077
4227	D1 1.11453 0.00000 0.00000 -0.00000 -0.00000 1.11453
4228	D2 -1.11453 -0.00000 0.00000 0.00000 0.00000 -1.11453
4229	D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
4230	D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159
4231	D5 -1.02089 0.00000 0.00000 0.00000 0.00000 -1.02089
4232	D6 1.02089 -0.00000 0.00000 -0.00000 -0.00000 1.02089
4233	D7 -1.04482 -0.00000 0.00000 -0.00000 -0.00000 -1.04483
4234	D8 1.07588 -0.00000 0.00000 -0.00000 -0.00000 1.07587
4235	D9 3.11766 -0.00000 0.00000 -0.00000 -0.00000 3.11766
4236	D10 1.04482 0.00000 0.00000 0.00000 0.00000 1.04483
4237	D11 -3.11766 0.00000 0.00000 0.00000 0.00000 -3.11766
4238	D12 -1.07588 0.00000 0.00000 0.00000 0.00000 -1.07587
4239	Item Value Threshold Converged?
4240	Maximum Force 0.000000 0.000002 YES
4241	RMS Force 0.000000 0.000001 YES
4242	Maximum Displacement 0.000004 0.000006 YES
4243	RMS Displacement 0.000002 0.000004 YES
4244	Predicted change in Energy=-1.142236D-12
4245	Optimization completed.
4246	-- Stationary point found.
4247	----------------------------
4248	! Optimized Parameters !
4249	! (Angstroms and Degrees) !
4250	-------------------------- --------------------------
4251	! Name Definition Value Derivative Info. !
4252	--------------------------------------------------------------------------------
4253	! R1 R(1,2) 1.3606 -DE/DX = 0.0 !
4254	! R2 R(1,3) 1.3408 -DE/DX = 0.0 !
4255	! R3 R(2,4) 2.0886 -DE/DX = 0.0 !
4256	! R4 R(4,5) 1.0112 -DE/DX = 0.0 !
4257	! R5 R(4,6) 1.0112 -DE/DX = 0.0 !
4258	! R6 R(4,7) 1.4658 -DE/DX = 0.0 !
4259	! R7 R(7,8) 1.0946 -DE/DX = 0.0 !
4260	! R8 R(7,9) 1.0893 -DE/DX = 0.0 !
4261	! R9 R(7,10) 1.0893 -DE/DX = 0.0 !
4262	! A1 A(2,1,3) 93.2224 -DE/DX = 0.0 !
4263	! A2 A(2,4,5) 113.7923 -DE/DX = 0.0 !
4264	! A3 A(2,4,6) 113.7923 -DE/DX = 0.0 !
4265	! A4 A(2,4,7) 99.2213 -DE/DX = 0.0 !
4266	! A5 A(5,4,6) 107.3521 -DE/DX = 0.0 !
4267	! A6 A(5,4,7) 111.3143 -DE/DX = 0.0 !
4268	! A7 A(6,4,7) 111.3143 -DE/DX = 0.0 !
4269	! A8 A(4,7,8) 114.6122 -DE/DX = 0.0 !
4270	! A9 A(4,7,9) 109.1039 -DE/DX = 0.0 !
4271	! A10 A(4,7,10) 109.1039 -DE/DX = 0.0 !
4272	! A11 A(8,7,9) 108.2192 -DE/DX = 0.0 !
4273	! A12 A(8,7,10) 108.2192 -DE/DX = 0.0 !
4274	! A13 A(9,7,10) 107.3407 -DE/DX = 0.0 !
4275	! A14 L(1,2,4,9,-1) 167.8616 -DE/DX = 0.0 !
4276	! A15 L(1,2,4,9,-2) 173.6501 -DE/DX = 0.0 !
4277	! D1 D(3,1,4,5) 63.8577 -DE/DX = 0.0 !
4278	! D2 D(3,1,4,6) -63.8577 -DE/DX = 0.0 !
4279	! D3 D(3,1,4,7) 180.0 -DE/DX = 0.0 !
4280	! D4 D(2,4,7,8) 180.0 -DE/DX = 0.0 !
4281	! D5 D(2,4,7,9) -58.4929 -DE/DX = 0.0 !
4282	! D6 D(2,4,7,10) 58.4929 -DE/DX = 0.0 !
4283	! D7 D(5,4,7,8) -59.8639 -DE/DX = 0.0 !
4284	! D8 D(5,4,7,9) 61.6431 -DE/DX = 0.0 !
4285	! D9 D(5,4,7,10) 178.629 -DE/DX = 0.0 !
4286	! D10 D(6,4,7,8) 59.8639 -DE/DX = 0.0 !
4287	! D11 D(6,4,7,9) -178.629 -DE/DX = 0.0 !
4288	! D12 D(6,4,7,10) -61.6431 -DE/DX = 0.0 !
4289	--------------------------------------------------------------------------------
4290	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
4291
4292	Input orientation:
4293	---------------------------------------------------------------------
4294	Center Atomic Atomic Coordinates (Angstroms)
4295	Number Number Type X Y Z
4296	---------------------------------------------------------------------
4297	1 16 0 0.000251 -0.000000 -0.000709
4298	2 1 0 0.002300 -0.000000 1.359914
4299	3 1 0 1.338819 -0.000000 -0.078094
4300	4 7 0 -0.470911 -0.000000 3.394231
4301	5 1 0 -0.136142 0.814716 3.890941
4302	6 1 0 -0.136142 -0.814716 3.890941
4303	7 6 0 -1.933368 -0.000000 3.295205
4304	8 1 0 -2.455444 -0.000000 4.257317
4305	9 1 0 -2.252731 0.877589 2.734413
4306	10 1 0 -2.252731 -0.877589 2.734413
4307	---------------------------------------------------------------------
4308	Distance matrix (angstroms):
4309	1 2 3 4 5
4310	1 S 0.000000
4311	2 H 1.360625 0.000000
4312	3 H 1.340803 1.963199 0.000000
4313	4 N 3.427478 2.088629 3.915630 0.000000
4314	5 H 3.978355 2.662522 4.311904 1.011214 0.000000
4315	6 H 3.978355 2.662522 4.311904 1.011214 1.629431
4316	7 C 3.821247 2.737182 4.699612 1.465805 2.061233
4317	8 H 4.915406 3.799401 5.761269 2.164090 2.485388
4318	9 H 3.650614 2.782908 4.645384 2.092941 2.412770
4319	10 H 3.650614 2.782908 4.645384 2.092941 2.946422
4320	6 7 8 9 10
4321	6 H 0.000000
4322	7 C 2.061233 0.000000
4323	8 H 2.485388 1.094633 0.000000
4324	9 H 2.946422 1.089332 1.769319 0.000000
4325	10 H 2.412770 1.089332 1.769319 1.755178 0.000000
4326	Stoichiometry CH7NS
4327	Framework group CS[SG(CH3NS),X(H4)]
4328	Deg. of freedom 15
4329	Full point group CS NOp 2
4330	Largest Abelian subgroup CS NOp 2
4331	Largest concise Abelian subgroup CS NOp 2
4332	Standard orientation:
4333	---------------------------------------------------------------------
4334	Center Atomic Atomic Coordinates (Angstroms)
4335	Number Number Type X Y Z
4336	---------------------------------------------------------------------
4337	1 16 0 -1.147187 1.419776 0.000000
4338	2 1 0 0.000000 0.688160 0.000000
4339	3 1 0 -0.490914 2.588989 0.000000
4340	4 7 0 1.458499 -0.806883 0.000000
4341	5 1 0 2.057321 -0.792615 0.814716
4342	6 1 0 2.057321 -0.792615 -0.814716
4343	7 6 0 0.586860 -1.985370 -0.000000
4344	8 1 0 1.115881 -2.943680 -0.000000
4345	9 1 0 -0.057637 -1.952123 0.877589
4346	10 1 0 -0.057637 -1.952123 -0.877589
4347	---------------------------------------------------------------------
4348	Rotational constants (GHZ): 21.2501749 2.3716133 2.1868715
4349
4350	**********************************************************************
4351
4352	Population analysis using the SCF density.
4353
4354	**********************************************************************
4355
4356	Orbital symmetries:
4357	Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
4358	(A") (A') (A') (A') (A") (A') (A') (A")
4359	Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
4360	(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
4361	(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
4362	(A') (A") (A') (A') (A') (A') (A") (A") (A") (A')
4363	(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
4364	(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
4365	(A') (A") (A') (A') (A') (A') (A") (A') (A') (A")
4366	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A')
4367	(A") (A') (A') (A') (A') (A") (A') (A') (A") (A")
4368	(A') (A') (A') (A") (A") (A") (A') (A") (A') (A')
4369	(A") (A') (A') (A") (A') (A') (A") (A') (A') (A")
4370	(A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
4371	(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
4372	(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
4373	(A") (A') (A") (A") (A") (A') (A') (A') (A") (A")
4374	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
4375	(A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
4376	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A")
4377	(A') (A') (A') (A") (A") (A') (A') (A') (A") (A')
4378	(A') (A") (A') (A") (A') (A") (A') (A") (A') (A")
4379	(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
4380	(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
4381	(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
4382	(A") (A') (A") (A") (A') (A') (A") (A') (A') (A')
4383	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A")
4384	(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
4385	(A') (A") (A") (A") (A') (A') (A") (A') (A') (A")
4386	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
4387	(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
4388	(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
4389	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
4390	(A") (A") (A') (A') (A") (A') (A") (A') (A") (A')
4391	(A") (A') (A') (A") (A') (A") (A') (A") (A") (A')
4392	(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
4393	(A") (A') (A') (A') (A") (A") (A') (A") (A") (A')
4394	(A') (A") (A') (A') (A") (A') (A') (A") (A") (A")
4395	(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
4396	(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
4397	(A") (A") (A') (A") (A') (A") (A') (A') (A') (A')
4398	(A") (A") (A') (A') (A') (A") (A') (A') (A") (A')
4399	(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
4400	(A') (A') (A') (A') (A') (A')
4401	The electronic state is 1-A'.
4402	Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20176 -7.91460 -5.87747
4403	Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856
4404	Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712
4405	Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366
4406	Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130
4407	Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564
4408	Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130
4409	Alpha virt. eigenvalues -- 0.14254 0.14759 0.14980 0.16170 0.17405
4410	Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20493 0.20920
4411	Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25820
4412	Alpha virt. eigenvalues -- 0.26403 0.26725 0.27593 0.28350 0.28724
4413	Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31103 0.31607
4414	Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36135
4415	Alpha virt. eigenvalues -- 0.37195 0.37263 0.37496 0.38733 0.39667
4416	Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45302 0.46082
4417	Alpha virt. eigenvalues -- 0.47147 0.47215 0.49503 0.50124 0.50791
4418	Alpha virt. eigenvalues -- 0.51876 0.53226 0.53831 0.56499 0.56911
4419	Alpha virt. eigenvalues -- 0.59944 0.61738 0.62937 0.65539 0.68811
4420	Alpha virt. eigenvalues -- 0.69441 0.69874 0.73503 0.77412 0.78030
4421	Alpha virt. eigenvalues -- 0.80362 0.80968 0.82216 0.83635 0.83731
4422	Alpha virt. eigenvalues -- 0.85169 0.85958 0.88697 0.90391 0.94598
4423	Alpha virt. eigenvalues -- 0.95417 0.95999 0.98571 0.98867 1.00148
4424	Alpha virt. eigenvalues -- 1.02865 1.05445 1.06021 1.06628 1.07960
4425	Alpha virt. eigenvalues -- 1.09222 1.09724 1.10678 1.13121 1.14552
4426	Alpha virt. eigenvalues -- 1.15441 1.16747 1.17043 1.18053 1.19530
4427	Alpha virt. eigenvalues -- 1.20642 1.21979 1.22565 1.25391 1.26203
4428	Alpha virt. eigenvalues -- 1.27905 1.31194 1.31433 1.32167 1.32368
4429	Alpha virt. eigenvalues -- 1.35590 1.37285 1.43630 1.43774 1.44844
4430	Alpha virt. eigenvalues -- 1.46705 1.50586 1.53192 1.56603 1.60803
4431	Alpha virt. eigenvalues -- 1.69292 1.69453 1.77134 1.78466 1.84208
4432	Alpha virt. eigenvalues -- 1.85189 1.89608 1.90912 1.93426 1.98707
4433	Alpha virt. eigenvalues -- 2.00152 2.01364 2.02861 2.07458 2.10332
4434	Alpha virt. eigenvalues -- 2.13796 2.14972 2.16422 2.19650 2.22451
4435	Alpha virt. eigenvalues -- 2.23591 2.26409 2.27800 2.29683 2.30483
4436	Alpha virt. eigenvalues -- 2.32244 2.33711 2.37243 2.38045 2.41732
4437	Alpha virt. eigenvalues -- 2.42306 2.43394 2.47610 2.48430 2.49822
4438	Alpha virt. eigenvalues -- 2.50300 2.54013 2.56024 2.56960 2.57650
4439	Alpha virt. eigenvalues -- 2.62044 2.63040 2.64380 2.68033 2.69171
4440	Alpha virt. eigenvalues -- 2.70539 2.71465 2.74634 2.80156 2.80410
4441	Alpha virt. eigenvalues -- 2.80936 2.82456 2.82477 2.85053 2.88351
4442	Alpha virt. eigenvalues -- 2.88541 2.90573 2.92129 2.92582 2.94418
4443	Alpha virt. eigenvalues -- 2.94438 2.98441 3.00870 3.01513 3.05081
4444	Alpha virt. eigenvalues -- 3.07232 3.08594 3.09636 3.13238 3.14288
4445	Alpha virt. eigenvalues -- 3.14936 3.19254 3.19876 3.22312 3.25467
4446	Alpha virt. eigenvalues -- 3.25994 3.28268 3.31351 3.31580 3.33876
4447	Alpha virt. eigenvalues -- 3.35928 3.38908 3.39468 3.39955 3.45823
4448	Alpha virt. eigenvalues -- 3.46800 3.51369 3.52317 3.52934 3.54102
4449	Alpha virt. eigenvalues -- 3.58288 3.63373 3.69942 3.73583 3.77790
4450	Alpha virt. eigenvalues -- 3.78924 3.79436 3.85497 3.87092 3.89543
4451	Alpha virt. eigenvalues -- 3.96231 3.96467 3.99914 4.03627 4.07543
4452	Alpha virt. eigenvalues -- 4.11800 4.14873 4.16804 4.28990 4.29195
4453	Alpha virt. eigenvalues -- 4.31365 4.37420 4.39379 4.45959 4.53100
4454	Alpha virt. eigenvalues -- 4.70338 5.03443 5.07568 5.16533 5.34674
4455	Alpha virt. eigenvalues -- 5.39258 5.40971 5.48857 5.57346 5.71004
4456	Alpha virt. eigenvalues -- 5.73088 5.80222 5.80644 5.81010 5.82292
4457	Alpha virt. eigenvalues -- 5.82541 5.85157 5.88944 5.91150 5.93636
4458	Alpha virt. eigenvalues -- 5.93711 5.96937 6.00476 6.06833 6.11255
4459	Alpha virt. eigenvalues -- 6.15503 6.16377 6.19347 6.22217 6.23274
4460	Alpha virt. eigenvalues -- 6.24935 6.30946 6.34732 6.34821 6.36569
4461	Alpha virt. eigenvalues -- 6.44417 6.48434 6.49803 6.53104 6.54576
4462	Alpha virt. eigenvalues -- 6.58454 6.59696 6.61021 6.66160 6.71710
4463	Alpha virt. eigenvalues -- 6.72193 6.77432 6.83421 6.85545 6.86094
4464	Alpha virt. eigenvalues -- 6.91974 6.94036 6.97671 7.06375 7.06761
4465	Alpha virt. eigenvalues -- 7.11691 7.14447 7.17123 7.22789 7.24288
4466	Alpha virt. eigenvalues -- 7.24498 7.32309 7.36832 7.37174 7.44775
4467	Alpha virt. eigenvalues -- 7.45735 7.47714 7.47938 7.50735 7.56347
4468	Alpha virt. eigenvalues -- 7.57909 7.59879 7.60311 7.64945 7.74000
4469	Alpha virt. eigenvalues -- 7.75061 7.76935 7.77343 7.78819 7.85361
4470	Alpha virt. eigenvalues -- 7.91695 7.92237 7.94380 7.96745 8.00924
4471	Alpha virt. eigenvalues -- 8.01044 8.01983 8.03348 8.05055 8.06705
4472	Alpha virt. eigenvalues -- 8.07200 8.09572 8.13929 8.16710 8.19947
4473	Alpha virt. eigenvalues -- 8.20369 8.23230 8.23975 8.27779 8.30416
4474	Alpha virt. eigenvalues -- 8.32206 8.34247 8.38228 8.41397 8.42926
4475	Alpha virt. eigenvalues -- 8.45363 8.46127 8.50853 8.52124 8.54773
4476	Alpha virt. eigenvalues -- 8.55900 8.59335 8.61286 8.67139 8.69987
4477	Alpha virt. eigenvalues -- 8.70609 8.76728 8.82918 8.84061 8.85924
4478	Alpha virt. eigenvalues -- 8.86748 8.88105 8.89569 8.89783 8.93154
4479	Alpha virt. eigenvalues -- 8.95784 8.96906 9.01103 9.08583 9.09432
4480	Alpha virt. eigenvalues -- 9.14721 9.15847 9.36649 9.40268 9.43623
4481	Alpha virt. eigenvalues -- 9.53155 9.66000 9.70580 9.71743 9.76957
4482	Alpha virt. eigenvalues -- 9.78681 9.88973 9.89786 9.93624 9.95738
4483	Alpha virt. eigenvalues -- 10.03297 10.07476 10.24941 10.39652 10.40595
4484	Alpha virt. eigenvalues -- 10.47837 10.56291 10.65600 10.70949 10.92213
4485	Alpha virt. eigenvalues -- 11.27464 11.39764 11.67692 11.77339 11.77621
4486	Alpha virt. eigenvalues -- 11.91265 12.02389 12.15281 13.31060 14.64378
4487	Alpha virt. eigenvalues -- 15.14945 24.72508 28.74028 29.02039 29.10877
4488	Alpha virt. eigenvalues -- 29.17017 38.27954 84.14571 148.08787 197.59663
4489	Alpha virt. eigenvalues -- 451.16191
4490	Condensed to atoms (all electrons):
4491	1 2 3 4 5 6
4492	1 S 15.603827 0.316379 0.353865 -0.005051 -0.000566 -0.000566
4493	2 H 0.316379 0.493361 -0.008795 0.058137 -0.005574 -0.005574
4494	3 H 0.353865 -0.008795 0.593928 0.006060 -0.000171 -0.000171
4495	4 N -0.005051 0.058137 0.006060 6.652117 0.300177 0.300177
4496	5 H -0.000566 -0.005574 -0.000171 0.300177 0.576786 0.006096
4497	6 H -0.000566 -0.005574 -0.000171 0.300177 0.006096 0.576786
4498	7 C 0.003510 -0.012502 -0.001021 0.271716 -0.041539 -0.041539
4499	8 H 0.000280 0.001997 0.000023 -0.054422 0.002654 0.002654
4500	9 H 0.001039 -0.000167 0.000073 -0.054247 -0.013980 -0.001244
4501	10 H 0.001039 -0.000167 0.000073 -0.054247 -0.001244 -0.013980
4502	7 8 9 10
4503	1 S 0.003510 0.000280 0.001039 0.001039
4504	2 H -0.012502 0.001997 -0.000167 -0.000167
4505	3 H -0.001021 0.000023 0.000073 0.000073
4506	4 N 0.271716 -0.054422 -0.054247 -0.054247
4507	5 H -0.041539 0.002654 -0.013980 -0.001244
4508	6 H -0.041539 0.002654 -0.001244 -0.013980
4509	7 C 4.611025 0.395908 0.415961 0.415961
4510	8 H 0.395908 0.646770 -0.017099 -0.017099
4511	9 H 0.415961 -0.017099 0.633494 -0.013611
4512	10 H 0.415961 -0.017099 -0.013611 0.633494
4513	Mulliken charges:
4514	1
4515	1 S -0.273756
4516	2 H 0.162905
4517	3 H 0.056135
4518	4 N -0.420417
4519	5 H 0.177360
4520	6 H 0.177360
4521	7 C -0.017480
4522	8 H 0.038333
4523	9 H 0.049780
4524	10 H 0.049780
4525	Sum of Mulliken charges = -0.00000
4526	Mulliken charges with hydrogens summed into heavy atoms:
4527	1
4528	1 S -0.054715
4529	4 N -0.065698
4530	7 C 0.120413
4531	Electronic spatial extent (au): <R**2>= 547.5064
4532	Charge= -0.0000 electrons
4533	Dipole moment (field-independent basis, Debye):
4534	X= 2.5572 Y= -1.6423 Z= -0.0000 Tot= 3.0392
4535	Quadrupole moment (field-independent basis, Debye-Ang):
4536	XX= -27.3998 YY= -26.1109 ZZ= -29.5776
4537	XY= 0.2507 XZ= 0.0000 YZ= -0.0000
4538	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
4539	XX= 0.2963 YY= 1.5852 ZZ= -1.8815
4540	XY= 0.2507 XZ= 0.0000 YZ= -0.0000
4541	Octapole moment (field-independent basis, Debye-Ang**2):
4542	XXX= 15.4151 YYY= 5.8233 ZZZ= -0.0000 XYY= 2.8534
4543	XXY= -5.7372 XXZ= 0.0000 XZZ= 6.7174 YZZ= -5.4238
4544	YYZ= 0.0000 XYZ= -0.0000
4545	Hexadecapole moment (field-independent basis, Debye-Ang**3):
4546	XXXX= -243.0342 YYYY= -421.3209 ZZZZ= -51.2096 XXXY= 115.8767
4547	XXXZ= 0.0000 YYYX= 113.5320 YYYZ= -0.0000 ZZZX= -0.0000
4548	ZZZY= 0.0000 XXYY= -118.6700 XXZZ= -48.0468 YYZZ= -88.5682
4549	XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4405
4550	N-N= 1.020432657847D+02 E-N=-1.377088705063D+03 KE= 4.941817263160D+02
4551	Symmetry A' KE= 4.507244284766D+02
4552	Symmetry A" KE= 4.345729783943D+01
4553	B after Tr= -0.000151 0.000000 0.000017
4554	Rot= 1.000000 -0.000000 -0.000004 0.000000 Ang= -0.00 deg.
4555	Final structure in terms of initial Z-matrix:
4556	S
4557	H,1,B1
4558	H,1,B2,2,A2
4559	N,2,B3,1,A3,3,D3,0
4560	H,4,B4,2,A4,1,D4,0
4561	H,4,B5,5,A5,2,D5,0
4562	C,4,B6,2,A6,1,D6,0
4563	H,7,B7,4,A7,2,D7,0
4564	H,7,B8,4,A8,2,D8,0
4565	H,7,B9,4,A9,2,D9,0
4566	Variables:
4567	B1=1.36062451
4568	B2=1.34080337
4569	A2=93.22238591
4570	B3=2.08862932
4571	A3=166.81873306
4572	D3=180.
4573	B4=1.01121376
4574	A4=113.79234949
4575	D4=-118.29575651
4576	B5=1.01121376
4577	A5=107.35211603
4578	D5=126.84682563
4579	B6=1.46580522
4580	A6=99.22128484
4581	D6=0.
4582	B7=1.09463329
4583	A7=114.61215955
4584	D7=180.
4585	B8=1.08933157
4586	A8=109.10390024
4587	D8=-58.49294184
4588	B9=1.08933157
4589	A9=109.10390024
4590	D9=58.49294184
4591	1\1\GINC-N004\FOpt\RB3LYP\Gen\C1H7N1S1\MGRANERI\14-Sep-2021\0\\#n B3LY
4592	P gen integral=superfine empiricaldispersion=GD3 opt=(vtight,maxcycle=
4593	100) freq=anharmonic symm=loose\\Methylamine-Hydrogen Sulfide Complex,
4594	Conformer 1: B3LYP-D3 Def2-QZVPPD\\0,1\S,0.0002510044,0.,-0.000708701
4595	5\H,0.0023004677,0.,1.35991426\H,1.338819353,0.,-0.0780937318\N,-0.470
4596	9113003,0.,3.3942306187\H,-0.1361422511,0.8147155383,3.8909413365\H,-0
4597	.1361422511,-0.8147155383,3.8909413365\C,-1.9333677643,0.,3.2952052668
4598	\H,-2.4554438482,0.,4.2573167948\H,-2.2527308046,0.8775890145,2.734412
4599	9363\H,-2.2527308046,-0.8775890145,2.7344129363\\Version=ES64L-G16RevA
4600	.03\State=1-A'\HF=-495.3618581\RMSD=6.372e-09\RMSF=1.215e-07\Dipole=-0
4601	.0019912,0.,1.1957041\Quadrupole=1.0694141,-1.3988494,0.3294354,0.,-0.
4602	3569562,0.\PG=CS [SG(C1H3N1S1),X(H4)]\\@
4603
4604
4605	THEREFORE SHALL EVIL COME UPON THEE...
4606	THOU SHALT NOT KNOW FROM WHENCE IT RISETH...
4607	AND MISCHIEF SHALL FALL UPON THEE...
4608	THOU SHALT NOT BE ABLE TO PUT IT OFF...
4609	AND DESOLATION SHALL COME UPON THEE SUDDENLY...
4610	WHICH THOU SHALT NOT KNOW...
4611
4612	ISAIAH 47.11
4613	Job cpu time: 0 days 3 hours 12 minutes 56.5 seconds.
4614	Elapsed time: 0 days 0 hours 17 minutes 15.2 seconds.
4615	File lengths (MBytes): RWF= 119 Int= 0 D2E= 0 Chk= 15 Scr= 1
4616	Normal termination of Gaussian 16 at Tue Sep 14 14:59:07 2021.
4617	Link1: Proceeding to internal job step number 2.
4618	------------------------------------------------------------------
4619	#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq
4620	------------------------------------------------------------------
4621	1/6=100,7=1,10=4,29=7,30=1,38=21,40=1,80=1/1,6,3;
4622	2/12=2,17=4,18=3,40=1/2;
4623	3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=2,71=2,74=-5,75=-7,82=7,116=1,124=31,140=1/1,2,3;
4624	4/5=101,69=2/1;
4625	5/5=2,38=6,98=1/2;
4626	8/6=4,10=90,11=11/1;
4627	11/6=1,8=1,9=11,15=111,16=1/1,2,10;
4628	10/6=1,60=-2/2;
4629	6/7=2,8=2,9=2,10=2,28=1/1;
4630	7/10=1,25=1,71=2/1,2,3,16;
4631	1/6=100,7=1,38=20,80=1/6(3);
4632	7/8=1,25=202,44=-1,71=1,92=10/16,17;
4633	1/6=100,7=1,10=4,30=1,38=20,80=1/3;
4634	99//99;
4635	3/5=7,6=1,11=2,14=-2,25=1,30=1,70=5,71=2,74=-5,75=-7,82=7,116=1,124=31,140=1/1,2,3;
4636	4/5=5,16=3,69=2/1;
4637	5/5=2,38=5,98=1/2;
4638	8/6=4,10=90,11=11/1;
4639	11/6=1,8=1,9=11,15=111,16=1/1,2,10;
4640	10/6=1,60=-2/2;
4641	6/7=2,8=2,9=2,10=2,28=1/1;
4642	7/7=1,10=1,25=1,71=1/1,2,3,16;
4643	1/6=100,7=1,38=20,80=1/6(-8);
4644	7/8=1,25=202,44=-1,71=1,92=10/16,17;
4645	1/6=100,7=1,10=4,30=1,38=20,80=1/3;
4646	99//99;
4647	Structure from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
4648	----------------------------------------------------------------------
4649	Methylamine-Hydrogen Sulfide Complex, Conformer 1: B3LYP-D3 Def2-QZVPP
4650	D
4651	----------------------------------------------------------------------
4652	Charge = 0 Multiplicity = 1
4653	Redundant internal coordinates found in file. (old form).
4654	S,0,0.0002510044,0.,-0.0007087015
4655	H,0,0.0023004677,0.,1.35991426
4656	H,0,1.338819353,0.,-0.0780937318
4657	N,0,-0.4709113003,0.,3.3942306187
4658	H,0,-0.1361422511,0.8147155383,3.8909413365
4659	H,0,-0.1361422511,-0.8147155383,3.8909413365
4660	C,0,-1.9333677643,0.,3.2952052668
4661	H,0,-2.4554438482,0.,4.2573167948
4662	H,0,-2.2527308046,0.8775890145,2.7344129363
4663	H,0,-2.2527308046,-0.8775890145,2.7344129363
4664	Recover connectivity data from disk.
4665	Numerical evaluation of third derivatives.
4666	Nuclear step= 0.010000 Angstroms, electric field step= 0.000333 atomic units, NStep=1.
4667
4668	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
4669	Berny optimization.
4670	Initialization pass.
4671	----------------------------
4672	! Initial Parameters !
4673	! (Angstroms and Degrees) !
4674	-------------------------- --------------------------
4675	! Name Definition Value Derivative Info. !
4676	--------------------------------------------------------------------------------
4677	! R1 R(1,2) 1.3606 calculate D2E/DX2 analytically !
4678	! R2 R(1,3) 1.3408 calculate D2E/DX2 analytically !
4679	! R3 R(2,4) 2.0886 calculate D2E/DX2 analytically !
4680	! R4 R(4,5) 1.0112 calculate D2E/DX2 analytically !
4681	! R5 R(4,6) 1.0112 calculate D2E/DX2 analytically !
4682	! R6 R(4,7) 1.4658 calculate D2E/DX2 analytically !
4683	! R7 R(7,8) 1.0946 calculate D2E/DX2 analytically !
4684	! R8 R(7,9) 1.0893 calculate D2E/DX2 analytically !
4685	! R9 R(7,10) 1.0893 calculate D2E/DX2 analytically !
4686	! A1 A(2,1,3) 93.2224 calculate D2E/DX2 analytically !
4687	! A2 A(2,4,5) 113.7923 calculate D2E/DX2 analytically !
4688	! A3 A(2,4,6) 113.7923 calculate D2E/DX2 analytically !
4689	! A4 A(2,4,7) 99.2213 calculate D2E/DX2 analytically !
4690	! A5 A(5,4,6) 107.3521 calculate D2E/DX2 analytically !
4691	! A6 A(5,4,7) 111.3143 calculate D2E/DX2 analytically !
4692	! A7 A(6,4,7) 111.3143 calculate D2E/DX2 analytically !
4693	! A8 A(4,7,8) 114.6122 calculate D2E/DX2 analytically !
4694	! A9 A(4,7,9) 109.1039 calculate D2E/DX2 analytically !
4695	! A10 A(4,7,10) 109.1039 calculate D2E/DX2 analytically !
4696	! A11 A(8,7,9) 108.2192 calculate D2E/DX2 analytically !
4697	! A12 A(8,7,10) 108.2192 calculate D2E/DX2 analytically !
4698	! A13 A(9,7,10) 107.3407 calculate D2E/DX2 analytically !
4699	! A14 L(1,2,4,9,-1) 167.8616 calculate D2E/DX2 analytically !
4700	! A15 L(1,2,4,9,-2) 173.6501 calculate D2E/DX2 analytically !
4701	! D1 D(3,1,4,5) 63.8577 calculate D2E/DX2 analytically !
4702	! D2 D(3,1,4,6) -63.8577 calculate D2E/DX2 analytically !
4703	! D3 D(3,1,4,7) 180.0 calculate D2E/DX2 analytically !
4704	! D4 D(2,4,7,8) 180.0 calculate D2E/DX2 analytically !
4705	! D5 D(2,4,7,9) -58.4929 calculate D2E/DX2 analytically !
4706	! D6 D(2,4,7,10) 58.4929 calculate D2E/DX2 analytically !
4707	! D7 D(5,4,7,8) -59.8639 calculate D2E/DX2 analytically !
4708	! D8 D(5,4,7,9) 61.6431 calculate D2E/DX2 analytically !
4709	! D9 D(5,4,7,10) 178.629 calculate D2E/DX2 analytically !
4710	! D10 D(6,4,7,8) 59.8639 calculate D2E/DX2 analytically !
4711	! D11 D(6,4,7,9) -178.629 calculate D2E/DX2 analytically !
4712	! D12 D(6,4,7,10) -61.6431 calculate D2E/DX2 analytically !
4713	--------------------------------------------------------------------------------
4714	Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
4715	Number of steps in this run= 2 maximum allowed number of steps= 2.
4716	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
4717
4718	Input orientation:
4719	---------------------------------------------------------------------
4720	Center Atomic Atomic Coordinates (Angstroms)
4721	Number Number Type X Y Z
4722	---------------------------------------------------------------------
4723	1 16 0 0.000251 -0.000000 -0.000709
4724	2 1 0 0.002300 -0.000000 1.359914
4725	3 1 0 1.338819 -0.000000 -0.078094
4726	4 7 0 -0.470911 -0.000000 3.394231
4727	5 1 0 -0.136142 0.814716 3.890941
4728	6 1 0 -0.136142 -0.814716 3.890941
4729	7 6 0 -1.933368 -0.000000 3.295205
4730	8 1 0 -2.455444 -0.000000 4.257317
4731	9 1 0 -2.252731 0.877589 2.734413
4732	10 1 0 -2.252731 -0.877589 2.734413
4733	---------------------------------------------------------------------
4734	Distance matrix (angstroms):
4735	1 2 3 4 5
4736	1 S 0.000000
4737	2 H 1.360625 0.000000
4738	3 H 1.340803 1.963199 0.000000
4739	4 N 3.427478 2.088629 3.915630 0.000000
4740	5 H 3.978355 2.662522 4.311904 1.011214 0.000000
4741	6 H 3.978355 2.662522 4.311904 1.011214 1.629431
4742	7 C 3.821247 2.737182 4.699612 1.465805 2.061233
4743	8 H 4.915406 3.799401 5.761269 2.164090 2.485388
4744	9 H 3.650614 2.782908 4.645384 2.092941 2.412770
4745	10 H 3.650614 2.782908 4.645384 2.092941 2.946422
4746	6 7 8 9 10
4747	6 H 0.000000
4748	7 C 2.061233 0.000000
4749	8 H 2.485388 1.094633 0.000000
4750	9 H 2.946422 1.089332 1.769319 0.000000
4751	10 H 2.412770 1.089332 1.769319 1.755178 0.000000
4752	Stoichiometry CH7NS
4753	Framework group CS[SG(CH3NS),X(H4)]
4754	Deg. of freedom 15
4755	Full point group CS NOp 2
4756	Largest Abelian subgroup CS NOp 2
4757	Largest concise Abelian subgroup CS NOp 2
4758	Standard orientation:
4759	---------------------------------------------------------------------
4760	Center Atomic Atomic Coordinates (Angstroms)
4761	Number Number Type X Y Z
4762	---------------------------------------------------------------------
4763	1 16 0 -1.147187 1.419776 0.000000
4764	2 1 0 0.000000 0.688160 -0.000000
4765	3 1 0 -0.490914 2.588989 -0.000000
4766	4 7 0 1.458499 -0.806883 -0.000000
4767	5 1 0 2.057321 -0.792615 0.814716
4768	6 1 0 2.057321 -0.792615 -0.814716
4769	7 6 0 0.586860 -1.985370 0.000000
4770	8 1 0 1.115881 -2.943680 -0.000000
4771	9 1 0 -0.057637 -1.952123 0.877589
4772	10 1 0 -0.057637 -1.952123 -0.877589
4773	---------------------------------------------------------------------
4774	Rotational constants (GHZ): 21.2501749 2.3716133 2.1868715
4775	Basis read from chk: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" (5D, 7F)
4776	There are 325 symmetry adapted cartesian basis functions of A' symmetry.
4777	There are 195 symmetry adapted cartesian basis functions of A" symmetry.
4778	There are 266 symmetry adapted basis functions of A' symmetry.
4779	There are 170 symmetry adapted basis functions of A" symmetry.
4780	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
4781	18 alpha electrons 18 beta electrons
4782	nuclear repulsion energy 102.0474219655 Hartrees.
4783	NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F
4784	Integral buffers will be 131072 words long.
4785	Raffenetti 2 integral format.
4786	Two-electron integral symmetry is turned on.
4787	Nuclear repulsion after empirical dispersion term = 102.0432657847 Hartrees.
4788	One-electron integrals computed using PRISM.
4789	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170
4790	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169
4791	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
4792	B after Tr= -0.000000 0.000000 0.000000
4793	Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg.
4794	Initial guess orbital symmetries:
4795	Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
4796	(A") (A') (A') (A') (A") (A') (A') (A")
4797	Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
4798	(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
4799	(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
4800	(A') (A") (A') (A') (A') (A') (A") (A") (A") (A')
4801	(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
4802	(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
4803	(A') (A") (A') (A') (A') (A') (A") (A') (A') (A")
4804	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A')
4805	(A") (A') (A') (A') (A') (A") (A') (A') (A") (A")
4806	(A') (A') (A') (A") (A") (A") (A') (A") (A') (A')
4807	(A") (A') (A') (A") (A') (A') (A") (A') (A') (A")
4808	(A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
4809	(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
4810	(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
4811	(A") (A') (A") (A") (A") (A') (A') (A') (A") (A")
4812	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
4813	(A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
4814	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A")
4815	(A') (A') (A') (A") (A") (A') (A') (A') (A") (A')
4816	(A') (A") (A') (A") (A') (A") (A') (A") (A') (A")
4817	(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
4818	(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
4819	(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
4820	(A") (A') (A") (A") (A') (A') (A") (A') (A') (A')
4821	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A")
4822	(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
4823	(A') (A") (A") (A") (A') (A') (A") (A') (A') (A")
4824	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
4825	(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
4826	(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
4827	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
4828	(A") (A") (A') (A') (A") (A') (A") (A') (A") (A')
4829	(A") (A') (A') (A") (A') (A") (A') (A") (A") (A')
4830	(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
4831	(A") (A') (A') (A') (A") (A") (A') (A") (A") (A')
4832	(A') (A") (A') (A') (A") (A') (A') (A") (A") (A")
4833	(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
4834	(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
4835	(A") (A") (A') (A") (A') (A") (A') (A') (A') (A')
4836	(A") (A") (A') (A') (A') (A") (A') (A') (A") (A')
4837	(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
4838	(A') (A') (A') (A') (A') (A')
4839	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
4840	Requested convergence on MAX density matrix=1.00D-06.
4841	Requested convergence on energy=1.00D-06.
4842	No special actions if energy rises.
4843	SCF Done: E(RB3LYP) = -495.361858122 A.U. after 1 cycles
4844	NFock= 1 Conv=0.13D-08 -V/T= 2.0024
4845	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
4846	Range of M.O.s used for correlation: 1 434
4847	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
4848	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
4849
4850	**** Warning!!: The largest alpha MO coefficient is 0.44393605D+02
4851
4852	Symmetrizing basis deriv contribution to polar:
4853	IMax=3 JMax=2 DiffMx= 0.00D+00
4854	G2DrvN: will do 11 centers at a time, making 1 passes.
4855	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
4856	End of G2Drv F.D. properties file 721 does not exist.
4857	End of G2Drv F.D. properties file 722 does not exist.
4858	End of G2Drv F.D. properties file 788 does not exist.
4859	IDoAtm=1111111111
4860	Differentiating once with respect to electric field.
4861	with respect to dipole field.
4862	Differentiating once with respect to nuclear coordinates.
4863	CalDSu exits because no D1Ps are significant.
4864	There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27.
4865	27 vectors produced by pass 0 Test12= 2.77D-14 3.70D-09 XBig12= 4.27D+01 1.86D+00.
4866	AX will form 27 AO Fock derivatives at one time.
4867	27 vectors produced by pass 1 Test12= 2.77D-14 3.70D-09 XBig12= 4.64D+00 6.87D-01.
4868	27 vectors produced by pass 2 Test12= 2.77D-14 3.70D-09 XBig12= 1.29D-01 6.46D-02.
4869	27 vectors produced by pass 3 Test12= 2.77D-14 3.70D-09 XBig12= 4.90D-04 4.45D-03.
4870	27 vectors produced by pass 4 Test12= 2.77D-14 3.70D-09 XBig12= 1.80D-06 1.99D-04.
4871	19 vectors produced by pass 5 Test12= 2.77D-14 3.70D-09 XBig12= 2.92D-09 8.40D-06.
4872	4 vectors produced by pass 6 Test12= 2.77D-14 3.70D-09 XBig12= 2.63D-12 2.38D-07.
4873	3 vectors produced by pass 7 Test12= 2.77D-14 3.70D-09 XBig12= 2.67D-15 8.06D-09.
4874	InvSVY: IOpt=1 It= 1 EMax= 6.22D-15
4875	Solved reduced A of dimension 161 with 27 vectors.
4876	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
4877	End of Minotr F.D. properties file 721 does not exist.
4878	End of Minotr F.D. properties file 722 does not exist.
4879	End of Minotr F.D. properties file 788 does not exist.
4880
4881	**********************************************************************
4882
4883	Population analysis using the SCF density.
4884
4885	**********************************************************************
4886
4887	Orbital symmetries:
4888	Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
4889	(A") (A') (A') (A') (A") (A') (A') (A")
4890	Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
4891	(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
4892	(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
4893	(A') (A") (A') (A') (A') (A') (A") (A") (A") (A')
4894	(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
4895	(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
4896	(A') (A") (A') (A') (A') (A') (A") (A') (A') (A")
4897	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A')
4898	(A") (A') (A') (A') (A') (A") (A') (A') (A") (A")
4899	(A') (A') (A') (A") (A") (A") (A') (A") (A') (A')
4900	(A") (A') (A') (A") (A') (A') (A") (A') (A') (A")
4901	(A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
4902	(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
4903	(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
4904	(A") (A') (A") (A") (A") (A') (A') (A') (A") (A")
4905	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
4906	(A') (A') (A') (A") (A') (A') (A') (A") (A') (A")
4907	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A")
4908	(A') (A') (A') (A") (A") (A') (A') (A') (A") (A')
4909	(A') (A") (A') (A") (A') (A") (A') (A") (A') (A")
4910	(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
4911	(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
4912	(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
4913	(A") (A') (A") (A") (A') (A') (A") (A') (A') (A')
4914	(A') (A') (A') (A") (A') (A") (A") (A') (A") (A")
4915	(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
4916	(A') (A") (A") (A") (A') (A') (A") (A') (A') (A")
4917	(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
4918	(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
4919	(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
4920	(A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
4921	(A") (A") (A') (A') (A") (A') (A") (A') (A") (A')
4922	(A") (A') (A') (A") (A') (A") (A') (A") (A") (A')
4923	(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
4924	(A") (A') (A') (A') (A") (A") (A') (A") (A") (A')
4925	(A') (A") (A') (A') (A") (A') (A') (A") (A") (A")
4926	(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
4927	(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
4928	(A") (A") (A') (A") (A') (A") (A') (A') (A') (A')
4929	(A") (A") (A') (A') (A') (A") (A') (A') (A") (A')
4930	(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
4931	(A') (A') (A') (A') (A') (A')
4932	The electronic state is 1-A'.
4933	Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20176 -7.91460 -5.87747
4934	Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856
4935	Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712
4936	Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366
4937	Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130
4938	Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564
4939	Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130
4940	Alpha virt. eigenvalues -- 0.14254 0.14759 0.14980 0.16170 0.17405
4941	Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20493 0.20920
4942	Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25820
4943	Alpha virt. eigenvalues -- 0.26403 0.26725 0.27593 0.28350 0.28724
4944	Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31103 0.31607
4945	Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36135
4946	Alpha virt. eigenvalues -- 0.37195 0.37263 0.37496 0.38733 0.39667
4947	Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45302 0.46082
4948	Alpha virt. eigenvalues -- 0.47147 0.47215 0.49503 0.50124 0.50791
4949	Alpha virt. eigenvalues -- 0.51876 0.53226 0.53831 0.56499 0.56911
4950	Alpha virt. eigenvalues -- 0.59944 0.61738 0.62937 0.65539 0.68811
4951	Alpha virt. eigenvalues -- 0.69442 0.69874 0.73503 0.77412 0.78030
4952	Alpha virt. eigenvalues -- 0.80362 0.80968 0.82216 0.83635 0.83731
4953	Alpha virt. eigenvalues -- 0.85169 0.85958 0.88697 0.90391 0.94598
4954	Alpha virt. eigenvalues -- 0.95417 0.95999 0.98571 0.98867 1.00148
4955	Alpha virt. eigenvalues -- 1.02865 1.05445 1.06021 1.06628 1.07960
4956	Alpha virt. eigenvalues -- 1.09222 1.09724 1.10678 1.13121 1.14552
4957	Alpha virt. eigenvalues -- 1.15441 1.16747 1.17043 1.18053 1.19530
4958	Alpha virt. eigenvalues -- 1.20642 1.21979 1.22565 1.25391 1.26203
4959	Alpha virt. eigenvalues -- 1.27905 1.31194 1.31433 1.32167 1.32368
4960	Alpha virt. eigenvalues -- 1.35590 1.37285 1.43630 1.43774 1.44844
4961	Alpha virt. eigenvalues -- 1.46705 1.50586 1.53192 1.56603 1.60803
4962	Alpha virt. eigenvalues -- 1.69292 1.69453 1.77134 1.78466 1.84208
4963	Alpha virt. eigenvalues -- 1.85189 1.89608 1.90912 1.93426 1.98707
4964	Alpha virt. eigenvalues -- 2.00152 2.01364 2.02861 2.07458 2.10332
4965	Alpha virt. eigenvalues -- 2.13796 2.14972 2.16422 2.19650 2.22451
4966	Alpha virt. eigenvalues -- 2.23591 2.26409 2.27800 2.29683 2.30483
4967	Alpha virt. eigenvalues -- 2.32244 2.33711 2.37243 2.38045 2.41732
4968	Alpha virt. eigenvalues -- 2.42306 2.43394 2.47610 2.48430 2.49822
4969	Alpha virt. eigenvalues -- 2.50300 2.54013 2.56024 2.56960 2.57650
4970	Alpha virt. eigenvalues -- 2.62044 2.63040 2.64380 2.68033 2.69171
4971	Alpha virt. eigenvalues -- 2.70539 2.71465 2.74634 2.80156 2.80410
4972	Alpha virt. eigenvalues -- 2.80936 2.82456 2.82477 2.85053 2.88351
4973	Alpha virt. eigenvalues -- 2.88541 2.90573 2.92129 2.92582 2.94418
4974	Alpha virt. eigenvalues -- 2.94438 2.98441 3.00870 3.01513 3.05081
4975	Alpha virt. eigenvalues -- 3.07232 3.08594 3.09636 3.13238 3.14288
4976	Alpha virt. eigenvalues -- 3.14936 3.19254 3.19876 3.22312 3.25467
4977	Alpha virt. eigenvalues -- 3.25994 3.28268 3.31351 3.31580 3.33876
4978	Alpha virt. eigenvalues -- 3.35928 3.38908 3.39468 3.39955 3.45823
4979	Alpha virt. eigenvalues -- 3.46800 3.51369 3.52317 3.52934 3.54102
4980	Alpha virt. eigenvalues -- 3.58288 3.63373 3.69942 3.73583 3.77790
4981	Alpha virt. eigenvalues -- 3.78924 3.79436 3.85497 3.87092 3.89543
4982	Alpha virt. eigenvalues -- 3.96231 3.96467 3.99914 4.03627 4.07543
4983	Alpha virt. eigenvalues -- 4.11800 4.14873 4.16804 4.28990 4.29195
4984	Alpha virt. eigenvalues -- 4.31365 4.37420 4.39379 4.45959 4.53100
4985	Alpha virt. eigenvalues -- 4.70338 5.03443 5.07568 5.16533 5.34674
4986	Alpha virt. eigenvalues -- 5.39258 5.40971 5.48857 5.57346 5.71004
4987	Alpha virt. eigenvalues -- 5.73088 5.80222 5.80644 5.81010 5.82292
4988	Alpha virt. eigenvalues -- 5.82541 5.85157 5.88944 5.91150 5.93636
4989	Alpha virt. eigenvalues -- 5.93711 5.96937 6.00476 6.06833 6.11255
4990	Alpha virt. eigenvalues -- 6.15503 6.16377 6.19347 6.22217 6.23274
4991	Alpha virt. eigenvalues -- 6.24935 6.30946 6.34732 6.34821 6.36569
4992	Alpha virt. eigenvalues -- 6.44417 6.48434 6.49803 6.53104 6.54576
4993	Alpha virt. eigenvalues -- 6.58454 6.59696 6.61021 6.66160 6.71710
4994	Alpha virt. eigenvalues -- 6.72193 6.77432 6.83421 6.85545 6.86094
4995	Alpha virt. eigenvalues -- 6.91974 6.94036 6.97671 7.06375 7.06761
4996	Alpha virt. eigenvalues -- 7.11691 7.14447 7.17123 7.22789 7.24288
4997	Alpha virt. eigenvalues -- 7.24498 7.32309 7.36832 7.37174 7.44775
4998	Alpha virt. eigenvalues -- 7.45735 7.47714 7.47938 7.50735 7.56347
4999	Alpha virt. eigenvalues -- 7.57909 7.59879 7.60311 7.64945 7.74000
5000	Alpha virt. eigenvalues -- 7.75061 7.76935 7.77343 7.78819 7.85361
5001	Alpha virt. eigenvalues -- 7.91695 7.92237 7.94380 7.96745 8.00924
5002	Alpha virt. eigenvalues -- 8.01044 8.01983 8.03348 8.05055 8.06705
5003	Alpha virt. eigenvalues -- 8.07201 8.09572 8.13929 8.16710 8.19947
5004	Alpha virt. eigenvalues -- 8.20369 8.23230 8.23975 8.27779 8.30416
5005	Alpha virt. eigenvalues -- 8.32206 8.34247 8.38228 8.41397 8.42926
5006	Alpha virt. eigenvalues -- 8.45363 8.46127 8.50853 8.52124 8.54773
5007	Alpha virt. eigenvalues -- 8.55900 8.59335 8.61286 8.67139 8.69987
5008	Alpha virt. eigenvalues -- 8.70609 8.76728 8.82918 8.84061 8.85924
5009	Alpha virt. eigenvalues -- 8.86748 8.88105 8.89569 8.89783 8.93154
5010	Alpha virt. eigenvalues -- 8.95784 8.96906 9.01103 9.08583 9.09432
5011	Alpha virt. eigenvalues -- 9.14721 9.15847 9.36649 9.40268 9.43623
5012	Alpha virt. eigenvalues -- 9.53155 9.66000 9.70580 9.71743 9.76957
5013	Alpha virt. eigenvalues -- 9.78681 9.88973 9.89786 9.93624 9.95738
5014	Alpha virt. eigenvalues -- 10.03297 10.07476 10.24941 10.39652 10.40595
5015	Alpha virt. eigenvalues -- 10.47837 10.56291 10.65600 10.70949 10.92213
5016	Alpha virt. eigenvalues -- 11.27464 11.39764 11.67692 11.77339 11.77621
5017	Alpha virt. eigenvalues -- 11.91265 12.02389 12.15281 13.31060 14.64378
5018	Alpha virt. eigenvalues -- 15.14945 24.72508 28.74028 29.02039 29.10877
5019	Alpha virt. eigenvalues -- 29.17017 38.27954 84.14571 148.08787 197.59663
5020	Alpha virt. eigenvalues -- 451.16191
5021	Condensed to atoms (all electrons):
5022	1 2 3 4 5 6
5023	1 S 15.603827 0.316379 0.353865 -0.005051 -0.000566 -0.000566
5024	2 H 0.316379 0.493361 -0.008795 0.058137 -0.005574 -0.005574
5025	3 H 0.353865 -0.008795 0.593929 0.006060 -0.000171 -0.000171
5026	4 N -0.005051 0.058137 0.006060 6.652116 0.300177 0.300177
5027	5 H -0.000566 -0.005574 -0.000171 0.300177 0.576786 0.006096
5028	6 H -0.000566 -0.005574 -0.000171 0.300177 0.006096 0.576786
5029	7 C 0.003510 -0.012502 -0.001021 0.271716 -0.041539 -0.041539
5030	8 H 0.000280 0.001997 0.000023 -0.054422 0.002654 0.002654
5031	9 H 0.001039 -0.000167 0.000073 -0.054246 -0.013980 -0.001244
5032	10 H 0.001039 -0.000167 0.000073 -0.054246 -0.001244 -0.013980
5033	7 8 9 10
5034	1 S 0.003510 0.000280 0.001039 0.001039
5035	2 H -0.012502 0.001997 -0.000167 -0.000167
5036	3 H -0.001021 0.000023 0.000073 0.000073
5037	4 N 0.271716 -0.054422 -0.054246 -0.054246
5038	5 H -0.041539 0.002654 -0.013980 -0.001244
5039	6 H -0.041539 0.002654 -0.001244 -0.013980
5040	7 C 4.611026 0.395908 0.415961 0.415961
5041	8 H 0.395908 0.646770 -0.017099 -0.017099
5042	9 H 0.415961 -0.017099 0.633494 -0.013611
5043	10 H 0.415961 -0.017099 -0.013611 0.633494
5044	Mulliken charges:
5045	1
5046	1 S -0.273756
5047	2 H 0.162905
5048	3 H 0.056135
5049	4 N -0.420416
5050	5 H 0.177359
5051	6 H 0.177359
5052	7 C -0.017481
5053	8 H 0.038333
5054	9 H 0.049781
5055	10 H 0.049781
5056	Sum of Mulliken charges = -0.00000
5057	Mulliken charges with hydrogens summed into heavy atoms:
5058	1
5059	1 S -0.054715
5060	4 N -0.065697
5061	7 C 0.120412
5062	APT charges:
5063	1
5064	1 S -0.270249
5065	2 H 0.275507
5066	3 H 0.036167
5067	4 N -0.504865
5068	5 H 0.123257
5069	6 H 0.123257
5070	7 C 0.297766
5071	8 H -0.065662
5072	9 H -0.007590
5073	10 H -0.007590
5074	Sum of APT charges = 0.00000
5075	APT charges with hydrogens summed into heavy atoms:
5076	1
5077	1 S 0.041426
5078	4 N -0.258351
5079	7 C 0.216925
5080	Electronic spatial extent (au): <R**2>= 547.5064
5081	Charge= 0.0000 electrons
5082	Dipole moment (field-independent basis, Debye):
5083	X= 2.5572 Y= -1.6423 Z= 0.0000 Tot= 3.0392
5084	Quadrupole moment (field-independent basis, Debye-Ang):
5085	XX= -27.3998 YY= -26.1109 ZZ= -29.5776
5086	XY= 0.2507 XZ= 0.0000 YZ= 0.0000
5087	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
5088	XX= 0.2963 YY= 1.5852 ZZ= -1.8815
5089	XY= 0.2507 XZ= 0.0000 YZ= 0.0000
5090	Octapole moment (field-independent basis, Debye-Ang**2):
5091	XXX= 15.4151 YYY= 5.8233 ZZZ= -0.0000 XYY= 2.8534
5092	XXY= -5.7373 XXZ= 0.0000 XZZ= 6.7174 YZZ= -5.4238
5093	YYZ= -0.0000 XYZ= -0.0000
5094	Hexadecapole moment (field-independent basis, Debye-Ang**3):
5095	XXXX= -243.0342 YYYY= -421.3211 ZZZZ= -51.2096 XXXY= 115.8767
5096	XXXZ= 0.0000 YYYX= 113.5321 YYYZ= 0.0000 ZZZX= 0.0000
5097	ZZZY= -0.0000 XXYY= -118.6700 XXZZ= -48.0468 YYZZ= -88.5682
5098	XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 41.4405
5099	N-N= 1.020432657847D+02 E-N=-1.377088699540D+03 KE= 4.941817241147D+02
5100	Symmetry A' KE= 4.507244267712D+02
5101	Symmetry A" KE= 4.345729734344D+01
5102	Exact polarizability: 54.038 -5.366 58.990 -0.000 0.000 48.330
5103	Approx polarizability: 73.939 -2.917 76.520 0.000 -0.000 67.520
5104	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
5105	Full mass-weighted force constant matrix:
5106	Low frequencies --- -1.8011 -0.5047 -0.0045 -0.0023 -0.0022 4.7496
5107	Low frequencies --- 45.8473 45.9051 66.0959
5108	Diagonal vibrational polarizability:
5109	35.3962448 21.2940378 170.7617503
5110	Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
5111	activities (A**4/AMU), depolarization ratios for plane and unpolarized
5112	incident light, reduced masses (AMU), force constants (mDyne/A),
5113	and normal coordinates:
5114	1 2 3
5115	A" A' A"
5116	Frequencies -- 45.8286 45.8473 66.0945
5117	Red. masses -- 1.0784 3.0858 1.0648
5118	Frc consts -- 0.0013 0.0038 0.0027
5119	IR Inten -- 12.6689 1.7689 0.5057
5120	Atom AN X Y Z X Y Z X Y Z
5121	1 16 -0.00 0.00 -0.03 0.04 -0.14 -0.00 0.00 -0.00 0.03
5122	2 1 -0.00 -0.00 -0.07 0.20 0.10 -0.00 0.00 0.00 -0.18
5123	3 1 0.00 -0.00 0.96 -0.21 0.00 0.00 -0.00 0.00 -0.23
5124	4 7 -0.00 -0.00 -0.05 0.12 0.03 -0.00 0.00 0.00 -0.05
5125	5 1 -0.02 0.08 -0.03 0.12 -0.13 0.00 -0.23 0.19 0.12
5126	6 1 0.02 -0.08 -0.03 0.12 -0.13 -0.00 0.23 -0.19 0.12
5127	7 6 0.00 -0.00 0.04 -0.20 0.27 0.00 -0.00 0.00 -0.01
5128	8 1 0.00 -0.00 0.18 -0.47 0.12 0.00 -0.00 0.00 0.48
5129	9 1 -0.05 0.10 0.00 -0.20 0.44 -0.00 -0.32 0.27 -0.25
5130	10 1 0.05 -0.10 0.00 -0.19 0.44 0.00 0.32 -0.27 -0.25
5131	4 5 6
5132	A' A' A"
5133	Frequencies -- 141.6591 295.4042 304.0142
5134	Red. masses -- 4.0495 1.0719 1.0206
5135	Frc consts -- 0.0479 0.0551 0.0556
5136	IR Inten -- 15.8568 13.4310 12.0799
5137	Atom AN X Y Z X Y Z X Y Z
5138	1 16 -0.14 0.12 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.01
5139	2 1 -0.08 0.26 0.00 -0.36 -0.52 0.00 0.00 0.00 0.39
5140	3 1 -0.28 0.19 0.00 0.66 -0.37 -0.00 -0.00 0.00 -0.01
5141	4 7 0.31 -0.24 0.00 0.04 0.00 0.00 -0.00 0.00 0.03
5142	5 1 0.31 -0.39 -0.00 0.04 -0.00 0.00 0.38 -0.28 -0.24
5143	6 1 0.31 -0.39 0.00 0.04 -0.00 -0.00 -0.38 0.28 -0.24
5144	7 6 0.02 -0.02 0.00 -0.01 0.04 0.00 0.00 -0.00 0.00
5145	8 1 -0.22 -0.16 -0.00 -0.06 0.01 0.00 0.00 -0.00 0.27
5146	9 1 0.03 0.14 -0.00 -0.01 0.08 -0.00 -0.23 0.13 -0.17
5147	10 1 0.03 0.14 0.00 -0.01 0.08 0.00 0.23 -0.13 -0.17
5148	7 8 9
5149	A" A' A"
5150	Frequencies -- 515.5817 850.0377 982.6809
5151	Red. masses -- 1.0532 1.2335 1.0478
5152	Frc consts -- 0.1650 0.5251 0.5962
5153	IR Inten -- 16.1942 133.3509 0.3061
5154	Atom AN X Y Z X Y Z X Y Z
5155	1 16 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00
5156	2 1 0.00 0.00 0.91 0.00 -0.01 -0.00 0.00 0.00 0.03
5157	3 1 -0.00 0.00 -0.01 -0.05 0.03 0.00 -0.00 0.00 0.00
5158	4 7 0.00 0.00 -0.06 0.01 -0.13 -0.00 0.00 0.00 0.01
5159	5 1 -0.21 0.16 0.10 -0.19 0.61 0.10 0.17 0.43 -0.13
5160	6 1 0.21 -0.16 0.10 -0.19 0.61 -0.10 -0.17 -0.43 -0.13
5161	7 6 -0.00 -0.00 0.00 0.03 0.02 -0.00 -0.00 -0.00 0.06
5162	8 1 0.00 0.00 0.00 -0.23 -0.13 0.00 -0.00 -0.00 -0.26
5163	9 1 0.06 0.02 0.04 0.01 0.18 -0.02 -0.30 -0.34 -0.15
5164	10 1 -0.06 -0.02 0.04 0.01 0.18 0.02 0.30 0.34 -0.15
5165	10 11 12
5166	A' A' A'
5167	Frequencies -- 1048.6842 1173.0550 1240.7321
5168	Red. masses -- 3.7413 1.3746 1.0358
5169	Frc consts -- 2.4242 1.1145 0.9395
5170	IR Inten -- 11.2944 4.3435 11.3681
5171	Atom AN X Y Z X Y Z X Y Z
5172	1 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 0.00
5173	2 1 0.00 0.02 0.00 0.02 0.01 -0.00 0.40 0.66 -0.00
5174	3 1 0.01 -0.01 0.00 0.02 -0.01 -0.00 0.55 -0.31 -0.00
5175	4 7 -0.20 -0.24 0.00 0.09 -0.05 0.00 -0.00 -0.00 0.00
5176	5 1 -0.17 -0.40 -0.02 -0.06 0.20 0.08 -0.01 0.02 0.00
5177	6 1 -0.17 -0.40 0.02 -0.06 0.20 -0.08 -0.01 0.02 -0.00
5178	7 6 0.19 0.31 0.00 -0.13 0.06 -0.00 0.00 -0.01 -0.00
5179	8 1 0.40 0.40 -0.00 0.51 0.42 0.00 -0.01 -0.02 0.00
5180	9 1 0.18 0.06 0.00 -0.04 -0.46 0.08 -0.00 0.01 -0.00
5181	10 1 0.18 0.06 -0.00 -0.04 -0.46 -0.08 -0.00 0.01 0.00
5182	13 14 15
5183	A" A' A'
5184	Frequencies -- 1341.7046 1463.9041 1501.2288
5185	Red. masses -- 1.3512 1.1582 1.0492
5186	Frc consts -- 1.4331 1.4624 1.3932
5187	IR Inten -- 0.0158 3.2211 3.7107
5188	Atom AN X Y Z X Y Z X Y Z
5189	1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00
5190	2 1 0.00 0.00 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.00
5191	3 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00
5192	4 7 0.00 0.00 -0.10 -0.01 -0.01 -0.00 0.01 -0.01 -0.00
5193	5 1 -0.26 -0.46 0.10 0.02 0.02 -0.02 -0.00 0.01 0.01
5194	6 1 0.26 0.46 0.10 0.02 0.02 0.02 -0.00 0.01 -0.01
5195	7 6 -0.00 -0.00 0.14 -0.08 -0.08 0.00 0.03 -0.05 -0.00
5196	8 1 -0.00 -0.00 -0.32 0.42 0.22 0.00 0.44 0.22 0.00
5197	9 1 -0.31 -0.20 -0.08 0.34 0.43 0.27 -0.44 0.26 -0.34
5198	10 1 0.31 0.20 -0.08 0.34 0.43 -0.27 -0.44 0.26 0.34
5199	16 17 18
5200	A" A' A'
5201	Frequencies -- 1518.3409 1660.2702 2444.1335
5202	Red. masses -- 1.0324 1.0825 1.0398
5203	Frc consts -- 1.4023 1.7581 3.6599
5204	IR Inten -- 7.4522 22.1102 561.3410
5205	Atom AN X Y Z X Y Z X Y Z
5206	1 16 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.02 0.00
5207	2 1 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.84 -0.54 -0.00
5208	3 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.03 0.00
5209	4 7 -0.00 -0.00 -0.02 -0.06 -0.04 0.00 0.00 -0.00 -0.00
5210	5 1 -0.04 -0.07 0.01 0.53 0.21 -0.41 0.01 -0.01 0.00
5211	6 1 0.04 0.07 0.01 0.53 0.21 0.41 0.01 -0.01 -0.00
5212	7 6 0.00 0.00 -0.04 -0.01 0.02 -0.00 0.00 0.00 -0.00
5213	8 1 -0.00 -0.00 0.68 0.01 0.04 0.00 -0.02 0.00 0.00
5214	9 1 0.06 -0.50 0.05 -0.03 -0.05 -0.01 0.00 -0.01 -0.01
5215	10 1 -0.06 0.50 0.05 -0.03 -0.05 0.01 0.00 -0.01 0.01
5216	19 20 21
5217	A' A' A'
5218	Frequencies -- 2692.6701 2989.2090 3064.0497
5219	Red. masses -- 1.0380 1.0506 1.0837
5220	Frc consts -- 4.4341 5.5310 5.9943
5221	IR Inten -- 0.7718 69.6913 23.4632
5222	Atom AN X Y Z X Y Z X Y Z
5223	1 16 -0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00
5224	2 1 -0.03 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00
5225	3 1 0.48 0.88 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00
5226	4 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00
5227	5 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01
5228	6 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01
5229	7 6 -0.00 0.00 -0.00 0.01 -0.06 0.00 0.08 -0.03 -0.00
5230	8 1 0.00 -0.00 -0.00 -0.47 0.79 -0.00 -0.18 0.31 -0.00
5231	9 1 -0.00 0.00 0.00 0.17 -0.02 -0.22 -0.37 0.02 0.54
5232	10 1 -0.00 0.00 -0.00 0.17 -0.02 0.22 -0.37 0.02 -0.54
5233	22 23 24
5234	A" A' A"
5235	Frequencies -- 3096.5710 3503.5458 3580.7294
5236	Red. masses -- 1.1037 1.0489 1.0942
5237	Frc consts -- 6.2353 7.5859 8.2657
5238	IR Inten -- 18.7964 0.4059 5.3396
5239	Atom AN X Y Z X Y Z X Y Z
5240	1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00
5241	2 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00
5242	3 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00
5243	4 7 0.00 0.00 0.00 -0.06 -0.01 0.00 -0.00 -0.00 -0.08
5244	5 1 -0.01 0.01 -0.01 0.39 0.03 0.59 0.42 0.01 0.57
5245	6 1 0.01 -0.01 -0.01 0.39 0.03 -0.59 -0.42 -0.01 0.57
5246	7 6 -0.00 -0.00 -0.09 -0.00 0.00 0.00 -0.00 0.00 -0.00
5247	8 1 0.00 -0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.00
5248	9 1 -0.42 0.03 0.56 0.01 -0.00 -0.01 -0.01 -0.00 0.01
5249	10 1 0.42 -0.03 0.56 0.01 -0.00 0.01 0.01 0.00 0.01
5250
5251	-------------------
5252	- Thermochemistry -
5253	-------------------
5254	Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
5255	Atom 1 has atomic number 16 and mass 31.97207
5256	Atom 2 has atomic number 1 and mass 1.00783
5257	Atom 3 has atomic number 1 and mass 1.00783
5258	Atom 4 has atomic number 7 and mass 14.00307
5259	Atom 5 has atomic number 1 and mass 1.00783
5260	Atom 6 has atomic number 1 and mass 1.00783
5261	Atom 7 has atomic number 6 and mass 12.00000
5262	Atom 8 has atomic number 1 and mass 1.00783
5263	Atom 9 has atomic number 1 and mass 1.00783
5264	Atom 10 has atomic number 1 and mass 1.00783
5265	Molecular mass: 65.02992 amu.
5266	Principal axes and moments of inertia in atomic units:
5267	1 2 3
5268	Eigenvalues -- 84.92830 760.97618 825.26166
5269	X -0.58516 0.81092 0.00000
5270	Y 0.81092 0.58516 0.00000
5271	Z 0.00000 0.00000 1.00000
5272	This molecule is an asymmetric top.
5273	Rotational symmetry number 1.
5274	Rotational temperatures (Kelvin) 1.01985 0.11382 0.10495
5275	Rotational constants (GHZ): 21.25017 2.37161 2.18687
5276	Zero-point vibrational energy 212731.8 (Joules/Mol)
5277	50.84412 (Kcal/Mol)
5278	Warning -- explicit consideration of 7 degrees of freedom as
5279	vibrations may cause significant error
5280	Vibrational temperatures: 65.94 65.96 95.10 203.82 425.02
5281	(Kelvin) 437.41 741.81 1223.01 1413.86 1508.82
5282	1687.76 1785.14 1930.41 2106.23 2159.93
5283	2184.55 2388.76 3516.56 3874.15 4300.81
5284	4408.48 4455.27 5040.82 5151.87
5285
5286	Zero-point correction= 0.081025 (Hartree/Particle)
5287	Thermal correction to Energy= 0.088254
5288	Thermal correction to Enthalpy= 0.089198
5289	Thermal correction to Gibbs Free Energy= 0.048862
5290	Sum of electronic and zero-point Energies= -495.280833
5291	Sum of electronic and thermal Energies= -495.273604
5292	Sum of electronic and thermal Enthalpies= -495.272660
5293	Sum of electronic and thermal Free Energies= -495.312997
5294
5295	E (Thermal) CV S
5296	KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
5297	Total 55.380 20.468 84.895
5298	Electronic 0.000 0.000 0.000
5299	Translational 0.889 2.981 38.435
5300	Rotational 0.889 2.981 25.481
5301	Vibrational 53.603 14.507 20.978
5302	Vibration 1 0.595 1.979 4.990
5303	Vibration 2 0.595 1.979 4.989
5304	Vibration 3 0.597 1.970 4.266
5305	Vibration 4 0.615 1.912 2.781
5306	Vibration 5 0.690 1.682 1.443
5307	Vibration 6 0.695 1.666 1.395
5308	Vibration 7 0.871 1.215 0.620
5309	Q Log10(Q) Ln(Q)
5310	Total Bot 0.335149D-22 -22.474763 -51.750054
5311	Total V=0 0.622638D+15 14.794235 34.064986
5312	Vib (Bot) 0.196680D-34 -34.706240 -79.914070
5313	Vib (Bot) 1 0.451253D+01 0.654420 1.506858
5314	Vib (Bot) 2 0.451068D+01 0.654242 1.506448
5315	Vib (Bot) 3 0.312203D+01 0.494437 1.138483
5316	Vib (Bot) 4 0.143474D+01 0.156773 0.360984
5317	Vib (Bot) 5 0.645440D+00 -0.190144 -0.437824
5318	Vib (Bot) 6 0.624131D+00 -0.204724 -0.471395
5319	Vib (Bot) 7 0.314337D+00 -0.502604 -1.157289
5320	Vib (V=0) 0.365391D+03 2.562758 5.900969
5321	Vib (V=0) 1 0.504015D+01 0.702443 1.617436
5322	Vib (V=0) 2 0.503831D+01 0.702285 1.617070
5323	Vib (V=0) 3 0.366181D+01 0.563696 1.297959
5324	Vib (V=0) 4 0.201937D+01 0.305215 0.702784
5325	Vib (V=0) 5 0.131645D+01 0.119405 0.274939
5326	Vib (V=0) 6 0.129971D+01 0.113847 0.262143
5327	Vib (V=0) 7 0.109060D+01 0.037665 0.086728
5328	Electronic 0.100000D+01 0.000000 0.000000
5329	Translational 0.206122D+08 7.314124 16.841392
5330	Rotational 0.826710D+05 4.917353 11.322624
5331
5332	==================================================
5333	Anharmonic Data: Displacement Vectors Definition
5334	==================================================
5335
5336	Framework definition based on atomic masses: CS
5337	*** Axes restored to original set ***
5338	-------------------------------------------------------------------
5339	Center Atomic Forces (Hartrees/Bohr)
5340	Number Number X Y Z
5341	-------------------------------------------------------------------
5342	1 16 -0.000000300 0.000000000 0.000000183
5343	2 1 -0.000000034 -0.000000000 -0.000000169
5344	3 1 0.000000289 0.000000000 -0.000000013
5345	4 7 0.000000169 -0.000000000 0.000000380
5346	5 1 -0.000000036 -0.000000006 -0.000000178
5347	6 1 -0.000000036 0.000000006 -0.000000178
5348	7 6 0.000000127 -0.000000000 -0.000000080
5349	8 1 -0.000000082 -0.000000000 0.000000254
5350	9 1 -0.000000048 0.000000078 -0.000000099
5351	10 1 -0.000000048 -0.000000078 -0.000000099
5352	-------------------------------------------------------------------
5353	Cartesian Forces: Max 0.000000380 RMS 0.000000142
5354	FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
5355	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
5356	At 1st pt F.D. properties file 721 does not exist.
5357	At 1st pt F.D. properties file 722 does not exist.
5358	D2Numr ... symmetry will not be used.
5359	Basis read from rwf: (5D, 7F)
5360	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
5361	18 alpha electrons 18 beta electrons
5362	nuclear repulsion energy 102.0472366039 Hartrees.
5363	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
5364	Integral buffers will be 131072 words long.
5365	Raffenetti 2 integral format.
5366	Two-electron integral symmetry is turned off.
5367	Nuclear repulsion after empirical dispersion term = 102.0430804189 Hartrees.
5368	One-electron integrals computed using PRISM.
5369	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
5370	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434
5371	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
5372	B after Tr= 0.000000 -0.000000 0.000252
5373	Rot= 1.000000 -0.000080 0.000064 -0.000000 Ang= -0.01 deg.
5374	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
5375	Requested convergence on MAX density matrix=1.00D-06.
5376	Requested convergence on energy=1.00D-06.
5377	No special actions if energy rises.
5378	SCF Done: E(RB3LYP) = -495.361858107 A.U. after 6 cycles
5379	NFock= 6 Conv=0.42D-08 -V/T= 2.0024
5380	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
5381	Range of M.O.s used for correlation: 1 434
5382	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
5383	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
5384
5385	**** Warning!!: The largest alpha MO coefficient is 0.44848689D+02
5386
5387	Symmetrizing basis deriv contribution to polar:
5388	IMax=3 JMax=2 DiffMx= 0.00D+00
5389	G2DrvN: will do 11 centers at a time, making 1 passes.
5390	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
5391	End of G2Drv F.D. properties file 721 does not exist.
5392	End of G2Drv F.D. properties file 722 does not exist.
5393	End of G2Drv F.D. properties file 788 does not exist.
5394	IDoAtm=1111111111
5395	Differentiating once with respect to electric field.
5396	with respect to dipole field.
5397	Differentiating once with respect to nuclear coordinates.
5398	CalDSu exits because no D1Ps are significant.
5399	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
5400	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
5401	AX will form 30 AO Fock derivatives at one time.
5402	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01.
5403	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02.
5404	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03.
5405	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04.
5406	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.81D-06.
5407	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07.
5408	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.80D-09.
5409	InvSVY: IOpt=1 It= 1 EMax= 7.11D-15
5410	Solved reduced A of dimension 177 with 33 vectors.
5411	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
5412	End of Minotr F.D. properties file 721 does not exist.
5413	End of Minotr F.D. properties file 722 does not exist.
5414	End of Minotr F.D. properties file 788 does not exist.
5415
5416	**********************************************************************
5417
5418	Population analysis using the SCF density.
5419
5420	**********************************************************************
5421
5422	Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20176 -7.91460 -5.87747
5423	Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71714 -0.67856
5424	Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712
5425	Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366
5426	Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03129
5427	Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564
5428	Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130
5429	Alpha virt. eigenvalues -- 0.14254 0.14759 0.14981 0.16170 0.17405
5430	Alpha virt. eigenvalues -- 0.18794 0.19292 0.19664 0.20493 0.20920
5431	Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25821
5432	Alpha virt. eigenvalues -- 0.26403 0.26725 0.27593 0.28350 0.28724
5433	Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31607
5434	Alpha virt. eigenvalues -- 0.31958 0.33506 0.35090 0.35483 0.36134
5435	Alpha virt. eigenvalues -- 0.37195 0.37263 0.37497 0.38733 0.39666
5436	Alpha virt. eigenvalues -- 0.40397 0.41762 0.43683 0.45303 0.46082
5437	Alpha virt. eigenvalues -- 0.47147 0.47215 0.49503 0.50124 0.50791
5438	Alpha virt. eigenvalues -- 0.51876 0.53226 0.53831 0.56498 0.56911
5439	Alpha virt. eigenvalues -- 0.59943 0.61738 0.62937 0.65539 0.68811
5440	Alpha virt. eigenvalues -- 0.69442 0.69874 0.73503 0.77412 0.78030
5441	Alpha virt. eigenvalues -- 0.80362 0.80967 0.82216 0.83632 0.83735
5442	Alpha virt. eigenvalues -- 0.85169 0.85958 0.88696 0.90391 0.94598
5443	Alpha virt. eigenvalues -- 0.95416 0.96000 0.98569 0.98867 1.00148
5444	Alpha virt. eigenvalues -- 1.02865 1.05445 1.06020 1.06628 1.07960
5445	Alpha virt. eigenvalues -- 1.09221 1.09724 1.10678 1.13121 1.14552
5446	Alpha virt. eigenvalues -- 1.15441 1.16746 1.17043 1.18053 1.19530
5447	Alpha virt. eigenvalues -- 1.20641 1.21979 1.22565 1.25391 1.26203
5448	Alpha virt. eigenvalues -- 1.27905 1.31193 1.31434 1.32167 1.32368
5449	Alpha virt. eigenvalues -- 1.35590 1.37285 1.43630 1.43774 1.44844
5450	Alpha virt. eigenvalues -- 1.46705 1.50586 1.53192 1.56604 1.60803
5451	Alpha virt. eigenvalues -- 1.69292 1.69452 1.77134 1.78466 1.84208
5452	Alpha virt. eigenvalues -- 1.85189 1.89608 1.90913 1.93426 1.98706
5453	Alpha virt. eigenvalues -- 2.00152 2.01364 2.02861 2.07458 2.10331
5454	Alpha virt. eigenvalues -- 2.13796 2.14972 2.16422 2.19650 2.22451
5455	Alpha virt. eigenvalues -- 2.23591 2.26408 2.27800 2.29683 2.30483
5456	Alpha virt. eigenvalues -- 2.32244 2.33711 2.37243 2.38045 2.41732
5457	Alpha virt. eigenvalues -- 2.42306 2.43392 2.47610 2.48430 2.49822
5458	Alpha virt. eigenvalues -- 2.50300 2.54012 2.56024 2.56960 2.57650
5459	Alpha virt. eigenvalues -- 2.62043 2.63039 2.64380 2.68032 2.69171
5460	Alpha virt. eigenvalues -- 2.70538 2.71465 2.74634 2.80156 2.80410
5461	Alpha virt. eigenvalues -- 2.80934 2.82452 2.82481 2.85054 2.88351
5462	Alpha virt. eigenvalues -- 2.88542 2.90574 2.92129 2.92583 2.94418
5463	Alpha virt. eigenvalues -- 2.94438 2.98440 3.00870 3.01514 3.05081
5464	Alpha virt. eigenvalues -- 3.07231 3.08595 3.09636 3.13238 3.14286
5465	Alpha virt. eigenvalues -- 3.14936 3.19254 3.19876 3.22312 3.25467
5466	Alpha virt. eigenvalues -- 3.25994 3.28268 3.31350 3.31580 3.33876
5467	Alpha virt. eigenvalues -- 3.35928 3.38908 3.39467 3.39956 3.45820
5468	Alpha virt. eigenvalues -- 3.46802 3.51368 3.52317 3.52934 3.54102
5469	Alpha virt. eigenvalues -- 3.58288 3.63372 3.69942 3.73583 3.77790
5470	Alpha virt. eigenvalues -- 3.78924 3.79435 3.85497 3.87092 3.89543
5471	Alpha virt. eigenvalues -- 3.96229 3.96468 3.99910 4.03627 4.07538
5472	Alpha virt. eigenvalues -- 4.11798 4.14873 4.16804 4.28989 4.29194
5473	Alpha virt. eigenvalues -- 4.31364 4.37420 4.39376 4.45957 4.53099
5474	Alpha virt. eigenvalues -- 4.70338 5.03443 5.07568 5.16533 5.34673
5475	Alpha virt. eigenvalues -- 5.39258 5.40971 5.48857 5.57346 5.71004
5476	Alpha virt. eigenvalues -- 5.73087 5.80222 5.80643 5.81010 5.82288
5477	Alpha virt. eigenvalues -- 5.82544 5.85156 5.88943 5.91150 5.93636
5478	Alpha virt. eigenvalues -- 5.93711 5.96937 6.00476 6.06832 6.11255
5479	Alpha virt. eigenvalues -- 6.15501 6.16377 6.19347 6.22215 6.23272
5480	Alpha virt. eigenvalues -- 6.24935 6.30946 6.34732 6.34821 6.36569
5481	Alpha virt. eigenvalues -- 6.44417 6.48427 6.49800 6.53102 6.54576
5482	Alpha virt. eigenvalues -- 6.58451 6.59696 6.61021 6.66158 6.71709
5483	Alpha virt. eigenvalues -- 6.72193 6.77432 6.83419 6.85542 6.86093
5484	Alpha virt. eigenvalues -- 6.91974 6.94034 6.97671 7.06375 7.06760
5485	Alpha virt. eigenvalues -- 7.11690 7.14447 7.17123 7.22788 7.24287
5486	Alpha virt. eigenvalues -- 7.24498 7.32309 7.36832 7.37173 7.44775
5487	Alpha virt. eigenvalues -- 7.45735 7.47714 7.47938 7.50735 7.56347
5488	Alpha virt. eigenvalues -- 7.57909 7.59879 7.60312 7.64945 7.74000
5489	Alpha virt. eigenvalues -- 7.75061 7.76935 7.77343 7.78819 7.85360
5490	Alpha virt. eigenvalues -- 7.91694 7.92238 7.94380 7.96745 8.00922
5491	Alpha virt. eigenvalues -- 8.01045 8.01983 8.03345 8.05054 8.06704
5492	Alpha virt. eigenvalues -- 8.07200 8.09571 8.13929 8.16709 8.19945
5493	Alpha virt. eigenvalues -- 8.20369 8.23230 8.23972 8.27779 8.30415
5494	Alpha virt. eigenvalues -- 8.32206 8.34246 8.38228 8.41396 8.42927
5495	Alpha virt. eigenvalues -- 8.45362 8.46127 8.50853 8.52124 8.54773
5496	Alpha virt. eigenvalues -- 8.55900 8.59334 8.61286 8.67140 8.69986
5497	Alpha virt. eigenvalues -- 8.70611 8.76728 8.82918 8.84058 8.85923
5498	Alpha virt. eigenvalues -- 8.86747 8.88105 8.89568 8.89783 8.93153
5499	Alpha virt. eigenvalues -- 8.95784 8.96907 9.01100 9.08583 9.09431
5500	Alpha virt. eigenvalues -- 9.14721 9.15847 9.36649 9.40267 9.43623
5501	Alpha virt. eigenvalues -- 9.53155 9.66000 9.70580 9.71743 9.76956
5502	Alpha virt. eigenvalues -- 9.78681 9.88973 9.89786 9.93624 9.95738
5503	Alpha virt. eigenvalues -- 10.03297 10.07475 10.24940 10.39651 10.40586
5504	Alpha virt. eigenvalues -- 10.47837 10.56291 10.65599 10.70935 10.92213
5505	Alpha virt. eigenvalues -- 11.27464 11.39763 11.67692 11.77339 11.77621
5506	Alpha virt. eigenvalues -- 11.91265 12.02389 12.15282 13.31059 14.64378
5507	Alpha virt. eigenvalues -- 15.14945 24.72506 28.74028 29.02039 29.10875
5508	Alpha virt. eigenvalues -- 29.17015 38.27954 84.14569 148.08787 197.59663
5509	Alpha virt. eigenvalues -- 451.16187
5510	Condensed to atoms (all electrons):
5511	1 2 3 4 5 6
5512	1 S 15.603829 0.316381 0.353861 -0.005052 -0.000559 -0.000573
5513	2 H 0.316381 0.493361 -0.008793 0.058135 -0.005614 -0.005532
5514	3 H 0.353861 -0.008793 0.593928 0.006059 -0.000176 -0.000165
5515	4 N -0.005052 0.058135 0.006059 6.652115 0.300088 0.300271
5516	5 H -0.000559 -0.005614 -0.000176 0.300088 0.576923 0.006095
5517	6 H -0.000573 -0.005532 -0.000165 0.300271 0.006095 0.576647
5518	7 C 0.003511 -0.012502 -0.001021 0.271717 -0.041514 -0.041565
5519	8 H 0.000280 0.001997 0.000023 -0.054421 0.002624 0.002685
5520	9 H 0.001045 -0.000187 0.000073 -0.054224 -0.013977 -0.001262
5521	10 H 0.001033 -0.000148 0.000073 -0.054268 -0.001225 -0.013983
5522	7 8 9 10
5523	1 S 0.003511 0.000280 0.001045 0.001033
5524	2 H -0.012502 0.001997 -0.000187 -0.000148
5525	3 H -0.001021 0.000023 0.000073 0.000073
5526	4 N 0.271717 -0.054421 -0.054224 -0.054268
5527	5 H -0.041514 0.002624 -0.013977 -0.001225
5528	6 H -0.041565 0.002685 -0.001262 -0.013983
5529	7 C 4.611026 0.395908 0.415994 0.415927
5530	8 H 0.395908 0.646769 -0.017094 -0.017104
5531	9 H 0.415994 -0.017094 0.633367 -0.013611
5532	10 H 0.415927 -0.017104 -0.013611 0.633621
5533	Mulliken charges:
5534	1
5535	1 S -0.273755
5536	2 H 0.162903
5537	3 H 0.056138
5538	4 N -0.420419
5539	5 H 0.177337
5540	6 H 0.177383
5541	7 C -0.017482
5542	8 H 0.038333
5543	9 H 0.049876
5544	10 H 0.049686
5545	Sum of Mulliken charges = -0.00000
5546	Mulliken charges with hydrogens summed into heavy atoms:
5547	1
5548	1 S -0.054714
5549	4 N -0.065699
5550	7 C 0.120413
5551	APT charges:
5552	1
5553	1 S -0.270246
5554	2 H 0.275507
5555	3 H 0.036165
5556	4 N -0.504865
5557	5 H 0.123294
5558	6 H 0.123220
5559	7 C 0.297767
5560	8 H -0.065662
5561	9 H -0.007534
5562	10 H -0.007646
5563	Sum of APT charges = 0.00000
5564	APT charges with hydrogens summed into heavy atoms:
5565	1
5566	1 S 0.041426
5567	4 N -0.258351
5568	7 C 0.216925
5569	Electronic spatial extent (au): <R**2>= 547.5070
5570	Charge= 0.0000 electrons
5571	Dipole moment (field-independent basis, Debye):
5572	X= 2.5572 Y= -1.6423 Z= 0.0055 Tot= 3.0392
5573	Quadrupole moment (field-independent basis, Debye-Ang):
5574	XX= -27.3999 YY= -26.1111 ZZ= -29.5775
5575	XY= 0.2507 XZ= 0.0051 YZ= 0.0327
5576	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
5577	XX= 0.2963 YY= 1.5850 ZZ= -1.8813
5578	XY= 0.2507 XZ= 0.0051 YZ= 0.0327
5579	Octapole moment (field-independent basis, Debye-Ang**2):
5580	XXX= 15.4152 YYY= 5.8225 ZZZ= -0.0148 XYY= 2.8534
5581	XXY= -5.7372 XXZ= -0.0202 XZZ= 6.7172 YZZ= -5.4235
5582	YYZ= 0.0815 XYZ= -0.0122
5583	Hexadecapole moment (field-independent basis, Debye-Ang**3):
5584	XXXX= -243.0346 YYYY= -421.3246 ZZZZ= -51.2097 XXXY= 115.8767
5585	XXXZ= 0.0341 YYYX= 113.5326 YYYZ= 0.2191 ZZZX= 0.0146
5586	ZZZY= 0.0015 XXYY= -118.6703 XXZZ= -48.0467 YYZZ= -88.5678
5587	XXYZ= 0.0134 YYXZ= -0.0509 ZZXY= 41.4403
5588	N-N= 1.020430804189D+02 E-N=-1.377088287916D+03 KE= 4.941816774021D+02
5589	Exact polarizability: 54.038 -5.365 58.991 -0.007 -0.008 48.330
5590	Approx polarizability: 73.939 -2.917 76.521 0.006 0.026 67.520
5591	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
5592	-------------------------------------------------------------------
5593	Center Atomic Forces (Hartrees/Bohr)
5594	Number Number X Y Z
5595	-------------------------------------------------------------------
5596	1 16 0.000007880 0.000014395 0.000001326
5597	2 1 0.000000030 0.000000274 0.000000118
5598	3 1 -0.000007929 -0.000014673 -0.000001543
5599	4 7 0.000000537 -0.000000241 0.000000820
5600	5 1 -0.000000231 -0.000000040 -0.000000257
5601	6 1 -0.000000313 0.000000164 0.000000298
5602	7 6 -0.000000087 -0.000000057 -0.000000525
5603	8 1 -0.000000052 0.000000256 -0.000000244
5604	9 1 0.000000178 -0.000000182 -0.000000306
5605	10 1 -0.000000012 0.000000105 0.000000313
5606	-------------------------------------------------------------------
5607	Cartesian Forces: Max 0.000014673 RMS 0.000004296
5608	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
5609	Re-enter D2Numr: normal mode 1 step-up number 1
5610	Basis read from rwf: (5D, 7F)
5611	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
5612	18 alpha electrons 18 beta electrons
5613	nuclear repulsion energy 102.0472480042 Hartrees.
5614	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
5615	Integral buffers will be 131072 words long.
5616	Raffenetti 2 integral format.
5617	Two-electron integral symmetry is turned off.
5618	Nuclear repulsion after empirical dispersion term = 102.0430918166 Hartrees.
5619	One-electron integrals computed using PRISM.
5620	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
5621	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434
5622	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
5623	B after Tr= -0.000000 0.000000 -0.000252
5624	Rot= 1.000000 0.000080 -0.000064 0.000000 Ang= 0.01 deg.
5625	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
5626	Requested convergence on MAX density matrix=1.00D-06.
5627	Requested convergence on energy=1.00D-06.
5628	No special actions if energy rises.
5629	SCF Done: E(RB3LYP) = -495.361858107 A.U. after 6 cycles
5630	NFock= 6 Conv=0.42D-08 -V/T= 2.0024
5631	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
5632	Range of M.O.s used for correlation: 1 434
5633	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
5634	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
5635
5636	**** Warning!!: The largest alpha MO coefficient is 0.44848692D+02
5637
5638	Symmetrizing basis deriv contribution to polar:
5639	IMax=3 JMax=2 DiffMx= 0.00D+00
5640	G2DrvN: will do 11 centers at a time, making 1 passes.
5641	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
5642	End of G2Drv F.D. properties file 721 does not exist.
5643	End of G2Drv F.D. properties file 722 does not exist.
5644	End of G2Drv F.D. properties file 788 does not exist.
5645	IDoAtm=1111111111
5646	Differentiating once with respect to electric field.
5647	with respect to dipole field.
5648	Differentiating once with respect to nuclear coordinates.
5649	CalDSu exits because no D1Ps are significant.
5650	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
5651	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
5652	AX will form 30 AO Fock derivatives at one time.
5653	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01.
5654	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02.
5655	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03.
5656	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04.
5657	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.81D-06.
5658	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07.
5659	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.80D-09.
5660	InvSVY: IOpt=1 It= 1 EMax= 1.78D-15
5661	Solved reduced A of dimension 177 with 33 vectors.
5662	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
5663	End of Minotr F.D. properties file 721 does not exist.
5664	End of Minotr F.D. properties file 722 does not exist.
5665	End of Minotr F.D. properties file 788 does not exist.
5666
5667	**********************************************************************
5668
5669	Population analysis using the SCF density.
5670
5671	**********************************************************************
5672
5673	Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20176 -7.91460 -5.87747
5674	Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71714 -0.67856
5675	Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712
5676	Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366
5677	Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03129
5678	Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564
5679	Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130
5680	Alpha virt. eigenvalues -- 0.14254 0.14759 0.14981 0.16170 0.17405
5681	Alpha virt. eigenvalues -- 0.18794 0.19292 0.19664 0.20493 0.20920
5682	Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25821
5683	Alpha virt. eigenvalues -- 0.26403 0.26725 0.27593 0.28350 0.28724
5684	Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31607
5685	Alpha virt. eigenvalues -- 0.31958 0.33506 0.35090 0.35483 0.36134
5686	Alpha virt. eigenvalues -- 0.37195 0.37263 0.37497 0.38733 0.39666
5687	Alpha virt. eigenvalues -- 0.40397 0.41762 0.43683 0.45303 0.46082
5688	Alpha virt. eigenvalues -- 0.47147 0.47215 0.49503 0.50124 0.50791
5689	Alpha virt. eigenvalues -- 0.51876 0.53226 0.53831 0.56498 0.56911
5690	Alpha virt. eigenvalues -- 0.59943 0.61738 0.62937 0.65539 0.68811
5691	Alpha virt. eigenvalues -- 0.69442 0.69874 0.73503 0.77412 0.78030
5692	Alpha virt. eigenvalues -- 0.80362 0.80967 0.82216 0.83632 0.83735
5693	Alpha virt. eigenvalues -- 0.85169 0.85958 0.88696 0.90391 0.94598
5694	Alpha virt. eigenvalues -- 0.95416 0.96000 0.98569 0.98867 1.00148
5695	Alpha virt. eigenvalues -- 1.02865 1.05445 1.06020 1.06628 1.07960
5696	Alpha virt. eigenvalues -- 1.09221 1.09724 1.10678 1.13121 1.14552
5697	Alpha virt. eigenvalues -- 1.15441 1.16746 1.17043 1.18053 1.19530
5698	Alpha virt. eigenvalues -- 1.20641 1.21979 1.22565 1.25391 1.26203
5699	Alpha virt. eigenvalues -- 1.27905 1.31193 1.31434 1.32167 1.32368
5700	Alpha virt. eigenvalues -- 1.35590 1.37285 1.43630 1.43774 1.44844
5701	Alpha virt. eigenvalues -- 1.46705 1.50586 1.53192 1.56604 1.60803
5702	Alpha virt. eigenvalues -- 1.69292 1.69452 1.77134 1.78466 1.84208
5703	Alpha virt. eigenvalues -- 1.85189 1.89608 1.90913 1.93426 1.98706
5704	Alpha virt. eigenvalues -- 2.00152 2.01364 2.02861 2.07458 2.10331
5705	Alpha virt. eigenvalues -- 2.13796 2.14972 2.16422 2.19650 2.22451
5706	Alpha virt. eigenvalues -- 2.23591 2.26408 2.27800 2.29683 2.30483
5707	Alpha virt. eigenvalues -- 2.32244 2.33711 2.37243 2.38045 2.41732
5708	Alpha virt. eigenvalues -- 2.42306 2.43392 2.47610 2.48430 2.49822
5709	Alpha virt. eigenvalues -- 2.50300 2.54012 2.56024 2.56960 2.57650
5710	Alpha virt. eigenvalues -- 2.62043 2.63039 2.64380 2.68032 2.69171
5711	Alpha virt. eigenvalues -- 2.70538 2.71465 2.74634 2.80156 2.80410
5712	Alpha virt. eigenvalues -- 2.80934 2.82452 2.82481 2.85054 2.88351
5713	Alpha virt. eigenvalues -- 2.88542 2.90574 2.92129 2.92583 2.94418
5714	Alpha virt. eigenvalues -- 2.94438 2.98440 3.00870 3.01514 3.05081
5715	Alpha virt. eigenvalues -- 3.07231 3.08595 3.09636 3.13238 3.14286
5716	Alpha virt. eigenvalues -- 3.14936 3.19254 3.19876 3.22312 3.25467
5717	Alpha virt. eigenvalues -- 3.25994 3.28268 3.31350 3.31580 3.33876
5718	Alpha virt. eigenvalues -- 3.35928 3.38908 3.39467 3.39956 3.45820
5719	Alpha virt. eigenvalues -- 3.46802 3.51368 3.52317 3.52934 3.54102
5720	Alpha virt. eigenvalues -- 3.58288 3.63372 3.69942 3.73583 3.77790
5721	Alpha virt. eigenvalues -- 3.78924 3.79435 3.85497 3.87092 3.89543
5722	Alpha virt. eigenvalues -- 3.96229 3.96468 3.99910 4.03627 4.07538
5723	Alpha virt. eigenvalues -- 4.11798 4.14873 4.16804 4.28989 4.29194
5724	Alpha virt. eigenvalues -- 4.31364 4.37420 4.39376 4.45957 4.53099
5725	Alpha virt. eigenvalues -- 4.70338 5.03443 5.07568 5.16533 5.34673
5726	Alpha virt. eigenvalues -- 5.39258 5.40971 5.48856 5.57346 5.71004
5727	Alpha virt. eigenvalues -- 5.73087 5.80222 5.80643 5.81010 5.82288
5728	Alpha virt. eigenvalues -- 5.82544 5.85156 5.88943 5.91150 5.93636
5729	Alpha virt. eigenvalues -- 5.93711 5.96937 6.00476 6.06832 6.11255
5730	Alpha virt. eigenvalues -- 6.15501 6.16377 6.19347 6.22215 6.23272
5731	Alpha virt. eigenvalues -- 6.24935 6.30946 6.34732 6.34821 6.36569
5732	Alpha virt. eigenvalues -- 6.44417 6.48427 6.49799 6.53102 6.54576
5733	Alpha virt. eigenvalues -- 6.58451 6.59696 6.61021 6.66158 6.71709
5734	Alpha virt. eigenvalues -- 6.72193 6.77432 6.83419 6.85542 6.86093
5735	Alpha virt. eigenvalues -- 6.91974 6.94034 6.97671 7.06375 7.06760
5736	Alpha virt. eigenvalues -- 7.11690 7.14447 7.17123 7.22788 7.24287
5737	Alpha virt. eigenvalues -- 7.24498 7.32309 7.36832 7.37173 7.44775
5738	Alpha virt. eigenvalues -- 7.45735 7.47714 7.47938 7.50735 7.56347
5739	Alpha virt. eigenvalues -- 7.57909 7.59879 7.60312 7.64945 7.74000
5740	Alpha virt. eigenvalues -- 7.75061 7.76935 7.77343 7.78819 7.85360
5741	Alpha virt. eigenvalues -- 7.91694 7.92238 7.94380 7.96745 8.00922
5742	Alpha virt. eigenvalues -- 8.01045 8.01983 8.03345 8.05054 8.06704
5743	Alpha virt. eigenvalues -- 8.07200 8.09571 8.13929 8.16709 8.19945
5744	Alpha virt. eigenvalues -- 8.20369 8.23230 8.23972 8.27779 8.30415
5745	Alpha virt. eigenvalues -- 8.32206 8.34246 8.38228 8.41396 8.42927
5746	Alpha virt. eigenvalues -- 8.45362 8.46127 8.50853 8.52124 8.54773
5747	Alpha virt. eigenvalues -- 8.55900 8.59334 8.61286 8.67140 8.69986
5748	Alpha virt. eigenvalues -- 8.70611 8.76728 8.82918 8.84058 8.85923
5749	Alpha virt. eigenvalues -- 8.86747 8.88105 8.89568 8.89783 8.93153
5750	Alpha virt. eigenvalues -- 8.95784 8.96907 9.01100 9.08583 9.09431
5751	Alpha virt. eigenvalues -- 9.14721 9.15847 9.36649 9.40267 9.43623
5752	Alpha virt. eigenvalues -- 9.53155 9.66000 9.70580 9.71743 9.76956
5753	Alpha virt. eigenvalues -- 9.78681 9.88973 9.89786 9.93624 9.95738
5754	Alpha virt. eigenvalues -- 10.03297 10.07475 10.24940 10.39651 10.40586
5755	Alpha virt. eigenvalues -- 10.47837 10.56291 10.65599 10.70935 10.92213
5756	Alpha virt. eigenvalues -- 11.27464 11.39763 11.67692 11.77339 11.77621
5757	Alpha virt. eigenvalues -- 11.91265 12.02389 12.15282 13.31059 14.64378
5758	Alpha virt. eigenvalues -- 15.14945 24.72506 28.74028 29.02039 29.10875
5759	Alpha virt. eigenvalues -- 29.17015 38.27954 84.14569 148.08787 197.59663
5760	Alpha virt. eigenvalues -- 451.16187
5761	Condensed to atoms (all electrons):
5762	1 2 3 4 5 6
5763	1 S 15.603829 0.316381 0.353861 -0.005052 -0.000573 -0.000559
5764	2 H 0.316381 0.493361 -0.008793 0.058135 -0.005532 -0.005614
5765	3 H 0.353861 -0.008793 0.593928 0.006059 -0.000165 -0.000176
5766	4 N -0.005052 0.058135 0.006059 6.652115 0.300270 0.300088
5767	5 H -0.000573 -0.005532 -0.000165 0.300270 0.576647 0.006095
5768	6 H -0.000559 -0.005614 -0.000176 0.300088 0.006095 0.576923
5769	7 C 0.003511 -0.012502 -0.001021 0.271717 -0.041565 -0.041514
5770	8 H 0.000280 0.001997 0.000023 -0.054421 0.002685 0.002624
5771	9 H 0.001033 -0.000148 0.000073 -0.054268 -0.013983 -0.001225
5772	10 H 0.001045 -0.000187 0.000073 -0.054224 -0.001262 -0.013977
5773	7 8 9 10
5774	1 S 0.003511 0.000280 0.001033 0.001045
5775	2 H -0.012502 0.001997 -0.000148 -0.000187
5776	3 H -0.001021 0.000023 0.000073 0.000073
5777	4 N 0.271717 -0.054421 -0.054268 -0.054224
5778	5 H -0.041565 0.002685 -0.013983 -0.001262
5779	6 H -0.041514 0.002624 -0.001225 -0.013977
5780	7 C 4.611026 0.395908 0.415927 0.415994
5781	8 H 0.395908 0.646769 -0.017104 -0.017094
5782	9 H 0.415927 -0.017104 0.633621 -0.013611
5783	10 H 0.415994 -0.017094 -0.013611 0.633367
5784	Mulliken charges:
5785	1
5786	1 S -0.273755
5787	2 H 0.162903
5788	3 H 0.056138
5789	4 N -0.420419
5790	5 H 0.177383
5791	6 H 0.177337
5792	7 C -0.017482
5793	8 H 0.038333
5794	9 H 0.049686
5795	10 H 0.049876
5796	Sum of Mulliken charges = -0.00000
5797	Mulliken charges with hydrogens summed into heavy atoms:
5798	1
5799	1 S -0.054714
5800	4 N -0.065699
5801	7 C 0.120413
5802	APT charges:
5803	1
5804	1 S -0.270246
5805	2 H 0.275507
5806	3 H 0.036165
5807	4 N -0.504865
5808	5 H 0.123220
5809	6 H 0.123294
5810	7 C 0.297767
5811	8 H -0.065662
5812	9 H -0.007646
5813	10 H -0.007534
5814	Sum of APT charges = 0.00000
5815	APT charges with hydrogens summed into heavy atoms:
5816	1
5817	1 S 0.041426
5818	4 N -0.258351
5819	7 C 0.216925
5820	Electronic spatial extent (au): <R**2>= 547.5067
5821	Charge= 0.0000 electrons
5822	Dipole moment (field-independent basis, Debye):
5823	X= 2.5572 Y= -1.6423 Z= -0.0055 Tot= 3.0392
5824	Quadrupole moment (field-independent basis, Debye-Ang):
5825	XX= -27.3999 YY= -26.1111 ZZ= -29.5775
5826	XY= 0.2506 XZ= -0.0051 YZ= -0.0327
5827	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
5828	XX= 0.2963 YY= 1.5850 ZZ= -1.8813
5829	XY= 0.2506 XZ= -0.0051 YZ= -0.0327
5830	Octapole moment (field-independent basis, Debye-Ang**2):
5831	XXX= 15.4152 YYY= 5.8225 ZZZ= 0.0148 XYY= 2.8534
5832	XXY= -5.7372 XXZ= 0.0202 XZZ= 6.7172 YZZ= -5.4235
5833	YYZ= -0.0815 XYZ= 0.0122
5834	Hexadecapole moment (field-independent basis, Debye-Ang**3):
5835	XXXX= -243.0345 YYYY= -421.3243 ZZZZ= -51.2097 XXXY= 115.8766
5836	XXXZ= -0.0341 YYYX= 113.5325 YYYZ= -0.2191 ZZZX= -0.0146
5837	ZZZY= -0.0015 XXYY= -118.6702 XXZZ= -48.0467 YYZZ= -88.5677
5838	XXYZ= -0.0134 YYXZ= 0.0509 ZZXY= 41.4403
5839	N-N= 1.020430918166D+02 E-N=-1.377088310366D+03 KE= 4.941816773066D+02
5840	Exact polarizability: 54.038 -5.365 58.991 0.007 0.008 48.330
5841	Approx polarizability: 73.939 -2.917 76.521 -0.006 -0.026 67.520
5842	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
5843	-------------------------------------------------------------------
5844	Center Atomic Forces (Hartrees/Bohr)
5845	Number Number X Y Z
5846	-------------------------------------------------------------------
5847	1 16 0.000007879 0.000014396 -0.000001326
5848	2 1 0.000000030 0.000000274 -0.000000118
5849	3 1 -0.000007929 -0.000014673 0.000001543
5850	4 7 0.000000535 -0.000000241 -0.000000823
5851	5 1 -0.000000312 0.000000163 -0.000000298
5852	6 1 -0.000000232 -0.000000040 0.000000260
5853	7 6 -0.000000084 -0.000000057 0.000000522
5854	8 1 -0.000000052 0.000000255 0.000000244
5855	9 1 -0.000000013 0.000000104 -0.000000312
5856	10 1 0.000000179 -0.000000182 0.000000307
5857	-------------------------------------------------------------------
5858	Cartesian Forces: Max 0.000014673 RMS 0.000004296
5859	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
5860	Re-enter D2Numr: normal mode 1 step-down number 1
5861	Basis read from rwf: (5D, 7F)
5862	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
5863	18 alpha electrons 18 beta electrons
5864	nuclear repulsion energy 102.0304523862 Hartrees.
5865	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
5866	Integral buffers will be 131072 words long.
5867	Raffenetti 2 integral format.
5868	Two-electron integral symmetry is turned off.
5869	Nuclear repulsion after empirical dispersion term = 102.0263001109 Hartrees.
5870	One-electron integrals computed using PRISM.
5871	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
5872	NBsUse= 434 1.00D-06 EigRej= 8.29D-07 NBFU= 434
5873	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
5874	B after Tr= 0.000093 -0.000126 -0.000000
5875	Rot= 1.000000 0.000000 -0.000000 -0.000021 Ang= 0.00 deg.
5876	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
5877	Requested convergence on MAX density matrix=1.00D-06.
5878	Requested convergence on energy=1.00D-06.
5879	No special actions if energy rises.
5880	SCF Done: E(RB3LYP) = -495.361858108 A.U. after 6 cycles
5881	NFock= 6 Conv=0.35D-08 -V/T= 2.0024
5882	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
5883	Range of M.O.s used for correlation: 1 434
5884	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
5885	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
5886
5887	**** Warning!!: The largest alpha MO coefficient is 0.44582045D+02
5888
5889	Symmetrizing basis deriv contribution to polar:
5890	IMax=3 JMax=2 DiffMx= 0.00D+00
5891	G2DrvN: will do 11 centers at a time, making 1 passes.
5892	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
5893	End of G2Drv F.D. properties file 721 does not exist.
5894	End of G2Drv F.D. properties file 722 does not exist.
5895	End of G2Drv F.D. properties file 788 does not exist.
5896	IDoAtm=1111111111
5897	Differentiating once with respect to electric field.
5898	with respect to dipole field.
5899	Differentiating once with respect to nuclear coordinates.
5900	CalDSu exits because no D1Ps are significant.
5901	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
5902	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.88D+00.
5903	AX will form 30 AO Fock derivatives at one time.
5904	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.89D-01.
5905	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.62D-02.
5906	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03.
5907	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.47D-04.
5908	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.82D-06.
5909	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07.
5910	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.79D-09.
5911	InvSVY: IOpt=1 It= 1 EMax= 2.66D-15
5912	Solved reduced A of dimension 177 with 33 vectors.
5913	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
5914	End of Minotr F.D. properties file 721 does not exist.
5915	End of Minotr F.D. properties file 722 does not exist.
5916	End of Minotr F.D. properties file 788 does not exist.
5917
5918	**********************************************************************
5919
5920	Population analysis using the SCF density.
5921
5922	**********************************************************************
5923
5924	Alpha occ. eigenvalues -- -88.83207 -14.31901 -10.20177 -7.91458 -5.87746
5925	Alpha occ. eigenvalues -- -5.87439 -5.86959 -0.89688 -0.71713 -0.67857
5926	Alpha occ. eigenvalues -- -0.51285 -0.46358 -0.43177 -0.41161 -0.38713
5927	Alpha occ. eigenvalues -- -0.34803 -0.26218 -0.24365
5928	Alpha virt. eigenvalues -- -0.01356 0.01104 0.01250 0.03067 0.03130
5929	Alpha virt. eigenvalues -- 0.04474 0.05575 0.06006 0.08124 0.08562
5930	Alpha virt. eigenvalues -- 0.09857 0.09956 0.10670 0.11809 0.13131
5931	Alpha virt. eigenvalues -- 0.14254 0.14761 0.14975 0.16173 0.17402
5932	Alpha virt. eigenvalues -- 0.18791 0.19290 0.19665 0.20489 0.20923
5933	Alpha virt. eigenvalues -- 0.21655 0.22702 0.24156 0.25730 0.25818
5934	Alpha virt. eigenvalues -- 0.26404 0.26723 0.27590 0.28338 0.28722
5935	Alpha virt. eigenvalues -- 0.29357 0.30011 0.30737 0.31097 0.31607
5936	Alpha virt. eigenvalues -- 0.31946 0.33502 0.35081 0.35483 0.36136
5937	Alpha virt. eigenvalues -- 0.37193 0.37269 0.37495 0.38723 0.39662
5938	Alpha virt. eigenvalues -- 0.40392 0.41759 0.43669 0.45299 0.46087
5939	Alpha virt. eigenvalues -- 0.47149 0.47216 0.49497 0.50124 0.50797
5940	Alpha virt. eigenvalues -- 0.51874 0.53249 0.53824 0.56477 0.56905
5941	Alpha virt. eigenvalues -- 0.59954 0.61733 0.62941 0.65541 0.68809
5942	Alpha virt. eigenvalues -- 0.69445 0.69881 0.73494 0.77417 0.78032
5943	Alpha virt. eigenvalues -- 0.80368 0.80963 0.82193 0.83620 0.83721
5944	Alpha virt. eigenvalues -- 0.85163 0.85957 0.88693 0.90386 0.94592
5945	Alpha virt. eigenvalues -- 0.95424 0.95995 0.98562 0.98869 1.00141
5946	Alpha virt. eigenvalues -- 1.02868 1.05446 1.06027 1.06632 1.07958
5947	Alpha virt. eigenvalues -- 1.09207 1.09725 1.10674 1.13131 1.14548
5948	Alpha virt. eigenvalues -- 1.15452 1.16737 1.17038 1.18043 1.19522
5949	Alpha virt. eigenvalues -- 1.20637 1.21975 1.22551 1.25403 1.26234
5950	Alpha virt. eigenvalues -- 1.27914 1.31190 1.31423 1.32140 1.32373
5951	Alpha virt. eigenvalues -- 1.35593 1.37279 1.43597 1.43768 1.44848
5952	Alpha virt. eigenvalues -- 1.46717 1.50585 1.53160 1.56617 1.60786
5953	Alpha virt. eigenvalues -- 1.69291 1.69468 1.77139 1.78457 1.84192
5954	Alpha virt. eigenvalues -- 1.85188 1.89588 1.90917 1.93418 1.98707
5955	Alpha virt. eigenvalues -- 2.00155 2.01359 2.02861 2.07468 2.10327
5956	Alpha virt. eigenvalues -- 2.13788 2.14963 2.16428 2.19649 2.22455
5957	Alpha virt. eigenvalues -- 2.23584 2.26389 2.27801 2.29677 2.30488
5958	Alpha virt. eigenvalues -- 2.32249 2.33709 2.37242 2.38032 2.41723
5959	Alpha virt. eigenvalues -- 2.42307 2.43408 2.47615 2.48430 2.49802
5960	Alpha virt. eigenvalues -- 2.50299 2.53999 2.56027 2.56955 2.57645
5961	Alpha virt. eigenvalues -- 2.62041 2.63020 2.64379 2.68013 2.69168
5962	Alpha virt. eigenvalues -- 2.70528 2.71462 2.74626 2.80167 2.80394
5963	Alpha virt. eigenvalues -- 2.80937 2.82443 2.82502 2.85058 2.88365
5964	Alpha virt. eigenvalues -- 2.88528 2.90570 2.92102 2.92578 2.94411
5965	Alpha virt. eigenvalues -- 2.94440 2.98407 3.00843 3.01504 3.05093
5966	Alpha virt. eigenvalues -- 3.07210 3.08591 3.09624 3.13244 3.14280
5967	Alpha virt. eigenvalues -- 3.14942 3.19236 3.19871 3.22307 3.25467
5968	Alpha virt. eigenvalues -- 3.26009 3.28267 3.31339 3.31551 3.33876
5969	Alpha virt. eigenvalues -- 3.35919 3.38892 3.39449 3.39946 3.45821
5970	Alpha virt. eigenvalues -- 3.46811 3.51368 3.52314 3.52937 3.54117
5971	Alpha virt. eigenvalues -- 3.58300 3.63335 3.69925 3.73575 3.77785
5972	Alpha virt. eigenvalues -- 3.78926 3.79447 3.85464 3.87089 3.89550
5973	Alpha virt. eigenvalues -- 3.96195 3.96456 3.99901 4.03639 4.07544
5974	Alpha virt. eigenvalues -- 4.11818 4.14883 4.16799 4.28981 4.29189
5975	Alpha virt. eigenvalues -- 4.31344 4.37419 4.39368 4.45925 4.53076
5976	Alpha virt. eigenvalues -- 4.70363 5.03392 5.07563 5.16535 5.34669
5977	Alpha virt. eigenvalues -- 5.39256 5.40967 5.48863 5.57346 5.71003
5978	Alpha virt. eigenvalues -- 5.73102 5.80219 5.80643 5.81011 5.82281
5979	Alpha virt. eigenvalues -- 5.82537 5.85148 5.88937 5.91144 5.93636
5980	Alpha virt. eigenvalues -- 5.93708 5.96934 6.00474 6.06829 6.11253
5981	Alpha virt. eigenvalues -- 6.15490 6.16376 6.19345 6.22202 6.23271
5982	Alpha virt. eigenvalues -- 6.24927 6.30946 6.34732 6.34820 6.36566
5983	Alpha virt. eigenvalues -- 6.44411 6.48429 6.49805 6.53098 6.54569
5984	Alpha virt. eigenvalues -- 6.58466 6.59684 6.61018 6.66168 6.71691
5985	Alpha virt. eigenvalues -- 6.72194 6.77443 6.83417 6.85551 6.86095
5986	Alpha virt. eigenvalues -- 6.91972 6.94025 6.97677 7.06376 7.06804
5987	Alpha virt. eigenvalues -- 7.11682 7.14445 7.17120 7.22775 7.24287
5988	Alpha virt. eigenvalues -- 7.24500 7.32325 7.36831 7.37171 7.44776
5989	Alpha virt. eigenvalues -- 7.45742 7.47718 7.47937 7.50737 7.56368
5990	Alpha virt. eigenvalues -- 7.57910 7.59876 7.60296 7.64941 7.74007
5991	Alpha virt. eigenvalues -- 7.75064 7.76938 7.77341 7.78812 7.85365
5992	Alpha virt. eigenvalues -- 7.91680 7.92207 7.94370 7.96742 8.00927
5993	Alpha virt. eigenvalues -- 8.01051 8.01971 8.03351 8.05061 8.06706
5994	Alpha virt. eigenvalues -- 8.07174 8.09572 8.13936 8.16701 8.19931
5995	Alpha virt. eigenvalues -- 8.20368 8.23200 8.23969 8.27775 8.30416
5996	Alpha virt. eigenvalues -- 8.32205 8.34247 8.38222 8.41378 8.42926
5997	Alpha virt. eigenvalues -- 8.45360 8.46126 8.50846 8.52127 8.54770
5998	Alpha virt. eigenvalues -- 8.55879 8.59341 8.61280 8.67129 8.69984
5999	Alpha virt. eigenvalues -- 8.70595 8.76731 8.82920 8.84062 8.85928
6000	Alpha virt. eigenvalues -- 8.86730 8.88112 8.89569 8.89777 8.93148
6001	Alpha virt. eigenvalues -- 8.95768 8.96906 9.01098 9.08584 9.09400
6002	Alpha virt. eigenvalues -- 9.14722 9.15836 9.36643 9.40314 9.43622
6003	Alpha virt. eigenvalues -- 9.53120 9.65982 9.70587 9.71734 9.76919
6004	Alpha virt. eigenvalues -- 9.78681 9.88970 9.89782 9.93620 9.95733
6005	Alpha virt. eigenvalues -- 10.03304 10.07466 10.24940 10.39663 10.40594
6006	Alpha virt. eigenvalues -- 10.47836 10.56288 10.65603 10.70942 10.92224
6007	Alpha virt. eigenvalues -- 11.27461 11.39761 11.67698 11.77339 11.77618
6008	Alpha virt. eigenvalues -- 11.91262 12.02386 12.15259 13.31045 14.64385
6009	Alpha virt. eigenvalues -- 15.14933 24.72519 28.74030 29.02037 29.10883
6010	Alpha virt. eigenvalues -- 29.16999 38.27961 84.14580 148.08786 197.59673
6011	Alpha virt. eigenvalues -- 451.16205
6012	Condensed to atoms (all electrons):
6013	1 2 3 4 5 6
6014	1 S 15.603837 0.316373 0.353829 -0.005088 -0.000561 -0.000561
6015	2 H 0.316373 0.493293 -0.008775 0.058205 -0.005568 -0.005568
6016	3 H 0.353829 -0.008775 0.593919 0.006048 -0.000170 -0.000170
6017	4 N -0.005088 0.058205 0.006048 6.651534 0.300354 0.300354
6018	5 H -0.000561 -0.005568 -0.000170 0.300354 0.576697 0.006064
6019	6 H -0.000561 -0.005568 -0.000170 0.300354 0.006064 0.576697
6020	7 C 0.003559 -0.012459 -0.001015 0.271802 -0.041560 -0.041560
6021	8 H 0.000279 0.001993 0.000023 -0.054468 0.002664 0.002664
6022	9 H 0.001028 -0.000160 0.000073 -0.054238 -0.013983 -0.001239
6023	10 H 0.001028 -0.000160 0.000073 -0.054238 -0.001239 -0.013983
6024	7 8 9 10
6025	1 S 0.003559 0.000279 0.001028 0.001028
6026	2 H -0.012459 0.001993 -0.000160 -0.000160
6027	3 H -0.001015 0.000023 0.000073 0.000073
6028	4 N 0.271802 -0.054468 -0.054238 -0.054238
6029	5 H -0.041560 0.002664 -0.013983 -0.001239
6030	6 H -0.041560 0.002664 -0.001239 -0.013983
6031	7 C 4.611004 0.395940 0.415936 0.415936
6032	8 H 0.395940 0.646760 -0.017093 -0.017093
6033	9 H 0.415936 -0.017093 0.633477 -0.013623
6034	10 H 0.415936 -0.017093 -0.013623 0.633477
6035	Mulliken charges:
6036	1
6037	1 S -0.273724
6038	2 H 0.162825
6039	3 H 0.056164
6040	4 N -0.420264
6041	5 H 0.177303
6042	6 H 0.177303
6043	7 C -0.017584
6044	8 H 0.038333
6045	9 H 0.049823
6046	10 H 0.049823
6047	Sum of Mulliken charges = -0.00000
6048	Mulliken charges with hydrogens summed into heavy atoms:
6049	1
6050	1 S -0.054735
6051	4 N -0.065659
6052	7 C 0.120394
6053	APT charges:
6054	1
6055	1 S -0.270346
6056	2 H 0.275630
6057	3 H 0.036140
6058	4 N -0.504900
6059	5 H 0.123272
6060	6 H 0.123272
6061	7 C 0.297873
6062	8 H -0.065701
6063	9 H -0.007620
6064	10 H -0.007620
6065	Sum of APT charges = 0.00000
6066	APT charges with hydrogens summed into heavy atoms:
6067	1
6068	1 S 0.041424
6069	4 N -0.258357
6070	7 C 0.216933
6071	Electronic spatial extent (au): <R**2>= 547.8575
6072	Charge= -0.0000 electrons
6073	Dipole moment (field-independent basis, Debye):
6074	X= 2.5591 Y= -1.6432 Z= -0.0000 Tot= 3.0412
6075	Quadrupole moment (field-independent basis, Debye-Ang):
6076	XX= -27.4010 YY= -26.1138 ZZ= -29.5779
6077	XY= 0.2582 XZ= -0.0000 YZ= -0.0000
6078	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
6079	XX= 0.2966 YY= 1.5837 ZZ= -1.8803
6080	XY= 0.2582 XZ= -0.0000 YZ= -0.0000
6081	Octapole moment (field-independent basis, Debye-Ang**2):
6082	XXX= 15.4062 YYY= 5.8169 ZZZ= 0.0000 XYY= 2.8617
6083	XXY= -5.7349 XXZ= 0.0000 XZZ= 6.7152 YZZ= -5.4234
6084	YYZ= -0.0000 XYZ= 0.0000
6085	Hexadecapole moment (field-independent basis, Debye-Ang**3):
6086	XXXX= -243.1004 YYYY= -421.8034 ZZZZ= -51.2107 XXXY= 116.0224
6087	XXXZ= -0.0000 YYYX= 113.6712 YYYZ= -0.0001 ZZZX= -0.0000
6088	ZZZY= -0.0000 XXYY= -118.7702 XXZZ= -48.0582 YYZZ= -88.6505
6089	XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4872
6090	N-N= 1.020263001109D+02 E-N=-1.377054849468D+03 KE= 4.941816856493D+02
6091	Exact polarizability: 54.037 -5.367 58.998 0.000 0.000 48.334
6092	Approx polarizability: 73.936 -2.915 76.524 -0.000 -0.000 67.521
6093	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
6094	-------------------------------------------------------------------
6095	Center Atomic Forces (Hartrees/Bohr)
6096	Number Number X Y Z
6097	-------------------------------------------------------------------
6098	1 16 0.000001779 -0.000003923 -0.000000000
6099	2 1 -0.000000293 0.000000392 -0.000000000
6100	3 1 -0.000000288 -0.000000198 0.000000001
6101	4 7 0.000001589 -0.000000424 -0.000000000
6102	5 1 -0.000000348 -0.000000126 -0.000000165
6103	6 1 -0.000000349 -0.000000126 0.000000165
6104	7 6 -0.000001526 0.000002792 0.000000000
6105	8 1 -0.000000633 0.000000725 0.000000000
6106	9 1 0.000000034 0.000000444 -0.000000089
6107	10 1 0.000000034 0.000000444 0.000000089
6108	-------------------------------------------------------------------
6109	Cartesian Forces: Max 0.000003923 RMS 0.000001055
6110	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
6111	Re-enter D2Numr: normal mode 2 step-up number 1
6112	Basis read from rwf: (5D, 7F)
6113	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
6114	18 alpha electrons 18 beta electrons
6115	nuclear repulsion energy 102.0643188650 Hartrees.
6116	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
6117	Integral buffers will be 131072 words long.
6118	Raffenetti 2 integral format.
6119	Two-electron integral symmetry is turned off.
6120	Nuclear repulsion after empirical dispersion term = 102.0601587605 Hartrees.
6121	One-electron integrals computed using PRISM.
6122	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
6123	NBsUse= 434 1.00D-06 EigRej= 8.27D-07 NBFU= 434
6124	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
6125	B after Tr= -0.000093 0.000126 0.000000
6126	Rot= 1.000000 -0.000000 0.000000 0.000021 Ang= -0.00 deg.
6127	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
6128	Requested convergence on MAX density matrix=1.00D-06.
6129	Requested convergence on energy=1.00D-06.
6130	No special actions if energy rises.
6131	SCF Done: E(RB3LYP) = -495.361858108 A.U. after 6 cycles
6132	NFock= 6 Conv=0.35D-08 -V/T= 2.0024
6133	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
6134	Range of M.O.s used for correlation: 1 434
6135	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
6136	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
6137
6138	**** Warning!!: The largest alpha MO coefficient is 0.44395419D+02
6139
6140	Symmetrizing basis deriv contribution to polar:
6141	IMax=3 JMax=2 DiffMx= 0.00D+00
6142	G2DrvN: will do 11 centers at a time, making 1 passes.
6143	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
6144	End of G2Drv F.D. properties file 721 does not exist.
6145	End of G2Drv F.D. properties file 722 does not exist.
6146	End of G2Drv F.D. properties file 788 does not exist.
6147	IDoAtm=1111111111
6148	Differentiating once with respect to electric field.
6149	with respect to dipole field.
6150	Differentiating once with respect to nuclear coordinates.
6151	CalDSu exits because no D1Ps are significant.
6152	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
6153	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
6154	AX will form 30 AO Fock derivatives at one time.
6155	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.87D-01.
6156	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.64D-02.
6157	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.25D-03.
6158	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04.
6159	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.81D-06.
6160	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.01D-07.
6161	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-15 7.81D-09.
6162	InvSVY: IOpt=1 It= 1 EMax= 3.55D-15
6163	Solved reduced A of dimension 177 with 33 vectors.
6164	Isotropic polarizability for W= 0.000000 53.78 Bohr**3.
6165	End of Minotr F.D. properties file 721 does not exist.
6166	End of Minotr F.D. properties file 722 does not exist.
6167	End of Minotr F.D. properties file 788 does not exist.
6168
6169	**********************************************************************
6170
6171	Population analysis using the SCF density.
6172
6173	**********************************************************************
6174
6175	Alpha occ. eigenvalues -- -88.83209 -14.31899 -10.20175 -7.91461 -5.87748
6176	Alpha occ. eigenvalues -- -5.87442 -5.86961 -0.89687 -0.71716 -0.67856
6177	Alpha occ. eigenvalues -- -0.51284 -0.46361 -0.43178 -0.41157 -0.38712
6178	Alpha occ. eigenvalues -- -0.34805 -0.26218 -0.24368
6179	Alpha virt. eigenvalues -- -0.01354 0.01102 0.01252 0.03067 0.03129
6180	Alpha virt. eigenvalues -- 0.04478 0.05573 0.06006 0.08123 0.08566
6181	Alpha virt. eigenvalues -- 0.09862 0.09958 0.10669 0.11821 0.13129
6182	Alpha virt. eigenvalues -- 0.14255 0.14758 0.14986 0.16166 0.17408
6183	Alpha virt. eigenvalues -- 0.18798 0.19296 0.19662 0.20498 0.20916
6184	Alpha virt. eigenvalues -- 0.21666 0.22710 0.24161 0.25727 0.25822
6185	Alpha virt. eigenvalues -- 0.26402 0.26727 0.27595 0.28362 0.28727
6186	Alpha virt. eigenvalues -- 0.29363 0.30000 0.30740 0.31109 0.31608
6187	Alpha virt. eigenvalues -- 0.31969 0.33510 0.35101 0.35481 0.36133
6188	Alpha virt. eigenvalues -- 0.37196 0.37258 0.37496 0.38743 0.39671
6189	Alpha virt. eigenvalues -- 0.40400 0.41765 0.43697 0.45306 0.46077
6190	Alpha virt. eigenvalues -- 0.47145 0.47213 0.49509 0.50123 0.50785
6191	Alpha virt. eigenvalues -- 0.51879 0.53204 0.53838 0.56520 0.56917
6192	Alpha virt. eigenvalues -- 0.59934 0.61743 0.62934 0.65537 0.68813
6193	Alpha virt. eigenvalues -- 0.69437 0.69868 0.73513 0.77407 0.78028
6194	Alpha virt. eigenvalues -- 0.80356 0.80972 0.82239 0.83650 0.83743
6195	Alpha virt. eigenvalues -- 0.85176 0.85959 0.88700 0.90396 0.94605
6196	Alpha virt. eigenvalues -- 0.95410 0.96004 0.98579 0.98864 1.00155
6197	Alpha virt. eigenvalues -- 1.02862 1.05443 1.06015 1.06624 1.07963
6198	Alpha virt. eigenvalues -- 1.09236 1.09722 1.10682 1.13111 1.14555
6199	Alpha virt. eigenvalues -- 1.15429 1.16757 1.17049 1.18063 1.19537
6200	Alpha virt. eigenvalues -- 1.20646 1.21983 1.22579 1.25378 1.26171
6201	Alpha virt. eigenvalues -- 1.27897 1.31198 1.31443 1.32195 1.32363
6202	Alpha virt. eigenvalues -- 1.35586 1.37292 1.43663 1.43781 1.44840
6203	Alpha virt. eigenvalues -- 1.46694 1.50587 1.53224 1.56589 1.60821
6204	Alpha virt. eigenvalues -- 1.69292 1.69437 1.77129 1.78475 1.84225
6205	Alpha virt. eigenvalues -- 1.85190 1.89628 1.90908 1.93433 1.98707
6206	Alpha virt. eigenvalues -- 2.00150 2.01370 2.02862 2.07447 2.10337
6207	Alpha virt. eigenvalues -- 2.13805 2.14981 2.16416 2.19652 2.22446
6208	Alpha virt. eigenvalues -- 2.23598 2.26429 2.27799 2.29690 2.30478
6209	Alpha virt. eigenvalues -- 2.32239 2.33713 2.37244 2.38059 2.41741
6210	Alpha virt. eigenvalues -- 2.42305 2.43380 2.47606 2.48431 2.49841
6211	Alpha virt. eigenvalues -- 2.50300 2.54027 2.56021 2.56965 2.57655
6212	Alpha virt. eigenvalues -- 2.62047 2.63060 2.64380 2.68053 2.69174
6213	Alpha virt. eigenvalues -- 2.70550 2.71467 2.74642 2.80146 2.80425
6214	Alpha virt. eigenvalues -- 2.80934 2.82451 2.82470 2.85049 2.88338
6215	Alpha virt. eigenvalues -- 2.88554 2.90576 2.92157 2.92587 2.94424
6216	Alpha virt. eigenvalues -- 2.94435 2.98474 3.00898 3.01521 3.05069
6217	Alpha virt. eigenvalues -- 3.07253 3.08598 3.09649 3.13232 3.14296
6218	Alpha virt. eigenvalues -- 3.14930 3.19271 3.19881 3.22316 3.25467
6219	Alpha virt. eigenvalues -- 3.25979 3.28269 3.31364 3.31610 3.33875
6220	Alpha virt. eigenvalues -- 3.35936 3.38925 3.39487 3.39964 3.45824
6221	Alpha virt. eigenvalues -- 3.46789 3.51369 3.52320 3.52932 3.54087
6222	Alpha virt. eigenvalues -- 3.58276 3.63410 3.69958 3.73591 3.77796
6223	Alpha virt. eigenvalues -- 3.78923 3.79424 3.85530 3.87095 3.89536
6224	Alpha virt. eigenvalues -- 3.96266 3.96478 3.99926 4.03615 4.07541
6225	Alpha virt. eigenvalues -- 4.11781 4.14863 4.16809 4.28998 4.29200
6226	Alpha virt. eigenvalues -- 4.31387 4.37422 4.39389 4.45993 4.53122
6227	Alpha virt. eigenvalues -- 4.70313 5.03494 5.07572 5.16532 5.34678
6228	Alpha virt. eigenvalues -- 5.39259 5.40975 5.48850 5.57346 5.71005
6229	Alpha virt. eigenvalues -- 5.73074 5.80225 5.80644 5.81010 5.82302
6230	Alpha virt. eigenvalues -- 5.82545 5.85166 5.88950 5.91156 5.93637
6231	Alpha virt. eigenvalues -- 5.93715 5.96939 6.00478 6.06836 6.11256
6232	Alpha virt. eigenvalues -- 6.15515 6.16377 6.19349 6.22232 6.23276
6233	Alpha virt. eigenvalues -- 6.24944 6.30947 6.34732 6.34822 6.36571
6234	Alpha virt. eigenvalues -- 6.44423 6.48438 6.49800 6.53110 6.54582
6235	Alpha virt. eigenvalues -- 6.58441 6.59708 6.61024 6.66152 6.71730
6236	Alpha virt. eigenvalues -- 6.72192 6.77421 6.83425 6.85539 6.86094
6237	Alpha virt. eigenvalues -- 6.91976 6.94047 6.97665 7.06374 7.06718
6238	Alpha virt. eigenvalues -- 7.11699 7.14450 7.17126 7.22801 7.24289
6239	Alpha virt. eigenvalues -- 7.24496 7.32294 7.36833 7.37176 7.44774
6240	Alpha virt. eigenvalues -- 7.45728 7.47709 7.47939 7.50733 7.56326
6241	Alpha virt. eigenvalues -- 7.57908 7.59883 7.60326 7.64950 7.73992
6242	Alpha virt. eigenvalues -- 7.75058 7.76933 7.77346 7.78826 7.85356
6243	Alpha virt. eigenvalues -- 7.91710 7.92267 7.94391 7.96749 8.00920
6244	Alpha virt. eigenvalues -- 8.01036 8.01996 8.03346 8.05049 8.06704
6245	Alpha virt. eigenvalues -- 8.07227 8.09572 8.13922 8.16718 8.19962
6246	Alpha virt. eigenvalues -- 8.20370 8.23261 8.23982 8.27783 8.30415
6247	Alpha virt. eigenvalues -- 8.32206 8.34246 8.38234 8.41415 8.42927
6248	Alpha virt. eigenvalues -- 8.45364 8.46128 8.50860 8.52122 8.54776
6249	Alpha virt. eigenvalues -- 8.55922 8.59328 8.61293 8.67149 8.69990
6250	Alpha virt. eigenvalues -- 8.70623 8.76724 8.82916 8.84061 8.85920
6251	Alpha virt. eigenvalues -- 8.86766 8.88097 8.89568 8.89789 8.93159
6252	Alpha virt. eigenvalues -- 8.95799 8.96906 9.01108 9.08581 9.09463
6253	Alpha virt. eigenvalues -- 9.14719 9.15857 9.36655 9.40220 9.43624
6254	Alpha virt. eigenvalues -- 9.53189 9.66018 9.70573 9.71752 9.76993
6255	Alpha virt. eigenvalues -- 9.78681 9.88975 9.89790 9.93627 9.95742
6256	Alpha virt. eigenvalues -- 10.03289 10.07485 10.24940 10.39639 10.40594
6257	Alpha virt. eigenvalues -- 10.47837 10.56293 10.65596 10.70954 10.92201
6258	Alpha virt. eigenvalues -- 11.27466 11.39766 11.67685 11.77338 11.77622
6259	Alpha virt. eigenvalues -- 11.91267 12.02393 12.15304 13.31073 14.64371
6260	Alpha virt. eigenvalues -- 15.14956 24.72497 28.74027 29.02041 29.10871
6261	Alpha virt. eigenvalues -- 29.17034 38.27947 84.14561 148.08788 197.59653
6262	Alpha virt. eigenvalues -- 451.16176
6263	Condensed to atoms (all electrons):
6264	1 2 3 4 5 6
6265	1 S 15.603818 0.316385 0.353901 -0.005015 -0.000571 -0.000571
6266	2 H 0.316385 0.493428 -0.008815 0.058070 -0.005579 -0.005579
6267	3 H 0.353901 -0.008815 0.593938 0.006072 -0.000172 -0.000172
6268	4 N -0.005015 0.058070 0.006072 6.652701 0.299997 0.299997
6269	5 H -0.000571 -0.005579 -0.000172 0.299997 0.576876 0.006130
6270	6 H -0.000571 -0.005579 -0.000172 0.299997 0.006130 0.576876
6271	7 C 0.003460 -0.012546 -0.001027 0.271632 -0.041518 -0.041518
6272	8 H 0.000282 0.002001 0.000024 -0.054376 0.002645 0.002645
6273	9 H 0.001049 -0.000175 0.000072 -0.054254 -0.013976 -0.001248
6274	10 H 0.001049 -0.000175 0.000072 -0.054254 -0.001248 -0.013976
6275	7 8 9 10
6276	1 S 0.003460 0.000282 0.001049 0.001049
6277	2 H -0.012546 0.002001 -0.000175 -0.000175
6278	3 H -0.001027 0.000024 0.000072 0.000072
6279	4 N 0.271632 -0.054376 -0.054254 -0.054254
6280	5 H -0.041518 0.002645 -0.013976 -0.001248
6281	6 H -0.041518 0.002645 -0.001248 -0.013976
6282	7 C 4.611047 0.395877 0.415985 0.415985
6283	8 H 0.395877 0.646778 -0.017105 -0.017105
6284	9 H 0.415985 -0.017105 0.633511 -0.013599
6285	10 H 0.415985 -0.017105 -0.013599 0.633511
6286	Mulliken charges:
6287	1
6288	1 S -0.273787
6289	2 H 0.162985
6290	3 H 0.056107
6291	4 N -0.420570
6292	5 H 0.177416
6293	6 H 0.177416
6294	7 C -0.017378
6295	8 H 0.038334
6296	9 H 0.049738
6297	10 H 0.049738
6298	Sum of Mulliken charges = -0.00000
6299	Mulliken charges with hydrogens summed into heavy atoms:
6300	1
6301	1 S -0.054695
6302	4 N -0.065738
6303	7 C 0.120433
6304	APT charges:
6305	1
6306	1 S -0.270151
6307	2 H 0.275384
6308	3 H 0.036195
6309	4 N -0.504830
6310	5 H 0.123243
6311	6 H 0.123243
6312	7 C 0.297659
6313	8 H -0.065623
6314	9 H -0.007560
6315	10 H -0.007560
6316	Sum of APT charges = 0.00000
6317	APT charges with hydrogens summed into heavy atoms:
6318	1
6319	1 S 0.041428
6320	4 N -0.258344
6321	7 C 0.216917
6322	Electronic spatial extent (au): <R**2>= 547.1559
6323	Charge= -0.0000 electrons
6324	Dipole moment (field-independent basis, Debye):
6325	X= 2.5554 Y= -1.6415 Z= 0.0000 Tot= 3.0372
6326	Quadrupole moment (field-independent basis, Debye-Ang):
6327	XX= -27.3987 YY= -26.1080 ZZ= -29.5774
6328	XY= 0.2431 XZ= 0.0000 YZ= 0.0000
6329	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
6330	XX= 0.2960 YY= 1.5867 ZZ= -1.8827
6331	XY= 0.2431 XZ= 0.0000 YZ= 0.0000
6332	Octapole moment (field-independent basis, Debye-Ang**2):
6333	XXX= 15.4240 YYY= 5.8297 ZZZ= -0.0000 XYY= 2.8451
6334	XXY= -5.7396 XXZ= -0.0000 XZZ= 6.7195 YZZ= -5.4241
6335	YYZ= 0.0000 XYZ= -0.0000
6336	Hexadecapole moment (field-independent basis, Debye-Ang**3):
6337	XXXX= -242.9683 YYYY= -420.8391 ZZZZ= -51.2085 XXXY= 115.7311
6338	XXXZ= 0.0000 YYYX= 113.3932 YYYZ= 0.0001 ZZZX= 0.0000
6339	ZZZY= 0.0000 XXYY= -118.5699 XXZZ= -48.0355 YYZZ= -88.4859
6340	XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.3939
6341	N-N= 1.020601587605D+02 E-N=-1.377122396281D+03 KE= 4.941817452368D+02
6342	Exact polarizability: 54.039 -5.364 58.983 -0.000 -0.000 48.326
6343	Approx polarizability: 73.942 -2.919 76.516 0.000 0.000 67.519
6344	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
6345	-------------------------------------------------------------------
6346	Center Atomic Forces (Hartrees/Bohr)
6347	Number Number X Y Z
6348	-------------------------------------------------------------------
6349	1 16 -0.000000620 0.000003750 0.000000000
6350	2 1 -0.000000663 0.000000214 0.000000000
6351	3 1 0.000000042 -0.000000255 -0.000000001
6352	4 7 -0.000001266 -0.000001161 0.000000000
6353	5 1 -0.000000529 0.000000101 -0.000000153
6354	6 1 -0.000000529 0.000000101 0.000000153
6355	7 6 0.000002592 -0.000002599 -0.000000000
6356	8 1 0.000000187 0.000000495 -0.000000000
6357	9 1 0.000000393 -0.000000323 -0.000000126
6358	10 1 0.000000393 -0.000000323 0.000000126
6359	-------------------------------------------------------------------
6360	Cartesian Forces: Max 0.000003750 RMS 0.000001047
6361	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
6362	Re-enter D2Numr: normal mode 2 step-down number 1
6363	Basis read from rwf: (5D, 7F)
6364	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
6365	18 alpha electrons 18 beta electrons
6366	nuclear repulsion energy 102.0472559886 Hartrees.
6367	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
6368	Integral buffers will be 131072 words long.
6369	Raffenetti 2 integral format.
6370	Two-electron integral symmetry is turned off.
6371	Nuclear repulsion after empirical dispersion term = 102.0430997913 Hartrees.
6372	One-electron integrals computed using PRISM.
6373	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
6374	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434
6375	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
6376	B after Tr= -0.000000 0.000000 -0.000052
6377	Rot= 1.000000 0.000004 0.000095 0.000000 Ang= 0.01 deg.
6378	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
6379	Requested convergence on MAX density matrix=1.00D-06.
6380	Requested convergence on energy=1.00D-06.
6381	No special actions if energy rises.
6382	SCF Done: E(RB3LYP) = -495.361858092 A.U. after 5 cycles
6383	NFock= 5 Conv=0.80D-08 -V/T= 2.0024
6384	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
6385	Range of M.O.s used for correlation: 1 434
6386	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
6387	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
6388
6389	**** Warning!!: The largest alpha MO coefficient is 0.44645606D+02
6390
6391	Symmetrizing basis deriv contribution to polar:
6392	IMax=3 JMax=2 DiffMx= 0.00D+00
6393	G2DrvN: will do 11 centers at a time, making 1 passes.
6394	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
6395	End of G2Drv F.D. properties file 721 does not exist.
6396	End of G2Drv F.D. properties file 722 does not exist.
6397	End of G2Drv F.D. properties file 788 does not exist.
6398	IDoAtm=1111111111
6399	Differentiating once with respect to electric field.
6400	with respect to dipole field.
6401	Differentiating once with respect to nuclear coordinates.
6402	CalDSu exits because no D1Ps are significant.
6403	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
6404	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
6405	AX will form 30 AO Fock derivatives at one time.
6406	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01.
6407	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02.
6408	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.25D-03.
6409	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04.
6410	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.82D-06.
6411	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07.
6412	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.80D-09.
6413	InvSVY: IOpt=1 It= 1 EMax= 7.11D-15
6414	Solved reduced A of dimension 177 with 33 vectors.
6415	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
6416	End of Minotr F.D. properties file 721 does not exist.
6417	End of Minotr F.D. properties file 722 does not exist.
6418	End of Minotr F.D. properties file 788 does not exist.
6419
6420	**********************************************************************
6421
6422	Population analysis using the SCF density.
6423
6424	**********************************************************************
6425
6426	Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20177 -7.91460 -5.87747
6427	Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856
6428	Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712
6429	Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366
6430	Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130
6431	Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564
6432	Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130
6433	Alpha virt. eigenvalues -- 0.14254 0.14759 0.14980 0.16170 0.17405
6434	Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20493 0.20920
6435	Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25820
6436	Alpha virt. eigenvalues -- 0.26403 0.26725 0.27593 0.28350 0.28724
6437	Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31607
6438	Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36135
6439	Alpha virt. eigenvalues -- 0.37194 0.37264 0.37496 0.38733 0.39667
6440	Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45302 0.46082
6441	Alpha virt. eigenvalues -- 0.47147 0.47214 0.49503 0.50124 0.50791
6442	Alpha virt. eigenvalues -- 0.51876 0.53226 0.53831 0.56499 0.56911
6443	Alpha virt. eigenvalues -- 0.59944 0.61738 0.62937 0.65539 0.68810
6444	Alpha virt. eigenvalues -- 0.69441 0.69874 0.73504 0.77411 0.78031
6445	Alpha virt. eigenvalues -- 0.80362 0.80967 0.82216 0.83635 0.83732
6446	Alpha virt. eigenvalues -- 0.85169 0.85958 0.88696 0.90391 0.94598
6447	Alpha virt. eigenvalues -- 0.95417 0.95999 0.98570 0.98867 1.00148
6448	Alpha virt. eigenvalues -- 1.02865 1.05444 1.06021 1.06628 1.07960
6449	Alpha virt. eigenvalues -- 1.09221 1.09724 1.10678 1.13121 1.14551
6450	Alpha virt. eigenvalues -- 1.15441 1.16746 1.17044 1.18054 1.19530
6451	Alpha virt. eigenvalues -- 1.20641 1.21979 1.22565 1.25389 1.26204
6452	Alpha virt. eigenvalues -- 1.27905 1.31191 1.31437 1.32167 1.32368
6453	Alpha virt. eigenvalues -- 1.35590 1.37285 1.43623 1.43779 1.44844
6454	Alpha virt. eigenvalues -- 1.46705 1.50585 1.53190 1.56604 1.60802
6455	Alpha virt. eigenvalues -- 1.69292 1.69452 1.77134 1.78465 1.84208
6456	Alpha virt. eigenvalues -- 1.85189 1.89608 1.90913 1.93426 1.98707
6457	Alpha virt. eigenvalues -- 2.00152 2.01364 2.02861 2.07457 2.10332
6458	Alpha virt. eigenvalues -- 2.13796 2.14973 2.16422 2.19650 2.22449
6459	Alpha virt. eigenvalues -- 2.23592 2.26409 2.27800 2.29683 2.30483
6460	Alpha virt. eigenvalues -- 2.32243 2.33712 2.37242 2.38046 2.41732
6461	Alpha virt. eigenvalues -- 2.42306 2.43394 2.47610 2.48430 2.49822
6462	Alpha virt. eigenvalues -- 2.50300 2.54013 2.56024 2.56959 2.57651
6463	Alpha virt. eigenvalues -- 2.62044 2.63040 2.64380 2.68033 2.69171
6464	Alpha virt. eigenvalues -- 2.70539 2.71465 2.74634 2.80156 2.80409
6465	Alpha virt. eigenvalues -- 2.80935 2.82457 2.82477 2.85053 2.88349
6466	Alpha virt. eigenvalues -- 2.88542 2.90573 2.92128 2.92583 2.94416
6467	Alpha virt. eigenvalues -- 2.94438 2.98441 3.00869 3.01512 3.05080
6468	Alpha virt. eigenvalues -- 3.07231 3.08593 3.09636 3.13238 3.14286
6469	Alpha virt. eigenvalues -- 3.14937 3.19253 3.19876 3.22311 3.25467
6470	Alpha virt. eigenvalues -- 3.25994 3.28268 3.31351 3.31580 3.33874
6471	Alpha virt. eigenvalues -- 3.35928 3.38899 3.39473 3.39956 3.45821
6472	Alpha virt. eigenvalues -- 3.46801 3.51368 3.52317 3.52934 3.54101
6473	Alpha virt. eigenvalues -- 3.58288 3.63371 3.69941 3.73583 3.77790
6474	Alpha virt. eigenvalues -- 3.78923 3.79435 3.85495 3.87090 3.89542
6475	Alpha virt. eigenvalues -- 3.96205 3.96492 3.99913 4.03626 4.07542
6476	Alpha virt. eigenvalues -- 4.11797 4.14874 4.16804 4.28983 4.29198
6477	Alpha virt. eigenvalues -- 4.31365 4.37420 4.39378 4.45958 4.53098
6478	Alpha virt. eigenvalues -- 4.70337 5.03442 5.07567 5.16533 5.34671
6479	Alpha virt. eigenvalues -- 5.39256 5.40971 5.48856 5.57345 5.71005
6480	Alpha virt. eigenvalues -- 5.73088 5.80221 5.80643 5.81010 5.82289
6481	Alpha virt. eigenvalues -- 5.82542 5.85157 5.88943 5.91150 5.93635
6482	Alpha virt. eigenvalues -- 5.93710 5.96936 6.00475 6.06830 6.11254
6483	Alpha virt. eigenvalues -- 6.15502 6.16374 6.19347 6.22216 6.23273
6484	Alpha virt. eigenvalues -- 6.24934 6.30943 6.34732 6.34818 6.36567
6485	Alpha virt. eigenvalues -- 6.44416 6.48433 6.49803 6.53103 6.54574
6486	Alpha virt. eigenvalues -- 6.58453 6.59693 6.61020 6.66159 6.71709
6487	Alpha virt. eigenvalues -- 6.72193 6.77431 6.83421 6.85545 6.86094
6488	Alpha virt. eigenvalues -- 6.91972 6.94036 6.97671 7.06373 7.06761
6489	Alpha virt. eigenvalues -- 7.11689 7.14447 7.17122 7.22787 7.24286
6490	Alpha virt. eigenvalues -- 7.24498 7.32309 7.36829 7.37171 7.44773
6491	Alpha virt. eigenvalues -- 7.45731 7.47713 7.47937 7.50732 7.56345
6492	Alpha virt. eigenvalues -- 7.57909 7.59862 7.60329 7.64944 7.74000
6493	Alpha virt. eigenvalues -- 7.75060 7.76934 7.77344 7.78820 7.85358
6494	Alpha virt. eigenvalues -- 7.91693 7.92238 7.94380 7.96746 8.00914
6495	Alpha virt. eigenvalues -- 8.01053 8.01982 8.03348 8.05055 8.06701
6496	Alpha virt. eigenvalues -- 8.07204 8.09572 8.13929 8.16708 8.19946
6497	Alpha virt. eigenvalues -- 8.20368 8.23229 8.23974 8.27778 8.30414
6498	Alpha virt. eigenvalues -- 8.32205 8.34245 8.38227 8.41395 8.42926
6499	Alpha virt. eigenvalues -- 8.45361 8.46125 8.50852 8.52124 8.54772
6500	Alpha virt. eigenvalues -- 8.55899 8.59334 8.61286 8.67138 8.69986
6501	Alpha virt. eigenvalues -- 8.70608 8.76727 8.82917 8.84061 8.85923
6502	Alpha virt. eigenvalues -- 8.86748 8.88104 8.89566 8.89781 8.93153
6503	Alpha virt. eigenvalues -- 8.95783 8.96905 9.01103 9.08581 9.09431
6504	Alpha virt. eigenvalues -- 9.14718 9.15846 9.36647 9.40265 9.43621
6505	Alpha virt. eigenvalues -- 9.53154 9.65997 9.70576 9.71741 9.76954
6506	Alpha virt. eigenvalues -- 9.78679 9.88967 9.89779 9.93622 9.95732
6507	Alpha virt. eigenvalues -- 10.03295 10.07470 10.24937 10.39646 10.40593
6508	Alpha virt. eigenvalues -- 10.47831 10.56285 10.65597 10.70947 10.92211
6509	Alpha virt. eigenvalues -- 11.27460 11.39761 11.67689 11.77335 11.77618
6510	Alpha virt. eigenvalues -- 11.91263 12.02390 12.15284 13.31051 14.64376
6511	Alpha virt. eigenvalues -- 15.14939 24.72508 28.74028 29.02035 29.10877
6512	Alpha virt. eigenvalues -- 29.17016 38.27951 84.14570 148.08782 197.59660
6513	Alpha virt. eigenvalues -- 451.16190
6514	Condensed to atoms (all electrons):
6515	1 2 3 4 5 6
6516	1 S 15.603829 0.316379 0.353864 -0.005053 -0.000562 -0.000569
6517	2 H 0.316379 0.493359 -0.008794 0.058137 -0.005606 -0.005541
6518	3 H 0.353864 -0.008794 0.593928 0.006060 -0.000180 -0.000162
6519	4 N -0.005053 0.058137 0.006060 6.652128 0.300150 0.300199
6520	5 H -0.000562 -0.005606 -0.000180 0.300150 0.576974 0.006096
6521	6 H -0.000569 -0.005541 -0.000162 0.300199 0.006096 0.576603
6522	7 C 0.003510 -0.012502 -0.001021 0.271713 -0.041442 -0.041636
6523	8 H 0.000280 0.001997 0.000023 -0.054421 0.002523 0.002784
6524	9 H 0.001059 -0.000210 0.000071 -0.054304 -0.013962 -0.001299
6525	10 H 0.001019 -0.000125 0.000075 -0.054190 -0.001188 -0.013995
6526	7 8 9 10
6527	1 S 0.003510 0.000280 0.001059 0.001019
6528	2 H -0.012502 0.001997 -0.000210 -0.000125
6529	3 H -0.001021 0.000023 0.000071 0.000075
6530	4 N 0.271713 -0.054421 -0.054304 -0.054190
6531	5 H -0.041442 0.002523 -0.013962 -0.001188
6532	6 H -0.041636 0.002784 -0.001299 -0.013995
6533	7 C 4.611023 0.395909 0.416017 0.415909
6534	8 H 0.395909 0.646767 -0.017070 -0.017126
6535	9 H 0.416017 -0.017070 0.633621 -0.013611
6536	10 H 0.415909 -0.017126 -0.013611 0.633361
6537	Mulliken charges:
6538	1
6539	1 S -0.273756
6540	2 H 0.162905
6541	3 H 0.056136
6542	4 N -0.420417
6543	5 H 0.177198
6544	6 H 0.177521
6545	7 C -0.017479
6546	8 H 0.038333
6547	9 H 0.049688
6548	10 H 0.049871
6549	Sum of Mulliken charges = -0.00000
6550	Mulliken charges with hydrogens summed into heavy atoms:
6551	1
6552	1 S -0.054715
6553	4 N -0.065699
6554	7 C 0.120413
6555	APT charges:
6556	1
6557	1 S -0.270248
6558	2 H 0.275507
6559	3 H 0.036168
6560	4 N -0.504864
6561	5 H 0.123380
6562	6 H 0.123132
6563	7 C 0.297776
6564	8 H -0.065665
6565	9 H -0.007594
6566	10 H -0.007591
6567	Sum of APT charges = 0.00000
6568	APT charges with hydrogens summed into heavy atoms:
6569	1
6570	1 S 0.041426
6571	4 N -0.258352
6572	7 C 0.216926
6573	Electronic spatial extent (au): <R**2>= 547.5069
6574	Charge= 0.0000 electrons
6575	Dipole moment (field-independent basis, Debye):
6576	X= 2.5572 Y= -1.6423 Z= 0.0011 Tot= 3.0392
6577	Quadrupole moment (field-independent basis, Debye-Ang):
6578	XX= -27.3999 YY= -26.1110 ZZ= -29.5777
6579	XY= 0.2507 XZ= -0.0018 YZ= -0.0021
6580	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
6581	XX= 0.2963 YY= 1.5852 ZZ= -1.8815
6582	XY= 0.2507 XZ= -0.0018 YZ= -0.0021
6583	Octapole moment (field-independent basis, Debye-Ang**2):
6584	XXX= 15.4150 YYY= 5.8237 ZZZ= 0.0002 XYY= 2.8534
6585	XXY= -5.7372 XXZ= 0.0051 XZZ= 6.7173 YZZ= -5.4237
6586	YYZ= -0.0261 XYZ= 0.0069
6587	Hexadecapole moment (field-independent basis, Debye-Ang**3):
6588	XXXX= -243.0346 YYYY= -421.3231 ZZZZ= -51.2099 XXXY= 115.8767
6589	XXXZ= -0.0516 YYYX= 113.5322 YYYZ= -0.0519 ZZZX= 0.0243
6590	ZZZY= 0.0038 XXYY= -118.6702 XXZZ= -48.0470 YYZZ= -88.5683
6591	XXYZ= 0.0296 YYXZ= -0.0002 ZZXY= 41.4405
6592	N-N= 1.020430997913D+02 E-N=-1.377088306741D+03 KE= 4.941816563442D+02
6593	Exact polarizability: 54.038 -5.366 58.991 0.007 -0.003 48.330
6594	Approx polarizability: 73.940 -2.917 76.520 -0.006 -0.004 67.520
6595	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
6596	-------------------------------------------------------------------
6597	Center Atomic Forces (Hartrees/Bohr)
6598	Number Number X Y Z
6599	-------------------------------------------------------------------
6600	1 16 0.000001431 0.000000342 -0.000002928
6601	2 1 -0.000000849 0.000000329 0.000000559
6602	3 1 -0.000000581 -0.000000715 0.000000730
6603	4 7 0.000004906 -0.000000178 0.000001945
6604	5 1 -0.000001719 -0.000000542 -0.000004407
6605	6 1 -0.000003167 0.000000641 0.000003730
6606	7 6 -0.000003379 -0.000003224 0.000000162
6607	8 1 -0.000003588 0.000004997 -0.000001500
6608	9 1 0.000004425 -0.000001644 -0.000004577
6609	10 1 0.000002521 -0.000000005 0.000006284
6610	-------------------------------------------------------------------
6611	Cartesian Forces: Max 0.000006284 RMS 0.000002824
6612	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
6613	Re-enter D2Numr: normal mode 3 step-up number 1
6614	Basis read from rwf: (5D, 7F)
6615	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
6616	18 alpha electrons 18 beta electrons
6617	nuclear repulsion energy 102.0472559744 Hartrees.
6618	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
6619	Integral buffers will be 131072 words long.
6620	Raffenetti 2 integral format.
6621	Two-electron integral symmetry is turned off.
6622	Nuclear repulsion after empirical dispersion term = 102.0430997772 Hartrees.
6623	One-electron integrals computed using PRISM.
6624	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
6625	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434
6626	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
6627	B after Tr= 0.000000 -0.000000 0.000052
6628	Rot= 1.000000 -0.000004 -0.000095 0.000000 Ang= -0.01 deg.
6629	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
6630	Requested convergence on MAX density matrix=1.00D-06.
6631	Requested convergence on energy=1.00D-06.
6632	No special actions if energy rises.
6633	SCF Done: E(RB3LYP) = -495.361858092 A.U. after 5 cycles
6634	NFock= 5 Conv=0.80D-08 -V/T= 2.0024
6635	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
6636	Range of M.O.s used for correlation: 1 434
6637	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
6638	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
6639
6640	**** Warning!!: The largest alpha MO coefficient is 0.44645607D+02
6641
6642	Symmetrizing basis deriv contribution to polar:
6643	IMax=3 JMax=2 DiffMx= 0.00D+00
6644	G2DrvN: will do 11 centers at a time, making 1 passes.
6645	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
6646	End of G2Drv F.D. properties file 721 does not exist.
6647	End of G2Drv F.D. properties file 722 does not exist.
6648	End of G2Drv F.D. properties file 788 does not exist.
6649	IDoAtm=1111111111
6650	Differentiating once with respect to electric field.
6651	with respect to dipole field.
6652	Differentiating once with respect to nuclear coordinates.
6653	CalDSu exits because no D1Ps are significant.
6654	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
6655	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
6656	AX will form 30 AO Fock derivatives at one time.
6657	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01.
6658	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02.
6659	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.25D-03.
6660	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04.
6661	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.82D-06.
6662	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07.
6663	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.81D-09.
6664	InvSVY: IOpt=1 It= 1 EMax= 3.55D-15
6665	Solved reduced A of dimension 177 with 33 vectors.
6666	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
6667	End of Minotr F.D. properties file 721 does not exist.
6668	End of Minotr F.D. properties file 722 does not exist.
6669	End of Minotr F.D. properties file 788 does not exist.
6670
6671	**********************************************************************
6672
6673	Population analysis using the SCF density.
6674
6675	**********************************************************************
6676
6677	Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20177 -7.91460 -5.87747
6678	Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856
6679	Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712
6680	Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366
6681	Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130
6682	Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564
6683	Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130
6684	Alpha virt. eigenvalues -- 0.14254 0.14759 0.14980 0.16170 0.17405
6685	Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20493 0.20920
6686	Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25820
6687	Alpha virt. eigenvalues -- 0.26403 0.26725 0.27593 0.28350 0.28724
6688	Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31607
6689	Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36135
6690	Alpha virt. eigenvalues -- 0.37194 0.37264 0.37496 0.38733 0.39667
6691	Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45302 0.46082
6692	Alpha virt. eigenvalues -- 0.47147 0.47214 0.49503 0.50124 0.50791
6693	Alpha virt. eigenvalues -- 0.51876 0.53226 0.53831 0.56499 0.56911
6694	Alpha virt. eigenvalues -- 0.59944 0.61738 0.62937 0.65539 0.68810
6695	Alpha virt. eigenvalues -- 0.69441 0.69874 0.73504 0.77411 0.78031
6696	Alpha virt. eigenvalues -- 0.80362 0.80967 0.82216 0.83635 0.83732
6697	Alpha virt. eigenvalues -- 0.85169 0.85958 0.88696 0.90391 0.94598
6698	Alpha virt. eigenvalues -- 0.95417 0.95999 0.98570 0.98867 1.00148
6699	Alpha virt. eigenvalues -- 1.02865 1.05444 1.06021 1.06628 1.07960
6700	Alpha virt. eigenvalues -- 1.09221 1.09724 1.10678 1.13121 1.14551
6701	Alpha virt. eigenvalues -- 1.15441 1.16746 1.17044 1.18054 1.19530
6702	Alpha virt. eigenvalues -- 1.20641 1.21979 1.22565 1.25389 1.26204
6703	Alpha virt. eigenvalues -- 1.27905 1.31191 1.31437 1.32167 1.32368
6704	Alpha virt. eigenvalues -- 1.35590 1.37285 1.43623 1.43779 1.44844
6705	Alpha virt. eigenvalues -- 1.46705 1.50585 1.53190 1.56604 1.60802
6706	Alpha virt. eigenvalues -- 1.69292 1.69452 1.77134 1.78465 1.84208
6707	Alpha virt. eigenvalues -- 1.85189 1.89608 1.90913 1.93426 1.98707
6708	Alpha virt. eigenvalues -- 2.00152 2.01364 2.02861 2.07457 2.10332
6709	Alpha virt. eigenvalues -- 2.13796 2.14973 2.16422 2.19650 2.22449
6710	Alpha virt. eigenvalues -- 2.23592 2.26409 2.27800 2.29683 2.30483
6711	Alpha virt. eigenvalues -- 2.32243 2.33712 2.37242 2.38046 2.41732
6712	Alpha virt. eigenvalues -- 2.42306 2.43394 2.47610 2.48430 2.49822
6713	Alpha virt. eigenvalues -- 2.50300 2.54013 2.56024 2.56959 2.57651
6714	Alpha virt. eigenvalues -- 2.62044 2.63040 2.64380 2.68033 2.69171
6715	Alpha virt. eigenvalues -- 2.70539 2.71465 2.74634 2.80156 2.80409
6716	Alpha virt. eigenvalues -- 2.80935 2.82457 2.82477 2.85053 2.88349
6717	Alpha virt. eigenvalues -- 2.88542 2.90573 2.92128 2.92583 2.94416
6718	Alpha virt. eigenvalues -- 2.94438 2.98441 3.00869 3.01512 3.05080
6719	Alpha virt. eigenvalues -- 3.07231 3.08593 3.09636 3.13238 3.14286
6720	Alpha virt. eigenvalues -- 3.14937 3.19253 3.19876 3.22311 3.25467
6721	Alpha virt. eigenvalues -- 3.25994 3.28268 3.31351 3.31580 3.33874
6722	Alpha virt. eigenvalues -- 3.35928 3.38899 3.39473 3.39956 3.45821
6723	Alpha virt. eigenvalues -- 3.46801 3.51368 3.52317 3.52934 3.54101
6724	Alpha virt. eigenvalues -- 3.58288 3.63371 3.69941 3.73583 3.77790
6725	Alpha virt. eigenvalues -- 3.78923 3.79435 3.85495 3.87090 3.89542
6726	Alpha virt. eigenvalues -- 3.96205 3.96492 3.99913 4.03626 4.07542
6727	Alpha virt. eigenvalues -- 4.11797 4.14874 4.16804 4.28983 4.29198
6728	Alpha virt. eigenvalues -- 4.31365 4.37420 4.39378 4.45958 4.53098
6729	Alpha virt. eigenvalues -- 4.70337 5.03442 5.07567 5.16533 5.34671
6730	Alpha virt. eigenvalues -- 5.39256 5.40971 5.48856 5.57345 5.71005
6731	Alpha virt. eigenvalues -- 5.73088 5.80221 5.80643 5.81010 5.82289
6732	Alpha virt. eigenvalues -- 5.82542 5.85157 5.88943 5.91150 5.93635
6733	Alpha virt. eigenvalues -- 5.93710 5.96936 6.00475 6.06830 6.11254
6734	Alpha virt. eigenvalues -- 6.15502 6.16374 6.19347 6.22216 6.23273
6735	Alpha virt. eigenvalues -- 6.24934 6.30943 6.34732 6.34818 6.36567
6736	Alpha virt. eigenvalues -- 6.44416 6.48433 6.49803 6.53103 6.54574
6737	Alpha virt. eigenvalues -- 6.58453 6.59693 6.61020 6.66159 6.71709
6738	Alpha virt. eigenvalues -- 6.72193 6.77431 6.83421 6.85545 6.86094
6739	Alpha virt. eigenvalues -- 6.91972 6.94036 6.97671 7.06373 7.06761
6740	Alpha virt. eigenvalues -- 7.11689 7.14447 7.17122 7.22787 7.24286
6741	Alpha virt. eigenvalues -- 7.24498 7.32309 7.36829 7.37171 7.44773
6742	Alpha virt. eigenvalues -- 7.45731 7.47713 7.47937 7.50732 7.56345
6743	Alpha virt. eigenvalues -- 7.57909 7.59862 7.60329 7.64944 7.74000
6744	Alpha virt. eigenvalues -- 7.75060 7.76934 7.77344 7.78820 7.85358
6745	Alpha virt. eigenvalues -- 7.91693 7.92238 7.94380 7.96746 8.00914
6746	Alpha virt. eigenvalues -- 8.01053 8.01982 8.03348 8.05055 8.06701
6747	Alpha virt. eigenvalues -- 8.07204 8.09572 8.13929 8.16708 8.19946
6748	Alpha virt. eigenvalues -- 8.20368 8.23229 8.23974 8.27778 8.30414
6749	Alpha virt. eigenvalues -- 8.32205 8.34245 8.38227 8.41395 8.42926
6750	Alpha virt. eigenvalues -- 8.45361 8.46125 8.50852 8.52124 8.54772
6751	Alpha virt. eigenvalues -- 8.55899 8.59334 8.61286 8.67138 8.69986
6752	Alpha virt. eigenvalues -- 8.70608 8.76727 8.82917 8.84061 8.85923
6753	Alpha virt. eigenvalues -- 8.86748 8.88104 8.89566 8.89781 8.93153
6754	Alpha virt. eigenvalues -- 8.95783 8.96905 9.01103 9.08581 9.09431
6755	Alpha virt. eigenvalues -- 9.14718 9.15846 9.36647 9.40265 9.43621
6756	Alpha virt. eigenvalues -- 9.53154 9.65997 9.70576 9.71741 9.76954
6757	Alpha virt. eigenvalues -- 9.78679 9.88967 9.89779 9.93622 9.95732
6758	Alpha virt. eigenvalues -- 10.03295 10.07470 10.24937 10.39646 10.40593
6759	Alpha virt. eigenvalues -- 10.47831 10.56285 10.65597 10.70947 10.92211
6760	Alpha virt. eigenvalues -- 11.27460 11.39761 11.67689 11.77335 11.77618
6761	Alpha virt. eigenvalues -- 11.91263 12.02390 12.15284 13.31051 14.64376
6762	Alpha virt. eigenvalues -- 15.14939 24.72508 28.74028 29.02035 29.10877
6763	Alpha virt. eigenvalues -- 29.17016 38.27951 84.14570 148.08782 197.59660
6764	Alpha virt. eigenvalues -- 451.16190
6765	Condensed to atoms (all electrons):
6766	1 2 3 4 5 6
6767	1 S 15.603829 0.316379 0.353864 -0.005053 -0.000569 -0.000562
6768	2 H 0.316379 0.493359 -0.008794 0.058137 -0.005541 -0.005606
6769	3 H 0.353864 -0.008794 0.593928 0.006060 -0.000162 -0.000180
6770	4 N -0.005053 0.058137 0.006060 6.652128 0.300199 0.300150
6771	5 H -0.000569 -0.005541 -0.000162 0.300199 0.576603 0.006096
6772	6 H -0.000562 -0.005606 -0.000180 0.300150 0.006096 0.576974
6773	7 C 0.003510 -0.012502 -0.001021 0.271713 -0.041636 -0.041442
6774	8 H 0.000280 0.001997 0.000023 -0.054421 0.002784 0.002523
6775	9 H 0.001019 -0.000125 0.000075 -0.054190 -0.013995 -0.001188
6776	10 H 0.001059 -0.000210 0.000071 -0.054304 -0.001299 -0.013962
6777	7 8 9 10
6778	1 S 0.003510 0.000280 0.001019 0.001059
6779	2 H -0.012502 0.001997 -0.000125 -0.000210
6780	3 H -0.001021 0.000023 0.000075 0.000071
6781	4 N 0.271713 -0.054421 -0.054190 -0.054304
6782	5 H -0.041636 0.002784 -0.013995 -0.001299
6783	6 H -0.041442 0.002523 -0.001188 -0.013962
6784	7 C 4.611023 0.395909 0.415909 0.416017
6785	8 H 0.395909 0.646767 -0.017126 -0.017070
6786	9 H 0.415909 -0.017126 0.633361 -0.013611
6787	10 H 0.416017 -0.017070 -0.013611 0.633621
6788	Mulliken charges:
6789	1
6790	1 S -0.273756
6791	2 H 0.162905
6792	3 H 0.056136
6793	4 N -0.420417
6794	5 H 0.177521
6795	6 H 0.177198
6796	7 C -0.017479
6797	8 H 0.038333
6798	9 H 0.049871
6799	10 H 0.049688
6800	Sum of Mulliken charges = -0.00000
6801	Mulliken charges with hydrogens summed into heavy atoms:
6802	1
6803	1 S -0.054715
6804	4 N -0.065699
6805	7 C 0.120413
6806	APT charges:
6807	1
6808	1 S -0.270248
6809	2 H 0.275507
6810	3 H 0.036168
6811	4 N -0.504864
6812	5 H 0.123132
6813	6 H 0.123380
6814	7 C 0.297776
6815	8 H -0.065665
6816	9 H -0.007591
6817	10 H -0.007594
6818	Sum of APT charges = 0.00000
6819	APT charges with hydrogens summed into heavy atoms:
6820	1
6821	1 S 0.041426
6822	4 N -0.258352
6823	7 C 0.216926
6824	Electronic spatial extent (au): <R**2>= 547.5069
6825	Charge= -0.0000 electrons
6826	Dipole moment (field-independent basis, Debye):
6827	X= 2.5572 Y= -1.6423 Z= -0.0011 Tot= 3.0392
6828	Quadrupole moment (field-independent basis, Debye-Ang):
6829	XX= -27.3999 YY= -26.1110 ZZ= -29.5777
6830	XY= 0.2507 XZ= 0.0018 YZ= 0.0021
6831	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
6832	XX= 0.2963 YY= 1.5852 ZZ= -1.8815
6833	XY= 0.2507 XZ= 0.0018 YZ= 0.0021
6834	Octapole moment (field-independent basis, Debye-Ang**2):
6835	XXX= 15.4150 YYY= 5.8237 ZZZ= -0.0002 XYY= 2.8534
6836	XXY= -5.7372 XXZ= -0.0051 XZZ= 6.7173 YZZ= -5.4237
6837	YYZ= 0.0261 XYZ= -0.0069
6838	Hexadecapole moment (field-independent basis, Debye-Ang**3):
6839	XXXX= -243.0346 YYYY= -421.3231 ZZZZ= -51.2099 XXXY= 115.8767
6840	XXXZ= 0.0516 YYYX= 113.5322 YYYZ= 0.0519 ZZZX= -0.0243
6841	ZZZY= -0.0038 XXYY= -118.6702 XXZZ= -48.0470 YYZZ= -88.5683
6842	XXYZ= -0.0296 YYXZ= 0.0002 ZZXY= 41.4405
6843	N-N= 1.020430997772D+02 E-N=-1.377088306712D+03 KE= 4.941816563440D+02
6844	Exact polarizability: 54.038 -5.366 58.991 -0.007 0.003 48.330
6845	Approx polarizability: 73.940 -2.917 76.520 0.006 0.004 67.520
6846	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
6847	-------------------------------------------------------------------
6848	Center Atomic Forces (Hartrees/Bohr)
6849	Number Number X Y Z
6850	-------------------------------------------------------------------
6851	1 16 0.000001431 0.000000342 0.000002928
6852	2 1 -0.000000849 0.000000329 -0.000000559
6853	3 1 -0.000000581 -0.000000715 -0.000000730
6854	4 7 0.000004906 -0.000000178 -0.000001945
6855	5 1 -0.000003167 0.000000641 -0.000003730
6856	6 1 -0.000001719 -0.000000542 0.000004407
6857	7 6 -0.000003379 -0.000003224 -0.000000162
6858	8 1 -0.000003588 0.000004997 0.000001500
6859	9 1 0.000002521 -0.000000005 -0.000006284
6860	10 1 0.000004425 -0.000001644 0.000004577
6861	-------------------------------------------------------------------
6862	Cartesian Forces: Max 0.000006284 RMS 0.000002824
6863	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
6864	Re-enter D2Numr: normal mode 3 step-down number 1
6865	Basis read from rwf: (5D, 7F)
6866	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
6867	18 alpha electrons 18 beta electrons
6868	nuclear repulsion energy 102.0207794926 Hartrees.
6869	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
6870	Integral buffers will be 131072 words long.
6871	Raffenetti 2 integral format.
6872	Two-electron integral symmetry is turned off.
6873	Nuclear repulsion after empirical dispersion term = 102.0166275641 Hartrees.
6874	One-electron integrals computed using PRISM.
6875	NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436
6876	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434
6877	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
6878	B after Tr= 0.000012 -0.000028 0.000000
6879	Rot= 1.000000 -0.000000 -0.000000 0.000011 Ang= 0.00 deg.
6880	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
6881	Requested convergence on MAX density matrix=1.00D-06.
6882	Requested convergence on energy=1.00D-06.
6883	No special actions if energy rises.
6884	SCF Done: E(RB3LYP) = -495.361857987 A.U. after 6 cycles
6885	NFock= 6 Conv=0.31D-08 -V/T= 2.0024
6886	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
6887	Range of M.O.s used for correlation: 1 434
6888	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
6889	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
6890
6891	**** Warning!!: The largest alpha MO coefficient is 0.44355925D+02
6892
6893	Symmetrizing basis deriv contribution to polar:
6894	IMax=3 JMax=2 DiffMx= 0.00D+00
6895	G2DrvN: will do 11 centers at a time, making 1 passes.
6896	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
6897	End of G2Drv F.D. properties file 721 does not exist.
6898	End of G2Drv F.D. properties file 722 does not exist.
6899	End of G2Drv F.D. properties file 788 does not exist.
6900	IDoAtm=1111111111
6901	Differentiating once with respect to electric field.
6902	with respect to dipole field.
6903	Differentiating once with respect to nuclear coordinates.
6904	CalDSu exits because no D1Ps are significant.
6905	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
6906	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
6907	AX will form 30 AO Fock derivatives at one time.
6908	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.87D-01.
6909	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.64D-02.
6910	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.24D-03.
6911	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04.
6912	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.69D-09 6.80D-06.
6913	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.83D-12 2.00D-07.
6914	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.67D-15 7.79D-09.
6915	InvSVY: IOpt=1 It= 1 EMax= 2.66D-15
6916	Solved reduced A of dimension 177 with 33 vectors.
6917	Isotropic polarizability for W= 0.000000 53.78 Bohr**3.
6918	End of Minotr F.D. properties file 721 does not exist.
6919	End of Minotr F.D. properties file 722 does not exist.
6920	End of Minotr F.D. properties file 788 does not exist.
6921
6922	**********************************************************************
6923
6924	Population analysis using the SCF density.
6925
6926	**********************************************************************
6927
6928	Alpha occ. eigenvalues -- -88.83220 -14.31892 -10.20172 -7.91472 -5.87759
6929	Alpha occ. eigenvalues -- -5.87453 -5.86972 -0.89679 -0.71725 -0.67851
6930	Alpha occ. eigenvalues -- -0.51277 -0.46352 -0.43173 -0.41164 -0.38707
6931	Alpha occ. eigenvalues -- -0.34810 -0.26216 -0.24375
6932	Alpha virt. eigenvalues -- -0.01353 0.01099 0.01252 0.03068 0.03124
6933	Alpha virt. eigenvalues -- 0.04476 0.05571 0.06005 0.08126 0.08565
6934	Alpha virt. eigenvalues -- 0.09848 0.09955 0.10669 0.11813 0.13128
6935	Alpha virt. eigenvalues -- 0.14255 0.14758 0.14983 0.16169 0.17406
6936	Alpha virt. eigenvalues -- 0.18796 0.19291 0.19660 0.20492 0.20912
6937	Alpha virt. eigenvalues -- 0.21659 0.22705 0.24154 0.25726 0.25822
6938	Alpha virt. eigenvalues -- 0.26393 0.26728 0.27594 0.28351 0.28725
6939	Alpha virt. eigenvalues -- 0.29363 0.30003 0.30737 0.31106 0.31608
6940	Alpha virt. eigenvalues -- 0.31956 0.33509 0.35088 0.35480 0.36125
6941	Alpha virt. eigenvalues -- 0.37187 0.37256 0.37499 0.38735 0.39663
6942	Alpha virt. eigenvalues -- 0.40391 0.41769 0.43685 0.45297 0.46083
6943	Alpha virt. eigenvalues -- 0.47138 0.47211 0.49501 0.50125 0.50772
6944	Alpha virt. eigenvalues -- 0.51870 0.53195 0.53830 0.56507 0.56909
6945	Alpha virt. eigenvalues -- 0.59940 0.61743 0.62934 0.65540 0.68814
6946	Alpha virt. eigenvalues -- 0.69425 0.69856 0.73538 0.77414 0.78029
6947	Alpha virt. eigenvalues -- 0.80352 0.80959 0.82210 0.83635 0.83726
6948	Alpha virt. eigenvalues -- 0.85171 0.85945 0.88699 0.90366 0.94595
6949	Alpha virt. eigenvalues -- 0.95404 0.95984 0.98564 0.98849 1.00147
6950	Alpha virt. eigenvalues -- 1.02863 1.05438 1.06000 1.06624 1.07954
6951	Alpha virt. eigenvalues -- 1.09216 1.09713 1.10666 1.13124 1.14537
6952	Alpha virt. eigenvalues -- 1.15430 1.16740 1.17046 1.18048 1.19520
6953	Alpha virt. eigenvalues -- 1.20636 1.22006 1.22558 1.25369 1.26184
6954	Alpha virt. eigenvalues -- 1.27862 1.31180 1.31427 1.32166 1.32343
6955	Alpha virt. eigenvalues -- 1.35550 1.37270 1.43643 1.43775 1.44847
6956	Alpha virt. eigenvalues -- 1.46672 1.50580 1.53174 1.56526 1.60781
6957	Alpha virt. eigenvalues -- 1.69286 1.69433 1.77130 1.78379 1.84177
6958	Alpha virt. eigenvalues -- 1.85192 1.89603 1.90926 1.93429 1.98707
6959	Alpha virt. eigenvalues -- 2.00157 2.01385 2.02855 2.07378 2.10280
6960	Alpha virt. eigenvalues -- 2.13805 2.14962 2.16420 2.19654 2.22446
6961	Alpha virt. eigenvalues -- 2.23614 2.26399 2.27803 2.29678 2.30486
6962	Alpha virt. eigenvalues -- 2.32223 2.33691 2.37225 2.38034 2.41739
6963	Alpha virt. eigenvalues -- 2.42255 2.43341 2.47612 2.48411 2.49817
6964	Alpha virt. eigenvalues -- 2.50297 2.53991 2.56034 2.56972 2.57655
6965	Alpha virt. eigenvalues -- 2.62025 2.63029 2.64391 2.68034 2.69163
6966	Alpha virt. eigenvalues -- 2.70536 2.71461 2.74626 2.80122 2.80395
6967	Alpha virt. eigenvalues -- 2.80917 2.82421 2.82454 2.85070 2.88271
6968	Alpha virt. eigenvalues -- 2.88550 2.90538 2.92105 2.92574 2.94407
6969	Alpha virt. eigenvalues -- 2.94416 2.98420 3.00873 3.01513 3.05041
6970	Alpha virt. eigenvalues -- 3.07194 3.08586 3.09614 3.13241 3.14270
6971	Alpha virt. eigenvalues -- 3.14919 3.19237 3.19865 3.22310 3.25463
6972	Alpha virt. eigenvalues -- 3.25947 3.28257 3.31343 3.31559 3.33861
6973	Alpha virt. eigenvalues -- 3.35919 3.38879 3.39446 3.39945 3.45801
6974	Alpha virt. eigenvalues -- 3.46745 3.51333 3.52328 3.52911 3.54077
6975	Alpha virt. eigenvalues -- 3.58248 3.63342 3.69884 3.73544 3.77770
6976	Alpha virt. eigenvalues -- 3.78892 3.79423 3.85499 3.87096 3.89533
6977	Alpha virt. eigenvalues -- 3.96153 3.96436 3.99860 4.03544 4.07530
6978	Alpha virt. eigenvalues -- 4.11790 4.14843 4.16757 4.28987 4.29173
6979	Alpha virt. eigenvalues -- 4.31300 4.37401 4.39388 4.45941 4.53167
6980	Alpha virt. eigenvalues -- 4.70224 5.03346 5.07576 5.16538 5.34675
6981	Alpha virt. eigenvalues -- 5.39259 5.40976 5.48839 5.57353 5.71006
6982	Alpha virt. eigenvalues -- 5.73091 5.80223 5.80645 5.81003 5.82289
6983	Alpha virt. eigenvalues -- 5.82530 5.85156 5.88928 5.91150 5.93643
6984	Alpha virt. eigenvalues -- 5.93712 5.96938 6.00480 6.06839 6.11255
6985	Alpha virt. eigenvalues -- 6.15506 6.16384 6.19354 6.22203 6.23267
6986	Alpha virt. eigenvalues -- 6.24937 6.30948 6.34736 6.34820 6.36569
6987	Alpha virt. eigenvalues -- 6.44413 6.48422 6.49805 6.53112 6.54572
6988	Alpha virt. eigenvalues -- 6.58422 6.59737 6.61029 6.66117 6.71680
6989	Alpha virt. eigenvalues -- 6.72196 6.77415 6.83400 6.85539 6.86083
6990	Alpha virt. eigenvalues -- 6.91976 6.94038 6.97616 7.06354 7.06734
6991	Alpha virt. eigenvalues -- 7.11634 7.14433 7.17121 7.22752 7.24273
6992	Alpha virt. eigenvalues -- 7.24481 7.32232 7.36813 7.37178 7.44769
6993	Alpha virt. eigenvalues -- 7.45720 7.47711 7.47943 7.50720 7.56305
6994	Alpha virt. eigenvalues -- 7.57911 7.59884 7.60324 7.64949 7.73996
6995	Alpha virt. eigenvalues -- 7.75032 7.76919 7.77342 7.78824 7.85349
6996	Alpha virt. eigenvalues -- 7.91706 7.92239 7.94373 7.96737 8.00904
6997	Alpha virt. eigenvalues -- 8.01014 8.01965 8.03337 8.05047 8.06665
6998	Alpha virt. eigenvalues -- 8.07183 8.09561 8.13913 8.16703 8.19951
6999	Alpha virt. eigenvalues -- 8.20364 8.23190 8.23953 8.27778 8.30393
7000	Alpha virt. eigenvalues -- 8.32206 8.34246 8.38205 8.41340 8.42927
7001	Alpha virt. eigenvalues -- 8.45364 8.46133 8.50849 8.52117 8.54758
7002	Alpha virt. eigenvalues -- 8.55907 8.59277 8.61270 8.67108 8.69964
7003	Alpha virt. eigenvalues -- 8.70592 8.76707 8.82895 8.84049 8.85896
7004	Alpha virt. eigenvalues -- 8.86654 8.88086 8.89548 8.89786 8.93098
7005	Alpha virt. eigenvalues -- 8.95761 8.96851 9.01108 9.08583 9.09392
7006	Alpha virt. eigenvalues -- 9.14719 9.15793 9.36640 9.40099 9.43623
7007	Alpha virt. eigenvalues -- 9.53041 9.65990 9.70553 9.71740 9.76905
7008	Alpha virt. eigenvalues -- 9.78681 9.88973 9.89791 9.93628 9.95733
7009	Alpha virt. eigenvalues -- 10.03291 10.07481 10.24939 10.39635 10.40584
7010	Alpha virt. eigenvalues -- 10.47839 10.56290 10.65590 10.70962 10.92173
7011	Alpha virt. eigenvalues -- 11.27475 11.39737 11.67678 11.77339 11.77622
7012	Alpha virt. eigenvalues -- 11.91259 12.02393 12.15273 13.31058 14.64358
7013	Alpha virt. eigenvalues -- 15.14918 24.72457 28.74013 29.02040 29.10859
7014	Alpha virt. eigenvalues -- 29.16993 38.27922 84.14521 148.08786 197.59618
7015	Alpha virt. eigenvalues -- 451.16114
7016	Condensed to atoms (all electrons):
7017	1 2 3 4 5 6
7018	1 S 15.603364 0.316569 0.353803 -0.004798 -0.000564 -0.000564
7019	2 H 0.316569 0.493431 -0.008732 0.057605 -0.005514 -0.005514
7020	3 H 0.353803 -0.008732 0.593828 0.006051 -0.000171 -0.000171
7021	4 N -0.004798 0.057605 0.006051 6.652696 0.300142 0.300142
7022	5 H -0.000564 -0.005514 -0.000171 0.300142 0.576892 0.006084
7023	6 H -0.000564 -0.005514 -0.000171 0.300142 0.006084 0.576892
7024	7 C 0.003406 -0.012402 -0.001021 0.271648 -0.041546 -0.041546
7025	8 H 0.000287 0.001978 0.000024 -0.054335 0.002621 0.002621
7026	9 H 0.001041 -0.000162 0.000073 -0.054255 -0.013988 -0.001231
7027	10 H 0.001041 -0.000162 0.000073 -0.054255 -0.001231 -0.013988
7028	7 8 9 10
7029	1 S 0.003406 0.000287 0.001041 0.001041
7030	2 H -0.012402 0.001978 -0.000162 -0.000162
7031	3 H -0.001021 0.000024 0.000073 0.000073
7032	4 N 0.271648 -0.054335 -0.054255 -0.054255
7033	5 H -0.041546 0.002621 -0.013988 -0.001231
7034	6 H -0.041546 0.002621 -0.001231 -0.013988
7035	7 C 4.610999 0.395886 0.415949 0.415949
7036	8 H 0.395886 0.646739 -0.017087 -0.017087
7037	9 H 0.415949 -0.017087 0.633532 -0.013624
7038	10 H 0.415949 -0.017087 -0.013624 0.633532
7039	Mulliken charges:
7040	1
7041	1 S -0.273585
7042	2 H 0.162903
7043	3 H 0.056243
7044	4 N -0.420641
7045	5 H 0.177275
7046	6 H 0.177275
7047	7 C -0.017323
7048	8 H 0.038352
7049	9 H 0.049751
7050	10 H 0.049751
7051	Sum of Mulliken charges = -0.00000
7052	Mulliken charges with hydrogens summed into heavy atoms:
7053	1
7054	1 S -0.054439
7055	4 N -0.066090
7056	7 C 0.120530
7057	APT charges:
7058	1
7059	1 S -0.269280
7060	2 H 0.274269
7061	3 H 0.036225
7062	4 N -0.504529
7063	5 H 0.123229
7064	6 H 0.123229
7065	7 C 0.297834
7066	8 H -0.065723
7067	9 H -0.007627
7068	10 H -0.007627
7069	Sum of APT charges = 0.00000
7070	APT charges with hydrogens summed into heavy atoms:
7071	1
7072	1 S 0.041214
7073	4 N -0.258070
7074	7 C 0.216856
7075	Electronic spatial extent (au): <R**2>= 547.9461
7076	Charge= -0.0000 electrons
7077	Dipole moment (field-independent basis, Debye):
7078	X= 2.5523 Y= -1.6387 Z= -0.0000 Tot= 3.0331
7079	Quadrupole moment (field-independent basis, Debye-Ang):
7080	XX= -27.3979 YY= -26.1040 ZZ= -29.5774
7081	XY= 0.2413 XZ= 0.0000 YZ= 0.0000
7082	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
7083	XX= 0.2952 YY= 1.5891 ZZ= -1.8843
7084	XY= 0.2413 XZ= 0.0000 YZ= 0.0000
7085	Octapole moment (field-independent basis, Debye-Ang**2):
7086	XXX= 15.4184 YYY= 5.8574 ZZZ= 0.0000 XYY= 2.8451
7087	XXY= -5.7422 XXZ= -0.0000 XZZ= 6.7181 YZZ= -5.4238
7088	YYZ= 0.0000 XYZ= -0.0000
7089	Hexadecapole moment (field-independent basis, Debye-Ang**3):
7090	XXXX= -243.2866 YYYY= -421.5200 ZZZZ= -51.2049 XXXY= 115.9702
7091	XXXZ= 0.0000 YYYX= 113.6383 YYYZ= 0.0000 ZZZX= -0.0000
7092	ZZZY= 0.0000 XXYY= -118.7420 XXZZ= -48.0930 YYZZ= -88.6099
7093	XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4795
7094	N-N= 1.020166275641D+02 E-N=-1.377034454192D+03 KE= 4.941814379963D+02
7095	Exact polarizability: 54.029 -5.349 58.974 -0.000 0.000 48.328
7096	Approx polarizability: 73.922 -2.902 76.502 -0.000 0.000 67.514
7097	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
7098	-------------------------------------------------------------------
7099	Center Atomic Forces (Hartrees/Bohr)
7100	Number Number X Y Z
7101	-------------------------------------------------------------------
7102	1 16 0.000032869 -0.000026936 -0.000000000
7103	2 1 0.000000400 -0.000001839 0.000000000
7104	3 1 0.000002044 -0.000001309 0.000000000
7105	4 7 -0.000030151 0.000022759 -0.000000000
7106	5 1 -0.000002600 0.000002844 -0.000000074
7107	6 1 -0.000002600 0.000002844 0.000000074
7108	7 6 -0.000001309 0.000001974 0.000000000
7109	8 1 0.000001526 0.000001500 -0.000000000
7110	9 1 -0.000000089 -0.000000919 -0.000000024
7111	10 1 -0.000000089 -0.000000919 0.000000024
7112	-------------------------------------------------------------------
7113	Cartesian Forces: Max 0.000032869 RMS 0.000010463
7114	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
7115	Re-enter D2Numr: normal mode 4 step-up number 1
7116	Basis read from rwf: (5D, 7F)
7117	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
7118	18 alpha electrons 18 beta electrons
7119	nuclear repulsion energy 102.0740544745 Hartrees.
7120	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
7121	Integral buffers will be 131072 words long.
7122	Raffenetti 2 integral format.
7123	Two-electron integral symmetry is turned off.
7124	Nuclear repulsion after empirical dispersion term = 102.0698940467 Hartrees.
7125	One-electron integrals computed using PRISM.
7126	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
7127	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434
7128	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
7129	B after Tr= -0.000012 0.000028 -0.000000
7130	Rot= 1.000000 0.000000 0.000000 -0.000011 Ang= -0.00 deg.
7131	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
7132	Requested convergence on MAX density matrix=1.00D-06.
7133	Requested convergence on energy=1.00D-06.
7134	No special actions if energy rises.
7135	SCF Done: E(RB3LYP) = -495.361857986 A.U. after 6 cycles
7136	NFock= 6 Conv=0.31D-08 -V/T= 2.0024
7137	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
7138	Range of M.O.s used for correlation: 1 434
7139	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
7140	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
7141
7142	**** Warning!!: The largest alpha MO coefficient is 0.44431156D+02
7143
7144	Symmetrizing basis deriv contribution to polar:
7145	IMax=3 JMax=2 DiffMx= 0.00D+00
7146	G2DrvN: will do 11 centers at a time, making 1 passes.
7147	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
7148	End of G2Drv F.D. properties file 721 does not exist.
7149	End of G2Drv F.D. properties file 722 does not exist.
7150	End of G2Drv F.D. properties file 788 does not exist.
7151	IDoAtm=1111111111
7152	Differentiating once with respect to electric field.
7153	with respect to dipole field.
7154	Differentiating once with respect to nuclear coordinates.
7155	CalDSu exits because no D1Ps are significant.
7156	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
7157	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.28D+01 1.89D+00.
7158	AX will form 30 AO Fock derivatives at one time.
7159	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.89D-01.
7160	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.62D-02.
7161	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03.
7162	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.15D-06 1.46D-04.
7163	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.67D-09 6.83D-06.
7164	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.81D-12 2.00D-07.
7165	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.64D-15 7.81D-09.
7166	InvSVY: IOpt=1 It= 1 EMax= 1.78D-15
7167	Solved reduced A of dimension 177 with 33 vectors.
7168	Isotropic polarizability for W= 0.000000 53.80 Bohr**3.
7169	End of Minotr F.D. properties file 721 does not exist.
7170	End of Minotr F.D. properties file 722 does not exist.
7171	End of Minotr F.D. properties file 788 does not exist.
7172
7173	**********************************************************************
7174
7175	Population analysis using the SCF density.
7176
7177	**********************************************************************
7178
7179	Alpha occ. eigenvalues -- -88.83196 -14.31908 -10.20181 -7.91448 -5.87735
7180	Alpha occ. eigenvalues -- -5.87429 -5.86948 -0.89695 -0.71704 -0.67862
7181	Alpha occ. eigenvalues -- -0.51292 -0.46367 -0.43181 -0.41154 -0.38718
7182	Alpha occ. eigenvalues -- -0.34799 -0.26220 -0.24358
7183	Alpha virt. eigenvalues -- -0.01357 0.01107 0.01250 0.03066 0.03135
7184	Alpha virt. eigenvalues -- 0.04476 0.05577 0.06006 0.08122 0.08563
7185	Alpha virt. eigenvalues -- 0.09870 0.09959 0.10669 0.11816 0.13133
7186	Alpha virt. eigenvalues -- 0.14254 0.14761 0.14978 0.16170 0.17405
7187	Alpha virt. eigenvalues -- 0.18793 0.19294 0.19668 0.20495 0.20928
7188	Alpha virt. eigenvalues -- 0.21661 0.22706 0.24164 0.25730 0.25818
7189	Alpha virt. eigenvalues -- 0.26412 0.26721 0.27592 0.28348 0.28724
7190	Alpha virt. eigenvalues -- 0.29357 0.30009 0.30740 0.31100 0.31607
7191	Alpha virt. eigenvalues -- 0.31960 0.33502 0.35095 0.35484 0.36145
7192	Alpha virt. eigenvalues -- 0.37203 0.37270 0.37492 0.38731 0.39670
7193	Alpha virt. eigenvalues -- 0.40401 0.41755 0.43681 0.45307 0.46081
7194	Alpha virt. eigenvalues -- 0.47156 0.47218 0.49506 0.50123 0.50810
7195	Alpha virt. eigenvalues -- 0.51883 0.53258 0.53833 0.56491 0.56913
7196	Alpha virt. eigenvalues -- 0.59947 0.61733 0.62940 0.65539 0.68808
7197	Alpha virt. eigenvalues -- 0.69458 0.69892 0.73469 0.77410 0.78032
7198	Alpha virt. eigenvalues -- 0.80373 0.80976 0.82223 0.83636 0.83737
7199	Alpha virt. eigenvalues -- 0.85168 0.85971 0.88694 0.90417 0.94602
7200	Alpha virt. eigenvalues -- 0.95430 0.96014 0.98578 0.98884 1.00149
7201	Alpha virt. eigenvalues -- 1.02867 1.05451 1.06042 1.06632 1.07966
7202	Alpha virt. eigenvalues -- 1.09227 1.09734 1.10690 1.13117 1.14566
7203	Alpha virt. eigenvalues -- 1.15451 1.16752 1.17042 1.18058 1.19540
7204	Alpha virt. eigenvalues -- 1.20647 1.21952 1.22572 1.25412 1.26222
7205	Alpha virt. eigenvalues -- 1.27948 1.31208 1.31440 1.32169 1.32393
7206	Alpha virt. eigenvalues -- 1.35629 1.37301 1.43617 1.43773 1.44841
7207	Alpha virt. eigenvalues -- 1.46739 1.50592 1.53210 1.56680 1.60825
7208	Alpha virt. eigenvalues -- 1.69298 1.69472 1.77138 1.78552 1.84239
7209	Alpha virt. eigenvalues -- 1.85185 1.89613 1.90899 1.93423 1.98707
7210	Alpha virt. eigenvalues -- 2.00148 2.01344 2.02868 2.07536 2.10385
7211	Alpha virt. eigenvalues -- 2.13788 2.14983 2.16423 2.19646 2.22455
7212	Alpha virt. eigenvalues -- 2.23569 2.26419 2.27797 2.29689 2.30480
7213	Alpha virt. eigenvalues -- 2.32265 2.33731 2.37262 2.38057 2.41725
7214	Alpha virt. eigenvalues -- 2.42356 2.43449 2.47609 2.48449 2.49827
7215	Alpha virt. eigenvalues -- 2.50303 2.54035 2.56013 2.56948 2.57645
7216	Alpha virt. eigenvalues -- 2.62064 2.63051 2.64369 2.68032 2.69179
7217	Alpha virt. eigenvalues -- 2.70542 2.71468 2.74643 2.80190 2.80424
7218	Alpha virt. eigenvalues -- 2.80955 2.82458 2.82532 2.85036 2.88431
7219	Alpha virt. eigenvalues -- 2.88532 2.90607 2.92153 2.92592 2.94420
7220	Alpha virt. eigenvalues -- 2.94471 2.98461 3.00867 3.01513 3.05121
7221	Alpha virt. eigenvalues -- 3.07270 3.08603 3.09659 3.13236 3.14307
7222	Alpha virt. eigenvalues -- 3.14953 3.19270 3.19888 3.22314 3.25471
7223	Alpha virt. eigenvalues -- 3.26042 3.28278 3.31360 3.31601 3.33891
7224	Alpha virt. eigenvalues -- 3.35935 3.38938 3.39490 3.39966 3.45844
7225	Alpha virt. eigenvalues -- 3.46855 3.51405 3.52306 3.52957 3.54128
7226	Alpha virt. eigenvalues -- 3.58328 3.63404 3.69997 3.73624 3.77811
7227	Alpha virt. eigenvalues -- 3.78956 3.79448 3.85496 3.87088 3.89554
7228	Alpha virt. eigenvalues -- 3.96307 3.96498 3.99968 4.03713 4.07556
7229	Alpha virt. eigenvalues -- 4.11810 4.14903 4.16851 4.28992 4.29215
7230	Alpha virt. eigenvalues -- 4.31432 4.37440 4.39368 4.45978 4.53031
7231	Alpha virt. eigenvalues -- 4.70452 5.03541 5.07558 5.16528 5.34672
7232	Alpha virt. eigenvalues -- 5.39256 5.40966 5.48874 5.57339 5.71002
7233	Alpha virt. eigenvalues -- 5.73084 5.80220 5.80642 5.81017 5.82295
7234	Alpha virt. eigenvalues -- 5.82552 5.85158 5.88960 5.91151 5.93630
7235	Alpha virt. eigenvalues -- 5.93711 5.96935 6.00472 6.06826 6.11255
7236	Alpha virt. eigenvalues -- 6.15500 6.16369 6.19341 6.22231 6.23281
7237	Alpha virt. eigenvalues -- 6.24934 6.30944 6.34727 6.34822 6.36568
7238	Alpha virt. eigenvalues -- 6.44421 6.48445 6.49801 6.53097 6.54579
7239	Alpha virt. eigenvalues -- 6.58485 6.59654 6.61012 6.66202 6.71741
7240	Alpha virt. eigenvalues -- 6.72190 6.77450 6.83442 6.85552 6.86105
7241	Alpha virt. eigenvalues -- 6.91972 6.94034 6.97726 7.06397 7.06787
7242	Alpha virt. eigenvalues -- 7.11746 7.14462 7.17126 7.22826 7.24304
7243	Alpha virt. eigenvalues -- 7.24514 7.32387 7.36851 7.37169 7.44780
7244	Alpha virt. eigenvalues -- 7.45750 7.47716 7.47934 7.50750 7.56390
7245	Alpha virt. eigenvalues -- 7.57907 7.59875 7.60298 7.64942 7.74004
7246	Alpha virt. eigenvalues -- 7.75090 7.76952 7.77344 7.78815 7.85372
7247	Alpha virt. eigenvalues -- 7.91685 7.92236 7.94388 7.96754 8.00943
7248	Alpha virt. eigenvalues -- 8.01074 8.02003 8.03360 8.05063 8.06745
7249	Alpha virt. eigenvalues -- 8.07217 8.09584 8.13946 8.16715 8.19943
7250	Alpha virt. eigenvalues -- 8.20374 8.23271 8.23998 8.27780 8.30439
7251	Alpha virt. eigenvalues -- 8.32206 8.34247 8.38250 8.41456 8.42926
7252	Alpha virt. eigenvalues -- 8.45361 8.46121 8.50857 8.52131 8.54788
7253	Alpha virt. eigenvalues -- 8.55895 8.59392 8.61303 8.67171 8.70011
7254	Alpha virt. eigenvalues -- 8.70626 8.76748 8.82941 8.84074 8.85952
7255	Alpha virt. eigenvalues -- 8.86843 8.88123 8.89589 8.89780 8.93210
7256	Alpha virt. eigenvalues -- 8.95807 8.96963 9.01098 9.08582 9.09475
7257	Alpha virt. eigenvalues -- 9.14723 9.15901 9.36658 9.40433 9.43623
7258	Alpha virt. eigenvalues -- 9.53270 9.66009 9.70607 9.71746 9.77008
7259	Alpha virt. eigenvalues -- 9.78681 9.88972 9.89781 9.93619 9.95744
7260	Alpha virt. eigenvalues -- 10.03303 10.07470 10.24941 10.39663 10.40610
7261	Alpha virt. eigenvalues -- 10.47835 10.56291 10.65609 10.70935 10.92253
7262	Alpha virt. eigenvalues -- 11.27453 11.39790 11.67706 11.77339 11.77618
7263	Alpha virt. eigenvalues -- 11.91271 12.02385 12.15290 13.31060 14.64398
7264	Alpha virt. eigenvalues -- 15.14972 24.72559 28.74044 29.02039 29.10896
7265	Alpha virt. eigenvalues -- 29.17040 38.27985 84.14621 148.08788 197.59707
7266	Alpha virt. eigenvalues -- 451.16267
7267	Condensed to atoms (all electrons):
7268	1 2 3 4 5 6
7269	1 S 15.604295 0.316185 0.353927 -0.005307 -0.000568 -0.000568
7270	2 H 0.316185 0.493291 -0.008858 0.058673 -0.005633 -0.005633
7271	3 H 0.353927 -0.008858 0.594029 0.006068 -0.000171 -0.000171
7272	4 N -0.005307 0.058673 0.006068 6.651542 0.300209 0.300209
7273	5 H -0.000568 -0.005633 -0.000171 0.300209 0.576681 0.006109
7274	6 H -0.000568 -0.005633 -0.000171 0.300209 0.006109 0.576681
7275	7 C 0.003615 -0.012603 -0.001021 0.271784 -0.041532 -0.041532
7276	8 H 0.000273 0.002016 0.000023 -0.054508 0.002688 0.002688
7277	9 H 0.001037 -0.000173 0.000073 -0.054238 -0.013971 -0.001257
7278	10 H 0.001037 -0.000173 0.000073 -0.054238 -0.001257 -0.013971
7279	7 8 9 10
7280	1 S 0.003615 0.000273 0.001037 0.001037
7281	2 H -0.012603 0.002016 -0.000173 -0.000173
7282	3 H -0.001021 0.000023 0.000073 0.000073
7283	4 N 0.271784 -0.054508 -0.054238 -0.054238
7284	5 H -0.041532 0.002688 -0.013971 -0.001257
7285	6 H -0.041532 0.002688 -0.001257 -0.013971
7286	7 C 4.611052 0.395931 0.415972 0.415972
7287	8 H 0.395931 0.646799 -0.017112 -0.017112
7288	9 H 0.415972 -0.017112 0.633456 -0.013598
7289	10 H 0.415972 -0.017112 -0.013598 0.633456
7290	Mulliken charges:
7291	1
7292	1 S -0.273926
7293	2 H 0.162908
7294	3 H 0.056027
7295	4 N -0.420194
7296	5 H 0.177445
7297	6 H 0.177445
7298	7 C -0.017639
7299	8 H 0.038314
7300	9 H 0.049811
7301	10 H 0.049811
7302	Sum of Mulliken charges = -0.00000
7303	Mulliken charges with hydrogens summed into heavy atoms:
7304	1
7305	1 S -0.054991
7306	4 N -0.065305
7307	7 C 0.120297
7308	APT charges:
7309	1
7310	1 S -0.271221
7311	2 H 0.276750
7312	3 H 0.036110
7313	4 N -0.505204
7314	5 H 0.123286
7315	6 H 0.123286
7316	7 C 0.297698
7317	8 H -0.065600
7318	9 H -0.007552
7319	10 H -0.007552
7320	Sum of APT charges = 0.00000
7321	APT charges with hydrogens summed into heavy atoms:
7322	1
7323	1 S 0.041638
7324	4 N -0.258632
7325	7 C 0.216994
7326	Electronic spatial extent (au): <R**2>= 547.0672
7327	Charge= -0.0000 electrons
7328	Dipole moment (field-independent basis, Debye):
7329	X= 2.5622 Y= -1.6459 Z= 0.0000 Tot= 3.0453
7330	Quadrupole moment (field-independent basis, Debye-Ang):
7331	XX= -27.4018 YY= -26.1178 ZZ= -29.5779
7332	XY= 0.2601 XZ= -0.0000 YZ= -0.0000
7333	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
7334	XX= 0.2974 YY= 1.5813 ZZ= -1.8787
7335	XY= 0.2601 XZ= -0.0000 YZ= -0.0000
7336	Octapole moment (field-independent basis, Debye-Ang**2):
7337	XXX= 15.4119 YYY= 5.7890 ZZZ= -0.0000 XYY= 2.8618
7338	XXY= -5.7324 XXZ= 0.0000 XZZ= 6.7166 YZZ= -5.4237
7339	YYZ= -0.0000 XYZ= 0.0000
7340	Hexadecapole moment (field-independent basis, Debye-Ang**3):
7341	XXXX= -242.7822 YYYY= -421.1223 ZZZZ= -51.2143 XXXY= 115.7832
7342	XXXZ= -0.0000 YYYX= 113.4260 YYYZ= -0.0000 ZZZX= 0.0000
7343	ZZZY= -0.0000 XXYY= -118.5980 XXZZ= -48.0007 YYZZ= -88.5265
7344	XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4016
7345	N-N= 1.020698940467D+02 E-N=-1.377142928142D+03 KE= 4.941820052504D+02
7346	Exact polarizability: 54.047 -5.382 59.006 0.000 0.000 48.332
7347	Approx polarizability: 73.956 -2.932 76.538 0.000 -0.000 67.526
7348	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
7349	-------------------------------------------------------------------
7350	Center Atomic Forces (Hartrees/Bohr)
7351	Number Number X Y Z
7352	-------------------------------------------------------------------
7353	1 16 -0.000033300 0.000026933 0.000000000
7354	2 1 -0.000000680 0.000001958 -0.000000000
7355	3 1 -0.000001923 0.000001568 -0.000000000
7356	4 7 0.000031265 -0.000024219 0.000000000
7357	5 1 0.000001915 -0.000002831 -0.000000131
7358	6 1 0.000001915 -0.000002831 0.000000131
7359	7 6 0.000001969 -0.000001831 -0.000000000
7360	8 1 -0.000001711 -0.000000788 0.000000000
7361	9 1 0.000000275 0.000001021 -0.000000036
7362	10 1 0.000000275 0.000001021 0.000000036
7363	-------------------------------------------------------------------
7364	Cartesian Forces: Max 0.000033300 RMS 0.000010716
7365	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
7366	Re-enter D2Numr: normal mode 4 step-down number 1
7367	Basis read from rwf: (5D, 7F)
7368	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
7369	18 alpha electrons 18 beta electrons
7370	nuclear repulsion energy 102.0523281488 Hartrees.
7371	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
7372	Integral buffers will be 131072 words long.
7373	Raffenetti 2 integral format.
7374	Two-electron integral symmetry is turned off.
7375	Nuclear repulsion after empirical dispersion term = 102.0481695620 Hartrees.
7376	One-electron integrals computed using PRISM.
7377	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
7378	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434
7379	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
7380	B after Tr= 0.000074 -0.000186 -0.000000
7381	Rot= 1.000000 0.000000 -0.000000 0.000026 Ang= 0.00 deg.
7382	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
7383	Requested convergence on MAX density matrix=1.00D-06.
7384	Requested convergence on energy=1.00D-06.
7385	No special actions if energy rises.
7386	SCF Done: E(RB3LYP) = -495.361857531 A.U. after 6 cycles
7387	NFock= 6 Conv=0.60D-08 -V/T= 2.0024
7388	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
7389	Range of M.O.s used for correlation: 1 434
7390	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
7391	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
7392
7393	**** Warning!!: The largest alpha MO coefficient is 0.44441682D+02
7394
7395	Symmetrizing basis deriv contribution to polar:
7396	IMax=3 JMax=2 DiffMx= 0.00D+00
7397	G2DrvN: will do 11 centers at a time, making 1 passes.
7398	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
7399	End of G2Drv F.D. properties file 721 does not exist.
7400	End of G2Drv F.D. properties file 722 does not exist.
7401	End of G2Drv F.D. properties file 788 does not exist.
7402	IDoAtm=1111111111
7403	Differentiating once with respect to electric field.
7404	with respect to dipole field.
7405	Differentiating once with respect to nuclear coordinates.
7406	CalDSu exits because no D1Ps are significant.
7407	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
7408	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
7409	AX will form 30 AO Fock derivatives at one time.
7410	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.56D+00 6.87D-01.
7411	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.24D-01 6.66D-02.
7412	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.11D-04 4.23D-03.
7413	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.17D-06 1.46D-04.
7414	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.69D-09 6.69D-06.
7415	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 1.97D-07.
7416	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.64D-15 7.75D-09.
7417	InvSVY: IOpt=1 It= 1 EMax= 1.78D-15
7418	Solved reduced A of dimension 177 with 33 vectors.
7419	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
7420	End of Minotr F.D. properties file 721 does not exist.
7421	End of Minotr F.D. properties file 722 does not exist.
7422	End of Minotr F.D. properties file 788 does not exist.
7423
7424	**********************************************************************
7425
7426	Population analysis using the SCF density.
7427
7428	**********************************************************************
7429
7430	Alpha occ. eigenvalues -- -88.83207 -14.31903 -10.20179 -7.91459 -5.87746
7431	Alpha occ. eigenvalues -- -5.87440 -5.86959 -0.89691 -0.71714 -0.67860
7432	Alpha occ. eigenvalues -- -0.51289 -0.46366 -0.43175 -0.41152 -0.38716
7433	Alpha occ. eigenvalues -- -0.34812 -0.26219 -0.24365
7434	Alpha virt. eigenvalues -- -0.01356 0.01103 0.01252 0.03066 0.03126
7435	Alpha virt. eigenvalues -- 0.04475 0.05577 0.06005 0.08130 0.08562
7436	Alpha virt. eigenvalues -- 0.09853 0.09959 0.10668 0.11801 0.13129
7437	Alpha virt. eigenvalues -- 0.14262 0.14760 0.14982 0.16171 0.17399
7438	Alpha virt. eigenvalues -- 0.18800 0.19294 0.19660 0.20485 0.20917
7439	Alpha virt. eigenvalues -- 0.21653 0.22700 0.24163 0.25729 0.25812
7440	Alpha virt. eigenvalues -- 0.26415 0.26715 0.27584 0.28338 0.28730
7441	Alpha virt. eigenvalues -- 0.29354 0.30005 0.30745 0.31099 0.31607
7442	Alpha virt. eigenvalues -- 0.31956 0.33499 0.35058 0.35478 0.36136
7443	Alpha virt. eigenvalues -- 0.37172 0.37258 0.37497 0.38737 0.39663
7444	Alpha virt. eigenvalues -- 0.40388 0.41792 0.43677 0.45310 0.46099
7445	Alpha virt. eigenvalues -- 0.47152 0.47226 0.49510 0.50123 0.50803
7446	Alpha virt. eigenvalues -- 0.51907 0.53277 0.53829 0.56504 0.56899
7447	Alpha virt. eigenvalues -- 0.59986 0.61753 0.62927 0.65538 0.68807
7448	Alpha virt. eigenvalues -- 0.69409 0.69926 0.73538 0.77385 0.78032
7449	Alpha virt. eigenvalues -- 0.80379 0.80963 0.82199 0.83617 0.83703
7450	Alpha virt. eigenvalues -- 0.85173 0.85959 0.88679 0.90365 0.94620
7451	Alpha virt. eigenvalues -- 0.95429 0.96017 0.98542 0.98878 1.00142
7452	Alpha virt. eigenvalues -- 1.02879 1.05495 1.05960 1.06620 1.07972
7453	Alpha virt. eigenvalues -- 1.09202 1.09726 1.10689 1.13113 1.14614
7454	Alpha virt. eigenvalues -- 1.15472 1.16784 1.17034 1.18071 1.19540
7455	Alpha virt. eigenvalues -- 1.20620 1.21967 1.22552 1.25460 1.26192
7456	Alpha virt. eigenvalues -- 1.27937 1.31162 1.31401 1.32143 1.32378
7457	Alpha virt. eigenvalues -- 1.35610 1.37330 1.43622 1.43767 1.44877
7458	Alpha virt. eigenvalues -- 1.46761 1.50664 1.53161 1.56663 1.60787
7459	Alpha virt. eigenvalues -- 1.69277 1.69525 1.77135 1.78434 1.84244
7460	Alpha virt. eigenvalues -- 1.85190 1.89551 1.90855 1.93461 1.98679
7461	Alpha virt. eigenvalues -- 2.00108 2.01371 2.02903 2.07415 2.10398
7462	Alpha virt. eigenvalues -- 2.13792 2.15094 2.16421 2.19684 2.22451
7463	Alpha virt. eigenvalues -- 2.23615 2.26427 2.27790 2.29651 2.30473
7464	Alpha virt. eigenvalues -- 2.32244 2.33708 2.37249 2.38100 2.41764
7465	Alpha virt. eigenvalues -- 2.42241 2.43445 2.47597 2.48479 2.49799
7466	Alpha virt. eigenvalues -- 2.50306 2.54008 2.55979 2.56971 2.57673
7467	Alpha virt. eigenvalues -- 2.62059 2.63127 2.64467 2.67805 2.69230
7468	Alpha virt. eigenvalues -- 2.70539 2.71510 2.74646 2.80175 2.80414
7469	Alpha virt. eigenvalues -- 2.81016 2.82438 2.82475 2.85101 2.88339
7470	Alpha virt. eigenvalues -- 2.88549 2.90594 2.92156 2.92567 2.94430
7471	Alpha virt. eigenvalues -- 2.94451 2.98489 3.00837 3.01551 3.05044
7472	Alpha virt. eigenvalues -- 3.07244 3.08588 3.09627 3.13188 3.14316
7473	Alpha virt. eigenvalues -- 3.14940 3.19309 3.19823 3.22291 3.25453
7474	Alpha virt. eigenvalues -- 3.26096 3.28292 3.31319 3.31593 3.33954
7475	Alpha virt. eigenvalues -- 3.35929 3.38868 3.39558 3.39904 3.45890
7476	Alpha virt. eigenvalues -- 3.46877 3.51417 3.52309 3.52961 3.54144
7477	Alpha virt. eigenvalues -- 3.58338 3.63337 3.70021 3.73593 3.77769
7478	Alpha virt. eigenvalues -- 3.78899 3.79421 3.85516 3.87095 3.89553
7479	Alpha virt. eigenvalues -- 3.96261 3.96439 3.99910 4.03645 4.07560
7480	Alpha virt. eigenvalues -- 4.11793 4.14978 4.16866 4.29008 4.29219
7481	Alpha virt. eigenvalues -- 4.31261 4.37444 4.39434 4.46044 4.53114
7482	Alpha virt. eigenvalues -- 4.70281 5.03597 5.07580 5.16528 5.34693
7483	Alpha virt. eigenvalues -- 5.39261 5.40967 5.48832 5.57342 5.71016
7484	Alpha virt. eigenvalues -- 5.73060 5.80220 5.80648 5.81019 5.82286
7485	Alpha virt. eigenvalues -- 5.82561 5.85175 5.88936 5.91119 5.93635
7486	Alpha virt. eigenvalues -- 5.93721 5.96933 6.00475 6.06835 6.11263
7487	Alpha virt. eigenvalues -- 6.15466 6.16363 6.19348 6.22318 6.23179
7488	Alpha virt. eigenvalues -- 6.24927 6.30940 6.34725 6.34802 6.36584
7489	Alpha virt. eigenvalues -- 6.44421 6.48417 6.49866 6.53074 6.54583
7490	Alpha virt. eigenvalues -- 6.58427 6.59683 6.61027 6.66193 6.71876
7491	Alpha virt. eigenvalues -- 6.72174 6.77435 6.83404 6.85578 6.86087
7492	Alpha virt. eigenvalues -- 6.91970 6.94062 6.97693 7.06396 7.06934
7493	Alpha virt. eigenvalues -- 7.11705 7.14433 7.17131 7.22822 7.24294
7494	Alpha virt. eigenvalues -- 7.24519 7.32411 7.36859 7.37171 7.44811
7495	Alpha virt. eigenvalues -- 7.45723 7.47709 7.47936 7.50740 7.56423
7496	Alpha virt. eigenvalues -- 7.57902 7.59908 7.60320 7.64941 7.73989
7497	Alpha virt. eigenvalues -- 7.75034 7.76927 7.77324 7.78834 7.85319
7498	Alpha virt. eigenvalues -- 7.91798 7.92255 7.94410 7.96756 8.00916
7499	Alpha virt. eigenvalues -- 8.00959 8.02020 8.03330 8.05081 8.06805
7500	Alpha virt. eigenvalues -- 8.07145 8.09568 8.13934 8.16698 8.19968
7501	Alpha virt. eigenvalues -- 8.20381 8.23213 8.23974 8.27795 8.30414
7502	Alpha virt. eigenvalues -- 8.32206 8.34250 8.38089 8.41471 8.42911
7503	Alpha virt. eigenvalues -- 8.45365 8.46133 8.50855 8.52123 8.54785
7504	Alpha virt. eigenvalues -- 8.55952 8.59291 8.61303 8.67063 8.70033
7505	Alpha virt. eigenvalues -- 8.70669 8.76721 8.82919 8.84072 8.85937
7506	Alpha virt. eigenvalues -- 8.86756 8.88112 8.89618 8.89796 8.93213
7507	Alpha virt. eigenvalues -- 8.95826 8.96922 9.01090 9.08562 9.09530
7508	Alpha virt. eigenvalues -- 9.14710 9.15924 9.36647 9.40178 9.43620
7509	Alpha virt. eigenvalues -- 9.53246 9.66062 9.70569 9.71773 9.77079
7510	Alpha virt. eigenvalues -- 9.78671 9.88981 9.89790 9.93632 9.95749
7511	Alpha virt. eigenvalues -- 10.03292 10.07481 10.24945 10.39595 10.40607
7512	Alpha virt. eigenvalues -- 10.47831 10.56298 10.65599 10.70945 10.92217
7513	Alpha virt. eigenvalues -- 11.27467 11.39814 11.67690 11.77342 11.77634
7514	Alpha virt. eigenvalues -- 11.91281 12.02388 12.15357 13.31080 14.64393
7515	Alpha virt. eigenvalues -- 15.14991 24.72582 28.74031 29.02036 29.10942
7516	Alpha virt. eigenvalues -- 29.16941 38.27966 84.14640 148.08783 197.59680
7517	Alpha virt. eigenvalues -- 451.16305
7518	Condensed to atoms (all electrons):
7519	1 2 3 4 5 6
7520	1 S 15.604178 0.316281 0.353818 -0.005332 -0.000499 -0.000499
7521	2 H 0.316281 0.493271 -0.008737 0.058672 -0.005541 -0.005541
7522	3 H 0.353818 -0.008737 0.593882 0.006093 -0.000177 -0.000177
7523	4 N -0.005332 0.058672 0.006093 6.653120 0.299794 0.299794
7524	5 H -0.000499 -0.005541 -0.000177 0.299794 0.576760 0.006198
7525	6 H -0.000499 -0.005541 -0.000177 0.299794 0.006198 0.576760
7526	7 C 0.003547 -0.012846 -0.001029 0.271075 -0.041497 -0.041497
7527	8 H 0.000281 0.002018 0.000023 -0.054393 0.002773 0.002773
7528	9 H 0.001038 -0.000211 0.000070 -0.054329 -0.013976 -0.001225
7529	10 H 0.001038 -0.000211 0.000070 -0.054329 -0.001225 -0.013976
7530	7 8 9 10
7531	1 S 0.003547 0.000281 0.001038 0.001038
7532	2 H -0.012846 0.002018 -0.000211 -0.000211
7533	3 H -0.001029 0.000023 0.000070 0.000070
7534	4 N 0.271075 -0.054393 -0.054329 -0.054329
7535	5 H -0.041497 0.002773 -0.013976 -0.001225
7536	6 H -0.041497 0.002773 -0.001225 -0.013976
7537	7 C 4.611541 0.395957 0.416114 0.416114
7538	8 H 0.395957 0.646563 -0.017188 -0.017188
7539	9 H 0.416114 -0.017188 0.633601 -0.013556
7540	10 H 0.416114 -0.017188 -0.013556 0.633601
7541	Mulliken charges:
7542	1
7543	1 S -0.273851
7544	2 H 0.162844
7545	3 H 0.056165
7546	4 N -0.420164
7547	5 H 0.177390
7548	6 H 0.177390
7549	7 C -0.017478
7550	8 H 0.038379
7551	9 H 0.049662
7552	10 H 0.049662
7553	Sum of Mulliken charges = -0.00000
7554	Mulliken charges with hydrogens summed into heavy atoms:
7555	1
7556	1 S -0.054842
7557	4 N -0.065384
7558	7 C 0.120226
7559	APT charges:
7560	1
7561	1 S -0.270345
7562	2 H 0.275670
7563	3 H 0.036211
7564	4 N -0.505204
7565	5 H 0.123242
7566	6 H 0.123242
7567	7 C 0.297966
7568	8 H -0.065630
7569	9 H -0.007575
7570	10 H -0.007575
7571	Sum of APT charges = 0.00000
7572	APT charges with hydrogens summed into heavy atoms:
7573	1
7574	1 S 0.041535
7575	4 N -0.258721
7576	7 C 0.217186
7577	Electronic spatial extent (au): <R**2>= 547.4246
7578	Charge= -0.0000 electrons
7579	Dipole moment (field-independent basis, Debye):
7580	X= 2.5593 Y= -1.6476 Z= -0.0000 Tot= 3.0437
7581	Quadrupole moment (field-independent basis, Debye-Ang):
7582	XX= -27.4016 YY= -26.1255 ZZ= -29.5772
7583	XY= 0.2638 XZ= 0.0000 YZ= -0.0000
7584	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
7585	XX= 0.2998 YY= 1.5759 ZZ= -1.8757
7586	XY= 0.2638 XZ= 0.0000 YZ= -0.0000
7587	Octapole moment (field-independent basis, Debye-Ang**2):
7588	XXX= 15.4237 YYY= 5.7848 ZZZ= -0.0000 XYY= 2.8958
7589	XXY= -5.7570 XXZ= 0.0000 XZZ= 6.7189 YZZ= -5.4214
7590	YYZ= -0.0000 XYZ= -0.0000
7591	Hexadecapole moment (field-independent basis, Debye-Ang**3):
7592	XXXX= -243.0772 YYYY= -421.2880 ZZZZ= -51.2092 XXXY= 115.8876
7593	XXXZ= 0.0000 YYYX= 113.6248 YYYZ= -0.0000 ZZZX= -0.0000
7594	ZZZY= 0.0000 XXYY= -118.7002 XXZZ= -48.0520 YYZZ= -88.5363
7595	XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4321
7596	N-N= 1.020481695620D+02 E-N=-1.377098104951D+03 KE= 4.941817727476D+02
7597	Exact polarizability: 54.053 -5.366 58.979 -0.000 0.000 48.328
7598	Approx polarizability: 73.961 -2.905 76.507 -0.000 -0.000 67.518
7599	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
7600	-------------------------------------------------------------------
7601	Center Atomic Forces (Hartrees/Bohr)
7602	Number Number X Y Z
7603	-------------------------------------------------------------------
7604	1 16 0.000058478 -0.000009662 0.000000000
7605	2 1 0.000016170 0.000036061 -0.000000000
7606	3 1 -0.000044839 0.000013828 -0.000000000
7607	4 7 -0.000035437 -0.000000354 -0.000000000
7608	5 1 -0.000002327 0.000000295 -0.000000170
7609	6 1 -0.000002327 0.000000295 0.000000170
7610	7 6 0.000005701 -0.000030226 -0.000000000
7611	8 1 0.000003756 -0.000000950 -0.000000000
7612	9 1 0.000000413 -0.000004644 0.000000071
7613	10 1 0.000000413 -0.000004644 -0.000000071
7614	-------------------------------------------------------------------
7615	Cartesian Forces: Max 0.000058478 RMS 0.000017840
7616	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
7617	Re-enter D2Numr: normal mode 5 step-up number 1
7618	Basis read from rwf: (5D, 7F)
7619	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
7620	18 alpha electrons 18 beta electrons
7621	nuclear repulsion energy 102.0421740186 Hartrees.
7622	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
7623	Integral buffers will be 131072 words long.
7624	Raffenetti 2 integral format.
7625	Two-electron integral symmetry is turned off.
7626	Nuclear repulsion after empirical dispersion term = 102.0380202478 Hartrees.
7627	One-electron integrals computed using PRISM.
7628	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
7629	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434
7630	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
7631	B after Tr= -0.000074 0.000186 0.000000
7632	Rot= 1.000000 -0.000000 0.000000 -0.000026 Ang= -0.00 deg.
7633	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
7634	Requested convergence on MAX density matrix=1.00D-06.
7635	Requested convergence on energy=1.00D-06.
7636	No special actions if energy rises.
7637	SCF Done: E(RB3LYP) = -495.361857533 A.U. after 6 cycles
7638	NFock= 6 Conv=0.59D-08 -V/T= 2.0024
7639	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
7640	Range of M.O.s used for correlation: 1 434
7641	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
7642	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
7643
7644	**** Warning!!: The largest alpha MO coefficient is 0.44695002D+02
7645
7646	Symmetrizing basis deriv contribution to polar:
7647	IMax=3 JMax=2 DiffMx= 0.00D+00
7648	G2DrvN: will do 11 centers at a time, making 1 passes.
7649	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
7650	End of G2Drv F.D. properties file 721 does not exist.
7651	End of G2Drv F.D. properties file 722 does not exist.
7652	End of G2Drv F.D. properties file 788 does not exist.
7653	IDoAtm=1111111111
7654	Differentiating once with respect to electric field.
7655	with respect to dipole field.
7656	Differentiating once with respect to nuclear coordinates.
7657	CalDSu exits because no D1Ps are significant.
7658	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
7659	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.28D+01 1.91D+00.
7660	AX will form 30 AO Fock derivatives at one time.
7661	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.89D-01.
7662	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.22D-01 6.61D-02.
7663	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.08D-04 4.26D-03.
7664	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.15D-06 1.47D-04.
7665	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.93D-06.
7666	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.03D-07.
7667	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.67D-15 7.85D-09.
7668	InvSVY: IOpt=1 It= 1 EMax= 4.44D-15
7669	Solved reduced A of dimension 177 with 33 vectors.
7670	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
7671	End of Minotr F.D. properties file 721 does not exist.
7672	End of Minotr F.D. properties file 722 does not exist.
7673	End of Minotr F.D. properties file 788 does not exist.
7674
7675	**********************************************************************
7676
7677	Population analysis using the SCF density.
7678
7679	**********************************************************************
7680
7681	Alpha occ. eigenvalues -- -88.83209 -14.31897 -10.20173 -7.91461 -5.87748
7682	Alpha occ. eigenvalues -- -5.87442 -5.86962 -0.89683 -0.71715 -0.67853
7683	Alpha occ. eigenvalues -- -0.51280 -0.46353 -0.43179 -0.41166 -0.38709
7684	Alpha occ. eigenvalues -- -0.34796 -0.26216 -0.24367
7685	Alpha virt. eigenvalues -- -0.01354 0.01102 0.01250 0.03068 0.03133
7686	Alpha virt. eigenvalues -- 0.04477 0.05571 0.06007 0.08117 0.08566
7687	Alpha virt. eigenvalues -- 0.09864 0.09955 0.10670 0.11829 0.13131
7688	Alpha virt. eigenvalues -- 0.14246 0.14759 0.14979 0.16168 0.17412
7689	Alpha virt. eigenvalues -- 0.18789 0.19291 0.19667 0.20502 0.20923
7690	Alpha virt. eigenvalues -- 0.21667 0.22712 0.24155 0.25728 0.25828
7691	Alpha virt. eigenvalues -- 0.26390 0.26735 0.27601 0.28362 0.28719
7692	Alpha virt. eigenvalues -- 0.29366 0.30007 0.30731 0.31106 0.31607
7693	Alpha virt. eigenvalues -- 0.31959 0.33513 0.35124 0.35487 0.36134
7694	Alpha virt. eigenvalues -- 0.37213 0.37269 0.37499 0.38729 0.39671
7695	Alpha virt. eigenvalues -- 0.40404 0.41732 0.43689 0.45294 0.46064
7696	Alpha virt. eigenvalues -- 0.47143 0.47202 0.49496 0.50125 0.50780
7697	Alpha virt. eigenvalues -- 0.51846 0.53176 0.53834 0.56494 0.56923
7698	Alpha virt. eigenvalues -- 0.59903 0.61723 0.62948 0.65540 0.68815
7699	Alpha virt. eigenvalues -- 0.69473 0.69820 0.73471 0.77439 0.78028
7700	Alpha virt. eigenvalues -- 0.80343 0.80973 0.82233 0.83653 0.83760
7701	Alpha virt. eigenvalues -- 0.85167 0.85956 0.88713 0.90419 0.94576
7702	Alpha virt. eigenvalues -- 0.95404 0.95980 0.98598 0.98854 1.00154
7703	Alpha virt. eigenvalues -- 1.02851 1.05393 1.06082 1.06635 1.07948
7704	Alpha virt. eigenvalues -- 1.09241 1.09720 1.10667 1.13128 1.14491
7705	Alpha virt. eigenvalues -- 1.15409 1.16701 1.17064 1.18035 1.19520
7706	Alpha virt. eigenvalues -- 1.20662 1.21990 1.22576 1.25321 1.26214
7707	Alpha virt. eigenvalues -- 1.27875 1.31225 1.31465 1.32190 1.32357
7708	Alpha virt. eigenvalues -- 1.35569 1.37241 1.43636 1.43782 1.44809
7709	Alpha virt. eigenvalues -- 1.46649 1.50511 1.53225 1.56536 1.60821
7710	Alpha virt. eigenvalues -- 1.69306 1.69379 1.77133 1.78498 1.84171
7711	Alpha virt. eigenvalues -- 1.85188 1.89663 1.90971 1.93391 1.98736
7712	Alpha virt. eigenvalues -- 2.00197 2.01357 2.02819 2.07499 2.10262
7713	Alpha virt. eigenvalues -- 2.13802 2.14852 2.16422 2.19617 2.22451
7714	Alpha virt. eigenvalues -- 2.23568 2.26392 2.27811 2.29714 2.30493
7715	Alpha virt. eigenvalues -- 2.32241 2.33712 2.37238 2.37991 2.41701
7716	Alpha virt. eigenvalues -- 2.42366 2.43341 2.47623 2.48383 2.49846
7717	Alpha virt. eigenvalues -- 2.50294 2.54013 2.56069 2.56950 2.57630
7718	Alpha virt. eigenvalues -- 2.62027 2.62954 2.64293 2.68256 2.69111
7719	Alpha virt. eigenvalues -- 2.70540 2.71420 2.74622 2.80136 2.80405
7720	Alpha virt. eigenvalues -- 2.80852 2.82438 2.82515 2.85006 2.88361
7721	Alpha virt. eigenvalues -- 2.88535 2.90556 2.92103 2.92598 2.94405
7722	Alpha virt. eigenvalues -- 2.94426 2.98391 3.00905 3.01474 3.05117
7723	Alpha virt. eigenvalues -- 3.07216 3.08601 3.09646 3.13287 3.14260
7724	Alpha virt. eigenvalues -- 3.14932 3.19198 3.19929 3.22332 3.25480
7725	Alpha virt. eigenvalues -- 3.25892 3.28243 3.31383 3.31563 3.33801
7726	Alpha virt. eigenvalues -- 3.35925 3.38950 3.39378 3.40007 3.45753
7727	Alpha virt. eigenvalues -- 3.46721 3.51316 3.52325 3.52909 3.54063
7728	Alpha virt. eigenvalues -- 3.58237 3.63405 3.69864 3.73574 3.77811
7729	Alpha virt. eigenvalues -- 3.78949 3.79450 3.85478 3.87089 3.89533
7730	Alpha virt. eigenvalues -- 3.96195 3.96494 3.99913 4.03608 4.07518
7731	Alpha virt. eigenvalues -- 4.11804 4.14768 4.16740 4.28972 4.29169
7732	Alpha virt. eigenvalues -- 4.31467 4.37396 4.39320 4.45872 4.53083
7733	Alpha virt. eigenvalues -- 4.70394 5.03287 5.07556 5.16538 5.34654
7734	Alpha virt. eigenvalues -- 5.39255 5.40975 5.48880 5.57351 5.70993
7735	Alpha virt. eigenvalues -- 5.73115 5.80222 5.80640 5.81001 5.82298
7736	Alpha virt. eigenvalues -- 5.82522 5.85137 5.88949 5.91178 5.93638
7737	Alpha virt. eigenvalues -- 5.93702 5.96941 6.00476 6.06830 6.11247
7738	Alpha virt. eigenvalues -- 6.15537 6.16390 6.19348 6.22117 6.23364
7739	Alpha virt. eigenvalues -- 6.24944 6.30953 6.34738 6.34842 6.36554
7740	Alpha virt. eigenvalues -- 6.44413 6.48442 6.49733 6.53130 6.54567
7741	Alpha virt. eigenvalues -- 6.58472 6.59706 6.61014 6.66109 6.71551
7742	Alpha virt. eigenvalues -- 6.72212 6.77433 6.83437 6.85510 6.86099
7743	Alpha virt. eigenvalues -- 6.91978 6.94008 6.97646 7.06354 7.06586
7744	Alpha virt. eigenvalues -- 7.11673 7.14461 7.17116 7.22754 7.24281
7745	Alpha virt. eigenvalues -- 7.24475 7.32207 7.36804 7.37176 7.44737
7746	Alpha virt. eigenvalues -- 7.45745 7.47718 7.47941 7.50731 7.56269
7747	Alpha virt. eigenvalues -- 7.57915 7.59854 7.60302 7.64950 7.74011
7748	Alpha virt. eigenvalues -- 7.75087 7.76944 7.77361 7.78805 7.85402
7749	Alpha virt. eigenvalues -- 7.91593 7.92221 7.94348 7.96734 8.00930
7750	Alpha virt. eigenvalues -- 8.01124 8.01947 8.03362 8.05026 8.06602
7751	Alpha virt. eigenvalues -- 8.07259 8.09579 8.13924 8.16716 8.19911
7752	Alpha virt. eigenvalues -- 8.20357 8.23243 8.23992 8.27764 8.30417
7753	Alpha virt. eigenvalues -- 8.32206 8.34243 8.38363 8.41321 8.42942
7754	Alpha virt. eigenvalues -- 8.45359 8.46121 8.50850 8.52125 8.54760
7755	Alpha virt. eigenvalues -- 8.55852 8.59377 8.61272 8.67216 8.69941
7756	Alpha virt. eigenvalues -- 8.70550 8.76734 8.82916 8.84045 8.85908
7757	Alpha virt. eigenvalues -- 8.86732 8.88105 8.89520 8.89770 8.93093
7758	Alpha virt. eigenvalues -- 8.95744 8.96889 9.01108 9.08604 9.09331
7759	Alpha virt. eigenvalues -- 9.14732 9.15771 9.36649 9.40356 9.43627
7760	Alpha virt. eigenvalues -- 9.53063 9.65938 9.70591 9.71714 9.76835
7761	Alpha virt. eigenvalues -- 9.78692 9.88965 9.89783 9.93616 9.95728
7762	Alpha virt. eigenvalues -- 10.03302 10.07470 10.24937 10.39703 10.40567
7763	Alpha virt. eigenvalues -- 10.47843 10.56284 10.65599 10.70927 10.92209
7764	Alpha virt. eigenvalues -- 11.27462 11.39713 11.67693 11.77336 11.77607
7765	Alpha virt. eigenvalues -- 11.91249 12.02391 12.15204 13.31039 14.64362
7766	Alpha virt. eigenvalues -- 15.14899 24.72428 28.74025 29.02042 29.10809
7767	Alpha virt. eigenvalues -- 29.17088 38.27941 84.14495 148.08791 197.59646
7768	Alpha virt. eigenvalues -- 451.16066
7769	Condensed to atoms (all electrons):
7770	1 2 3 4 5 6
7771	1 S 15.603468 0.316490 0.353905 -0.004774 -0.000633 -0.000633
7772	2 H 0.316490 0.493447 -0.008847 0.057597 -0.005604 -0.005604
7773	3 H 0.353905 -0.008847 0.593967 0.006026 -0.000165 -0.000165
7774	4 N -0.004774 0.057597 0.006026 6.651136 0.300555 0.300555
7775	5 H -0.000633 -0.005604 -0.000165 0.300555 0.576821 0.005995
7776	6 H -0.000633 -0.005604 -0.000165 0.300555 0.005995 0.576821
7777	7 C 0.003472 -0.012159 -0.001013 0.272367 -0.041586 -0.041586
7778	8 H 0.000279 0.001976 0.000024 -0.054454 0.002535 0.002535
7779	9 H 0.001039 -0.000126 0.000075 -0.054164 -0.013983 -0.001261
7780	10 H 0.001039 -0.000126 0.000075 -0.054164 -0.001261 -0.013983
7781	7 8 9 10
7782	1 S 0.003472 0.000279 0.001039 0.001039
7783	2 H -0.012159 0.001976 -0.000126 -0.000126
7784	3 H -0.001013 0.000024 0.000075 0.000075
7785	4 N 0.272367 -0.054454 -0.054164 -0.054164
7786	5 H -0.041586 0.002535 -0.013983 -0.001261
7787	6 H -0.041586 0.002535 -0.001261 -0.013983
7788	7 C 4.610513 0.395860 0.415807 0.415807
7789	8 H 0.395860 0.646977 -0.017010 -0.017010
7790	9 H 0.415807 -0.017010 0.633388 -0.013666
7791	10 H 0.415807 -0.017010 -0.013666 0.633388
7792	Mulliken charges:
7793	1
7794	1 S -0.273652
7795	2 H 0.162957
7796	3 H 0.056116
7797	4 N -0.420680
7798	5 H 0.177326
7799	6 H 0.177326
7800	7 C -0.017483
7801	8 H 0.038288
7802	9 H 0.049901
7803	10 H 0.049901
7804	Sum of Mulliken charges = -0.00000
7805	Mulliken charges with hydrogens summed into heavy atoms:
7806	1
7807	1 S -0.054579
7808	4 N -0.066028
7809	7 C 0.120607
7810	APT charges:
7811	1
7812	1 S -0.270141
7813	2 H 0.275334
7814	3 H 0.036120
7815	4 N -0.504525
7816	5 H 0.123273
7817	6 H 0.123273
7818	7 C 0.297567
7819	8 H -0.065693
7820	9 H -0.007604
7821	10 H -0.007604
7822	Sum of APT charges = 0.00000
7823	APT charges with hydrogens summed into heavy atoms:
7824	1
7825	1 S 0.041314
7826	4 N -0.257979
7827	7 C 0.216665
7828	Electronic spatial extent (au): <R**2>= 547.5890
7829	Charge= -0.0000 electrons
7830	Dipole moment (field-independent basis, Debye):
7831	X= 2.5552 Y= -1.6371 Z= 0.0000 Tot= 3.0346
7832	Quadrupole moment (field-independent basis, Debye-Ang):
7833	XX= -27.3979 YY= -26.0965 ZZ= -29.5782
7834	XY= 0.2375 XZ= -0.0000 YZ= 0.0000
7835	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
7836	XX= 0.2930 YY= 1.5943 ZZ= -1.8873
7837	XY= 0.2375 XZ= -0.0000 YZ= 0.0000
7838	Octapole moment (field-independent basis, Debye-Ang**2):
7839	XXX= 15.4061 YYY= 5.8613 ZZZ= 0.0000 XYY= 2.8109
7840	XXY= -5.7173 XXZ= -0.0000 XZZ= 6.7158 YZZ= -5.4262
7841	YYZ= 0.0000 XYZ= 0.0000
7842	Hexadecapole moment (field-independent basis, Debye-Ang**3):
7843	XXXX= -242.9907 YYYY= -421.3565 ZZZZ= -51.2101 XXXY= 115.8655
7844	XXXZ= -0.0000 YYYX= 113.4392 YYYZ= 0.0000 ZZZX= 0.0000
7845	ZZZY= -0.0000 XXYY= -118.6396 XXZZ= -48.0418 YYZZ= -88.6004
7846	XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4490
7847	N-N= 1.020380202478D+02 E-N=-1.377078533397D+03 KE= 4.941815889372D+02
7848	Exact polarizability: 54.024 -5.365 59.002 0.000 0.000 48.332
7849	Approx polarizability: 73.918 -2.929 76.534 0.000 0.000 67.522
7850	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
7851	-------------------------------------------------------------------
7852	Center Atomic Forces (Hartrees/Bohr)
7853	Number Number X Y Z
7854	-------------------------------------------------------------------
7855	1 16 -0.000037448 0.000019952 -0.000000000
7856	2 1 -0.000027621 -0.000027747 0.000000000
7857	3 1 0.000035104 -0.000031846 -0.000000000
7858	4 7 0.000036160 -0.000000081 0.000000000
7859	5 1 0.000001973 -0.000000137 0.000000246
7860	6 1 0.000001973 -0.000000137 -0.000000246
7861	7 6 -0.000005492 0.000030062 0.000000000
7862	8 1 -0.000003522 0.000000716 0.000000000
7863	9 1 -0.000000563 0.000004609 0.000000045
7864	10 1 -0.000000563 0.000004609 -0.000000045
7865	-------------------------------------------------------------------
7866	Cartesian Forces: Max 0.000037448 RMS 0.000016212
7867	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
7868	Re-enter D2Numr: normal mode 5 step-down number 1
7869	Basis read from rwf: (5D, 7F)
7870	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
7871	18 alpha electrons 18 beta electrons
7872	nuclear repulsion energy 102.0472284991 Hartrees.
7873	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
7874	Integral buffers will be 131072 words long.
7875	Raffenetti 2 integral format.
7876	Two-electron integral symmetry is turned off.
7877	Nuclear repulsion after empirical dispersion term = 102.0430723355 Hartrees.
7878	One-electron integrals computed using PRISM.
7879	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
7880	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434
7881	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
7882	B after Tr= -0.000000 0.000000 -0.000046
7883	Rot= 1.000000 0.000008 -0.000050 0.000000 Ang= 0.01 deg.
7884	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
7885	Requested convergence on MAX density matrix=1.00D-06.
7886	Requested convergence on energy=1.00D-06.
7887	No special actions if energy rises.
7888	SCF Done: E(RB3LYP) = -495.361857497 A.U. after 6 cycles
7889	NFock= 6 Conv=0.47D-08 -V/T= 2.0024
7890	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
7891	Range of M.O.s used for correlation: 1 434
7892	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
7893	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
7894
7895	**** Warning!!: The largest alpha MO coefficient is 0.44698596D+02
7896
7897	Symmetrizing basis deriv contribution to polar:
7898	IMax=3 JMax=2 DiffMx= 0.00D+00
7899	G2DrvN: will do 11 centers at a time, making 1 passes.
7900	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
7901	End of G2Drv F.D. properties file 721 does not exist.
7902	End of G2Drv F.D. properties file 722 does not exist.
7903	End of G2Drv F.D. properties file 788 does not exist.
7904	IDoAtm=1111111111
7905	Differentiating once with respect to electric field.
7906	with respect to dipole field.
7907	Differentiating once with respect to nuclear coordinates.
7908	CalDSu exits because no D1Ps are significant.
7909	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
7910	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
7911	AX will form 30 AO Fock derivatives at one time.
7912	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01.
7913	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02.
7914	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.25D-03.
7915	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04.
7916	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.81D-06.
7917	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07.
7918	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.80D-09.
7919	InvSVY: IOpt=1 It= 1 EMax= 1.78D-15
7920	Solved reduced A of dimension 177 with 33 vectors.
7921	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
7922	End of Minotr F.D. properties file 721 does not exist.
7923	End of Minotr F.D. properties file 722 does not exist.
7924	End of Minotr F.D. properties file 788 does not exist.
7925
7926	**********************************************************************
7927
7928	Population analysis using the SCF density.
7929
7930	**********************************************************************
7931
7932	Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20177 -7.91460 -5.87747
7933	Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856
7934	Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712
7935	Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366
7936	Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03129
7937	Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564
7938	Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130
7939	Alpha virt. eigenvalues -- 0.14254 0.14759 0.14980 0.16170 0.17405
7940	Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20493 0.20920
7941	Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25725 0.25823
7942	Alpha virt. eigenvalues -- 0.26403 0.26725 0.27593 0.28350 0.28724
7943	Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31103 0.31607
7944	Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35481 0.36134
7945	Alpha virt. eigenvalues -- 0.37194 0.37264 0.37496 0.38734 0.39666
7946	Alpha virt. eigenvalues -- 0.40397 0.41762 0.43683 0.45302 0.46082
7947	Alpha virt. eigenvalues -- 0.47139 0.47222 0.49503 0.50124 0.50791
7948	Alpha virt. eigenvalues -- 0.51876 0.53227 0.53832 0.56499 0.56911
7949	Alpha virt. eigenvalues -- 0.59943 0.61738 0.62936 0.65538 0.68808
7950	Alpha virt. eigenvalues -- 0.69442 0.69876 0.73505 0.77412 0.78030
7951	Alpha virt. eigenvalues -- 0.80362 0.80966 0.82216 0.83635 0.83732
7952	Alpha virt. eigenvalues -- 0.85169 0.85958 0.88697 0.90391 0.94597
7953	Alpha virt. eigenvalues -- 0.95415 0.96000 0.98570 0.98865 1.00149
7954	Alpha virt. eigenvalues -- 1.02864 1.05443 1.06021 1.06630 1.07960
7955	Alpha virt. eigenvalues -- 1.09220 1.09724 1.10678 1.13121 1.14551
7956	Alpha virt. eigenvalues -- 1.15437 1.16749 1.17043 1.18054 1.19530
7957	Alpha virt. eigenvalues -- 1.20641 1.21974 1.22571 1.25389 1.26204
7958	Alpha virt. eigenvalues -- 1.27905 1.31190 1.31433 1.32168 1.32369
7959	Alpha virt. eigenvalues -- 1.35591 1.37284 1.43600 1.43800 1.44844
7960	Alpha virt. eigenvalues -- 1.46706 1.50572 1.53189 1.56602 1.60801
7961	Alpha virt. eigenvalues -- 1.69294 1.69450 1.77131 1.78468 1.84204
7962	Alpha virt. eigenvalues -- 1.85204 1.89602 1.90923 1.93426 1.98705
7963	Alpha virt. eigenvalues -- 2.00154 2.01362 2.02865 2.07457 2.10331
7964	Alpha virt. eigenvalues -- 2.13785 2.14984 2.16423 2.19651 2.22444
7965	Alpha virt. eigenvalues -- 2.23594 2.26407 2.27799 2.29684 2.30482
7966	Alpha virt. eigenvalues -- 2.32244 2.33713 2.37241 2.38046 2.41706
7967	Alpha virt. eigenvalues -- 2.42330 2.43392 2.47608 2.48429 2.49828
7968	Alpha virt. eigenvalues -- 2.50300 2.54012 2.56023 2.56959 2.57652
7969	Alpha virt. eigenvalues -- 2.62043 2.63040 2.64381 2.68025 2.69177
7970	Alpha virt. eigenvalues -- 2.70542 2.71464 2.74632 2.80156 2.80407
7971	Alpha virt. eigenvalues -- 2.80933 2.82340 2.82596 2.85053 2.88341
7972	Alpha virt. eigenvalues -- 2.88549 2.90577 2.92128 2.92584 2.94399
7973	Alpha virt. eigenvalues -- 2.94459 2.98439 3.00868 3.01515 3.05078
7974	Alpha virt. eigenvalues -- 3.07216 3.08604 3.09632 3.13248 3.14287
7975	Alpha virt. eigenvalues -- 3.14938 3.19253 3.19875 3.22314 3.25442
7976	Alpha virt. eigenvalues -- 3.26014 3.28269 3.31352 3.31580 3.33873
7977	Alpha virt. eigenvalues -- 3.35929 3.38904 3.39450 3.39975 3.45817
7978	Alpha virt. eigenvalues -- 3.46805 3.51367 3.52313 3.52937 3.54105
7979	Alpha virt. eigenvalues -- 3.58288 3.63372 3.69942 3.73583 3.77789
7980	Alpha virt. eigenvalues -- 3.78913 3.79442 3.85494 3.87092 3.89541
7981	Alpha virt. eigenvalues -- 3.96212 3.96478 3.99913 4.03628 4.07543
7982	Alpha virt. eigenvalues -- 4.11799 4.14853 4.16819 4.28982 4.29195
7983	Alpha virt. eigenvalues -- 4.31366 4.37414 4.39380 4.45958 4.53099
7984	Alpha virt. eigenvalues -- 4.70336 5.03442 5.07567 5.16532 5.34665
7985	Alpha virt. eigenvalues -- 5.39263 5.40978 5.48856 5.57345 5.71005
7986	Alpha virt. eigenvalues -- 5.73089 5.80219 5.80644 5.81010 5.82291
7987	Alpha virt. eigenvalues -- 5.82541 5.85157 5.88943 5.91149 5.93637
7988	Alpha virt. eigenvalues -- 5.93710 5.96938 6.00475 6.06830 6.11253
7989	Alpha virt. eigenvalues -- 6.15502 6.16375 6.19347 6.22216 6.23273
7990	Alpha virt. eigenvalues -- 6.24934 6.30943 6.34666 6.34880 6.36571
7991	Alpha virt. eigenvalues -- 6.44417 6.48432 6.49803 6.53100 6.54576
7992	Alpha virt. eigenvalues -- 6.58452 6.59694 6.61019 6.66157 6.71705
7993	Alpha virt. eigenvalues -- 6.72195 6.77431 6.83418 6.85542 6.86094
7994	Alpha virt. eigenvalues -- 6.91978 6.94034 6.97673 7.06366 7.06766
7995	Alpha virt. eigenvalues -- 7.11687 7.14444 7.17123 7.22784 7.24286
7996	Alpha virt. eigenvalues -- 7.24497 7.32305 7.36818 7.37186 7.44772
7997	Alpha virt. eigenvalues -- 7.45731 7.47712 7.47937 7.50728 7.56341
7998	Alpha virt. eigenvalues -- 7.57915 7.59850 7.60345 7.64950 7.73997
7999	Alpha virt. eigenvalues -- 7.75058 7.76920 7.77355 7.78826 7.85362
8000	Alpha virt. eigenvalues -- 7.91694 7.92238 7.94378 7.96745 8.00919
8001	Alpha virt. eigenvalues -- 8.01046 8.01985 8.03351 8.05056 8.06699
8002	Alpha virt. eigenvalues -- 8.07201 8.09570 8.13931 8.16710 8.19946
8003	Alpha virt. eigenvalues -- 8.20367 8.23234 8.23976 8.27778 8.30412
8004	Alpha virt. eigenvalues -- 8.32207 8.34246 8.38227 8.41395 8.42924
8005	Alpha virt. eigenvalues -- 8.45358 8.46130 8.50849 8.52123 8.54774
8006	Alpha virt. eigenvalues -- 8.55894 8.59341 8.61287 8.67137 8.69986
8007	Alpha virt. eigenvalues -- 8.70610 8.76724 8.82912 8.84061 8.85919
8008	Alpha virt. eigenvalues -- 8.86753 8.88106 8.89564 8.89782 8.93151
8009	Alpha virt. eigenvalues -- 8.95779 8.96909 9.01103 9.08578 9.09432
8010	Alpha virt. eigenvalues -- 9.14701 9.15856 9.36642 9.40267 9.43625
8011	Alpha virt. eigenvalues -- 9.53154 9.65994 9.70578 9.71742 9.76945
8012	Alpha virt. eigenvalues -- 9.78688 9.88969 9.89784 9.93623 9.95739
8013	Alpha virt. eigenvalues -- 10.03294 10.07473 10.24935 10.39648 10.40592
8014	Alpha virt. eigenvalues -- 10.47834 10.56286 10.65594 10.70947 10.92208
8015	Alpha virt. eigenvalues -- 11.27454 11.39757 11.67684 11.77328 11.77614
8016	Alpha virt. eigenvalues -- 11.91257 12.02384 12.15282 13.31055 14.64373
8017	Alpha virt. eigenvalues -- 15.14927 24.72507 28.74029 29.02037 29.10877
8018	Alpha virt. eigenvalues -- 29.17016 38.27946 84.14570 148.08784 197.59654
8019	Alpha virt. eigenvalues -- 451.16189
8020	Condensed to atoms (all electrons):
8021	1 2 3 4 5 6
8022	1 S 15.603829 0.316380 0.353865 -0.005052 -0.000567 -0.000564
8023	2 H 0.316380 0.493358 -0.008793 0.058136 -0.005591 -0.005556
8024	3 H 0.353865 -0.008793 0.593927 0.006060 -0.000160 -0.000182
8025	4 N -0.005052 0.058136 0.006060 6.652156 0.300181 0.300149
8026	5 H -0.000567 -0.005591 -0.000160 0.300181 0.576329 0.006097
8027	6 H -0.000564 -0.005556 -0.000182 0.300149 0.006097 0.577268
8028	7 C 0.003509 -0.012500 -0.001021 0.271711 -0.041417 -0.041646
8029	8 H 0.000280 0.001997 0.000023 -0.054424 0.002685 0.002624
8030	9 H 0.001037 -0.000161 0.000071 -0.054299 -0.014004 -0.001278
8031	10 H 0.001040 -0.000174 0.000074 -0.054200 -0.001207 -0.013953
8032	7 8 9 10
8033	1 S 0.003509 0.000280 0.001037 0.001040
8034	2 H -0.012500 0.001997 -0.000161 -0.000174
8035	3 H -0.001021 0.000023 0.000071 0.000074
8036	4 N 0.271711 -0.054424 -0.054299 -0.054200
8037	5 H -0.041417 0.002685 -0.014004 -0.001207
8038	6 H -0.041646 0.002624 -0.001278 -0.013953
8039	7 C 4.610981 0.395903 0.416428 0.415491
8040	8 H 0.395903 0.646774 -0.017224 -0.016971
8041	9 H 0.416428 -0.017224 0.633156 -0.013610
8042	10 H 0.415491 -0.016971 -0.013610 0.633845
8043	Mulliken charges:
8044	1
8045	1 S -0.273758
8046	2 H 0.162903
8047	3 H 0.056135
8048	4 N -0.420418
8049	5 H 0.177654
8050	6 H 0.177042
8051	7 C -0.017439
8052	8 H 0.038333
8053	9 H 0.049884
8054	10 H 0.049664
8055	Sum of Mulliken charges = -0.00000
8056	Mulliken charges with hydrogens summed into heavy atoms:
8057	1
8058	1 S -0.054719
8059	4 N -0.065722
8060	7 C 0.120441
8061	APT charges:
8062	1
8063	1 S -0.270246
8064	2 H 0.275505
8065	3 H 0.036168
8066	4 N -0.504858
8067	5 H 0.123168
8068	6 H 0.123341
8069	7 C 0.297766
8070	8 H -0.065659
8071	9 H -0.007733
8072	10 H -0.007451
8073	Sum of APT charges = 0.00000
8074	APT charges with hydrogens summed into heavy atoms:
8075	1
8076	1 S 0.041426
8077	4 N -0.258349
8078	7 C 0.216923
8079	Electronic spatial extent (au): <R**2>= 547.5068
8080	Charge= -0.0000 electrons
8081	Dipole moment (field-independent basis, Debye):
8082	X= 2.5572 Y= -1.6423 Z= -0.0053 Tot= 3.0392
8083	Quadrupole moment (field-independent basis, Debye-Ang):
8084	XX= -27.3999 YY= -26.1109 ZZ= -29.5777
8085	XY= 0.2506 XZ= 0.0023 YZ= -0.0064
8086	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
8087	XX= 0.2963 YY= 1.5852 ZZ= -1.8815
8088	XY= 0.2506 XZ= 0.0023 YZ= -0.0064
8089	Octapole moment (field-independent basis, Debye-Ang**2):
8090	XXX= 15.4151 YYY= 5.8233 ZZZ= -0.0213 XYY= 2.8536
8091	XXY= -5.7374 XXZ= 0.0064 XZZ= 6.7172 YZZ= -5.4236
8092	YYZ= -0.0031 XYZ= -0.0074
8093	Hexadecapole moment (field-independent basis, Debye-Ang**3):
8094	XXXX= -243.0345 YYYY= -421.3210 ZZZZ= -51.2099 XXXY= 115.8763
8095	XXXZ= 0.1142 YYYX= 113.5318 YYYZ= -0.0585 ZZZX= -0.0157
8096	ZZZY= 0.0124 XXYY= -118.6698 XXZZ= -48.0472 YYZZ= -88.5683
8097	XXYZ= -0.0907 YYXZ= 0.0733 ZZXY= 41.4406
8098	N-N= 1.020430723355D+02 E-N=-1.377088271430D+03 KE= 4.941816574109D+02
8099	Exact polarizability: 54.039 -5.366 58.991 -0.013 0.003 48.330
8100	Approx polarizability: 73.940 -2.917 76.520 0.001 -0.013 67.520
8101	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
8102	-------------------------------------------------------------------
8103	Center Atomic Forces (Hartrees/Bohr)
8104	Number Number X Y Z
8105	-------------------------------------------------------------------
8106	1 16 0.000002229 -0.000001830 0.000016233
8107	2 1 -0.000002350 0.000001580 -0.000026081
8108	3 1 0.000000165 0.000000196 0.000000967
8109	4 7 0.000013910 0.000000309 -0.000026377
8110	5 1 -0.000031412 0.000018885 0.000005445
8111	6 1 0.000018777 -0.000018382 0.000026760
8112	7 6 -0.000002814 -0.000001364 -0.000001431
8113	8 1 -0.000001206 0.000001895 -0.000018071
8114	9 1 0.000016787 -0.000009175 0.000008985
8115	10 1 -0.000014086 0.000007885 0.000013568
8116	-------------------------------------------------------------------
8117	Cartesian Forces: Max 0.000031412 RMS 0.000013982
8118	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
8119	Re-enter D2Numr: normal mode 6 step-up number 1
8120	Basis read from rwf: (5D, 7F)
8121	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
8122	18 alpha electrons 18 beta electrons
8123	nuclear repulsion energy 102.0472285010 Hartrees.
8124	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
8125	Integral buffers will be 131072 words long.
8126	Raffenetti 2 integral format.
8127	Two-electron integral symmetry is turned off.
8128	Nuclear repulsion after empirical dispersion term = 102.0430723375 Hartrees.
8129	One-electron integrals computed using PRISM.
8130	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
8131	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434
8132	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
8133	B after Tr= 0.000000 -0.000000 0.000046
8134	Rot= 1.000000 -0.000008 0.000050 0.000000 Ang= -0.01 deg.
8135	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
8136	Requested convergence on MAX density matrix=1.00D-06.
8137	Requested convergence on energy=1.00D-06.
8138	No special actions if energy rises.
8139	SCF Done: E(RB3LYP) = -495.361857497 A.U. after 6 cycles
8140	NFock= 6 Conv=0.47D-08 -V/T= 2.0024
8141	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
8142	Range of M.O.s used for correlation: 1 434
8143	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
8144	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
8145
8146	**** Warning!!: The largest alpha MO coefficient is 0.44698596D+02
8147
8148	Symmetrizing basis deriv contribution to polar:
8149	IMax=3 JMax=2 DiffMx= 0.00D+00
8150	G2DrvN: will do 11 centers at a time, making 1 passes.
8151	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
8152	End of G2Drv F.D. properties file 721 does not exist.
8153	End of G2Drv F.D. properties file 722 does not exist.
8154	End of G2Drv F.D. properties file 788 does not exist.
8155	IDoAtm=1111111111
8156	Differentiating once with respect to electric field.
8157	with respect to dipole field.
8158	Differentiating once with respect to nuclear coordinates.
8159	CalDSu exits because no D1Ps are significant.
8160	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
8161	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
8162	AX will form 30 AO Fock derivatives at one time.
8163	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01.
8164	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02.
8165	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.25D-03.
8166	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04.
8167	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.81D-06.
8168	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07.
8169	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.79D-09.
8170	InvSVY: IOpt=1 It= 1 EMax= 2.66D-15
8171	Solved reduced A of dimension 177 with 33 vectors.
8172	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
8173	End of Minotr F.D. properties file 721 does not exist.
8174	End of Minotr F.D. properties file 722 does not exist.
8175	End of Minotr F.D. properties file 788 does not exist.
8176
8177	**********************************************************************
8178
8179	Population analysis using the SCF density.
8180
8181	**********************************************************************
8182
8183	Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20177 -7.91460 -5.87747
8184	Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856
8185	Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712
8186	Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366
8187	Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03129
8188	Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564
8189	Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130
8190	Alpha virt. eigenvalues -- 0.14254 0.14759 0.14980 0.16170 0.17405
8191	Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20493 0.20920
8192	Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25725 0.25823
8193	Alpha virt. eigenvalues -- 0.26403 0.26725 0.27593 0.28350 0.28724
8194	Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31103 0.31607
8195	Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35481 0.36134
8196	Alpha virt. eigenvalues -- 0.37194 0.37264 0.37496 0.38734 0.39666
8197	Alpha virt. eigenvalues -- 0.40397 0.41762 0.43683 0.45302 0.46082
8198	Alpha virt. eigenvalues -- 0.47139 0.47222 0.49503 0.50124 0.50791
8199	Alpha virt. eigenvalues -- 0.51876 0.53227 0.53832 0.56499 0.56911
8200	Alpha virt. eigenvalues -- 0.59943 0.61738 0.62936 0.65538 0.68808
8201	Alpha virt. eigenvalues -- 0.69442 0.69876 0.73505 0.77412 0.78030
8202	Alpha virt. eigenvalues -- 0.80362 0.80966 0.82216 0.83635 0.83732
8203	Alpha virt. eigenvalues -- 0.85169 0.85958 0.88697 0.90391 0.94597
8204	Alpha virt. eigenvalues -- 0.95415 0.96000 0.98570 0.98865 1.00149
8205	Alpha virt. eigenvalues -- 1.02864 1.05443 1.06021 1.06630 1.07960
8206	Alpha virt. eigenvalues -- 1.09220 1.09724 1.10678 1.13121 1.14551
8207	Alpha virt. eigenvalues -- 1.15437 1.16749 1.17043 1.18054 1.19530
8208	Alpha virt. eigenvalues -- 1.20641 1.21974 1.22571 1.25389 1.26204
8209	Alpha virt. eigenvalues -- 1.27905 1.31190 1.31433 1.32168 1.32369
8210	Alpha virt. eigenvalues -- 1.35591 1.37284 1.43600 1.43800 1.44844
8211	Alpha virt. eigenvalues -- 1.46706 1.50572 1.53189 1.56602 1.60801
8212	Alpha virt. eigenvalues -- 1.69294 1.69450 1.77131 1.78468 1.84204
8213	Alpha virt. eigenvalues -- 1.85204 1.89602 1.90923 1.93426 1.98705
8214	Alpha virt. eigenvalues -- 2.00154 2.01362 2.02865 2.07457 2.10331
8215	Alpha virt. eigenvalues -- 2.13785 2.14984 2.16423 2.19651 2.22444
8216	Alpha virt. eigenvalues -- 2.23594 2.26407 2.27799 2.29684 2.30482
8217	Alpha virt. eigenvalues -- 2.32244 2.33713 2.37241 2.38046 2.41706
8218	Alpha virt. eigenvalues -- 2.42330 2.43392 2.47608 2.48429 2.49828
8219	Alpha virt. eigenvalues -- 2.50300 2.54012 2.56023 2.56959 2.57652
8220	Alpha virt. eigenvalues -- 2.62043 2.63040 2.64381 2.68025 2.69177
8221	Alpha virt. eigenvalues -- 2.70542 2.71464 2.74632 2.80156 2.80407
8222	Alpha virt. eigenvalues -- 2.80933 2.82340 2.82596 2.85053 2.88341
8223	Alpha virt. eigenvalues -- 2.88549 2.90577 2.92128 2.92584 2.94399
8224	Alpha virt. eigenvalues -- 2.94459 2.98439 3.00868 3.01515 3.05078
8225	Alpha virt. eigenvalues -- 3.07216 3.08604 3.09632 3.13248 3.14287
8226	Alpha virt. eigenvalues -- 3.14938 3.19253 3.19875 3.22314 3.25442
8227	Alpha virt. eigenvalues -- 3.26014 3.28269 3.31352 3.31580 3.33873
8228	Alpha virt. eigenvalues -- 3.35929 3.38904 3.39450 3.39975 3.45817
8229	Alpha virt. eigenvalues -- 3.46805 3.51367 3.52313 3.52937 3.54105
8230	Alpha virt. eigenvalues -- 3.58288 3.63372 3.69942 3.73583 3.77789
8231	Alpha virt. eigenvalues -- 3.78913 3.79442 3.85494 3.87092 3.89541
8232	Alpha virt. eigenvalues -- 3.96212 3.96478 3.99913 4.03628 4.07543
8233	Alpha virt. eigenvalues -- 4.11799 4.14853 4.16819 4.28982 4.29195
8234	Alpha virt. eigenvalues -- 4.31366 4.37414 4.39380 4.45958 4.53099
8235	Alpha virt. eigenvalues -- 4.70336 5.03442 5.07567 5.16532 5.34665
8236	Alpha virt. eigenvalues -- 5.39263 5.40978 5.48856 5.57345 5.71005
8237	Alpha virt. eigenvalues -- 5.73089 5.80219 5.80644 5.81010 5.82291
8238	Alpha virt. eigenvalues -- 5.82541 5.85157 5.88943 5.91149 5.93637
8239	Alpha virt. eigenvalues -- 5.93710 5.96938 6.00475 6.06830 6.11253
8240	Alpha virt. eigenvalues -- 6.15502 6.16375 6.19347 6.22216 6.23273
8241	Alpha virt. eigenvalues -- 6.24934 6.30943 6.34666 6.34880 6.36571
8242	Alpha virt. eigenvalues -- 6.44417 6.48432 6.49803 6.53100 6.54576
8243	Alpha virt. eigenvalues -- 6.58452 6.59694 6.61019 6.66157 6.71705
8244	Alpha virt. eigenvalues -- 6.72195 6.77431 6.83418 6.85542 6.86094
8245	Alpha virt. eigenvalues -- 6.91978 6.94034 6.97673 7.06366 7.06766
8246	Alpha virt. eigenvalues -- 7.11687 7.14444 7.17123 7.22784 7.24286
8247	Alpha virt. eigenvalues -- 7.24497 7.32305 7.36818 7.37186 7.44772
8248	Alpha virt. eigenvalues -- 7.45731 7.47712 7.47937 7.50728 7.56341
8249	Alpha virt. eigenvalues -- 7.57915 7.59850 7.60345 7.64950 7.73997
8250	Alpha virt. eigenvalues -- 7.75058 7.76920 7.77355 7.78826 7.85362
8251	Alpha virt. eigenvalues -- 7.91694 7.92238 7.94378 7.96745 8.00919
8252	Alpha virt. eigenvalues -- 8.01046 8.01985 8.03351 8.05056 8.06699
8253	Alpha virt. eigenvalues -- 8.07201 8.09570 8.13931 8.16710 8.19946
8254	Alpha virt. eigenvalues -- 8.20367 8.23234 8.23976 8.27778 8.30412
8255	Alpha virt. eigenvalues -- 8.32207 8.34246 8.38227 8.41395 8.42924
8256	Alpha virt. eigenvalues -- 8.45358 8.46130 8.50849 8.52123 8.54774
8257	Alpha virt. eigenvalues -- 8.55894 8.59341 8.61287 8.67137 8.69986
8258	Alpha virt. eigenvalues -- 8.70610 8.76724 8.82912 8.84061 8.85919
8259	Alpha virt. eigenvalues -- 8.86753 8.88106 8.89564 8.89782 8.93151
8260	Alpha virt. eigenvalues -- 8.95779 8.96909 9.01103 9.08578 9.09432
8261	Alpha virt. eigenvalues -- 9.14701 9.15856 9.36642 9.40267 9.43625
8262	Alpha virt. eigenvalues -- 9.53154 9.65994 9.70578 9.71742 9.76945
8263	Alpha virt. eigenvalues -- 9.78688 9.88969 9.89784 9.93623 9.95739
8264	Alpha virt. eigenvalues -- 10.03294 10.07473 10.24935 10.39648 10.40592
8265	Alpha virt. eigenvalues -- 10.47834 10.56286 10.65594 10.70947 10.92208
8266	Alpha virt. eigenvalues -- 11.27454 11.39757 11.67684 11.77328 11.77614
8267	Alpha virt. eigenvalues -- 11.91257 12.02384 12.15282 13.31055 14.64373
8268	Alpha virt. eigenvalues -- 15.14927 24.72507 28.74029 29.02037 29.10877
8269	Alpha virt. eigenvalues -- 29.17016 38.27946 84.14570 148.08784 197.59654
8270	Alpha virt. eigenvalues -- 451.16189
8271	Condensed to atoms (all electrons):
8272	1 2 3 4 5 6
8273	1 S 15.603829 0.316380 0.353865 -0.005052 -0.000564 -0.000567
8274	2 H 0.316380 0.493358 -0.008793 0.058136 -0.005556 -0.005591
8275	3 H 0.353865 -0.008793 0.593927 0.006060 -0.000182 -0.000160
8276	4 N -0.005052 0.058136 0.006060 6.652156 0.300149 0.300181
8277	5 H -0.000564 -0.005556 -0.000182 0.300149 0.577268 0.006097
8278	6 H -0.000567 -0.005591 -0.000160 0.300181 0.006097 0.576329
8279	7 C 0.003509 -0.012500 -0.001021 0.271711 -0.041646 -0.041417
8280	8 H 0.000280 0.001997 0.000023 -0.054424 0.002624 0.002685
8281	9 H 0.001040 -0.000174 0.000074 -0.054200 -0.013953 -0.001207
8282	10 H 0.001037 -0.000161 0.000071 -0.054299 -0.001278 -0.014004
8283	7 8 9 10
8284	1 S 0.003509 0.000280 0.001040 0.001037
8285	2 H -0.012500 0.001997 -0.000174 -0.000161
8286	3 H -0.001021 0.000023 0.000074 0.000071
8287	4 N 0.271711 -0.054424 -0.054200 -0.054299
8288	5 H -0.041646 0.002624 -0.013953 -0.001278
8289	6 H -0.041417 0.002685 -0.001207 -0.014004
8290	7 C 4.610981 0.395903 0.415491 0.416428
8291	8 H 0.395903 0.646774 -0.016971 -0.017224
8292	9 H 0.415491 -0.016971 0.633845 -0.013610
8293	10 H 0.416428 -0.017224 -0.013610 0.633156
8294	Mulliken charges:
8295	1
8296	1 S -0.273758
8297	2 H 0.162903
8298	3 H 0.056135
8299	4 N -0.420418
8300	5 H 0.177042
8301	6 H 0.177654
8302	7 C -0.017439
8303	8 H 0.038333
8304	9 H 0.049664
8305	10 H 0.049884
8306	Sum of Mulliken charges = -0.00000
8307	Mulliken charges with hydrogens summed into heavy atoms:
8308	1
8309	1 S -0.054719
8310	4 N -0.065722
8311	7 C 0.120441
8312	APT charges:
8313	1
8314	1 S -0.270246
8315	2 H 0.275505
8316	3 H 0.036168
8317	4 N -0.504858
8318	5 H 0.123341
8319	6 H 0.123168
8320	7 C 0.297766
8321	8 H -0.065659
8322	9 H -0.007451
8323	10 H -0.007733
8324	Sum of APT charges = 0.00000
8325	APT charges with hydrogens summed into heavy atoms:
8326	1
8327	1 S 0.041426
8328	4 N -0.258349
8329	7 C 0.216923
8330	Electronic spatial extent (au): <R**2>= 547.5068
8331	Charge= -0.0000 electrons
8332	Dipole moment (field-independent basis, Debye):
8333	X= 2.5572 Y= -1.6423 Z= 0.0053 Tot= 3.0392
8334	Quadrupole moment (field-independent basis, Debye-Ang):
8335	XX= -27.3999 YY= -26.1109 ZZ= -29.5777
8336	XY= 0.2506 XZ= -0.0023 YZ= 0.0064
8337	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
8338	XX= 0.2963 YY= 1.5852 ZZ= -1.8815
8339	XY= 0.2506 XZ= -0.0023 YZ= 0.0064
8340	Octapole moment (field-independent basis, Debye-Ang**2):
8341	XXX= 15.4151 YYY= 5.8233 ZZZ= 0.0213 XYY= 2.8536
8342	XXY= -5.7374 XXZ= -0.0064 XZZ= 6.7172 YZZ= -5.4236
8343	YYZ= 0.0031 XYZ= 0.0074
8344	Hexadecapole moment (field-independent basis, Debye-Ang**3):
8345	XXXX= -243.0345 YYYY= -421.3210 ZZZZ= -51.2099 XXXY= 115.8763
8346	XXXZ= -0.1142 YYYX= 113.5318 YYYZ= 0.0585 ZZZX= 0.0157
8347	ZZZY= -0.0124 XXYY= -118.6698 XXZZ= -48.0472 YYZZ= -88.5683
8348	XXYZ= 0.0907 YYXZ= -0.0733 ZZXY= 41.4406
8349	N-N= 1.020430723375D+02 E-N=-1.377088271434D+03 KE= 4.941816574109D+02
8350	Exact polarizability: 54.039 -5.366 58.991 0.013 -0.003 48.330
8351	Approx polarizability: 73.940 -2.917 76.520 -0.001 0.013 67.520
8352	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
8353	-------------------------------------------------------------------
8354	Center Atomic Forces (Hartrees/Bohr)
8355	Number Number X Y Z
8356	-------------------------------------------------------------------
8357	1 16 0.000002229 -0.000001830 -0.000016233
8358	2 1 -0.000002350 0.000001580 0.000026081
8359	3 1 0.000000165 0.000000196 -0.000000967
8360	4 7 0.000013910 0.000000309 0.000026377
8361	5 1 0.000018777 -0.000018382 -0.000026760
8362	6 1 -0.000031412 0.000018885 -0.000005445
8363	7 6 -0.000002814 -0.000001364 0.000001431
8364	8 1 -0.000001206 0.000001895 0.000018071
8365	9 1 -0.000014086 0.000007885 -0.000013568
8366	10 1 0.000016787 -0.000009175 -0.000008985
8367	-------------------------------------------------------------------
8368	Cartesian Forces: Max 0.000031412 RMS 0.000013982
8369	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
8370	Re-enter D2Numr: normal mode 6 step-down number 1
8371	Basis read from rwf: (5D, 7F)
8372	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
8373	18 alpha electrons 18 beta electrons
8374	nuclear repulsion energy 102.0472194385 Hartrees.
8375	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
8376	Integral buffers will be 131072 words long.
8377	Raffenetti 2 integral format.
8378	Two-electron integral symmetry is turned off.
8379	Nuclear repulsion after empirical dispersion term = 102.0430632593 Hartrees.
8380	One-electron integrals computed using PRISM.
8381	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
8382	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434
8383	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
8384	B after Tr= -0.000000 0.000000 0.000299
8385	Rot= 1.000000 -0.000035 0.000065 0.000000 Ang= -0.01 deg.
8386	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
8387	Requested convergence on MAX density matrix=1.00D-06.
8388	Requested convergence on energy=1.00D-06.
8389	No special actions if energy rises.
8390	SCF Done: E(RB3LYP) = -495.361856326 A.U. after 6 cycles
8391	NFock= 6 Conv=0.47D-08 -V/T= 2.0024
8392	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
8393	Range of M.O.s used for correlation: 1 434
8394	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
8395	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
8396
8397	**** Warning!!: The largest alpha MO coefficient is 0.44943306D+02
8398
8399	Symmetrizing basis deriv contribution to polar:
8400	IMax=3 JMax=2 DiffMx= 0.00D+00
8401	G2DrvN: will do 11 centers at a time, making 1 passes.
8402	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
8403	End of G2Drv F.D. properties file 721 does not exist.
8404	End of G2Drv F.D. properties file 722 does not exist.
8405	End of G2Drv F.D. properties file 788 does not exist.
8406	IDoAtm=1111111111
8407	Differentiating once with respect to electric field.
8408	with respect to dipole field.
8409	Differentiating once with respect to nuclear coordinates.
8410	CalDSu exits because no D1Ps are significant.
8411	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
8412	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
8413	AX will form 30 AO Fock derivatives at one time.
8414	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01.
8415	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.62D-02.
8416	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.25D-03.
8417	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04.
8418	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.80D-06.
8419	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07.
8420	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-15 7.78D-09.
8421	InvSVY: IOpt=1 It= 1 EMax= 6.22D-15
8422	Solved reduced A of dimension 177 with 33 vectors.
8423	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
8424	End of Minotr F.D. properties file 721 does not exist.
8425	End of Minotr F.D. properties file 722 does not exist.
8426	End of Minotr F.D. properties file 788 does not exist.
8427
8428	**********************************************************************
8429
8430	Population analysis using the SCF density.
8431
8432	**********************************************************************
8433
8434	Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20176 -7.91460 -5.87747
8435	Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71714 -0.67856
8436	Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712
8437	Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366
8438	Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03129
8439	Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564
8440	Alpha virt. eigenvalues -- 0.09858 0.09957 0.10671 0.11815 0.13130
8441	Alpha virt. eigenvalues -- 0.14254 0.14759 0.14981 0.16170 0.17405
8442	Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20493 0.20920
8443	Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25821
8444	Alpha virt. eigenvalues -- 0.26403 0.26725 0.27593 0.28350 0.28724
8445	Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31607
8446	Alpha virt. eigenvalues -- 0.31957 0.33506 0.35091 0.35482 0.36135
8447	Alpha virt. eigenvalues -- 0.37192 0.37265 0.37497 0.38733 0.39667
8448	Alpha virt. eigenvalues -- 0.40396 0.41764 0.43683 0.45303 0.46083
8449	Alpha virt. eigenvalues -- 0.47142 0.47217 0.49504 0.50123 0.50792
8450	Alpha virt. eigenvalues -- 0.51877 0.53223 0.53833 0.56498 0.56911
8451	Alpha virt. eigenvalues -- 0.59941 0.61736 0.62938 0.65539 0.68811
8452	Alpha virt. eigenvalues -- 0.69441 0.69873 0.73496 0.77417 0.78030
8453	Alpha virt. eigenvalues -- 0.80361 0.80964 0.82217 0.83635 0.83735
8454	Alpha virt. eigenvalues -- 0.85171 0.85957 0.88697 0.90392 0.94599
8455	Alpha virt. eigenvalues -- 0.95416 0.95997 0.98565 0.98869 1.00150
8456	Alpha virt. eigenvalues -- 1.02865 1.05443 1.06012 1.06628 1.07959
8457	Alpha virt. eigenvalues -- 1.09215 1.09731 1.10680 1.13125 1.14552
8458	Alpha virt. eigenvalues -- 1.15439 1.16742 1.17045 1.18055 1.19530
8459	Alpha virt. eigenvalues -- 1.20642 1.21978 1.22565 1.25392 1.26202
8460	Alpha virt. eigenvalues -- 1.27906 1.31192 1.31432 1.32168 1.32371
8461	Alpha virt. eigenvalues -- 1.35589 1.37286 1.43615 1.43788 1.44845
8462	Alpha virt. eigenvalues -- 1.46703 1.50581 1.53187 1.56603 1.60802
8463	Alpha virt. eigenvalues -- 1.69292 1.69450 1.77133 1.78465 1.84196
8464	Alpha virt. eigenvalues -- 1.85201 1.89609 1.90914 1.93422 1.98706
8465	Alpha virt. eigenvalues -- 2.00150 2.01366 2.02858 2.07456 2.10330
8466	Alpha virt. eigenvalues -- 2.13794 2.14979 2.16424 2.19650 2.22449
8467	Alpha virt. eigenvalues -- 2.23592 2.26408 2.27801 2.29683 2.30480
8468	Alpha virt. eigenvalues -- 2.32241 2.33714 2.37241 2.38046 2.41671
8469	Alpha virt. eigenvalues -- 2.42353 2.43399 2.47613 2.48430 2.49820
8470	Alpha virt. eigenvalues -- 2.50301 2.54012 2.56021 2.56955 2.57658
8471	Alpha virt. eigenvalues -- 2.62041 2.63039 2.64387 2.68035 2.69171
8472	Alpha virt. eigenvalues -- 2.70541 2.71465 2.74632 2.80153 2.80404
8473	Alpha virt. eigenvalues -- 2.80938 2.82434 2.82498 2.85057 2.88310
8474	Alpha virt. eigenvalues -- 2.88569 2.90581 2.92131 2.92585 2.94419
8475	Alpha virt. eigenvalues -- 2.94439 2.98439 3.00867 3.01514 3.05078
8476	Alpha virt. eigenvalues -- 3.07228 3.08597 3.09635 3.13236 3.14289
8477	Alpha virt. eigenvalues -- 3.14939 3.19253 3.19878 3.22312 3.25446
8478	Alpha virt. eigenvalues -- 3.26018 3.28271 3.31351 3.31581 3.33876
8479	Alpha virt. eigenvalues -- 3.35927 3.38895 3.39479 3.39955 3.45820
8480	Alpha virt. eigenvalues -- 3.46798 3.51369 3.52318 3.52935 3.54103
8481	Alpha virt. eigenvalues -- 3.58284 3.63371 3.69941 3.73583 3.77787
8482	Alpha virt. eigenvalues -- 3.78922 3.79437 3.85495 3.87092 3.89541
8483	Alpha virt. eigenvalues -- 3.96227 3.96462 3.99913 4.03601 4.07552
8484	Alpha virt. eigenvalues -- 4.11809 4.14877 4.16803 4.28975 4.29199
8485	Alpha virt. eigenvalues -- 4.31371 4.37416 4.39378 4.45958 4.53096
8486	Alpha virt. eigenvalues -- 4.70335 5.03440 5.07567 5.16533 5.34671
8487	Alpha virt. eigenvalues -- 5.39258 5.40973 5.48856 5.57346 5.71004
8488	Alpha virt. eigenvalues -- 5.73087 5.80222 5.80641 5.81012 5.82291
8489	Alpha virt. eigenvalues -- 5.82542 5.85157 5.88943 5.91150 5.93637
8490	Alpha virt. eigenvalues -- 5.93711 5.96937 6.00476 6.06831 6.11255
8491	Alpha virt. eigenvalues -- 6.15500 6.16376 6.19347 6.22215 6.23273
8492	Alpha virt. eigenvalues -- 6.24935 6.30945 6.34714 6.34836 6.36568
8493	Alpha virt. eigenvalues -- 6.44417 6.48432 6.49801 6.53106 6.54575
8494	Alpha virt. eigenvalues -- 6.58447 6.59693 6.61020 6.66156 6.71706
8495	Alpha virt. eigenvalues -- 6.72195 6.77432 6.83419 6.85544 6.86094
8496	Alpha virt. eigenvalues -- 6.91978 6.94031 6.97670 7.06373 7.06761
8497	Alpha virt. eigenvalues -- 7.11688 7.14446 7.17125 7.22785 7.24286
8498	Alpha virt. eigenvalues -- 7.24500 7.32306 7.36826 7.37177 7.44773
8499	Alpha virt. eigenvalues -- 7.45731 7.47710 7.47943 7.50733 7.56341
8500	Alpha virt. eigenvalues -- 7.57910 7.59881 7.60320 7.64946 7.73998
8501	Alpha virt. eigenvalues -- 7.75061 7.76937 7.77343 7.78820 7.85358
8502	Alpha virt. eigenvalues -- 7.91690 7.92242 7.94380 7.96746 8.00914
8503	Alpha virt. eigenvalues -- 8.01030 8.01993 8.03349 8.05045 8.06704
8504	Alpha virt. eigenvalues -- 8.07220 8.09573 8.13924 8.16709 8.19946
8505	Alpha virt. eigenvalues -- 8.20368 8.23228 8.23974 8.27780 8.30414
8506	Alpha virt. eigenvalues -- 8.32209 8.34247 8.38226 8.41394 8.42929
8507	Alpha virt. eigenvalues -- 8.45363 8.46127 8.50859 8.52125 8.54771
8508	Alpha virt. eigenvalues -- 8.55895 8.59331 8.61296 8.67140 8.69986
8509	Alpha virt. eigenvalues -- 8.70611 8.76729 8.82916 8.84061 8.85917
8510	Alpha virt. eigenvalues -- 8.86749 8.88105 8.89564 8.89787 8.93153
8511	Alpha virt. eigenvalues -- 8.95778 8.96909 9.01100 9.08583 9.09429
8512	Alpha virt. eigenvalues -- 9.14710 9.15852 9.36645 9.40261 9.43626
8513	Alpha virt. eigenvalues -- 9.53152 9.65997 9.70577 9.71743 9.76947
8514	Alpha virt. eigenvalues -- 9.78694 9.88974 9.89786 9.93624 9.95739
8515	Alpha virt. eigenvalues -- 10.03296 10.07475 10.24940 10.39649 10.40582
8516	Alpha virt. eigenvalues -- 10.47837 10.56291 10.65598 10.70940 10.92210
8517	Alpha virt. eigenvalues -- 11.27462 11.39759 11.67689 11.77337 11.77617
8518	Alpha virt. eigenvalues -- 11.91263 12.02390 12.15280 13.31058 14.64376
8519	Alpha virt. eigenvalues -- 15.14939 24.72503 28.74029 29.02039 29.10875
8520	Alpha virt. eigenvalues -- 29.17014 38.27949 84.14566 148.08787 197.59657
8521	Alpha virt. eigenvalues -- 451.16182
8522	Condensed to atoms (all electrons):
8523	1 2 3 4 5 6
8524	1 S 15.603822 0.316401 0.353856 -0.005052 -0.000627 -0.000507
8525	2 H 0.316401 0.493354 -0.008780 0.058098 -0.005750 -0.005396
8526	3 H 0.353856 -0.008780 0.593920 0.006059 -0.000177 -0.000165
8527	4 N -0.005052 0.058098 0.006059 6.652152 0.299436 0.300923
8528	5 H -0.000627 -0.005750 -0.000177 0.299436 0.578465 0.006093
8529	6 H -0.000507 -0.005396 -0.000165 0.300923 0.006093 0.575135
8530	7 C 0.003507 -0.012487 -0.001020 0.271735 -0.041521 -0.041566
8531	8 H 0.000280 0.001996 0.000024 -0.054424 0.002284 0.003020
8532	9 H 0.001039 -0.000148 0.000072 -0.054266 -0.013977 -0.001325
8533	10 H 0.001037 -0.000185 0.000074 -0.054222 -0.001163 -0.013982
8534	7 8 9 10
8535	1 S 0.003507 0.000280 0.001039 0.001037
8536	2 H -0.012487 0.001996 -0.000148 -0.000185
8537	3 H -0.001020 0.000024 0.000072 0.000074
8538	4 N 0.271735 -0.054424 -0.054266 -0.054222
8539	5 H -0.041521 0.002284 -0.013977 -0.001163
8540	6 H -0.041566 0.003020 -0.001325 -0.013982
8541	7 C 4.610993 0.395905 0.415609 0.416302
8542	8 H 0.395905 0.646774 -0.016966 -0.017228
8543	9 H 0.415609 -0.016966 0.634134 -0.013613
8544	10 H 0.416302 -0.017228 -0.013613 0.632851
8545	Mulliken charges:
8546	1
8547	1 S -0.273756
8548	2 H 0.162897
8549	3 H 0.056137
8550	4 N -0.420438
8551	5 H 0.176938
8552	6 H 0.177771
8553	7 C -0.017456
8554	8 H 0.038335
8555	9 H 0.049443
8556	10 H 0.050129
8557	Sum of Mulliken charges = -0.00000
8558	Mulliken charges with hydrogens summed into heavy atoms:
8559	1
8560	1 S -0.054722
8561	4 N -0.065729
8562	7 C 0.120451
8563	APT charges:
8564	1
8565	1 S -0.270237
8566	2 H 0.275493
8567	3 H 0.036167
8568	4 N -0.504859
8569	5 H 0.123431
8570	6 H 0.123082
8571	7 C 0.297766
8572	8 H -0.065662
8573	9 H -0.007579
8574	10 H -0.007602
8575	Sum of APT charges = 0.00000
8576	APT charges with hydrogens summed into heavy atoms:
8577	1
8578	1 S 0.041423
8579	4 N -0.258346
8580	7 C 0.216923
8581	Electronic spatial extent (au): <R**2>= 547.5068
8582	Charge= 0.0000 electrons
8583	Dipole moment (field-independent basis, Debye):
8584	X= 2.5572 Y= -1.6423 Z= 0.0062 Tot= 3.0391
8585	Quadrupole moment (field-independent basis, Debye-Ang):
8586	XX= -27.3999 YY= -26.1110 ZZ= -29.5775
8587	XY= 0.2507 XZ= 0.0146 YZ= -0.0055
8588	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
8589	XX= 0.2962 YY= 1.5852 ZZ= -1.8814
8590	XY= 0.2507 XZ= 0.0146 YZ= -0.0055
8591	Octapole moment (field-independent basis, Debye-Ang**2):
8592	XXX= 15.4152 YYY= 5.8232 ZZZ= -0.0116 XYY= 2.8535
8593	XXY= -5.7374 XXZ= -0.0519 XZZ= 6.7172 YZZ= -5.4235
8594	YYZ= -0.0484 XYZ= 0.0472
8595	Hexadecapole moment (field-independent basis, Debye-Ang**3):
8596	XXXX= -243.0351 YYYY= -421.3220 ZZZZ= -51.2098 XXXY= 115.8772
8597	XXXZ= 0.0252 YYYX= 113.5327 YYYZ= -0.0978 ZZZX= 0.0317
8598	ZZZY= -0.0316 XXYY= -118.6706 XXZZ= -48.0469 YYZZ= -88.5680
8599	XXYZ= -0.0374 YYXZ= 0.0606 ZZXY= 41.4404
8600	N-N= 1.020430632593D+02 E-N=-1.377088265043D+03 KE= 4.941816775640D+02
8601	Exact polarizability: 54.039 -5.366 58.991 -0.013 0.013 48.330
8602	Approx polarizability: 73.940 -2.917 76.520 0.011 -0.003 67.520
8603	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
8604	-------------------------------------------------------------------
8605	Center Atomic Forces (Hartrees/Bohr)
8606	Number Number X Y Z
8607	-------------------------------------------------------------------
8608	1 16 0.000011229 -0.000007690 0.000075915
8609	2 1 -0.000012301 0.000008144 -0.000169149
8610	3 1 0.000000255 0.000000187 0.000002300
8611	4 7 0.000004689 -0.000000537 0.000144567
8612	5 1 0.000038149 -0.000030688 -0.000021813
8613	6 1 -0.000041783 0.000030685 -0.000015303
8614	7 6 -0.000000209 0.000000127 -0.000000265
8615	8 1 0.000000129 -0.000000151 -0.000000608
8616	9 1 -0.000010820 -0.000004044 -0.000007851
8617	10 1 0.000010661 0.000003965 -0.000007794
8618	-------------------------------------------------------------------
8619	Cartesian Forces: Max 0.000169149 RMS 0.000045418
8620	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
8621	Re-enter D2Numr: normal mode 7 step-up number 1
8622	Basis read from rwf: (5D, 7F)
8623	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
8624	18 alpha electrons 18 beta electrons
8625	nuclear repulsion energy 102.0472194389 Hartrees.
8626	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
8627	Integral buffers will be 131072 words long.
8628	Raffenetti 2 integral format.
8629	Two-electron integral symmetry is turned off.
8630	Nuclear repulsion after empirical dispersion term = 102.0430632597 Hartrees.
8631	One-electron integrals computed using PRISM.
8632	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
8633	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434
8634	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
8635	B after Tr= 0.000000 -0.000000 -0.000299
8636	Rot= 1.000000 0.000035 -0.000065 0.000000 Ang= 0.01 deg.
8637	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
8638	Requested convergence on MAX density matrix=1.00D-06.
8639	Requested convergence on energy=1.00D-06.
8640	No special actions if energy rises.
8641	SCF Done: E(RB3LYP) = -495.361856326 A.U. after 6 cycles
8642	NFock= 6 Conv=0.47D-08 -V/T= 2.0024
8643	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
8644	Range of M.O.s used for correlation: 1 434
8645	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
8646	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
8647
8648	**** Warning!!: The largest alpha MO coefficient is 0.44943306D+02
8649
8650	Symmetrizing basis deriv contribution to polar:
8651	IMax=3 JMax=2 DiffMx= 0.00D+00
8652	G2DrvN: will do 11 centers at a time, making 1 passes.
8653	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
8654	End of G2Drv F.D. properties file 721 does not exist.
8655	End of G2Drv F.D. properties file 722 does not exist.
8656	End of G2Drv F.D. properties file 788 does not exist.
8657	IDoAtm=1111111111
8658	Differentiating once with respect to electric field.
8659	with respect to dipole field.
8660	Differentiating once with respect to nuclear coordinates.
8661	CalDSu exits because no D1Ps are significant.
8662	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
8663	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
8664	AX will form 30 AO Fock derivatives at one time.
8665	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01.
8666	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.62D-02.
8667	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.25D-03.
8668	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04.
8669	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.80D-06.
8670	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.83D-12 1.99D-07.
8671	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-15 7.77D-09.
8672	InvSVY: IOpt=1 It= 1 EMax= 1.78D-15
8673	Solved reduced A of dimension 177 with 33 vectors.
8674	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
8675	End of Minotr F.D. properties file 721 does not exist.
8676	End of Minotr F.D. properties file 722 does not exist.
8677	End of Minotr F.D. properties file 788 does not exist.
8678
8679	**********************************************************************
8680
8681	Population analysis using the SCF density.
8682
8683	**********************************************************************
8684
8685	Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20176 -7.91460 -5.87747
8686	Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71714 -0.67856
8687	Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712
8688	Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366
8689	Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03129
8690	Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564
8691	Alpha virt. eigenvalues -- 0.09858 0.09957 0.10671 0.11815 0.13130
8692	Alpha virt. eigenvalues -- 0.14254 0.14759 0.14981 0.16170 0.17405
8693	Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20493 0.20920
8694	Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25821
8695	Alpha virt. eigenvalues -- 0.26403 0.26725 0.27593 0.28350 0.28724
8696	Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31607
8697	Alpha virt. eigenvalues -- 0.31957 0.33506 0.35091 0.35482 0.36135
8698	Alpha virt. eigenvalues -- 0.37192 0.37265 0.37497 0.38733 0.39667
8699	Alpha virt. eigenvalues -- 0.40396 0.41764 0.43683 0.45303 0.46083
8700	Alpha virt. eigenvalues -- 0.47142 0.47217 0.49504 0.50123 0.50792
8701	Alpha virt. eigenvalues -- 0.51877 0.53223 0.53833 0.56498 0.56911
8702	Alpha virt. eigenvalues -- 0.59941 0.61736 0.62938 0.65539 0.68811
8703	Alpha virt. eigenvalues -- 0.69441 0.69873 0.73496 0.77417 0.78030
8704	Alpha virt. eigenvalues -- 0.80361 0.80964 0.82217 0.83635 0.83735
8705	Alpha virt. eigenvalues -- 0.85171 0.85957 0.88697 0.90392 0.94599
8706	Alpha virt. eigenvalues -- 0.95416 0.95997 0.98565 0.98869 1.00150
8707	Alpha virt. eigenvalues -- 1.02865 1.05443 1.06012 1.06628 1.07959
8708	Alpha virt. eigenvalues -- 1.09215 1.09731 1.10680 1.13125 1.14552
8709	Alpha virt. eigenvalues -- 1.15439 1.16742 1.17045 1.18055 1.19530
8710	Alpha virt. eigenvalues -- 1.20642 1.21978 1.22565 1.25392 1.26202
8711	Alpha virt. eigenvalues -- 1.27906 1.31192 1.31432 1.32168 1.32371
8712	Alpha virt. eigenvalues -- 1.35589 1.37286 1.43615 1.43788 1.44845
8713	Alpha virt. eigenvalues -- 1.46703 1.50581 1.53187 1.56603 1.60802
8714	Alpha virt. eigenvalues -- 1.69292 1.69450 1.77133 1.78465 1.84196
8715	Alpha virt. eigenvalues -- 1.85201 1.89609 1.90914 1.93422 1.98706
8716	Alpha virt. eigenvalues -- 2.00150 2.01366 2.02858 2.07456 2.10330
8717	Alpha virt. eigenvalues -- 2.13794 2.14979 2.16424 2.19650 2.22449
8718	Alpha virt. eigenvalues -- 2.23592 2.26408 2.27801 2.29683 2.30480
8719	Alpha virt. eigenvalues -- 2.32241 2.33714 2.37241 2.38046 2.41671
8720	Alpha virt. eigenvalues -- 2.42353 2.43399 2.47613 2.48430 2.49820
8721	Alpha virt. eigenvalues -- 2.50301 2.54012 2.56021 2.56955 2.57658
8722	Alpha virt. eigenvalues -- 2.62041 2.63039 2.64387 2.68035 2.69171
8723	Alpha virt. eigenvalues -- 2.70541 2.71465 2.74632 2.80153 2.80404
8724	Alpha virt. eigenvalues -- 2.80938 2.82434 2.82498 2.85057 2.88310
8725	Alpha virt. eigenvalues -- 2.88569 2.90581 2.92131 2.92585 2.94419
8726	Alpha virt. eigenvalues -- 2.94439 2.98439 3.00867 3.01514 3.05078
8727	Alpha virt. eigenvalues -- 3.07228 3.08597 3.09635 3.13236 3.14289
8728	Alpha virt. eigenvalues -- 3.14939 3.19253 3.19878 3.22312 3.25446
8729	Alpha virt. eigenvalues -- 3.26018 3.28271 3.31351 3.31581 3.33876
8730	Alpha virt. eigenvalues -- 3.35927 3.38895 3.39479 3.39955 3.45820
8731	Alpha virt. eigenvalues -- 3.46798 3.51369 3.52318 3.52935 3.54103
8732	Alpha virt. eigenvalues -- 3.58284 3.63371 3.69941 3.73583 3.77787
8733	Alpha virt. eigenvalues -- 3.78922 3.79437 3.85495 3.87092 3.89541
8734	Alpha virt. eigenvalues -- 3.96227 3.96462 3.99913 4.03601 4.07552
8735	Alpha virt. eigenvalues -- 4.11809 4.14877 4.16803 4.28975 4.29199
8736	Alpha virt. eigenvalues -- 4.31371 4.37416 4.39378 4.45958 4.53096
8737	Alpha virt. eigenvalues -- 4.70335 5.03440 5.07567 5.16533 5.34671
8738	Alpha virt. eigenvalues -- 5.39258 5.40973 5.48856 5.57346 5.71004
8739	Alpha virt. eigenvalues -- 5.73087 5.80222 5.80641 5.81012 5.82291
8740	Alpha virt. eigenvalues -- 5.82542 5.85157 5.88943 5.91150 5.93637
8741	Alpha virt. eigenvalues -- 5.93711 5.96937 6.00476 6.06831 6.11255
8742	Alpha virt. eigenvalues -- 6.15500 6.16376 6.19347 6.22215 6.23273
8743	Alpha virt. eigenvalues -- 6.24935 6.30945 6.34714 6.34836 6.36568
8744	Alpha virt. eigenvalues -- 6.44417 6.48432 6.49801 6.53106 6.54575
8745	Alpha virt. eigenvalues -- 6.58447 6.59693 6.61020 6.66156 6.71706
8746	Alpha virt. eigenvalues -- 6.72195 6.77432 6.83419 6.85544 6.86094
8747	Alpha virt. eigenvalues -- 6.91978 6.94031 6.97670 7.06373 7.06761
8748	Alpha virt. eigenvalues -- 7.11688 7.14446 7.17125 7.22785 7.24286
8749	Alpha virt. eigenvalues -- 7.24500 7.32306 7.36826 7.37177 7.44773
8750	Alpha virt. eigenvalues -- 7.45731 7.47710 7.47943 7.50733 7.56341
8751	Alpha virt. eigenvalues -- 7.57910 7.59881 7.60320 7.64946 7.73998
8752	Alpha virt. eigenvalues -- 7.75061 7.76937 7.77343 7.78820 7.85358
8753	Alpha virt. eigenvalues -- 7.91690 7.92242 7.94380 7.96746 8.00914
8754	Alpha virt. eigenvalues -- 8.01030 8.01993 8.03349 8.05045 8.06704
8755	Alpha virt. eigenvalues -- 8.07220 8.09573 8.13924 8.16709 8.19946
8756	Alpha virt. eigenvalues -- 8.20368 8.23228 8.23974 8.27780 8.30414
8757	Alpha virt. eigenvalues -- 8.32209 8.34247 8.38226 8.41394 8.42929
8758	Alpha virt. eigenvalues -- 8.45363 8.46127 8.50859 8.52125 8.54771
8759	Alpha virt. eigenvalues -- 8.55895 8.59331 8.61296 8.67140 8.69986
8760	Alpha virt. eigenvalues -- 8.70611 8.76729 8.82916 8.84061 8.85917
8761	Alpha virt. eigenvalues -- 8.86749 8.88105 8.89564 8.89787 8.93153
8762	Alpha virt. eigenvalues -- 8.95778 8.96909 9.01100 9.08583 9.09429
8763	Alpha virt. eigenvalues -- 9.14710 9.15852 9.36645 9.40261 9.43626
8764	Alpha virt. eigenvalues -- 9.53152 9.65997 9.70577 9.71743 9.76947
8765	Alpha virt. eigenvalues -- 9.78694 9.88974 9.89786 9.93624 9.95739
8766	Alpha virt. eigenvalues -- 10.03296 10.07475 10.24940 10.39649 10.40582
8767	Alpha virt. eigenvalues -- 10.47837 10.56291 10.65598 10.70940 10.92210
8768	Alpha virt. eigenvalues -- 11.27462 11.39759 11.67689 11.77337 11.77617
8769	Alpha virt. eigenvalues -- 11.91263 12.02390 12.15280 13.31058 14.64376
8770	Alpha virt. eigenvalues -- 15.14939 24.72503 28.74029 29.02039 29.10875
8771	Alpha virt. eigenvalues -- 29.17014 38.27949 84.14566 148.08787 197.59657
8772	Alpha virt. eigenvalues -- 451.16182
8773	Condensed to atoms (all electrons):
8774	1 2 3 4 5 6
8775	1 S 15.603822 0.316401 0.353856 -0.005052 -0.000507 -0.000627
8776	2 H 0.316401 0.493354 -0.008780 0.058098 -0.005396 -0.005750
8777	3 H 0.353856 -0.008780 0.593920 0.006059 -0.000165 -0.000177
8778	4 N -0.005052 0.058098 0.006059 6.652152 0.300923 0.299436
8779	5 H -0.000507 -0.005396 -0.000165 0.300923 0.575135 0.006093
8780	6 H -0.000627 -0.005750 -0.000177 0.299436 0.006093 0.578465
8781	7 C 0.003507 -0.012487 -0.001020 0.271735 -0.041566 -0.041521
8782	8 H 0.000280 0.001996 0.000024 -0.054424 0.003020 0.002284
8783	9 H 0.001037 -0.000185 0.000074 -0.054222 -0.013982 -0.001163
8784	10 H 0.001039 -0.000148 0.000072 -0.054266 -0.001325 -0.013977
8785	7 8 9 10
8786	1 S 0.003507 0.000280 0.001037 0.001039
8787	2 H -0.012487 0.001996 -0.000185 -0.000148
8788	3 H -0.001020 0.000024 0.000074 0.000072
8789	4 N 0.271735 -0.054424 -0.054222 -0.054266
8790	5 H -0.041566 0.003020 -0.013982 -0.001325
8791	6 H -0.041521 0.002284 -0.001163 -0.013977
8792	7 C 4.610993 0.395905 0.416302 0.415609
8793	8 H 0.395905 0.646774 -0.017228 -0.016966
8794	9 H 0.416302 -0.017228 0.632851 -0.013613
8795	10 H 0.415609 -0.016966 -0.013613 0.634134
8796	Mulliken charges:
8797	1
8798	1 S -0.273756
8799	2 H 0.162897
8800	3 H 0.056137
8801	4 N -0.420438
8802	5 H 0.177771
8803	6 H 0.176938
8804	7 C -0.017456
8805	8 H 0.038335
8806	9 H 0.050129
8807	10 H 0.049443
8808	Sum of Mulliken charges = -0.00000
8809	Mulliken charges with hydrogens summed into heavy atoms:
8810	1
8811	1 S -0.054722
8812	4 N -0.065729
8813	7 C 0.120451
8814	APT charges:
8815	1
8816	1 S -0.270237
8817	2 H 0.275493
8818	3 H 0.036167
8819	4 N -0.504859
8820	5 H 0.123082
8821	6 H 0.123431
8822	7 C 0.297766
8823	8 H -0.065662
8824	9 H -0.007602
8825	10 H -0.007579
8826	Sum of APT charges = 0.00000
8827	APT charges with hydrogens summed into heavy atoms:
8828	1
8829	1 S 0.041423
8830	4 N -0.258346
8831	7 C 0.216923
8832	Electronic spatial extent (au): <R**2>= 547.5068
8833	Charge= -0.0000 electrons
8834	Dipole moment (field-independent basis, Debye):
8835	X= 2.5572 Y= -1.6423 Z= -0.0062 Tot= 3.0391
8836	Quadrupole moment (field-independent basis, Debye-Ang):
8837	XX= -27.3999 YY= -26.1110 ZZ= -29.5775
8838	XY= 0.2507 XZ= -0.0146 YZ= 0.0055
8839	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
8840	XX= 0.2962 YY= 1.5852 ZZ= -1.8814
8841	XY= 0.2507 XZ= -0.0146 YZ= 0.0055
8842	Octapole moment (field-independent basis, Debye-Ang**2):
8843	XXX= 15.4152 YYY= 5.8232 ZZZ= 0.0116 XYY= 2.8535
8844	XXY= -5.7374 XXZ= 0.0519 XZZ= 6.7172 YZZ= -5.4235
8845	YYZ= 0.0484 XYZ= -0.0472
8846	Hexadecapole moment (field-independent basis, Debye-Ang**3):
8847	XXXX= -243.0351 YYYY= -421.3220 ZZZZ= -51.2098 XXXY= 115.8772
8848	XXXZ= -0.0252 YYYX= 113.5327 YYYZ= 0.0978 ZZZX= -0.0317
8849	ZZZY= 0.0316 XXYY= -118.6706 XXZZ= -48.0469 YYZZ= -88.5680
8850	XXYZ= 0.0374 YYXZ= -0.0606 ZZXY= 41.4404
8851	N-N= 1.020430632597D+02 E-N=-1.377088265044D+03 KE= 4.941816775641D+02
8852	Exact polarizability: 54.039 -5.366 58.991 0.013 -0.013 48.330
8853	Approx polarizability: 73.940 -2.917 76.520 -0.011 0.003 67.520
8854	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
8855	-------------------------------------------------------------------
8856	Center Atomic Forces (Hartrees/Bohr)
8857	Number Number X Y Z
8858	-------------------------------------------------------------------
8859	1 16 0.000011229 -0.000007690 -0.000075915
8860	2 1 -0.000012301 0.000008144 0.000169149
8861	3 1 0.000000255 0.000000187 -0.000002300
8862	4 7 0.000004689 -0.000000537 -0.000144567
8863	5 1 -0.000041783 0.000030685 0.000015303
8864	6 1 0.000038149 -0.000030688 0.000021813
8865	7 6 -0.000000209 0.000000127 0.000000265
8866	8 1 0.000000129 -0.000000151 0.000000608
8867	9 1 0.000010661 0.000003965 0.000007794
8868	10 1 -0.000010820 -0.000004044 0.000007851
8869	-------------------------------------------------------------------
8870	Cartesian Forces: Max 0.000169149 RMS 0.000045418
8871	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
8872	Re-enter D2Numr: normal mode 7 step-down number 1
8873	Basis read from rwf: (5D, 7F)
8874	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
8875	18 alpha electrons 18 beta electrons
8876	nuclear repulsion energy 102.0336707081 Hartrees.
8877	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
8878	Integral buffers will be 131072 words long.
8879	Raffenetti 2 integral format.
8880	Two-electron integral symmetry is turned off.
8881	Nuclear repulsion after empirical dispersion term = 102.0295186023 Hartrees.
8882	One-electron integrals computed using PRISM.
8883	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
8884	NBsUse= 434 1.00D-06 EigRej= 8.23D-07 NBFU= 434
8885	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
8886	B after Tr= 0.000150 -0.000344 -0.000000
8887	Rot= 1.000000 -0.000000 0.000000 0.000026 Ang= 0.00 deg.
8888	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
8889	Requested convergence on MAX density matrix=1.00D-06.
8890	Requested convergence on energy=1.00D-06.
8891	No special actions if energy rises.
8892	SCF Done: E(RB3LYP) = -495.361853205 A.U. after 7 cycles
8893	NFock= 7 Conv=0.35D-08 -V/T= 2.0024
8894	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
8895	Range of M.O.s used for correlation: 1 434
8896	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
8897	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
8898
8899	**** Warning!!: The largest alpha MO coefficient is 0.44457754D+02
8900
8901	Symmetrizing basis deriv contribution to polar:
8902	IMax=3 JMax=2 DiffMx= 0.00D+00
8903	G2DrvN: will do 11 centers at a time, making 1 passes.
8904	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
8905	End of G2Drv F.D. properties file 721 does not exist.
8906	End of G2Drv F.D. properties file 722 does not exist.
8907	End of G2Drv F.D. properties file 788 does not exist.
8908	IDoAtm=1111111111
8909	Differentiating once with respect to electric field.
8910	with respect to dipole field.
8911	Differentiating once with respect to nuclear coordinates.
8912	CalDSu exits because no D1Ps are significant.
8913	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
8914	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
8915	AX will form 30 AO Fock derivatives at one time.
8916	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.54D+00 6.90D-01.
8917	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.68D-02.
8918	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.24D-03.
8919	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.47D-04.
8920	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.70D-09 6.73D-06.
8921	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.84D-12 1.98D-07.
8922	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-15 7.71D-09.
8923	InvSVY: IOpt=1 It= 1 EMax= 2.66D-15
8924	Solved reduced A of dimension 177 with 33 vectors.
8925	Isotropic polarizability for W= 0.000000 53.77 Bohr**3.
8926	End of Minotr F.D. properties file 721 does not exist.
8927	End of Minotr F.D. properties file 722 does not exist.
8928	End of Minotr F.D. properties file 788 does not exist.
8929
8930	**********************************************************************
8931
8932	Population analysis using the SCF density.
8933
8934	**********************************************************************
8935
8936	Alpha occ. eigenvalues -- -88.83201 -14.31922 -10.20182 -7.91453 -5.87740
8937	Alpha occ. eigenvalues -- -5.87434 -5.86954 -0.89694 -0.71710 -0.67852
8938	Alpha occ. eigenvalues -- -0.51253 -0.46354 -0.43143 -0.41154 -0.38715
8939	Alpha occ. eigenvalues -- -0.34805 -0.26271 -0.24360
8940	Alpha virt. eigenvalues -- -0.01361 0.01103 0.01254 0.03072 0.03132
8941	Alpha virt. eigenvalues -- 0.04477 0.05570 0.05999 0.08131 0.08559
8942	Alpha virt. eigenvalues -- 0.09867 0.09944 0.10679 0.11812 0.13131
8943	Alpha virt. eigenvalues -- 0.14257 0.14764 0.14983 0.16163 0.17395
8944	Alpha virt. eigenvalues -- 0.18799 0.19302 0.19667 0.20487 0.20913
8945	Alpha virt. eigenvalues -- 0.21660 0.22709 0.24154 0.25731 0.25827
8946	Alpha virt. eigenvalues -- 0.26394 0.26687 0.27588 0.28350 0.28723
8947	Alpha virt. eigenvalues -- 0.29354 0.30005 0.30742 0.31109 0.31606
8948	Alpha virt. eigenvalues -- 0.31952 0.33518 0.35060 0.35494 0.36107
8949	Alpha virt. eigenvalues -- 0.37200 0.37264 0.37507 0.38725 0.39686
8950	Alpha virt. eigenvalues -- 0.40402 0.41763 0.43690 0.45305 0.46054
8951	Alpha virt. eigenvalues -- 0.47138 0.47251 0.49508 0.50128 0.50780
8952	Alpha virt. eigenvalues -- 0.51863 0.53202 0.53823 0.56493 0.56883
8953	Alpha virt. eigenvalues -- 0.59917 0.61688 0.62933 0.65562 0.68810
8954	Alpha virt. eigenvalues -- 0.69429 0.69908 0.73565 0.77374 0.78046
8955	Alpha virt. eigenvalues -- 0.80340 0.80932 0.82220 0.83604 0.83752
8956	Alpha virt. eigenvalues -- 0.85157 0.85982 0.88672 0.90417 0.94600
8957	Alpha virt. eigenvalues -- 0.95358 0.96003 0.98542 0.98877 1.00180
8958	Alpha virt. eigenvalues -- 1.02904 1.05464 1.05977 1.06616 1.07970
8959	Alpha virt. eigenvalues -- 1.09225 1.09700 1.10668 1.13075 1.14571
8960	Alpha virt. eigenvalues -- 1.15493 1.16608 1.17103 1.18061 1.19467
8961	Alpha virt. eigenvalues -- 1.20657 1.21988 1.22548 1.25370 1.26217
8962	Alpha virt. eigenvalues -- 1.27857 1.31195 1.31466 1.32198 1.32299
8963	Alpha virt. eigenvalues -- 1.35484 1.37388 1.43685 1.43755 1.44782
8964	Alpha virt. eigenvalues -- 1.46637 1.50625 1.53115 1.56539 1.60788
8965	Alpha virt. eigenvalues -- 1.69344 1.69501 1.77139 1.78505 1.84255
8966	Alpha virt. eigenvalues -- 1.85118 1.89558 1.90732 1.93363 1.98729
8967	Alpha virt. eigenvalues -- 2.00152 2.01385 2.02883 2.07399 2.10341
8968	Alpha virt. eigenvalues -- 2.13812 2.14980 2.16422 2.19613 2.22451
8969	Alpha virt. eigenvalues -- 2.23589 2.26403 2.27941 2.29777 2.30324
8970	Alpha virt. eigenvalues -- 2.32314 2.33517 2.37242 2.38142 2.41642
8971	Alpha virt. eigenvalues -- 2.42213 2.43413 2.47643 2.48334 2.49772
8972	Alpha virt. eigenvalues -- 2.49912 2.53969 2.55958 2.57081 2.57632
8973	Alpha virt. eigenvalues -- 2.62100 2.63042 2.64333 2.68041 2.69162
8974	Alpha virt. eigenvalues -- 2.70554 2.71501 2.74577 2.80137 2.80368
8975	Alpha virt. eigenvalues -- 2.80897 2.82371 2.82575 2.85037 2.88269
8976	Alpha virt. eigenvalues -- 2.88522 2.90504 2.92194 2.92587 2.94383
8977	Alpha virt. eigenvalues -- 2.94441 2.98404 3.00864 3.01591 3.05087
8978	Alpha virt. eigenvalues -- 3.07285 3.08523 3.09652 3.13713 3.14287
8979	Alpha virt. eigenvalues -- 3.14975 3.19479 3.19895 3.22304 3.25478
8980	Alpha virt. eigenvalues -- 3.26051 3.28300 3.31374 3.31620 3.33960
8981	Alpha virt. eigenvalues -- 3.35744 3.38961 3.39607 3.39912 3.45807
8982	Alpha virt. eigenvalues -- 3.46833 3.51288 3.52384 3.52803 3.54036
8983	Alpha virt. eigenvalues -- 3.58271 3.63292 3.69811 3.73607 3.77758
8984	Alpha virt. eigenvalues -- 3.78887 3.79566 3.85522 3.87033 3.89383
8985	Alpha virt. eigenvalues -- 3.96278 3.96306 3.99947 4.03534 4.07498
8986	Alpha virt. eigenvalues -- 4.11567 4.14871 4.16912 4.28788 4.29079
8987	Alpha virt. eigenvalues -- 4.31406 4.37169 4.39408 4.45940 4.53132
8988	Alpha virt. eigenvalues -- 4.70333 5.03350 5.07335 5.16603 5.34506
8989	Alpha virt. eigenvalues -- 5.39162 5.40857 5.48661 5.57513 5.70770
8990	Alpha virt. eigenvalues -- 5.73179 5.80202 5.80693 5.80995 5.82252
8991	Alpha virt. eigenvalues -- 5.82559 5.85156 5.88903 5.91244 5.93531
8992	Alpha virt. eigenvalues -- 5.93615 5.97088 6.00440 6.06848 6.10865
8993	Alpha virt. eigenvalues -- 6.15559 6.16460 6.19257 6.22262 6.23248
8994	Alpha virt. eigenvalues -- 6.24974 6.30968 6.34792 6.34855 6.36148
8995	Alpha virt. eigenvalues -- 6.44445 6.48423 6.49798 6.53004 6.54239
8996	Alpha virt. eigenvalues -- 6.58306 6.59610 6.61202 6.65878 6.71490
8997	Alpha virt. eigenvalues -- 6.72233 6.77641 6.83449 6.85641 6.86092
8998	Alpha virt. eigenvalues -- 6.92049 6.94021 6.97610 7.06209 7.06569
8999	Alpha virt. eigenvalues -- 7.11714 7.14175 7.16856 7.22401 7.24132
9000	Alpha virt. eigenvalues -- 7.24414 7.32272 7.36512 7.37056 7.44322
9001	Alpha virt. eigenvalues -- 7.45492 7.47865 7.48000 7.50720 7.56334
9002	Alpha virt. eigenvalues -- 7.58108 7.59954 7.60214 7.64924 7.74153
9003	Alpha virt. eigenvalues -- 7.75100 7.77219 7.77479 7.78773 7.85365
9004	Alpha virt. eigenvalues -- 7.91454 7.92253 7.94235 7.96724 8.00796
9005	Alpha virt. eigenvalues -- 8.00931 8.01904 8.03384 8.05158 8.06899
9006	Alpha virt. eigenvalues -- 8.07177 8.10042 8.14150 8.16609 8.20028
9007	Alpha virt. eigenvalues -- 8.20540 8.22920 8.23922 8.27781 8.30569
9008	Alpha virt. eigenvalues -- 8.32273 8.34414 8.38248 8.41437 8.42977
9009	Alpha virt. eigenvalues -- 8.45254 8.45953 8.50841 8.52148 8.54500
9010	Alpha virt. eigenvalues -- 8.56019 8.59267 8.61297 8.67047 8.69925
9011	Alpha virt. eigenvalues -- 8.70576 8.76734 8.83051 8.84070 8.85925
9012	Alpha virt. eigenvalues -- 8.86704 8.88051 8.89306 8.89853 8.93277
9013	Alpha virt. eigenvalues -- 8.95797 8.96939 9.01043 9.08931 9.09291
9014	Alpha virt. eigenvalues -- 9.14978 9.16158 9.36753 9.40163 9.43428
9015	Alpha virt. eigenvalues -- 9.53044 9.65794 9.70695 9.71814 9.77038
9016	Alpha virt. eigenvalues -- 9.79020 9.88924 9.89720 9.93346 9.95644
9017	Alpha virt. eigenvalues -- 10.03015 10.07492 10.24553 10.39514 10.40605
9018	Alpha virt. eigenvalues -- 10.47893 10.55983 10.65552 10.70988 10.91452
9019	Alpha virt. eigenvalues -- 11.27353 11.39040 11.67411 11.77206 11.77302
9020	Alpha virt. eigenvalues -- 11.90867 12.02449 12.15226 13.31042 14.64211
9021	Alpha virt. eigenvalues -- 15.14449 24.72529 28.74032 29.01929 29.10895
9022	Alpha virt. eigenvalues -- 29.17009 38.27588 84.14591 148.08677 197.59220
9023	Alpha virt. eigenvalues -- 451.16221
9024	Condensed to atoms (all electrons):
9025	1 2 3 4 5 6
9026	1 S 15.604063 0.316363 0.353865 -0.005316 -0.000534 -0.000534
9027	2 H 0.316363 0.492916 -0.008800 0.057504 -0.005845 -0.005845
9028	3 H 0.353865 -0.008800 0.593888 0.006114 -0.000197 -0.000197
9029	4 N -0.005316 0.057504 0.006114 6.661239 0.295883 0.295883
9030	5 H -0.000534 -0.005845 -0.000197 0.295883 0.580017 0.007680
9031	6 H -0.000534 -0.005845 -0.000197 0.295883 0.007680 0.580017
9032	7 C 0.003567 -0.012047 -0.000996 0.272411 -0.041672 -0.041672
9033	8 H 0.000282 0.001956 0.000024 -0.053848 0.001935 0.001935
9034	9 H 0.001060 -0.000136 0.000072 -0.054032 -0.014019 -0.001133
9035	10 H 0.001060 -0.000136 0.000072 -0.054032 -0.001133 -0.014019
9036	7 8 9 10
9037	1 S 0.003567 0.000282 0.001060 0.001060
9038	2 H -0.012047 0.001956 -0.000136 -0.000136
9039	3 H -0.000996 0.000024 0.000072 0.000072
9040	4 N 0.272411 -0.053848 -0.054032 -0.054032
9041	5 H -0.041672 0.001935 -0.014019 -0.001133
9042	6 H -0.041672 0.001935 -0.001133 -0.014019
9043	7 C 4.610330 0.396306 0.415996 0.415996
9044	8 H 0.396306 0.646805 -0.016800 -0.016800
9045	9 H 0.415996 -0.016800 0.632961 -0.013816
9046	10 H 0.415996 -0.016800 -0.013816 0.632961
9047	Mulliken charges:
9048	1
9049	1 S -0.273877
9050	2 H 0.164071
9051	3 H 0.056154
9052	4 N -0.421806
9053	5 H 0.177886
9054	6 H 0.177886
9055	7 C -0.018218
9056	8 H 0.038207
9057	9 H 0.049849
9058	10 H 0.049849
9059	Sum of Mulliken charges = -0.00000
9060	Mulliken charges with hydrogens summed into heavy atoms:
9061	1
9062	1 S -0.053652
9063	4 N -0.066035
9064	7 C 0.119686
9065	APT charges:
9066	1
9067	1 S -0.269933
9068	2 H 0.275243
9069	3 H 0.036165
9070	4 N -0.501623
9071	5 H 0.122152
9072	6 H 0.122152
9073	7 C 0.296120
9074	8 H -0.065308
9075	9 H -0.007483
9076	10 H -0.007483
9077	Sum of APT charges = 0.00000
9078	APT charges with hydrogens summed into heavy atoms:
9079	1
9080	1 S 0.041474
9081	4 N -0.257320
9082	7 C 0.215845
9083	Electronic spatial extent (au): <R**2>= 547.5678
9084	Charge= -0.0000 electrons
9085	Dipole moment (field-independent basis, Debye):
9086	X= 2.5605 Y= -1.6597 Z= -0.0000 Tot= 3.0513
9087	Quadrupole moment (field-independent basis, Debye-Ang):
9088	XX= -27.3817 YY= -26.0847 ZZ= -29.5848
9089	XY= 0.2119 XZ= -0.0000 YZ= 0.0000
9090	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
9091	XX= 0.3020 YY= 1.5990 ZZ= -1.9011
9092	XY= 0.2119 XZ= -0.0000 YZ= 0.0000
9093	Octapole moment (field-independent basis, Debye-Ang**2):
9094	XXX= 15.4813 YYY= 5.7965 ZZZ= 0.0000 XYY= 2.9145
9095	XXY= -5.8394 XXZ= 0.0000 XZZ= 6.7023 YZZ= -5.4316
9096	YYZ= -0.0000 XYZ= 0.0000
9097	Hexadecapole moment (field-independent basis, Debye-Ang**3):
9098	XXXX= -242.8618 YYYY= -421.3457 ZZZZ= -51.2148 XXXY= 115.6442
9099	XXXZ= 0.0000 YYYX= 113.4863 YYYZ= -0.0000 ZZZX= 0.0000
9100	ZZZY= 0.0000 XXYY= -118.5374 XXZZ= -48.0729 YYZZ= -88.5467
9101	XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4293
9102	N-N= 1.020295186023D+02 E-N=-1.377061423111D+03 KE= 4.941810474990D+02
9103	Exact polarizability: 54.025 -5.343 58.952 0.000 0.000 48.330
9104	Approx polarizability: 73.937 -2.894 76.479 -0.000 0.000 67.521
9105	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
9106	-------------------------------------------------------------------
9107	Center Atomic Forces (Hartrees/Bohr)
9108	Number Number X Y Z
9109	-------------------------------------------------------------------
9110	1 16 0.000018714 0.000014653 -0.000000000
9111	2 1 0.000000121 -0.000005159 -0.000000000
9112	3 1 -0.000022039 0.000013230 0.000000000
9113	4 7 0.000118812 -0.000822396 -0.000000000
9114	5 1 -0.000102362 0.000290230 0.000036120
9115	6 1 -0.000102362 0.000290230 -0.000036120
9116	7 6 0.000189733 0.000113591 -0.000000000
9117	8 1 -0.000106783 -0.000059601 0.000000000
9118	9 1 0.000003084 0.000082611 -0.000010075
9119	10 1 0.000003084 0.000082611 0.000010075
9120	-------------------------------------------------------------------
9121	Cartesian Forces: Max 0.000822396 RMS 0.000179022
9122	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
9123	Re-enter D2Numr: normal mode 8 step-up number 1
9124	Basis read from rwf: (5D, 7F)
9125	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
9126	18 alpha electrons 18 beta electrons
9127	nuclear repulsion energy 102.0608078940 Hartrees.
9128	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
9129	Integral buffers will be 131072 words long.
9130	Raffenetti 2 integral format.
9131	Two-electron integral symmetry is turned off.
9132	Nuclear repulsion after empirical dispersion term = 102.0566477298 Hartrees.
9133	One-electron integrals computed using PRISM.
9134	NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436
9135	NBsUse= 434 1.00D-06 EigRej= 8.33D-07 NBFU= 434
9136	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
9137	B after Tr= -0.000150 0.000344 0.000000
9138	Rot= 1.000000 0.000000 -0.000000 -0.000026 Ang= -0.00 deg.
9139	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
9140	Requested convergence on MAX density matrix=1.00D-06.
9141	Requested convergence on energy=1.00D-06.
9142	No special actions if energy rises.
9143	SCF Done: E(RB3LYP) = -495.361853273 A.U. after 7 cycles
9144	NFock= 7 Conv=0.36D-08 -V/T= 2.0024
9145	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
9146	Range of M.O.s used for correlation: 1 434
9147	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
9148	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
9149
9150	**** Warning!!: The largest alpha MO coefficient is 0.45096343D+02
9151
9152	Symmetrizing basis deriv contribution to polar:
9153	IMax=3 JMax=2 DiffMx= 0.00D+00
9154	G2DrvN: will do 11 centers at a time, making 1 passes.
9155	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
9156	End of G2Drv F.D. properties file 721 does not exist.
9157	End of G2Drv F.D. properties file 722 does not exist.
9158	End of G2Drv F.D. properties file 788 does not exist.
9159	IDoAtm=1111111111
9160	Differentiating once with respect to electric field.
9161	with respect to dipole field.
9162	Differentiating once with respect to nuclear coordinates.
9163	CalDSu exits because no D1Ps are significant.
9164	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
9165	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.28D+01 1.91D+00.
9166	AX will form 30 AO Fock derivatives at one time.
9167	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.56D+00 6.85D-01.
9168	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.58D-02.
9169	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.11D-04 4.26D-03.
9170	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.15D-06 1.46D-04.
9171	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.67D-09 6.90D-06.
9172	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.81D-12 2.02D-07.
9173	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.63D-15 7.90D-09.
9174	InvSVY: IOpt=1 It= 1 EMax= 6.22D-15
9175	Solved reduced A of dimension 177 with 33 vectors.
9176	Isotropic polarizability for W= 0.000000 53.80 Bohr**3.
9177	End of Minotr F.D. properties file 721 does not exist.
9178	End of Minotr F.D. properties file 722 does not exist.
9179	End of Minotr F.D. properties file 788 does not exist.
9180
9181	**********************************************************************
9182
9183	Population analysis using the SCF density.
9184
9185	**********************************************************************
9186
9187	Alpha occ. eigenvalues -- -88.83215 -14.31879 -10.20171 -7.91466 -5.87754
9188	Alpha occ. eigenvalues -- -5.87447 -5.86967 -0.89680 -0.71720 -0.67861
9189	Alpha occ. eigenvalues -- -0.51314 -0.46366 -0.43211 -0.41165 -0.38709
9190	Alpha occ. eigenvalues -- -0.34803 -0.26165 -0.24373
9191	Alpha virt. eigenvalues -- -0.01350 0.01103 0.01248 0.03061 0.03126
9192	Alpha virt. eigenvalues -- 0.04475 0.05579 0.06013 0.08116 0.08569
9193	Alpha virt. eigenvalues -- 0.09850 0.09971 0.10660 0.11817 0.13129
9194	Alpha virt. eigenvalues -- 0.14251 0.14754 0.14978 0.16176 0.17416
9195	Alpha virt. eigenvalues -- 0.18789 0.19283 0.19660 0.20500 0.20926
9196	Alpha virt. eigenvalues -- 0.21660 0.22702 0.24164 0.25725 0.25813
9197	Alpha virt. eigenvalues -- 0.26411 0.26762 0.27598 0.28350 0.28726
9198	Alpha virt. eigenvalues -- 0.29367 0.30007 0.30735 0.31096 0.31609
9199	Alpha virt. eigenvalues -- 0.31963 0.33494 0.35121 0.35470 0.36163
9200	Alpha virt. eigenvalues -- 0.37189 0.37262 0.37484 0.38742 0.39647
9201	Alpha virt. eigenvalues -- 0.40390 0.41762 0.43677 0.45297 0.46109
9202	Alpha virt. eigenvalues -- 0.47156 0.47178 0.49499 0.50121 0.50800
9203	Alpha virt. eigenvalues -- 0.51890 0.53251 0.53839 0.56505 0.56938
9204	Alpha virt. eigenvalues -- 0.59971 0.61788 0.62942 0.65517 0.68810
9205	Alpha virt. eigenvalues -- 0.69454 0.69839 0.73445 0.77449 0.78014
9206	Alpha virt. eigenvalues -- 0.80380 0.81007 0.82213 0.83667 0.83712
9207	Alpha virt. eigenvalues -- 0.85182 0.85933 0.88719 0.90366 0.94596
9208	Alpha virt. eigenvalues -- 0.95475 0.95996 0.98598 0.98845 1.00124
9209	Alpha virt. eigenvalues -- 1.02825 1.05420 1.06069 1.06640 1.07950
9210	Alpha virt. eigenvalues -- 1.09217 1.09746 1.10688 1.13166 1.14529
9211	Alpha virt. eigenvalues -- 1.15385 1.16886 1.16986 1.18043 1.19595
9212	Alpha virt. eigenvalues -- 1.20626 1.21969 1.22581 1.25411 1.26193
9213	Alpha virt. eigenvalues -- 1.27954 1.31193 1.31394 1.32138 1.32440
9214	Alpha virt. eigenvalues -- 1.35693 1.37185 1.43567 1.43793 1.44916
9215	Alpha virt. eigenvalues -- 1.46773 1.50558 1.53269 1.56659 1.60817
9216	Alpha virt. eigenvalues -- 1.69200 1.69405 1.77155 1.78426 1.84160
9217	Alpha virt. eigenvalues -- 1.85262 1.89656 1.91097 1.93489 1.98686
9218	Alpha virt. eigenvalues -- 2.00152 2.01341 2.02840 2.07515 2.10322
9219	Alpha virt. eigenvalues -- 2.13776 2.14963 2.16421 2.19692 2.22451
9220	Alpha virt. eigenvalues -- 2.23591 2.26418 2.27659 2.29572 2.30610
9221	Alpha virt. eigenvalues -- 2.32169 2.33922 2.37251 2.37949 2.41828
9222	Alpha virt. eigenvalues -- 2.42392 2.43376 2.47569 2.48495 2.49893
9223	Alpha virt. eigenvalues -- 2.50724 2.54050 2.56093 2.56843 2.57667
9224	Alpha virt. eigenvalues -- 2.61986 2.63042 2.64426 2.68025 2.69184
9225	Alpha virt. eigenvalues -- 2.70525 2.71429 2.74694 2.80167 2.80452
9226	Alpha virt. eigenvalues -- 2.80969 2.82342 2.82580 2.85070 2.88429
9227	Alpha virt. eigenvalues -- 2.88561 2.90638 2.92066 2.92581 2.94395
9228	Alpha virt. eigenvalues -- 2.94498 2.98478 3.00873 3.01431 3.05078
9229	Alpha virt. eigenvalues -- 3.07178 3.08652 3.09616 3.12766 3.14288
9230	Alpha virt. eigenvalues -- 3.14900 3.19020 3.19859 3.22316 3.25455
9231	Alpha virt. eigenvalues -- 3.25937 3.28236 3.31329 3.31538 3.33802
9232	Alpha virt. eigenvalues -- 3.36121 3.38857 3.39325 3.40001 3.45839
9233	Alpha virt. eigenvalues -- 3.46766 3.51447 3.52256 3.53062 3.54173
9234	Alpha virt. eigenvalues -- 3.58303 3.63454 3.70067 3.73557 3.77814
9235	Alpha virt. eigenvalues -- 3.78962 3.79304 3.85458 3.87147 3.89710
9236	Alpha virt. eigenvalues -- 3.96183 3.96626 3.99883 4.03708 4.07578
9237	Alpha virt. eigenvalues -- 4.12023 4.14872 4.16687 4.29169 4.29294
9238	Alpha virt. eigenvalues -- 4.31334 4.37706 4.39348 4.45972 4.53067
9239	Alpha virt. eigenvalues -- 4.70337 5.03528 5.07806 5.16443 5.34838
9240	Alpha virt. eigenvalues -- 5.39326 5.41101 5.49072 5.57173 5.71246
9241	Alpha virt. eigenvalues -- 5.72989 5.80240 5.80588 5.81027 5.82330
9242	Alpha virt. eigenvalues -- 5.82522 5.85158 5.88984 5.91051 5.93653
9243	Alpha virt. eigenvalues -- 5.93888 5.96773 6.00521 6.06816 6.11641
9244	Alpha virt. eigenvalues -- 6.15442 6.16297 6.19436 6.22171 6.23299
9245	Alpha virt. eigenvalues -- 6.24904 6.30907 6.34656 6.34785 6.36995
9246	Alpha virt. eigenvalues -- 6.44382 6.48442 6.49802 6.53195 6.54932
9247	Alpha virt. eigenvalues -- 6.58582 6.59786 6.60839 6.66425 6.71954
9248	Alpha virt. eigenvalues -- 6.72163 6.77223 6.83390 6.85461 6.86096
9249	Alpha virt. eigenvalues -- 6.91890 6.94049 6.97728 7.06526 7.06927
9250	Alpha virt. eigenvalues -- 7.11640 7.14710 7.17375 7.23105 7.24218
9251	Alpha virt. eigenvalues -- 7.24824 7.32349 7.37163 7.37291 7.45240
9252	Alpha virt. eigenvalues -- 7.45983 7.47442 7.48003 7.50769 7.56365
9253	Alpha virt. eigenvalues -- 7.57706 7.59825 7.60408 7.64961 7.73841
9254	Alpha virt. eigenvalues -- 7.75022 7.76672 7.77210 7.78873 7.85346
9255	Alpha virt. eigenvalues -- 7.91949 7.92170 7.94547 7.96770 8.01039
9256	Alpha virt. eigenvalues -- 8.01162 8.02077 8.03303 8.04949 8.06474
9257	Alpha virt. eigenvalues -- 8.07219 8.09173 8.13714 8.16802 8.19853
9258	Alpha virt. eigenvalues -- 8.20182 8.23487 8.24068 8.27790 8.30266
9259	Alpha virt. eigenvalues -- 8.32132 8.34070 8.38204 8.41350 8.42857
9260	Alpha virt. eigenvalues -- 8.45464 8.46309 8.50884 8.52108 8.55033
9261	Alpha virt. eigenvalues -- 8.55811 8.59418 8.61288 8.67230 8.70040
9262	Alpha virt. eigenvalues -- 8.70636 8.76717 8.82785 8.84052 8.85923
9263	Alpha virt. eigenvalues -- 8.86790 8.88157 8.89259 8.90243 8.93045
9264	Alpha virt. eigenvalues -- 8.95770 8.96864 9.01157 9.08180 9.09583
9265	Alpha virt. eigenvalues -- 9.14494 9.15510 9.36537 9.40354 9.43827
9266	Alpha virt. eigenvalues -- 9.53200 9.66191 9.70518 9.71650 9.76861
9267	Alpha virt. eigenvalues -- 9.78356 9.89015 9.89853 9.93881 9.95827
9268	Alpha virt. eigenvalues -- 10.03562 10.07454 10.25309 10.39779 10.40585
9269	Alpha virt. eigenvalues -- 10.47775 10.56601 10.65637 10.70910 10.92974
9270	Alpha virt. eigenvalues -- 11.27549 11.40474 11.67946 11.77436 11.77927
9271	Alpha virt. eigenvalues -- 11.91636 12.02316 12.15341 13.31072 14.64532
9272	Alpha virt. eigenvalues -- 15.15385 24.72487 28.74025 29.02145 29.10859
9273	Alpha virt. eigenvalues -- 29.17024 38.28296 84.14550 148.08891 197.60080
9274	Alpha virt. eigenvalues -- 451.16159
9275	Condensed to atoms (all electrons):
9276	1 2 3 4 5 6
9277	1 S 15.603591 0.316396 0.353863 -0.004796 -0.000597 -0.000597
9278	2 H 0.316396 0.493793 -0.008787 0.058719 -0.005281 -0.005281
9279	3 H 0.353863 -0.008787 0.593967 0.006001 -0.000144 -0.000144
9280	4 N -0.004796 0.058719 0.006001 6.643076 0.304411 0.304411
9281	5 H -0.000597 -0.005281 -0.000144 0.304411 0.573667 0.004540
9282	6 H -0.000597 -0.005281 -0.000144 0.304411 0.004540 0.573667
9283	7 C 0.003454 -0.012958 -0.001046 0.271126 -0.041466 -0.041466
9284	8 H 0.000278 0.002038 0.000023 -0.055006 0.003359 0.003359
9285	9 H 0.001017 -0.000200 0.000074 -0.054453 -0.013940 -0.001352
9286	10 H 0.001017 -0.000200 0.000074 -0.054453 -0.001352 -0.013940
9287	7 8 9 10
9288	1 S 0.003454 0.000278 0.001017 0.001017
9289	2 H -0.012958 0.002038 -0.000200 -0.000200
9290	3 H -0.001046 0.000023 0.000074 0.000074
9291	4 N 0.271126 -0.055006 -0.054453 -0.054453
9292	5 H -0.041466 0.003359 -0.013940 -0.001352
9293	6 H -0.041466 0.003359 -0.001352 -0.013940
9294	7 C 4.611736 0.395497 0.415918 0.415918
9295	8 H 0.395497 0.646782 -0.017402 -0.017402
9296	9 H 0.415918 -0.017402 0.634034 -0.013402
9297	10 H 0.415918 -0.017402 -0.013402 0.634034
9298	Mulliken charges:
9299	1
9300	1 S -0.273627
9301	2 H 0.161760
9302	3 H 0.056120
9303	4 N -0.419036
9304	5 H 0.176804
9305	6 H 0.176804
9306	7 C -0.016713
9307	8 H 0.038474
9308	9 H 0.049707
9309	10 H 0.049707
9310	Sum of Mulliken charges = -0.00000
9311	Mulliken charges with hydrogens summed into heavy atoms:
9312	1
9313	1 S -0.055747
9314	4 N -0.065428
9315	7 C 0.121175
9316	APT charges:
9317	1
9318	1 S -0.270554
9319	2 H 0.275761
9320	3 H 0.036171
9321	4 N -0.508100
9322	5 H 0.124356
9323	6 H 0.124356
9324	7 C 0.299427
9325	8 H -0.066016
9326	9 H -0.007701
9327	10 H -0.007701
9328	Sum of APT charges = 0.00000
9329	APT charges with hydrogens summed into heavy atoms:
9330	1
9331	1 S 0.041378
9332	4 N -0.259387
9333	7 C 0.218010
9334	Electronic spatial extent (au): <R**2>= 547.4462
9335	Charge= -0.0000 electrons
9336	Dipole moment (field-independent basis, Debye):
9337	X= 2.5538 Y= -1.6248 Z= 0.0000 Tot= 3.0268
9338	Quadrupole moment (field-independent basis, Debye-Ang):
9339	XX= -27.4185 YY= -26.1371 ZZ= -29.5707
9340	XY= 0.2896 XZ= 0.0000 YZ= -0.0000
9341	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
9342	XX= 0.2902 YY= 1.5717 ZZ= -1.8619
9343	XY= 0.2896 XZ= 0.0000 YZ= -0.0000
9344	Octapole moment (field-independent basis, Debye-Ang**2):
9345	XXX= 15.3466 YYY= 5.8505 ZZZ= -0.0000 XYY= 2.7923
9346	XXY= -5.6345 XXZ= -0.0000 XZZ= 6.7319 YZZ= -5.4155
9347	YYZ= 0.0000 XYZ= -0.0000
9348	Hexadecapole moment (field-independent basis, Debye-Ang**3):
9349	XXXX= -243.2129 YYYY= -421.2964 ZZZZ= -51.2050 XXXY= 116.1100
9350	XXXZ= -0.0000 YYYX= 113.5772 YYYZ= 0.0000 ZZZX= 0.0000
9351	ZZZY= -0.0000 XXYY= -118.8023 XXZZ= -48.0220 YYZZ= -88.5899
9352	XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4522
9353	N-N= 1.020566477298D+02 E-N=-1.377115104138D+03 KE= 4.941822554940D+02
9354	Exact polarizability: 54.052 -5.388 59.029 0.000 0.000 48.331
9355	Approx polarizability: 73.943 -2.941 76.562 0.000 -0.000 67.519
9356	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
9357	-------------------------------------------------------------------
9358	Center Atomic Forces (Hartrees/Bohr)
9359	Number Number X Y Z
9360	-------------------------------------------------------------------
9361	1 16 -0.000018206 -0.000015651 0.000000000
9362	2 1 -0.000001538 0.000006142 0.000000000
9363	3 1 0.000022319 -0.000012885 -0.000000000
9364	4 7 -0.000057897 0.000816075 0.000000000
9365	5 1 0.000076469 -0.000285790 -0.000059472
9366	6 1 0.000076469 -0.000285790 0.000059472
9367	7 6 -0.000196686 -0.000117691 0.000000000
9368	8 1 0.000105500 0.000062472 -0.000000000
9369	9 1 -0.000003215 -0.000083441 0.000009727
9370	10 1 -0.000003215 -0.000083441 -0.000009727
9371	-------------------------------------------------------------------
9372	Cartesian Forces: Max 0.000816075 RMS 0.000176488
9373	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
9374	Re-enter D2Numr: normal mode 8 step-down number 1
9375	Basis read from rwf: (5D, 7F)
9376	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
9377	18 alpha electrons 18 beta electrons
9378	nuclear repulsion energy 102.0472618399 Hartrees.
9379	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
9380	Integral buffers will be 131072 words long.
9381	Raffenetti 2 integral format.
9382	Two-electron integral symmetry is turned off.
9383	Nuclear repulsion after empirical dispersion term = 102.0431057646 Hartrees.
9384	One-electron integrals computed using PRISM.
9385	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
9386	NBsUse= 434 1.00D-06 EigRej= 8.30D-07 NBFU= 434
9387	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
9388	B after Tr= -0.000000 0.000000 -0.000204
9389	Rot= 1.000000 -0.000056 0.000027 0.000000 Ang= -0.01 deg.
9390	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
9391	Requested convergence on MAX density matrix=1.00D-06.
9392	Requested convergence on energy=1.00D-06.
9393	No special actions if energy rises.
9394	SCF Done: E(RB3LYP) = -495.361851597 A.U. after 6 cycles
9395	NFock= 6 Conv=0.34D-08 -V/T= 2.0024
9396	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
9397	Range of M.O.s used for correlation: 1 434
9398	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
9399	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
9400
9401	**** Warning!!: The largest alpha MO coefficient is 0.44554158D+02
9402
9403	Symmetrizing basis deriv contribution to polar:
9404	IMax=3 JMax=2 DiffMx= 0.00D+00
9405	G2DrvN: will do 11 centers at a time, making 1 passes.
9406	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
9407	End of G2Drv F.D. properties file 721 does not exist.
9408	End of G2Drv F.D. properties file 722 does not exist.
9409	End of G2Drv F.D. properties file 788 does not exist.
9410	IDoAtm=1111111111
9411	Differentiating once with respect to electric field.
9412	with respect to dipole field.
9413	Differentiating once with respect to nuclear coordinates.
9414	CalDSu exits because no D1Ps are significant.
9415	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
9416	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
9417	AX will form 30 AO Fock derivatives at one time.
9418	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01.
9419	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02.
9420	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03.
9421	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04.
9422	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.81D-06.
9423	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07.
9424	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.80D-09.
9425	InvSVY: IOpt=1 It= 1 EMax= 3.55D-15
9426	Solved reduced A of dimension 177 with 33 vectors.
9427	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
9428	End of Minotr F.D. properties file 721 does not exist.
9429	End of Minotr F.D. properties file 722 does not exist.
9430	End of Minotr F.D. properties file 788 does not exist.
9431
9432	**********************************************************************
9433
9434	Population analysis using the SCF density.
9435
9436	**********************************************************************
9437
9438	Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20177 -7.91460 -5.87747
9439	Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856
9440	Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712
9441	Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366
9442	Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130
9443	Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564
9444	Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130
9445	Alpha virt. eigenvalues -- 0.14254 0.14759 0.14980 0.16169 0.17405
9446	Alpha virt. eigenvalues -- 0.18794 0.19292 0.19664 0.20493 0.20920
9447	Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25820
9448	Alpha virt. eigenvalues -- 0.26403 0.26724 0.27593 0.28350 0.28724
9449	Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31607
9450	Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36136
9451	Alpha virt. eigenvalues -- 0.37192 0.37264 0.37496 0.38733 0.39667
9452	Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45303 0.46082
9453	Alpha virt. eigenvalues -- 0.47142 0.47219 0.49501 0.50126 0.50791
9454	Alpha virt. eigenvalues -- 0.51876 0.53224 0.53834 0.56499 0.56911
9455	Alpha virt. eigenvalues -- 0.59944 0.61737 0.62938 0.65539 0.68806
9456	Alpha virt. eigenvalues -- 0.69445 0.69875 0.73503 0.77412 0.78030
9457	Alpha virt. eigenvalues -- 0.80362 0.80968 0.82216 0.83632 0.83733
9458	Alpha virt. eigenvalues -- 0.85169 0.85959 0.88695 0.90392 0.94597
9459	Alpha virt. eigenvalues -- 0.95416 0.96000 0.98568 0.98869 1.00147
9460	Alpha virt. eigenvalues -- 1.02865 1.05445 1.06019 1.06630 1.07960
9461	Alpha virt. eigenvalues -- 1.09222 1.09724 1.10678 1.13121 1.14551
9462	Alpha virt. eigenvalues -- 1.15441 1.16747 1.17043 1.18053 1.19528
9463	Alpha virt. eigenvalues -- 1.20641 1.21972 1.22571 1.25390 1.26204
9464	Alpha virt. eigenvalues -- 1.27905 1.31192 1.31433 1.32162 1.32379
9465	Alpha virt. eigenvalues -- 1.35590 1.37285 1.43580 1.43820 1.44844
9466	Alpha virt. eigenvalues -- 1.46705 1.50584 1.53191 1.56603 1.60799
9467	Alpha virt. eigenvalues -- 1.69267 1.69477 1.77138 1.78465 1.84207
9468	Alpha virt. eigenvalues -- 1.85194 1.89605 1.90913 1.93426 1.98708
9469	Alpha virt. eigenvalues -- 2.00153 2.01363 2.02862 2.07459 2.10331
9470	Alpha virt. eigenvalues -- 2.13790 2.14975 2.16422 2.19650 2.22423
9471	Alpha virt. eigenvalues -- 2.23614 2.26416 2.27798 2.29684 2.30481
9472	Alpha virt. eigenvalues -- 2.32239 2.33713 2.37243 2.38045 2.41729
9473	Alpha virt. eigenvalues -- 2.42307 2.43396 2.47602 2.48437 2.49818
9474	Alpha virt. eigenvalues -- 2.50303 2.54013 2.56023 2.56952 2.57660
9475	Alpha virt. eigenvalues -- 2.62042 2.63041 2.64387 2.68033 2.69171
9476	Alpha virt. eigenvalues -- 2.70539 2.71467 2.74634 2.80154 2.80409
9477	Alpha virt. eigenvalues -- 2.80935 2.82386 2.82548 2.85054 2.88306
9478	Alpha virt. eigenvalues -- 2.88580 2.90572 2.92121 2.92590 2.94391
9479	Alpha virt. eigenvalues -- 2.94465 2.98418 3.00861 3.01545 3.05080
9480	Alpha virt. eigenvalues -- 3.07226 3.08600 3.09639 3.13234 3.14291
9481	Alpha virt. eigenvalues -- 3.14936 3.19253 3.19877 3.22309 3.25464
9482	Alpha virt. eigenvalues -- 3.25996 3.28268 3.31346 3.31586 3.33880
9483	Alpha virt. eigenvalues -- 3.35917 3.38904 3.39446 3.39981 3.45824
9484	Alpha virt. eigenvalues -- 3.46799 3.51355 3.52318 3.52945 3.54110
9485	Alpha virt. eigenvalues -- 3.58288 3.63373 3.69940 3.73582 3.77787
9486	Alpha virt. eigenvalues -- 3.78895 3.79463 3.85495 3.87092 3.89534
9487	Alpha virt. eigenvalues -- 3.96225 3.96469 3.99913 4.03628 4.07543
9488	Alpha virt. eigenvalues -- 4.11800 4.14869 4.16809 4.28988 4.29195
9489	Alpha virt. eigenvalues -- 4.31365 4.37409 4.39378 4.45958 4.53099
9490	Alpha virt. eigenvalues -- 4.70339 5.03443 5.07563 5.16532 5.34671
9491	Alpha virt. eigenvalues -- 5.39262 5.40971 5.48860 5.57353 5.71002
9492	Alpha virt. eigenvalues -- 5.73086 5.80221 5.80643 5.81009 5.82294
9493	Alpha virt. eigenvalues -- 5.82541 5.85157 5.88943 5.91143 5.93634
9494	Alpha virt. eigenvalues -- 5.93702 5.96949 6.00474 6.06830 6.11251
9495	Alpha virt. eigenvalues -- 6.15502 6.16378 6.19344 6.22216 6.23274
9496	Alpha virt. eigenvalues -- 6.24931 6.30941 6.34679 6.34866 6.36564
9497	Alpha virt. eigenvalues -- 6.44423 6.48433 6.49803 6.53101 6.54574
9498	Alpha virt. eigenvalues -- 6.58453 6.59693 6.61021 6.66160 6.71706
9499	Alpha virt. eigenvalues -- 6.72193 6.77430 6.83422 6.85547 6.86094
9500	Alpha virt. eigenvalues -- 6.91970 6.94036 6.97671 7.06370 7.06763
9501	Alpha virt. eigenvalues -- 7.11686 7.14433 7.17126 7.22768 7.24199
9502	Alpha virt. eigenvalues -- 7.24607 7.32311 7.36829 7.37174 7.44766
9503	Alpha virt. eigenvalues -- 7.45739 7.47712 7.47941 7.50727 7.56346
9504	Alpha virt. eigenvalues -- 7.57903 7.59879 7.60302 7.64946 7.73989
9505	Alpha virt. eigenvalues -- 7.75053 7.76944 7.77332 7.78840 7.85360
9506	Alpha virt. eigenvalues -- 7.91695 7.92234 7.94381 7.96745 8.00927
9507	Alpha virt. eigenvalues -- 8.01042 8.01989 8.03355 8.05057 8.06702
9508	Alpha virt. eigenvalues -- 8.07210 8.09571 8.13932 8.16710 8.19946
9509	Alpha virt. eigenvalues -- 8.20368 8.23233 8.23977 8.27779 8.30403
9510	Alpha virt. eigenvalues -- 8.32210 8.34248 8.38227 8.41393 8.42928
9511	Alpha virt. eigenvalues -- 8.45356 8.46127 8.50850 8.52123 8.54771
9512	Alpha virt. eigenvalues -- 8.55900 8.59328 8.61287 8.67133 8.69964
9513	Alpha virt. eigenvalues -- 8.70612 8.76747 8.82916 8.84061 8.85923
9514	Alpha virt. eigenvalues -- 8.86749 8.88107 8.89566 8.89788 8.93150
9515	Alpha virt. eigenvalues -- 8.95782 8.96896 9.01099 9.08534 9.09478
9516	Alpha virt. eigenvalues -- 9.14672 9.15903 9.36638 9.40263 9.43632
9517	Alpha virt. eigenvalues -- 9.53153 9.65984 9.70566 9.71752 9.76936
9518	Alpha virt. eigenvalues -- 9.78703 9.88968 9.89782 9.93620 9.95729
9519	Alpha virt. eigenvalues -- 10.03307 10.07474 10.24932 10.39646 10.40594
9520	Alpha virt. eigenvalues -- 10.47827 10.56281 10.65601 10.70949 10.92209
9521	Alpha virt. eigenvalues -- 11.27461 11.39761 11.67684 11.77310 11.77640
9522	Alpha virt. eigenvalues -- 11.91263 12.02388 12.15286 13.31051 14.64374
9523	Alpha virt. eigenvalues -- 15.14933 24.72508 28.74028 29.02036 29.10877
9524	Alpha virt. eigenvalues -- 29.17017 38.27945 84.14571 148.08782 197.59654
9525	Alpha virt. eigenvalues -- 451.16191
9526	Condensed to atoms (all electrons):
9527	1 2 3 4 5 6
9528	1 S 15.603827 0.316379 0.353865 -0.005053 -0.000588 -0.000545
9529	2 H 0.316379 0.493364 -0.008795 0.058143 -0.005738 -0.005405
9530	3 H 0.353865 -0.008795 0.593928 0.006060 -0.000178 -0.000164
9531	4 N -0.005053 0.058143 0.006060 6.652063 0.299849 0.300555
9532	5 H -0.000588 -0.005738 -0.000178 0.299849 0.576558 0.006082
9533	6 H -0.000545 -0.005405 -0.000164 0.300555 0.006082 0.576986
9534	7 C 0.003511 -0.012507 -0.001021 0.271699 -0.040896 -0.042185
9535	8 H 0.000280 0.001997 0.000023 -0.054421 0.002700 0.002611
9536	9 H 0.001044 -0.000136 0.000072 -0.053936 -0.013672 -0.001106
9537	10 H 0.001034 -0.000200 0.000073 -0.054562 -0.001377 -0.014288
9538	7 8 9 10
9539	1 S 0.003511 0.000280 0.001044 0.001034
9540	2 H -0.012507 0.001997 -0.000136 -0.000200
9541	3 H -0.001021 0.000023 0.000072 0.000073
9542	4 N 0.271699 -0.054421 -0.053936 -0.054562
9543	5 H -0.040896 0.002700 -0.013672 -0.001377
9544	6 H -0.042185 0.002611 -0.001106 -0.014288
9545	7 C 4.611067 0.395905 0.415747 0.416175
9546	8 H 0.395905 0.646776 -0.017287 -0.016919
9547	9 H 0.415747 -0.017287 0.632507 -0.013614
9548	10 H 0.416175 -0.016919 -0.013614 0.634494
9549	Mulliken charges:
9550	1
9551	1 S -0.273755
9552	2 H 0.162897
9553	3 H 0.056135
9554	4 N -0.420398
9555	5 H 0.177259
9556	6 H 0.177458
9557	7 C -0.017497
9558	8 H 0.038335
9559	9 H 0.050381
9560	10 H 0.049184
9561	Sum of Mulliken charges = -0.00000
9562	Mulliken charges with hydrogens summed into heavy atoms:
9563	1
9564	1 S -0.054722
9565	4 N -0.065681
9566	7 C 0.120404
9567	APT charges:
9568	1
9569	1 S -0.270248
9570	2 H 0.275506
9571	3 H 0.036168
9572	4 N -0.504862
9573	5 H 0.123407
9574	6 H 0.123105
9575	7 C 0.297770
9576	8 H -0.065663
9577	9 H -0.007379
9578	10 H -0.007803
9579	Sum of APT charges = 0.00000
9580	APT charges with hydrogens summed into heavy atoms:
9581	1
9582	1 S 0.041426
9583	4 N -0.258350
9584	7 C 0.216924
9585	Electronic spatial extent (au): <R**2>= 547.5069
9586	Charge= -0.0000 electrons
9587	Dipole moment (field-independent basis, Debye):
9588	X= 2.5572 Y= -1.6423 Z= -0.0009 Tot= 3.0392
9589	Quadrupole moment (field-independent basis, Debye-Ang):
9590	XX= -27.3999 YY= -26.1109 ZZ= -29.5777
9591	XY= 0.2508 XZ= -0.0045 YZ= 0.0105
9592	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
9593	XX= 0.2963 YY= 1.5853 ZZ= -1.8815
9594	XY= 0.2508 XZ= -0.0045 YZ= 0.0105
9595	Octapole moment (field-independent basis, Debye-Ang**2):
9596	XXX= 15.4148 YYY= 5.8234 ZZZ= -0.0020 XYY= 2.8533
9597	XXY= -5.7370 XXZ= 0.0052 XZZ= 6.7173 YZZ= -5.4237
9598	YYZ= -0.0117 XYZ= 0.0406
9599	Hexadecapole moment (field-independent basis, Debye-Ang**3):
9600	XXXX= -243.0352 YYYY= -421.3218 ZZZZ= -51.2100 XXXY= 115.8773
9601	XXXZ= 0.0340 YYYX= 113.5324 YYYZ= -0.0081 ZZZX= 0.0006
9602	ZZZY= -0.0002 XXYY= -118.6702 XXZZ= -48.0471 YYZZ= -88.5684
9603	XXYZ= 0.0456 YYXZ= -0.0647 ZZXY= 41.4405
9604	N-N= 1.020431057646D+02 E-N=-1.377088325057D+03 KE= 4.941816598440D+02
9605	Exact polarizability: 54.039 -5.365 58.991 0.002 0.004 48.330
9606	Approx polarizability: 73.940 -2.917 76.520 0.004 0.009 67.521
9607	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
9608	-------------------------------------------------------------------
9609	Center Atomic Forces (Hartrees/Bohr)
9610	Number Number X Y Z
9611	-------------------------------------------------------------------
9612	1 16 0.000000006 -0.000000315 0.000006802
9613	2 1 -0.000000190 0.000000059 -0.000020328
9614	3 1 0.000000121 0.000000219 -0.000000624
9615	4 7 0.000010873 0.000001466 -0.000067700
9616	5 1 -0.000122318 -0.000292233 0.000081526
9617	6 1 0.000114602 0.000293262 0.000095756
9618	7 6 -0.000006628 -0.000002983 -0.000484153
9619	8 1 -0.000000773 0.000001769 0.000179460
9620	9 1 0.000204752 0.000232747 0.000099585
9621	10 1 -0.000200446 -0.000233991 0.000109676
9622	-------------------------------------------------------------------
9623	Cartesian Forces: Max 0.000484153 RMS 0.000152765
9624	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
9625	Re-enter D2Numr: normal mode 9 step-up number 1
9626	Basis read from rwf: (5D, 7F)
9627	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
9628	18 alpha electrons 18 beta electrons
9629	nuclear repulsion energy 102.0472618717 Hartrees.
9630	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
9631	Integral buffers will be 131072 words long.
9632	Raffenetti 2 integral format.
9633	Two-electron integral symmetry is turned off.
9634	Nuclear repulsion after empirical dispersion term = 102.0431057964 Hartrees.
9635	One-electron integrals computed using PRISM.
9636	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
9637	NBsUse= 434 1.00D-06 EigRej= 8.30D-07 NBFU= 434
9638	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
9639	B after Tr= 0.000000 -0.000000 0.000204
9640	Rot= 1.000000 0.000056 -0.000027 0.000000 Ang= 0.01 deg.
9641	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
9642	Requested convergence on MAX density matrix=1.00D-06.
9643	Requested convergence on energy=1.00D-06.
9644	No special actions if energy rises.
9645	SCF Done: E(RB3LYP) = -495.361851597 A.U. after 6 cycles
9646	NFock= 6 Conv=0.34D-08 -V/T= 2.0024
9647	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
9648	Range of M.O.s used for correlation: 1 434
9649	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
9650	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
9651
9652	**** Warning!!: The largest alpha MO coefficient is 0.44554158D+02
9653
9654	Symmetrizing basis deriv contribution to polar:
9655	IMax=3 JMax=2 DiffMx= 0.00D+00
9656	G2DrvN: will do 11 centers at a time, making 1 passes.
9657	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
9658	End of G2Drv F.D. properties file 721 does not exist.
9659	End of G2Drv F.D. properties file 722 does not exist.
9660	End of G2Drv F.D. properties file 788 does not exist.
9661	IDoAtm=1111111111
9662	Differentiating once with respect to electric field.
9663	with respect to dipole field.
9664	Differentiating once with respect to nuclear coordinates.
9665	CalDSu exits because no D1Ps are significant.
9666	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
9667	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
9668	AX will form 30 AO Fock derivatives at one time.
9669	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01.
9670	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02.
9671	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03.
9672	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04.
9673	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.81D-06.
9674	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07.
9675	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.80D-09.
9676	InvSVY: IOpt=1 It= 1 EMax= 4.44D-15
9677	Solved reduced A of dimension 177 with 33 vectors.
9678	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
9679	End of Minotr F.D. properties file 721 does not exist.
9680	End of Minotr F.D. properties file 722 does not exist.
9681	End of Minotr F.D. properties file 788 does not exist.
9682
9683	**********************************************************************
9684
9685	Population analysis using the SCF density.
9686
9687	**********************************************************************
9688
9689	Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20177 -7.91460 -5.87747
9690	Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856
9691	Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712
9692	Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366
9693	Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130
9694	Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564
9695	Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130
9696	Alpha virt. eigenvalues -- 0.14254 0.14759 0.14980 0.16169 0.17405
9697	Alpha virt. eigenvalues -- 0.18794 0.19292 0.19664 0.20493 0.20920
9698	Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25820
9699	Alpha virt. eigenvalues -- 0.26403 0.26724 0.27593 0.28350 0.28724
9700	Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31607
9701	Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36136
9702	Alpha virt. eigenvalues -- 0.37192 0.37264 0.37496 0.38733 0.39667
9703	Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45303 0.46082
9704	Alpha virt. eigenvalues -- 0.47142 0.47219 0.49501 0.50126 0.50791
9705	Alpha virt. eigenvalues -- 0.51876 0.53224 0.53834 0.56499 0.56911
9706	Alpha virt. eigenvalues -- 0.59944 0.61737 0.62938 0.65539 0.68806
9707	Alpha virt. eigenvalues -- 0.69445 0.69875 0.73503 0.77412 0.78030
9708	Alpha virt. eigenvalues -- 0.80362 0.80968 0.82216 0.83632 0.83733
9709	Alpha virt. eigenvalues -- 0.85169 0.85959 0.88695 0.90392 0.94597
9710	Alpha virt. eigenvalues -- 0.95416 0.96000 0.98568 0.98869 1.00147
9711	Alpha virt. eigenvalues -- 1.02865 1.05445 1.06019 1.06630 1.07960
9712	Alpha virt. eigenvalues -- 1.09222 1.09724 1.10678 1.13121 1.14551
9713	Alpha virt. eigenvalues -- 1.15441 1.16747 1.17043 1.18053 1.19528
9714	Alpha virt. eigenvalues -- 1.20641 1.21972 1.22571 1.25390 1.26204
9715	Alpha virt. eigenvalues -- 1.27905 1.31192 1.31433 1.32162 1.32379
9716	Alpha virt. eigenvalues -- 1.35590 1.37285 1.43580 1.43820 1.44844
9717	Alpha virt. eigenvalues -- 1.46705 1.50584 1.53191 1.56603 1.60799
9718	Alpha virt. eigenvalues -- 1.69267 1.69477 1.77138 1.78465 1.84207
9719	Alpha virt. eigenvalues -- 1.85194 1.89605 1.90913 1.93426 1.98708
9720	Alpha virt. eigenvalues -- 2.00153 2.01363 2.02862 2.07459 2.10331
9721	Alpha virt. eigenvalues -- 2.13790 2.14975 2.16422 2.19650 2.22423
9722	Alpha virt. eigenvalues -- 2.23614 2.26416 2.27798 2.29684 2.30481
9723	Alpha virt. eigenvalues -- 2.32239 2.33713 2.37243 2.38045 2.41729
9724	Alpha virt. eigenvalues -- 2.42307 2.43396 2.47602 2.48437 2.49818
9725	Alpha virt. eigenvalues -- 2.50303 2.54013 2.56023 2.56952 2.57660
9726	Alpha virt. eigenvalues -- 2.62042 2.63041 2.64387 2.68033 2.69171
9727	Alpha virt. eigenvalues -- 2.70539 2.71467 2.74634 2.80154 2.80409
9728	Alpha virt. eigenvalues -- 2.80935 2.82386 2.82548 2.85054 2.88306
9729	Alpha virt. eigenvalues -- 2.88580 2.90572 2.92121 2.92590 2.94391
9730	Alpha virt. eigenvalues -- 2.94465 2.98418 3.00861 3.01545 3.05080
9731	Alpha virt. eigenvalues -- 3.07226 3.08600 3.09639 3.13234 3.14291
9732	Alpha virt. eigenvalues -- 3.14936 3.19253 3.19877 3.22309 3.25464
9733	Alpha virt. eigenvalues -- 3.25996 3.28268 3.31346 3.31586 3.33880
9734	Alpha virt. eigenvalues -- 3.35917 3.38904 3.39446 3.39981 3.45824
9735	Alpha virt. eigenvalues -- 3.46799 3.51355 3.52318 3.52945 3.54110
9736	Alpha virt. eigenvalues -- 3.58288 3.63373 3.69940 3.73582 3.77787
9737	Alpha virt. eigenvalues -- 3.78895 3.79463 3.85495 3.87092 3.89534
9738	Alpha virt. eigenvalues -- 3.96225 3.96469 3.99913 4.03628 4.07543
9739	Alpha virt. eigenvalues -- 4.11800 4.14869 4.16809 4.28988 4.29195
9740	Alpha virt. eigenvalues -- 4.31365 4.37409 4.39378 4.45958 4.53099
9741	Alpha virt. eigenvalues -- 4.70339 5.03443 5.07563 5.16532 5.34671
9742	Alpha virt. eigenvalues -- 5.39262 5.40971 5.48860 5.57353 5.71002
9743	Alpha virt. eigenvalues -- 5.73086 5.80221 5.80643 5.81009 5.82294
9744	Alpha virt. eigenvalues -- 5.82541 5.85157 5.88943 5.91143 5.93634
9745	Alpha virt. eigenvalues -- 5.93702 5.96949 6.00474 6.06830 6.11251
9746	Alpha virt. eigenvalues -- 6.15502 6.16378 6.19344 6.22216 6.23274
9747	Alpha virt. eigenvalues -- 6.24931 6.30941 6.34679 6.34866 6.36564
9748	Alpha virt. eigenvalues -- 6.44423 6.48433 6.49803 6.53101 6.54574
9749	Alpha virt. eigenvalues -- 6.58453 6.59693 6.61021 6.66160 6.71706
9750	Alpha virt. eigenvalues -- 6.72193 6.77430 6.83422 6.85547 6.86094
9751	Alpha virt. eigenvalues -- 6.91970 6.94036 6.97671 7.06370 7.06763
9752	Alpha virt. eigenvalues -- 7.11686 7.14433 7.17126 7.22768 7.24199
9753	Alpha virt. eigenvalues -- 7.24607 7.32311 7.36829 7.37174 7.44766
9754	Alpha virt. eigenvalues -- 7.45739 7.47712 7.47941 7.50727 7.56346
9755	Alpha virt. eigenvalues -- 7.57903 7.59879 7.60302 7.64946 7.73989
9756	Alpha virt. eigenvalues -- 7.75053 7.76944 7.77332 7.78840 7.85360
9757	Alpha virt. eigenvalues -- 7.91695 7.92234 7.94381 7.96745 8.00927
9758	Alpha virt. eigenvalues -- 8.01042 8.01989 8.03355 8.05057 8.06702
9759	Alpha virt. eigenvalues -- 8.07210 8.09571 8.13932 8.16710 8.19946
9760	Alpha virt. eigenvalues -- 8.20368 8.23233 8.23977 8.27779 8.30403
9761	Alpha virt. eigenvalues -- 8.32210 8.34248 8.38227 8.41393 8.42928
9762	Alpha virt. eigenvalues -- 8.45356 8.46127 8.50850 8.52123 8.54771
9763	Alpha virt. eigenvalues -- 8.55900 8.59328 8.61287 8.67133 8.69964
9764	Alpha virt. eigenvalues -- 8.70612 8.76747 8.82916 8.84061 8.85923
9765	Alpha virt. eigenvalues -- 8.86749 8.88107 8.89566 8.89788 8.93150
9766	Alpha virt. eigenvalues -- 8.95782 8.96896 9.01099 9.08534 9.09478
9767	Alpha virt. eigenvalues -- 9.14672 9.15903 9.36638 9.40263 9.43632
9768	Alpha virt. eigenvalues -- 9.53153 9.65984 9.70566 9.71752 9.76936
9769	Alpha virt. eigenvalues -- 9.78703 9.88968 9.89782 9.93620 9.95729
9770	Alpha virt. eigenvalues -- 10.03307 10.07474 10.24932 10.39646 10.40594
9771	Alpha virt. eigenvalues -- 10.47827 10.56281 10.65601 10.70949 10.92209
9772	Alpha virt. eigenvalues -- 11.27461 11.39761 11.67684 11.77310 11.77640
9773	Alpha virt. eigenvalues -- 11.91263 12.02388 12.15286 13.31051 14.64374
9774	Alpha virt. eigenvalues -- 15.14933 24.72508 28.74028 29.02036 29.10877
9775	Alpha virt. eigenvalues -- 29.17017 38.27945 84.14571 148.08782 197.59654
9776	Alpha virt. eigenvalues -- 451.16191
9777	Condensed to atoms (all electrons):
9778	1 2 3 4 5 6
9779	1 S 15.603827 0.316379 0.353865 -0.005053 -0.000545 -0.000588
9780	2 H 0.316379 0.493364 -0.008795 0.058143 -0.005405 -0.005738
9781	3 H 0.353865 -0.008795 0.593928 0.006060 -0.000164 -0.000178
9782	4 N -0.005053 0.058143 0.006060 6.652063 0.300555 0.299849
9783	5 H -0.000545 -0.005405 -0.000164 0.300555 0.576986 0.006082
9784	6 H -0.000588 -0.005738 -0.000178 0.299849 0.006082 0.576558
9785	7 C 0.003511 -0.012507 -0.001021 0.271699 -0.042185 -0.040896
9786	8 H 0.000280 0.001997 0.000023 -0.054421 0.002611 0.002700
9787	9 H 0.001034 -0.000200 0.000073 -0.054562 -0.014288 -0.001377
9788	10 H 0.001044 -0.000136 0.000072 -0.053936 -0.001106 -0.013672
9789	7 8 9 10
9790	1 S 0.003511 0.000280 0.001034 0.001044
9791	2 H -0.012507 0.001997 -0.000200 -0.000136
9792	3 H -0.001021 0.000023 0.000073 0.000072
9793	4 N 0.271699 -0.054421 -0.054562 -0.053936
9794	5 H -0.042185 0.002611 -0.014288 -0.001106
9795	6 H -0.040896 0.002700 -0.001377 -0.013672
9796	7 C 4.611067 0.395905 0.416175 0.415747
9797	8 H 0.395905 0.646776 -0.016919 -0.017287
9798	9 H 0.416175 -0.016919 0.634494 -0.013614
9799	10 H 0.415747 -0.017287 -0.013614 0.632507
9800	Mulliken charges:
9801	1
9802	1 S -0.273755
9803	2 H 0.162897
9804	3 H 0.056135
9805	4 N -0.420398
9806	5 H 0.177458
9807	6 H 0.177259
9808	7 C -0.017497
9809	8 H 0.038335
9810	9 H 0.049184
9811	10 H 0.050381
9812	Sum of Mulliken charges = -0.00000
9813	Mulliken charges with hydrogens summed into heavy atoms:
9814	1
9815	1 S -0.054722
9816	4 N -0.065681
9817	7 C 0.120404
9818	APT charges:
9819	1
9820	1 S -0.270248
9821	2 H 0.275506
9822	3 H 0.036168
9823	4 N -0.504862
9824	5 H 0.123104
9825	6 H 0.123407
9826	7 C 0.297770
9827	8 H -0.065663
9828	9 H -0.007803
9829	10 H -0.007379
9830	Sum of APT charges = 0.00000
9831	APT charges with hydrogens summed into heavy atoms:
9832	1
9833	1 S 0.041426
9834	4 N -0.258350
9835	7 C 0.216924
9836	Electronic spatial extent (au): <R**2>= 547.5069
9837	Charge= 0.0000 electrons
9838	Dipole moment (field-independent basis, Debye):
9839	X= 2.5572 Y= -1.6423 Z= 0.0009 Tot= 3.0392
9840	Quadrupole moment (field-independent basis, Debye-Ang):
9841	XX= -27.3999 YY= -26.1109 ZZ= -29.5777
9842	XY= 0.2508 XZ= 0.0045 YZ= -0.0105
9843	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
9844	XX= 0.2963 YY= 1.5853 ZZ= -1.8815
9845	XY= 0.2508 XZ= 0.0045 YZ= -0.0105
9846	Octapole moment (field-independent basis, Debye-Ang**2):
9847	XXX= 15.4148 YYY= 5.8234 ZZZ= 0.0020 XYY= 2.8533
9848	XXY= -5.7370 XXZ= -0.0052 XZZ= 6.7173 YZZ= -5.4237
9849	YYZ= 0.0117 XYZ= -0.0406
9850	Hexadecapole moment (field-independent basis, Debye-Ang**3):
9851	XXXX= -243.0352 YYYY= -421.3218 ZZZZ= -51.2100 XXXY= 115.8773
9852	XXXZ= -0.0340 YYYX= 113.5324 YYYZ= 0.0081 ZZZX= -0.0006
9853	ZZZY= 0.0002 XXYY= -118.6702 XXZZ= -48.0471 YYZZ= -88.5684
9854	XXYZ= -0.0456 YYXZ= 0.0647 ZZXY= 41.4405
9855	N-N= 1.020431057964D+02 E-N=-1.377088325123D+03 KE= 4.941816598477D+02
9856	Exact polarizability: 54.039 -5.365 58.991 -0.002 -0.004 48.330
9857	Approx polarizability: 73.940 -2.917 76.520 -0.004 -0.009 67.521
9858	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
9859	-------------------------------------------------------------------
9860	Center Atomic Forces (Hartrees/Bohr)
9861	Number Number X Y Z
9862	-------------------------------------------------------------------
9863	1 16 0.000000006 -0.000000315 -0.000006802
9864	2 1 -0.000000190 0.000000059 0.000020328
9865	3 1 0.000000121 0.000000219 0.000000624
9866	4 7 0.000010874 0.000001466 0.000067700
9867	5 1 0.000114602 0.000293262 -0.000095756
9868	6 1 -0.000122318 -0.000292233 -0.000081526
9869	7 6 -0.000006629 -0.000002984 0.000484153
9870	8 1 -0.000000774 0.000001769 -0.000179460
9871	9 1 -0.000200446 -0.000233991 -0.000109676
9872	10 1 0.000204752 0.000232747 -0.000099585
9873	-------------------------------------------------------------------
9874	Cartesian Forces: Max 0.000484153 RMS 0.000152765
9875	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
9876	Re-enter D2Numr: normal mode 9 step-down number 1
9877	Basis read from rwf: (5D, 7F)
9878	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
9879	18 alpha electrons 18 beta electrons
9880	nuclear repulsion energy 102.1008228396 Hartrees.
9881	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
9882	Integral buffers will be 131072 words long.
9883	Raffenetti 2 integral format.
9884	Two-electron integral symmetry is turned off.
9885	Nuclear repulsion after empirical dispersion term = 102.0966697490 Hartrees.
9886	One-electron integrals computed using PRISM.
9887	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
9888	NBsUse= 434 1.00D-06 EigRej= 8.25D-07 NBFU= 434
9889	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
9890	B after Tr= 0.000058 -0.000035 -0.000000
9891	Rot= 1.000000 -0.000000 0.000000 -0.000004 Ang= -0.00 deg.
9892	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
9893	Requested convergence on MAX density matrix=1.00D-06.
9894	Requested convergence on energy=1.00D-06.
9895	No special actions if energy rises.
9896	SCF Done: E(RB3LYP) = -495.361850644 A.U. after 7 cycles
9897	NFock= 7 Conv=0.22D-08 -V/T= 2.0024
9898	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
9899	Range of M.O.s used for correlation: 1 434
9900	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
9901	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
9902
9903	**** Warning!!: The largest alpha MO coefficient is 0.44657394D+02
9904
9905	Symmetrizing basis deriv contribution to polar:
9906	IMax=3 JMax=2 DiffMx= 0.00D+00
9907	G2DrvN: will do 11 centers at a time, making 1 passes.
9908	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
9909	End of G2Drv F.D. properties file 721 does not exist.
9910	End of G2Drv F.D. properties file 722 does not exist.
9911	End of G2Drv F.D. properties file 788 does not exist.
9912	IDoAtm=1111111111
9913	Differentiating once with respect to electric field.
9914	with respect to dipole field.
9915	Differentiating once with respect to nuclear coordinates.
9916	CalDSu exits because no D1Ps are significant.
9917	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
9918	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
9919	AX will form 30 AO Fock derivatives at one time.
9920	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.90D-01.
9921	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.64D-02.
9922	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.24D-03.
9923	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04.
9924	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.83D-06.
9925	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 1.99D-07.
9926	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-15 7.82D-09.
9927	InvSVY: IOpt=1 It= 1 EMax= 4.44D-15
9928	Solved reduced A of dimension 177 with 33 vectors.
9929	Isotropic polarizability for W= 0.000000 53.76 Bohr**3.
9930	End of Minotr F.D. properties file 721 does not exist.
9931	End of Minotr F.D. properties file 722 does not exist.
9932	End of Minotr F.D. properties file 788 does not exist.
9933
9934	**********************************************************************
9935
9936	Population analysis using the SCF density.
9937
9938	**********************************************************************
9939
9940	Alpha occ. eigenvalues -- -88.83211 -14.31886 -10.20146 -7.91463 -5.87750
9941	Alpha occ. eigenvalues -- -5.87444 -5.86963 -0.89775 -0.71718 -0.67835
9942	Alpha occ. eigenvalues -- -0.51326 -0.46401 -0.43212 -0.41164 -0.38680
9943	Alpha occ. eigenvalues -- -0.34806 -0.26207 -0.24369
9944	Alpha virt. eigenvalues -- -0.01357 0.01100 0.01261 0.03062 0.03128
9945	Alpha virt. eigenvalues -- 0.04478 0.05568 0.05998 0.08125 0.08567
9946	Alpha virt. eigenvalues -- 0.09856 0.09958 0.10670 0.11814 0.13135
9947	Alpha virt. eigenvalues -- 0.14266 0.14771 0.14988 0.16199 0.17411
9948	Alpha virt. eigenvalues -- 0.18802 0.19300 0.19678 0.20496 0.20924
9949	Alpha virt. eigenvalues -- 0.21679 0.22705 0.24159 0.25728 0.25805
9950	Alpha virt. eigenvalues -- 0.26409 0.26717 0.27613 0.28355 0.28725
9951	Alpha virt. eigenvalues -- 0.29421 0.30013 0.30743 0.31104 0.31608
9952	Alpha virt. eigenvalues -- 0.31963 0.33513 0.35095 0.35494 0.36129
9953	Alpha virt. eigenvalues -- 0.37196 0.37296 0.37500 0.38737 0.39679
9954	Alpha virt. eigenvalues -- 0.40404 0.41800 0.43686 0.45309 0.46099
9955	Alpha virt. eigenvalues -- 0.47156 0.47222 0.49479 0.50141 0.50790
9956	Alpha virt. eigenvalues -- 0.51895 0.53220 0.53826 0.56488 0.56891
9957	Alpha virt. eigenvalues -- 0.59949 0.61743 0.62954 0.65539 0.68805
9958	Alpha virt. eigenvalues -- 0.69491 0.69879 0.73494 0.77393 0.78023
9959	Alpha virt. eigenvalues -- 0.80360 0.80954 0.82239 0.83650 0.83755
9960	Alpha virt. eigenvalues -- 0.85185 0.86000 0.88733 0.90388 0.94620
9961	Alpha virt. eigenvalues -- 0.95432 0.96011 0.98582 0.98884 1.00179
9962	Alpha virt. eigenvalues -- 1.02910 1.05471 1.06002 1.06686 1.07960
9963	Alpha virt. eigenvalues -- 1.09228 1.09732 1.10676 1.13103 1.14555
9964	Alpha virt. eigenvalues -- 1.15450 1.16750 1.17082 1.18057 1.19524
9965	Alpha virt. eigenvalues -- 1.20641 1.21992 1.22577 1.25398 1.26238
9966	Alpha virt. eigenvalues -- 1.27918 1.31207 1.31470 1.32146 1.32380
9967	Alpha virt. eigenvalues -- 1.35565 1.37286 1.43649 1.43799 1.44859
9968	Alpha virt. eigenvalues -- 1.46706 1.50625 1.53216 1.56606 1.60860
9969	Alpha virt. eigenvalues -- 1.69368 1.69456 1.77181 1.78530 1.84216
9970	Alpha virt. eigenvalues -- 1.85166 1.89710 1.90832 1.93383 1.98712
9971	Alpha virt. eigenvalues -- 2.00213 2.01341 2.02868 2.07481 2.10350
9972	Alpha virt. eigenvalues -- 2.13786 2.15017 2.16397 2.19685 2.22521
9973	Alpha virt. eigenvalues -- 2.23561 2.26480 2.27835 2.29720 2.30512
9974	Alpha virt. eigenvalues -- 2.32330 2.33700 2.37277 2.38069 2.41734
9975	Alpha virt. eigenvalues -- 2.42353 2.43420 2.47704 2.48445 2.49824
9976	Alpha virt. eigenvalues -- 2.50330 2.54108 2.56051 2.57061 2.57681
9977	Alpha virt. eigenvalues -- 2.62069 2.63059 2.64352 2.68056 2.69209
9978	Alpha virt. eigenvalues -- 2.70561 2.71527 2.74598 2.80188 2.80442
9979	Alpha virt. eigenvalues -- 2.80978 2.82536 2.82554 2.85070 2.88353
9980	Alpha virt. eigenvalues -- 2.88604 2.90557 2.92180 2.92622 2.94450
9981	Alpha virt. eigenvalues -- 2.94475 2.98487 3.00885 3.01502 3.05123
9982	Alpha virt. eigenvalues -- 3.07247 3.08636 3.09697 3.13370 3.14284
9983	Alpha virt. eigenvalues -- 3.14982 3.19354 3.19876 3.22429 3.25571
9984	Alpha virt. eigenvalues -- 3.26039 3.28276 3.31359 3.31677 3.33922
9985	Alpha virt. eigenvalues -- 3.36016 3.38912 3.39549 3.40072 3.45811
9986	Alpha virt. eigenvalues -- 3.46835 3.51351 3.52427 3.53065 3.54194
9987	Alpha virt. eigenvalues -- 3.58296 3.63427 3.70072 3.73816 3.77820
9988	Alpha virt. eigenvalues -- 3.79098 3.79745 3.85707 3.87103 3.89601
9989	Alpha virt. eigenvalues -- 3.96326 3.96663 3.99963 4.03687 4.07546
9990	Alpha virt. eigenvalues -- 4.11814 4.14873 4.16916 4.29106 4.29234
9991	Alpha virt. eigenvalues -- 4.31388 4.37244 4.39360 4.45924 4.53136
9992	Alpha virt. eigenvalues -- 4.70071 5.03489 5.08377 5.16769 5.34810
9993	Alpha virt. eigenvalues -- 5.39355 5.40966 5.49119 5.57630 5.71045
9994	Alpha virt. eigenvalues -- 5.73064 5.80237 5.80805 5.81021 5.82329
9995	Alpha virt. eigenvalues -- 5.82549 5.85159 5.88938 5.91201 5.93668
9996	Alpha virt. eigenvalues -- 5.93831 5.97125 6.00540 6.06808 6.11403
9997	Alpha virt. eigenvalues -- 6.15527 6.16505 6.19570 6.22276 6.23267
9998	Alpha virt. eigenvalues -- 6.24927 6.31095 6.34745 6.34898 6.36678
9999	Alpha virt. eigenvalues -- 6.44532 6.48438 6.49816 6.53148 6.54598
10000	Alpha virt. eigenvalues -- 6.58481 6.59655 6.61085 6.66154 6.71735
10001	Alpha virt. eigenvalues -- 6.72316 6.77595 6.83574 6.85655 6.86090
10002	Alpha virt. eigenvalues -- 6.91992 6.94066 6.97673 7.06504 7.06807
10003	Alpha virt. eigenvalues -- 7.11806 7.14526 7.17289 7.23075 7.24464
10004	Alpha virt. eigenvalues -- 7.24561 7.32393 7.36896 7.37263 7.44762
10005	Alpha virt. eigenvalues -- 7.45871 7.48001 7.48100 7.50859 7.56411
10006	Alpha virt. eigenvalues -- 7.57935 7.59894 7.60326 7.65050 7.74133
10007	Alpha virt. eigenvalues -- 7.75273 7.77098 7.77474 7.78900 7.85487
10008	Alpha virt. eigenvalues -- 7.91770 7.92284 7.94343 7.96761 8.01062
10009	Alpha virt. eigenvalues -- 8.01110 8.02007 8.03390 8.05108 8.06741
10010	Alpha virt. eigenvalues -- 8.07225 8.09676 8.14002 8.16793 8.20073
10011	Alpha virt. eigenvalues -- 8.20490 8.23117 8.23953 8.27811 8.30499
10012	Alpha virt. eigenvalues -- 8.32291 8.34463 8.38228 8.41514 8.43025
10013	Alpha virt. eigenvalues -- 8.45398 8.46209 8.50932 8.52158 8.54829
10014	Alpha virt. eigenvalues -- 8.56016 8.59548 8.61331 8.67220 8.70030
10015	Alpha virt. eigenvalues -- 8.70755 8.76917 8.83133 8.84062 8.85956
10016	Alpha virt. eigenvalues -- 8.86753 8.88159 8.89650 8.89862 8.93314
10017	Alpha virt. eigenvalues -- 8.95844 8.96966 9.01128 9.08927 9.09519
10018	Alpha virt. eigenvalues -- 9.14990 9.16288 9.36950 9.40473 9.43970
10019	Alpha virt. eigenvalues -- 9.53171 9.66325 9.70757 9.71863 9.77006
10020	Alpha virt. eigenvalues -- 9.79092 9.89096 9.89899 9.93653 9.95955
10021	Alpha virt. eigenvalues -- 10.03830 10.07605 10.25448 10.40041 10.40638
10022	Alpha virt. eigenvalues -- 10.48236 10.56494 10.66489 10.70966 10.93068
10023	Alpha virt. eigenvalues -- 11.27689 11.39937 11.67864 11.77413 11.77980
10024	Alpha virt. eigenvalues -- 11.91259 12.02598 12.15522 13.31137 14.64411
10025	Alpha virt. eigenvalues -- 15.15030 24.72504 28.74025 29.02231 29.10875
10026	Alpha virt. eigenvalues -- 29.17015 38.28332 84.14567 148.08993 197.60111
10027	Alpha virt. eigenvalues -- 451.16187
10028	Condensed to atoms (all electrons):
10029	1 2 3 4 5 6
10030	1 S 15.603649 0.316466 0.353841 -0.005112 -0.000546 -0.000546
10031	2 H 0.316466 0.493386 -0.008792 0.057982 -0.005595 -0.005595
10032	3 H 0.353841 -0.008792 0.593920 0.006080 -0.000174 -0.000174
10033	4 N -0.005112 0.057982 0.006080 6.654956 0.300199 0.300199
10034	5 H -0.000546 -0.005595 -0.000174 0.300199 0.577132 0.006168
10035	6 H -0.000546 -0.005595 -0.000174 0.300199 0.006168 0.577132
10036	7 C 0.003486 -0.012429 -0.001025 0.270116 -0.041865 -0.041865
10037	8 H 0.000280 0.001985 0.000024 -0.054811 0.002377 0.002377
10038	9 H 0.001039 -0.000200 0.000071 -0.054604 -0.014195 -0.001192
10039	10 H 0.001039 -0.000200 0.000071 -0.054604 -0.001192 -0.014195
10040	7 8 9 10
10041	1 S 0.003486 0.000280 0.001039 0.001039
10042	2 H -0.012429 0.001985 -0.000200 -0.000200
10043	3 H -0.001025 0.000024 0.000071 0.000071
10044	4 N 0.270116 -0.054811 -0.054604 -0.054604
10045	5 H -0.041865 0.002377 -0.014195 -0.001192
10046	6 H -0.041865 0.002377 -0.001192 -0.014195
10047	7 C 4.610303 0.396696 0.416769 0.416769
10048	8 H 0.396696 0.647486 -0.017019 -0.017019
10049	9 H 0.416769 -0.017019 0.633670 -0.013732
10050	10 H 0.416769 -0.017019 -0.013732 0.633670
10051	Mulliken charges:
10052	1
10053	1 S -0.273594
10054	2 H 0.162993
10055	3 H 0.056158
10056	4 N -0.420398
10057	5 H 0.177692
10058	6 H 0.177692
10059	7 C -0.016955
10060	8 H 0.037623
10061	9 H 0.049395
10062	10 H 0.049395
10063	Sum of Mulliken charges = -0.00000
10064	Mulliken charges with hydrogens summed into heavy atoms:
10065	1
10066	1 S -0.054443
10067	4 N -0.065015
10068	7 C 0.119458
10069	APT charges:
10070	1
10071	1 S -0.270064
10072	2 H 0.275321
10073	3 H 0.036193
10074	4 N -0.505290
10075	5 H 0.123477
10076	6 H 0.123477
10077	7 C 0.298985
10078	8 H -0.066444
10079	9 H -0.007828
10080	10 H -0.007828
10081	Sum of APT charges = 0.00000
10082	APT charges with hydrogens summed into heavy atoms:
10083	1
10084	1 S 0.041451
10085	4 N -0.258335
10086	7 C 0.216884
10087	Electronic spatial extent (au): <R**2>= 547.3362
10088	Charge= -0.0000 electrons
10089	Dipole moment (field-independent basis, Debye):
10090	X= 2.5605 Y= -1.6383 Z= -0.0000 Tot= 3.0398
10091	Quadrupole moment (field-independent basis, Debye-Ang):
10092	XX= -27.3901 YY= -26.1289 ZZ= -29.5756
10093	XY= 0.2390 XZ= -0.0000 YZ= 0.0000
10094	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
10095	XX= 0.3081 YY= 1.5693 ZZ= -1.8774
10096	XY= 0.2390 XZ= -0.0000 YZ= 0.0000
10097	Octapole moment (field-independent basis, Debye-Ang**2):
10098	XXX= 15.4287 YYY= 5.9098 ZZZ= 0.0000 XYY= 2.8567
10099	XXY= -5.7652 XXZ= 0.0000 XZZ= 6.7195 YZZ= -5.4284
10100	YYZ= -0.0000 XYZ= 0.0000
10101	Hexadecapole moment (field-independent basis, Debye-Ang**3):
10102	XXXX= -242.8926 YYYY= -421.4777 ZZZZ= -51.2063 XXXY= 115.8500
10103	XXXZ= 0.0000 YYYX= 113.6392 YYYZ= 0.0000 ZZZX= 0.0000
10104	ZZZY= -0.0000 XXYY= -118.5842 XXZZ= -48.0333 YYZZ= -88.5332
10105	XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4440
10106	N-N= 1.020966697490D+02 E-N=-1.377198460919D+03 KE= 4.941880744193D+02
10107	Exact polarizability: 54.004 -5.380 58.959 -0.000 0.000 48.320
10108	Approx polarizability: 73.899 -2.945 76.471 0.000 0.000 67.506
10109	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
10110	-------------------------------------------------------------------
10111	Center Atomic Forces (Hartrees/Bohr)
10112	Number Number X Y Z
10113	-------------------------------------------------------------------
10114	1 16 0.000005518 0.000006380 0.000000000
10115	2 1 -0.000001067 -0.000007508 -0.000000000
10116	3 1 -0.000005899 0.000003756 0.000000000
10117	4 7 0.001129341 0.001406021 -0.000000000
10118	5 1 0.000070989 0.000163526 0.000008533
10119	6 1 0.000070989 0.000163527 -0.000008533
10120	7 6 -0.000959304 -0.001518204 -0.000000000
10121	8 1 -0.000164348 -0.000165216 0.000000000
10122	9 1 -0.000073110 -0.000026141 -0.000001502
10123	10 1 -0.000073110 -0.000026141 0.000001502
10124	-------------------------------------------------------------------
10125	Cartesian Forces: Max 0.001518204 RMS 0.000469317
10126	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
10127	Re-enter D2Numr: normal mode 10 step-up number 1
10128	Basis read from rwf: (5D, 7F)
10129	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
10130	18 alpha electrons 18 beta electrons
10131	nuclear repulsion energy 101.9942032183 Hartrees.
10132	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
10133	Integral buffers will be 131072 words long.
10134	Raffenetti 2 integral format.
10135	Two-electron integral symmetry is turned off.
10136	Nuclear repulsion after empirical dispersion term = 101.9900440000 Hartrees.
10137	One-electron integrals computed using PRISM.
10138	NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436
10139	NBsUse= 434 1.00D-06 EigRej= 8.31D-07 NBFU= 434
10140	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
10141	B after Tr= -0.000058 0.000035 0.000000
10142	Rot= 1.000000 0.000000 -0.000000 0.000004 Ang= 0.00 deg.
10143	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
10144	Requested convergence on MAX density matrix=1.00D-06.
10145	Requested convergence on energy=1.00D-06.
10146	No special actions if energy rises.
10147	SCF Done: E(RB3LYP) = -495.361850738 A.U. after 7 cycles
10148	NFock= 7 Conv=0.22D-08 -V/T= 2.0024
10149	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
10150	Range of M.O.s used for correlation: 1 434
10151	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
10152	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
10153
10154	**** Warning!!: The largest alpha MO coefficient is 0.44776050D+02
10155
10156	Symmetrizing basis deriv contribution to polar:
10157	IMax=3 JMax=2 DiffMx= 0.00D+00
10158	G2DrvN: will do 11 centers at a time, making 1 passes.
10159	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
10160	End of G2Drv F.D. properties file 721 does not exist.
10161	End of G2Drv F.D. properties file 722 does not exist.
10162	End of G2Drv F.D. properties file 788 does not exist.
10163	IDoAtm=1111111111
10164	Differentiating once with respect to electric field.
10165	with respect to dipole field.
10166	Differentiating once with respect to nuclear coordinates.
10167	CalDSu exits because no D1Ps are significant.
10168	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
10169	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.28D+01 1.86D+00.
10170	AX will form 30 AO Fock derivatives at one time.
10171	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.56D+00 6.86D-01.
10172	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.62D-02.
10173	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.25D-03.
10174	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.47D-04.
10175	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.80D-06.
10176	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.01D-07.
10177	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.78D-09.
10178	InvSVY: IOpt=1 It= 1 EMax= 6.22D-15
10179	Solved reduced A of dimension 177 with 33 vectors.
10180	Isotropic polarizability for W= 0.000000 53.81 Bohr**3.
10181	End of Minotr F.D. properties file 721 does not exist.
10182	End of Minotr F.D. properties file 722 does not exist.
10183	End of Minotr F.D. properties file 788 does not exist.
10184
10185	**********************************************************************
10186
10187	Population analysis using the SCF density.
10188
10189	**********************************************************************
10190
10191	Alpha occ. eigenvalues -- -88.83205 -14.31913 -10.20207 -7.91456 -5.87744
10192	Alpha occ. eigenvalues -- -5.87437 -5.86957 -0.89600 -0.71711 -0.67878
10193	Alpha occ. eigenvalues -- -0.51244 -0.46319 -0.43142 -0.41154 -0.38745
10194	Alpha occ. eigenvalues -- -0.34803 -0.26228 -0.24364
10195	Alpha virt. eigenvalues -- -0.01354 0.01106 0.01241 0.03072 0.03131
10196	Alpha virt. eigenvalues -- 0.04473 0.05580 0.06014 0.08122 0.08561
10197	Alpha virt. eigenvalues -- 0.09863 0.09957 0.10668 0.11815 0.13125
10198	Alpha virt. eigenvalues -- 0.14243 0.14747 0.14973 0.16139 0.17400
10199	Alpha virt. eigenvalues -- 0.18786 0.19285 0.19650 0.20491 0.20916
10200	Alpha virt. eigenvalues -- 0.21642 0.22707 0.24159 0.25729 0.25834
10201	Alpha virt. eigenvalues -- 0.26396 0.26733 0.27572 0.28345 0.28724
10202	Alpha virt. eigenvalues -- 0.29301 0.29999 0.30733 0.31101 0.31606
10203	Alpha virt. eigenvalues -- 0.31952 0.33499 0.35088 0.35470 0.36141
10204	Alpha virt. eigenvalues -- 0.37194 0.37230 0.37491 0.38729 0.39655
10205	Alpha virt. eigenvalues -- 0.40388 0.41725 0.43680 0.45296 0.46065
10206	Alpha virt. eigenvalues -- 0.47139 0.47207 0.49527 0.50107 0.50792
10207	Alpha virt. eigenvalues -- 0.51859 0.53233 0.53837 0.56509 0.56932
10208	Alpha virt. eigenvalues -- 0.59939 0.61733 0.62920 0.65539 0.68816
10209	Alpha virt. eigenvalues -- 0.69392 0.69869 0.73512 0.77431 0.78038
10210	Alpha virt. eigenvalues -- 0.80364 0.80981 0.82193 0.83620 0.83707
10211	Alpha virt. eigenvalues -- 0.85154 0.85918 0.88660 0.90395 0.94577
10212	Alpha virt. eigenvalues -- 0.95401 0.95987 0.98559 0.98849 1.00117
10213	Alpha virt. eigenvalues -- 1.02819 1.05418 1.06039 1.06569 1.07960
10214	Alpha virt. eigenvalues -- 1.09215 1.09715 1.10680 1.13138 1.14548
10215	Alpha virt. eigenvalues -- 1.15432 1.16743 1.17005 1.18048 1.19535
10216	Alpha virt. eigenvalues -- 1.20642 1.21966 1.22553 1.25383 1.26167
10217	Alpha virt. eigenvalues -- 1.27893 1.31182 1.31396 1.32189 1.32356
10218	Alpha virt. eigenvalues -- 1.35614 1.37286 1.43610 1.43750 1.44829
10219	Alpha virt. eigenvalues -- 1.46705 1.50547 1.53168 1.56600 1.60746
10220	Alpha virt. eigenvalues -- 1.69215 1.69449 1.77087 1.78401 1.84201
10221	Alpha virt. eigenvalues -- 1.85211 1.89502 1.90993 1.93469 1.98703
10222	Alpha virt. eigenvalues -- 2.00092 2.01387 2.02855 2.07434 2.10314
10223	Alpha virt. eigenvalues -- 2.13807 2.14928 2.16446 2.19616 2.22380
10224	Alpha virt. eigenvalues -- 2.23620 2.26338 2.27767 2.29642 2.30458
10225	Alpha virt. eigenvalues -- 2.32158 2.33722 2.37209 2.38021 2.41730
10226	Alpha virt. eigenvalues -- 2.42257 2.43369 2.47518 2.48414 2.49821
10227	Alpha virt. eigenvalues -- 2.50267 2.53918 2.56000 2.56859 2.57622
10228	Alpha virt. eigenvalues -- 2.62018 2.63023 2.64409 2.68010 2.69132
10229	Alpha virt. eigenvalues -- 2.70518 2.71404 2.74670 2.80115 2.80381
10230	Alpha virt. eigenvalues -- 2.80892 2.82377 2.82402 2.85037 2.88350
10231	Alpha virt. eigenvalues -- 2.88477 2.90591 2.92077 2.92543 2.94386
10232	Alpha virt. eigenvalues -- 2.94403 2.98395 3.00855 3.01523 3.05040
10233	Alpha virt. eigenvalues -- 3.07216 3.08553 3.09576 3.13106 3.14293
10234	Alpha virt. eigenvalues -- 3.14892 3.19145 3.19877 3.22198 3.25365
10235	Alpha virt. eigenvalues -- 3.25952 3.28260 3.31344 3.31482 3.33830
10236	Alpha virt. eigenvalues -- 3.35838 3.38904 3.39388 3.39841 3.45833
10237	Alpha virt. eigenvalues -- 3.46765 3.51385 3.52208 3.52801 3.54012
10238	Alpha virt. eigenvalues -- 3.58281 3.63317 3.69801 3.73367 3.77760
10239	Alpha virt. eigenvalues -- 3.78753 3.79122 3.85282 3.87081 3.89487
10240	Alpha virt. eigenvalues -- 3.96138 3.96275 3.99867 4.03569 4.07540
10241	Alpha virt. eigenvalues -- 4.11784 4.14870 4.16693 4.28873 4.29155
10242	Alpha virt. eigenvalues -- 4.31343 4.37597 4.39396 4.45990 4.53065
10243	Alpha virt. eigenvalues -- 4.70602 5.03394 5.06766 5.16297 5.34539
10244	Alpha virt. eigenvalues -- 5.39157 5.40976 5.48593 5.57065 5.70965
10245	Alpha virt. eigenvalues -- 5.73112 5.80207 5.80479 5.81000 5.82259
10246	Alpha virt. eigenvalues -- 5.82532 5.85156 5.88949 5.91096 5.93595
10247	Alpha virt. eigenvalues -- 5.93604 5.96751 6.00412 6.06856 6.11104
10248	Alpha virt. eigenvalues -- 6.15479 6.16249 6.19117 6.22165 6.23280
10249	Alpha virt. eigenvalues -- 6.24950 6.30794 6.34714 6.34745 6.36462
10250	Alpha virt. eigenvalues -- 6.44301 6.48429 6.49791 6.53058 6.54552
10251	Alpha virt. eigenvalues -- 6.58427 6.59740 6.60959 6.66166 6.71682
10252	Alpha virt. eigenvalues -- 6.72072 6.77266 6.83260 6.85453 6.86098
10253	Alpha virt. eigenvalues -- 6.91958 6.94006 6.97669 7.06245 7.06711
10254	Alpha virt. eigenvalues -- 7.11565 7.14384 7.16957 7.22488 7.24118
10255	Alpha virt. eigenvalues -- 7.24436 7.32224 7.36769 7.37085 7.44787
10256	Alpha virt. eigenvalues -- 7.45595 7.47331 7.47874 7.50611 7.56288
10257	Alpha virt. eigenvalues -- 7.57881 7.59866 7.60297 7.64842 7.73867
10258	Alpha virt. eigenvalues -- 7.74851 7.76774 7.77214 7.78743 7.85234
10259	Alpha virt. eigenvalues -- 7.91620 7.92188 7.94418 7.96730 8.00783
10260	Alpha virt. eigenvalues -- 8.00974 8.01963 8.03307 8.05006 8.06673
10261	Alpha virt. eigenvalues -- 8.07176 8.09472 8.13858 8.16620 8.19825
10262	Alpha virt. eigenvalues -- 8.20248 8.23336 8.24005 8.27747 8.30329
10263	Alpha virt. eigenvalues -- 8.32123 8.34042 8.38230 8.41282 8.42826
10264	Alpha virt. eigenvalues -- 8.45325 8.46044 8.50772 8.52095 8.54714
10265	Alpha virt. eigenvalues -- 8.55785 8.59118 8.61241 8.67051 8.69942
10266	Alpha virt. eigenvalues -- 8.70468 8.76541 8.82699 8.84062 8.85896
10267	Alpha virt. eigenvalues -- 8.86743 8.88050 8.89480 8.89711 8.92992
10268	Alpha virt. eigenvalues -- 8.95731 8.96848 9.01079 9.08243 9.09337
10269	Alpha virt. eigenvalues -- 9.14450 9.15422 9.36338 9.40065 9.43278
10270	Alpha virt. eigenvalues -- 9.53143 9.65673 9.70408 9.71615 9.76907
10271	Alpha virt. eigenvalues -- 9.78276 9.88850 9.89674 9.93595 9.95524
10272	Alpha virt. eigenvalues -- 10.02777 10.07348 10.24426 10.39257 10.40576
10273	Alpha virt. eigenvalues -- 10.47432 10.56102 10.64696 10.70934 10.91361
10274	Alpha virt. eigenvalues -- 11.27243 11.39598 11.67512 11.77266 11.77288
10275	Alpha virt. eigenvalues -- 11.91270 12.02185 12.15042 13.30984 14.64345
10276	Alpha virt. eigenvalues -- 15.14858 24.72512 28.74032 29.01850 29.10879
10277	Alpha virt. eigenvalues -- 29.17018 38.27579 84.14574 148.08584 197.59220
10278	Alpha virt. eigenvalues -- 451.16195
10279	Condensed to atoms (all electrons):
10280	1 2 3 4 5 6
10281	1 S 15.604005 0.316293 0.353889 -0.004992 -0.000586 -0.000586
10282	2 H 0.316293 0.493338 -0.008798 0.058294 -0.005550 -0.005550
10283	3 H 0.353889 -0.008798 0.593937 0.006040 -0.000168 -0.000168
10284	4 N -0.004992 0.058294 0.006040 6.649295 0.300153 0.300152
10285	5 H -0.000586 -0.005550 -0.000168 0.300153 0.576456 0.006027
10286	6 H -0.000586 -0.005550 -0.000168 0.300152 0.006027 0.576456
10287	7 C 0.003534 -0.012580 -0.001018 0.273290 -0.041229 -0.041229
10288	8 H 0.000280 0.002009 0.000023 -0.054034 0.002926 0.002926
10289	9 H 0.001039 -0.000135 0.000074 -0.053889 -0.013766 -0.001293
10290	10 H 0.001039 -0.000135 0.000074 -0.053889 -0.001293 -0.013766
10291	7 8 9 10
10292	1 S 0.003534 0.000280 0.001039 0.001039
10293	2 H -0.012580 0.002009 -0.000135 -0.000135
10294	3 H -0.001018 0.000023 0.000074 0.000074
10295	4 N 0.273290 -0.054034 -0.053889 -0.053889
10296	5 H -0.041229 0.002926 -0.013766 -0.001293
10297	6 H -0.041229 0.002926 -0.001293 -0.013766
10298	7 C 4.611805 0.395134 0.415159 0.415159
10299	8 H 0.395134 0.646062 -0.017181 -0.017181
10300	9 H 0.415159 -0.017181 0.633317 -0.013493
10301	10 H 0.415159 -0.017181 -0.013493 0.633317
10302	Mulliken charges:
10303	1
10304	1 S -0.273916
10305	2 H 0.162815
10306	3 H 0.056113
10307	4 N -0.420421
10308	5 H 0.177031
10309	6 H 0.177031
10310	7 C -0.018026
10311	8 H 0.039037
10312	9 H 0.050168
10313	10 H 0.050168
10314	Sum of Mulliken charges = -0.00000
10315	Mulliken charges with hydrogens summed into heavy atoms:
10316	1
10317	1 S -0.054988
10318	4 N -0.066359
10319	7 C 0.121347
10320	APT charges:
10321	1
10322	1 S -0.270434
10323	2 H 0.275693
10324	3 H 0.036142
10325	4 N -0.504442
10326	5 H 0.123036
10327	6 H 0.123036
10328	7 C 0.296570
10329	8 H -0.064889
10330	9 H -0.007356
10331	10 H -0.007356
10332	Sum of APT charges = 0.00000
10333	APT charges with hydrogens summed into heavy atoms:
10334	1
10335	1 S 0.041401
10336	4 N -0.258370
10337	7 C 0.216969
10338	Electronic spatial extent (au): <R**2>= 547.6771
10339	Charge= -0.0000 electrons
10340	Dipole moment (field-independent basis, Debye):
10341	X= 2.5539 Y= -1.6463 Z= 0.0000 Tot= 3.0385
10342	Quadrupole moment (field-independent basis, Debye-Ang):
10343	XX= -27.4096 YY= -26.0930 ZZ= -29.5797
10344	XY= 0.2624 XZ= 0.0000 YZ= -0.0000
10345	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
10346	XX= 0.2845 YY= 1.6011 ZZ= -1.8856
10347	XY= 0.2624 XZ= 0.0000 YZ= -0.0000
10348	Octapole moment (field-independent basis, Debye-Ang**2):
10349	XXX= 15.4016 YYY= 5.7371 ZZZ= -0.0000 XYY= 2.8499
10350	XXY= -5.7092 XXZ= -0.0000 XZZ= 6.7153 YZZ= -5.4191
10351	YYZ= 0.0000 XYZ= -0.0000
10352	Hexadecapole moment (field-independent basis, Debye-Ang**3):
10353	XXXX= -243.1760 YYYY= -421.1655 ZZZZ= -51.2129 XXXY= 115.9032
10354	XXXZ= -0.0000 YYYX= 113.4254 YYYZ= -0.0000 ZZZX= -0.0000
10355	ZZZY= 0.0000 XXYY= -118.7561 XXZZ= -48.0604 YYZZ= -88.6032
10356	XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4370
10357	N-N= 1.019900440000D+02 E-N=-1.376979322419D+03 KE= 4.941754476535D+02
10358	Exact polarizability: 54.072 -5.350 59.023 0.000 0.000 48.340
10359	Approx polarizability: 73.979 -2.888 76.570 -0.000 -0.000 67.534
10360	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
10361	-------------------------------------------------------------------
10362	Center Atomic Forces (Hartrees/Bohr)
10363	Number Number X Y Z
10364	-------------------------------------------------------------------
10365	1 16 -0.000005609 -0.000006991 -0.000000000
10366	2 1 0.000000875 0.000007624 0.000000000
10367	3 1 0.000006151 -0.000003337 -0.000000000
10368	4 7 -0.001105945 -0.001375288 -0.000000000
10369	5 1 -0.000070572 -0.000162267 -0.000008493
10370	6 1 -0.000070572 -0.000162267 0.000008493
10371	7 6 0.000935721 0.001488086 0.000000000
10372	8 1 0.000163739 0.000162605 -0.000000000
10373	9 1 0.000073106 0.000025917 0.000001407
10374	10 1 0.000073106 0.000025917 -0.000001407
10375	-------------------------------------------------------------------
10376	Cartesian Forces: Max 0.001488086 RMS 0.000459447
10377	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
10378	Re-enter D2Numr: normal mode 10 step-down number 1
10379	Basis read from rwf: (5D, 7F)
10380	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
10381	18 alpha electrons 18 beta electrons
10382	nuclear repulsion energy 102.0354924315 Hartrees.
10383	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
10384	Integral buffers will be 131072 words long.
10385	Raffenetti 2 integral format.
10386	Two-electron integral symmetry is turned off.
10387	Nuclear repulsion after empirical dispersion term = 102.0313376615 Hartrees.
10388	One-electron integrals computed using PRISM.
10389	NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436
10390	NBsUse= 434 1.00D-06 EigRej= 8.26D-07 NBFU= 434
10391	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
10392	B after Tr= 0.000079 -0.000022 0.000000
10393	Rot= 1.000000 0.000000 -0.000000 -0.000040 Ang= -0.00 deg.
10394	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
10395	Requested convergence on MAX density matrix=1.00D-06.
10396	Requested convergence on energy=1.00D-06.
10397	No special actions if energy rises.
10398	SCF Done: E(RB3LYP) = -495.361848833 A.U. after 6 cycles
10399	NFock= 6 Conv=0.65D-08 -V/T= 2.0024
10400	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
10401	Range of M.O.s used for correlation: 1 434
10402	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
10403	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
10404
10405	**** Warning!!: The largest alpha MO coefficient is 0.44482196D+02
10406
10407	Symmetrizing basis deriv contribution to polar:
10408	IMax=3 JMax=2 DiffMx= 0.00D+00
10409	G2DrvN: will do 11 centers at a time, making 1 passes.
10410	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
10411	End of G2Drv F.D. properties file 721 does not exist.
10412	End of G2Drv F.D. properties file 722 does not exist.
10413	End of G2Drv F.D. properties file 788 does not exist.
10414	IDoAtm=1111111111
10415	Differentiating once with respect to electric field.
10416	with respect to dipole field.
10417	Differentiating once with respect to nuclear coordinates.
10418	CalDSu exits because no D1Ps are significant.
10419	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
10420	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
10421	AX will form 30 AO Fock derivatives at one time.
10422	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.56D+00 6.88D-01.
10423	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02.
10424	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03.
10425	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.15D-06 1.48D-04.
10426	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.67D-09 6.84D-06.
10427	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.01D-07.
10428	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.84D-09.
10429	InvSVY: IOpt=1 It= 1 EMax= 5.33D-15
10430	Solved reduced A of dimension 177 with 33 vectors.
10431	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
10432	End of Minotr F.D. properties file 721 does not exist.
10433	End of Minotr F.D. properties file 722 does not exist.
10434	End of Minotr F.D. properties file 788 does not exist.
10435
10436	**********************************************************************
10437
10438	Population analysis using the SCF density.
10439
10440	**********************************************************************
10441
10442	Alpha occ. eigenvalues -- -88.83207 -14.31884 -10.20185 -7.91459 -5.87746
10443	Alpha occ. eigenvalues -- -5.87440 -5.86959 -0.89661 -0.71713 -0.67859
10444	Alpha occ. eigenvalues -- -0.51295 -0.46316 -0.43199 -0.41168 -0.38754
10445	Alpha occ. eigenvalues -- -0.34802 -0.26169 -0.24365
10446	Alpha virt. eigenvalues -- -0.01353 0.01105 0.01249 0.03065 0.03128
10447	Alpha virt. eigenvalues -- 0.04477 0.05569 0.06010 0.08128 0.08570
10448	Alpha virt. eigenvalues -- 0.09858 0.09946 0.10668 0.11815 0.13134
10449	Alpha virt. eigenvalues -- 0.14261 0.14774 0.14961 0.16167 0.17404
10450	Alpha virt. eigenvalues -- 0.18784 0.19296 0.19661 0.20488 0.20928
10451	Alpha virt. eigenvalues -- 0.21662 0.22700 0.24159 0.25727 0.25811
10452	Alpha virt. eigenvalues -- 0.26403 0.26750 0.27606 0.28340 0.28723
10453	Alpha virt. eigenvalues -- 0.29377 0.29998 0.30737 0.31093 0.31602
10454	Alpha virt. eigenvalues -- 0.31953 0.33496 0.35078 0.35503 0.36125
10455	Alpha virt. eigenvalues -- 0.37193 0.37298 0.37475 0.38713 0.39682
10456	Alpha virt. eigenvalues -- 0.40400 0.41732 0.43693 0.45277 0.46080
10457	Alpha virt. eigenvalues -- 0.47142 0.47202 0.49462 0.50204 0.50798
10458	Alpha virt. eigenvalues -- 0.51892 0.53248 0.53822 0.56481 0.56923
10459	Alpha virt. eigenvalues -- 0.59927 0.61714 0.62940 0.65544 0.68720
10460	Alpha virt. eigenvalues -- 0.69481 0.69886 0.73468 0.77372 0.78036
10461	Alpha virt. eigenvalues -- 0.80382 0.80986 0.82226 0.83669 0.83735
10462	Alpha virt. eigenvalues -- 0.85110 0.85990 0.88674 0.90402 0.94598
10463	Alpha virt. eigenvalues -- 0.95446 0.96002 0.98571 0.98908 1.00168
10464	Alpha virt. eigenvalues -- 1.02829 1.05408 1.06060 1.06596 1.07964
10465	Alpha virt. eigenvalues -- 1.09245 1.09731 1.10664 1.13117 1.14561
10466	Alpha virt. eigenvalues -- 1.15448 1.16722 1.17015 1.18037 1.19480
10467	Alpha virt. eigenvalues -- 1.20647 1.22031 1.22562 1.25360 1.26328
10468	Alpha virt. eigenvalues -- 1.27917 1.31219 1.31435 1.32120 1.32348
10469	Alpha virt. eigenvalues -- 1.35550 1.37271 1.43534 1.43790 1.44824
10470	Alpha virt. eigenvalues -- 1.46754 1.50609 1.53128 1.56600 1.60827
10471	Alpha virt. eigenvalues -- 1.69302 1.69435 1.77123 1.78492 1.84225
10472	Alpha virt. eigenvalues -- 1.85289 1.89671 1.90722 1.93443 1.98718
10473	Alpha virt. eigenvalues -- 2.00104 2.01445 2.02931 2.07552 2.10340
10474	Alpha virt. eigenvalues -- 2.13752 2.14958 2.16392 2.19659 2.22404
10475	Alpha virt. eigenvalues -- 2.23422 2.26405 2.27680 2.29534 2.30490
10476	Alpha virt. eigenvalues -- 2.32269 2.33752 2.37186 2.38069 2.41663
10477	Alpha virt. eigenvalues -- 2.42347 2.43388 2.47631 2.48428 2.49983
10478	Alpha virt. eigenvalues -- 2.50501 2.53988 2.55932 2.56959 2.57730
10479	Alpha virt. eigenvalues -- 2.62087 2.63024 2.64380 2.68064 2.69209
10480	Alpha virt. eigenvalues -- 2.70534 2.71498 2.74594 2.80148 2.80407
10481	Alpha virt. eigenvalues -- 2.80959 2.82408 2.82585 2.85048 2.88324
10482	Alpha virt. eigenvalues -- 2.88463 2.90419 2.92086 2.92493 2.94423
10483	Alpha virt. eigenvalues -- 2.94433 2.98438 3.00710 3.01661 3.05087
10484	Alpha virt. eigenvalues -- 3.07222 3.08559 3.09654 3.13137 3.14276
10485	Alpha virt. eigenvalues -- 3.14941 3.19155 3.19850 3.22452 3.25434
10486	Alpha virt. eigenvalues -- 3.26045 3.28252 3.31339 3.31608 3.33849
10487	Alpha virt. eigenvalues -- 3.35879 3.38817 3.39337 3.39967 3.45795
10488	Alpha virt. eigenvalues -- 3.46856 3.51371 3.52471 3.52975 3.53991
10489	Alpha virt. eigenvalues -- 3.58250 3.63428 3.69802 3.73586 3.77718
10490	Alpha virt. eigenvalues -- 3.78999 3.79523 3.85229 3.87063 3.89486
10491	Alpha virt. eigenvalues -- 3.96253 3.96291 3.99873 4.03561 4.07543
10492	Alpha virt. eigenvalues -- 4.11826 4.14969 4.16728 4.28927 4.29172
10493	Alpha virt. eigenvalues -- 4.31223 4.37678 4.39367 4.45990 4.53028
10494	Alpha virt. eigenvalues -- 4.70301 5.03551 5.07490 5.16658 5.34584
10495	Alpha virt. eigenvalues -- 5.39103 5.40881 5.48946 5.57128 5.71119
10496	Alpha virt. eigenvalues -- 5.73070 5.80143 5.80649 5.80981 5.82315
10497	Alpha virt. eigenvalues -- 5.82560 5.85143 5.88936 5.91060 5.93589
10498	Alpha virt. eigenvalues -- 5.93943 5.96899 6.00538 6.06657 6.11331
10499	Alpha virt. eigenvalues -- 6.15524 6.16377 6.19299 6.22354 6.23246
10500	Alpha virt. eigenvalues -- 6.24971 6.31093 6.34472 6.34910 6.36447
10501	Alpha virt. eigenvalues -- 6.44591 6.48441 6.49866 6.53206 6.54926
10502	Alpha virt. eigenvalues -- 6.58543 6.59682 6.60871 6.66253 6.71579
10503	Alpha virt. eigenvalues -- 6.72225 6.77119 6.83477 6.85536 6.86092
10504	Alpha virt. eigenvalues -- 6.91765 6.94069 6.97681 7.06681 7.06814
10505	Alpha virt. eigenvalues -- 7.11739 7.14166 7.17070 7.22688 7.24254
10506	Alpha virt. eigenvalues -- 7.24579 7.32361 7.37092 7.37168 7.44931
10507	Alpha virt. eigenvalues -- 7.45769 7.47494 7.48111 7.50560 7.56313
10508	Alpha virt. eigenvalues -- 7.57821 7.60064 7.60233 7.64811 7.73767
10509	Alpha virt. eigenvalues -- 7.75162 7.76934 7.77261 7.78786 7.85407
10510	Alpha virt. eigenvalues -- 7.91725 7.92027 7.94264 7.96790 8.00974
10511	Alpha virt. eigenvalues -- 8.01103 8.02052 8.03365 8.05058 8.06490
10512	Alpha virt. eigenvalues -- 8.07216 8.09426 8.13754 8.16737 8.19702
10513	Alpha virt. eigenvalues -- 8.20040 8.23182 8.23991 8.27784 8.30475
10514	Alpha virt. eigenvalues -- 8.32303 8.34043 8.38260 8.41492 8.42869
10515	Alpha virt. eigenvalues -- 8.45540 8.46094 8.50785 8.52124 8.54687
10516	Alpha virt. eigenvalues -- 8.55787 8.59432 8.61291 8.67180 8.69661
10517	Alpha virt. eigenvalues -- 8.70715 8.76637 8.82972 8.84060 8.85961
10518	Alpha virt. eigenvalues -- 8.86715 8.87989 8.89779 8.90023 8.93084
10519	Alpha virt. eigenvalues -- 8.95771 8.96671 9.01135 9.08641 9.09599
10520	Alpha virt. eigenvalues -- 9.14610 9.15902 9.36055 9.40327 9.42728
10521	Alpha virt. eigenvalues -- 9.53058 9.65858 9.70674 9.71717 9.76869
10522	Alpha virt. eigenvalues -- 9.78689 9.89042 9.89733 9.93849 9.95866
10523	Alpha virt. eigenvalues -- 10.03557 10.07383 10.24885 10.39712 10.40577
10524	Alpha virt. eigenvalues -- 10.48217 10.55864 10.65381 10.70922 10.92286
10525	Alpha virt. eigenvalues -- 11.27432 11.39934 11.67704 11.77410 11.77655
10526	Alpha virt. eigenvalues -- 11.91514 12.02251 12.15329 13.30974 14.64366
10527	Alpha virt. eigenvalues -- 15.15203 24.72490 28.74028 29.01950 29.10883
10528	Alpha virt. eigenvalues -- 29.16993 38.27975 84.14553 148.08697 197.59681
10529	Alpha virt. eigenvalues -- 451.16160
10530	Condensed to atoms (all electrons):
10531	1 2 3 4 5 6
10532	1 S 15.603783 0.316452 0.353882 -0.004906 -0.000590 -0.000590
10533	2 H 0.316452 0.493570 -0.008817 0.058070 -0.005552 -0.005552
10534	3 H 0.353882 -0.008817 0.593993 0.006056 -0.000167 -0.000167
10535	4 N -0.004906 0.058070 0.006056 6.649149 0.301103 0.301103
10536	5 H -0.000590 -0.005552 -0.000167 0.301103 0.575737 0.006101
10537	6 H -0.000590 -0.005552 -0.000167 0.301103 0.006101 0.575737
10538	7 C 0.003473 -0.012446 -0.001014 0.273027 -0.041669 -0.041669
10539	8 H 0.000289 0.002005 0.000024 -0.055278 0.002712 0.002712
10540	9 H 0.001006 -0.000088 0.000072 -0.053787 -0.013809 -0.001220
10541	10 H 0.001006 -0.000088 0.000072 -0.053787 -0.001220 -0.013809
10542	7 8 9 10
10543	1 S 0.003473 0.000289 0.001006 0.001006
10544	2 H -0.012446 0.002005 -0.000088 -0.000088
10545	3 H -0.001014 0.000024 0.000072 0.000072
10546	4 N 0.273027 -0.055278 -0.053787 -0.053787
10547	5 H -0.041669 0.002712 -0.013809 -0.001220
10548	6 H -0.041669 0.002712 -0.001220 -0.013809
10549	7 C 4.610118 0.394983 0.416034 0.416034
10550	8 H 0.394983 0.648344 -0.016865 -0.016865
10551	9 H 0.416034 -0.016865 0.632746 -0.014225
10552	10 H 0.416034 -0.016865 -0.014225 0.632746
10553	Mulliken charges:
10554	1
10555	1 S -0.273807
10556	2 H 0.162445
10557	3 H 0.056067
10558	4 N -0.420751
10559	5 H 0.177354
10560	6 H 0.177354
10561	7 C -0.016871
10562	8 H 0.037938
10563	9 H 0.050136
10564	10 H 0.050136
10565	Sum of Mulliken charges = -0.00000
10566	Mulliken charges with hydrogens summed into heavy atoms:
10567	1
10568	1 S -0.055295
10569	4 N -0.066043
10570	7 C 0.121338
10571	APT charges:
10572	1
10573	1 S -0.270441
10574	2 H 0.275636
10575	3 H 0.036175
10576	4 N -0.506996
10577	5 H 0.123961
10578	6 H 0.123961
10579	7 C 0.298472
10580	8 H -0.066054
10581	9 H -0.007358
10582	10 H -0.007358
10583	Sum of APT charges = 0.00000
10584	APT charges with hydrogens summed into heavy atoms:
10585	1
10586	1 S 0.041371
10587	4 N -0.259073
10588	7 C 0.217703
10589	Electronic spatial extent (au): <R**2>= 547.5642
10590	Charge= -0.0000 electrons
10591	Dipole moment (field-independent basis, Debye):
10592	X= 2.5544 Y= -1.6408 Z= -0.0000 Tot= 3.0360
10593	Quadrupole moment (field-independent basis, Debye-Ang):
10594	XX= -27.4044 YY= -26.1239 ZZ= -29.5671
10595	XY= 0.2680 XZ= 0.0000 YZ= -0.0000
10596	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
10597	XX= 0.2941 YY= 1.5745 ZZ= -1.8686
10598	XY= 0.2680 XZ= 0.0000 YZ= -0.0000
10599	Octapole moment (field-independent basis, Debye-Ang**2):
10600	XXX= 15.3989 YYY= 5.8775 ZZZ= -0.0000 XYY= 2.8122
10601	XXY= -5.7163 XXZ= -0.0000 XZZ= 6.7265 YZZ= -5.4419
10602	YYZ= 0.0000 XYZ= -0.0000
10603	Hexadecapole moment (field-independent basis, Debye-Ang**3):
10604	XXXX= -243.1398 YYYY= -421.6272 ZZZZ= -51.2032 XXXY= 115.9127
10605	XXXZ= -0.0000 YYYX= 113.6434 YYYZ= -0.0000 ZZZX= 0.0000
10606	ZZZY= -0.0000 XXYY= -118.7110 XXZZ= -48.0396 YYZZ= -88.5261
10607	XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4412
10608	N-N= 1.020313376615D+02 E-N=-1.377064452049D+03 KE= 4.941802528590D+02
10609	Exact polarizability: 54.056 -5.375 58.995 0.000 0.000 48.333
10610	Approx polarizability: 73.968 -2.927 76.511 0.000 0.000 67.515
10611	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
10612	-------------------------------------------------------------------
10613	Center Atomic Forces (Hartrees/Bohr)
10614	Number Number X Y Z
10615	-------------------------------------------------------------------
10616	1 16 0.000042453 -0.000006210 0.000000000
10617	2 1 -0.000014851 -0.000012096 0.000000000
10618	3 1 -0.000014183 0.000008481 -0.000000000
10619	4 7 -0.001056386 0.000551105 -0.000000000
10620	5 1 0.000045863 -0.000163749 -0.000069339
10621	6 1 0.000045863 -0.000163749 0.000069339
10622	7 6 0.001317291 -0.000635844 0.000000000
10623	8 1 -0.000437326 -0.000348921 -0.000000000
10624	9 1 0.000035637 0.000385491 -0.000074487
10625	10 1 0.000035637 0.000385491 0.000074487
10626	-------------------------------------------------------------------
10627	Cartesian Forces: Max 0.001317291 RMS 0.000376519
10628	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
10629	Re-enter D2Numr: normal mode 11 step-up number 1
10630	Basis read from rwf: (5D, 7F)
10631	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
10632	18 alpha electrons 18 beta electrons
10633	nuclear repulsion energy 102.0591040594 Hartrees.
10634	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
10635	Integral buffers will be 131072 words long.
10636	Raffenetti 2 integral format.
10637	Two-electron integral symmetry is turned off.
10638	Nuclear repulsion after empirical dispersion term = 102.0549464508 Hartrees.
10639	One-electron integrals computed using PRISM.
10640	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
10641	NBsUse= 434 1.00D-06 EigRej= 8.30D-07 NBFU= 434
10642	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
10643	B after Tr= -0.000079 0.000022 -0.000000
10644	Rot= 1.000000 -0.000000 0.000000 0.000040 Ang= 0.00 deg.
10645	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
10646	Requested convergence on MAX density matrix=1.00D-06.
10647	Requested convergence on energy=1.00D-06.
10648	No special actions if energy rises.
10649	SCF Done: E(RB3LYP) = -495.361848815 A.U. after 6 cycles
10650	NFock= 6 Conv=0.60D-08 -V/T= 2.0024
10651	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
10652	Range of M.O.s used for correlation: 1 434
10653	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
10654	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
10655
10656	**** Warning!!: The largest alpha MO coefficient is 0.44625646D+02
10657
10658	Symmetrizing basis deriv contribution to polar:
10659	IMax=3 JMax=2 DiffMx= 0.00D+00
10660	G2DrvN: will do 11 centers at a time, making 1 passes.
10661	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
10662	End of G2Drv F.D. properties file 721 does not exist.
10663	End of G2Drv F.D. properties file 722 does not exist.
10664	End of G2Drv F.D. properties file 788 does not exist.
10665	IDoAtm=1111111111
10666	Differentiating once with respect to electric field.
10667	with respect to dipole field.
10668	Differentiating once with respect to nuclear coordinates.
10669	CalDSu exits because no D1Ps are significant.
10670	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
10671	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.93D+00.
10672	AX will form 30 AO Fock derivatives at one time.
10673	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01.
10674	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02.
10675	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.24D-03.
10676	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.45D-04.
10677	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.69D-09 6.79D-06.
10678	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.83D-12 1.99D-07.
10679	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-15 7.76D-09.
10680	InvSVY: IOpt=1 It= 1 EMax= 2.66D-15
10681	Solved reduced A of dimension 177 with 33 vectors.
10682	Isotropic polarizability for W= 0.000000 53.78 Bohr**3.
10683	End of Minotr F.D. properties file 721 does not exist.
10684	End of Minotr F.D. properties file 722 does not exist.
10685	End of Minotr F.D. properties file 788 does not exist.
10686
10687	**********************************************************************
10688
10689	Population analysis using the SCF density.
10690
10691	**********************************************************************
10692
10693	Alpha occ. eigenvalues -- -88.83209 -14.31916 -10.20168 -7.91461 -5.87748
10694	Alpha occ. eigenvalues -- -5.87442 -5.86961 -0.89714 -0.71717 -0.67853
10695	Alpha occ. eigenvalues -- -0.51274 -0.46402 -0.43156 -0.41149 -0.38670
10696	Alpha occ. eigenvalues -- -0.34807 -0.26267 -0.24368
10697	Alpha virt. eigenvalues -- -0.01357 0.01101 0.01253 0.03068 0.03131
10698	Alpha virt. eigenvalues -- 0.04474 0.05579 0.06002 0.08120 0.08557
10699	Alpha virt. eigenvalues -- 0.09860 0.09969 0.10671 0.11815 0.13126
10700	Alpha virt. eigenvalues -- 0.14247 0.14745 0.14999 0.16172 0.17406
10701	Alpha virt. eigenvalues -- 0.18804 0.19289 0.19666 0.20499 0.20912
10702	Alpha virt. eigenvalues -- 0.21658 0.22712 0.24159 0.25729 0.25829
10703	Alpha virt. eigenvalues -- 0.26403 0.26699 0.27578 0.28359 0.28723
10704	Alpha virt. eigenvalues -- 0.29345 0.30013 0.30739 0.31112 0.31612
10705	Alpha virt. eigenvalues -- 0.31963 0.33515 0.35104 0.35462 0.36144
10706	Alpha virt. eigenvalues -- 0.37196 0.37229 0.37517 0.38753 0.39651
10707	Alpha virt. eigenvalues -- 0.40391 0.41792 0.43675 0.45322 0.46089
10708	Alpha virt. eigenvalues -- 0.47153 0.47226 0.49543 0.50046 0.50785
10709	Alpha virt. eigenvalues -- 0.51861 0.53205 0.53840 0.56515 0.56900
10710	Alpha virt. eigenvalues -- 0.59961 0.61761 0.62935 0.65534 0.68899
10711	Alpha virt. eigenvalues -- 0.69397 0.69867 0.73538 0.77452 0.78026
10712	Alpha virt. eigenvalues -- 0.80341 0.80950 0.82206 0.83601 0.83727
10713	Alpha virt. eigenvalues -- 0.85229 0.85925 0.88719 0.90381 0.94598
10714	Alpha virt. eigenvalues -- 0.95384 0.95997 0.98569 0.98825 1.00125
10715	Alpha virt. eigenvalues -- 1.02898 1.05482 1.05981 1.06660 1.07956
10716	Alpha virt. eigenvalues -- 1.09198 1.09717 1.10693 1.13122 1.14543
10717	Alpha virt. eigenvalues -- 1.15435 1.16753 1.17092 1.18069 1.19579
10718	Alpha virt. eigenvalues -- 1.20636 1.21926 1.22569 1.25421 1.26076
10719	Alpha virt. eigenvalues -- 1.27894 1.31171 1.31430 1.32216 1.32390
10720	Alpha virt. eigenvalues -- 1.35629 1.37301 1.43727 1.43758 1.44860
10721	Alpha virt. eigenvalues -- 1.46656 1.50562 1.53254 1.56605 1.60783
10722	Alpha virt. eigenvalues -- 1.69268 1.69469 1.77139 1.78438 1.84192
10723	Alpha virt. eigenvalues -- 1.85099 1.89542 1.91106 1.93413 1.98691
10724	Alpha virt. eigenvalues -- 2.00200 2.01284 2.02789 2.07363 2.10325
10725	Alpha virt. eigenvalues -- 2.13838 2.14986 2.16454 2.19645 2.22498
10726	Alpha virt. eigenvalues -- 2.23756 2.26412 2.27917 2.29825 2.30479
10727	Alpha virt. eigenvalues -- 2.32221 2.33661 2.37303 2.38021 2.41808
10728	Alpha virt. eigenvalues -- 2.42258 2.43399 2.47590 2.48413 2.49666
10729	Alpha virt. eigenvalues -- 2.50117 2.54030 2.56122 2.56960 2.57571
10730	Alpha virt. eigenvalues -- 2.61999 2.63058 2.64379 2.68003 2.69136
10731	Alpha virt. eigenvalues -- 2.70545 2.71434 2.74672 2.80163 2.80411
10732	Alpha virt. eigenvalues -- 2.80913 2.82367 2.82503 2.85057 2.88377
10733	Alpha virt. eigenvalues -- 2.88614 2.90735 2.92173 2.92669 2.94405
10734	Alpha virt. eigenvalues -- 2.94453 2.98445 3.01035 3.01361 3.05072
10735	Alpha virt. eigenvalues -- 3.07240 3.08629 3.09618 3.13338 3.14300
10736	Alpha virt. eigenvalues -- 3.14933 3.19323 3.19902 3.22184 3.25495
10737	Alpha virt. eigenvalues -- 3.25946 3.28282 3.31361 3.31560 3.33903
10738	Alpha virt. eigenvalues -- 3.35967 3.38997 3.39606 3.39948 3.45853
10739	Alpha virt. eigenvalues -- 3.46731 3.51354 3.52188 3.52873 3.54217
10740	Alpha virt. eigenvalues -- 3.58330 3.63315 3.70078 3.73569 3.77825
10741	Alpha virt. eigenvalues -- 3.78861 3.79350 3.85754 3.87113 3.89651
10742	Alpha virt. eigenvalues -- 3.96173 3.96685 3.99954 4.03690 4.07543
10743	Alpha virt. eigenvalues -- 4.11772 4.14783 4.16881 4.29040 4.29217
10744	Alpha virt. eigenvalues -- 4.31511 4.37159 4.39390 4.45924 4.53168
10745	Alpha virt. eigenvalues -- 4.70365 5.03334 5.07642 5.16404 5.34761
10746	Alpha virt. eigenvalues -- 5.39397 5.41077 5.48773 5.57566 5.70884
10747	Alpha virt. eigenvalues -- 5.73099 5.80296 5.80628 5.81046 5.82271
10748	Alpha virt. eigenvalues -- 5.82522 5.85171 5.88950 5.91233 5.93482
10749	Alpha virt. eigenvalues -- 5.93681 5.96967 6.00423 6.07003 6.11191
10750	Alpha virt. eigenvalues -- 6.15477 6.16377 6.19395 6.22077 6.23300
10751	Alpha virt. eigenvalues -- 6.24902 6.30787 6.34721 6.34979 6.36674
10752	Alpha virt. eigenvalues -- 6.44224 6.48426 6.49737 6.52991 6.54235
10753	Alpha virt. eigenvalues -- 6.58366 6.59694 6.61173 6.66068 6.71831
10754	Alpha virt. eigenvalues -- 6.72155 6.77742 6.83372 6.85568 6.86097
10755	Alpha virt. eigenvalues -- 6.92168 6.94003 6.97659 7.06063 7.06703
10756	Alpha virt. eigenvalues -- 7.11636 7.14732 7.17172 7.22901 7.24316
10757	Alpha virt. eigenvalues -- 7.24412 7.32261 7.36547 7.37174 7.44605
10758	Alpha virt. eigenvalues -- 7.45682 7.47766 7.47933 7.50953 7.56381
10759	Alpha virt. eigenvalues -- 7.57978 7.59723 7.60388 7.65084 7.74246
10760	Alpha virt. eigenvalues -- 7.74946 7.76937 7.77434 7.78864 7.85300
10761	Alpha virt. eigenvalues -- 7.91671 7.92442 7.94494 7.96703 8.00788
10762	Alpha virt. eigenvalues -- 8.00985 8.01983 8.03334 8.05053 8.06874
10763	Alpha virt. eigenvalues -- 8.07186 8.09769 8.14104 8.16668 8.20185
10764	Alpha virt. eigenvalues -- 8.20696 8.23287 8.23959 8.27777 8.30340
10765	Alpha virt. eigenvalues -- 8.32113 8.34452 8.38191 8.41314 8.42979
10766	Alpha virt. eigenvalues -- 8.45175 8.46161 8.50915 8.52123 8.54849
10767	Alpha virt. eigenvalues -- 8.56028 8.59230 8.61289 8.67089 8.70318
10768	Alpha virt. eigenvalues -- 8.70501 8.76806 8.82849 8.84063 8.85879
10769	Alpha virt. eigenvalues -- 8.86783 8.88214 8.89360 8.89557 8.93229
10770	Alpha virt. eigenvalues -- 8.95796 8.97153 9.01071 9.08481 9.09258
10771	Alpha virt. eigenvalues -- 9.14856 9.15741 9.37250 9.40218 9.44521
10772	Alpha virt. eigenvalues -- 9.53251 9.66129 9.70474 9.71756 9.77041
10773	Alpha virt. eigenvalues -- 9.78668 9.88888 9.89825 9.93401 9.95613
10774	Alpha virt. eigenvalues -- 10.03045 10.07571 10.25008 10.39560 10.40619
10775	Alpha virt. eigenvalues -- 10.47440 10.56701 10.65809 10.70976 10.92138
10776	Alpha virt. eigenvalues -- 11.27495 11.39594 11.67678 11.77265 11.77592
10777	Alpha virt. eigenvalues -- 11.91024 12.02519 12.15245 13.31118 14.64388
10778	Alpha virt. eigenvalues -- 15.14680 24.72527 28.74028 29.02116 29.10871
10779	Alpha virt. eigenvalues -- 29.17040 38.27924 84.14589 148.08862 197.59638
10780	Alpha virt. eigenvalues -- 451.16222
10781	Condensed to atoms (all electrons):
10782	1 2 3 4 5 6
10783	1 S 15.603870 0.316305 0.353848 -0.005199 -0.000544 -0.000544
10784	2 H 0.316305 0.493150 -0.008772 0.058195 -0.005594 -0.005594
10785	3 H 0.353848 -0.008772 0.593862 0.006063 -0.000174 -0.000174
10786	4 N -0.005199 0.058195 0.006063 6.655069 0.299242 0.299242
10787	5 H -0.000544 -0.005594 -0.000174 0.299242 0.577830 0.006101
10788	6 H -0.000544 -0.005594 -0.000174 0.299242 0.006101 0.577830
10789	7 C 0.003550 -0.012558 -0.001027 0.270412 -0.041414 -0.041414
10790	8 H 0.000272 0.001990 0.000023 -0.053571 0.002593 0.002593
10791	9 H 0.001072 -0.000248 0.000073 -0.054702 -0.014150 -0.001269
10792	10 H 0.001072 -0.000248 0.000073 -0.054702 -0.001269 -0.014150
10793	7 8 9 10
10794	1 S 0.003550 0.000272 0.001072 0.001072
10795	2 H -0.012558 0.001990 -0.000248 -0.000248
10796	3 H -0.001027 0.000023 0.000073 0.000073
10797	4 N 0.270412 -0.053571 -0.054702 -0.054702
10798	5 H -0.041414 0.002593 -0.014150 -0.001269
10799	6 H -0.041414 0.002593 -0.001269 -0.014150
10800	7 C 4.611993 0.396836 0.415877 0.415877
10801	8 H 0.396836 0.645194 -0.017328 -0.017328
10802	9 H 0.415877 -0.017328 0.634258 -0.012993
10803	10 H 0.415877 -0.017328 -0.012993 0.634258
10804	Mulliken charges:
10805	1
10806	1 S -0.273702
10807	2 H 0.163374
10808	3 H 0.056205
10809	4 N -0.420049
10810	5 H 0.177378
10811	6 H 0.177378
10812	7 C -0.018132
10813	8 H 0.038726
10814	9 H 0.049410
10815	10 H 0.049410
10816	Sum of Mulliken charges = -0.00000
10817	Mulliken charges with hydrogens summed into heavy atoms:
10818	1
10819	1 S -0.054122
10820	4 N -0.065293
10821	7 C 0.119415
10822	APT charges:
10823	1
10824	1 S -0.270054
10825	2 H 0.275375
10826	3 H 0.036160
10827	4 N -0.502724
10828	5 H 0.122554
10829	6 H 0.122554
10830	7 C 0.297036
10831	8 H -0.065260
10832	9 H -0.007821
10833	10 H -0.007821
10834	Sum of APT charges = 0.00000
10835	APT charges with hydrogens summed into heavy atoms:
10836	1
10837	1 S 0.041481
10838	4 N -0.257616
10839	7 C 0.216134
10840	Electronic spatial extent (au): <R**2>= 547.4495
10841	Charge= 0.0000 electrons
10842	Dipole moment (field-independent basis, Debye):
10843	X= 2.5601 Y= -1.6438 Z= 0.0000 Tot= 3.0424
10844	Quadrupole moment (field-independent basis, Debye-Ang):
10845	XX= -27.3954 YY= -26.0981 ZZ= -29.5883
10846	XY= 0.2334 XZ= -0.0000 YZ= 0.0000
10847	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
10848	XX= 0.2985 YY= 1.5959 ZZ= -1.8944
10849	XY= 0.2334 XZ= -0.0000 YZ= 0.0000
10850	Octapole moment (field-independent basis, Debye-Ang**2):
10851	XXX= 15.4310 YYY= 5.7698 ZZZ= 0.0000 XYY= 2.8941
10852	XXY= -5.7579 XXZ= -0.0000 XZZ= 6.7081 YZZ= -5.4053
10853	YYZ= -0.0000 XYZ= 0.0000
10854	Hexadecapole moment (field-independent basis, Debye-Ang**3):
10855	XXXX= -242.9296 YYYY= -421.0171 ZZZZ= -51.2164 XXXY= 115.8409
10856	XXXZ= 0.0000 YYYX= 113.4226 YYYZ= 0.0000 ZZZX= -0.0000
10857	ZZZY= 0.0000 XXYY= -118.6301 XXZZ= -48.0544 YYZZ= -88.6109
10858	XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4401
10859	N-N= 1.020549464508D+02 E-N=-1.377112348493D+03 KE= 4.941830947967D+02
10860	Exact polarizability: 54.021 -5.356 58.987 -0.000 0.000 48.328
10861	Approx polarizability: 73.912 -2.908 76.531 -0.000 -0.000 67.525
10862	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
10863	-------------------------------------------------------------------
10864	Center Atomic Forces (Hartrees/Bohr)
10865	Number Number X Y Z
10866	-------------------------------------------------------------------
10867	1 16 -0.000042473 0.000005477 -0.000000000
10868	2 1 0.000014409 0.000012572 -0.000000000
10869	3 1 0.000014479 -0.000008078 0.000000000
10870	4 7 0.001070553 -0.000548316 0.000000000
10871	5 1 -0.000049044 0.000166274 0.000067241
10872	6 1 -0.000049044 0.000166274 -0.000067241
10873	7 6 -0.001324972 0.000621451 -0.000000000
10874	8 1 0.000427080 0.000360463 0.000000000
10875	9 1 -0.000030494 -0.000388059 0.000068246
10876	10 1 -0.000030494 -0.000388059 -0.000068246
10877	-------------------------------------------------------------------
10878	Cartesian Forces: Max 0.001324972 RMS 0.000377924
10879	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
10880	Re-enter D2Numr: normal mode 11 step-down number 1
10881	Basis read from rwf: (5D, 7F)
10882	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
10883	18 alpha electrons 18 beta electrons
10884	nuclear repulsion energy 102.0440410104 Hartrees.
10885	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
10886	Integral buffers will be 131072 words long.
10887	Raffenetti 2 integral format.
10888	Two-electron integral symmetry is turned off.
10889	Nuclear repulsion after empirical dispersion term = 102.0398877151 Hartrees.
10890	One-electron integrals computed using PRISM.
10891	NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436
10892	NBsUse= 434 1.00D-06 EigRej= 8.29D-07 NBFU= 434
10893	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
10894	B after Tr= 0.000235 0.000102 0.000000
10895	Rot= 1.000000 0.000000 -0.000000 0.000028 Ang= 0.00 deg.
10896	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
10897	Requested convergence on MAX density matrix=1.00D-06.
10898	Requested convergence on energy=1.00D-06.
10899	No special actions if energy rises.
10900	SCF Done: E(RB3LYP) = -495.361847717 A.U. after 6 cycles
10901	NFock= 6 Conv=0.32D-08 -V/T= 2.0024
10902	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
10903	Range of M.O.s used for correlation: 1 434
10904	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
10905	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
10906
10907	**** Warning!!: The largest alpha MO coefficient is 0.44760489D+02
10908
10909	Symmetrizing basis deriv contribution to polar:
10910	IMax=3 JMax=2 DiffMx= 0.00D+00
10911	G2DrvN: will do 11 centers at a time, making 1 passes.
10912	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
10913	End of G2Drv F.D. properties file 721 does not exist.
10914	End of G2Drv F.D. properties file 722 does not exist.
10915	End of G2Drv F.D. properties file 788 does not exist.
10916	IDoAtm=1111111111
10917	Differentiating once with respect to electric field.
10918	with respect to dipole field.
10919	Differentiating once with respect to nuclear coordinates.
10920	CalDSu exits because no D1Ps are significant.
10921	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
10922	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.94D+00.
10923	AX will form 30 AO Fock derivatives at one time.
10924	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.60D+00 6.83D-01.
10925	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.26D-01 6.63D-02.
10926	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.22D-04 4.25D-03.
10927	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.22D-06 1.47D-04.
10928	21 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.80D-09 6.53D-06.
10929	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.96D-12 1.94D-07.
10930	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.78D-15 7.39D-09.
10931	InvSVY: IOpt=1 It= 1 EMax= 3.55D-15
10932	Solved reduced A of dimension 178 with 33 vectors.
10933	Isotropic polarizability for W= 0.000000 53.78 Bohr**3.
10934	End of Minotr F.D. properties file 721 does not exist.
10935	End of Minotr F.D. properties file 722 does not exist.
10936	End of Minotr F.D. properties file 788 does not exist.
10937
10938	**********************************************************************
10939
10940	Population analysis using the SCF density.
10941
10942	**********************************************************************
10943
10944	Alpha occ. eigenvalues -- -88.83217 -14.31891 -10.20170 -7.91468 -5.87753
10945	Alpha occ. eigenvalues -- -5.87451 -5.86967 -0.89677 -0.71725 -0.67849
10946	Alpha occ. eigenvalues -- -0.51277 -0.46341 -0.43136 -0.41100 -0.38704
10947	Alpha occ. eigenvalues -- -0.34891 -0.26212 -0.24370
10948	Alpha virt. eigenvalues -- -0.01353 0.01101 0.01247 0.03067 0.03098
10949	Alpha virt. eigenvalues -- 0.04476 0.05565 0.06008 0.08123 0.08571
10950	Alpha virt. eigenvalues -- 0.09895 0.09966 0.10665 0.11788 0.13124
10951	Alpha virt. eigenvalues -- 0.14281 0.14762 0.14990 0.16175 0.17402
10952	Alpha virt. eigenvalues -- 0.18775 0.19300 0.19660 0.20487 0.20920
10953	Alpha virt. eigenvalues -- 0.21667 0.22697 0.24155 0.25760 0.25818
10954	Alpha virt. eigenvalues -- 0.26410 0.26730 0.27582 0.28351 0.28752
10955	Alpha virt. eigenvalues -- 0.29364 0.29993 0.30737 0.31106 0.31595
10956	Alpha virt. eigenvalues -- 0.31957 0.33500 0.35082 0.35485 0.36144
10957	Alpha virt. eigenvalues -- 0.37193 0.37263 0.37496 0.38751 0.39678
10958	Alpha virt. eigenvalues -- 0.40406 0.41729 0.43684 0.45301 0.46086
10959	Alpha virt. eigenvalues -- 0.47141 0.47172 0.49513 0.50128 0.50783
10960	Alpha virt. eigenvalues -- 0.51875 0.53140 0.53826 0.56451 0.56916
10961	Alpha virt. eigenvalues -- 0.59971 0.61734 0.62925 0.65515 0.68815
10962	Alpha virt. eigenvalues -- 0.69478 0.69814 0.73490 0.77451 0.78040
10963	Alpha virt. eigenvalues -- 0.80362 0.80943 0.82287 0.83585 0.83651
10964	Alpha virt. eigenvalues -- 0.85175 0.85866 0.88698 0.90408 0.94637
10965	Alpha virt. eigenvalues -- 0.95392 0.96028 0.98547 0.98844 1.00162
10966	Alpha virt. eigenvalues -- 1.02862 1.05386 1.06080 1.06636 1.07940
10967	Alpha virt. eigenvalues -- 1.09251 1.09732 1.10700 1.13141 1.14583
10968	Alpha virt. eigenvalues -- 1.15391 1.16761 1.17018 1.18037 1.19526
10969	Alpha virt. eigenvalues -- 1.20592 1.21989 1.22537 1.25367 1.26206
10970	Alpha virt. eigenvalues -- 1.27903 1.31178 1.31463 1.32164 1.32364
10971	Alpha virt. eigenvalues -- 1.35535 1.37232 1.43626 1.43775 1.44817
10972	Alpha virt. eigenvalues -- 1.46624 1.50547 1.53224 1.56503 1.60772
10973	Alpha virt. eigenvalues -- 1.69301 1.69367 1.77133 1.78474 1.84106
10974	Alpha virt. eigenvalues -- 1.85192 1.89684 1.91050 1.93439 1.98948
10975	Alpha virt. eigenvalues -- 2.00089 2.01212 2.02979 2.07380 2.10285
10976	Alpha virt. eigenvalues -- 2.13654 2.14971 2.16222 2.19514 2.22456
10977	Alpha virt. eigenvalues -- 2.23626 2.26486 2.27771 2.29672 2.30533
10978	Alpha virt. eigenvalues -- 2.32283 2.33729 2.37240 2.38036 2.41709
10979	Alpha virt. eigenvalues -- 2.42317 2.43324 2.47623 2.48295 2.49848
10980	Alpha virt. eigenvalues -- 2.50309 2.54035 2.56094 2.56939 2.57598
10981	Alpha virt. eigenvalues -- 2.61917 2.63170 2.64296 2.68233 2.69155
10982	Alpha virt. eigenvalues -- 2.70429 2.71224 2.74626 2.80149 2.80395
10983	Alpha virt. eigenvalues -- 2.81179 2.82468 2.82491 2.85041 2.88352
10984	Alpha virt. eigenvalues -- 2.88483 2.90539 2.92069 2.92599 2.94358
10985	Alpha virt. eigenvalues -- 2.94393 2.98479 3.00893 3.01452 3.05205
10986	Alpha virt. eigenvalues -- 3.07117 3.08645 3.09738 3.13262 3.14294
10987	Alpha virt. eigenvalues -- 3.15021 3.19159 3.19533 3.22345 3.25460
10988	Alpha virt. eigenvalues -- 3.25836 3.28621 3.31376 3.31491 3.33726
10989	Alpha virt. eigenvalues -- 3.35942 3.38809 3.39456 3.39945 3.45966
10990	Alpha virt. eigenvalues -- 3.46686 3.51312 3.52315 3.52849 3.54050
10991	Alpha virt. eigenvalues -- 3.58194 3.63350 3.69889 3.73474 3.77845
10992	Alpha virt. eigenvalues -- 3.78958 3.79432 3.85555 3.87094 3.89594
10993	Alpha virt. eigenvalues -- 3.96167 3.96519 4.00266 4.03757 4.07594
10994	Alpha virt. eigenvalues -- 4.11694 4.14754 4.16685 4.28986 4.29194
10995	Alpha virt. eigenvalues -- 4.31114 4.37402 4.39367 4.45861 4.53035
10996	Alpha virt. eigenvalues -- 4.70378 5.03268 5.07569 5.16527 5.34665
10997	Alpha virt. eigenvalues -- 5.39269 5.40989 5.48888 5.57345 5.71012
10998	Alpha virt. eigenvalues -- 5.73136 5.80253 5.80638 5.80935 5.82309
10999	Alpha virt. eigenvalues -- 5.82822 5.85356 5.88788 5.91170 5.93644
11000	Alpha virt. eigenvalues -- 5.93715 5.96937 6.00484 6.06839 6.11329
11001	Alpha virt. eigenvalues -- 6.15983 6.16383 6.19357 6.22256 6.22486
11002	Alpha virt. eigenvalues -- 6.25020 6.30949 6.34740 6.34843 6.36588
11003	Alpha virt. eigenvalues -- 6.44386 6.48228 6.50445 6.52939 6.54653
11004	Alpha virt. eigenvalues -- 6.57886 6.59794 6.61030 6.66113 6.71639
11005	Alpha virt. eigenvalues -- 6.72211 6.77442 6.83296 6.85556 6.85990
11006	Alpha virt. eigenvalues -- 6.91984 6.94423 6.97636 7.06349 7.06454
11007	Alpha virt. eigenvalues -- 7.11549 7.14417 7.17133 7.22775 7.24264
11008	Alpha virt. eigenvalues -- 7.24494 7.32144 7.36821 7.37186 7.44763
11009	Alpha virt. eigenvalues -- 7.45752 7.47687 7.47939 7.50754 7.56143
11010	Alpha virt. eigenvalues -- 7.57904 7.59851 7.60303 7.64956 7.74010
11011	Alpha virt. eigenvalues -- 7.75066 7.76921 7.77348 7.78808 7.85391
11012	Alpha virt. eigenvalues -- 7.91672 7.92229 7.94280 7.96881 8.00964
11013	Alpha virt. eigenvalues -- 8.01091 8.01934 8.03251 8.05005 8.06759
11014	Alpha virt. eigenvalues -- 8.07205 8.09696 8.13893 8.16818 8.20339
11015	Alpha virt. eigenvalues -- 8.20350 8.23139 8.23808 8.27767 8.30398
11016	Alpha virt. eigenvalues -- 8.32197 8.34254 8.38338 8.41401 8.42941
11017	Alpha virt. eigenvalues -- 8.45361 8.46148 8.50851 8.52104 8.54782
11018	Alpha virt. eigenvalues -- 8.56046 8.59378 8.61669 8.66663 8.69940
11019	Alpha virt. eigenvalues -- 8.70589 8.76758 8.82887 8.84118 8.85775
11020	Alpha virt. eigenvalues -- 8.86788 8.88000 8.89564 8.89795 8.93062
11021	Alpha virt. eigenvalues -- 8.95919 8.96880 9.01043 9.08581 9.09295
11022	Alpha virt. eigenvalues -- 9.14716 9.15787 9.36646 9.40356 9.43665
11023	Alpha virt. eigenvalues -- 9.53055 9.65964 9.70588 9.71707 9.76800
11024	Alpha virt. eigenvalues -- 9.78660 9.88960 9.89791 9.93633 9.95726
11025	Alpha virt. eigenvalues -- 10.03306 10.07477 10.24969 10.39705 10.40222
11026	Alpha virt. eigenvalues -- 10.47824 10.56319 10.65606 10.70964 10.92253
11027	Alpha virt. eigenvalues -- 11.27471 11.39750 11.67713 11.77344 11.77626
11028	Alpha virt. eigenvalues -- 11.91272 12.02391 12.15187 13.31046 14.64366
11029	Alpha virt. eigenvalues -- 15.14927 24.72330 28.74014 29.02056 29.11219
11030	Alpha virt. eigenvalues -- 29.16587 38.27952 84.14415 148.08802 197.59658
11031	Alpha virt. eigenvalues -- 451.15937
11032	Condensed to atoms (all electrons):
11033	1 2 3 4 5 6
11034	1 S 15.602579 0.316622 0.353853 -0.004936 -0.000614 -0.000614
11035	2 H 0.316622 0.494424 -0.009224 0.057625 -0.005614 -0.005614
11036	3 H 0.353853 -0.009224 0.594670 0.006118 -0.000166 -0.000166
11037	4 N -0.004936 0.057625 0.006118 6.651033 0.300460 0.300460
11038	5 H -0.000614 -0.005614 -0.000166 0.300460 0.576868 0.006009
11039	6 H -0.000614 -0.005614 -0.000166 0.300460 0.006009 0.576868
11040	7 C 0.003513 -0.012233 -0.001044 0.272618 -0.041595 -0.041595
11041	8 H 0.000278 0.001986 0.000024 -0.054450 0.002563 0.002563
11042	9 H 0.001069 -0.000148 0.000075 -0.054206 -0.013969 -0.001271
11043	10 H 0.001069 -0.000148 0.000075 -0.054206 -0.001271 -0.013969
11044	7 8 9 10
11045	1 S 0.003513 0.000278 0.001069 0.001069
11046	2 H -0.012233 0.001986 -0.000148 -0.000148
11047	3 H -0.001044 0.000024 0.000075 0.000075
11048	4 N 0.272618 -0.054450 -0.054206 -0.054206
11049	5 H -0.041595 0.002563 -0.013969 -0.001271
11050	6 H -0.041595 0.002563 -0.001271 -0.013969
11051	7 C 4.610391 0.395879 0.415773 0.415773
11052	8 H 0.395879 0.646906 -0.017037 -0.017037
11053	9 H 0.415773 -0.017037 0.633458 -0.013606
11054	10 H 0.415773 -0.017037 -0.013606 0.633458
11055	Mulliken charges:
11056	1
11057	1 S -0.272819
11058	2 H 0.162324
11059	3 H 0.055785
11060	4 N -0.420516
11061	5 H 0.177328
11062	6 H 0.177328
11063	7 C -0.017480
11064	8 H 0.038326
11065	9 H 0.049862
11066	10 H 0.049862
11067	Sum of Mulliken charges = -0.00000
11068	Mulliken charges with hydrogens summed into heavy atoms:
11069	1
11070	1 S -0.054710
11071	4 N -0.065860
11072	7 C 0.120570
11073	APT charges:
11074	1
11075	1 S -0.269637
11076	2 H 0.274725
11077	3 H 0.036301
11078	4 N -0.504517
11079	5 H 0.123266
11080	6 H 0.123266
11081	7 C 0.297570
11082	8 H -0.065702
11083	9 H -0.007637
11084	10 H -0.007637
11085	Sum of APT charges = 0.00000
11086	APT charges with hydrogens summed into heavy atoms:
11087	1
11088	1 S 0.041390
11089	4 N -0.257985
11090	7 C 0.216595
11091	Electronic spatial extent (au): <R**2>= 547.4865
11092	Charge= -0.0000 electrons
11093	Dipole moment (field-independent basis, Debye):
11094	X= 2.5527 Y= -1.6398 Z= 0.0000 Tot= 3.0340
11095	Quadrupole moment (field-independent basis, Debye-Ang):
11096	XX= -27.3783 YY= -26.1362 ZZ= -29.5782
11097	XY= 0.2622 XZ= 0.0000 YZ= -0.0000
11098	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
11099	XX= 0.3193 YY= 1.5614 ZZ= -1.8807
11100	XY= 0.2622 XZ= 0.0000 YZ= -0.0000
11101	Octapole moment (field-independent basis, Debye-Ang**2):
11102	XXX= 15.3120 YYY= 5.7185 ZZZ= 0.0000 XYY= 2.8900
11103	XXY= -5.7078 XXZ= 0.0000 XZZ= 6.7079 YZZ= -5.4220
11104	YYZ= 0.0000 XYZ= -0.0000
11105	Hexadecapole moment (field-independent basis, Debye-Ang**3):
11106	XXXX= -242.8884 YYYY= -421.7064 ZZZZ= -51.2082 XXXY= 115.7857
11107	XXXZ= -0.0000 YYYX= 113.6701 YYYZ= -0.0000 ZZZX= -0.0000
11108	ZZZY= 0.0000 XXYY= -118.6780 XXZZ= -48.0421 YYZZ= -88.5711
11109	XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4295
11110	N-N= 1.020398877151D+02 E-N=-1.377082564430D+03 KE= 4.941816700222D+02
11111	Exact polarizability: 54.047 -5.354 58.977 -0.000 0.000 48.325
11112	Approx polarizability: 74.039 -2.877 76.473 -0.000 -0.000 67.506
11113	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
11114	-------------------------------------------------------------------
11115	Center Atomic Forces (Hartrees/Bohr)
11116	Number Number X Y Z
11117	-------------------------------------------------------------------
11118	1 16 0.000977551 0.000310798 -0.000000000
11119	2 1 -0.000444593 -0.000717756 0.000000000
11120	3 1 -0.000598217 0.000339140 0.000000000
11121	4 7 0.000075724 0.000033002 -0.000000000
11122	5 1 0.000007389 -0.000025212 -0.000000164
11123	6 1 0.000007389 -0.000025212 0.000000164
11124	7 6 -0.000044151 0.000089714 0.000000000
11125	8 1 0.000014871 0.000019211 -0.000000000
11126	9 1 0.000002018 -0.000011843 0.000005278
11127	10 1 0.000002018 -0.000011843 -0.000005278
11128	-------------------------------------------------------------------
11129	Cartesian Forces: Max 0.000977551 RMS 0.000274290
11130	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
11131	Re-enter D2Numr: normal mode 12 step-up number 1
11132	Basis read from rwf: (5D, 7F)
11133	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
11134	18 alpha electrons 18 beta electrons
11135	nuclear repulsion energy 102.0504551667 Hartrees.
11136	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
11137	Integral buffers will be 131072 words long.
11138	Raffenetti 2 integral format.
11139	Two-electron integral symmetry is turned off.
11140	Nuclear repulsion after empirical dispersion term = 102.0462960761 Hartrees.
11141	One-electron integrals computed using PRISM.
11142	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
11143	NBsUse= 434 1.00D-06 EigRej= 8.27D-07 NBFU= 434
11144	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
11145	B after Tr= -0.000235 -0.000102 -0.000000
11146	Rot= 1.000000 -0.000000 0.000000 -0.000028 Ang= -0.00 deg.
11147	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
11148	Requested convergence on MAX density matrix=1.00D-06.
11149	Requested convergence on energy=1.00D-06.
11150	No special actions if energy rises.
11151	SCF Done: E(RB3LYP) = -495.361847724 A.U. after 6 cycles
11152	NFock= 6 Conv=0.32D-08 -V/T= 2.0024
11153	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
11154	Range of M.O.s used for correlation: 1 434
11155	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
11156	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
11157
11158	**** Warning!!: The largest alpha MO coefficient is 0.44608152D+02
11159
11160	Symmetrizing basis deriv contribution to polar:
11161	IMax=3 JMax=2 DiffMx= 0.00D+00
11162	G2DrvN: will do 11 centers at a time, making 1 passes.
11163	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
11164	End of G2Drv F.D. properties file 721 does not exist.
11165	End of G2Drv F.D. properties file 722 does not exist.
11166	End of G2Drv F.D. properties file 788 does not exist.
11167	IDoAtm=1111111111
11168	Differentiating once with respect to electric field.
11169	with respect to dipole field.
11170	Differentiating once with respect to nuclear coordinates.
11171	CalDSu exits because no D1Ps are significant.
11172	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
11173	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.28D+01 1.98D+00.
11174	AX will form 30 AO Fock derivatives at one time.
11175	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.51D+00 6.92D-01.
11176	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.20D-01 6.63D-02.
11177	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 3.97D-04 4.25D-03.
11178	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.09D-06 1.46D-04.
11179	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.58D-09 7.07D-06.
11180	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.69D-12 2.00D-07.
11181	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.53D-15 7.91D-09.
11182	InvSVY: IOpt=1 It= 1 EMax= 3.55D-15
11183	Solved reduced A of dimension 177 with 33 vectors.
11184	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
11185	End of Minotr F.D. properties file 721 does not exist.
11186	End of Minotr F.D. properties file 722 does not exist.
11187	End of Minotr F.D. properties file 788 does not exist.
11188
11189	**********************************************************************
11190
11191	Population analysis using the SCF density.
11192
11193	**********************************************************************
11194
11195	Alpha occ. eigenvalues -- -88.83199 -14.31909 -10.20183 -7.91452 -5.87741
11196	Alpha occ. eigenvalues -- -5.87431 -5.86953 -0.89697 -0.71704 -0.67864
11197	Alpha occ. eigenvalues -- -0.51293 -0.46378 -0.43220 -0.41215 -0.38721
11198	Alpha occ. eigenvalues -- -0.34717 -0.26224 -0.24362
11199	Alpha virt. eigenvalues -- -0.01358 0.01104 0.01255 0.03066 0.03161
11200	Alpha virt. eigenvalues -- 0.04476 0.05583 0.06004 0.08122 0.08557
11201	Alpha virt. eigenvalues -- 0.09818 0.09953 0.10674 0.11842 0.13136
11202	Alpha virt. eigenvalues -- 0.14228 0.14757 0.14971 0.16164 0.17408
11203	Alpha virt. eigenvalues -- 0.18814 0.19285 0.19667 0.20499 0.20920
11204	Alpha virt. eigenvalues -- 0.21654 0.22715 0.24163 0.25696 0.25822
11205	Alpha virt. eigenvalues -- 0.26395 0.26719 0.27602 0.28349 0.28698
11206	Alpha virt. eigenvalues -- 0.29357 0.30019 0.30740 0.31100 0.31619
11207	Alpha virt. eigenvalues -- 0.31958 0.33512 0.35100 0.35479 0.36126
11208	Alpha virt. eigenvalues -- 0.37196 0.37264 0.37497 0.38714 0.39656
11209	Alpha virt. eigenvalues -- 0.40386 0.41795 0.43682 0.45304 0.46078
11210	Alpha virt. eigenvalues -- 0.47153 0.47256 0.49493 0.50119 0.50800
11211	Alpha virt. eigenvalues -- 0.51878 0.53313 0.53835 0.56547 0.56906
11212	Alpha virt. eigenvalues -- 0.59917 0.61743 0.62949 0.65563 0.68806
11213	Alpha virt. eigenvalues -- 0.69404 0.69933 0.73517 0.77373 0.78021
11214	Alpha virt. eigenvalues -- 0.80362 0.80991 0.82139 0.83619 0.83861
11215	Alpha virt. eigenvalues -- 0.85164 0.86075 0.88696 0.90374 0.94556
11216	Alpha virt. eigenvalues -- 0.95441 0.95974 0.98594 0.98889 1.00134
11217	Alpha virt. eigenvalues -- 1.02868 1.05503 1.05962 1.06617 1.07981
11218	Alpha virt. eigenvalues -- 1.09192 1.09716 1.10657 1.13100 1.14520
11219	Alpha virt. eigenvalues -- 1.15490 1.16734 1.17069 1.18068 1.19533
11220	Alpha virt. eigenvalues -- 1.20688 1.21969 1.22596 1.25413 1.26200
11221	Alpha virt. eigenvalues -- 1.27910 1.31210 1.31404 1.32170 1.32371
11222	Alpha virt. eigenvalues -- 1.35638 1.37341 1.43633 1.43774 1.44864
11223	Alpha virt. eigenvalues -- 1.46774 1.50642 1.53161 1.56696 1.60834
11224	Alpha virt. eigenvalues -- 1.69282 1.69542 1.77135 1.78459 1.84306
11225	Alpha virt. eigenvalues -- 1.85187 1.89529 1.90769 1.93413 1.98471
11226	Alpha virt. eigenvalues -- 2.00182 2.01526 2.02756 2.07542 2.10382
11227	Alpha virt. eigenvalues -- 2.13907 2.14994 2.16614 2.19802 2.22453
11228	Alpha virt. eigenvalues -- 2.23555 2.26309 2.27853 2.29695 2.30432
11229	Alpha virt. eigenvalues -- 2.32206 2.33692 2.37247 2.38048 2.41757
11230	Alpha virt. eigenvalues -- 2.42276 2.43489 2.47596 2.48566 2.49796
11231	Alpha virt. eigenvalues -- 2.50295 2.53990 2.55953 2.56982 2.57710
11232	Alpha virt. eigenvalues -- 2.62178 2.62911 2.64464 2.67838 2.69185
11233	Alpha virt. eigenvalues -- 2.70650 2.71703 2.74640 2.80158 2.80427
11234	Alpha virt. eigenvalues -- 2.80688 2.82447 2.82461 2.85063 2.88345
11235	Alpha virt. eigenvalues -- 2.88600 2.90603 2.92187 2.92566 2.94441
11236	Alpha virt. eigenvalues -- 2.94531 2.98398 3.00849 3.01574 3.04953
11237	Alpha virt. eigenvalues -- 3.07347 3.08541 3.09544 3.13208 3.14275
11238	Alpha virt. eigenvalues -- 3.14853 3.19353 3.20212 3.22278 3.25471
11239	Alpha virt. eigenvalues -- 3.26141 3.27901 3.31340 3.31671 3.34021
11240	Alpha virt. eigenvalues -- 3.35913 3.39000 3.39490 3.39966 3.45667
11241	Alpha virt. eigenvalues -- 3.46911 3.51417 3.52319 3.53027 3.54165
11242	Alpha virt. eigenvalues -- 3.58381 3.63391 3.69989 3.73692 3.77737
11243	Alpha virt. eigenvalues -- 3.78890 3.79438 3.85440 3.87090 3.89491
11244	Alpha virt. eigenvalues -- 3.96295 3.96414 3.99517 4.03552 4.07483
11245	Alpha virt. eigenvalues -- 4.11900 4.14989 4.16925 4.28996 4.29165
11246	Alpha virt. eigenvalues -- 4.31568 4.37437 4.39448 4.46044 4.53158
11247	Alpha virt. eigenvalues -- 4.70298 5.03618 5.07567 5.16540 5.34682
11248	Alpha virt. eigenvalues -- 5.39246 5.40953 5.48824 5.57348 5.70997
11249	Alpha virt. eigenvalues -- 5.73039 5.80185 5.80649 5.81032 5.82273
11250	Alpha virt. eigenvalues -- 5.82331 5.84963 5.89079 5.91127 5.93629
11251	Alpha virt. eigenvalues -- 5.93709 5.96937 6.00468 6.06826 6.11170
11252	Alpha virt. eigenvalues -- 6.15066 6.16371 6.19339 6.22191 6.24071
11253	Alpha virt. eigenvalues -- 6.24865 6.30943 6.34725 6.34799 6.36549
11254	Alpha virt. eigenvalues -- 6.44445 6.48593 6.49099 6.53228 6.54511
11255	Alpha virt. eigenvalues -- 6.59049 6.59592 6.61012 6.66147 6.71780
11256	Alpha virt. eigenvalues -- 6.72175 6.77442 6.83567 6.85540 6.86199
11257	Alpha virt. eigenvalues -- 6.91963 6.93548 6.97698 7.06402 7.07127
11258	Alpha virt. eigenvalues -- 7.11846 7.14493 7.17114 7.22806 7.24310
11259	Alpha virt. eigenvalues -- 7.24500 7.32466 7.36840 7.37161 7.44784
11260	Alpha virt. eigenvalues -- 7.45714 7.47742 7.47937 7.50717 7.56532
11261	Alpha virt. eigenvalues -- 7.57914 7.59910 7.60320 7.64934 7.73988
11262	Alpha virt. eigenvalues -- 7.75057 7.76950 7.77336 7.78830 7.85330
11263	Alpha virt. eigenvalues -- 7.91715 7.92247 7.94491 7.96593 8.00873
11264	Alpha virt. eigenvalues -- 8.01000 8.02032 8.03424 8.05110 8.06629
11265	Alpha virt. eigenvalues -- 8.07215 8.09437 8.13968 8.16581 8.19558
11266	Alpha virt. eigenvalues -- 8.20388 8.23133 8.24381 8.27792 8.30441
11267	Alpha virt. eigenvalues -- 8.32215 8.34239 8.38117 8.41399 8.42912
11268	Alpha virt. eigenvalues -- 8.45364 8.46107 8.50857 8.52137 8.54763
11269	Alpha virt. eigenvalues -- 8.55730 8.59287 8.60920 8.67586 8.70032
11270	Alpha virt. eigenvalues -- 8.70649 8.76692 8.82947 8.83998 8.86071
11271	Alpha virt. eigenvalues -- 8.86735 8.88197 8.89575 8.89771 8.93247
11272	Alpha virt. eigenvalues -- 8.95628 8.96931 9.01158 9.08586 9.09579
11273	Alpha virt. eigenvalues -- 9.14726 9.15924 9.36649 9.40176 9.43581
11274	Alpha virt. eigenvalues -- 9.53252 9.66037 9.70572 9.71781 9.77113
11275	Alpha virt. eigenvalues -- 9.78703 9.88986 9.89781 9.93615 9.95751
11276	Alpha virt. eigenvalues -- 10.03288 10.07475 10.24913 10.39597 10.40982
11277	Alpha virt. eigenvalues -- 10.47851 10.56263 10.65592 10.70892 10.92172
11278	Alpha virt. eigenvalues -- 11.27458 11.39777 11.67671 11.77334 11.77615
11279	Alpha virt. eigenvalues -- 11.91258 12.02388 12.15373 13.31074 14.64388
11280	Alpha virt. eigenvalues -- 15.14963 24.72675 28.74042 29.02022 29.10538
11281	Alpha virt. eigenvalues -- 29.17447 38.27955 84.14716 148.08773 197.59667
11282	Alpha virt. eigenvalues -- 451.16426
11283	Condensed to atoms (all electrons):
11284	1 2 3 4 5 6
11285	1 S 15.605087 0.316157 0.353860 -0.005171 -0.000518 -0.000518
11286	2 H 0.316157 0.492278 -0.008350 0.058645 -0.005535 -0.005535
11287	3 H 0.353860 -0.008350 0.593171 0.006003 -0.000176 -0.000176
11288	4 N -0.005171 0.058645 0.006003 6.653217 0.299893 0.299893
11289	5 H -0.000518 -0.005535 -0.000176 0.299893 0.576710 0.006179
11290	6 H -0.000518 -0.005535 -0.000176 0.299893 0.006179 0.576710
11291	7 C 0.003506 -0.012771 -0.000999 0.270815 -0.041486 -0.041486
11292	8 H 0.000283 0.002008 0.000023 -0.054397 0.002746 0.002746
11293	9 H 0.001008 -0.000188 0.000071 -0.054288 -0.013990 -0.001215
11294	10 H 0.001008 -0.000188 0.000071 -0.054288 -0.001215 -0.013990
11295	7 8 9 10
11296	1 S 0.003506 0.000283 0.001008 0.001008
11297	2 H -0.012771 0.002008 -0.000188 -0.000188
11298	3 H -0.000999 0.000023 0.000071 0.000071
11299	4 N 0.270815 -0.054397 -0.054288 -0.054288
11300	5 H -0.041486 0.002746 -0.013990 -0.001215
11301	6 H -0.041486 0.002746 -0.001215 -0.013990
11302	7 C 4.611669 0.395938 0.416149 0.416149
11303	8 H 0.395938 0.646631 -0.017160 -0.017160
11304	9 H 0.416149 -0.017160 0.633529 -0.013616
11305	10 H 0.416149 -0.017160 -0.013616 0.633529
11306	Mulliken charges:
11307	1
11308	1 S -0.274702
11309	2 H 0.163478
11310	3 H 0.056504
11311	4 N -0.420321
11312	5 H 0.177392
11313	6 H 0.177392
11314	7 C -0.017484
11315	8 H 0.038342
11316	9 H 0.049699
11317	10 H 0.049699
11318	Sum of Mulliken charges = -0.00000
11319	Mulliken charges with hydrogens summed into heavy atoms:
11320	1
11321	1 S -0.054720
11322	4 N -0.065537
11323	7 C 0.120258
11324	APT charges:
11325	1
11326	1 S -0.270895
11327	2 H 0.276311
11328	3 H 0.036050
11329	4 N -0.505215
11330	5 H 0.123247
11331	6 H 0.123247
11332	7 C 0.297961
11333	8 H -0.065621
11334	9 H -0.007542
11335	10 H -0.007542
11336	Sum of APT charges = 0.00000
11337	APT charges with hydrogens summed into heavy atoms:
11338	1
11339	1 S 0.041466
11340	4 N -0.258721
11341	7 C 0.217256
11342	Electronic spatial extent (au): <R**2>= 547.5273
11343	Charge= -0.0000 electrons
11344	Dipole moment (field-independent basis, Debye):
11345	X= 2.5618 Y= -1.6449 Z= -0.0000 Tot= 3.0444
11346	Quadrupole moment (field-independent basis, Debye-Ang):
11347	XX= -27.4214 YY= -26.0859 ZZ= -29.5771
11348	XY= 0.2393 XZ= -0.0000 YZ= 0.0000
11349	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
11350	XX= 0.2734 YY= 1.6090 ZZ= -1.8823
11351	XY= 0.2393 XZ= -0.0000 YZ= 0.0000
11352	Octapole moment (field-independent basis, Debye-Ang**2):
11353	XXX= 15.5184 YYY= 5.9272 ZZZ= -0.0000 XYY= 2.8171
11354	XXY= -5.7668 XXZ= -0.0000 XZZ= 6.7270 YZZ= -5.4257
11355	YYZ= -0.0000 XYZ= 0.0000
11356	Hexadecapole moment (field-independent basis, Debye-Ang**3):
11357	XXXX= -243.1811 YYYY= -420.9391 ZZZZ= -51.2112 XXXY= 115.9681
11358	XXXZ= 0.0000 YYYX= 113.3943 YYYZ= 0.0000 ZZZX= 0.0000
11359	ZZZY= -0.0000 XXYY= -118.6624 XXZZ= -48.0517 YYZZ= -88.5658
11360	XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4517
11361	N-N= 1.020462960761D+02 E-N=-1.377094036679D+03 KE= 4.941816901943D+02
11362	Exact polarizability: 54.030 -5.378 59.005 0.000 0.000 48.335
11363	Approx polarizability: 73.843 -2.957 76.569 0.000 -0.000 67.534
11364	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
11365	-------------------------------------------------------------------
11366	Center Atomic Forces (Hartrees/Bohr)
11367	Number Number X Y Z
11368	-------------------------------------------------------------------
11369	1 16 -0.000966893 -0.000311260 0.000000000
11370	2 1 0.000436998 0.000722548 -0.000000000
11371	3 1 0.000594924 -0.000342427 -0.000000000
11372	4 7 -0.000074652 -0.000033811 0.000000000
11373	5 1 -0.000007825 0.000025429 0.000000275
11374	6 1 -0.000007825 0.000025429 -0.000000275
11375	7 6 0.000044337 -0.000089897 -0.000000000
11376	8 1 -0.000014608 -0.000019589 0.000000000
11377	9 1 -0.000002228 0.000011789 -0.000005083
11378	10 1 -0.000002228 0.000011789 0.000005083
11379	-------------------------------------------------------------------
11380	Cartesian Forces: Max 0.000966893 RMS 0.000272954
11381	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
11382	Re-enter D2Numr: normal mode 12 step-down number 1
11383	Basis read from rwf: (5D, 7F)
11384	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
11385	18 alpha electrons 18 beta electrons
11386	nuclear repulsion energy 102.0472703253 Hartrees.
11387	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
11388	Integral buffers will be 131072 words long.
11389	Raffenetti 2 integral format.
11390	Two-electron integral symmetry is turned off.
11391	Nuclear repulsion after empirical dispersion term = 102.0431141363 Hartrees.
11392	One-electron integrals computed using PRISM.
11393	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
11394	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434
11395	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
11396	B after Tr= -0.000000 0.000000 0.000062
11397	Rot= 1.000000 0.000166 -0.000204 0.000000 Ang= 0.03 deg.
11398	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
11399	Requested convergence on MAX density matrix=1.00D-06.
11400	Requested convergence on energy=1.00D-06.
11401	No special actions if energy rises.
11402	SCF Done: E(RB3LYP) = -495.361845958 A.U. after 6 cycles
11403	NFock= 6 Conv=0.34D-08 -V/T= 2.0024
11404	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
11405	Range of M.O.s used for correlation: 1 434
11406	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
11407	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
11408
11409	**** Warning!!: The largest alpha MO coefficient is 0.44581934D+02
11410
11411	Symmetrizing basis deriv contribution to polar:
11412	IMax=3 JMax=2 DiffMx= 0.00D+00
11413	G2DrvN: will do 11 centers at a time, making 1 passes.
11414	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
11415	End of G2Drv F.D. properties file 721 does not exist.
11416	End of G2Drv F.D. properties file 722 does not exist.
11417	End of G2Drv F.D. properties file 788 does not exist.
11418	IDoAtm=1111111111
11419	Differentiating once with respect to electric field.
11420	with respect to dipole field.
11421	Differentiating once with respect to nuclear coordinates.
11422	CalDSu exits because no D1Ps are significant.
11423	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
11424	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
11425	AX will form 30 AO Fock derivatives at one time.
11426	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01.
11427	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02.
11428	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03.
11429	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04.
11430	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.81D-06.
11431	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07.
11432	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.81D-09.
11433	InvSVY: IOpt=1 It= 1 EMax= 6.22D-15
11434	Solved reduced A of dimension 177 with 33 vectors.
11435	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
11436	End of Minotr F.D. properties file 721 does not exist.
11437	End of Minotr F.D. properties file 722 does not exist.
11438	End of Minotr F.D. properties file 788 does not exist.
11439
11440	**********************************************************************
11441
11442	Population analysis using the SCF density.
11443
11444	**********************************************************************
11445
11446	Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20177 -7.91460 -5.87747
11447	Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856
11448	Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43178 -0.41160 -0.38710
11449	Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366
11450	Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130
11451	Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08123 0.08564
11452	Alpha virt. eigenvalues -- 0.09859 0.09957 0.10670 0.11815 0.13130
11453	Alpha virt. eigenvalues -- 0.14254 0.14759 0.14980 0.16170 0.17405
11454	Alpha virt. eigenvalues -- 0.18794 0.19292 0.19664 0.20493 0.20920
11455	Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25820
11456	Alpha virt. eigenvalues -- 0.26403 0.26724 0.27593 0.28350 0.28725
11457	Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31608
11458	Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36135
11459	Alpha virt. eigenvalues -- 0.37195 0.37259 0.37499 0.38733 0.39667
11460	Alpha virt. eigenvalues -- 0.40395 0.41764 0.43681 0.45304 0.46081
11461	Alpha virt. eigenvalues -- 0.47148 0.47215 0.49502 0.50124 0.50792
11462	Alpha virt. eigenvalues -- 0.51877 0.53226 0.53832 0.56499 0.56911
11463	Alpha virt. eigenvalues -- 0.59943 0.61738 0.62937 0.65539 0.68808
11464	Alpha virt. eigenvalues -- 0.69443 0.69875 0.73502 0.77409 0.78033
11465	Alpha virt. eigenvalues -- 0.80362 0.80968 0.82215 0.83635 0.83732
11466	Alpha virt. eigenvalues -- 0.85169 0.85958 0.88696 0.90391 0.94598
11467	Alpha virt. eigenvalues -- 0.95414 0.96000 0.98563 0.98876 1.00148
11468	Alpha virt. eigenvalues -- 1.02863 1.05443 1.06021 1.06631 1.07961
11469	Alpha virt. eigenvalues -- 1.09222 1.09724 1.10678 1.13121 1.14551
11470	Alpha virt. eigenvalues -- 1.15440 1.16744 1.17043 1.18051 1.19531
11471	Alpha virt. eigenvalues -- 1.20641 1.21981 1.22566 1.25384 1.26210
11472	Alpha virt. eigenvalues -- 1.27905 1.31193 1.31431 1.32162 1.32378
11473	Alpha virt. eigenvalues -- 1.35591 1.37285 1.43624 1.43777 1.44843
11474	Alpha virt. eigenvalues -- 1.46705 1.50584 1.53192 1.56604 1.60799
11475	Alpha virt. eigenvalues -- 1.69273 1.69471 1.77119 1.78480 1.84200
11476	Alpha virt. eigenvalues -- 1.85203 1.89605 1.90915 1.93427 1.98708
11477	Alpha virt. eigenvalues -- 2.00150 2.01365 2.02863 2.07456 2.10332
11478	Alpha virt. eigenvalues -- 2.13797 2.14971 2.16424 2.19651 2.22451
11479	Alpha virt. eigenvalues -- 2.23586 2.26407 2.27744 2.29712 2.30496
11480	Alpha virt. eigenvalues -- 2.32256 2.33710 2.37240 2.38049 2.41727
11481	Alpha virt. eigenvalues -- 2.42307 2.43396 2.47609 2.48432 2.49814
11482	Alpha virt. eigenvalues -- 2.50307 2.54017 2.56025 2.56953 2.57659
11483	Alpha virt. eigenvalues -- 2.62045 2.63041 2.64379 2.68034 2.69171
11484	Alpha virt. eigenvalues -- 2.70539 2.71465 2.74636 2.80157 2.80408
11485	Alpha virt. eigenvalues -- 2.80936 2.82446 2.82485 2.85054 2.88348
11486	Alpha virt. eigenvalues -- 2.88541 2.90571 2.92113 2.92592 2.94361
11487	Alpha virt. eigenvalues -- 2.94498 2.98433 3.00867 3.01525 3.05080
11488	Alpha virt. eigenvalues -- 3.07231 3.08593 3.09626 3.13246 3.14289
11489	Alpha virt. eigenvalues -- 3.14937 3.19246 3.19879 3.22309 3.25476
11490	Alpha virt. eigenvalues -- 3.25995 3.28269 3.31348 3.31584 3.33877
11491	Alpha virt. eigenvalues -- 3.35915 3.38893 3.39482 3.39962 3.45823
11492	Alpha virt. eigenvalues -- 3.46799 3.51353 3.52315 3.52948 3.54112
11493	Alpha virt. eigenvalues -- 3.58289 3.63374 3.69941 3.73584 3.77788
11494	Alpha virt. eigenvalues -- 3.78905 3.79450 3.85501 3.87089 3.89543
11495	Alpha virt. eigenvalues -- 3.96150 3.96552 3.99914 4.03627 4.07542
11496	Alpha virt. eigenvalues -- 4.11795 4.14863 4.16796 4.28939 4.29243
11497	Alpha virt. eigenvalues -- 4.31366 4.37419 4.39380 4.45957 4.53096
11498	Alpha virt. eigenvalues -- 4.70332 5.03438 5.07566 5.16534 5.34673
11499	Alpha virt. eigenvalues -- 5.39255 5.40978 5.48859 5.57355 5.70995
11500	Alpha virt. eigenvalues -- 5.73090 5.80205 5.80653 5.81016 5.82291
11501	Alpha virt. eigenvalues -- 5.82546 5.85158 5.88944 5.91144 5.93628
11502	Alpha virt. eigenvalues -- 5.93716 5.96944 6.00475 6.06833 6.11256
11503	Alpha virt. eigenvalues -- 6.15503 6.16374 6.19345 6.22214 6.23276
11504	Alpha virt. eigenvalues -- 6.24932 6.30936 6.34679 6.34874 6.36578
11505	Alpha virt. eigenvalues -- 6.44411 6.48433 6.49804 6.53103 6.54577
11506	Alpha virt. eigenvalues -- 6.58453 6.59654 6.61049 6.66163 6.71696
11507	Alpha virt. eigenvalues -- 6.72198 6.77424 6.83421 6.85542 6.86094
11508	Alpha virt. eigenvalues -- 6.91990 6.94037 6.97671 7.06341 7.06785
11509	Alpha virt. eigenvalues -- 7.11682 7.14449 7.17119 7.22783 7.24048
11510	Alpha virt. eigenvalues -- 7.24738 7.32309 7.36817 7.37184 7.44736
11511	Alpha virt. eigenvalues -- 7.45771 7.47667 7.47991 7.50731 7.56345
11512	Alpha virt. eigenvalues -- 7.57909 7.59845 7.60345 7.64945 7.73980
11513	Alpha virt. eigenvalues -- 7.75067 7.76928 7.77363 7.78824 7.85364
11514	Alpha virt. eigenvalues -- 7.91670 7.92261 7.94378 7.96744 8.00868
11515	Alpha virt. eigenvalues -- 8.01095 8.01988 8.03348 8.05052 8.06711
11516	Alpha virt. eigenvalues -- 8.07202 8.09573 8.13930 8.16711 8.19942
11517	Alpha virt. eigenvalues -- 8.20372 8.23232 8.23975 8.27780 8.30420
11518	Alpha virt. eigenvalues -- 8.32205 8.34246 8.38228 8.41391 8.42928
11519	Alpha virt. eigenvalues -- 8.45352 8.46136 8.50846 8.52123 8.54760
11520	Alpha virt. eigenvalues -- 8.55896 8.59330 8.61289 8.67122 8.69921
11521	Alpha virt. eigenvalues -- 8.70672 8.76745 8.82918 8.84061 8.85923
11522	Alpha virt. eigenvalues -- 8.86748 8.88091 8.89382 8.89963 8.93162
11523	Alpha virt. eigenvalues -- 8.95780 8.96917 9.01104 9.08414 9.09582
11524	Alpha virt. eigenvalues -- 9.14695 9.15871 9.36636 9.40223 9.43679
11525	Alpha virt. eigenvalues -- 9.53148 9.65996 9.70571 9.71745 9.76940
11526	Alpha virt. eigenvalues -- 9.78685 9.88924 9.89825 9.93623 9.95755
11527	Alpha virt. eigenvalues -- 10.03271 10.07509 10.24939 10.39638 10.40594
11528	Alpha virt. eigenvalues -- 10.47824 10.56274 10.65597 10.70949 10.92206
11529	Alpha virt. eigenvalues -- 11.27461 11.39761 11.67691 11.77324 11.77626
11530	Alpha virt. eigenvalues -- 11.91268 12.02383 12.15278 13.31050 14.64375
11531	Alpha virt. eigenvalues -- 15.14931 24.72508 28.74028 29.02035 29.10877
11532	Alpha virt. eigenvalues -- 29.17017 38.27949 84.14571 148.08782 197.59658
11533	Alpha virt. eigenvalues -- 451.16191
11534	Condensed to atoms (all electrons):
11535	1 2 3 4 5 6
11536	1 S 15.603827 0.316380 0.353865 -0.005052 -0.000564 -0.000569
11537	2 H 0.316380 0.493365 -0.008795 0.058142 -0.005568 -0.005579
11538	3 H 0.353865 -0.008795 0.593929 0.006060 -0.000174 -0.000167
11539	4 N -0.005052 0.058142 0.006060 6.652082 0.300565 0.299804
11540	5 H -0.000564 -0.005568 -0.000174 0.300565 0.575769 0.006090
11541	6 H -0.000569 -0.005579 -0.000167 0.299804 0.006090 0.577800
11542	7 C 0.003510 -0.012505 -0.001021 0.271704 -0.040982 -0.042095
11543	8 H 0.000280 0.001997 0.000023 -0.054420 0.002566 0.002740
11544	9 H 0.001060 -0.000211 0.000073 -0.054569 -0.014051 -0.001279
11545	10 H 0.001018 -0.000125 0.000072 -0.053916 -0.001208 -0.013904
11546	7 8 9 10
11547	1 S 0.003510 0.000280 0.001060 0.001018
11548	2 H -0.012505 0.001997 -0.000211 -0.000125
11549	3 H -0.001021 0.000023 0.000073 0.000072
11550	4 N 0.271704 -0.054420 -0.054569 -0.053916
11551	5 H -0.040982 0.002566 -0.014051 -0.001208
11552	6 H -0.042095 0.002740 -0.001279 -0.013904
11553	7 C 4.611047 0.395909 0.415233 0.416677
11554	8 H 0.395909 0.646767 -0.016848 -0.017351
11555	9 H 0.415233 -0.016848 0.635337 -0.013611
11556	10 H 0.416677 -0.017351 -0.013611 0.631664
11557	Mulliken charges:
11558	1
11559	1 S -0.273755
11560	2 H 0.162900
11561	3 H 0.056135
11562	4 N -0.420401
11563	5 H 0.177556
11564	6 H 0.177159
11565	7 C -0.017478
11566	8 H 0.038336
11567	9 H 0.048864
11568	10 H 0.050684
11569	Sum of Mulliken charges = -0.00000
11570	Mulliken charges with hydrogens summed into heavy atoms:
11571	1
11572	1 S -0.054720
11573	4 N -0.065686
11574	7 C 0.120406
11575	APT charges:
11576	1
11577	1 S -0.270249
11578	2 H 0.275507
11579	3 H 0.036168
11580	4 N -0.504879
11581	5 H 0.123861
11582	6 H 0.122662
11583	7 C 0.297765
11584	8 H -0.065661
11585	9 H -0.008061
11586	10 H -0.007114
11587	Sum of APT charges = 0.00000
11588	APT charges with hydrogens summed into heavy atoms:
11589	1
11590	1 S 0.041426
11591	4 N -0.258356
11592	7 C 0.216930
11593	Electronic spatial extent (au): <R**2>= 547.5069
11594	Charge= 0.0000 electrons
11595	Dipole moment (field-independent basis, Debye):
11596	X= 2.5572 Y= -1.6423 Z= 0.0002 Tot= 3.0392
11597	Quadrupole moment (field-independent basis, Debye-Ang):
11598	XX= -27.3999 YY= -26.1110 ZZ= -29.5777
11599	XY= 0.2508 XZ= 0.0152 YZ= 0.0135
11600	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
11601	XX= 0.2963 YY= 1.5852 ZZ= -1.8815
11602	XY= 0.2508 XZ= 0.0152 YZ= 0.0135
11603	Octapole moment (field-independent basis, Debye-Ang**2):
11604	XXX= 15.4149 YYY= 5.8236 ZZZ= -0.0039 XYY= 2.8532
11605	XXY= -5.7370 XXZ= 0.0268 XZZ= 6.7173 YZZ= -5.4237
11606	YYZ= -0.0197 XYZ= 0.0024
11607	Hexadecapole moment (field-independent basis, Debye-Ang**3):
11608	XXXX= -243.0350 YYYY= -421.3226 ZZZZ= -51.2100 XXXY= 115.8775
11609	XXXZ= 0.0676 YYYX= 113.5325 YYYZ= -0.0167 ZZZX= -0.0180
11610	ZZZY= -0.0028 XXYY= -118.6704 XXZZ= -48.0472 YYZZ= -88.5683
11611	XXYZ= 0.0232 YYXZ= 0.0098 ZZXY= 41.4406
11612	N-N= 1.020431141363D+02 E-N=-1.377088343196D+03 KE= 4.941816639320D+02
11613	Exact polarizability: 54.039 -5.366 58.991 0.007 0.006 48.330
11614	Approx polarizability: 73.940 -2.917 76.520 0.011 0.024 67.521
11615	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
11616	-------------------------------------------------------------------
11617	Center Atomic Forces (Hartrees/Bohr)
11618	Number Number X Y Z
11619	-------------------------------------------------------------------
11620	1 16 -0.000000050 -0.000000272 0.000005336
11621	2 1 -0.000000097 0.000000005 -0.000010006
11622	3 1 0.000000116 0.000000219 -0.000002157
11623	4 7 0.000010571 0.000001272 -0.001550399
11624	5 1 -0.000298442 -0.000514670 0.000110254
11625	6 1 0.000292266 0.000517308 0.000123355
11626	7 6 -0.000003406 -0.000005151 0.001852061
11627	8 1 -0.000001585 0.000002201 -0.000352432
11628	9 1 -0.000341955 -0.000225126 -0.000090167
11629	10 1 0.000342581 0.000224213 -0.000085846
11630	-------------------------------------------------------------------
11631	Cartesian Forces: Max 0.001852061 RMS 0.000484543
11632	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
11633	Re-enter D2Numr: normal mode 13 step-up number 1
11634	Basis read from rwf: (5D, 7F)
11635	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
11636	18 alpha electrons 18 beta electrons
11637	nuclear repulsion energy 102.0472703216 Hartrees.
11638	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
11639	Integral buffers will be 131072 words long.
11640	Raffenetti 2 integral format.
11641	Two-electron integral symmetry is turned off.
11642	Nuclear repulsion after empirical dispersion term = 102.0431141326 Hartrees.
11643	One-electron integrals computed using PRISM.
11644	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
11645	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434
11646	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
11647	B after Tr= 0.000000 -0.000000 -0.000062
11648	Rot= 1.000000 -0.000166 0.000204 0.000000 Ang= -0.03 deg.
11649	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
11650	Requested convergence on MAX density matrix=1.00D-06.
11651	Requested convergence on energy=1.00D-06.
11652	No special actions if energy rises.
11653	SCF Done: E(RB3LYP) = -495.361845958 A.U. after 6 cycles
11654	NFock= 6 Conv=0.34D-08 -V/T= 2.0024
11655	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
11656	Range of M.O.s used for correlation: 1 434
11657	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
11658	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
11659
11660	**** Warning!!: The largest alpha MO coefficient is 0.44581934D+02
11661
11662	Symmetrizing basis deriv contribution to polar:
11663	IMax=3 JMax=2 DiffMx= 0.00D+00
11664	G2DrvN: will do 11 centers at a time, making 1 passes.
11665	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
11666	End of G2Drv F.D. properties file 721 does not exist.
11667	End of G2Drv F.D. properties file 722 does not exist.
11668	End of G2Drv F.D. properties file 788 does not exist.
11669	IDoAtm=1111111111
11670	Differentiating once with respect to electric field.
11671	with respect to dipole field.
11672	Differentiating once with respect to nuclear coordinates.
11673	CalDSu exits because no D1Ps are significant.
11674	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
11675	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
11676	AX will form 30 AO Fock derivatives at one time.
11677	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01.
11678	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02.
11679	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03.
11680	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04.
11681	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.81D-06.
11682	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07.
11683	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-15 7.79D-09.
11684	InvSVY: IOpt=1 It= 1 EMax= 5.33D-15
11685	Solved reduced A of dimension 177 with 33 vectors.
11686	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
11687	End of Minotr F.D. properties file 721 does not exist.
11688	End of Minotr F.D. properties file 722 does not exist.
11689	End of Minotr F.D. properties file 788 does not exist.
11690
11691	**********************************************************************
11692
11693	Population analysis using the SCF density.
11694
11695	**********************************************************************
11696
11697	Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20177 -7.91460 -5.87747
11698	Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856
11699	Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43178 -0.41160 -0.38710
11700	Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366
11701	Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130
11702	Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08123 0.08564
11703	Alpha virt. eigenvalues -- 0.09859 0.09957 0.10670 0.11815 0.13130
11704	Alpha virt. eigenvalues -- 0.14254 0.14759 0.14980 0.16170 0.17405
11705	Alpha virt. eigenvalues -- 0.18794 0.19292 0.19664 0.20493 0.20920
11706	Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25820
11707	Alpha virt. eigenvalues -- 0.26403 0.26724 0.27593 0.28350 0.28725
11708	Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31608
11709	Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36135
11710	Alpha virt. eigenvalues -- 0.37195 0.37259 0.37499 0.38733 0.39667
11711	Alpha virt. eigenvalues -- 0.40395 0.41764 0.43681 0.45304 0.46081
11712	Alpha virt. eigenvalues -- 0.47148 0.47215 0.49502 0.50124 0.50792
11713	Alpha virt. eigenvalues -- 0.51877 0.53226 0.53832 0.56499 0.56911
11714	Alpha virt. eigenvalues -- 0.59943 0.61738 0.62937 0.65539 0.68808
11715	Alpha virt. eigenvalues -- 0.69443 0.69875 0.73502 0.77409 0.78033
11716	Alpha virt. eigenvalues -- 0.80362 0.80968 0.82215 0.83635 0.83732
11717	Alpha virt. eigenvalues -- 0.85169 0.85958 0.88696 0.90391 0.94598
11718	Alpha virt. eigenvalues -- 0.95414 0.96000 0.98563 0.98876 1.00148
11719	Alpha virt. eigenvalues -- 1.02863 1.05443 1.06021 1.06631 1.07961
11720	Alpha virt. eigenvalues -- 1.09222 1.09724 1.10678 1.13121 1.14551
11721	Alpha virt. eigenvalues -- 1.15440 1.16744 1.17043 1.18051 1.19531
11722	Alpha virt. eigenvalues -- 1.20641 1.21981 1.22566 1.25384 1.26210
11723	Alpha virt. eigenvalues -- 1.27905 1.31193 1.31431 1.32162 1.32378
11724	Alpha virt. eigenvalues -- 1.35591 1.37285 1.43624 1.43777 1.44843
11725	Alpha virt. eigenvalues -- 1.46705 1.50584 1.53192 1.56604 1.60799
11726	Alpha virt. eigenvalues -- 1.69273 1.69471 1.77119 1.78480 1.84200
11727	Alpha virt. eigenvalues -- 1.85203 1.89605 1.90915 1.93427 1.98708
11728	Alpha virt. eigenvalues -- 2.00150 2.01365 2.02863 2.07456 2.10332
11729	Alpha virt. eigenvalues -- 2.13797 2.14971 2.16424 2.19651 2.22451
11730	Alpha virt. eigenvalues -- 2.23586 2.26407 2.27744 2.29712 2.30496
11731	Alpha virt. eigenvalues -- 2.32256 2.33710 2.37240 2.38049 2.41727
11732	Alpha virt. eigenvalues -- 2.42307 2.43396 2.47609 2.48432 2.49814
11733	Alpha virt. eigenvalues -- 2.50307 2.54017 2.56025 2.56953 2.57659
11734	Alpha virt. eigenvalues -- 2.62045 2.63041 2.64379 2.68034 2.69171
11735	Alpha virt. eigenvalues -- 2.70539 2.71465 2.74636 2.80157 2.80408
11736	Alpha virt. eigenvalues -- 2.80936 2.82446 2.82485 2.85054 2.88348
11737	Alpha virt. eigenvalues -- 2.88541 2.90571 2.92113 2.92592 2.94361
11738	Alpha virt. eigenvalues -- 2.94498 2.98433 3.00867 3.01525 3.05080
11739	Alpha virt. eigenvalues -- 3.07231 3.08593 3.09626 3.13246 3.14289
11740	Alpha virt. eigenvalues -- 3.14937 3.19246 3.19879 3.22309 3.25476
11741	Alpha virt. eigenvalues -- 3.25995 3.28269 3.31348 3.31584 3.33877
11742	Alpha virt. eigenvalues -- 3.35915 3.38893 3.39482 3.39962 3.45823
11743	Alpha virt. eigenvalues -- 3.46799 3.51353 3.52315 3.52948 3.54112
11744	Alpha virt. eigenvalues -- 3.58289 3.63374 3.69941 3.73584 3.77788
11745	Alpha virt. eigenvalues -- 3.78905 3.79450 3.85501 3.87089 3.89543
11746	Alpha virt. eigenvalues -- 3.96150 3.96552 3.99914 4.03627 4.07542
11747	Alpha virt. eigenvalues -- 4.11795 4.14863 4.16796 4.28939 4.29243
11748	Alpha virt. eigenvalues -- 4.31366 4.37419 4.39380 4.45957 4.53096
11749	Alpha virt. eigenvalues -- 4.70332 5.03438 5.07566 5.16534 5.34673
11750	Alpha virt. eigenvalues -- 5.39255 5.40978 5.48859 5.57355 5.70995
11751	Alpha virt. eigenvalues -- 5.73090 5.80205 5.80653 5.81016 5.82291
11752	Alpha virt. eigenvalues -- 5.82546 5.85158 5.88944 5.91144 5.93628
11753	Alpha virt. eigenvalues -- 5.93716 5.96944 6.00475 6.06833 6.11256
11754	Alpha virt. eigenvalues -- 6.15503 6.16374 6.19345 6.22214 6.23276
11755	Alpha virt. eigenvalues -- 6.24932 6.30936 6.34679 6.34874 6.36578
11756	Alpha virt. eigenvalues -- 6.44411 6.48433 6.49804 6.53103 6.54577
11757	Alpha virt. eigenvalues -- 6.58453 6.59654 6.61049 6.66163 6.71696
11758	Alpha virt. eigenvalues -- 6.72198 6.77424 6.83421 6.85542 6.86094
11759	Alpha virt. eigenvalues -- 6.91990 6.94037 6.97671 7.06341 7.06785
11760	Alpha virt. eigenvalues -- 7.11682 7.14449 7.17119 7.22783 7.24048
11761	Alpha virt. eigenvalues -- 7.24738 7.32309 7.36817 7.37184 7.44736
11762	Alpha virt. eigenvalues -- 7.45771 7.47667 7.47991 7.50731 7.56345
11763	Alpha virt. eigenvalues -- 7.57909 7.59845 7.60345 7.64945 7.73980
11764	Alpha virt. eigenvalues -- 7.75067 7.76928 7.77363 7.78824 7.85364
11765	Alpha virt. eigenvalues -- 7.91670 7.92261 7.94378 7.96744 8.00868
11766	Alpha virt. eigenvalues -- 8.01095 8.01988 8.03348 8.05052 8.06711
11767	Alpha virt. eigenvalues -- 8.07202 8.09573 8.13930 8.16711 8.19942
11768	Alpha virt. eigenvalues -- 8.20372 8.23232 8.23975 8.27780 8.30420
11769	Alpha virt. eigenvalues -- 8.32205 8.34246 8.38228 8.41391 8.42928
11770	Alpha virt. eigenvalues -- 8.45352 8.46136 8.50846 8.52123 8.54760
11771	Alpha virt. eigenvalues -- 8.55896 8.59330 8.61289 8.67122 8.69921
11772	Alpha virt. eigenvalues -- 8.70672 8.76745 8.82918 8.84061 8.85923
11773	Alpha virt. eigenvalues -- 8.86748 8.88091 8.89382 8.89963 8.93162
11774	Alpha virt. eigenvalues -- 8.95780 8.96917 9.01104 9.08414 9.09582
11775	Alpha virt. eigenvalues -- 9.14695 9.15871 9.36636 9.40223 9.43679
11776	Alpha virt. eigenvalues -- 9.53148 9.65996 9.70571 9.71745 9.76940
11777	Alpha virt. eigenvalues -- 9.78685 9.88924 9.89825 9.93623 9.95755
11778	Alpha virt. eigenvalues -- 10.03271 10.07509 10.24939 10.39638 10.40594
11779	Alpha virt. eigenvalues -- 10.47824 10.56274 10.65597 10.70949 10.92206
11780	Alpha virt. eigenvalues -- 11.27461 11.39761 11.67691 11.77324 11.77626
11781	Alpha virt. eigenvalues -- 11.91268 12.02383 12.15278 13.31050 14.64375
11782	Alpha virt. eigenvalues -- 15.14931 24.72508 28.74028 29.02035 29.10877
11783	Alpha virt. eigenvalues -- 29.17017 38.27949 84.14571 148.08782 197.59658
11784	Alpha virt. eigenvalues -- 451.16191
11785	Condensed to atoms (all electrons):
11786	1 2 3 4 5 6
11787	1 S 15.603827 0.316380 0.353865 -0.005052 -0.000569 -0.000564
11788	2 H 0.316380 0.493365 -0.008795 0.058142 -0.005579 -0.005568
11789	3 H 0.353865 -0.008795 0.593929 0.006060 -0.000167 -0.000174
11790	4 N -0.005052 0.058142 0.006060 6.652082 0.299804 0.300565
11791	5 H -0.000569 -0.005579 -0.000167 0.299804 0.577800 0.006090
11792	6 H -0.000564 -0.005568 -0.000174 0.300565 0.006090 0.575769
11793	7 C 0.003510 -0.012505 -0.001021 0.271704 -0.042095 -0.040982
11794	8 H 0.000280 0.001997 0.000023 -0.054420 0.002740 0.002566
11795	9 H 0.001018 -0.000125 0.000072 -0.053916 -0.013904 -0.001208
11796	10 H 0.001060 -0.000211 0.000073 -0.054569 -0.001279 -0.014051
11797	7 8 9 10
11798	1 S 0.003510 0.000280 0.001018 0.001060
11799	2 H -0.012505 0.001997 -0.000125 -0.000211
11800	3 H -0.001021 0.000023 0.000072 0.000073
11801	4 N 0.271704 -0.054420 -0.053916 -0.054569
11802	5 H -0.042095 0.002740 -0.013904 -0.001279
11803	6 H -0.040982 0.002566 -0.001208 -0.014051
11804	7 C 4.611047 0.395909 0.416677 0.415233
11805	8 H 0.395909 0.646767 -0.017351 -0.016848
11806	9 H 0.416677 -0.017351 0.631664 -0.013611
11807	10 H 0.415233 -0.016848 -0.013611 0.635337
11808	Mulliken charges:
11809	1
11810	1 S -0.273755
11811	2 H 0.162900
11812	3 H 0.056135
11813	4 N -0.420401
11814	5 H 0.177159
11815	6 H 0.177556
11816	7 C -0.017478
11817	8 H 0.038336
11818	9 H 0.050684
11819	10 H 0.048864
11820	Sum of Mulliken charges = -0.00000
11821	Mulliken charges with hydrogens summed into heavy atoms:
11822	1
11823	1 S -0.054720
11824	4 N -0.065686
11825	7 C 0.120406
11826	APT charges:
11827	1
11828	1 S -0.270249
11829	2 H 0.275507
11830	3 H 0.036168
11831	4 N -0.504879
11832	5 H 0.122662
11833	6 H 0.123861
11834	7 C 0.297765
11835	8 H -0.065661
11836	9 H -0.007114
11837	10 H -0.008061
11838	Sum of APT charges = 0.00000
11839	APT charges with hydrogens summed into heavy atoms:
11840	1
11841	1 S 0.041426
11842	4 N -0.258356
11843	7 C 0.216930
11844	Electronic spatial extent (au): <R**2>= 547.5069
11845	Charge= 0.0000 electrons
11846	Dipole moment (field-independent basis, Debye):
11847	X= 2.5572 Y= -1.6423 Z= -0.0002 Tot= 3.0392
11848	Quadrupole moment (field-independent basis, Debye-Ang):
11849	XX= -27.3999 YY= -26.1110 ZZ= -29.5777
11850	XY= 0.2508 XZ= -0.0152 YZ= -0.0135
11851	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
11852	XX= 0.2963 YY= 1.5852 ZZ= -1.8815
11853	XY= 0.2508 XZ= -0.0152 YZ= -0.0135
11854	Octapole moment (field-independent basis, Debye-Ang**2):
11855	XXX= 15.4149 YYY= 5.8236 ZZZ= 0.0039 XYY= 2.8532
11856	XXY= -5.7370 XXZ= -0.0268 XZZ= 6.7173 YZZ= -5.4237
11857	YYZ= 0.0197 XYZ= -0.0024
11858	Hexadecapole moment (field-independent basis, Debye-Ang**3):
11859	XXXX= -243.0350 YYYY= -421.3226 ZZZZ= -51.2100 XXXY= 115.8775
11860	XXXZ= -0.0676 YYYX= 113.5325 YYYZ= 0.0167 ZZZX= 0.0180
11861	ZZZY= 0.0028 XXYY= -118.6704 XXZZ= -48.0472 YYZZ= -88.5683
11862	XXYZ= -0.0232 YYXZ= -0.0098 ZZXY= 41.4406
11863	N-N= 1.020431141326D+02 E-N=-1.377088343188D+03 KE= 4.941816639315D+02
11864	Exact polarizability: 54.039 -5.366 58.991 -0.007 -0.006 48.330
11865	Approx polarizability: 73.940 -2.917 76.520 -0.011 -0.024 67.521
11866	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
11867	-------------------------------------------------------------------
11868	Center Atomic Forces (Hartrees/Bohr)
11869	Number Number X Y Z
11870	-------------------------------------------------------------------
11871	1 16 -0.000000050 -0.000000272 -0.000005336
11872	2 1 -0.000000097 0.000000005 0.000010006
11873	3 1 0.000000116 0.000000219 0.000002157
11874	4 7 0.000010571 0.000001272 0.001550399
11875	5 1 0.000292266 0.000517308 -0.000123355
11876	6 1 -0.000298442 -0.000514670 -0.000110254
11877	7 6 -0.000003406 -0.000005151 -0.001852061
11878	8 1 -0.000001585 0.000002201 0.000352432
11879	9 1 0.000342581 0.000224214 0.000085846
11880	10 1 -0.000341954 -0.000225126 0.000090167
11881	-------------------------------------------------------------------
11882	Cartesian Forces: Max 0.001852061 RMS 0.000484543
11883	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
11884	Re-enter D2Numr: normal mode 13 step-down number 1
11885	Basis read from rwf: (5D, 7F)
11886	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
11887	18 alpha electrons 18 beta electrons
11888	nuclear repulsion energy 102.0468241388 Hartrees.
11889	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
11890	Integral buffers will be 131072 words long.
11891	Raffenetti 2 integral format.
11892	Two-electron integral symmetry is turned off.
11893	Nuclear repulsion after empirical dispersion term = 102.0426669666 Hartrees.
11894	One-electron integrals computed using PRISM.
11895	NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436
11896	NBsUse= 434 1.00D-06 EigRej= 8.37D-07 NBFU= 434
11897	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
11898	B after Tr= 0.000280 0.000270 0.000000
11899	Rot= 1.000000 -0.000000 0.000000 -0.000050 Ang= -0.01 deg.
11900	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
11901	Requested convergence on MAX density matrix=1.00D-06.
11902	Requested convergence on energy=1.00D-06.
11903	No special actions if energy rises.
11904	SCF Done: E(RB3LYP) = -495.361843658 A.U. after 6 cycles
11905	NFock= 6 Conv=0.95D-08 -V/T= 2.0024
11906	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
11907	Range of M.O.s used for correlation: 1 434
11908	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
11909	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
11910
11911	**** Warning!!: The largest alpha MO coefficient is 0.44408577D+02
11912
11913	Symmetrizing basis deriv contribution to polar:
11914	IMax=3 JMax=2 DiffMx= 0.00D+00
11915	G2DrvN: will do 11 centers at a time, making 1 passes.
11916	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
11917	End of G2Drv F.D. properties file 721 does not exist.
11918	End of G2Drv F.D. properties file 722 does not exist.
11919	End of G2Drv F.D. properties file 788 does not exist.
11920	IDoAtm=1111111111
11921	Differentiating once with respect to electric field.
11922	with respect to dipole field.
11923	Differentiating once with respect to nuclear coordinates.
11924	CalDSu exits because no D1Ps are significant.
11925	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
11926	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
11927	AX will form 30 AO Fock derivatives at one time.
11928	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.56D+00 6.89D-01.
11929	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.65D-02.
11930	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.26D-03.
11931	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.47D-04.
11932	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.86D-06.
11933	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.83D-12 2.01D-07.
11934	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-15 7.86D-09.
11935	InvSVY: IOpt=1 It= 1 EMax= 4.44D-15
11936	Solved reduced A of dimension 177 with 33 vectors.
11937	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
11938	End of Minotr F.D. properties file 721 does not exist.
11939	End of Minotr F.D. properties file 722 does not exist.
11940	End of Minotr F.D. properties file 788 does not exist.
11941
11942	**********************************************************************
11943
11944	Population analysis using the SCF density.
11945
11946	**********************************************************************
11947
11948	Alpha occ. eigenvalues -- -88.83206 -14.31874 -10.20185 -7.91458 -5.87745
11949	Alpha occ. eigenvalues -- -5.87439 -5.86959 -0.89665 -0.71712 -0.67840
11950	Alpha occ. eigenvalues -- -0.51285 -0.46339 -0.43137 -0.41163 -0.38772
11951	Alpha occ. eigenvalues -- -0.34803 -0.26201 -0.24365
11952	Alpha virt. eigenvalues -- -0.01359 0.01103 0.01260 0.03065 0.03130
11953	Alpha virt. eigenvalues -- 0.04475 0.05571 0.06004 0.08106 0.08558
11954	Alpha virt. eigenvalues -- 0.09858 0.09954 0.10667 0.11815 0.13126
11955	Alpha virt. eigenvalues -- 0.14258 0.14761 0.15009 0.16164 0.17410
11956	Alpha virt. eigenvalues -- 0.18791 0.19279 0.19658 0.20494 0.20916
11957	Alpha virt. eigenvalues -- 0.21653 0.22702 0.24152 0.25725 0.25835
11958	Alpha virt. eigenvalues -- 0.26397 0.26722 0.27572 0.28350 0.28722
11959	Alpha virt. eigenvalues -- 0.29338 0.30011 0.30749 0.31114 0.31613
11960	Alpha virt. eigenvalues -- 0.31941 0.33501 0.35093 0.35497 0.36095
11961	Alpha virt. eigenvalues -- 0.37190 0.37336 0.37567 0.38762 0.39659
11962	Alpha virt. eigenvalues -- 0.40398 0.41782 0.43588 0.45300 0.45973
11963	Alpha virt. eigenvalues -- 0.47141 0.47208 0.49482 0.50044 0.50784
11964	Alpha virt. eigenvalues -- 0.51900 0.53202 0.53795 0.56501 0.56876
11965	Alpha virt. eigenvalues -- 0.59975 0.61783 0.62911 0.65578 0.68903
11966	Alpha virt. eigenvalues -- 0.69497 0.69882 0.73526 0.77386 0.77981
11967	Alpha virt. eigenvalues -- 0.80381 0.80980 0.82201 0.83572 0.83768
11968	Alpha virt. eigenvalues -- 0.85141 0.86006 0.88648 0.90398 0.94631
11969	Alpha virt. eigenvalues -- 0.95426 0.95981 0.98545 0.98857 1.00373
11970	Alpha virt. eigenvalues -- 1.03122 1.05499 1.06066 1.06659 1.07961
11971	Alpha virt. eigenvalues -- 1.09216 1.09709 1.10691 1.13153 1.14620
11972	Alpha virt. eigenvalues -- 1.15458 1.16700 1.17058 1.18033 1.19371
11973	Alpha virt. eigenvalues -- 1.20647 1.21896 1.22519 1.25354 1.26172
11974	Alpha virt. eigenvalues -- 1.27900 1.31183 1.31424 1.32155 1.32424
11975	Alpha virt. eigenvalues -- 1.35524 1.37262 1.43554 1.43598 1.44711
11976	Alpha virt. eigenvalues -- 1.46692 1.50658 1.53249 1.56671 1.60881
11977	Alpha virt. eigenvalues -- 1.69442 1.69459 1.77164 1.78504 1.84204
11978	Alpha virt. eigenvalues -- 1.85220 1.89675 1.90973 1.93480 1.98702
11979	Alpha virt. eigenvalues -- 2.00081 2.01367 2.02799 2.07520 2.10322
11980	Alpha virt. eigenvalues -- 2.13535 2.14987 2.16268 2.19489 2.22245
11981	Alpha virt. eigenvalues -- 2.23555 2.26365 2.27918 2.29763 2.30583
11982	Alpha virt. eigenvalues -- 2.32428 2.33758 2.37231 2.38236 2.41820
11983	Alpha virt. eigenvalues -- 2.42279 2.43379 2.47577 2.48559 2.49891
11984	Alpha virt. eigenvalues -- 2.50262 2.54020 2.56128 2.57256 2.57776
11985	Alpha virt. eigenvalues -- 2.62110 2.63151 2.64477 2.67983 2.69244
11986	Alpha virt. eigenvalues -- 2.70598 2.71457 2.74496 2.80128 2.80424
11987	Alpha virt. eigenvalues -- 2.80956 2.82381 2.82483 2.85029 2.88348
11988	Alpha virt. eigenvalues -- 2.88547 2.90454 2.92074 2.92436 2.94030
11989	Alpha virt. eigenvalues -- 2.94457 2.98146 3.00935 3.00972 3.04867
11990	Alpha virt. eigenvalues -- 3.07214 3.08634 3.09237 3.13250 3.14270
11991	Alpha virt. eigenvalues -- 3.14875 3.19209 3.19869 3.22280 3.25658
11992	Alpha virt. eigenvalues -- 3.26066 3.28284 3.31402 3.31537 3.33726
11993	Alpha virt. eigenvalues -- 3.36251 3.38884 3.39681 3.39998 3.45824
11994	Alpha virt. eigenvalues -- 3.46876 3.51401 3.52418 3.53218 3.54141
11995	Alpha virt. eigenvalues -- 3.58358 3.63386 3.69903 3.73473 3.77745
11996	Alpha virt. eigenvalues -- 3.78989 3.79178 3.85080 3.86853 3.89665
11997	Alpha virt. eigenvalues -- 3.96324 3.96794 3.99892 4.03573 4.07568
11998	Alpha virt. eigenvalues -- 4.11937 4.14755 4.16926 4.28966 4.29290
11999	Alpha virt. eigenvalues -- 4.31381 4.37352 4.39409 4.45981 4.53089
12000	Alpha virt. eigenvalues -- 4.70319 5.03403 5.07278 5.16265 5.34821
12001	Alpha virt. eigenvalues -- 5.39695 5.40894 5.48891 5.57385 5.71287
12002	Alpha virt. eigenvalues -- 5.73426 5.80168 5.80427 5.80994 5.82289
12003	Alpha virt. eigenvalues -- 5.82540 5.85160 5.88957 5.91162 5.93225
12004	Alpha virt. eigenvalues -- 5.93758 5.96798 6.00453 6.06693 6.11305
12005	Alpha virt. eigenvalues -- 6.15482 6.15756 6.19247 6.22213 6.23274
12006	Alpha virt. eigenvalues -- 6.24782 6.30940 6.34688 6.35055 6.37065
12007	Alpha virt. eigenvalues -- 6.44454 6.48358 6.49800 6.53066 6.54399
12008	Alpha virt. eigenvalues -- 6.58419 6.59958 6.61210 6.66194 6.71869
12009	Alpha virt. eigenvalues -- 6.72325 6.77645 6.83315 6.85460 6.86095
12010	Alpha virt. eigenvalues -- 6.92532 6.94017 6.97679 7.06808 7.06915
12011	Alpha virt. eigenvalues -- 7.11806 7.14656 7.17451 7.22625 7.23987
12012	Alpha virt. eigenvalues -- 7.24454 7.32199 7.36687 7.36910 7.44935
12013	Alpha virt. eigenvalues -- 7.45042 7.47441 7.47630 7.50253 7.56306
12014	Alpha virt. eigenvalues -- 7.57640 7.59986 7.60073 7.64440 7.73689
12015	Alpha virt. eigenvalues -- 7.74968 7.77167 7.77317 7.78489 7.85247
12016	Alpha virt. eigenvalues -- 7.91730 7.92204 7.94367 7.96746 8.01032
12017	Alpha virt. eigenvalues -- 8.01047 8.02036 8.03332 8.05047 8.06766
12018	Alpha virt. eigenvalues -- 8.07223 8.09699 8.14075 8.16903 8.19881
12019	Alpha virt. eigenvalues -- 8.20315 8.23101 8.23968 8.27870 8.30439
12020	Alpha virt. eigenvalues -- 8.32261 8.34192 8.38300 8.41296 8.42978
12021	Alpha virt. eigenvalues -- 8.45052 8.45696 8.50800 8.52097 8.54890
12022	Alpha virt. eigenvalues -- 8.55767 8.59221 8.61386 8.67109 8.70187
12023	Alpha virt. eigenvalues -- 8.70548 8.77377 8.82753 8.84059 8.85896
12024	Alpha virt. eigenvalues -- 8.86756 8.88212 8.89309 8.90512 8.93379
12025	Alpha virt. eigenvalues -- 8.95881 8.97394 9.01050 9.08755 9.09936
12026	Alpha virt. eigenvalues -- 9.14898 9.15939 9.36356 9.40401 9.44024
12027	Alpha virt. eigenvalues -- 9.53246 9.65932 9.70703 9.72072 9.77062
12028	Alpha virt. eigenvalues -- 9.78371 9.88424 9.88687 9.93461 9.95638
12029	Alpha virt. eigenvalues -- 10.02919 10.07009 10.24491 10.39585 10.40562
12030	Alpha virt. eigenvalues -- 10.47926 10.56381 10.65407 10.70913 10.92039
12031	Alpha virt. eigenvalues -- 11.27395 11.39749 11.67771 11.77353 11.77559
12032	Alpha virt. eigenvalues -- 11.91248 12.02106 12.15022 13.31837 14.64419
12033	Alpha virt. eigenvalues -- 15.14909 24.72500 28.74031 29.01915 29.10875
12034	Alpha virt. eigenvalues -- 29.17010 38.28061 84.14564 148.08632 197.59776
12035	Alpha virt. eigenvalues -- 451.16177
12036	Condensed to atoms (all electrons):
12037	1 2 3 4 5 6
12038	1 S 15.604032 0.316441 0.353878 -0.005037 -0.000580 -0.000580
12039	2 H 0.316441 0.493459 -0.008726 0.058723 -0.005665 -0.005665
12040	3 H 0.353878 -0.008726 0.593808 0.006100 -0.000173 -0.000173
12041	4 N -0.005037 0.058723 0.006100 6.655129 0.300382 0.300382
12042	5 H -0.000580 -0.005665 -0.000173 0.300382 0.577760 0.005514
12043	6 H -0.000580 -0.005665 -0.000173 0.300382 0.005514 0.577760
12044	7 C 0.003514 -0.012644 -0.001031 0.268342 -0.041539 -0.041539
12045	8 H 0.000285 0.001991 0.000024 -0.054549 0.002736 0.002736
12046	9 H 0.001037 -0.000149 0.000071 -0.054477 -0.013973 -0.001352
12047	10 H 0.001037 -0.000149 0.000071 -0.054477 -0.001352 -0.013973
12048	7 8 9 10
12049	1 S 0.003514 0.000285 0.001037 0.001037
12050	2 H -0.012644 0.001991 -0.000149 -0.000149
12051	3 H -0.001031 0.000024 0.000071 0.000071
12052	4 N 0.268342 -0.054549 -0.054477 -0.054477
12053	5 H -0.041539 0.002736 -0.013973 -0.001352
12054	6 H -0.041539 0.002736 -0.001352 -0.013973
12055	7 C 4.613001 0.395831 0.416693 0.416693
12056	8 H 0.395831 0.646952 -0.017288 -0.017288
12057	9 H 0.416693 -0.017288 0.632680 -0.013732
12058	10 H 0.416693 -0.017288 -0.013732 0.632680
12059	Mulliken charges:
12060	1
12061	1 S -0.274026
12062	2 H 0.162384
12063	3 H 0.056150
12064	4 N -0.420518
12065	5 H 0.176891
12066	6 H 0.176891
12067	7 C -0.017322
12068	8 H 0.038570
12069	9 H 0.050490
12070	10 H 0.050490
12071	Sum of Mulliken charges = -0.00000
12072	Mulliken charges with hydrogens summed into heavy atoms:
12073	1
12074	1 S -0.055492
12075	4 N -0.066736
12076	7 C 0.122229
12077	APT charges:
12078	1
12079	1 S -0.270607
12080	2 H 0.275866
12081	3 H 0.036160
12082	4 N -0.504850
12083	5 H 0.122699
12084	6 H 0.122699
12085	7 C 0.296825
12086	8 H -0.064905
12087	9 H -0.006943
12088	10 H -0.006943
12089	Sum of APT charges = 0.00000
12090	APT charges with hydrogens summed into heavy atoms:
12091	1
12092	1 S 0.041419
12093	4 N -0.259453
12094	7 C 0.218034
12095	Electronic spatial extent (au): <R**2>= 547.4584
12096	Charge= -0.0000 electrons
12097	Dipole moment (field-independent basis, Debye):
12098	X= 2.5585 Y= -1.6447 Z= 0.0000 Tot= 3.0416
12099	Quadrupole moment (field-independent basis, Debye-Ang):
12100	XX= -27.4100 YY= -26.1150 ZZ= -29.5663
12101	XY= 0.2339 XZ= 0.0000 YZ= -0.0000
12102	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
12103	XX= 0.2871 YY= 1.5821 ZZ= -1.8691
12104	XY= 0.2339 XZ= 0.0000 YZ= -0.0000
12105	Octapole moment (field-independent basis, Debye-Ang**2):
12106	XXX= 15.3890 YYY= 5.8339 ZZZ= -0.0000 XYY= 2.9098
12107	XXY= -5.7553 XXZ= -0.0000 XZZ= 6.7104 YZZ= -5.4508
12108	YYZ= 0.0000 XYZ= -0.0000
12109	Hexadecapole moment (field-independent basis, Debye-Ang**3):
12110	XXXX= -243.1117 YYYY= -421.3225 ZZZZ= -51.2131 XXXY= 115.8894
12111	XXXZ= -0.0000 YYYX= 113.4005 YYYZ= -0.0000 ZZZX= -0.0000
12112	ZZZY= 0.0000 XXYY= -118.5923 XXZZ= -48.0749 YYZZ= -88.5186
12113	XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4457
12114	N-N= 1.020426669666D+02 E-N=-1.377089410632D+03 KE= 4.941819579592D+02
12115	Exact polarizability: 54.044 -5.384 58.991 -0.000 0.000 48.332
12116	Approx polarizability: 73.939 -2.943 76.519 -0.000 -0.000 67.532
12117	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
12118	-------------------------------------------------------------------
12119	Center Atomic Forces (Hartrees/Bohr)
12120	Number Number X Y Z
12121	-------------------------------------------------------------------
12122	1 16 0.000030451 -0.000023828 0.000000000
12123	2 1 -0.000016772 0.000011326 0.000000000
12124	3 1 0.000001660 -0.000000718 -0.000000000
12125	4 7 0.000215414 0.000252029 0.000000000
12126	5 1 -0.000027135 -0.000027516 0.000028227
12127	6 1 -0.000027135 -0.000027516 -0.000028227
12128	7 6 0.001406925 0.001367481 -0.000000000
12129	8 1 -0.000607733 -0.000313712 -0.000000000
12130	9 1 -0.000487837 -0.000618774 -0.000395952
12131	10 1 -0.000487837 -0.000618774 0.000395952
12132	-------------------------------------------------------------------
12133	Cartesian Forces: Max 0.001406925 RMS 0.000446800
12134	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
12135	Re-enter D2Numr: normal mode 14 step-up number 1
12136	Basis read from rwf: (5D, 7F)
12137	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
12138	18 alpha electrons 18 beta electrons
12139	nuclear repulsion energy 102.0477447509 Hartrees.
12140	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
12141	Integral buffers will be 131072 words long.
12142	Raffenetti 2 integral format.
12143	Two-electron integral symmetry is turned off.
12144	Nuclear repulsion after empirical dispersion term = 102.0435895960 Hartrees.
12145	One-electron integrals computed using PRISM.
12146	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
12147	NBsUse= 434 1.00D-06 EigRej= 8.18D-07 NBFU= 434
12148	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
12149	B after Tr= -0.000280 -0.000270 -0.000000
12150	Rot= 1.000000 0.000000 -0.000000 0.000050 Ang= 0.01 deg.
12151	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
12152	Requested convergence on MAX density matrix=1.00D-06.
12153	Requested convergence on energy=1.00D-06.
12154	No special actions if energy rises.
12155	SCF Done: E(RB3LYP) = -495.361843625 A.U. after 6 cycles
12156	NFock= 6 Conv=0.95D-08 -V/T= 2.0024
12157	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
12158	Range of M.O.s used for correlation: 1 434
12159	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
12160	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
12161
12162	**** Warning!!: The largest alpha MO coefficient is 0.44612985D+02
12163
12164	Symmetrizing basis deriv contribution to polar:
12165	IMax=3 JMax=2 DiffMx= 0.00D+00
12166	G2DrvN: will do 11 centers at a time, making 1 passes.
12167	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
12168	End of G2Drv F.D. properties file 721 does not exist.
12169	End of G2Drv F.D. properties file 722 does not exist.
12170	End of G2Drv F.D. properties file 788 does not exist.
12171	IDoAtm=1111111111
12172	Differentiating once with respect to electric field.
12173	with respect to dipole field.
12174	Differentiating once with respect to nuclear coordinates.
12175	CalDSu exits because no D1Ps are significant.
12176	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
12177	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.96D+00.
12178	AX will form 30 AO Fock derivatives at one time.
12179	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.87D-01.
12180	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.62D-02.
12181	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.24D-03.
12182	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04.
12183	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.77D-06.
12184	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 1.99D-07.
12185	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.64D-15 7.75D-09.
12186	InvSVY: IOpt=1 It= 1 EMax= 8.88D-15
12187	Solved reduced A of dimension 177 with 33 vectors.
12188	Isotropic polarizability for W= 0.000000 53.78 Bohr**3.
12189	End of Minotr F.D. properties file 721 does not exist.
12190	End of Minotr F.D. properties file 722 does not exist.
12191	End of Minotr F.D. properties file 788 does not exist.
12192
12193	**********************************************************************
12194
12195	Population analysis using the SCF density.
12196
12197	**********************************************************************
12198
12199	Alpha occ. eigenvalues -- -88.83210 -14.31926 -10.20169 -7.91461 -5.87749
12200	Alpha occ. eigenvalues -- -5.87443 -5.86962 -0.89710 -0.71718 -0.67872
12201	Alpha occ. eigenvalues -- -0.51285 -0.46382 -0.43216 -0.41154 -0.38651
12202	Alpha occ. eigenvalues -- -0.34806 -0.26235 -0.24368
12203	Alpha virt. eigenvalues -- -0.01352 0.01103 0.01242 0.03069 0.03129
12204	Alpha virt. eigenvalues -- 0.04476 0.05577 0.06008 0.08141 0.08570
12205	Alpha virt. eigenvalues -- 0.09859 0.09961 0.10672 0.11814 0.13134
12206	Alpha virt. eigenvalues -- 0.14250 0.14757 0.14952 0.16175 0.17400
12207	Alpha virt. eigenvalues -- 0.18798 0.19306 0.19669 0.20493 0.20924
12208	Alpha virt. eigenvalues -- 0.21667 0.22709 0.24166 0.25732 0.25805
12209	Alpha virt. eigenvalues -- 0.26409 0.26727 0.27613 0.28350 0.28725
12210	Alpha virt. eigenvalues -- 0.29382 0.30000 0.30727 0.31091 0.31601
12211	Alpha virt. eigenvalues -- 0.31974 0.33509 0.35086 0.35464 0.36171
12212	Alpha virt. eigenvalues -- 0.37191 0.37196 0.37428 0.38705 0.39674
12213	Alpha virt. eigenvalues -- 0.40395 0.41742 0.43778 0.45287 0.46208
12214	Alpha virt. eigenvalues -- 0.47153 0.47222 0.49525 0.50203 0.50799
12215	Alpha virt. eigenvalues -- 0.51853 0.53252 0.53867 0.56496 0.56946
12216	Alpha virt. eigenvalues -- 0.59914 0.61694 0.62965 0.65499 0.68717
12217	Alpha virt. eigenvalues -- 0.69377 0.69877 0.73478 0.77438 0.78084
12218	Alpha virt. eigenvalues -- 0.80345 0.80956 0.82232 0.83694 0.83697
12219	Alpha virt. eigenvalues -- 0.85198 0.85908 0.88746 0.90384 0.94563
12220	Alpha virt. eigenvalues -- 0.95400 0.96018 0.98596 0.98875 0.99920
12221	Alpha virt. eigenvalues -- 1.02604 1.05381 1.05989 1.06599 1.07959
12222	Alpha virt. eigenvalues -- 1.09226 1.09738 1.10665 1.13088 1.14486
12223	Alpha virt. eigenvalues -- 1.15423 1.16782 1.17028 1.18069 1.19683
12224	Alpha virt. eigenvalues -- 1.20637 1.22055 1.22622 1.25432 1.26242
12225	Alpha virt. eigenvalues -- 1.27913 1.31204 1.31443 1.32179 1.32316
12226	Alpha virt. eigenvalues -- 1.35655 1.37309 1.43632 1.43989 1.44997
12227	Alpha virt. eigenvalues -- 1.46725 1.50515 1.53140 1.56533 1.60728
12228	Alpha virt. eigenvalues -- 1.69123 1.69462 1.77106 1.78428 1.84214
12229	Alpha virt. eigenvalues -- 1.85159 1.89537 1.90851 1.93370 1.98714
12230	Alpha virt. eigenvalues -- 2.00219 2.01367 2.02922 2.07394 2.10341
12231	Alpha virt. eigenvalues -- 2.14047 2.14953 2.16583 2.19818 2.22653
12232	Alpha virt. eigenvalues -- 2.23620 2.26445 2.27682 2.29591 2.30387
12233	Alpha virt. eigenvalues -- 2.32063 2.33667 2.37253 2.37852 2.41637
12234	Alpha virt. eigenvalues -- 2.42333 2.43408 2.47643 2.48295 2.49734
12235	Alpha virt. eigenvalues -- 2.50336 2.54008 2.55917 2.56681 2.57536
12236	Alpha virt. eigenvalues -- 2.61968 2.62950 2.64283 2.68077 2.69100
12237	Alpha virt. eigenvalues -- 2.70491 2.71469 2.74771 2.80182 2.80394
12238	Alpha virt. eigenvalues -- 2.80916 2.82468 2.82526 2.85077 2.88338
12239	Alpha virt. eigenvalues -- 2.88531 2.90681 2.92173 2.92724 2.94413
12240	Alpha virt. eigenvalues -- 2.94801 2.98749 3.00764 3.02081 3.05270
12241	Alpha virt. eigenvalues -- 3.07253 3.08541 3.10053 3.13229 3.14312
12242	Alpha virt. eigenvalues -- 3.15000 3.19276 3.19886 3.22348 3.25281
12243	Alpha virt. eigenvalues -- 3.25927 3.28253 3.31300 3.31642 3.34050
12244	Alpha virt. eigenvalues -- 3.35628 3.38925 3.39252 3.39918 3.45821
12245	Alpha virt. eigenvalues -- 3.46736 3.51312 3.52216 3.52619 3.54102
12246	Alpha virt. eigenvalues -- 3.58220 3.63362 3.69980 3.73688 3.77823
12247	Alpha virt. eigenvalues -- 3.78876 3.79679 3.85951 3.87356 3.89419
12248	Alpha virt. eigenvalues -- 3.96136 3.96141 3.99935 4.03672 4.07517
12249	Alpha virt. eigenvalues -- 4.11660 4.14985 4.16688 4.29017 4.29094
12250	Alpha virt. eigenvalues -- 4.31350 4.37474 4.39348 4.45934 4.53108
12251	Alpha virt. eigenvalues -- 4.70357 5.03483 5.07861 5.16784 5.34505
12252	Alpha virt. eigenvalues -- 5.38790 5.41066 5.48827 5.57333 5.70713
12253	Alpha virt. eigenvalues -- 5.72732 5.80278 5.80843 5.81031 5.82315
12254	Alpha virt. eigenvalues -- 5.82545 5.85158 5.88932 5.91133 5.93684
12255	Alpha virt. eigenvalues -- 5.94039 5.97080 6.00499 6.06957 6.11194
12256	Alpha virt. eigenvalues -- 6.15517 6.17011 6.19423 6.22210 6.23273
12257	Alpha virt. eigenvalues -- 6.25104 6.30835 6.34562 6.34800 6.36121
12258	Alpha virt. eigenvalues -- 6.44326 6.48509 6.49807 6.53173 6.54754
12259	Alpha virt. eigenvalues -- 6.58489 6.59407 6.60825 6.66128 6.71539
12260	Alpha virt. eigenvalues -- 6.72063 6.77213 6.83515 6.85635 6.86094
12261	Alpha virt. eigenvalues -- 6.91408 6.94056 6.97666 7.05855 7.06713
12262	Alpha virt. eigenvalues -- 7.11554 7.14240 7.16799 7.22949 7.24527
12263	Alpha virt. eigenvalues -- 7.24592 7.32427 7.36921 7.37442 7.44584
12264	Alpha virt. eigenvalues -- 7.46474 7.47801 7.48428 7.51207 7.56383
12265	Alpha virt. eigenvalues -- 7.58109 7.59762 7.60631 7.65469 7.74225
12266	Alpha virt. eigenvalues -- 7.75002 7.76535 7.77683 7.79229 7.85460
12267	Alpha virt. eigenvalues -- 7.91681 7.92236 7.94400 7.96743 8.00770
12268	Alpha virt. eigenvalues -- 8.01058 8.01943 8.03363 8.05058 8.06605
12269	Alpha virt. eigenvalues -- 8.07179 8.09448 8.13787 8.16519 8.20021
12270	Alpha virt. eigenvalues -- 8.20418 8.23367 8.23984 8.27695 8.30370
12271	Alpha virt. eigenvalues -- 8.32159 8.34251 8.38139 8.41512 8.42855
12272	Alpha virt. eigenvalues -- 8.45676 8.46562 8.50896 8.52149 8.54695
12273	Alpha virt. eigenvalues -- 8.56037 8.59415 8.61181 8.67168 8.69772
12274	Alpha virt. eigenvalues -- 8.70672 8.76021 8.83094 8.84063 8.85950
12275	Alpha virt. eigenvalues -- 8.86728 8.87932 8.88614 8.90256 8.92954
12276	Alpha virt. eigenvalues -- 8.95706 8.96377 9.01174 9.08474 9.08954
12277	Alpha virt. eigenvalues -- 9.14559 9.15759 9.36922 9.40145 9.43212
12278	Alpha virt. eigenvalues -- 9.53059 9.66042 9.70459 9.71357 9.76854
12279	Alpha virt. eigenvalues -- 9.78968 9.89614 9.90923 9.93804 9.95832
12280	Alpha virt. eigenvalues -- 10.03690 10.07957 10.25401 10.39723 10.40628
12281	Alpha virt. eigenvalues -- 10.47663 10.56212 10.65795 10.70985 10.92388
12282	Alpha virt. eigenvalues -- 11.27543 11.39785 11.67620 11.77326 11.77686
12283	Alpha virt. eigenvalues -- 11.91305 12.02695 12.15568 13.30235 14.64335
12284	Alpha virt. eigenvalues -- 15.14982 24.72516 28.74026 29.02141 29.10879
12285	Alpha virt. eigenvalues -- 29.17023 38.27841 84.14578 148.08916 197.59545
12286	Alpha virt. eigenvalues -- 451.16204
12287	Condensed to atoms (all electrons):
12288	1 2 3 4 5 6
12289	1 S 15.603620 0.316320 0.353850 -0.005070 -0.000553 -0.000553
12290	2 H 0.316320 0.493266 -0.008863 0.057542 -0.005479 -0.005479
12291	3 H 0.353850 -0.008863 0.594048 0.006020 -0.000169 -0.000169
12292	4 N -0.005070 0.057542 0.006020 6.649086 0.299966 0.299966
12293	5 H -0.000553 -0.005479 -0.000169 0.299966 0.575795 0.006685
12294	6 H -0.000553 -0.005479 -0.000169 0.299966 0.006685 0.575795
12295	7 C 0.003510 -0.012365 -0.001011 0.275090 -0.041552 -0.041552
12296	8 H 0.000276 0.002003 0.000023 -0.054281 0.002575 0.002575
12297	9 H 0.001040 -0.000187 0.000075 -0.054011 -0.013981 -0.001135
12298	10 H 0.001040 -0.000187 0.000075 -0.054011 -0.001135 -0.013981
12299	7 8 9 10
12300	1 S 0.003510 0.000276 0.001040 0.001040
12301	2 H -0.012365 0.002003 -0.000187 -0.000187
12302	3 H -0.001011 0.000023 0.000075 0.000075
12303	4 N 0.275090 -0.054281 -0.054011 -0.054011
12304	5 H -0.041552 0.002575 -0.013981 -0.001135
12305	6 H -0.041552 0.002575 -0.001135 -0.013981
12306	7 C 4.609164 0.395976 0.415225 0.415225
12307	8 H 0.395976 0.646578 -0.016913 -0.016913
12308	9 H 0.415225 -0.016913 0.634315 -0.013493
12309	10 H 0.415225 -0.016913 -0.013493 0.634315
12310	Mulliken charges:
12311	1
12312	1 S -0.273481
12313	2 H 0.163429
12314	3 H 0.056121
12315	4 N -0.420295
12316	5 H 0.177849
12317	6 H 0.177849
12318	7 C -0.017708
12319	8 H 0.038101
12320	9 H 0.049067
12321	10 H 0.049067
12322	Sum of Mulliken charges = -0.00000
12323	Mulliken charges with hydrogens summed into heavy atoms:
12324	1
12325	1 S -0.053931
12326	4 N -0.064596
12327	7 C 0.118526
12328	APT charges:
12329	1
12330	1 S -0.269887
12331	2 H 0.275144
12332	3 H 0.036176
12333	4 N -0.504876
12334	5 H 0.123815
12335	6 H 0.123815
12336	7 C 0.298672
12337	8 H -0.066411
12338	9 H -0.008224
12339	10 H -0.008224
12340	Sum of APT charges = 0.00000
12341	APT charges with hydrogens summed into heavy atoms:
12342	1
12343	1 S 0.041433
12344	4 N -0.257246
12345	7 C 0.215813
12346	Electronic spatial extent (au): <R**2>= 547.5555
12347	Charge= 0.0000 electrons
12348	Dipole moment (field-independent basis, Debye):
12349	X= 2.5560 Y= -1.6398 Z= -0.0000 Tot= 3.0368
12350	Quadrupole moment (field-independent basis, Debye-Ang):
12351	XX= -27.3896 YY= -26.1073 ZZ= -29.5892
12352	XY= 0.2675 XZ= -0.0000 YZ= 0.0000
12353	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
12354	XX= 0.3058 YY= 1.5881 ZZ= -1.8939
12355	XY= 0.2675 XZ= -0.0000 YZ= 0.0000
12356	Octapole moment (field-independent basis, Debye-Ang**2):
12357	XXX= 15.4415 YYY= 5.8146 ZZZ= 0.0000 XYY= 2.7963
12358	XXY= -5.7190 XXZ= 0.0000 XZZ= 6.7245 YZZ= -5.3960
12359	YYZ= -0.0000 XYZ= 0.0000
12360	Hexadecapole moment (field-independent basis, Debye-Ang**3):
12361	XXXX= -242.9564 YYYY= -421.3269 ZZZZ= -51.2069 XXXY= 115.8635
12362	XXXZ= 0.0000 YYYX= 113.6662 YYYZ= 0.0000 ZZZX= 0.0000
12363	ZZZY= -0.0000 XXYY= -118.7485 XXZZ= -48.0189 YYZZ= -88.6199
12364	XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4352
12365	N-N= 1.020435895960D+02 E-N=-1.377087276126D+03 KE= 4.941813613121D+02
12366	Exact polarizability: 54.033 -5.346 58.992 0.000 0.000 48.329
12367	Approx polarizability: 73.942 -2.890 76.523 0.000 0.000 67.510
12368	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
12369	-------------------------------------------------------------------
12370	Center Atomic Forces (Hartrees/Bohr)
12371	Number Number X Y Z
12372	-------------------------------------------------------------------
12373	1 16 -0.000030444 0.000023147 -0.000000000
12374	2 1 0.000016360 -0.000011001 -0.000000000
12375	3 1 -0.000001388 0.000001148 0.000000000
12376	4 7 -0.000209975 -0.000246199 -0.000000000
12377	5 1 0.000027084 0.000028021 -0.000027908
12378	6 1 0.000027084 0.000028021 0.000027908
12379	7 6 -0.001426306 -0.001385724 0.000000000
12380	8 1 0.000605399 0.000322157 0.000000000
12381	9 1 0.000496093 0.000620215 0.000386563
12382	10 1 0.000496093 0.000620215 -0.000386563
12383	-------------------------------------------------------------------
12384	Cartesian Forces: Max 0.001426306 RMS 0.000450793
12385	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
12386	Re-enter D2Numr: normal mode 14 step-down number 1
12387	Basis read from rwf: (5D, 7F)
12388	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
12389	18 alpha electrons 18 beta electrons
12390	nuclear repulsion energy 102.0451310793 Hartrees.
12391	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
12392	Integral buffers will be 131072 words long.
12393	Raffenetti 2 integral format.
12394	Two-electron integral symmetry is turned off.
12395	Nuclear repulsion after empirical dispersion term = 102.0409784218 Hartrees.
12396	One-electron integrals computed using PRISM.
12397	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
12398	NBsUse= 434 1.00D-06 EigRej= 8.43D-07 NBFU= 434
12399	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
12400	B after Tr= 0.000112 -0.000191 -0.000000
12401	Rot= 1.000000 -0.000000 -0.000000 -0.000003 Ang= -0.00 deg.
12402	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
12403	Requested convergence on MAX density matrix=1.00D-06.
12404	Requested convergence on energy=1.00D-06.
12405	No special actions if energy rises.
12406	SCF Done: E(RB3LYP) = -495.361842906 A.U. after 6 cycles
12407	NFock= 6 Conv=0.69D-08 -V/T= 2.0024
12408	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
12409	Range of M.O.s used for correlation: 1 434
12410	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
12411	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
12412
12413	**** Warning!!: The largest alpha MO coefficient is 0.44536729D+02
12414
12415	Symmetrizing basis deriv contribution to polar:
12416	IMax=3 JMax=2 DiffMx= 0.00D+00
12417	G2DrvN: will do 11 centers at a time, making 1 passes.
12418	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
12419	End of G2Drv F.D. properties file 721 does not exist.
12420	End of G2Drv F.D. properties file 722 does not exist.
12421	End of G2Drv F.D. properties file 788 does not exist.
12422	IDoAtm=1111111111
12423	Differentiating once with respect to electric field.
12424	with respect to dipole field.
12425	Differentiating once with respect to nuclear coordinates.
12426	CalDSu exits because no D1Ps are significant.
12427	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
12428	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.28D+01 1.88D+00.
12429	AX will form 30 AO Fock derivatives at one time.
12430	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.91D-01.
12431	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.61D-02.
12432	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.07D-04 4.26D-03.
12433	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.15D-06 1.47D-04.
12434	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.67D-09 6.93D-06.
12435	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.81D-12 2.02D-07.
12436	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.86D-09.
12437	InvSVY: IOpt=1 It= 1 EMax= 6.22D-15
12438	Solved reduced A of dimension 177 with 33 vectors.
12439	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
12440	End of Minotr F.D. properties file 721 does not exist.
12441	End of Minotr F.D. properties file 722 does not exist.
12442	End of Minotr F.D. properties file 788 does not exist.
12443
12444	**********************************************************************
12445
12446	Population analysis using the SCF density.
12447
12448	**********************************************************************
12449
12450	Alpha occ. eigenvalues -- -88.83206 -14.31911 -10.20178 -7.91458 -5.87745
12451	Alpha occ. eigenvalues -- -5.87439 -5.86958 -0.89697 -0.71713 -0.67858
12452	Alpha occ. eigenvalues -- -0.51313 -0.46372 -0.43137 -0.41092 -0.38792
12453	Alpha occ. eigenvalues -- -0.34800 -0.26217 -0.24364
12454	Alpha virt. eigenvalues -- -0.01357 0.01104 0.01251 0.03063 0.03131
12455	Alpha virt. eigenvalues -- 0.04477 0.05574 0.06002 0.08109 0.08572
12456	Alpha virt. eigenvalues -- 0.09868 0.09976 0.10666 0.11818 0.13129
12457	Alpha virt. eigenvalues -- 0.14252 0.14763 0.14996 0.16165 0.17398
12458	Alpha virt. eigenvalues -- 0.18781 0.19282 0.19666 0.20501 0.20925
12459	Alpha virt. eigenvalues -- 0.21661 0.22703 0.24150 0.25730 0.25826
12460	Alpha virt. eigenvalues -- 0.26425 0.26732 0.27579 0.28358 0.28692
12461	Alpha virt. eigenvalues -- 0.29348 0.30006 0.30752 0.31099 0.31604
12462	Alpha virt. eigenvalues -- 0.31966 0.33498 0.35100 0.35449 0.36108
12463	Alpha virt. eigenvalues -- 0.37202 0.37233 0.37482 0.38769 0.39690
12464	Alpha virt. eigenvalues -- 0.40398 0.41787 0.43732 0.45291 0.45991
12465	Alpha virt. eigenvalues -- 0.47139 0.47244 0.49496 0.50199 0.50799
12466	Alpha virt. eigenvalues -- 0.51881 0.53237 0.53834 0.56500 0.56873
12467	Alpha virt. eigenvalues -- 0.59976 0.61732 0.62975 0.65569 0.68714
12468	Alpha virt. eigenvalues -- 0.69460 0.69870 0.73493 0.77341 0.77951
12469	Alpha virt. eigenvalues -- 0.80388 0.80974 0.82197 0.83718 0.83722
12470	Alpha virt. eigenvalues -- 0.85096 0.85965 0.88773 0.90401 0.94629
12471	Alpha virt. eigenvalues -- 0.95391 0.95971 0.98572 0.98915 1.00000
12472	Alpha virt. eigenvalues -- 1.02938 1.05370 1.06029 1.06624 1.07968
12473	Alpha virt. eigenvalues -- 1.09265 1.09716 1.10674 1.13103 1.14514
12474	Alpha virt. eigenvalues -- 1.15476 1.16746 1.17071 1.18069 1.19392
12475	Alpha virt. eigenvalues -- 1.20637 1.22123 1.22559 1.25430 1.26308
12476	Alpha virt. eigenvalues -- 1.27945 1.31206 1.31380 1.32253 1.32376
12477	Alpha virt. eigenvalues -- 1.35551 1.37193 1.43617 1.43889 1.44660
12478	Alpha virt. eigenvalues -- 1.46702 1.50521 1.53320 1.56616 1.60780
12479	Alpha virt. eigenvalues -- 1.69414 1.69478 1.77157 1.78412 1.84216
12480	Alpha virt. eigenvalues -- 1.85147 1.89651 1.90644 1.93462 1.98711
12481	Alpha virt. eigenvalues -- 2.00235 2.01353 2.02983 2.07465 2.10299
12482	Alpha virt. eigenvalues -- 2.13620 2.15027 2.16216 2.19713 2.22272
12483	Alpha virt. eigenvalues -- 2.24035 2.26397 2.27829 2.29659 2.30467
12484	Alpha virt. eigenvalues -- 2.32338 2.33714 2.37202 2.37924 2.41678
12485	Alpha virt. eigenvalues -- 2.42264 2.43393 2.47551 2.48412 2.49697
12486	Alpha virt. eigenvalues -- 2.50322 2.54015 2.55995 2.56855 2.57906
12487	Alpha virt. eigenvalues -- 2.62017 2.62943 2.64363 2.68030 2.69187
12488	Alpha virt. eigenvalues -- 2.70536 2.71504 2.74700 2.80179 2.80420
12489	Alpha virt. eigenvalues -- 2.80926 2.82433 2.82600 2.85031 2.88291
12490	Alpha virt. eigenvalues -- 2.88497 2.90476 2.92034 2.92389 2.94461
12491	Alpha virt. eigenvalues -- 2.94637 2.98375 3.00853 3.01755 3.05009
12492	Alpha virt. eigenvalues -- 3.07226 3.08583 3.09975 3.13713 3.14287
12493	Alpha virt. eigenvalues -- 3.15021 3.19136 3.19921 3.21955 3.25641
12494	Alpha virt. eigenvalues -- 3.25918 3.28282 3.31335 3.31456 3.33704
12495	Alpha virt. eigenvalues -- 3.35729 3.38842 3.39410 3.40065 3.45842
12496	Alpha virt. eigenvalues -- 3.46788 3.51341 3.52402 3.52882 3.54160
12497	Alpha virt. eigenvalues -- 3.58279 3.63347 3.69961 3.73541 3.77776
12498	Alpha virt. eigenvalues -- 3.78621 3.79542 3.85657 3.87487 3.89219
12499	Alpha virt. eigenvalues -- 3.96068 3.96432 3.99941 4.03680 4.07546
12500	Alpha virt. eigenvalues -- 4.11838 4.14924 4.16940 4.28843 4.29224
12501	Alpha virt. eigenvalues -- 4.31384 4.37394 4.39367 4.45963 4.53098
12502	Alpha virt. eigenvalues -- 4.70368 5.03343 5.07643 5.16471 5.34884
12503	Alpha virt. eigenvalues -- 5.38986 5.40905 5.48942 5.57274 5.71032
12504	Alpha virt. eigenvalues -- 5.72929 5.80037 5.80958 5.81032 5.82482
12505	Alpha virt. eigenvalues -- 5.82548 5.85189 5.88978 5.91132 5.93665
12506	Alpha virt. eigenvalues -- 5.93828 5.96777 6.00146 6.06942 6.11136
12507	Alpha virt. eigenvalues -- 6.15530 6.16780 6.19098 6.22381 6.23278
12508	Alpha virt. eigenvalues -- 6.24874 6.30748 6.34657 6.34705 6.36731
12509	Alpha virt. eigenvalues -- 6.44541 6.48451 6.49827 6.53081 6.54352
12510	Alpha virt. eigenvalues -- 6.58420 6.59634 6.61228 6.66107 6.71596
12511	Alpha virt. eigenvalues -- 6.72283 6.77521 6.83294 6.85408 6.86093
12512	Alpha virt. eigenvalues -- 6.91820 6.94046 6.97653 7.06428 7.06782
12513	Alpha virt. eigenvalues -- 7.11890 7.14293 7.17358 7.22847 7.24398
12514	Alpha virt. eigenvalues -- 7.24564 7.32280 7.36427 7.37478 7.44750
12515	Alpha virt. eigenvalues -- 7.45821 7.47598 7.48590 7.50321 7.56278
12516	Alpha virt. eigenvalues -- 7.57982 7.59926 7.60102 7.64668 7.74007
12517	Alpha virt. eigenvalues -- 7.74993 7.77217 7.77268 7.78919 7.85670
12518	Alpha virt. eigenvalues -- 7.91649 7.92160 7.94234 7.96787 8.00617
12519	Alpha virt. eigenvalues -- 8.01057 8.01929 8.03351 8.05099 8.06797
12520	Alpha virt. eigenvalues -- 8.07293 8.09634 8.13908 8.16683 8.19795
12521	Alpha virt. eigenvalues -- 8.20514 8.23368 8.23996 8.27694 8.30544
12522	Alpha virt. eigenvalues -- 8.32283 8.33999 8.38377 8.41403 8.42806
12523	Alpha virt. eigenvalues -- 8.45594 8.45768 8.50765 8.52094 8.55012
12524	Alpha virt. eigenvalues -- 8.56045 8.59431 8.61194 8.66985 8.69856
12525	Alpha virt. eigenvalues -- 8.70390 8.77211 8.82695 8.84069 8.85930
12526	Alpha virt. eigenvalues -- 8.86748 8.88190 8.89867 8.90316 8.93334
12527	Alpha virt. eigenvalues -- 8.95755 8.96265 9.01248 9.07558 9.09672
12528	Alpha virt. eigenvalues -- 9.14752 9.15581 9.36802 9.40274 9.43396
12529	Alpha virt. eigenvalues -- 9.53190 9.65988 9.70507 9.71283 9.77192
12530	Alpha virt. eigenvalues -- 9.79113 9.89349 9.89755 9.93515 9.95792
12531	Alpha virt. eigenvalues -- 10.03500 10.07338 10.24627 10.39288 10.40624
12532	Alpha virt. eigenvalues -- 10.48261 10.56074 10.65660 10.70983 10.92290
12533	Alpha virt. eigenvalues -- 11.27540 11.39723 11.67701 11.77383 11.77580
12534	Alpha virt. eigenvalues -- 11.91305 12.02087 12.15522 13.30842 14.64406
12535	Alpha virt. eigenvalues -- 15.14885 24.72510 28.74031 29.02045 29.10884
12536	Alpha virt. eigenvalues -- 29.17018 38.27943 84.14573 148.08789 197.59660
12537	Alpha virt. eigenvalues -- 451.16193
12538	Condensed to atoms (all electrons):
12539	1 2 3 4 5 6
12540	1 S 15.603595 0.316511 0.353904 -0.005105 -0.000565 -0.000565
12541	2 H 0.316511 0.493698 -0.008819 0.058242 -0.005544 -0.005544
12542	3 H 0.353904 -0.008819 0.593928 0.006036 -0.000164 -0.000164
12543	4 N -0.005105 0.058242 0.006036 6.650589 0.300495 0.300495
12544	5 H -0.000565 -0.005544 -0.000164 0.300495 0.576046 0.005944
12545	6 H -0.000565 -0.005544 -0.000164 0.300495 0.005944 0.576046
12546	7 C 0.003436 -0.012734 -0.001017 0.271519 -0.041028 -0.041028
12547	8 H 0.000269 0.002014 0.000023 -0.053938 0.002834 0.002834
12548	9 H 0.001059 -0.000189 0.000071 -0.054515 -0.014137 -0.001259
12549	10 H 0.001059 -0.000189 0.000071 -0.054515 -0.001259 -0.014137
12550	7 8 9 10
12551	1 S 0.003436 0.000269 0.001059 0.001059
12552	2 H -0.012734 0.002014 -0.000189 -0.000189
12553	3 H -0.001017 0.000023 0.000071 0.000071
12554	4 N 0.271519 -0.053938 -0.054515 -0.054515
12555	5 H -0.041028 0.002834 -0.014137 -0.001259
12556	6 H -0.041028 0.002834 -0.001259 -0.014137
12557	7 C 4.610672 0.394483 0.416643 0.416643
12558	8 H 0.394483 0.647861 -0.017326 -0.017326
12559	9 H 0.416643 -0.017326 0.633744 -0.013481
12560	10 H 0.416643 -0.017326 -0.013481 0.633744
12561	Mulliken charges:
12562	1
12563	1 S -0.273598
12564	2 H 0.162553
12565	3 H 0.056130
12566	4 N -0.419303
12567	5 H 0.177378
12568	6 H 0.177378
12569	7 C -0.017589
12570	8 H 0.038271
12571	9 H 0.049390
12572	10 H 0.049390
12573	Sum of Mulliken charges = -0.00000
12574	Mulliken charges with hydrogens summed into heavy atoms:
12575	1
12576	1 S -0.054915
12577	4 N -0.064547
12578	7 C 0.119462
12579	APT charges:
12580	1
12581	1 S -0.270053
12582	2 H 0.275395
12583	3 H 0.036131
12584	4 N -0.504748
12585	5 H 0.123281
12586	6 H 0.123281
12587	7 C 0.298855
12588	8 H -0.067132
12589	9 H -0.007505
12590	10 H -0.007505
12591	Sum of APT charges = 0.00000
12592	APT charges with hydrogens summed into heavy atoms:
12593	1
12594	1 S 0.041473
12595	4 N -0.258186
12596	7 C 0.216713
12597	Electronic spatial extent (au): <R**2>= 547.5612
12598	Charge= -0.0000 electrons
12599	Dipole moment (field-independent basis, Debye):
12600	X= 2.5602 Y= -1.6428 Z= -0.0000 Tot= 3.0419
12601	Quadrupole moment (field-independent basis, Debye-Ang):
12602	XX= -27.4128 YY= -26.1091 ZZ= -29.5609
12603	XY= 0.2562 XZ= -0.0000 YZ= 0.0000
12604	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
12605	XX= 0.2815 YY= 1.5851 ZZ= -1.8666
12606	XY= 0.2562 XZ= -0.0000 YZ= 0.0000
12607	Octapole moment (field-independent basis, Debye-Ang**2):
12608	XXX= 15.3935 YYY= 5.8159 ZZZ= -0.0000 XYY= 2.8146
12609	XXY= -5.6836 XXZ= 0.0000 XZZ= 6.7227 YZZ= -5.4595
12610	YYZ= -0.0000 XYZ= 0.0000
12611	Hexadecapole moment (field-independent basis, Debye-Ang**3):
12612	XXXX= -242.9914 YYYY= -421.4077 ZZZZ= -51.2152 XXXY= 115.9472
12613	XXXZ= 0.0000 YYYX= 113.6858 YYYZ= 0.0000 ZZZX= 0.0000
12614	ZZZY= -0.0000 XXYY= -118.8237 XXZZ= -48.0470 YYZZ= -88.5048
12615	XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4299
12616	N-N= 1.020409784218D+02 E-N=-1.377083797382D+03 KE= 4.941817826999D+02
12617	Exact polarizability: 54.009 -5.358 59.025 0.000 0.000 48.346
12618	Approx polarizability: 73.875 -2.900 76.570 0.000 0.000 67.552
12619	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
12620	-------------------------------------------------------------------
12621	Center Atomic Forces (Hartrees/Bohr)
12622	Number Number X Y Z
12623	-------------------------------------------------------------------
12624	1 16 -0.000013262 0.000021818 0.000000000
12625	2 1 0.000008630 -0.000014038 -0.000000000
12626	3 1 -0.000005915 0.000002815 0.000000000
12627	4 7 0.000225105 -0.000198990 -0.000000000
12628	5 1 -0.000006226 0.000012626 0.000012492
12629	6 1 -0.000006226 0.000012626 -0.000012492
12630	7 6 0.000479836 -0.001013826 -0.000000000
12631	8 1 0.000698829 0.000352287 0.000000000
12632	9 1 -0.000690385 0.000412341 -0.000543966
12633	10 1 -0.000690385 0.000412341 0.000543966
12634	-------------------------------------------------------------------
12635	Cartesian Forces: Max 0.001013826 RMS 0.000358125
12636	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
12637	Re-enter D2Numr: normal mode 15 step-up number 1
12638	Basis read from rwf: (5D, 7F)
12639	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
12640	18 alpha electrons 18 beta electrons
12641	nuclear repulsion energy 102.0494334868 Hartrees.
12642	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
12643	Integral buffers will be 131072 words long.
12644	Raffenetti 2 integral format.
12645	Two-electron integral symmetry is turned off.
12646	Nuclear repulsion after empirical dispersion term = 102.0452737594 Hartrees.
12647	One-electron integrals computed using PRISM.
12648	NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436
12649	NBsUse= 434 1.00D-06 EigRej= 8.13D-07 NBFU= 434
12650	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
12651	B after Tr= -0.000112 0.000191 0.000000
12652	Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg.
12653	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
12654	Requested convergence on MAX density matrix=1.00D-06.
12655	Requested convergence on energy=1.00D-06.
12656	No special actions if energy rises.
12657	SCF Done: E(RB3LYP) = -495.361842882 A.U. after 6 cycles
12658	NFock= 6 Conv=0.66D-08 -V/T= 2.0024
12659	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
12660	Range of M.O.s used for correlation: 1 434
12661	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
12662	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
12663
12664	**** Warning!!: The largest alpha MO coefficient is 0.44704952D+02
12665
12666	Symmetrizing basis deriv contribution to polar:
12667	IMax=3 JMax=2 DiffMx= 0.00D+00
12668	G2DrvN: will do 11 centers at a time, making 1 passes.
12669	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
12670	End of G2Drv F.D. properties file 721 does not exist.
12671	End of G2Drv F.D. properties file 722 does not exist.
12672	End of G2Drv F.D. properties file 788 does not exist.
12673	IDoAtm=1111111111
12674	Differentiating once with respect to electric field.
12675	with respect to dipole field.
12676	Differentiating once with respect to nuclear coordinates.
12677	CalDSu exits because no D1Ps are significant.
12678	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
12679	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
12680	AX will form 30 AO Fock derivatives at one time.
12681	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.85D-01.
12682	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.65D-02.
12683	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.12D-04 4.23D-03.
12684	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.17D-06 1.46D-04.
12685	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.70D-09 6.70D-06.
12686	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.83D-12 1.98D-07.
12687	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-15 7.74D-09.
12688	InvSVY: IOpt=1 It= 1 EMax= 6.22D-15
12689	Solved reduced A of dimension 177 with 33 vectors.
12690	Isotropic polarizability for W= 0.000000 53.78 Bohr**3.
12691	End of Minotr F.D. properties file 721 does not exist.
12692	End of Minotr F.D. properties file 722 does not exist.
12693	End of Minotr F.D. properties file 788 does not exist.
12694
12695	**********************************************************************
12696
12697	Population analysis using the SCF density.
12698
12699	**********************************************************************
12700
12701	Alpha occ. eigenvalues -- -88.83210 -14.31888 -10.20176 -7.91462 -5.87749
12702	Alpha occ. eigenvalues -- -5.87443 -5.86962 -0.89677 -0.71716 -0.67855
12703	Alpha occ. eigenvalues -- -0.51257 -0.46348 -0.43219 -0.41223 -0.38632
12704	Alpha occ. eigenvalues -- -0.34808 -0.26218 -0.24369
12705	Alpha virt. eigenvalues -- -0.01354 0.01101 0.01251 0.03071 0.03128
12706	Alpha virt. eigenvalues -- 0.04474 0.05574 0.06010 0.08138 0.08556
12707	Alpha virt. eigenvalues -- 0.09850 0.09939 0.10672 0.11810 0.13131
12708	Alpha virt. eigenvalues -- 0.14255 0.14756 0.14965 0.16174 0.17413
12709	Alpha virt. eigenvalues -- 0.18807 0.19303 0.19661 0.20486 0.20915
12710	Alpha virt. eigenvalues -- 0.21660 0.22708 0.24167 0.25726 0.25813
12711	Alpha virt. eigenvalues -- 0.26380 0.26718 0.27604 0.28342 0.28754
12712	Alpha virt. eigenvalues -- 0.29376 0.30006 0.30725 0.31106 0.31610
12713	Alpha virt. eigenvalues -- 0.31949 0.33513 0.35082 0.35514 0.36161
12714	Alpha virt. eigenvalues -- 0.37186 0.37293 0.37510 0.38696 0.39644
12715	Alpha virt. eigenvalues -- 0.40394 0.41738 0.43633 0.45310 0.46177
12716	Alpha virt. eigenvalues -- 0.47157 0.47187 0.49510 0.50056 0.50783
12717	Alpha virt. eigenvalues -- 0.51872 0.53216 0.53828 0.56497 0.56950
12718	Alpha virt. eigenvalues -- 0.59909 0.61743 0.62899 0.65508 0.68904
12719	Alpha virt. eigenvalues -- 0.69423 0.69878 0.73514 0.77482 0.78111
12720	Alpha virt. eigenvalues -- 0.80335 0.80961 0.82234 0.83552 0.83741
12721	Alpha virt. eigenvalues -- 0.85245 0.85949 0.88619 0.90382 0.94568
12722	Alpha virt. eigenvalues -- 0.95437 0.96026 0.98568 0.98818 1.00296
12723	Alpha virt. eigenvalues -- 1.02789 1.05519 1.06013 1.06631 1.07952
12724	Alpha virt. eigenvalues -- 1.09180 1.09732 1.10682 1.13136 1.14592
12725	Alpha virt. eigenvalues -- 1.15404 1.16740 1.17024 1.18033 1.19666
12726	Alpha virt. eigenvalues -- 1.20645 1.21833 1.22572 1.25350 1.26102
12727	Alpha virt. eigenvalues -- 1.27868 1.31182 1.31473 1.32094 1.32361
12728	Alpha virt. eigenvalues -- 1.35626 1.37379 1.43643 1.43655 1.45041
12729	Alpha virt. eigenvalues -- 1.46708 1.50648 1.53060 1.56580 1.60826
12730	Alpha virt. eigenvalues -- 1.69146 1.69426 1.77118 1.78519 1.84200
12731	Alpha virt. eigenvalues -- 1.85245 1.89562 1.91190 1.93391 1.98704
12732	Alpha virt. eigenvalues -- 2.00065 2.01375 2.02741 2.07453 2.10365
12733	Alpha virt. eigenvalues -- 2.13954 2.14911 2.16659 2.19596 2.22630
12734	Alpha virt. eigenvalues -- 2.23130 2.26414 2.27784 2.29708 2.30499
12735	Alpha virt. eigenvalues -- 2.32156 2.33709 2.37283 2.38165 2.41793
12736	Alpha virt. eigenvalues -- 2.42348 2.43396 2.47661 2.48446 2.49932
12737	Alpha virt. eigenvalues -- 2.50276 2.53996 2.56012 2.57078 2.57418
12738	Alpha virt. eigenvalues -- 2.62071 2.63154 2.64398 2.68036 2.69157
12739	Alpha virt. eigenvalues -- 2.70542 2.71426 2.74570 2.80121 2.80393
12740	Alpha virt. eigenvalues -- 2.80936 2.82337 2.82485 2.85072 2.88394
12741	Alpha virt. eigenvalues -- 2.88580 2.90660 2.92232 2.92688 2.94297
12742	Alpha virt. eigenvalues -- 2.94422 2.98502 3.00879 3.01266 3.05150
12743	Alpha virt. eigenvalues -- 3.07235 3.08598 3.09286 3.12764 3.14289
12744	Alpha virt. eigenvalues -- 3.14869 3.19352 3.19835 3.22682 3.25322
12745	Alpha virt. eigenvalues -- 3.26074 3.28256 3.31371 3.31710 3.34057
12746	Alpha virt. eigenvalues -- 3.36137 3.38978 3.39526 3.39844 3.45803
12747	Alpha virt. eigenvalues -- 3.46815 3.51391 3.52245 3.52960 3.54080
12748	Alpha virt. eigenvalues -- 3.58298 3.63396 3.69925 3.73626 3.77802
12749	Alpha virt. eigenvalues -- 3.79226 3.79323 3.85336 3.86686 3.89883
12750	Alpha virt. eigenvalues -- 3.96392 3.96501 3.99889 4.03577 4.07539
12751	Alpha virt. eigenvalues -- 4.11756 4.14817 4.16673 4.29127 4.29161
12752	Alpha virt. eigenvalues -- 4.31347 4.37445 4.39391 4.45952 4.53098
12753	Alpha virt. eigenvalues -- 4.70309 5.03545 5.07496 5.16594 5.34448
12754	Alpha virt. eigenvalues -- 5.39514 5.41066 5.48779 5.57425 5.70985
12755	Alpha virt. eigenvalues -- 5.73250 5.80263 5.80378 5.81092 5.82092
12756	Alpha virt. eigenvalues -- 5.82536 5.85128 5.88903 5.91132 5.93594
12757	Alpha virt. eigenvalues -- 5.93640 5.97077 6.00843 6.06711 6.11344
12758	Alpha virt. eigenvalues -- 6.15479 6.15961 6.19569 6.22040 6.23269
12759	Alpha virt. eigenvalues -- 6.24989 6.31047 6.34756 6.34988 6.36501
12760	Alpha virt. eigenvalues -- 6.44303 6.48417 6.49773 6.53129 6.54777
12761	Alpha virt. eigenvalues -- 6.58482 6.59738 6.60817 6.66211 6.71799
12762	Alpha virt. eigenvalues -- 6.72087 6.77346 6.83532 6.85692 6.86095
12763	Alpha virt. eigenvalues -- 6.92143 6.94026 6.97692 7.06375 7.06730
12764	Alpha virt. eigenvalues -- 7.11477 7.14588 7.16875 7.22684 7.24223
12765	Alpha virt. eigenvalues -- 7.24430 7.32320 7.36859 7.37185 7.44789
12766	Alpha virt. eigenvalues -- 7.45603 7.47316 7.47816 7.51194 7.56410
12767	Alpha virt. eigenvalues -- 7.57796 7.59852 7.60521 7.65118 7.73967
12768	Alpha virt. eigenvalues -- 7.75127 7.76650 7.77487 7.78749 7.85049
12769	Alpha virt. eigenvalues -- 7.91758 7.92316 7.94512 7.96705 8.01032
12770	Alpha virt. eigenvalues -- 8.01222 8.02055 8.03346 8.05013 8.06642
12771	Alpha virt. eigenvalues -- 8.07114 8.09515 8.13951 8.16714 8.20083
12772	Alpha virt. eigenvalues -- 8.20230 8.23089 8.23966 8.27840 8.30266
12773	Alpha virt. eigenvalues -- 8.32106 8.34476 8.38097 8.41374 8.43004
12774	Alpha virt. eigenvalues -- 8.44972 8.46680 8.50929 8.52155 8.54509
12775	Alpha virt. eigenvalues -- 8.55747 8.59204 8.61374 8.67288 8.70123
12776	Alpha virt. eigenvalues -- 8.70849 8.76142 8.83148 8.84053 8.85922
12777	Alpha virt. eigenvalues -- 8.86739 8.88017 8.88896 8.89579 8.92972
12778	Alpha virt. eigenvalues -- 8.95807 8.97564 9.00974 9.09236 9.09751
12779	Alpha virt. eigenvalues -- 9.14715 9.16137 9.36495 9.40267 9.43862
12780	Alpha virt. eigenvalues -- 9.53106 9.65998 9.70604 9.72142 9.76713
12781	Alpha virt. eigenvalues -- 9.78204 9.88261 9.89896 9.93729 9.95894
12782	Alpha virt. eigenvalues -- 10.03099 10.07767 10.25292 10.40041 10.40570
12783	Alpha virt. eigenvalues -- 10.47361 10.56495 10.65548 10.70914 10.92138
12784	Alpha virt. eigenvalues -- 11.27390 11.39805 11.67682 11.77294 11.77662
12785	Alpha virt. eigenvalues -- 11.91231 12.02703 12.15059 13.31239 14.64351
12786	Alpha virt. eigenvalues -- 15.15005 24.72506 28.74026 29.02018 29.10870
12787	Alpha virt. eigenvalues -- 29.17015 38.27964 84.14569 148.08770 197.59666
12788	Alpha virt. eigenvalues -- 451.16188
12789	Condensed to atoms (all electrons):
12790	1 2 3 4 5 6
12791	1 S 15.604062 0.316248 0.353825 -0.005002 -0.000567 -0.000567
12792	2 H 0.316248 0.493021 -0.008771 0.058039 -0.005602 -0.005602
12793	3 H 0.353825 -0.008771 0.593930 0.006084 -0.000178 -0.000178
12794	4 N -0.005002 0.058039 0.006084 6.653644 0.299865 0.299865
12795	5 H -0.000567 -0.005602 -0.000178 0.299865 0.577512 0.006252
12796	6 H -0.000567 -0.005602 -0.000178 0.299865 0.006252 0.577512
12797	7 C 0.003588 -0.012273 -0.001025 0.271863 -0.042038 -0.042038
12798	8 H 0.000292 0.001981 0.000024 -0.054894 0.002475 0.002475
12799	9 H 0.001018 -0.000150 0.000075 -0.053975 -0.013830 -0.001230
12800	10 H 0.001018 -0.000150 0.000075 -0.053975 -0.001230 -0.013830
12801	7 8 9 10
12802	1 S 0.003588 0.000292 0.001018 0.001018
12803	2 H -0.012273 0.001981 -0.000150 -0.000150
12804	3 H -0.001025 0.000024 0.000075 0.000075
12805	4 N 0.271863 -0.054894 -0.053975 -0.053975
12806	5 H -0.042038 0.002475 -0.013830 -0.001230
12807	6 H -0.042038 0.002475 -0.001230 -0.013830
12808	7 C 4.611372 0.397320 0.415284 0.415284
12809	8 H 0.397320 0.645691 -0.016881 -0.016881
12810	9 H 0.415284 -0.016881 0.633286 -0.013742
12811	10 H 0.415284 -0.016881 -0.013742 0.633286
12812	Mulliken charges:
12813	1
12814	1 S -0.273915
12815	2 H 0.163260
12816	3 H 0.056140
12817	4 N -0.421515
12818	5 H 0.177341
12819	6 H 0.177341
12820	7 C -0.017337
12821	8 H 0.038398
12822	9 H 0.050143
12823	10 H 0.050143
12824	Sum of Mulliken charges = -0.00000
12825	Mulliken charges with hydrogens summed into heavy atoms:
12826	1
12827	1 S -0.054515
12828	4 N -0.066832
12829	7 C 0.121347
12830	APT charges:
12831	1
12832	1 S -0.270442
12833	2 H 0.275616
12834	3 H 0.036204
12835	4 N -0.504985
12836	5 H 0.123233
12837	6 H 0.123233
12838	7 C 0.296643
12839	8 H -0.064185
12840	9 H -0.007658
12841	10 H -0.007658
12842	Sum of APT charges = 0.00000
12843	APT charges with hydrogens summed into heavy atoms:
12844	1
12845	1 S 0.041378
12846	4 N -0.258520
12847	7 C 0.217142
12848	Electronic spatial extent (au): <R**2>= 547.4526
12849	Charge= -0.0000 electrons
12850	Dipole moment (field-independent basis, Debye):
12851	X= 2.5543 Y= -1.6418 Z= 0.0000 Tot= 3.0365
12852	Quadrupole moment (field-independent basis, Debye-Ang):
12853	XX= -27.3869 YY= -26.1130 ZZ= -29.5946
12854	XY= 0.2451 XZ= 0.0000 YZ= -0.0000
12855	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
12856	XX= 0.3113 YY= 1.5852 ZZ= -1.8965
12857	XY= 0.2451 XZ= 0.0000 YZ= -0.0000
12858	Octapole moment (field-independent basis, Debye-Ang**2):
12859	XXX= 15.4369 YYY= 5.8322 ZZZ= 0.0000 XYY= 2.8922
12860	XXY= -5.7908 XXZ= -0.0000 XZZ= 6.7122 YZZ= -5.3876
12861	YYZ= 0.0000 XYZ= -0.0000
12862	Hexadecapole moment (field-independent basis, Debye-Ang**3):
12863	XXXX= -243.0773 YYYY= -421.2410 ZZZZ= -51.2049 XXXY= 115.8060
12864	XXXZ= -0.0000 YYYX= 113.3794 YYYZ= -0.0000 ZZZX= -0.0000
12865	ZZZY= 0.0000 XXYY= -118.5168 XXZZ= -48.0470 YYZZ= -88.6324
12866	XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4509
12867	N-N= 1.020452737594D+02 E-N=-1.377092887876D+03 KE= 4.941815411727D+02
12868	Exact polarizability: 54.069 -5.373 58.958 0.000 0.000 48.315
12869	Approx polarizability: 74.006 -2.935 76.472 -0.000 -0.000 67.490
12870	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
12871	-------------------------------------------------------------------
12872	Center Atomic Forces (Hartrees/Bohr)
12873	Number Number X Y Z
12874	-------------------------------------------------------------------
12875	1 16 0.000013227 -0.000022508 -0.000000000
12876	2 1 -0.000008923 0.000014279 0.000000000
12877	3 1 0.000006191 -0.000002389 -0.000000000
12878	4 7 -0.000223593 0.000198756 0.000000000
12879	5 1 0.000006034 -0.000012001 -0.000012000
12880	6 1 0.000006034 -0.000012001 0.000012000
12881	7 6 -0.000494648 0.001013029 0.000000000
12882	8 1 -0.000700339 -0.000350824 -0.000000000
12883	9 1 0.000698010 -0.000413170 0.000539181
12884	10 1 0.000698010 -0.000413170 -0.000539181
12885	-------------------------------------------------------------------
12886	Cartesian Forces: Max 0.001013029 RMS 0.000359300
12887	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
12888	Re-enter D2Numr: normal mode 15 step-down number 1
12889	Basis read from rwf: (5D, 7F)
12890	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
12891	18 alpha electrons 18 beta electrons
12892	nuclear repulsion energy 102.0472900538 Hartrees.
12893	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
12894	Integral buffers will be 131072 words long.
12895	Raffenetti 2 integral format.
12896	Two-electron integral symmetry is turned off.
12897	Nuclear repulsion after empirical dispersion term = 102.0431338388 Hartrees.
12898	One-electron integrals computed using PRISM.
12899	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
12900	NBsUse= 434 1.00D-06 EigRej= 8.31D-07 NBFU= 434
12901	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
12902	B after Tr= -0.000000 -0.000000 0.000204
12903	Rot= 1.000000 0.000029 0.000008 -0.000000 Ang= 0.00 deg.
12904	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
12905	Requested convergence on MAX density matrix=1.00D-06.
12906	Requested convergence on energy=1.00D-06.
12907	No special actions if energy rises.
12908	SCF Done: E(RB3LYP) = -495.361842545 A.U. after 5 cycles
12909	NFock= 5 Conv=0.90D-08 -V/T= 2.0024
12910	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
12911	Range of M.O.s used for correlation: 1 434
12912	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
12913	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
12914
12915	**** Warning!!: The largest alpha MO coefficient is 0.44559868D+02
12916
12917	Symmetrizing basis deriv contribution to polar:
12918	IMax=3 JMax=2 DiffMx= 0.00D+00
12919	G2DrvN: will do 11 centers at a time, making 1 passes.
12920	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
12921	End of G2Drv F.D. properties file 721 does not exist.
12922	End of G2Drv F.D. properties file 722 does not exist.
12923	End of G2Drv F.D. properties file 788 does not exist.
12924	IDoAtm=1111111111
12925	Differentiating once with respect to electric field.
12926	with respect to dipole field.
12927	Differentiating once with respect to nuclear coordinates.
12928	CalDSu exits because no D1Ps are significant.
12929	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
12930	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
12931	AX will form 30 AO Fock derivatives at one time.
12932	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01.
12933	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02.
12934	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03.
12935	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04.
12936	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.81D-06.
12937	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 1.99D-07.
12938	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-15 7.80D-09.
12939	InvSVY: IOpt=1 It= 1 EMax= 6.22D-15
12940	Solved reduced A of dimension 177 with 33 vectors.
12941	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
12942	End of Minotr F.D. properties file 721 does not exist.
12943	End of Minotr F.D. properties file 722 does not exist.
12944	End of Minotr F.D. properties file 788 does not exist.
12945
12946	**********************************************************************
12947
12948	Population analysis using the SCF density.
12949
12950	**********************************************************************
12951
12952	Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20177 -7.91460 -5.87747
12953	Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856
12954	Alpha occ. eigenvalues -- -0.51285 -0.46360 -0.43177 -0.41159 -0.38710
12955	Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366
12956	Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130
12957	Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08123 0.08564
12958	Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130
12959	Alpha virt. eigenvalues -- 0.14254 0.14757 0.14982 0.16170 0.17405
12960	Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20494 0.20920
12961	Alpha virt. eigenvalues -- 0.21660 0.22706 0.24158 0.25728 0.25820
12962	Alpha virt. eigenvalues -- 0.26403 0.26724 0.27593 0.28350 0.28724
12963	Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31607
12964	Alpha virt. eigenvalues -- 0.31958 0.33506 0.35090 0.35480 0.36135
12965	Alpha virt. eigenvalues -- 0.37193 0.37263 0.37499 0.38733 0.39667
12966	Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45303 0.46080
12967	Alpha virt. eigenvalues -- 0.47141 0.47222 0.49503 0.50126 0.50792
12968	Alpha virt. eigenvalues -- 0.51877 0.53227 0.53831 0.56498 0.56911
12969	Alpha virt. eigenvalues -- 0.59944 0.61735 0.62941 0.65538 0.68806
12970	Alpha virt. eigenvalues -- 0.69445 0.69873 0.73503 0.77411 0.78032
12971	Alpha virt. eigenvalues -- 0.80362 0.80967 0.82211 0.83630 0.83741
12972	Alpha virt. eigenvalues -- 0.85169 0.85958 0.88693 0.90391 0.94597
12973	Alpha virt. eigenvalues -- 0.95417 0.95998 0.98567 0.98867 1.00147
12974	Alpha virt. eigenvalues -- 1.02865 1.05447 1.06019 1.06628 1.07960
12975	Alpha virt. eigenvalues -- 1.09219 1.09725 1.10678 1.13117 1.14550
12976	Alpha virt. eigenvalues -- 1.15434 1.16747 1.17048 1.18059 1.19530
12977	Alpha virt. eigenvalues -- 1.20641 1.21967 1.22579 1.25391 1.26201
12978	Alpha virt. eigenvalues -- 1.27907 1.31188 1.31438 1.32160 1.32375
12979	Alpha virt. eigenvalues -- 1.35591 1.37283 1.43603 1.43803 1.44839
12980	Alpha virt. eigenvalues -- 1.46707 1.50585 1.53193 1.56604 1.60792
12981	Alpha virt. eigenvalues -- 1.69263 1.69479 1.77133 1.78461 1.84173
12982	Alpha virt. eigenvalues -- 1.85233 1.89609 1.90919 1.93426 1.98706
12983	Alpha virt. eigenvalues -- 2.00151 2.01366 2.02860 2.07458 2.10331
12984	Alpha virt. eigenvalues -- 2.13800 2.14955 2.16427 2.19643 2.22430
12985	Alpha virt. eigenvalues -- 2.23617 2.26413 2.27799 2.29686 2.30483
12986	Alpha virt. eigenvalues -- 2.32247 2.33711 2.37243 2.38045 2.41728
12987	Alpha virt. eigenvalues -- 2.42309 2.43392 2.47603 2.48434 2.49733
12988	Alpha virt. eigenvalues -- 2.50384 2.54011 2.56019 2.56956 2.57656
12989	Alpha virt. eigenvalues -- 2.62044 2.63040 2.64387 2.68031 2.69171
12990	Alpha virt. eigenvalues -- 2.70538 2.71463 2.74630 2.80154 2.80397
12991	Alpha virt. eigenvalues -- 2.80938 2.82363 2.82567 2.85052 2.88335
12992	Alpha virt. eigenvalues -- 2.88550 2.90569 2.92104 2.92592 2.94394
12993	Alpha virt. eigenvalues -- 2.94465 2.98453 3.00859 3.01533 3.05074
12994	Alpha virt. eigenvalues -- 3.07231 3.08563 3.09631 3.13257 3.14292
12995	Alpha virt. eigenvalues -- 3.14938 3.19248 3.19888 3.22318 3.25466
12996	Alpha virt. eigenvalues -- 3.25997 3.28269 3.31348 3.31585 3.33873
12997	Alpha virt. eigenvalues -- 3.35930 3.38918 3.39459 3.39968 3.45823
12998	Alpha virt. eigenvalues -- 3.46800 3.51366 3.52274 3.52986 3.54112
12999	Alpha virt. eigenvalues -- 3.58289 3.63372 3.69942 3.73584 3.77790
13000	Alpha virt. eigenvalues -- 3.78916 3.79431 3.85479 3.87069 3.89581
13001	Alpha virt. eigenvalues -- 3.96174 3.96528 3.99914 4.03629 4.07543
13002	Alpha virt. eigenvalues -- 4.11801 4.14875 4.16803 4.28946 4.29231
13003	Alpha virt. eigenvalues -- 4.31365 4.37422 4.39379 4.45957 4.53095
13004	Alpha virt. eigenvalues -- 4.70336 5.03442 5.07566 5.16538 5.34643
13005	Alpha virt. eigenvalues -- 5.39274 5.40985 5.48862 5.57349 5.70998
13006	Alpha virt. eigenvalues -- 5.73094 5.80190 5.80642 5.80994 5.82315
13007	Alpha virt. eigenvalues -- 5.82569 5.85157 5.88942 5.91141 5.93605
13008	Alpha virt. eigenvalues -- 5.93719 5.96947 6.00469 6.06846 6.11248
13009	Alpha virt. eigenvalues -- 6.15500 6.16363 6.19346 6.22210 6.23274
13010	Alpha virt. eigenvalues -- 6.24929 6.30924 6.34454 6.35067 6.36635
13011	Alpha virt. eigenvalues -- 6.44415 6.48433 6.49805 6.53100 6.54582
13012	Alpha virt. eigenvalues -- 6.58452 6.59679 6.61025 6.66155 6.71680
13013	Alpha virt. eigenvalues -- 6.72187 6.77429 6.83421 6.85544 6.86094
13014	Alpha virt. eigenvalues -- 6.92012 6.94035 6.97672 7.06317 7.06802
13015	Alpha virt. eigenvalues -- 7.11686 7.14437 7.17131 7.22782 7.24288
13016	Alpha virt. eigenvalues -- 7.24498 7.32303 7.36703 7.37254 7.44755
13017	Alpha virt. eigenvalues -- 7.45697 7.47685 7.48024 7.50745 7.56345
13018	Alpha virt. eigenvalues -- 7.57891 7.59871 7.60320 7.64939 7.73977
13019	Alpha virt. eigenvalues -- 7.75038 7.76934 7.77359 7.78809 7.85408
13020	Alpha virt. eigenvalues -- 7.91635 7.92296 7.94387 7.96754 8.00921
13021	Alpha virt. eigenvalues -- 8.01023 8.01998 8.03361 8.05061 8.06694
13022	Alpha virt. eigenvalues -- 8.07211 8.09579 8.13932 8.16706 8.19907
13023	Alpha virt. eigenvalues -- 8.20407 8.23232 8.23975 8.27776 8.30402
13024	Alpha virt. eigenvalues -- 8.32210 8.34232 8.38211 8.41342 8.42958
13025	Alpha virt. eigenvalues -- 8.45381 8.46108 8.50849 8.52125 8.54773
13026	Alpha virt. eigenvalues -- 8.55897 8.59347 8.61277 8.67122 8.69981
13027	Alpha virt. eigenvalues -- 8.70598 8.76723 8.82883 8.84058 8.85924
13028	Alpha virt. eigenvalues -- 8.86743 8.88013 8.89224 8.90150 8.93092
13029	Alpha virt. eigenvalues -- 8.95735 8.97108 9.01105 9.08574 9.09464
13030	Alpha virt. eigenvalues -- 9.14704 9.15916 9.36622 9.40267 9.43660
13031	Alpha virt. eigenvalues -- 9.53153 9.65990 9.70571 9.71733 9.76888
13032	Alpha virt. eigenvalues -- 9.78653 9.88431 9.90274 9.93620 9.95841
13033	Alpha virt. eigenvalues -- 10.03306 10.07555 10.24928 10.39630 10.40594
13034	Alpha virt. eigenvalues -- 10.47850 10.56275 10.65608 10.70949 10.92214
13035	Alpha virt. eigenvalues -- 11.27465 11.39765 11.67692 11.77333 11.77629
13036	Alpha virt. eigenvalues -- 11.91269 12.02399 12.15282 13.31038 14.64378
13037	Alpha virt. eigenvalues -- 15.14944 24.72508 28.74028 29.02032 29.10877
13038	Alpha virt. eigenvalues -- 29.17016 38.27953 84.14571 148.08780 197.59663
13039	Alpha virt. eigenvalues -- 451.16191
13040	Condensed to atoms (all electrons):
13041	1 2 3 4 5 6
13042	1 S 15.603830 0.316378 0.353865 -0.005055 -0.000560 -0.000571
13043	2 H 0.316378 0.493361 -0.008795 0.058140 -0.005604 -0.005545
13044	3 H 0.353865 -0.008795 0.593929 0.006060 -0.000171 -0.000171
13045	4 N -0.005055 0.058140 0.006060 6.652118 0.300328 0.300015
13046	5 H -0.000560 -0.005604 -0.000171 0.300328 0.576098 0.006100
13047	6 H -0.000571 -0.005545 -0.000171 0.300015 0.006100 0.577474
13048	7 C 0.003510 -0.012504 -0.001021 0.271702 -0.040927 -0.042134
13049	8 H 0.000280 0.001997 0.000023 -0.054421 0.002595 0.002704
13050	9 H 0.001037 -0.000112 0.000075 -0.053782 -0.013947 -0.001209
13051	10 H 0.001042 -0.000222 0.000070 -0.054706 -0.001277 -0.014017
13052	7 8 9 10
13053	1 S 0.003510 0.000280 0.001037 0.001042
13054	2 H -0.012504 0.001997 -0.000112 -0.000222
13055	3 H -0.001021 0.000023 0.000075 0.000070
13056	4 N 0.271702 -0.054421 -0.053782 -0.054706
13057	5 H -0.040927 0.002595 -0.013947 -0.001277
13058	6 H -0.042134 0.002704 -0.001209 -0.014017
13059	7 C 4.611039 0.395898 0.414817 0.417108
13060	8 H 0.395898 0.646799 -0.017210 -0.016994
13061	9 H 0.414817 -0.017210 0.634446 -0.013611
13062	10 H 0.417108 -0.016994 -0.013611 0.632548
13063	Mulliken charges:
13064	1
13065	1 S -0.273755
13066	2 H 0.162905
13067	3 H 0.056135
13068	4 N -0.420398
13069	5 H 0.177365
13070	6 H 0.177354
13071	7 C -0.017486
13072	8 H 0.038328
13073	9 H 0.049496
13074	10 H 0.050058
13075	Sum of Mulliken charges = -0.00000
13076	Mulliken charges with hydrogens summed into heavy atoms:
13077	1
13078	1 S -0.054715
13079	4 N -0.065680
13080	7 C 0.120395
13081	APT charges:
13082	1
13083	1 S -0.270248
13084	2 H 0.275507
13085	3 H 0.036168
13086	4 N -0.504871
13087	5 H 0.123039
13088	6 H 0.123477
13089	7 C 0.297753
13090	8 H -0.065656
13091	9 H -0.008335
13092	10 H -0.006833
13093	Sum of APT charges = 0.00000
13094	APT charges with hydrogens summed into heavy atoms:
13095	1
13096	1 S 0.041426
13097	4 N -0.258355
13098	7 C 0.216929
13099	Electronic spatial extent (au): <R**2>= 547.5070
13100	Charge= 0.0000 electrons
13101	Dipole moment (field-independent basis, Debye):
13102	X= 2.5572 Y= -1.6423 Z= 0.0042 Tot= 3.0392
13103	Quadrupole moment (field-independent basis, Debye-Ang):
13104	XX= -27.3999 YY= -26.1111 ZZ= -29.5777
13105	XY= 0.2507 XZ= 0.0085 YZ= -0.0288
13106	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
13107	XX= 0.2963 YY= 1.5851 ZZ= -1.8814
13108	XY= 0.2507 XZ= 0.0085 YZ= -0.0288
13109	Octapole moment (field-independent basis, Debye-Ang**2):
13110	XXX= 15.4150 YYY= 5.8242 ZZZ= -0.0073 XYY= 2.8530
13111	XXY= -5.7369 XXZ= 0.0009 XZZ= 6.7174 YZZ= -5.4237
13112	YYZ= 0.1038 XYZ= -0.0352
13113	Hexadecapole moment (field-independent basis, Debye-Ang**3):
13114	XXXX= -243.0346 YYYY= -421.3253 ZZZZ= -51.2101 XXXY= 115.8773
13115	XXXZ= -0.0146 YYYX= 113.5339 YYYZ= -0.2726 ZZZX= -0.0041
13116	ZZZY= 0.0366 XXYY= -118.6713 XXZZ= -48.0469 YYZZ= -88.5682
13117	XXYZ= -0.0196 YYXZ= 0.0912 ZZXY= 41.4404
13118	N-N= 1.020431338388D+02 E-N=-1.377088356286D+03 KE= 4.941816633285D+02
13119	Exact polarizability: 54.039 -5.366 58.991 -0.009 -0.032 48.330
13120	Approx polarizability: 73.940 -2.917 76.521 -0.013 -0.062 67.521
13121	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
13122	-------------------------------------------------------------------
13123	Center Atomic Forces (Hartrees/Bohr)
13124	Number Number X Y Z
13125	-------------------------------------------------------------------
13126	1 16 -0.000000071 -0.000000344 0.000000864
13127	2 1 -0.000000091 0.000000167 0.000010271
13128	3 1 0.000000146 0.000000216 -0.000004322
13129	4 7 0.000001100 0.000000622 0.000519937
13130	5 1 0.000070453 0.000122189 -0.000014667
13131	6 1 -0.000070650 -0.000121941 -0.000014430
13132	7 6 0.000000104 -0.000006769 0.000782392
13133	8 1 -0.000000829 0.000004119 -0.001109620
13134	9 1 -0.000105238 0.000825538 -0.000087939
13135	10 1 0.000105075 -0.000823798 -0.000082486
13136	-------------------------------------------------------------------
13137	Cartesian Forces: Max 0.001109620 RMS 0.000344040
13138	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
13139	Re-enter D2Numr: normal mode 16 step-up number 1
13140	Basis read from rwf: (5D, 7F)
13141	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
13142	18 alpha electrons 18 beta electrons
13143	nuclear repulsion energy 102.0472900518 Hartrees.
13144	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
13145	Integral buffers will be 131072 words long.
13146	Raffenetti 2 integral format.
13147	Two-electron integral symmetry is turned off.
13148	Nuclear repulsion after empirical dispersion term = 102.0431338368 Hartrees.
13149	One-electron integrals computed using PRISM.
13150	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
13151	NBsUse= 434 1.00D-06 EigRej= 8.31D-07 NBFU= 434
13152	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
13153	B after Tr= 0.000000 0.000000 -0.000204
13154	Rot= 1.000000 -0.000029 -0.000008 -0.000000 Ang= -0.00 deg.
13155	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
13156	Requested convergence on MAX density matrix=1.00D-06.
13157	Requested convergence on energy=1.00D-06.
13158	No special actions if energy rises.
13159	SCF Done: E(RB3LYP) = -495.361842545 A.U. after 5 cycles
13160	NFock= 5 Conv=0.90D-08 -V/T= 2.0024
13161	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
13162	Range of M.O.s used for correlation: 1 434
13163	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
13164	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
13165
13166	**** Warning!!: The largest alpha MO coefficient is 0.44559868D+02
13167
13168	Symmetrizing basis deriv contribution to polar:
13169	IMax=3 JMax=2 DiffMx= 0.00D+00
13170	G2DrvN: will do 11 centers at a time, making 1 passes.
13171	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
13172	End of G2Drv F.D. properties file 721 does not exist.
13173	End of G2Drv F.D. properties file 722 does not exist.
13174	End of G2Drv F.D. properties file 788 does not exist.
13175	IDoAtm=1111111111
13176	Differentiating once with respect to electric field.
13177	with respect to dipole field.
13178	Differentiating once with respect to nuclear coordinates.
13179	CalDSu exits because no D1Ps are significant.
13180	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
13181	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
13182	AX will form 30 AO Fock derivatives at one time.
13183	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01.
13184	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02.
13185	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03.
13186	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04.
13187	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.81D-06.
13188	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07.
13189	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.78D-09.
13190	InvSVY: IOpt=1 It= 1 EMax= 6.22D-15
13191	Solved reduced A of dimension 177 with 33 vectors.
13192	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
13193	End of Minotr F.D. properties file 721 does not exist.
13194	End of Minotr F.D. properties file 722 does not exist.
13195	End of Minotr F.D. properties file 788 does not exist.
13196
13197	**********************************************************************
13198
13199	Population analysis using the SCF density.
13200
13201	**********************************************************************
13202
13203	Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20177 -7.91460 -5.87747
13204	Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856
13205	Alpha occ. eigenvalues -- -0.51285 -0.46360 -0.43177 -0.41159 -0.38710
13206	Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366
13207	Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130
13208	Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08123 0.08564
13209	Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130
13210	Alpha virt. eigenvalues -- 0.14254 0.14757 0.14982 0.16170 0.17405
13211	Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20494 0.20920
13212	Alpha virt. eigenvalues -- 0.21660 0.22706 0.24158 0.25728 0.25820
13213	Alpha virt. eigenvalues -- 0.26403 0.26724 0.27593 0.28350 0.28724
13214	Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31607
13215	Alpha virt. eigenvalues -- 0.31958 0.33506 0.35090 0.35480 0.36135
13216	Alpha virt. eigenvalues -- 0.37193 0.37263 0.37499 0.38733 0.39667
13217	Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45303 0.46080
13218	Alpha virt. eigenvalues -- 0.47141 0.47222 0.49503 0.50126 0.50792
13219	Alpha virt. eigenvalues -- 0.51877 0.53227 0.53831 0.56498 0.56911
13220	Alpha virt. eigenvalues -- 0.59944 0.61735 0.62941 0.65538 0.68806
13221	Alpha virt. eigenvalues -- 0.69445 0.69873 0.73503 0.77411 0.78032
13222	Alpha virt. eigenvalues -- 0.80362 0.80967 0.82211 0.83630 0.83741
13223	Alpha virt. eigenvalues -- 0.85169 0.85958 0.88693 0.90391 0.94597
13224	Alpha virt. eigenvalues -- 0.95417 0.95998 0.98567 0.98867 1.00147
13225	Alpha virt. eigenvalues -- 1.02865 1.05447 1.06019 1.06628 1.07960
13226	Alpha virt. eigenvalues -- 1.09219 1.09725 1.10678 1.13117 1.14550
13227	Alpha virt. eigenvalues -- 1.15434 1.16747 1.17048 1.18059 1.19530
13228	Alpha virt. eigenvalues -- 1.20641 1.21967 1.22579 1.25391 1.26201
13229	Alpha virt. eigenvalues -- 1.27907 1.31188 1.31438 1.32160 1.32375
13230	Alpha virt. eigenvalues -- 1.35591 1.37283 1.43603 1.43803 1.44839
13231	Alpha virt. eigenvalues -- 1.46707 1.50585 1.53193 1.56604 1.60792
13232	Alpha virt. eigenvalues -- 1.69263 1.69479 1.77133 1.78461 1.84173
13233	Alpha virt. eigenvalues -- 1.85233 1.89609 1.90919 1.93426 1.98706
13234	Alpha virt. eigenvalues -- 2.00151 2.01366 2.02860 2.07458 2.10331
13235	Alpha virt. eigenvalues -- 2.13800 2.14955 2.16427 2.19643 2.22430
13236	Alpha virt. eigenvalues -- 2.23617 2.26413 2.27799 2.29686 2.30483
13237	Alpha virt. eigenvalues -- 2.32247 2.33711 2.37243 2.38045 2.41728
13238	Alpha virt. eigenvalues -- 2.42309 2.43392 2.47603 2.48434 2.49733
13239	Alpha virt. eigenvalues -- 2.50384 2.54011 2.56019 2.56956 2.57656
13240	Alpha virt. eigenvalues -- 2.62044 2.63040 2.64387 2.68031 2.69171
13241	Alpha virt. eigenvalues -- 2.70538 2.71463 2.74630 2.80154 2.80397
13242	Alpha virt. eigenvalues -- 2.80938 2.82363 2.82567 2.85052 2.88335
13243	Alpha virt. eigenvalues -- 2.88550 2.90569 2.92104 2.92592 2.94394
13244	Alpha virt. eigenvalues -- 2.94465 2.98453 3.00859 3.01533 3.05074
13245	Alpha virt. eigenvalues -- 3.07231 3.08563 3.09631 3.13257 3.14292
13246	Alpha virt. eigenvalues -- 3.14938 3.19248 3.19888 3.22318 3.25466
13247	Alpha virt. eigenvalues -- 3.25997 3.28269 3.31348 3.31585 3.33873
13248	Alpha virt. eigenvalues -- 3.35930 3.38918 3.39459 3.39968 3.45823
13249	Alpha virt. eigenvalues -- 3.46800 3.51366 3.52274 3.52986 3.54112
13250	Alpha virt. eigenvalues -- 3.58289 3.63372 3.69942 3.73584 3.77790
13251	Alpha virt. eigenvalues -- 3.78916 3.79431 3.85479 3.87069 3.89581
13252	Alpha virt. eigenvalues -- 3.96174 3.96528 3.99914 4.03629 4.07543
13253	Alpha virt. eigenvalues -- 4.11801 4.14875 4.16803 4.28946 4.29231
13254	Alpha virt. eigenvalues -- 4.31365 4.37422 4.39379 4.45957 4.53095
13255	Alpha virt. eigenvalues -- 4.70336 5.03442 5.07566 5.16538 5.34643
13256	Alpha virt. eigenvalues -- 5.39274 5.40985 5.48862 5.57349 5.70998
13257	Alpha virt. eigenvalues -- 5.73094 5.80190 5.80642 5.80994 5.82315
13258	Alpha virt. eigenvalues -- 5.82569 5.85157 5.88942 5.91141 5.93605
13259	Alpha virt. eigenvalues -- 5.93719 5.96947 6.00469 6.06846 6.11248
13260	Alpha virt. eigenvalues -- 6.15500 6.16363 6.19346 6.22210 6.23274
13261	Alpha virt. eigenvalues -- 6.24929 6.30924 6.34454 6.35067 6.36635
13262	Alpha virt. eigenvalues -- 6.44415 6.48433 6.49805 6.53100 6.54582
13263	Alpha virt. eigenvalues -- 6.58452 6.59679 6.61025 6.66155 6.71680
13264	Alpha virt. eigenvalues -- 6.72187 6.77429 6.83421 6.85544 6.86094
13265	Alpha virt. eigenvalues -- 6.92012 6.94035 6.97672 7.06317 7.06802
13266	Alpha virt. eigenvalues -- 7.11686 7.14437 7.17131 7.22782 7.24288
13267	Alpha virt. eigenvalues -- 7.24498 7.32303 7.36703 7.37254 7.44755
13268	Alpha virt. eigenvalues -- 7.45697 7.47685 7.48024 7.50745 7.56345
13269	Alpha virt. eigenvalues -- 7.57891 7.59871 7.60320 7.64939 7.73977
13270	Alpha virt. eigenvalues -- 7.75038 7.76934 7.77359 7.78809 7.85408
13271	Alpha virt. eigenvalues -- 7.91635 7.92296 7.94387 7.96754 8.00921
13272	Alpha virt. eigenvalues -- 8.01023 8.01998 8.03361 8.05061 8.06694
13273	Alpha virt. eigenvalues -- 8.07211 8.09579 8.13932 8.16706 8.19907
13274	Alpha virt. eigenvalues -- 8.20407 8.23232 8.23975 8.27776 8.30402
13275	Alpha virt. eigenvalues -- 8.32210 8.34232 8.38211 8.41342 8.42958
13276	Alpha virt. eigenvalues -- 8.45381 8.46108 8.50849 8.52125 8.54773
13277	Alpha virt. eigenvalues -- 8.55897 8.59347 8.61277 8.67122 8.69981
13278	Alpha virt. eigenvalues -- 8.70598 8.76723 8.82883 8.84058 8.85924
13279	Alpha virt. eigenvalues -- 8.86743 8.88013 8.89224 8.90150 8.93092
13280	Alpha virt. eigenvalues -- 8.95735 8.97108 9.01105 9.08574 9.09464
13281	Alpha virt. eigenvalues -- 9.14704 9.15916 9.36622 9.40267 9.43660
13282	Alpha virt. eigenvalues -- 9.53153 9.65990 9.70571 9.71733 9.76888
13283	Alpha virt. eigenvalues -- 9.78653 9.88431 9.90274 9.93620 9.95841
13284	Alpha virt. eigenvalues -- 10.03306 10.07555 10.24928 10.39630 10.40594
13285	Alpha virt. eigenvalues -- 10.47850 10.56275 10.65608 10.70949 10.92214
13286	Alpha virt. eigenvalues -- 11.27465 11.39765 11.67692 11.77333 11.77629
13287	Alpha virt. eigenvalues -- 11.91269 12.02399 12.15282 13.31038 14.64378
13288	Alpha virt. eigenvalues -- 15.14944 24.72508 28.74028 29.02032 29.10877
13289	Alpha virt. eigenvalues -- 29.17016 38.27953 84.14571 148.08780 197.59663
13290	Alpha virt. eigenvalues -- 451.16191
13291	Condensed to atoms (all electrons):
13292	1 2 3 4 5 6
13293	1 S 15.603830 0.316378 0.353865 -0.005055 -0.000571 -0.000560
13294	2 H 0.316378 0.493361 -0.008795 0.058140 -0.005545 -0.005604
13295	3 H 0.353865 -0.008795 0.593929 0.006060 -0.000171 -0.000171
13296	4 N -0.005055 0.058140 0.006060 6.652118 0.300015 0.300328
13297	5 H -0.000571 -0.005545 -0.000171 0.300015 0.577474 0.006100
13298	6 H -0.000560 -0.005604 -0.000171 0.300328 0.006100 0.576098
13299	7 C 0.003510 -0.012504 -0.001021 0.271702 -0.042134 -0.040927
13300	8 H 0.000280 0.001997 0.000023 -0.054421 0.002704 0.002595
13301	9 H 0.001042 -0.000222 0.000070 -0.054706 -0.014017 -0.001277
13302	10 H 0.001037 -0.000112 0.000075 -0.053782 -0.001209 -0.013947
13303	7 8 9 10
13304	1 S 0.003510 0.000280 0.001042 0.001037
13305	2 H -0.012504 0.001997 -0.000222 -0.000112
13306	3 H -0.001021 0.000023 0.000070 0.000075
13307	4 N 0.271702 -0.054421 -0.054706 -0.053782
13308	5 H -0.042134 0.002704 -0.014017 -0.001209
13309	6 H -0.040927 0.002595 -0.001277 -0.013947
13310	7 C 4.611039 0.395898 0.417108 0.414817
13311	8 H 0.395898 0.646799 -0.016994 -0.017210
13312	9 H 0.417108 -0.016994 0.632548 -0.013611
13313	10 H 0.414817 -0.017210 -0.013611 0.634446
13314	Mulliken charges:
13315	1
13316	1 S -0.273755
13317	2 H 0.162905
13318	3 H 0.056135
13319	4 N -0.420398
13320	5 H 0.177354
13321	6 H 0.177365
13322	7 C -0.017486
13323	8 H 0.038328
13324	9 H 0.050058
13325	10 H 0.049496
13326	Sum of Mulliken charges = 0.00000
13327	Mulliken charges with hydrogens summed into heavy atoms:
13328	1
13329	1 S -0.054715
13330	4 N -0.065680
13331	7 C 0.120395
13332	APT charges:
13333	1
13334	1 S -0.270248
13335	2 H 0.275507
13336	3 H 0.036168
13337	4 N -0.504871
13338	5 H 0.123477
13339	6 H 0.123039
13340	7 C 0.297753
13341	8 H -0.065656
13342	9 H -0.006833
13343	10 H -0.008335
13344	Sum of APT charges = 0.00000
13345	APT charges with hydrogens summed into heavy atoms:
13346	1
13347	1 S 0.041426
13348	4 N -0.258355
13349	7 C 0.216929
13350	Electronic spatial extent (au): <R**2>= 547.5070
13351	Charge= -0.0000 electrons
13352	Dipole moment (field-independent basis, Debye):
13353	X= 2.5572 Y= -1.6423 Z= -0.0042 Tot= 3.0392
13354	Quadrupole moment (field-independent basis, Debye-Ang):
13355	XX= -27.3999 YY= -26.1111 ZZ= -29.5777
13356	XY= 0.2507 XZ= -0.0085 YZ= 0.0288
13357	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
13358	XX= 0.2963 YY= 1.5851 ZZ= -1.8814
13359	XY= 0.2507 XZ= -0.0085 YZ= 0.0288
13360	Octapole moment (field-independent basis, Debye-Ang**2):
13361	XXX= 15.4150 YYY= 5.8242 ZZZ= 0.0073 XYY= 2.8530
13362	XXY= -5.7369 XXZ= -0.0009 XZZ= 6.7174 YZZ= -5.4237
13363	YYZ= -0.1038 XYZ= 0.0352
13364	Hexadecapole moment (field-independent basis, Debye-Ang**3):
13365	XXXX= -243.0346 YYYY= -421.3253 ZZZZ= -51.2101 XXXY= 115.8773
13366	XXXZ= 0.0146 YYYX= 113.5339 YYYZ= 0.2726 ZZZX= 0.0041
13367	ZZZY= -0.0366 XXYY= -118.6713 XXZZ= -48.0469 YYZZ= -88.5682
13368	XXYZ= 0.0196 YYXZ= -0.0912 ZZXY= 41.4404
13369	N-N= 1.020431338368D+02 E-N=-1.377088356282D+03 KE= 4.941816633278D+02
13370	Exact polarizability: 54.039 -5.366 58.991 0.009 0.032 48.330
13371	Approx polarizability: 73.940 -2.917 76.521 0.013 0.062 67.521
13372	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
13373	-------------------------------------------------------------------
13374	Center Atomic Forces (Hartrees/Bohr)
13375	Number Number X Y Z
13376	-------------------------------------------------------------------
13377	1 16 -0.000000071 -0.000000344 -0.000000864
13378	2 1 -0.000000091 0.000000167 -0.000010271
13379	3 1 0.000000146 0.000000216 0.000004322
13380	4 7 0.000001100 0.000000622 -0.000519937
13381	5 1 -0.000070650 -0.000121941 0.000014430
13382	6 1 0.000070453 0.000122189 0.000014667
13383	7 6 0.000000104 -0.000006769 -0.000782392
13384	8 1 -0.000000829 0.000004119 0.001109620
13385	9 1 0.000105075 -0.000823798 0.000082486
13386	10 1 -0.000105238 0.000825538 0.000087939
13387	-------------------------------------------------------------------
13388	Cartesian Forces: Max 0.001109620 RMS 0.000344040
13389	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
13390	Re-enter D2Numr: normal mode 16 step-down number 1
13391	Basis read from rwf: (5D, 7F)
13392	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
13393	18 alpha electrons 18 beta electrons
13394	nuclear repulsion energy 102.0479630097 Hartrees.
13395	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
13396	Integral buffers will be 131072 words long.
13397	Raffenetti 2 integral format.
13398	Two-electron integral symmetry is turned off.
13399	Nuclear repulsion after empirical dispersion term = 102.0438080724 Hartrees.
13400	One-electron integrals computed using PRISM.
13401	NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436
13402	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434
13403	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
13404	B after Tr= 0.000252 0.000089 0.000000
13405	Rot= 1.000000 0.000000 -0.000000 -0.000030 Ang= -0.00 deg.
13406	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
13407	Requested convergence on MAX density matrix=1.00D-06.
13408	Requested convergence on energy=1.00D-06.
13409	No special actions if energy rises.
13410	SCF Done: E(RB3LYP) = -495.361839458 A.U. after 7 cycles
13411	NFock= 7 Conv=0.26D-08 -V/T= 2.0024
13412	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
13413	Range of M.O.s used for correlation: 1 434
13414	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
13415	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
13416
13417	**** Warning!!: The largest alpha MO coefficient is 0.44761307D+02
13418
13419	Symmetrizing basis deriv contribution to polar:
13420	IMax=3 JMax=2 DiffMx= 0.00D+00
13421	G2DrvN: will do 11 centers at a time, making 1 passes.
13422	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
13423	End of G2Drv F.D. properties file 721 does not exist.
13424	End of G2Drv F.D. properties file 722 does not exist.
13425	End of G2Drv F.D. properties file 788 does not exist.
13426	IDoAtm=1111111111
13427	Differentiating once with respect to electric field.
13428	with respect to dipole field.
13429	Differentiating once with respect to nuclear coordinates.
13430	CalDSu exits because no D1Ps are significant.
13431	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
13432	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
13433	AX will form 30 AO Fock derivatives at one time.
13434	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.84D-01.
13435	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.61D-02.
13436	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.24D-03.
13437	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04.
13438	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.73D-06.
13439	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.81D-12 2.00D-07.
13440	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.73D-09.
13441	InvSVY: IOpt=1 It= 1 EMax= 3.55D-15
13442	Solved reduced A of dimension 177 with 33 vectors.
13443	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
13444	End of Minotr F.D. properties file 721 does not exist.
13445	End of Minotr F.D. properties file 722 does not exist.
13446	End of Minotr F.D. properties file 788 does not exist.
13447
13448	**********************************************************************
13449
13450	Population analysis using the SCF density.
13451
13452	**********************************************************************
13453
13454	Alpha occ. eigenvalues -- -88.83206 -14.31904 -10.20186 -7.91457 -5.87745
13455	Alpha occ. eigenvalues -- -5.87438 -5.86958 -0.89695 -0.71713 -0.67896
13456	Alpha occ. eigenvalues -- -0.51162 -0.46425 -0.43213 -0.41167 -0.38681
13457	Alpha occ. eigenvalues -- -0.34802 -0.26227 -0.24364
13458	Alpha virt. eigenvalues -- -0.01354 0.01101 0.01243 0.03073 0.03130
13459	Alpha virt. eigenvalues -- 0.04478 0.05568 0.06009 0.08143 0.08570
13460	Alpha virt. eigenvalues -- 0.09862 0.09953 0.10678 0.11811 0.13125
13461	Alpha virt. eigenvalues -- 0.14267 0.14751 0.14959 0.16191 0.17405
13462	Alpha virt. eigenvalues -- 0.18791 0.19299 0.19642 0.20491 0.20921
13463	Alpha virt. eigenvalues -- 0.21652 0.22714 0.24154 0.25735 0.25788
13464	Alpha virt. eigenvalues -- 0.26400 0.26725 0.27599 0.28356 0.28732
13465	Alpha virt. eigenvalues -- 0.29374 0.30008 0.30746 0.31096 0.31622
13466	Alpha virt. eigenvalues -- 0.31963 0.33559 0.35068 0.35489 0.36125
13467	Alpha virt. eigenvalues -- 0.37193 0.37243 0.37487 0.38752 0.39692
13468	Alpha virt. eigenvalues -- 0.40383 0.41764 0.43684 0.45317 0.46091
13469	Alpha virt. eigenvalues -- 0.47155 0.47227 0.49455 0.50151 0.50785
13470	Alpha virt. eigenvalues -- 0.51870 0.53219 0.53875 0.56488 0.56899
13471	Alpha virt. eigenvalues -- 0.59945 0.61621 0.62925 0.65485 0.68864
13472	Alpha virt. eigenvalues -- 0.69428 0.69855 0.73546 0.77472 0.78098
13473	Alpha virt. eigenvalues -- 0.80358 0.80980 0.82191 0.83602 0.83727
13474	Alpha virt. eigenvalues -- 0.85148 0.86000 0.88704 0.90432 0.94537
13475	Alpha virt. eigenvalues -- 0.95465 0.96012 0.98584 0.99014 1.00067
13476	Alpha virt. eigenvalues -- 1.02773 1.05429 1.05985 1.06574 1.07968
13477	Alpha virt. eigenvalues -- 1.09211 1.09698 1.10674 1.13061 1.14544
13478	Alpha virt. eigenvalues -- 1.15445 1.16635 1.17070 1.18039 1.19578
13479	Alpha virt. eigenvalues -- 1.20655 1.21988 1.22572 1.25413 1.26169
13480	Alpha virt. eigenvalues -- 1.27831 1.31141 1.31532 1.32027 1.32248
13481	Alpha virt. eigenvalues -- 1.35589 1.37302 1.43670 1.43768 1.44875
13482	Alpha virt. eigenvalues -- 1.46740 1.50551 1.53204 1.56500 1.60839
13483	Alpha virt. eigenvalues -- 1.69525 1.69564 1.77423 1.78446 1.84454
13484	Alpha virt. eigenvalues -- 1.85175 1.89658 1.90888 1.93438 1.98787
13485	Alpha virt. eigenvalues -- 2.00060 2.01421 2.02904 2.07495 2.10330
13486	Alpha virt. eigenvalues -- 2.13941 2.14837 2.16443 2.19640 2.22473
13487	Alpha virt. eigenvalues -- 2.23556 2.26262 2.27702 2.29410 2.30184
13488	Alpha virt. eigenvalues -- 2.32232 2.33665 2.37325 2.38047 2.41772
13489	Alpha virt. eigenvalues -- 2.42249 2.43425 2.47551 2.48350 2.49712
13490	Alpha virt. eigenvalues -- 2.50214 2.53933 2.56020 2.56836 2.57514
13491	Alpha virt. eigenvalues -- 2.62057 2.63029 2.64478 2.67986 2.69209
13492	Alpha virt. eigenvalues -- 2.70552 2.71488 2.74441 2.80162 2.80440
13493	Alpha virt. eigenvalues -- 2.80887 2.82392 2.82455 2.85078 2.88483
13494	Alpha virt. eigenvalues -- 2.88489 2.90574 2.92070 2.92579 2.94436
13495	Alpha virt. eigenvalues -- 2.94516 2.98266 3.00823 3.01557 3.05157
13496	Alpha virt. eigenvalues -- 3.07190 3.08512 3.09588 3.13404 3.14323
13497	Alpha virt. eigenvalues -- 3.14939 3.19527 3.19894 3.22294 3.25760
13498	Alpha virt. eigenvalues -- 3.25913 3.28239 3.31354 3.31595 3.33907
13499	Alpha virt. eigenvalues -- 3.35825 3.38972 3.39407 3.40063 3.45845
13500	Alpha virt. eigenvalues -- 3.46785 3.51298 3.52281 3.52859 3.54092
13501	Alpha virt. eigenvalues -- 3.58231 3.63332 3.70069 3.73572 3.77771
13502	Alpha virt. eigenvalues -- 3.78953 3.79317 3.85522 3.87056 3.89528
13503	Alpha virt. eigenvalues -- 3.96410 3.96724 4.00015 4.03718 4.07517
13504	Alpha virt. eigenvalues -- 4.11573 4.15122 4.16902 4.28609 4.29165
13505	Alpha virt. eigenvalues -- 4.31370 4.37494 4.39302 4.45822 4.53141
13506	Alpha virt. eigenvalues -- 4.70201 5.03440 5.07706 5.16014 5.34548
13507	Alpha virt. eigenvalues -- 5.39606 5.40902 5.48638 5.56967 5.71382
13508	Alpha virt. eigenvalues -- 5.73164 5.80311 5.80749 5.81056 5.82289
13509	Alpha virt. eigenvalues -- 5.82559 5.85174 5.88976 5.91197 5.93545
13510	Alpha virt. eigenvalues -- 5.93688 5.96857 6.00647 6.07821 6.10915
13511	Alpha virt. eigenvalues -- 6.15565 6.16772 6.19137 6.22165 6.23285
13512	Alpha virt. eigenvalues -- 6.25070 6.30923 6.34731 6.34830 6.36154
13513	Alpha virt. eigenvalues -- 6.44037 6.48430 6.49777 6.53119 6.54670
13514	Alpha virt. eigenvalues -- 6.58391 6.59658 6.61642 6.65911 6.71350
13515	Alpha virt. eigenvalues -- 6.72063 6.77185 6.83306 6.85428 6.86093
13516	Alpha virt. eigenvalues -- 6.91840 6.94037 6.97618 7.05993 7.06684
13517	Alpha virt. eigenvalues -- 7.11549 7.14314 7.16944 7.23788 7.24157
13518	Alpha virt. eigenvalues -- 7.24481 7.32325 7.36740 7.37308 7.44882
13519	Alpha virt. eigenvalues -- 7.45956 7.47986 7.47997 7.50618 7.56393
13520	Alpha virt. eigenvalues -- 7.57966 7.60037 7.60358 7.64920 7.74103
13521	Alpha virt. eigenvalues -- 7.74982 7.76646 7.77283 7.78906 7.85142
13522	Alpha virt. eigenvalues -- 7.91321 7.92407 7.94381 7.96690 8.00837
13523	Alpha virt. eigenvalues -- 8.01230 8.01631 8.03365 8.05090 8.06987
13524	Alpha virt. eigenvalues -- 8.07085 8.09789 8.14584 8.16530 8.19937
13525	Alpha virt. eigenvalues -- 8.20426 8.23315 8.23960 8.27699 8.30825
13526	Alpha virt. eigenvalues -- 8.32003 8.34501 8.38174 8.41492 8.42960
13527	Alpha virt. eigenvalues -- 8.45298 8.46074 8.50466 8.52026 8.54675
13528	Alpha virt. eigenvalues -- 8.56108 8.59154 8.61368 8.67310 8.70262
13529	Alpha virt. eigenvalues -- 8.70620 8.77031 8.82973 8.84066 8.85922
13530	Alpha virt. eigenvalues -- 8.86711 8.88013 8.89469 8.89492 8.92887
13531	Alpha virt. eigenvalues -- 8.95745 8.96863 9.00891 9.08318 9.08970
13532	Alpha virt. eigenvalues -- 9.14871 9.16301 9.35980 9.40341 9.43357
13533	Alpha virt. eigenvalues -- 9.53020 9.65782 9.70743 9.71736 9.77006
13534	Alpha virt. eigenvalues -- 9.78690 9.88951 9.89813 9.93133 9.95579
13535	Alpha virt. eigenvalues -- 10.03623 10.07467 10.24840 10.39706 10.40611
13536	Alpha virt. eigenvalues -- 10.47953 10.56131 10.66577 10.71000 10.92395
13537	Alpha virt. eigenvalues -- 11.27616 11.38709 11.67484 11.77200 11.77417
13538	Alpha virt. eigenvalues -- 11.91349 12.02391 12.15251 13.31135 14.64791
13539	Alpha virt. eigenvalues -- 15.14290 24.72521 28.74028 29.02213 29.10888
13540	Alpha virt. eigenvalues -- 29.17020 38.27969 84.14583 148.08986 197.59683
13541	Alpha virt. eigenvalues -- 451.16210
13542	Condensed to atoms (all electrons):
13543	1 2 3 4 5 6
13544	1 S 15.603871 0.316384 0.353842 -0.005154 -0.000522 -0.000522
13545	2 H 0.316384 0.493091 -0.008792 0.057646 -0.005591 -0.005591
13546	3 H 0.353842 -0.008792 0.593968 0.006073 -0.000184 -0.000184
13547	4 N -0.005154 0.057646 0.006073 6.653807 0.296921 0.296921
13548	5 H -0.000522 -0.005591 -0.000184 0.296921 0.580765 0.007450
13549	6 H -0.000522 -0.005591 -0.000184 0.296921 0.007450 0.580765
13550	7 C 0.003582 -0.012242 -0.000999 0.274104 -0.042056 -0.042056
13551	8 H 0.000279 0.001977 0.000023 -0.054309 0.002484 0.002484
13552	9 H 0.001024 -0.000062 0.000074 -0.054143 -0.013868 -0.001079
13553	10 H 0.001024 -0.000062 0.000074 -0.054143 -0.001079 -0.013868
13554	7 8 9 10
13555	1 S 0.003582 0.000279 0.001024 0.001024
13556	2 H -0.012242 0.001977 -0.000062 -0.000062
13557	3 H -0.000999 0.000023 0.000074 0.000074
13558	4 N 0.274104 -0.054309 -0.054143 -0.054143
13559	5 H -0.042056 0.002484 -0.013868 -0.001079
13560	6 H -0.042056 0.002484 -0.001079 -0.013868
13561	7 C 4.610062 0.395667 0.415741 0.415741
13562	8 H 0.395667 0.647544 -0.017043 -0.017043
13563	9 H 0.415741 -0.017043 0.633111 -0.013971
13564	10 H 0.415741 -0.017043 -0.013971 0.633111
13565	Mulliken charges:
13566	1
13567	1 S -0.273806
13568	2 H 0.163243
13569	3 H 0.056104
13570	4 N -0.417724
13571	5 H 0.175680
13572	6 H 0.175680
13573	7 C -0.017544
13574	8 H 0.037936
13575	9 H 0.050215
13576	10 H 0.050215
13577	Sum of Mulliken charges = -0.00000
13578	Mulliken charges with hydrogens summed into heavy atoms:
13579	1
13580	1 S -0.054459
13581	4 N -0.066364
13582	7 C 0.120823
13583	APT charges:
13584	1
13585	1 S -0.270138
13586	2 H 0.275425
13587	3 H 0.036151
13588	4 N -0.503626
13589	5 H 0.122217
13590	6 H 0.122217
13591	7 C 0.298170
13592	8 H -0.065641
13593	9 H -0.007387
13594	10 H -0.007387
13595	Sum of APT charges = 0.00000
13596	APT charges with hydrogens summed into heavy atoms:
13597	1
13598	1 S 0.041438
13599	4 N -0.259193
13600	7 C 0.217754
13601	Electronic spatial extent (au): <R**2>= 547.5305
13602	Charge= -0.0000 electrons
13603	Dipole moment (field-independent basis, Debye):
13604	X= 2.5644 Y= -1.6417 Z= 0.0000 Tot= 3.0449
13605	Quadrupole moment (field-independent basis, Debye-Ang):
13606	XX= -27.3509 YY= -26.1071 ZZ= -29.6049
13607	XY= 0.2562 XZ= 0.0000 YZ= -0.0000
13608	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
13609	XX= 0.3368 YY= 1.5805 ZZ= -1.9173
13610	XY= 0.2562 XZ= 0.0000 YZ= -0.0000
13611	Octapole moment (field-independent basis, Debye-Ang**2):
13612	XXX= 15.5839 YYY= 5.8011 ZZZ= 0.0000 XYY= 2.8372
13613	XXY= -5.7555 XXZ= 0.0000 XZZ= 6.6661 YZZ= -5.4033
13614	YYZ= 0.0000 XYZ= -0.0000
13615	Hexadecapole moment (field-independent basis, Debye-Ang**3):
13616	XXXX= -242.5962 YYYY= -421.2578 ZZZZ= -51.2199 XXXY= 115.7896
13617	XXXZ= -0.0000 YYYX= 113.5512 YYYZ= -0.0000 ZZZX= -0.0000
13618	ZZZY= 0.0000 XXYY= -118.6820 XXZZ= -48.1277 YYZZ= -88.5699
13619	XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4870
13620	N-N= 1.020438080724D+02 E-N=-1.377089644844D+03 KE= 4.941817798457D+02
13621	Exact polarizability: 54.070 -5.354 58.975 0.000 0.000 48.318
13622	Approx polarizability: 73.995 -2.900 76.497 -0.000 -0.000 67.487
13623	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
13624	-------------------------------------------------------------------
13625	Center Atomic Forces (Hartrees/Bohr)
13626	Number Number X Y Z
13627	-------------------------------------------------------------------
13628	1 16 -0.000014524 0.000005586 -0.000000000
13629	2 1 0.000010621 0.000003129 0.000000000
13630	3 1 0.000002062 -0.000000396 0.000000000
13631	4 7 0.001680851 0.001029874 -0.000000000
13632	5 1 -0.001024718 -0.000399785 0.000771965
13633	6 1 -0.001024718 -0.000399785 -0.000771965
13634	7 6 0.000275160 -0.000356223 0.000000000
13635	8 1 -0.000025961 -0.000069203 -0.000000000
13636	9 1 0.000060614 0.000093401 0.000023869
13637	10 1 0.000060614 0.000093401 -0.000023869
13638	-------------------------------------------------------------------
13639	Cartesian Forces: Max 0.001680851 RMS 0.000507671
13640	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
13641	Re-enter D2Numr: normal mode 17 step-up number 1
13642	Basis read from rwf: (5D, 7F)
13643	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
13644	18 alpha electrons 18 beta electrons
13645	nuclear repulsion energy 102.0464968607 Hartrees.
13646	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
13647	Integral buffers will be 131072 words long.
13648	Raffenetti 2 integral format.
13649	Two-electron integral symmetry is turned off.
13650	Nuclear repulsion after empirical dispersion term = 102.0423395408 Hartrees.
13651	One-electron integrals computed using PRISM.
13652	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
13653	NBsUse= 434 1.00D-06 EigRej= 8.27D-07 NBFU= 434
13654	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
13655	B after Tr= -0.000252 -0.000089 -0.000000
13656	Rot= 1.000000 -0.000000 0.000000 0.000030 Ang= 0.00 deg.
13657	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
13658	Requested convergence on MAX density matrix=1.00D-06.
13659	Requested convergence on energy=1.00D-06.
13660	No special actions if energy rises.
13661	SCF Done: E(RB3LYP) = -495.361839535 A.U. after 7 cycles
13662	NFock= 7 Conv=0.26D-08 -V/T= 2.0024
13663	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
13664	Range of M.O.s used for correlation: 1 434
13665	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
13666	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
13667
13668	**** Warning!!: The largest alpha MO coefficient is 0.44771032D+02
13669
13670	Symmetrizing basis deriv contribution to polar:
13671	IMax=3 JMax=2 DiffMx= 0.00D+00
13672	G2DrvN: will do 11 centers at a time, making 1 passes.
13673	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
13674	End of G2Drv F.D. properties file 721 does not exist.
13675	End of G2Drv F.D. properties file 722 does not exist.
13676	End of G2Drv F.D. properties file 788 does not exist.
13677	IDoAtm=1111111111
13678	Differentiating once with respect to electric field.
13679	with respect to dipole field.
13680	Differentiating once with respect to nuclear coordinates.
13681	CalDSu exits because no D1Ps are significant.
13682	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
13683	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.28D+01 1.86D+00.
13684	AX will form 30 AO Fock derivatives at one time.
13685	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.56D+00 6.90D-01.
13686	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.65D-02.
13687	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.25D-03.
13688	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.47D-04.
13689	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.90D-06.
13690	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.83D-12 2.00D-07.
13691	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-15 7.87D-09.
13692	InvSVY: IOpt=1 It= 1 EMax= 3.55D-15
13693	Solved reduced A of dimension 177 with 33 vectors.
13694	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
13695	End of Minotr F.D. properties file 721 does not exist.
13696	End of Minotr F.D. properties file 722 does not exist.
13697	End of Minotr F.D. properties file 788 does not exist.
13698
13699	**********************************************************************
13700
13701	Population analysis using the SCF density.
13702
13703	**********************************************************************
13704
13705	Alpha occ. eigenvalues -- -88.83210 -14.31897 -10.20167 -7.91462 -5.87749
13706	Alpha occ. eigenvalues -- -5.87443 -5.86963 -0.89679 -0.71716 -0.67817
13707	Alpha occ. eigenvalues -- -0.51406 -0.46295 -0.43141 -0.41150 -0.38742
13708	Alpha occ. eigenvalues -- -0.34806 -0.26209 -0.24369
13709	Alpha virt. eigenvalues -- -0.01356 0.01104 0.01259 0.03061 0.03129
13710	Alpha virt. eigenvalues -- 0.04473 0.05580 0.06002 0.08104 0.08558
13711	Alpha virt. eigenvalues -- 0.09856 0.09962 0.10661 0.11818 0.13135
13712	Alpha virt. eigenvalues -- 0.14241 0.14767 0.15002 0.16148 0.17406
13713	Alpha virt. eigenvalues -- 0.18798 0.19286 0.19685 0.20496 0.20918
13714	Alpha virt. eigenvalues -- 0.21669 0.22698 0.24164 0.25721 0.25851
13715	Alpha virt. eigenvalues -- 0.26405 0.26724 0.27586 0.28343 0.28716
13716	Alpha virt. eigenvalues -- 0.29346 0.30003 0.30730 0.31109 0.31591
13717	Alpha virt. eigenvalues -- 0.31953 0.33452 0.35114 0.35475 0.36145
13718	Alpha virt. eigenvalues -- 0.37196 0.37283 0.37504 0.38713 0.39642
13719	Alpha virt. eigenvalues -- 0.40408 0.41758 0.43682 0.45285 0.46076
13720	Alpha virt. eigenvalues -- 0.47139 0.47202 0.49552 0.50098 0.50797
13721	Alpha virt. eigenvalues -- 0.51884 0.53234 0.53788 0.56509 0.56925
13722	Alpha virt. eigenvalues -- 0.59942 0.61855 0.62949 0.65592 0.68758
13723	Alpha virt. eigenvalues -- 0.69454 0.69894 0.73460 0.77351 0.77962
13724	Alpha virt. eigenvalues -- 0.80367 0.80956 0.82240 0.83668 0.83737
13725	Alpha virt. eigenvalues -- 0.85191 0.85914 0.88690 0.90349 0.94658
13726	Alpha virt. eigenvalues -- 0.95366 0.95986 0.98554 0.98713 1.00236
13727	Alpha virt. eigenvalues -- 1.02955 1.05460 1.06057 1.06678 1.07953
13728	Alpha virt. eigenvalues -- 1.09232 1.09748 1.10682 1.13177 1.14563
13729	Alpha virt. eigenvalues -- 1.15437 1.16859 1.17013 1.18065 1.19483
13730	Alpha virt. eigenvalues -- 1.20629 1.21969 1.22560 1.25364 1.26238
13731	Alpha virt. eigenvalues -- 1.27979 1.31239 1.31339 1.32311 1.32497
13732	Alpha virt. eigenvalues -- 1.35596 1.37266 1.43567 1.43779 1.44822
13733	Alpha virt. eigenvalues -- 1.46682 1.50624 1.53181 1.56698 1.60767
13734	Alpha virt. eigenvalues -- 1.68995 1.69385 1.76841 1.78485 1.83977
13735	Alpha virt. eigenvalues -- 1.85205 1.89563 1.90949 1.93416 1.98630
13736	Alpha virt. eigenvalues -- 2.00243 2.01307 2.02822 2.07420 2.10333
13737	Alpha virt. eigenvalues -- 2.13654 2.15104 2.16401 2.19663 2.22430
13738	Alpha virt. eigenvalues -- 2.23621 2.26552 2.27897 2.29733 2.30912
13739	Alpha virt. eigenvalues -- 2.32254 2.33833 2.37169 2.38042 2.41694
13740	Alpha virt. eigenvalues -- 2.42354 2.43363 2.47673 2.48499 2.49943
13741	Alpha virt. eigenvalues -- 2.50382 2.54092 2.56027 2.57091 2.57786
13742	Alpha virt. eigenvalues -- 2.62038 2.63050 2.64283 2.68079 2.69133
13743	Alpha virt. eigenvalues -- 2.70527 2.71440 2.74819 2.80144 2.80380
13744	Alpha virt. eigenvalues -- 2.80973 2.82434 2.82562 2.85033 2.88198
13745	Alpha virt. eigenvalues -- 2.88588 2.90567 2.92178 2.92599 2.94364
13746	Alpha virt. eigenvalues -- 2.94400 2.98620 3.00932 3.01465 3.05000
13747	Alpha virt. eigenvalues -- 3.07272 3.08639 3.09688 3.13066 3.14248
13748	Alpha virt. eigenvalues -- 3.14941 3.18977 3.19860 3.22329 3.25214
13749	Alpha virt. eigenvalues -- 3.26076 3.28297 3.31353 3.31555 3.33850
13750	Alpha virt. eigenvalues -- 3.36036 3.38818 3.39544 3.39866 3.45802
13751	Alpha virt. eigenvalues -- 3.46813 3.51432 3.52351 3.53008 3.54132
13752	Alpha virt. eigenvalues -- 3.58346 3.63406 3.69815 3.73596 3.77805
13753	Alpha virt. eigenvalues -- 3.78884 3.79546 3.85483 3.87129 3.89555
13754	Alpha virt. eigenvalues -- 3.96026 3.96191 3.99821 4.03553 4.07562
13755	Alpha virt. eigenvalues -- 4.12013 4.14625 4.16699 4.29208 4.29335
13756	Alpha virt. eigenvalues -- 4.31358 4.37385 4.39444 4.46079 4.53041
13757	Alpha virt. eigenvalues -- 4.70461 5.03445 5.07441 5.17052 5.34800
13758	Alpha virt. eigenvalues -- 5.38894 5.41050 5.49068 5.57733 5.70620
13759	Alpha virt. eigenvalues -- 5.73006 5.80123 5.80535 5.80971 5.82298
13760	Alpha virt. eigenvalues -- 5.82524 5.85141 5.88907 5.91094 5.93582
13761	Alpha virt. eigenvalues -- 5.93874 5.97025 6.00309 6.05812 6.11570
13762	Alpha virt. eigenvalues -- 6.15441 6.16068 6.19542 6.22281 6.23263
13763	Alpha virt. eigenvalues -- 6.24811 6.30951 6.34636 6.34915 6.37007
13764	Alpha virt. eigenvalues -- 6.44780 6.48439 6.49829 6.53081 6.54467
13765	Alpha virt. eigenvalues -- 6.58500 6.59733 6.60425 6.66377 6.72062
13766	Alpha virt. eigenvalues -- 6.72337 6.77730 6.83546 6.85685 6.86095
13767	Alpha virt. eigenvalues -- 6.92108 6.94033 6.97726 7.06763 7.06795
13768	Alpha virt. eigenvalues -- 7.11808 7.14576 7.17257 7.21780 7.24118
13769	Alpha virt. eigenvalues -- 7.24879 7.32300 7.36912 7.37053 7.44633
13770	Alpha virt. eigenvalues -- 7.45512 7.47407 7.47900 7.50851 7.56294
13771	Alpha virt. eigenvalues -- 7.57816 7.59768 7.60260 7.64958 7.73905
13772	Alpha virt. eigenvalues -- 7.75128 7.77221 7.77410 7.78765 7.85510
13773	Alpha virt. eigenvalues -- 7.92042 7.92043 7.94368 7.96801 8.00815
13774	Alpha virt. eigenvalues -- 8.00969 8.02304 8.03330 8.05019 8.06332
13775	Alpha virt. eigenvalues -- 8.07291 8.09443 8.13298 8.16871 8.19936
13776	Alpha virt. eigenvalues -- 8.20209 8.23163 8.23994 8.27973 8.29897
13777	Alpha virt. eigenvalues -- 8.32423 8.34084 8.38286 8.41299 8.42886
13778	Alpha virt. eigenvalues -- 8.45503 8.46160 8.51161 8.52279 8.54748
13779	Alpha virt. eigenvalues -- 8.55761 8.59523 8.61178 8.66978 8.69683
13780	Alpha virt. eigenvalues -- 8.70603 8.76514 8.82870 8.84057 8.85926
13781	Alpha virt. eigenvalues -- 8.86783 8.88172 8.89636 8.90093 8.93406
13782	Alpha virt. eigenvalues -- 8.95831 8.96943 9.01296 9.08777 9.09920
13783	Alpha virt. eigenvalues -- 9.14708 9.15399 9.37174 9.40250 9.43874
13784	Alpha virt. eigenvalues -- 9.53299 9.66226 9.70434 9.71730 9.76916
13785	Alpha virt. eigenvalues -- 9.78659 9.88955 9.89759 9.94073 9.95906
13786	Alpha virt. eigenvalues -- 10.02995 10.07486 10.25006 10.39592 10.40578
13787	Alpha virt. eigenvalues -- 10.47702 10.56431 10.64517 10.70907 10.91992
13788	Alpha virt. eigenvalues -- 11.27301 11.40851 11.67912 11.77215 11.78174
13789	Alpha virt. eigenvalues -- 11.91091 12.02325 12.15315 13.30982 14.63963
13790	Alpha virt. eigenvalues -- 15.15527 24.72495 28.74029 29.01865 29.10866
13791	Alpha virt. eigenvalues -- 29.17013 38.27927 84.14559 148.08586 197.59631
13792	Alpha virt. eigenvalues -- 451.16172
13793	Condensed to atoms (all electrons):
13794	1 2 3 4 5 6
13795	1 S 15.603788 0.316374 0.353889 -0.004951 -0.000609 -0.000609
13796	2 H 0.316374 0.493639 -0.008797 0.058638 -0.005550 -0.005550
13797	3 H 0.353889 -0.008797 0.593888 0.006046 -0.000157 -0.000157
13798	4 N -0.004951 0.058638 0.006046 6.650403 0.303447 0.303447
13799	5 H -0.000609 -0.005550 -0.000157 0.303447 0.572817 0.004708
13800	6 H -0.000609 -0.005550 -0.000157 0.303447 0.004708 0.572817
13801	7 C 0.003437 -0.012774 -0.001044 0.269316 -0.041012 -0.041012
13802	8 H 0.000282 0.002018 0.000024 -0.054536 0.002822 0.002822
13803	9 H 0.001053 -0.000275 0.000072 -0.054363 -0.014087 -0.001403
13804	10 H 0.001053 -0.000275 0.000072 -0.054363 -0.001403 -0.014087
13805	7 8 9 10
13806	1 S 0.003437 0.000282 0.001053 0.001053
13807	2 H -0.012774 0.002018 -0.000275 -0.000275
13808	3 H -0.001044 0.000024 0.000072 0.000072
13809	4 N 0.269316 -0.054536 -0.054363 -0.054363
13810	5 H -0.041012 0.002822 -0.014087 -0.001403
13811	6 H -0.041012 0.002822 -0.001403 -0.014087
13812	7 C 4.612002 0.396157 0.416168 0.416168
13813	8 H 0.396157 0.646002 -0.017160 -0.017160
13814	9 H 0.416168 -0.017160 0.633891 -0.013245
13815	10 H 0.416168 -0.017160 -0.013245 0.633891
13816	Mulliken charges:
13817	1
13818	1 S -0.273706
13819	2 H 0.162552
13820	3 H 0.056166
13821	4 N -0.423084
13822	5 H 0.179025
13823	6 H 0.179025
13824	7 C -0.017405
13825	8 H 0.038730
13826	9 H 0.049349
13827	10 H 0.049349
13828	Sum of Mulliken charges = -0.00000
13829	Mulliken charges with hydrogens summed into heavy atoms:
13830	1
13831	1 S -0.054988
13832	4 N -0.065035
13833	7 C 0.120023
13834	APT charges:
13835	1
13836	1 S -0.270360
13837	2 H 0.275590
13838	3 H 0.036184
13839	4 N -0.506140
13840	5 H 0.124318
13841	6 H 0.124318
13842	7 C 0.297360
13843	8 H -0.065678
13844	9 H -0.007796
13845	10 H -0.007796
13846	Sum of APT charges = 0.00000
13847	APT charges with hydrogens summed into heavy atoms:
13848	1
13849	1 S 0.041413
13850	4 N -0.257503
13851	7 C 0.216090
13852	Electronic spatial extent (au): <R**2>= 547.4833
13853	Charge= -0.0000 electrons
13854	Dipole moment (field-independent basis, Debye):
13855	X= 2.5500 Y= -1.6429 Z= -0.0000 Tot= 3.0334
13856	Quadrupole moment (field-independent basis, Debye-Ang):
13857	XX= -27.4491 YY= -26.1147 ZZ= -29.5505
13858	XY= 0.2453 XZ= -0.0000 YZ= 0.0000
13859	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
13860	XX= 0.2557 YY= 1.5900 ZZ= -1.8457
13861	XY= 0.2453 XZ= -0.0000 YZ= 0.0000
13862	Octapole moment (field-independent basis, Debye-Ang**2):
13863	XXX= 15.2458 YYY= 5.8456 ZZZ= -0.0000 XYY= 2.8694
13864	XXY= -5.7185 XXZ= -0.0000 XZZ= 6.7681 YZZ= -5.4442
13865	YYZ= -0.0000 XYZ= 0.0000
13866	Hexadecapole moment (field-independent basis, Debye-Ang**3):
13867	XXXX= -243.4741 YYYY= -421.3842 ZZZZ= -51.1998 XXXY= 115.9654
13868	XXXZ= -0.0000 YYYX= 113.5131 YYYZ= 0.0000 ZZZX= 0.0000
13869	ZZZY= -0.0000 XXYY= -118.6591 XXZZ= -47.9680 YYZZ= -88.5665
13870	XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.3943
13871	N-N= 1.020423395408D+02 E-N=-1.377086830512D+03 KE= 4.941815087670D+02
13872	Exact polarizability: 54.008 -5.377 59.007 0.000 0.000 48.343
13873	Approx polarizability: 73.886 -2.933 76.543 0.000 0.000 67.554
13874	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
13875	-------------------------------------------------------------------
13876	Center Atomic Forces (Hartrees/Bohr)
13877	Number Number X Y Z
13878	-------------------------------------------------------------------
13879	1 16 0.000014383 -0.000006138 0.000000000
13880	2 1 -0.000010690 -0.000003143 -0.000000000
13881	3 1 -0.000001818 0.000000820 -0.000000000
13882	4 7 -0.001643846 -0.001018871 0.000000000
13883	5 1 0.001007870 0.000397774 -0.000783491
13884	6 1 0.001007870 0.000397774 0.000783491
13885	7 6 -0.000277664 0.000350263 -0.000000000
13886	8 1 0.000025982 0.000068800 0.000000000
13887	9 1 -0.000061044 -0.000093640 -0.000023451
13888	10 1 -0.000061044 -0.000093640 0.000023451
13889	-------------------------------------------------------------------
13890	Cartesian Forces: Max 0.001643846 RMS 0.000501589
13891	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
13892	Re-enter D2Numr: normal mode 17 step-down number 1
13893	Basis read from rwf: (5D, 7F)
13894	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
13895	18 alpha electrons 18 beta electrons
13896	nuclear repulsion energy 102.0100106247 Hartrees.
13897	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
13898	Integral buffers will be 131072 words long.
13899	Raffenetti 2 integral format.
13900	Two-electron integral symmetry is turned off.
13901	Nuclear repulsion after empirical dispersion term = 102.0058509728 Hartrees.
13902	One-electron integrals computed using PRISM.
13903	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
13904	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434
13905	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
13906	B after Tr= 0.000217 -0.000136 0.000000
13907	Rot= 1.000000 0.000000 0.000000 0.000012 Ang= 0.00 deg.
13908	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
13909	Requested convergence on MAX density matrix=1.00D-06.
13910	Requested convergence on energy=1.00D-06.
13911	No special actions if energy rises.
13912	SCF Done: E(RB3LYP) = -495.361818571 A.U. after 7 cycles
13913	NFock= 7 Conv=0.62D-08 -V/T= 2.0024
13914	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
13915	Range of M.O.s used for correlation: 1 434
13916	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
13917	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
13918
13919	**** Warning!!: The largest alpha MO coefficient is 0.44525535D+02
13920
13921	Symmetrizing basis deriv contribution to polar:
13922	IMax=3 JMax=2 DiffMx= 0.00D+00
13923	G2DrvN: will do 11 centers at a time, making 1 passes.
13924	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
13925	End of G2Drv F.D. properties file 721 does not exist.
13926	End of G2Drv F.D. properties file 722 does not exist.
13927	End of G2Drv F.D. properties file 788 does not exist.
13928	IDoAtm=1111111111
13929	Differentiating once with respect to electric field.
13930	with respect to dipole field.
13931	Differentiating once with respect to nuclear coordinates.
13932	CalDSu exits because no D1Ps are significant.
13933	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
13934	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.30D+01 1.86D+00.
13935	AX will form 30 AO Fock derivatives at one time.
13936	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.67D+00 6.93D-01.
13937	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.26D-01 6.73D-02.
13938	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.28D-04 4.26D-03.
13939	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.22D-06 1.47D-04.
13940	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.81D-09 6.85D-06.
13941	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 2.04D-12 2.03D-07.
13942	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.89D-15 7.92D-09.
13943	InvSVY: IOpt=1 It= 1 EMax= 4.44D-15
13944	Solved reduced A of dimension 177 with 33 vectors.
13945	Isotropic polarizability for W= 0.000000 53.97 Bohr**3.
13946	End of Minotr F.D. properties file 721 does not exist.
13947	End of Minotr F.D. properties file 722 does not exist.
13948	End of Minotr F.D. properties file 788 does not exist.
13949
13950	**********************************************************************
13951
13952	Population analysis using the SCF density.
13953
13954	**********************************************************************
13955
13956	Alpha occ. eigenvalues -- -88.83211 -14.31963 -10.20202 -7.91444 -5.87732
13957	Alpha occ. eigenvalues -- -5.87428 -5.86946 -0.89739 -0.71573 -0.67892
13958	Alpha occ. eigenvalues -- -0.51330 -0.46399 -0.43163 -0.41082 -0.38743
13959	Alpha occ. eigenvalues -- -0.34761 -0.26248 -0.24320
13960	Alpha virt. eigenvalues -- -0.01369 0.01113 0.01238 0.03063 0.03123
13961	Alpha virt. eigenvalues -- 0.04477 0.05568 0.05997 0.08112 0.08560
13962	Alpha virt. eigenvalues -- 0.09767 0.09956 0.10662 0.11813 0.13131
13963	Alpha virt. eigenvalues -- 0.14256 0.14751 0.14975 0.16161 0.17406
13964	Alpha virt. eigenvalues -- 0.18787 0.19290 0.19661 0.20489 0.20917
13965	Alpha virt. eigenvalues -- 0.21623 0.22708 0.24152 0.25738 0.25809
13966	Alpha virt. eigenvalues -- 0.26395 0.26705 0.27595 0.28337 0.28736
13967	Alpha virt. eigenvalues -- 0.29347 0.30012 0.30741 0.31122 0.31615
13968	Alpha virt. eigenvalues -- 0.31953 0.33490 0.35103 0.35479 0.36140
13969	Alpha virt. eigenvalues -- 0.37194 0.37243 0.37489 0.38735 0.39674
13970	Alpha virt. eigenvalues -- 0.40404 0.41736 0.43680 0.45297 0.46057
13971	Alpha virt. eigenvalues -- 0.47159 0.47187 0.49475 0.50105 0.50734
13972	Alpha virt. eigenvalues -- 0.51845 0.53199 0.53817 0.56490 0.56902
13973	Alpha virt. eigenvalues -- 0.59925 0.61709 0.62913 0.65539 0.68797
13974	Alpha virt. eigenvalues -- 0.69420 0.69845 0.73496 0.77375 0.78000
13975	Alpha virt. eigenvalues -- 0.80367 0.80970 0.82209 0.83624 0.83771
13976	Alpha virt. eigenvalues -- 0.85156 0.85962 0.88674 0.90379 0.94580
13977	Alpha virt. eigenvalues -- 0.95392 0.96024 0.98586 0.98865 1.00115
13978	Alpha virt. eigenvalues -- 1.02842 1.05379 1.06007 1.06602 1.07997
13979	Alpha virt. eigenvalues -- 1.09244 1.09775 1.10723 1.13066 1.14540
13980	Alpha virt. eigenvalues -- 1.15403 1.16704 1.17027 1.17992 1.19526
13981	Alpha virt. eigenvalues -- 1.20672 1.21901 1.22570 1.25346 1.26184
13982	Alpha virt. eigenvalues -- 1.27888 1.31217 1.31416 1.32154 1.32350
13983	Alpha virt. eigenvalues -- 1.35610 1.37295 1.43598 1.43764 1.44840
13984	Alpha virt. eigenvalues -- 1.46671 1.50593 1.53257 1.56573 1.60784
13985	Alpha virt. eigenvalues -- 1.69269 1.69467 1.77103 1.78429 1.84188
13986	Alpha virt. eigenvalues -- 1.85156 1.89605 1.90789 1.93469 1.98600
13987	Alpha virt. eigenvalues -- 2.00089 2.01274 2.02814 2.07492 2.10333
13988	Alpha virt. eigenvalues -- 2.13734 2.14872 2.16352 2.19624 2.22411
13989	Alpha virt. eigenvalues -- 2.23518 2.26306 2.27706 2.29673 2.30446
13990	Alpha virt. eigenvalues -- 2.32209 2.33658 2.37193 2.38003 2.41557
13991	Alpha virt. eigenvalues -- 2.42242 2.43372 2.47593 2.48430 2.49820
13992	Alpha virt. eigenvalues -- 2.50245 2.54034 2.55955 2.56903 2.57561
13993	Alpha virt. eigenvalues -- 2.62025 2.62985 2.64268 2.67962 2.69098
13994	Alpha virt. eigenvalues -- 2.70504 2.71443 2.74590 2.80169 2.80429
13995	Alpha virt. eigenvalues -- 2.80889 2.82418 2.82463 2.84935 2.88467
13996	Alpha virt. eigenvalues -- 2.88536 2.90546 2.92119 2.92580 2.94432
13997	Alpha virt. eigenvalues -- 2.94472 2.98424 3.00798 3.01507 3.05066
13998	Alpha virt. eigenvalues -- 3.07427 3.08531 3.09579 3.13209 3.14245
13999	Alpha virt. eigenvalues -- 3.14879 3.19208 3.19684 3.22292 3.25442
14000	Alpha virt. eigenvalues -- 3.25898 3.28285 3.31326 3.31503 3.33849
14001	Alpha virt. eigenvalues -- 3.35888 3.38817 3.39376 3.39950 3.45734
14002	Alpha virt. eigenvalues -- 3.46710 3.51350 3.52292 3.52936 3.54029
14003	Alpha virt. eigenvalues -- 3.58375 3.63454 3.70047 3.73414 3.77823
14004	Alpha virt. eigenvalues -- 3.78879 3.79419 3.85399 3.87096 3.89369
14005	Alpha virt. eigenvalues -- 3.96264 3.96357 3.99502 4.03736 4.07258
14006	Alpha virt. eigenvalues -- 4.11062 4.14748 4.16545 4.28942 4.28983
14007	Alpha virt. eigenvalues -- 4.30965 4.37297 4.39420 4.45766 4.52536
14008	Alpha virt. eigenvalues -- 4.70198 5.03467 5.07534 5.16490 5.34652
14009	Alpha virt. eigenvalues -- 5.39228 5.40942 5.48836 5.57313 5.70960
14010	Alpha virt. eigenvalues -- 5.73004 5.80185 5.80621 5.81003 5.82249
14011	Alpha virt. eigenvalues -- 5.82478 5.85034 5.88864 5.91070 5.93625
14012	Alpha virt. eigenvalues -- 5.93679 5.96927 6.00445 6.06819 6.11158
14013	Alpha virt. eigenvalues -- 6.15045 6.16375 6.19303 6.22128 6.22640
14014	Alpha virt. eigenvalues -- 6.24903 6.30936 6.34697 6.34808 6.36533
14015	Alpha virt. eigenvalues -- 6.44348 6.48081 6.48830 6.52454 6.54471
14016	Alpha virt. eigenvalues -- 6.57727 6.59083 6.60950 6.64945 6.71480
14017	Alpha virt. eigenvalues -- 6.72162 6.77409 6.83333 6.85472 6.86063
14018	Alpha virt. eigenvalues -- 6.91882 6.93402 6.97057 7.06208 7.06396
14019	Alpha virt. eigenvalues -- 7.11592 7.14360 7.17087 7.22866 7.24274
14020	Alpha virt. eigenvalues -- 7.24483 7.32064 7.36846 7.37164 7.44726
14021	Alpha virt. eigenvalues -- 7.45758 7.47671 7.47939 7.50751 7.56211
14022	Alpha virt. eigenvalues -- 7.57899 7.59812 7.60271 7.64930 7.73959
14023	Alpha virt. eigenvalues -- 7.75099 7.76969 7.77326 7.78802 7.85368
14024	Alpha virt. eigenvalues -- 7.91611 7.92182 7.94235 7.96745 8.00579
14025	Alpha virt. eigenvalues -- 8.00902 8.01923 8.03300 8.04468 8.06622
14026	Alpha virt. eigenvalues -- 8.06976 8.09501 8.13923 8.16555 8.19436
14027	Alpha virt. eigenvalues -- 8.20363 8.23173 8.23712 8.27764 8.30430
14028	Alpha virt. eigenvalues -- 8.32188 8.34232 8.38185 8.41488 8.42908
14029	Alpha virt. eigenvalues -- 8.45357 8.46092 8.50801 8.52130 8.54795
14030	Alpha virt. eigenvalues -- 8.55827 8.59414 8.61351 8.67227 8.69994
14031	Alpha virt. eigenvalues -- 8.70668 8.76710 8.82710 8.83865 8.85441
14032	Alpha virt. eigenvalues -- 8.86429 8.88453 8.89763 8.89765 8.93276
14033	Alpha virt. eigenvalues -- 8.95603 8.97013 9.00274 9.08559 9.09298
14034	Alpha virt. eigenvalues -- 9.14699 9.15939 9.36685 9.40548 9.43611
14035	Alpha virt. eigenvalues -- 9.53546 9.66033 9.70637 9.71754 9.77133
14036	Alpha virt. eigenvalues -- 9.78684 9.89026 9.89828 9.93575 9.95770
14037	Alpha virt. eigenvalues -- 10.03268 10.07501 10.24907 10.36668 10.39826
14038	Alpha virt. eigenvalues -- 10.47854 10.56321 10.65582 10.68206 10.92244
14039	Alpha virt. eigenvalues -- 11.27389 11.39751 11.67654 11.77274 11.77557
14040	Alpha virt. eigenvalues -- 11.91220 12.02340 12.15287 13.31099 14.64363
14041	Alpha virt. eigenvalues -- 15.14945 24.71930 28.73996 29.02055 29.10541
14042	Alpha virt. eigenvalues -- 29.16527 38.27958 84.14032 148.08814 197.59693
14043	Alpha virt. eigenvalues -- 451.15225
14044	Condensed to atoms (all electrons):
14045	1 2 3 4 5 6
14046	1 S 15.607642 0.315970 0.353484 -0.006087 -0.000554 -0.000554
14047	2 H 0.315970 0.491290 -0.007998 0.060139 -0.005817 -0.005817
14048	3 H 0.353484 -0.007998 0.593764 0.005978 -0.000173 -0.000173
14049	4 N -0.006087 0.060139 0.005978 6.651730 0.299377 0.299377
14050	5 H -0.000554 -0.005817 -0.000173 0.299377 0.576721 0.006437
14051	6 H -0.000554 -0.005817 -0.000173 0.299377 0.006437 0.576721
14052	7 C 0.003790 -0.012837 -0.001005 0.272132 -0.041478 -0.041478
14053	8 H 0.000261 0.002052 0.000023 -0.054472 0.002658 0.002658
14054	9 H 0.001053 -0.000159 0.000073 -0.054228 -0.013962 -0.001287
14055	10 H 0.001053 -0.000159 0.000073 -0.054228 -0.001287 -0.013962
14056	7 8 9 10
14057	1 S 0.003790 0.000261 0.001053 0.001053
14058	2 H -0.012837 0.002052 -0.000159 -0.000159
14059	3 H -0.001005 0.000023 0.000073 0.000073
14060	4 N 0.272132 -0.054472 -0.054228 -0.054228
14061	5 H -0.041478 0.002658 -0.013962 -0.001287
14062	6 H -0.041478 0.002658 -0.001287 -0.013962
14063	7 C 4.610824 0.395967 0.416020 0.416020
14064	8 H 0.395967 0.646687 -0.017123 -0.017123
14065	9 H 0.416020 -0.017123 0.633229 -0.013553
14066	10 H 0.416020 -0.017123 -0.013553 0.633229
14067	Mulliken charges:
14068	1
14069	1 S -0.276059
14070	2 H 0.163337
14071	3 H 0.055954
14072	4 N -0.419720
14073	5 H 0.178078
14074	6 H 0.178078
14075	7 C -0.017953
14076	8 H 0.038410
14077	9 H 0.049937
14078	10 H 0.049937
14079	Sum of Mulliken charges = -0.00000
14080	Mulliken charges with hydrogens summed into heavy atoms:
14081	1
14082	1 S -0.056768
14083	4 N -0.063565
14084	7 C 0.120332
14085	APT charges:
14086	1
14087	1 S -0.274898
14088	2 H 0.282870
14089	3 H 0.035652
14090	4 N -0.506922
14091	5 H 0.123076
14092	6 H 0.123076
14093	7 C 0.296954
14094	8 H -0.065267
14095	9 H -0.007271
14096	10 H -0.007271
14097	Sum of APT charges = 0.00000
14098	APT charges with hydrogens summed into heavy atoms:
14099	1
14100	1 S 0.043624
14101	4 N -0.260770
14102	7 C 0.217146
14103	Electronic spatial extent (au): <R**2>= 547.5666
14104	Charge= -0.0000 electrons
14105	Dipole moment (field-independent basis, Debye):
14106	X= 2.5823 Y= -1.6695 Z= 0.0000 Tot= 3.0750
14107	Quadrupole moment (field-independent basis, Debye-Ang):
14108	XX= -27.3938 YY= -26.1289 ZZ= -29.5899
14109	XY= 0.2560 XZ= -0.0000 YZ= 0.0000
14110	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
14111	XX= 0.3104 YY= 1.5753 ZZ= -1.8857
14112	XY= 0.2560 XZ= -0.0000 YZ= 0.0000
14113	Octapole moment (field-independent basis, Debye-Ang**2):
14114	XXX= 15.5011 YYY= 5.6508 ZZZ= 0.0000 XYY= 2.9047
14115	XXY= -5.7955 XXZ= -0.0000 XZZ= 6.7373 YZZ= -5.4564
14116	YYZ= -0.0000 XYZ= 0.0000
14117	Hexadecapole moment (field-independent basis, Debye-Ang**3):
14118	XXXX= -243.0364 YYYY= -421.4053 ZZZZ= -51.2484 XXXY= 115.9024
14119	XXXZ= -0.0000 YYYX= 113.5945 YYYZ= 0.0000 ZZZX= -0.0000
14120	ZZZY= 0.0000 XXYY= -118.7175 XXZZ= -48.0613 YYZZ= -88.5974
14121	XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4567
14122	N-N= 1.020058509728D+02 E-N=-1.377005089626D+03 KE= 4.941702796306D+02
14123	Exact polarizability: 54.297 -5.595 59.242 -0.000 0.000 48.372
14124	Approx polarizability: 74.400 -3.222 76.822 -0.000 -0.000 67.577
14125	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
14126	-------------------------------------------------------------------
14127	Center Atomic Forces (Hartrees/Bohr)
14128	Number Number X Y Z
14129	-------------------------------------------------------------------
14130	1 16 0.003573820 -0.002170074 0.000000000
14131	2 1 -0.003447486 0.002199081 0.000000000
14132	3 1 -0.000028680 -0.000113830 -0.000000000
14133	4 7 -0.000003704 0.000037102 0.000000000
14134	5 1 -0.000027026 0.000031617 -0.000000765
14135	6 1 -0.000027026 0.000031617 0.000000765
14136	7 6 -0.000082367 -0.000049008 0.000000000
14137	8 1 0.000076808 -0.000017983 -0.000000000
14138	9 1 -0.000017170 0.000025739 0.000024742
14139	10 1 -0.000017170 0.000025739 -0.000024742
14140	-------------------------------------------------------------------
14141	Cartesian Forces: Max 0.003573820 RMS 0.001068328
14142	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
14143	Re-enter D2Numr: normal mode 18 step-up number 1
14144	Basis read from rwf: (5D, 7F)
14145	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
14146	18 alpha electrons 18 beta electrons
14147	nuclear repulsion energy 102.0856135568 Hartrees.
14148	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
14149	Integral buffers will be 131072 words long.
14150	Raffenetti 2 integral format.
14151	Two-electron integral symmetry is turned off.
14152	Nuclear repulsion after empirical dispersion term = 102.0814608368 Hartrees.
14153	One-electron integrals computed using PRISM.
14154	NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436
14155	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434
14156	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
14157	B after Tr= -0.000217 0.000136 -0.000000
14158	Rot= 1.000000 -0.000000 -0.000000 -0.000012 Ang= -0.00 deg.
14159	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
14160	Requested convergence on MAX density matrix=1.00D-06.
14161	Requested convergence on energy=1.00D-06.
14162	No special actions if energy rises.
14163	SCF Done: E(RB3LYP) = -495.361816925 A.U. after 7 cycles
14164	NFock= 7 Conv=0.62D-08 -V/T= 2.0024
14165	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
14166	Range of M.O.s used for correlation: 1 434
14167	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
14168	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
14169
14170	**** Warning!!: The largest alpha MO coefficient is 0.44348333D+02
14171
14172	Symmetrizing basis deriv contribution to polar:
14173	IMax=3 JMax=2 DiffMx= 0.00D+00
14174	G2DrvN: will do 11 centers at a time, making 1 passes.
14175	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
14176	End of G2Drv F.D. properties file 721 does not exist.
14177	End of G2Drv F.D. properties file 722 does not exist.
14178	End of G2Drv F.D. properties file 788 does not exist.
14179	IDoAtm=1111111111
14180	Differentiating once with respect to electric field.
14181	with respect to dipole field.
14182	Differentiating once with respect to nuclear coordinates.
14183	CalDSu exits because no D1Ps are significant.
14184	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
14185	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.25D+01 2.42D+00.
14186	AX will form 30 AO Fock derivatives at one time.
14187	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.44D+00 6.83D-01.
14188	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.20D-01 6.53D-02.
14189	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 3.92D-04 4.23D-03.
14190	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.11D-06 1.46D-04.
14191	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.57D-09 6.79D-06.
14192	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.64D-12 1.97D-07.
14193	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.45D-15 7.68D-09.
14194	InvSVY: IOpt=1 It= 1 EMax= 7.99D-15
14195	Solved reduced A of dimension 177 with 33 vectors.
14196	Isotropic polarizability for W= 0.000000 53.60 Bohr**3.
14197	End of Minotr F.D. properties file 721 does not exist.
14198	End of Minotr F.D. properties file 722 does not exist.
14199	End of Minotr F.D. properties file 788 does not exist.
14200
14201	**********************************************************************
14202
14203	Population analysis using the SCF density.
14204
14205	**********************************************************************
14206
14207	Alpha occ. eigenvalues -- -88.83202 -14.31838 -10.20152 -7.91473 -5.87760
14208	Alpha occ. eigenvalues -- -5.87452 -5.86973 -0.89637 -0.71858 -0.67822
14209	Alpha occ. eigenvalues -- -0.51241 -0.46321 -0.43198 -0.41231 -0.38683
14210	Alpha occ. eigenvalues -- -0.34847 -0.26187 -0.24412
14211	Alpha virt. eigenvalues -- -0.01342 0.01093 0.01264 0.03070 0.03136
14212	Alpha virt. eigenvalues -- 0.04475 0.05580 0.06014 0.08136 0.08568
14213	Alpha virt. eigenvalues -- 0.09933 0.09977 0.10676 0.11816 0.13129
14214	Alpha virt. eigenvalues -- 0.14252 0.14767 0.14986 0.16178 0.17405
14215	Alpha virt. eigenvalues -- 0.18801 0.19295 0.19666 0.20499 0.20923
14216	Alpha virt. eigenvalues -- 0.21698 0.22704 0.24165 0.25718 0.25831
14217	Alpha virt. eigenvalues -- 0.26410 0.26744 0.27590 0.28363 0.28713
14218	Alpha virt. eigenvalues -- 0.29373 0.29999 0.30735 0.31085 0.31599
14219	Alpha virt. eigenvalues -- 0.31962 0.33522 0.35079 0.35485 0.36130
14220	Alpha virt. eigenvalues -- 0.37196 0.37283 0.37502 0.38731 0.39659
14221	Alpha virt. eigenvalues -- 0.40388 0.41788 0.43686 0.45307 0.46106
14222	Alpha virt. eigenvalues -- 0.47136 0.47242 0.49531 0.50142 0.50846
14223	Alpha virt. eigenvalues -- 0.51911 0.53254 0.53846 0.56508 0.56919
14224	Alpha virt. eigenvalues -- 0.59964 0.61766 0.62961 0.65538 0.68824
14225	Alpha virt. eigenvalues -- 0.69461 0.69903 0.73511 0.77448 0.78061
14226	Alpha virt. eigenvalues -- 0.80357 0.80967 0.82221 0.83646 0.83693
14227	Alpha virt. eigenvalues -- 0.85183 0.85957 0.88718 0.90403 0.94617
14228	Alpha virt. eigenvalues -- 0.95441 0.95977 0.98555 0.98868 1.00180
14229	Alpha virt. eigenvalues -- 1.02887 1.05512 1.06036 1.06653 1.07924
14230	Alpha virt. eigenvalues -- 1.09200 1.09671 1.10634 1.13174 1.14564
14231	Alpha virt. eigenvalues -- 1.15479 1.16789 1.17060 1.18113 1.19535
14232	Alpha virt. eigenvalues -- 1.20613 1.22057 1.22563 1.25435 1.26221
14233	Alpha virt. eigenvalues -- 1.27924 1.31171 1.31450 1.32180 1.32386
14234	Alpha virt. eigenvalues -- 1.35571 1.37278 1.43661 1.43784 1.44846
14235	Alpha virt. eigenvalues -- 1.46740 1.50580 1.53132 1.56632 1.60819
14236	Alpha virt. eigenvalues -- 1.69314 1.69439 1.77164 1.78497 1.84230
14237	Alpha virt. eigenvalues -- 1.85220 1.89611 1.91031 1.93386 1.98817
14238	Alpha virt. eigenvalues -- 2.00212 2.01458 2.02912 2.07424 2.10330
14239	Alpha virt. eigenvalues -- 2.13857 2.15072 2.16494 2.19678 2.22490
14240	Alpha virt. eigenvalues -- 2.23663 2.26511 2.27896 2.29692 2.30522
14241	Alpha virt. eigenvalues -- 2.32279 2.33760 2.37292 2.38091 2.41909
14242	Alpha virt. eigenvalues -- 2.42365 2.43420 2.47630 2.48433 2.49824
14243	Alpha virt. eigenvalues -- 2.50354 2.53993 2.56089 2.57017 2.57744
14244	Alpha virt. eigenvalues -- 2.62067 2.63095 2.64490 2.68108 2.69243
14245	Alpha virt. eigenvalues -- 2.70591 2.71489 2.74680 2.80145 2.80391
14246	Alpha virt. eigenvalues -- 2.80979 2.82490 2.82495 2.85164 2.88237
14247	Alpha virt. eigenvalues -- 2.88548 2.90595 2.92132 2.92585 2.94404
14248	Alpha virt. eigenvalues -- 2.94405 2.98461 3.00945 3.01518 3.05093
14249	Alpha virt. eigenvalues -- 3.07029 3.08655 3.09699 3.13263 3.14328
14250	Alpha virt. eigenvalues -- 3.14986 3.19307 3.20079 3.22333 3.25491
14251	Alpha virt. eigenvalues -- 3.26090 3.28253 3.31381 3.31657 3.33903
14252	Alpha virt. eigenvalues -- 3.35966 3.38992 3.39565 3.39968 3.45919
14253	Alpha virt. eigenvalues -- 3.46893 3.51386 3.52340 3.52932 3.54174
14254	Alpha virt. eigenvalues -- 3.58202 3.63290 3.69831 3.73745 3.77760
14255	Alpha virt. eigenvalues -- 3.78966 3.79451 3.85587 3.87088 3.89738
14256	Alpha virt. eigenvalues -- 3.96132 3.96564 4.00350 4.03538 4.07741
14257	Alpha virt. eigenvalues -- 4.12551 4.15007 4.17158 4.29036 4.29356
14258	Alpha virt. eigenvalues -- 4.31840 4.37554 4.39355 4.46151 4.53723
14259	Alpha virt. eigenvalues -- 4.70500 5.03418 5.07601 5.16575 5.34693
14260	Alpha virt. eigenvalues -- 5.39286 5.40999 5.48875 5.57378 5.71048
14261	Alpha virt. eigenvalues -- 5.73169 5.80258 5.80664 5.81018 5.82334
14262	Alpha virt. eigenvalues -- 5.82615 5.85278 5.89029 5.91224 5.93647
14263	Alpha virt. eigenvalues -- 5.93743 5.96945 6.00506 6.06845 6.11339
14264	Alpha virt. eigenvalues -- 6.15969 6.16377 6.19388 6.22313 6.23901
14265	Alpha virt. eigenvalues -- 6.24967 6.30955 6.34765 6.34832 6.36604
14266	Alpha virt. eigenvalues -- 6.44467 6.48722 6.50778 6.53582 6.54718
14267	Alpha virt. eigenvalues -- 6.59218 6.60233 6.61098 6.67530 6.72101
14268	Alpha virt. eigenvalues -- 6.72223 6.77454 6.83524 6.85614 6.86121
14269	Alpha virt. eigenvalues -- 6.92038 6.94754 6.98246 7.06361 7.07289
14270	Alpha virt. eigenvalues -- 7.11793 7.14536 7.17161 7.22718 7.24297
14271	Alpha virt. eigenvalues -- 7.24508 7.32562 7.36809 7.37182 7.44821
14272	Alpha virt. eigenvalues -- 7.45700 7.47759 7.47937 7.50718 7.56490
14273	Alpha virt. eigenvalues -- 7.57919 7.59945 7.60351 7.64961 7.74035
14274	Alpha virt. eigenvalues -- 7.75025 7.76903 7.77360 7.78835 7.85352
14275	Alpha virt. eigenvalues -- 7.91778 7.92273 7.94519 7.96742 8.00942
14276	Alpha virt. eigenvalues -- 8.01347 8.02045 8.03377 8.05669 8.06777
14277	Alpha virt. eigenvalues -- 8.07607 8.09661 8.13938 8.16810 8.20375
14278	Alpha virt. eigenvalues -- 8.20454 8.23330 8.24281 8.27795 8.30408
14279	Alpha virt. eigenvalues -- 8.32223 8.34261 8.38263 8.41310 8.42944
14280	Alpha virt. eigenvalues -- 8.45369 8.46164 8.50899 8.52119 8.54748
14281	Alpha virt. eigenvalues -- 8.55972 8.59246 8.61199 8.67056 8.69971
14282	Alpha virt. eigenvalues -- 8.70544 8.76739 8.82988 8.84219 8.86724
14283	Alpha virt. eigenvalues -- 8.87095 8.87661 8.89432 8.89800 8.93059
14284	Alpha virt. eigenvalues -- 8.95986 8.96810 9.02041 9.08607 9.09594
14285	Alpha virt. eigenvalues -- 9.14745 9.15746 9.36616 9.39964 9.43635
14286	Alpha virt. eigenvalues -- 9.52781 9.65968 9.70527 9.71732 9.76789
14287	Alpha virt. eigenvalues -- 9.78679 9.88920 9.89744 9.93672 9.95707
14288	Alpha virt. eigenvalues -- 10.03326 10.07449 10.24954 10.39593 10.43813
14289	Alpha virt. eigenvalues -- 10.47819 10.56261 10.65605 10.74409 10.92183
14290	Alpha virt. eigenvalues -- 11.27538 11.39777 11.67734 11.77405 11.77682
14291	Alpha virt. eigenvalues -- 11.91310 12.02437 12.15272 13.31020 14.64392
14292	Alpha virt. eigenvalues -- 15.14946 24.73076 28.74058 29.02023 29.11219
14293	Alpha virt. eigenvalues -- 29.17598 38.27943 84.15103 148.08760 197.59624
14294	Alpha virt. eigenvalues -- 451.17145
14295	Condensed to atoms (all electrons):
14296	1 2 3 4 5 6
14297	1 S 15.600127 0.316685 0.354270 -0.004021 -0.000579 -0.000579
14298	2 H 0.316685 0.495572 -0.009612 0.056153 -0.005337 -0.005337
14299	3 H 0.354270 -0.009612 0.594093 0.006142 -0.000169 -0.000169
14300	4 N -0.004021 0.056153 0.006142 6.652483 0.300968 0.300968
14301	5 H -0.000579 -0.005337 -0.000169 0.300968 0.576848 0.005754
14302	6 H -0.000579 -0.005337 -0.000169 0.300968 0.005754 0.576848
14303	7 C 0.003231 -0.012165 -0.001037 0.271310 -0.041602 -0.041602
14304	8 H 0.000299 0.001943 0.000023 -0.054370 0.002650 0.002650
14305	9 H 0.001025 -0.000175 0.000073 -0.054264 -0.013996 -0.001200
14306	10 H 0.001025 -0.000175 0.000073 -0.054264 -0.001200 -0.013996
14307	7 8 9 10
14308	1 S 0.003231 0.000299 0.001025 0.001025
14309	2 H -0.012165 0.001943 -0.000175 -0.000175
14310	3 H -0.001037 0.000023 0.000073 0.000073
14311	4 N 0.271310 -0.054370 -0.054264 -0.054264
14312	5 H -0.041602 0.002650 -0.013996 -0.001200
14313	6 H -0.041602 0.002650 -0.001200 -0.013996
14314	7 C 4.611224 0.395853 0.415903 0.415903
14315	8 H 0.395853 0.646844 -0.017076 -0.017076
14316	9 H 0.415903 -0.017076 0.633749 -0.013670
14317	10 H 0.415903 -0.017076 -0.013670 0.633749
14318	Mulliken charges:
14319	1
14320	1 S -0.271483
14321	2 H 0.162448
14322	3 H 0.056313
14323	4 N -0.421104
14324	5 H 0.176661
14325	6 H 0.176661
14326	7 C -0.017019
14327	8 H 0.038259
14328	9 H 0.049632
14329	10 H 0.049632
14330	Sum of Mulliken charges = -0.00000
14331	Mulliken charges with hydrogens summed into heavy atoms:
14332	1
14333	1 S -0.052722
14334	4 N -0.067781
14335	7 C 0.120503
14336	APT charges:
14337	1
14338	1 S -0.265675
14339	2 H 0.268258
14340	3 H 0.036681
14341	4 N -0.502850
14342	5 H 0.123437
14343	6 H 0.123437
14344	7 C 0.298558
14345	8 H -0.066045
14346	9 H -0.007900
14347	10 H -0.007900
14348	Sum of APT charges = 0.00000
14349	APT charges with hydrogens summed into heavy atoms:
14350	1
14351	1 S 0.039264
14352	4 N -0.255976
14353	7 C 0.216712
14354	Electronic spatial extent (au): <R**2>= 547.4468
14355	Charge= -0.0000 electrons
14356	Dipole moment (field-independent basis, Debye):
14357	X= 2.5329 Y= -1.6159 Z= -0.0000 Tot= 3.0045
14358	Quadrupole moment (field-independent basis, Debye-Ang):
14359	XX= -27.4056 YY= -26.0931 ZZ= -29.5653
14360	XY= 0.2455 XZ= 0.0000 YZ= -0.0000
14361	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
14362	XX= 0.2824 YY= 1.5949 ZZ= -1.8773
14363	XY= 0.2455 XZ= 0.0000 YZ= -0.0000
14364	Octapole moment (field-independent basis, Debye-Ang**2):
14365	XXX= 15.3324 YYY= 5.9920 ZZZ= -0.0000 XYY= 2.8037
14366	XXY= -5.6809 XXZ= 0.0000 XZZ= 6.6979 YZZ= -5.3916
14367	YYZ= 0.0000 XYZ= -0.0000
14368	Hexadecapole moment (field-independent basis, Debye-Ang**3):
14369	XXXX= -243.0322 YYYY= -421.2371 ZZZZ= -51.1713 XXXY= 115.8521
14370	XXXZ= 0.0000 YYYX= 113.4714 YYYZ= -0.0000 ZZZX= 0.0000
14371	ZZZY= -0.0000 XXYY= -118.6239 XXZZ= -48.0324 YYZZ= -88.5391
14372	XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4246
14373	N-N= 1.020814608368D+02 E-N=-1.377174064807D+03 KE= 4.941935418421D+02
14374	Exact polarizability: 53.783 -5.141 58.743 0.000 0.000 48.289
14375	Approx polarizability: 73.487 -2.619 76.225 0.000 0.000 67.464
14376	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
14377	-------------------------------------------------------------------
14378	Center Atomic Forces (Hartrees/Bohr)
14379	Number Number X Y Z
14380	-------------------------------------------------------------------
14381	1 16 -0.003784994 0.002305343 -0.000000000
14382	2 1 0.003664537 -0.002340880 -0.000000000
14383	3 1 0.000028363 0.000114743 0.000000000
14384	4 7 0.000000336 -0.000033885 -0.000000000
14385	5 1 0.000026508 -0.000030384 0.000001590
14386	6 1 0.000026508 -0.000030384 -0.000001590
14387	7 6 0.000079945 0.000047442 -0.000000000
14388	8 1 -0.000075724 0.000018690 0.000000000
14389	9 1 0.000017261 -0.000025343 -0.000024854
14390	10 1 0.000017261 -0.000025343 0.000024854
14391	-------------------------------------------------------------------
14392	Cartesian Forces: Max 0.003784994 RMS 0.001134101
14393	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
14394	Re-enter D2Numr: normal mode 18 step-down number 1
14395	Basis read from rwf: (5D, 7F)
14396	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
14397	18 alpha electrons 18 beta electrons
14398	nuclear repulsion energy 101.9984335719 Hartrees.
14399	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
14400	Integral buffers will be 131072 words long.
14401	Raffenetti 2 integral format.
14402	Two-electron integral symmetry is turned off.
14403	Nuclear repulsion after empirical dispersion term = 101.9942765322 Hartrees.
14404	One-electron integrals computed using PRISM.
14405	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
14406	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434
14407	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
14408	B after Tr= 0.000115 0.000225 0.000000
14409	Rot= 1.000000 -0.000000 0.000000 0.000030 Ang= 0.00 deg.
14410	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
14411	Requested convergence on MAX density matrix=1.00D-06.
14412	Requested convergence on energy=1.00D-06.
14413	No special actions if energy rises.
14414	SCF Done: E(RB3LYP) = -495.361809985 A.U. after 7 cycles
14415	NFock= 7 Conv=0.47D-08 -V/T= 2.0024
14416	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
14417	Range of M.O.s used for correlation: 1 434
14418	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
14419	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
14420
14421	**** Warning!!: The largest alpha MO coefficient is 0.44391205D+02
14422
14423	Symmetrizing basis deriv contribution to polar:
14424	IMax=3 JMax=2 DiffMx= 0.00D+00
14425	G2DrvN: will do 11 centers at a time, making 1 passes.
14426	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
14427	End of G2Drv F.D. properties file 721 does not exist.
14428	End of G2Drv F.D. properties file 722 does not exist.
14429	End of G2Drv F.D. properties file 788 does not exist.
14430	IDoAtm=1111111111
14431	Differentiating once with respect to electric field.
14432	with respect to dipole field.
14433	Differentiating once with respect to nuclear coordinates.
14434	CalDSu exits because no D1Ps are significant.
14435	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
14436	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.30D+01 1.96D+00.
14437	AX will form 30 AO Fock derivatives at one time.
14438	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.60D+00 6.61D-01.
14439	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.25D-01 6.71D-02.
14440	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.13D-04 4.25D-03.
14441	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.45D-04.
14442	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.67D-09 6.72D-06.
14443	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.78D-12 1.99D-07.
14444	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.60D-15 7.76D-09.
14445	InvSVY: IOpt=1 It= 1 EMax= 1.78D-15
14446	Solved reduced A of dimension 177 with 33 vectors.
14447	Isotropic polarizability for W= 0.000000 53.87 Bohr**3.
14448	End of Minotr F.D. properties file 721 does not exist.
14449	End of Minotr F.D. properties file 722 does not exist.
14450	End of Minotr F.D. properties file 788 does not exist.
14451
14452	**********************************************************************
14453
14454	Population analysis using the SCF density.
14455
14456	**********************************************************************
14457
14458	Alpha occ. eigenvalues -- -88.83276 -14.31898 -10.20176 -7.91506 -5.87796
14459	Alpha occ. eigenvalues -- -5.87489 -5.87006 -0.89686 -0.71613 -0.67856
14460	Alpha occ. eigenvalues -- -0.51283 -0.46352 -0.43142 -0.41104 -0.38712
14461	Alpha occ. eigenvalues -- -0.34792 -0.26216 -0.24362
14462	Alpha virt. eigenvalues -- -0.01367 0.01020 0.01254 0.03067 0.03099
14463	Alpha virt. eigenvalues -- 0.04472 0.05549 0.06006 0.08119 0.08562
14464	Alpha virt. eigenvalues -- 0.09849 0.09955 0.10669 0.11792 0.13122
14465	Alpha virt. eigenvalues -- 0.14229 0.14759 0.14976 0.16159 0.17396
14466	Alpha virt. eigenvalues -- 0.18798 0.19291 0.19647 0.20480 0.20919
14467	Alpha virt. eigenvalues -- 0.21665 0.22690 0.24151 0.25722 0.25814
14468	Alpha virt. eigenvalues -- 0.26394 0.26722 0.27588 0.28322 0.28697
14469	Alpha virt. eigenvalues -- 0.29353 0.30007 0.30730 0.31088 0.31610
14470	Alpha virt. eigenvalues -- 0.31955 0.33507 0.35058 0.35485 0.36131
14471	Alpha virt. eigenvalues -- 0.37186 0.37259 0.37497 0.38707 0.39658
14472	Alpha virt. eigenvalues -- 0.40404 0.41756 0.43680 0.45300 0.46068
14473	Alpha virt. eigenvalues -- 0.47099 0.47215 0.49505 0.50125 0.50783
14474	Alpha virt. eigenvalues -- 0.51862 0.53226 0.53800 0.56446 0.56909
14475	Alpha virt. eigenvalues -- 0.59866 0.61739 0.62920 0.65535 0.68811
14476	Alpha virt. eigenvalues -- 0.69440 0.69890 0.73482 0.77410 0.78035
14477	Alpha virt. eigenvalues -- 0.80199 0.80918 0.82143 0.83635 0.83714
14478	Alpha virt. eigenvalues -- 0.85150 0.85986 0.88701 0.90354 0.94544
14479	Alpha virt. eigenvalues -- 0.95417 0.95940 0.98423 0.98868 1.00149
14480	Alpha virt. eigenvalues -- 1.02860 1.05431 1.06012 1.06629 1.07991
14481	Alpha virt. eigenvalues -- 1.09215 1.09761 1.10666 1.13115 1.14546
14482	Alpha virt. eigenvalues -- 1.15444 1.16708 1.17052 1.18050 1.19526
14483	Alpha virt. eigenvalues -- 1.20381 1.21981 1.22519 1.25376 1.26196
14484	Alpha virt. eigenvalues -- 1.27888 1.31083 1.31447 1.32154 1.32345
14485	Alpha virt. eigenvalues -- 1.35566 1.37290 1.43617 1.43771 1.44838
14486	Alpha virt. eigenvalues -- 1.46680 1.50560 1.53190 1.56606 1.60793
14487	Alpha virt. eigenvalues -- 1.69292 1.69323 1.77134 1.78448 1.84094
14488	Alpha virt. eigenvalues -- 1.85189 1.89567 1.90897 1.93380 1.98607
14489	Alpha virt. eigenvalues -- 2.00157 2.01361 2.02760 2.07359 2.10094
14490	Alpha virt. eigenvalues -- 2.13695 2.14935 2.16289 2.19625 2.22445
14491	Alpha virt. eigenvalues -- 2.23567 2.26253 2.27728 2.29570 2.30353
14492	Alpha virt. eigenvalues -- 2.32193 2.33654 2.37240 2.37918 2.41730
14493	Alpha virt. eigenvalues -- 2.42087 2.43209 2.47610 2.48399 2.49815
14494	Alpha virt. eigenvalues -- 2.50286 2.53729 2.56024 2.56961 2.57631
14495	Alpha virt. eigenvalues -- 2.61811 2.62827 2.64367 2.67939 2.68926
14496	Alpha virt. eigenvalues -- 2.70208 2.71351 2.74648 2.80149 2.80481
14497	Alpha virt. eigenvalues -- 2.80690 2.82440 2.82472 2.85132 2.88343
14498	Alpha virt. eigenvalues -- 2.88579 2.90679 2.92140 2.92575 2.94418
14499	Alpha virt. eigenvalues -- 2.94418 2.98446 3.00915 3.01511 3.05014
14500	Alpha virt. eigenvalues -- 3.07264 3.08576 3.09613 3.13237 3.13706
14501	Alpha virt. eigenvalues -- 3.14796 3.19184 3.19662 3.22308 3.25444
14502	Alpha virt. eigenvalues -- 3.25820 3.28072 3.31103 3.31483 3.33875
14503	Alpha virt. eigenvalues -- 3.35927 3.38720 3.39431 3.39962 3.45655
14504	Alpha virt. eigenvalues -- 3.46818 3.51280 3.52327 3.52908 3.54072
14505	Alpha virt. eigenvalues -- 3.58297 3.63237 3.69951 3.73564 3.77865
14506	Alpha virt. eigenvalues -- 3.78928 3.79433 3.85453 3.87090 3.89501
14507	Alpha virt. eigenvalues -- 3.96141 3.96462 3.98787 4.03558 4.06064
14508	Alpha virt. eigenvalues -- 4.11521 4.14876 4.16787 4.28949 4.28990
14509	Alpha virt. eigenvalues -- 4.31014 4.37423 4.38436 4.45560 4.53049
14510	Alpha virt. eigenvalues -- 4.70330 5.03442 5.07568 5.16534 5.34672
14511	Alpha virt. eigenvalues -- 5.39257 5.40971 5.48855 5.57347 5.71004
14512	Alpha virt. eigenvalues -- 5.73082 5.80198 5.80637 5.80934 5.82289
14513	Alpha virt. eigenvalues -- 5.82410 5.84937 5.88805 5.91141 5.93635
14514	Alpha virt. eigenvalues -- 5.93706 5.96932 6.00474 6.06828 6.11191
14515	Alpha virt. eigenvalues -- 6.14958 6.16373 6.19347 6.22020 6.22583
14516	Alpha virt. eigenvalues -- 6.24860 6.30944 6.34731 6.34814 6.36564
14517	Alpha virt. eigenvalues -- 6.44224 6.46324 6.48760 6.52421 6.54508
14518	Alpha virt. eigenvalues -- 6.57737 6.59665 6.60996 6.65602 6.71539
14519	Alpha virt. eigenvalues -- 6.72192 6.77389 6.82379 6.84993 6.85503
14520	Alpha virt. eigenvalues -- 6.91970 6.93617 6.97604 7.06373 7.06374
14521	Alpha virt. eigenvalues -- 7.11617 7.14425 7.17124 7.22771 7.24266
14522	Alpha virt. eigenvalues -- 7.24497 7.32182 7.36814 7.37172 7.44775
14523	Alpha virt. eigenvalues -- 7.45725 7.47725 7.47937 7.50725 7.56449
14524	Alpha virt. eigenvalues -- 7.57908 7.59878 7.60308 7.64944 7.74000
14525	Alpha virt. eigenvalues -- 7.75046 7.76933 7.77343 7.78819 7.85346
14526	Alpha virt. eigenvalues -- 7.91670 7.92196 7.94236 7.96474 8.00788
14527	Alpha virt. eigenvalues -- 8.00845 8.01884 8.02162 8.04824 8.06289
14528	Alpha virt. eigenvalues -- 8.07178 8.09236 8.13927 8.16636 8.19718
14529	Alpha virt. eigenvalues -- 8.20366 8.23032 8.23214 8.27772 8.30386
14530	Alpha virt. eigenvalues -- 8.32204 8.34238 8.38183 8.41331 8.42925
14531	Alpha virt. eigenvalues -- 8.45361 8.46124 8.50789 8.51944 8.54778
14532	Alpha virt. eigenvalues -- 8.55829 8.59322 8.61061 8.67231 8.69982
14533	Alpha virt. eigenvalues -- 8.70809 8.76726 8.82886 8.83019 8.85745
14534	Alpha virt. eigenvalues -- 8.86264 8.88026 8.89507 8.89769 8.92957
14535	Alpha virt. eigenvalues -- 8.96017 8.96902 9.00300 9.08583 9.09337
14536	Alpha virt. eigenvalues -- 9.14721 9.15836 9.36649 9.40206 9.43622
14537	Alpha virt. eigenvalues -- 9.53132 9.65997 9.70573 9.71741 9.76940
14538	Alpha virt. eigenvalues -- 9.78680 9.88968 9.89780 9.93625 9.95733
14539	Alpha virt. eigenvalues -- 10.03297 10.07468 10.24929 10.37490 10.39676
14540	Alpha virt. eigenvalues -- 10.47832 10.56287 10.65366 10.67399 10.92196
14541	Alpha virt. eigenvalues -- 11.27466 11.39763 11.67693 11.77341 11.77622
14542	Alpha virt. eigenvalues -- 11.91267 12.02393 12.15281 13.31051 14.64378
14543	Alpha virt. eigenvalues -- 15.14944 24.71914 28.73937 29.02031 29.10338
14544	Alpha virt. eigenvalues -- 29.16488 38.27954 84.13999 148.08783 197.59662
14545	Alpha virt. eigenvalues -- 451.15203
14546	Condensed to atoms (all electrons):
14547	1 2 3 4 5 6
14548	1 S 15.604071 0.316593 0.353061 -0.005138 -0.000548 -0.000548
14549	2 H 0.316593 0.493495 -0.008726 0.058323 -0.005553 -0.005553
14550	3 H 0.353061 -0.008726 0.593944 0.005882 -0.000170 -0.000170
14551	4 N -0.005138 0.058323 0.005882 6.652310 0.300237 0.300237
14552	5 H -0.000548 -0.005553 -0.000170 0.300237 0.576746 0.006051
14553	6 H -0.000548 -0.005553 -0.000170 0.300237 0.006051 0.576746
14554	7 C 0.003602 -0.012463 -0.000991 0.271795 -0.041574 -0.041574
14555	8 H 0.000272 0.001996 0.000023 -0.054420 0.002645 0.002645
14556	9 H 0.001049 -0.000164 0.000072 -0.054266 -0.013970 -0.001238
14557	10 H 0.001049 -0.000164 0.000072 -0.054266 -0.001238 -0.013970
14558	7 8 9 10
14559	1 S 0.003602 0.000272 0.001049 0.001049
14560	2 H -0.012463 0.001996 -0.000164 -0.000164
14561	3 H -0.000991 0.000023 0.000072 0.000072
14562	4 N 0.271795 -0.054420 -0.054266 -0.054266
14563	5 H -0.041574 0.002645 -0.013970 -0.001238
14564	6 H -0.041574 0.002645 -0.001238 -0.013970
14565	7 C 4.611078 0.395915 0.415959 0.415959
14566	8 H 0.395915 0.646798 -0.017100 -0.017100
14567	9 H 0.415959 -0.017100 0.633506 -0.013631
14568	10 H 0.415959 -0.017100 -0.013631 0.633506
14569	Mulliken charges:
14570	1
14571	1 S -0.273464
14572	2 H 0.162218
14573	3 H 0.057004
14574	4 N -0.420696
14575	5 H 0.177374
14576	6 H 0.177374
14577	7 C -0.017705
14578	8 H 0.038327
14579	9 H 0.049783
14580	10 H 0.049783
14581	Sum of Mulliken charges = -0.00000
14582	Mulliken charges with hydrogens summed into heavy atoms:
14583	1
14584	1 S -0.054242
14585	4 N -0.065947
14586	7 C 0.120189
14587	APT charges:
14588	1
14589	1 S -0.269236
14590	2 H 0.275133
14591	3 H 0.035471
14592	4 N -0.504840
14593	5 H 0.123252
14594	6 H 0.123252
14595	7 C 0.297803
14596	8 H -0.065668
14597	9 H -0.007584
14598	10 H -0.007584
14599	Sum of APT charges = 0.00000
14600	APT charges with hydrogens summed into heavy atoms:
14601	1
14602	1 S 0.041368
14603	4 N -0.258335
14604	7 C 0.216967
14605	Electronic spatial extent (au): <R**2>= 547.6358
14606	Charge= -0.0000 electrons
14607	Dipole moment (field-independent basis, Debye):
14608	X= 2.5559 Y= -1.6426 Z= 0.0000 Tot= 3.0382
14609	Quadrupole moment (field-independent basis, Debye-Ang):
14610	XX= -27.4028 YY= -26.1130 ZZ= -29.5888
14611	XY= 0.2580 XZ= 0.0000 YZ= 0.0000
14612	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
14613	XX= 0.2987 YY= 1.5885 ZZ= -1.8872
14614	XY= 0.2580 XZ= 0.0000 YZ= 0.0000
14615	Octapole moment (field-independent basis, Debye-Ang**2):
14616	XXX= 15.4037 YYY= 5.8114 ZZZ= 0.0000 XYY= 2.8833
14617	XXY= -5.7651 XXZ= 0.0000 XZZ= 6.7210 YZZ= -5.4537
14618	YYZ= 0.0000 XYZ= 0.0000
14619	Hexadecapole moment (field-independent basis, Debye-Ang**3):
14620	XXXX= -243.0192 YYYY= -421.5293 ZZZZ= -51.2303 XXXY= 115.8766
14621	XXXZ= 0.0000 YYYX= 113.6196 YYYZ= 0.0000 ZZZX= -0.0000
14622	ZZZY= 0.0000 XXYY= -118.7880 XXZZ= -48.0556 YYZZ= -88.6689
14623	XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4462
14624	N-N= 1.019942765322D+02 E-N=-1.376979296763D+03 KE= 4.941693385740D+02
14625	Exact polarizability: 54.084 -5.293 59.165 -0.000 0.000 48.351
14626	Approx polarizability: 74.055 -2.744 76.836 -0.000 0.000 67.547
14627	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
14628	-------------------------------------------------------------------
14629	Center Atomic Forces (Hartrees/Bohr)
14630	Number Number X Y Z
14631	-------------------------------------------------------------------
14632	1 16 0.002253935 0.004401767 -0.000000000
14633	2 1 0.000140168 -0.000015710 0.000000000
14634	3 1 -0.002394829 -0.004379435 0.000000000
14635	4 7 -0.000002702 -0.000003694 0.000000000
14636	5 1 -0.000000214 0.000000107 0.000000620
14637	6 1 -0.000000214 0.000000107 -0.000000620
14638	7 6 0.000000853 -0.000000366 0.000000000
14639	8 1 -0.000004440 0.000000495 0.000000000
14640	9 1 0.000003721 -0.000001636 -0.000002849
14641	10 1 0.000003721 -0.000001636 0.000002849
14642	-------------------------------------------------------------------
14643	Cartesian Forces: Max 0.004401767 RMS 0.001283101
14644	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
14645	Re-enter D2Numr: normal mode 19 step-up number 1
14646	Basis read from rwf: (5D, 7F)
14647	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
14648	18 alpha electrons 18 beta electrons
14649	nuclear repulsion energy 102.0971339276 Hartrees.
14650	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
14651	Integral buffers will be 131072 words long.
14652	Raffenetti 2 integral format.
14653	Two-electron integral symmetry is turned off.
14654	Nuclear repulsion after empirical dispersion term = 102.0929785567 Hartrees.
14655	One-electron integrals computed using PRISM.
14656	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
14657	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434
14658	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
14659	B after Tr= -0.000115 -0.000225 -0.000000
14660	Rot= 1.000000 0.000000 -0.000000 -0.000030 Ang= -0.00 deg.
14661	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
14662	Requested convergence on MAX density matrix=1.00D-06.
14663	Requested convergence on energy=1.00D-06.
14664	No special actions if energy rises.
14665	SCF Done: E(RB3LYP) = -495.361808255 A.U. after 7 cycles
14666	NFock= 7 Conv=0.47D-08 -V/T= 2.0024
14667	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
14668	Range of M.O.s used for correlation: 1 434
14669	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
14670	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
14671
14672	**** Warning!!: The largest alpha MO coefficient is 0.45240437D+02
14673
14674	Symmetrizing basis deriv contribution to polar:
14675	IMax=3 JMax=2 DiffMx= 0.00D+00
14676	G2DrvN: will do 11 centers at a time, making 1 passes.
14677	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
14678	End of G2Drv F.D. properties file 721 does not exist.
14679	End of G2Drv F.D. properties file 722 does not exist.
14680	End of G2Drv F.D. properties file 788 does not exist.
14681	IDoAtm=1111111111
14682	Differentiating once with respect to electric field.
14683	with respect to dipole field.
14684	Differentiating once with respect to nuclear coordinates.
14685	CalDSu exits because no D1Ps are significant.
14686	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
14687	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.25D+01 1.86D+00.
14688	AX will form 30 AO Fock derivatives at one time.
14689	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.51D+00 7.15D-01.
14690	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.21D-01 6.55D-02.
14691	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.07D-04 4.25D-03.
14692	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.52D-04.
14693	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.69D-09 6.91D-06.
14694	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.87D-12 2.02D-07.
14695	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.71D-15 7.85D-09.
14696	InvSVY: IOpt=1 It= 1 EMax= 5.33D-15
14697	Solved reduced A of dimension 177 with 33 vectors.
14698	Isotropic polarizability for W= 0.000000 53.71 Bohr**3.
14699	End of Minotr F.D. properties file 721 does not exist.
14700	End of Minotr F.D. properties file 722 does not exist.
14701	End of Minotr F.D. properties file 788 does not exist.
14702
14703	**********************************************************************
14704
14705	Population analysis using the SCF density.
14706
14707	**********************************************************************
14708
14709	Alpha occ. eigenvalues -- -88.83139 -14.31902 -10.20177 -7.91413 -5.87698
14710	Alpha occ. eigenvalues -- -5.87392 -5.86914 -0.89689 -0.71820 -0.67857
14711	Alpha occ. eigenvalues -- -0.51286 -0.46368 -0.43215 -0.41212 -0.38713
14712	Alpha occ. eigenvalues -- -0.34816 -0.26219 -0.24371
14713	Alpha virt. eigenvalues -- -0.01344 0.01179 0.01250 0.03067 0.03162
14714	Alpha virt. eigenvalues -- 0.04480 0.05601 0.06006 0.08128 0.08566
14715	Alpha virt. eigenvalues -- 0.09868 0.09960 0.10670 0.11837 0.13138
14716	Alpha virt. eigenvalues -- 0.14280 0.14760 0.14985 0.16180 0.17414
14717	Alpha virt. eigenvalues -- 0.18791 0.19295 0.19680 0.20508 0.20921
14718	Alpha virt. eigenvalues -- 0.21656 0.22722 0.24167 0.25734 0.25826
14719	Alpha virt. eigenvalues -- 0.26411 0.26728 0.27597 0.28377 0.28754
14720	Alpha virt. eigenvalues -- 0.29366 0.30004 0.30746 0.31117 0.31605
14721	Alpha virt. eigenvalues -- 0.31961 0.33504 0.35125 0.35479 0.36139
14722	Alpha virt. eigenvalues -- 0.37202 0.37267 0.37495 0.38760 0.39675
14723	Alpha virt. eigenvalues -- 0.40389 0.41768 0.43686 0.45304 0.46095
14724	Alpha virt. eigenvalues -- 0.47197 0.47214 0.49502 0.50123 0.50799
14725	Alpha virt. eigenvalues -- 0.51890 0.53226 0.53864 0.56550 0.56914
14726	Alpha virt. eigenvalues -- 0.60022 0.61737 0.62954 0.65544 0.68811
14727	Alpha virt. eigenvalues -- 0.69443 0.69857 0.73524 0.77414 0.78026
14728	Alpha virt. eigenvalues -- 0.80495 0.81047 0.82288 0.83635 0.83751
14729	Alpha virt. eigenvalues -- 0.85191 0.85930 0.88692 0.90429 0.94648
14730	Alpha virt. eigenvalues -- 0.95417 0.96059 0.98722 0.98865 1.00146
14731	Alpha virt. eigenvalues -- 1.02870 1.05458 1.06032 1.06627 1.07928
14732	Alpha virt. eigenvalues -- 1.09228 1.09687 1.10691 1.13127 1.14558
14733	Alpha virt. eigenvalues -- 1.15437 1.16783 1.17038 1.18056 1.19532
14734	Alpha virt. eigenvalues -- 1.20891 1.21976 1.22625 1.25410 1.26209
14735	Alpha virt. eigenvalues -- 1.27923 1.31298 1.31420 1.32182 1.32394
14736	Alpha virt. eigenvalues -- 1.35613 1.37281 1.43642 1.43778 1.44851
14737	Alpha virt. eigenvalues -- 1.46729 1.50613 1.53194 1.56601 1.60813
14738	Alpha virt. eigenvalues -- 1.69291 1.69582 1.77134 1.78484 1.84321
14739	Alpha virt. eigenvalues -- 1.85188 1.89650 1.90927 1.93475 1.98802
14740	Alpha virt. eigenvalues -- 2.00148 2.01367 2.02966 2.07555 2.10570
14741	Alpha virt. eigenvalues -- 2.13891 2.15013 2.16567 2.19679 2.22456
14742	Alpha virt. eigenvalues -- 2.23615 2.26562 2.27873 2.29761 2.30639
14743	Alpha virt. eigenvalues -- 2.32296 2.33778 2.37246 2.38168 2.41735
14744	Alpha virt. eigenvalues -- 2.42520 2.43578 2.47611 2.48459 2.49828
14745	Alpha virt. eigenvalues -- 2.50313 2.54294 2.56023 2.56959 2.57668
14746	Alpha virt. eigenvalues -- 2.62259 2.63277 2.64390 2.68140 2.69305
14747	Alpha virt. eigenvalues -- 2.70989 2.71584 2.74618 2.80156 2.80341
14748	Alpha virt. eigenvalues -- 2.81185 2.82472 2.82481 2.84967 2.88360
14749	Alpha virt. eigenvalues -- 2.88498 2.90462 2.92117 2.92590 2.94418
14750	Alpha virt. eigenvalues -- 2.94460 2.98432 3.00830 3.01515 3.05143
14751	Alpha virt. eigenvalues -- 3.07200 3.08611 3.09660 3.13239 3.14880
14752	Alpha virt. eigenvalues -- 3.15056 3.19326 3.20098 3.22315 3.25489
14753	Alpha virt. eigenvalues -- 3.26171 3.28480 3.31601 3.31680 3.33874
14754	Alpha virt. eigenvalues -- 3.35929 3.39083 3.39508 3.39956 3.45998
14755	Alpha virt. eigenvalues -- 3.46782 3.51457 3.52307 3.52964 3.54132
14756	Alpha virt. eigenvalues -- 3.58280 3.63501 3.69930 3.73594 3.77713
14757	Alpha virt. eigenvalues -- 3.78939 3.79438 3.85540 3.87095 3.89579
14758	Alpha virt. eigenvalues -- 3.96300 3.96471 4.01041 4.03724 4.08754
14759	Alpha virt. eigenvalues -- 4.12349 4.14869 4.16836 4.28989 4.29387
14760	Alpha virt. eigenvalues -- 4.31800 4.37417 4.40264 4.46499 4.53159
14761	Alpha virt. eigenvalues -- 4.70347 5.03445 5.07567 5.16532 5.34675
14762	Alpha virt. eigenvalues -- 5.39258 5.40971 5.48858 5.57346 5.71005
14763	Alpha virt. eigenvalues -- 5.73094 5.80242 5.80650 5.81092 5.82295
14764	Alpha virt. eigenvalues -- 5.82679 5.85376 5.89092 5.91160 5.93637
14765	Alpha virt. eigenvalues -- 5.93716 5.96942 6.00478 6.06837 6.11303
14766	Alpha virt. eigenvalues -- 6.16023 6.16380 6.19348 6.22432 6.23947
14767	Alpha virt. eigenvalues -- 6.25032 6.30949 6.34732 6.34828 6.36574
14768	Alpha virt. eigenvalues -- 6.44476 6.50028 6.50854 6.54129 6.54686
14769	Alpha virt. eigenvalues -- 6.59214 6.59800 6.61053 6.66815 6.71934
14770	Alpha virt. eigenvalues -- 6.72195 6.77474 6.83922 6.86615 6.86618
14771	Alpha virt. eigenvalues -- 6.91979 6.94413 6.97741 7.06377 7.07225
14772	Alpha virt. eigenvalues -- 7.11798 7.14478 7.17123 7.22808 7.24310
14773	Alpha virt. eigenvalues -- 7.24499 7.32440 7.36852 7.37175 7.44775
14774	Alpha virt. eigenvalues -- 7.45748 7.47701 7.47940 7.50745 7.56250
14775	Alpha virt. eigenvalues -- 7.57910 7.59880 7.60315 7.64947 7.74000
14776	Alpha virt. eigenvalues -- 7.75076 7.76938 7.77344 7.78820 7.85374
14777	Alpha virt. eigenvalues -- 7.91717 7.92273 7.94520 7.97004 8.00987
14778	Alpha virt. eigenvalues -- 8.01113 8.02063 8.04103 8.05883 8.07027
14779	Alpha virt. eigenvalues -- 8.07243 8.09947 8.13932 8.16773 8.20146
14780	Alpha virt. eigenvalues -- 8.20373 8.23254 8.25020 8.27787 8.30448
14781	Alpha virt. eigenvalues -- 8.32208 8.34256 8.38281 8.41470 8.42928
14782	Alpha virt. eigenvalues -- 8.45364 8.46131 8.50898 8.52303 8.54766
14783	Alpha virt. eigenvalues -- 8.55958 8.59346 8.61473 8.67044 8.69992
14784	Alpha virt. eigenvalues -- 8.70397 8.76728 8.82919 8.84873 8.86515
14785	Alpha virt. eigenvalues -- 8.87183 8.88200 8.89643 8.89809 8.93392
14786	Alpha virt. eigenvalues -- 8.95586 8.96911 9.02021 9.08583 9.09563
14787	Alpha virt. eigenvalues -- 9.14720 9.15859 9.36650 9.40333 9.43624
14788	Alpha virt. eigenvalues -- 9.53178 9.66003 9.70587 9.71745 9.76974
14789	Alpha virt. eigenvalues -- 9.78682 9.88978 9.89793 9.93623 9.95744
14790	Alpha virt. eigenvalues -- 10.03297 10.07483 10.24948 10.39673 10.42861
14791	Alpha virt. eigenvalues -- 10.47843 10.56296 10.65652 10.75512 10.92240
14792	Alpha virt. eigenvalues -- 11.27462 11.39764 11.67691 11.77337 11.77619
14793	Alpha virt. eigenvalues -- 11.91262 12.02386 12.15282 13.31069 14.64378
14794	Alpha virt. eigenvalues -- 15.14946 24.73102 28.74116 29.02048 29.11393
14795	Alpha virt. eigenvalues -- 29.17668 38.27954 84.15142 148.08791 197.59664
14796	Alpha virt. eigenvalues -- 451.17180
14797	Condensed to atoms (all electrons):
14798	1 2 3 4 5 6
14799	1 S 15.603656 0.316170 0.354594 -0.004964 -0.000584 -0.000584
14800	2 H 0.316170 0.493205 -0.008862 0.057945 -0.005594 -0.005594
14801	3 H 0.354594 -0.008862 0.594013 0.006242 -0.000172 -0.000172
14802	4 N -0.004964 0.057945 0.006242 6.651919 0.300116 0.300116
14803	5 H -0.000584 -0.005594 -0.000172 0.300116 0.576826 0.006142
14804	6 H -0.000584 -0.005594 -0.000172 0.300116 0.006142 0.576826
14805	7 C 0.003415 -0.012542 -0.001051 0.271636 -0.041504 -0.041504
14806	8 H 0.000289 0.001999 0.000024 -0.054423 0.002664 0.002664
14807	9 H 0.001028 -0.000171 0.000074 -0.054227 -0.013989 -0.001250
14808	10 H 0.001028 -0.000171 0.000074 -0.054227 -0.001250 -0.013989
14809	7 8 9 10
14810	1 S 0.003415 0.000289 0.001028 0.001028
14811	2 H -0.012542 0.001999 -0.000171 -0.000171
14812	3 H -0.001051 0.000024 0.000074 0.000074
14813	4 N 0.271636 -0.054423 -0.054227 -0.054227
14814	5 H -0.041504 0.002664 -0.013989 -0.001250
14815	6 H -0.041504 0.002664 -0.001250 -0.013989
14816	7 C 4.610975 0.395902 0.415964 0.415964
14817	8 H 0.395902 0.646741 -0.017099 -0.017099
14818	9 H 0.415964 -0.017099 0.633483 -0.013591
14819	10 H 0.415964 -0.017099 -0.013591 0.633483
14820	Mulliken charges:
14821	1
14822	1 S -0.274047
14823	2 H 0.163615
14824	3 H 0.055235
14825	4 N -0.420133
14826	5 H 0.177345
14827	6 H 0.177345
14828	7 C -0.017254
14829	8 H 0.038338
14830	9 H 0.049778
14831	10 H 0.049778
14832	Sum of Mulliken charges = -0.00000
14833	Mulliken charges with hydrogens summed into heavy atoms:
14834	1
14835	1 S -0.055197
14836	4 N -0.065442
14837	7 C 0.120639
14838	APT charges:
14839	1
14840	1 S -0.271257
14841	2 H 0.275890
14842	3 H 0.036851
14843	4 N -0.504891
14844	5 H 0.123262
14845	6 H 0.123262
14846	7 C 0.297729
14847	8 H -0.065655
14848	9 H -0.007596
14849	10 H -0.007596
14850	Sum of APT charges = 0.00000
14851	APT charges with hydrogens summed into heavy atoms:
14852	1
14853	1 S 0.041484
14854	4 N -0.258367
14855	7 C 0.216883
14856	Electronic spatial extent (au): <R**2>= 547.3777
14857	Charge= -0.0000 electrons
14858	Dipole moment (field-independent basis, Debye):
14859	X= 2.5585 Y= -1.6421 Z= -0.0000 Tot= 3.0402
14860	Quadrupole moment (field-independent basis, Debye-Ang):
14861	XX= -27.3967 YY= -26.1090 ZZ= -29.5663
14862	XY= 0.2434 XZ= -0.0000 YZ= -0.0000
14863	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
14864	XX= 0.2940 YY= 1.5817 ZZ= -1.8757
14865	XY= 0.2434 XZ= -0.0000 YZ= -0.0000
14866	Octapole moment (field-independent basis, Debye-Ang**2):
14867	XXX= 15.4262 YYY= 5.8348 ZZZ= -0.0000 XYY= 2.8238
14868	XXY= -5.7093 XXZ= -0.0000 XZZ= 6.7136 YZZ= -5.3937
14869	YYZ= -0.0000 XYZ= -0.0000
14870	Hexadecapole moment (field-independent basis, Debye-Ang**3):
14871	XXXX= -243.0486 YYYY= -421.1139 ZZZZ= -51.1886 XXXY= 115.8758
14872	XXXZ= -0.0000 YYYX= 113.4453 YYYZ= -0.0000 ZZZX= 0.0000
14873	ZZZY= -0.0000 XXYY= -118.5523 XXZZ= -48.0380 YYZZ= -88.4677
14874	XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4345
14875	N-N= 1.020929785567D+02 E-N=-1.377199704840D+03 KE= 4.941945034025D+02
14876	Exact polarizability: 53.993 -5.437 58.818 0.000 0.000 48.309
14877	Approx polarizability: 73.825 -3.087 76.210 0.000 -0.000 67.493
14878	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
14879	-------------------------------------------------------------------
14880	Center Atomic Forces (Hartrees/Bohr)
14881	Number Number X Y Z
14882	-------------------------------------------------------------------
14883	1 16 -0.002386178 -0.004637602 0.000000000
14884	2 1 -0.000140010 0.000015180 -0.000000000
14885	3 1 0.002527006 0.004615618 -0.000000000
14886	4 7 0.000003354 0.000003544 -0.000000000
14887	5 1 -0.000000099 0.000000097 -0.000000550
14888	6 1 -0.000000099 0.000000097 0.000000550
14889	7 6 -0.000000900 0.000000569 -0.000000000
14890	8 1 0.000004774 -0.000000832 -0.000000000
14891	9 1 -0.000003924 0.000001665 0.000003009
14892	10 1 -0.000003924 0.000001665 -0.000003009
14893	-------------------------------------------------------------------
14894	Cartesian Forces: Max 0.004637602 RMS 0.001352908
14895	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
14896	Re-enter D2Numr: normal mode 19 step-down number 1
14897	Basis read from rwf: (5D, 7F)
14898	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
14899	18 alpha electrons 18 beta electrons
14900	nuclear repulsion energy 101.9974877501 Hartrees.
14901	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
14902	Integral buffers will be 131072 words long.
14903	Raffenetti 2 integral format.
14904	Two-electron integral symmetry is turned off.
14905	Nuclear repulsion after empirical dispersion term = 101.9933269459 Hartrees.
14906	One-electron integrals computed using PRISM.
14907	NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436
14908	NBsUse= 434 1.00D-06 EigRej= 8.58D-07 NBFU= 434
14909	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
14910	B after Tr= 0.000038 -0.000191 -0.000000
14911	Rot= 1.000000 0.000000 -0.000000 0.000003 Ang= 0.00 deg.
14912	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
14913	Requested convergence on MAX density matrix=1.00D-06.
14914	Requested convergence on energy=1.00D-06.
14915	No special actions if energy rises.
14916	SCF Done: E(RB3LYP) = -495.361798760 A.U. after 7 cycles
14917	NFock= 7 Conv=0.74D-08 -V/T= 2.0024
14918	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
14919	Range of M.O.s used for correlation: 1 434
14920	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
14921	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
14922
14923	**** Warning!!: The largest alpha MO coefficient is 0.46163613D+02
14924
14925	Symmetrizing basis deriv contribution to polar:
14926	IMax=3 JMax=2 DiffMx= 0.00D+00
14927	G2DrvN: will do 11 centers at a time, making 1 passes.
14928	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
14929	End of G2Drv F.D. properties file 721 does not exist.
14930	End of G2Drv F.D. properties file 722 does not exist.
14931	End of G2Drv F.D. properties file 788 does not exist.
14932	IDoAtm=1111111111
14933	Differentiating once with respect to electric field.
14934	with respect to dipole field.
14935	Differentiating once with respect to nuclear coordinates.
14936	CalDSu exits because no D1Ps are significant.
14937	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
14938	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.30D+01 1.85D+00.
14939	AX will form 30 AO Fock derivatives at one time.
14940	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.89D-01.
14941	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.24D-01 6.65D-02.
14942	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.15D-04 4.27D-03.
14943	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.18D-06 1.50D-04.
14944	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.70D-09 6.93D-06.
14945	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.85D-12 2.03D-07.
14946	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.69D-15 7.70D-09.
14947	InvSVY: IOpt=1 It= 1 EMax= 5.33D-15
14948	Solved reduced A of dimension 177 with 33 vectors.
14949	Isotropic polarizability for W= 0.000000 53.91 Bohr**3.
14950	End of Minotr F.D. properties file 721 does not exist.
14951	End of Minotr F.D. properties file 722 does not exist.
14952	End of Minotr F.D. properties file 788 does not exist.
14953
14954	**********************************************************************
14955
14956	Population analysis using the SCF density.
14957
14958	**********************************************************************
14959
14960	Alpha occ. eigenvalues -- -88.83215 -14.31922 -10.20332 -7.91466 -5.87753
14961	Alpha occ. eigenvalues -- -5.87447 -5.86966 -0.89701 -0.71719 -0.67752
14962	Alpha occ. eigenvalues -- -0.51292 -0.46279 -0.43179 -0.41114 -0.38680
14963	Alpha occ. eigenvalues -- -0.34806 -0.26216 -0.24371
14964	Alpha virt. eigenvalues -- -0.01364 0.01100 0.01238 0.03060 0.03126
14965	Alpha virt. eigenvalues -- 0.04466 0.05557 0.06001 0.08111 0.08546
14966	Alpha virt. eigenvalues -- 0.09849 0.09916 0.10657 0.11809 0.13122
14967	Alpha virt. eigenvalues -- 0.14233 0.14713 0.14953 0.16164 0.17402
14968	Alpha virt. eigenvalues -- 0.18783 0.19282 0.19661 0.20478 0.20916
14969	Alpha virt. eigenvalues -- 0.21654 0.22692 0.24138 0.25696 0.25788
14970	Alpha virt. eigenvalues -- 0.26393 0.26709 0.27578 0.28319 0.28633
14971	Alpha virt. eigenvalues -- 0.29343 0.29992 0.30707 0.31095 0.31594
14972	Alpha virt. eigenvalues -- 0.31939 0.33484 0.35071 0.35460 0.36116
14973	Alpha virt. eigenvalues -- 0.37183 0.37205 0.37507 0.38705 0.39625
14974	Alpha virt. eigenvalues -- 0.40407 0.41756 0.43676 0.45279 0.46048
14975	Alpha virt. eigenvalues -- 0.47077 0.47194 0.49540 0.50192 0.50782
14976	Alpha virt. eigenvalues -- 0.51868 0.53232 0.53834 0.56453 0.56897
14977	Alpha virt. eigenvalues -- 0.59908 0.61721 0.62951 0.65491 0.68664
14978	Alpha virt. eigenvalues -- 0.69354 0.69861 0.73503 0.77387 0.78031
14979	Alpha virt. eigenvalues -- 0.80357 0.80954 0.82195 0.83525 0.83703
14980	Alpha virt. eigenvalues -- 0.85118 0.85941 0.88738 0.90356 0.94610
14981	Alpha virt. eigenvalues -- 0.95458 0.95978 0.98565 0.98870 1.00161
14982	Alpha virt. eigenvalues -- 1.02864 1.05394 1.06000 1.06609 1.07951
14983	Alpha virt. eigenvalues -- 1.09222 1.09723 1.10678 1.13043 1.14535
14984	Alpha virt. eigenvalues -- 1.15403 1.16730 1.17074 1.17961 1.19505
14985	Alpha virt. eigenvalues -- 1.20628 1.21926 1.22540 1.25375 1.26244
14986	Alpha virt. eigenvalues -- 1.27887 1.31188 1.31360 1.31894 1.32329
14987	Alpha virt. eigenvalues -- 1.35631 1.37260 1.43570 1.43590 1.44676
14988	Alpha virt. eigenvalues -- 1.46696 1.50527 1.53041 1.56572 1.60673
14989	Alpha virt. eigenvalues -- 1.69202 1.69469 1.77137 1.78400 1.84139
14990	Alpha virt. eigenvalues -- 1.85235 1.89555 1.90916 1.93490 1.98702
14991	Alpha virt. eigenvalues -- 2.00097 2.01367 2.02855 2.07391 2.10254
14992	Alpha virt. eigenvalues -- 2.13784 2.14899 2.16312 2.19498 2.22357
14993	Alpha virt. eigenvalues -- 2.23445 2.26244 2.27774 2.29625 2.30440
14994	Alpha virt. eigenvalues -- 2.32092 2.33700 2.37207 2.37928 2.41705
14995	Alpha virt. eigenvalues -- 2.42277 2.43342 2.47499 2.48450 2.49790
14996	Alpha virt. eigenvalues -- 2.50349 2.53941 2.55922 2.56815 2.57518
14997	Alpha virt. eigenvalues -- 2.61953 2.62964 2.64280 2.67979 2.69134
14998	Alpha virt. eigenvalues -- 2.70527 2.71432 2.74482 2.80086 2.80276
14999	Alpha virt. eigenvalues -- 2.80981 2.82375 2.82412 2.84983 2.88242
15000	Alpha virt. eigenvalues -- 2.88460 2.90507 2.92209 2.92470 2.93770
15001	Alpha virt. eigenvalues -- 2.94491 2.98332 3.00789 3.01264 3.04819
15002	Alpha virt. eigenvalues -- 3.07177 3.08439 3.09199 3.13120 3.14229
15003	Alpha virt. eigenvalues -- 3.14879 3.19048 3.19844 3.21862 3.25255
15004	Alpha virt. eigenvalues -- 3.25781 3.28232 3.31123 3.31308 3.33508
15005	Alpha virt. eigenvalues -- 3.35539 3.38830 3.39224 3.39757 3.45766
15006	Alpha virt. eigenvalues -- 3.46755 3.51114 3.52216 3.52491 3.53870
15007	Alpha virt. eigenvalues -- 3.58238 3.63223 3.69796 3.73602 3.77756
15008	Alpha virt. eigenvalues -- 3.78471 3.79315 3.84772 3.85791 3.88993
15009	Alpha virt. eigenvalues -- 3.95794 3.96359 3.99874 4.03287 4.07527
15010	Alpha virt. eigenvalues -- 4.11746 4.14836 4.16697 4.28766 4.28780
15011	Alpha virt. eigenvalues -- 4.31278 4.37435 4.39367 4.45816 4.52960
15012	Alpha virt. eigenvalues -- 4.70291 5.03266 5.07656 5.16252 5.33837
15013	Alpha virt. eigenvalues -- 5.38647 5.40965 5.48782 5.57067 5.70934
15014	Alpha virt. eigenvalues -- 5.73235 5.80058 5.80361 5.80949 5.81559
15015	Alpha virt. eigenvalues -- 5.82523 5.85112 5.88921 5.91317 5.93076
15016	Alpha virt. eigenvalues -- 5.93161 5.96370 6.00021 6.06187 6.10678
15017	Alpha virt. eigenvalues -- 6.15157 6.15375 6.19062 6.21922 6.23252
15018	Alpha virt. eigenvalues -- 6.24861 6.29934 6.32214 6.34865 6.36065
15019	Alpha virt. eigenvalues -- 6.43356 6.48336 6.49753 6.52782 6.54506
15020	Alpha virt. eigenvalues -- 6.58293 6.58761 6.60956 6.65798 6.71063
15021	Alpha virt. eigenvalues -- 6.71887 6.77223 6.83509 6.85565 6.86087
15022	Alpha virt. eigenvalues -- 6.91098 6.94022 6.97616 7.05589 7.06583
15023	Alpha virt. eigenvalues -- 7.11314 7.14598 7.16820 7.22622 7.23989
15024	Alpha virt. eigenvalues -- 7.24431 7.32227 7.35395 7.36185 7.44258
15025	Alpha virt. eigenvalues -- 7.44607 7.47115 7.47591 7.49944 7.56283
15026	Alpha virt. eigenvalues -- 7.57390 7.59794 7.60045 7.64544 7.73853
15027	Alpha virt. eigenvalues -- 7.74805 7.76589 7.76831 7.78571 7.84352
15028	Alpha virt. eigenvalues -- 7.91611 7.92189 7.94233 7.96712 8.00751
15029	Alpha virt. eigenvalues -- 8.00953 8.01223 8.03282 8.04972 8.06692
15030	Alpha virt. eigenvalues -- 8.07140 8.09260 8.13792 8.15591 8.19691
15031	Alpha virt. eigenvalues -- 8.20258 8.23125 8.23809 8.27175 8.29334
15032	Alpha virt. eigenvalues -- 8.31768 8.33724 8.38078 8.41206 8.42478
15033	Alpha virt. eigenvalues -- 8.44808 8.45073 8.50533 8.52059 8.54645
15034	Alpha virt. eigenvalues -- 8.55817 8.59028 8.61278 8.66958 8.69535
15035	Alpha virt. eigenvalues -- 8.70360 8.76555 8.82676 8.84033 8.85882
15036	Alpha virt. eigenvalues -- 8.86701 8.87395 8.88643 8.88735 8.93049
15037	Alpha virt. eigenvalues -- 8.95768 8.96281 9.01054 9.07666 9.09058
15038	Alpha virt. eigenvalues -- 9.14341 9.15180 9.35814 9.39972 9.42861
15039	Alpha virt. eigenvalues -- 9.52918 9.65725 9.68979 9.70135 9.75934
15040	Alpha virt. eigenvalues -- 9.78060 9.85604 9.87020 9.93034 9.93360
15041	Alpha virt. eigenvalues -- 10.03019 10.05126 10.22983 10.36720 10.40518
15042	Alpha virt. eigenvalues -- 10.45997 10.52959 10.65549 10.70893 10.92082
15043	Alpha virt. eigenvalues -- 11.27407 11.39682 11.67728 11.77339 11.77681
15044	Alpha virt. eigenvalues -- 11.91644 12.03074 12.16832 13.26525 14.64363
15045	Alpha virt. eigenvalues -- 15.14963 24.72491 28.74022 28.99919 29.10846
15046	Alpha virt. eigenvalues -- 29.17002 38.27835 84.14554 148.06286 197.59537
15047	Alpha virt. eigenvalues -- 451.16166
15048	Condensed to atoms (all electrons):
15049	1 2 3 4 5 6
15050	1 S 15.603778 0.316417 0.353839 -0.005099 -0.000548 -0.000548
15051	2 H 0.316417 0.493499 -0.008783 0.058331 -0.005622 -0.005622
15052	3 H 0.353839 -0.008783 0.593906 0.006108 -0.000174 -0.000174
15053	4 N -0.005099 0.058331 0.006108 6.654000 0.298638 0.298638
15054	5 H -0.000548 -0.005622 -0.000174 0.298638 0.577502 0.006728
15055	6 H -0.000548 -0.005622 -0.000174 0.298638 0.006728 0.577502
15056	7 C 0.003494 -0.012544 -0.001026 0.270512 -0.041742 -0.041742
15057	8 H 0.000275 0.001958 0.000023 -0.054402 0.002597 0.002597
15058	9 H 0.001040 -0.000143 0.000069 -0.054024 -0.013861 -0.001220
15059	10 H 0.001040 -0.000143 0.000069 -0.054024 -0.001220 -0.013861
15060	7 8 9 10
15061	1 S 0.003494 0.000275 0.001040 0.001040
15062	2 H -0.012544 0.001958 -0.000143 -0.000143
15063	3 H -0.001026 0.000023 0.000069 0.000069
15064	4 N 0.270512 -0.054402 -0.054024 -0.054024
15065	5 H -0.041742 0.002597 -0.013861 -0.001220
15066	6 H -0.041742 0.002597 -0.001220 -0.013861
15067	7 C 4.613519 0.396562 0.415807 0.415807
15068	8 H 0.396562 0.645975 -0.016599 -0.016599
15069	9 H 0.415807 -0.016599 0.632852 -0.013520
15070	10 H 0.415807 -0.016599 -0.013520 0.632852
15071	Mulliken charges:
15072	1
15073	1 S -0.273688
15074	2 H 0.162652
15075	3 H 0.056143
15076	4 N -0.418678
15077	5 H 0.177703
15078	6 H 0.177703
15079	7 C -0.018647
15080	8 H 0.037613
15081	9 H 0.049600
15082	10 H 0.049600
15083	Sum of Mulliken charges = -0.00000
15084	Mulliken charges with hydrogens summed into heavy atoms:
15085	1
15086	1 S -0.054893
15087	4 N -0.063272
15088	7 C 0.118166
15089	APT charges:
15090	1
15091	1 S -0.270141
15092	2 H 0.275524
15093	3 H 0.036201
15094	4 N -0.507042
15095	5 H 0.123700
15096	6 H 0.123700
15097	7 C 0.303643
15098	8 H -0.068863
15099	9 H -0.008361
15100	10 H -0.008361
15101	Sum of APT charges = 0.00000
15102	APT charges with hydrogens summed into heavy atoms:
15103	1
15104	1 S 0.041584
15105	4 N -0.259643
15106	7 C 0.218059
15107	Electronic spatial extent (au): <R**2>= 547.7248
15108	Charge= -0.0000 electrons
15109	Dipole moment (field-independent basis, Debye):
15110	X= 2.5579 Y= -1.6293 Z= -0.0000 Tot= 3.0328
15111	Quadrupole moment (field-independent basis, Debye-Ang):
15112	XX= -27.3986 YY= -26.1714 ZZ= -29.5869
15113	XY= 0.2604 XZ= -0.0000 YZ= -0.0000
15114	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
15115	XX= 0.3204 YY= 1.5475 ZZ= -1.8679
15116	XY= 0.2604 XZ= -0.0000 YZ= -0.0000
15117	Octapole moment (field-independent basis, Debye-Ang**2):
15118	XXX= 15.4213 YYY= 6.1028 ZZZ= -0.0000 XYY= 2.8026
15119	XXY= -5.7015 XXZ= -0.0000 XZZ= 6.7047 YZZ= -5.3858
15120	YYZ= -0.0000 XYZ= 0.0000
15121	Hexadecapole moment (field-independent basis, Debye-Ang**3):
15122	XXXX= -243.0308 YYYY= -422.5538 ZZZZ= -51.2667 XXXY= 115.9526
15123	XXXZ= 0.0000 YYYX= 113.7491 YYYZ= -0.0000 ZZZX= 0.0000
15124	ZZZY= -0.0000 XXYY= -118.8145 XXZZ= -48.0679 YYZZ= -88.7149
15125	XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 41.4923
15126	N-N= 1.019933269459D+02 E-N=-1.376972850490D+03 KE= 4.941625103857D+02
15127	Exact polarizability: 54.107 -5.416 59.225 -0.000 0.000 48.395
15128	Approx polarizability: 74.060 -2.981 76.802 -0.000 0.000 67.624
15129	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
15130	-------------------------------------------------------------------
15131	Center Atomic Forces (Hartrees/Bohr)
15132	Number Number X Y Z
15133	-------------------------------------------------------------------
15134	1 16 0.000063420 -0.000046374 0.000000000
15135	2 1 -0.000076522 0.000058603 -0.000000000
15136	3 1 0.000003180 0.000002789 -0.000000000
15137	4 7 -0.000092118 -0.000123446 -0.000000000
15138	5 1 -0.000021459 -0.000002349 0.000031087
15139	6 1 -0.000021459 -0.000002349 -0.000031086
15140	7 6 0.000906626 -0.004422244 0.000000000
15141	8 1 -0.002859062 0.004832078 -0.000000000
15142	9 1 0.001048697 -0.000148354 -0.001346947
15143	10 1 0.001048697 -0.000148354 0.001346947
15144	-------------------------------------------------------------------
15145	Cartesian Forces: Max 0.004832078 RMS 0.001388231
15146	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
15147	Re-enter D2Numr: normal mode 20 step-up number 1
15148	Basis read from rwf: (5D, 7F)
15149	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
15150	18 alpha electrons 18 beta electrons
15151	nuclear repulsion energy 102.0979361360 Hartrees.
15152	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
15153	Integral buffers will be 131072 words long.
15154	Raffenetti 2 integral format.
15155	Two-electron integral symmetry is turned off.
15156	Nuclear repulsion after empirical dispersion term = 102.0937844884 Hartrees.
15157	One-electron integrals computed using PRISM.
15158	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
15159	NBsUse= 434 1.00D-06 EigRej= 8.01D-07 NBFU= 434
15160	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
15161	B after Tr= -0.000038 0.000191 0.000000
15162	Rot= 1.000000 -0.000000 0.000000 -0.000003 Ang= -0.00 deg.
15163	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
15164	Requested convergence on MAX density matrix=1.00D-06.
15165	Requested convergence on energy=1.00D-06.
15166	No special actions if energy rises.
15167	SCF Done: E(RB3LYP) = -495.361796706 A.U. after 7 cycles
15168	NFock= 7 Conv=0.74D-08 -V/T= 2.0023
15169	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
15170	Range of M.O.s used for correlation: 1 434
15171	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
15172	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
15173
15174	**** Warning!!: The largest alpha MO coefficient is 0.44349960D+02
15175
15176	Symmetrizing basis deriv contribution to polar:
15177	IMax=3 JMax=2 DiffMx= 0.00D+00
15178	G2DrvN: will do 11 centers at a time, making 1 passes.
15179	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
15180	End of G2Drv F.D. properties file 721 does not exist.
15181	End of G2Drv F.D. properties file 722 does not exist.
15182	End of G2Drv F.D. properties file 788 does not exist.
15183	IDoAtm=1111111111
15184	Differentiating once with respect to electric field.
15185	with respect to dipole field.
15186	Differentiating once with respect to nuclear coordinates.
15187	CalDSu exits because no D1Ps are significant.
15188	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
15189	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.25D+01 1.94D+00.
15190	AX will form 30 AO Fock derivatives at one time.
15191	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.87D-01.
15192	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.22D-01 6.61D-02.
15193	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.05D-04 4.22D-03.
15194	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.14D-06 1.43D-04.
15195	21 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-09 6.69D-06.
15196	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.79D-12 2.00D-07.
15197	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.61D-15 7.60D-09.
15198	InvSVY: IOpt=1 It= 1 EMax= 2.66D-15
15199	Solved reduced A of dimension 178 with 33 vectors.
15200	Isotropic polarizability for W= 0.000000 53.66 Bohr**3.
15201	End of Minotr F.D. properties file 721 does not exist.
15202	End of Minotr F.D. properties file 722 does not exist.
15203	End of Minotr F.D. properties file 788 does not exist.
15204
15205	**********************************************************************
15206
15207	Population analysis using the SCF density.
15208
15209	**********************************************************************
15210
15211	Alpha occ. eigenvalues -- -88.83202 -14.31878 -10.20020 -7.91454 -5.87741
15212	Alpha occ. eigenvalues -- -5.87435 -5.86954 -0.89674 -0.71711 -0.67963
15213	Alpha occ. eigenvalues -- -0.51278 -0.46443 -0.43176 -0.41202 -0.38745
15214	Alpha occ. eigenvalues -- -0.34803 -0.26220 -0.24361
15215	Alpha virt. eigenvalues -- -0.01347 0.01106 0.01264 0.03073 0.03133
15216	Alpha virt. eigenvalues -- 0.04485 0.05591 0.06010 0.08136 0.08581
15217	Alpha virt. eigenvalues -- 0.09868 0.09999 0.10682 0.11820 0.13138
15218	Alpha virt. eigenvalues -- 0.14275 0.14805 0.15008 0.16176 0.17408
15219	Alpha virt. eigenvalues -- 0.18805 0.19303 0.19666 0.20509 0.20924
15220	Alpha virt. eigenvalues -- 0.21667 0.22719 0.24179 0.25759 0.25851
15221	Alpha virt. eigenvalues -- 0.26412 0.26741 0.27606 0.28377 0.28819
15222	Alpha virt. eigenvalues -- 0.29378 0.30020 0.30769 0.31111 0.31620
15223	Alpha virt. eigenvalues -- 0.31977 0.33527 0.35111 0.35505 0.36154
15224	Alpha virt. eigenvalues -- 0.37207 0.37322 0.37482 0.38761 0.39710
15225	Alpha virt. eigenvalues -- 0.40384 0.41768 0.43687 0.45325 0.46111
15226	Alpha virt. eigenvalues -- 0.47220 0.47235 0.49464 0.50059 0.50801
15227	Alpha virt. eigenvalues -- 0.51886 0.53221 0.53828 0.56538 0.56931
15228	Alpha virt. eigenvalues -- 0.59981 0.61754 0.62923 0.65588 0.68960
15229	Alpha virt. eigenvalues -- 0.69530 0.69888 0.73505 0.77436 0.78031
15230	Alpha virt. eigenvalues -- 0.80367 0.80981 0.82236 0.83746 0.83760
15231	Alpha virt. eigenvalues -- 0.85221 0.85974 0.88656 0.90426 0.94588
15232	Alpha virt. eigenvalues -- 0.95373 0.96020 0.98576 0.98862 1.00135
15233	Alpha virt. eigenvalues -- 1.02866 1.05495 1.06041 1.06646 1.07970
15234	Alpha virt. eigenvalues -- 1.09221 1.09725 1.10678 1.13195 1.14569
15235	Alpha virt. eigenvalues -- 1.15475 1.16766 1.17011 1.18146 1.19556
15236	Alpha virt. eigenvalues -- 1.20655 1.22032 1.22587 1.25407 1.26164
15237	Alpha virt. eigenvalues -- 1.27924 1.31200 1.31462 1.32408 1.32480
15238	Alpha virt. eigenvalues -- 1.35552 1.37311 1.43686 1.43958 1.45021
15239	Alpha virt. eigenvalues -- 1.46715 1.50647 1.53350 1.56634 1.60944
15240	Alpha virt. eigenvalues -- 1.69381 1.69437 1.77130 1.78531 1.84278
15241	Alpha virt. eigenvalues -- 1.85140 1.89660 1.90911 1.93362 1.98711
15242	Alpha virt. eigenvalues -- 2.00195 2.01370 2.02867 2.07515 2.10409
15243	Alpha virt. eigenvalues -- 2.13807 2.15049 2.16532 2.19803 2.22545
15244	Alpha virt. eigenvalues -- 2.23736 2.26570 2.27831 2.29740 2.30527
15245	Alpha virt. eigenvalues -- 2.32399 2.33721 2.37279 2.38160 2.41760
15246	Alpha virt. eigenvalues -- 2.42335 2.43446 2.47721 2.48412 2.49852
15247	Alpha virt. eigenvalues -- 2.50254 2.54077 2.56126 2.57107 2.57777
15248	Alpha virt. eigenvalues -- 2.62136 2.63115 2.64478 2.68084 2.69210
15249	Alpha virt. eigenvalues -- 2.70551 2.71497 2.74779 2.80203 2.80554
15250	Alpha virt. eigenvalues -- 2.80886 2.82502 2.82584 2.85122 2.88446
15251	Alpha virt. eigenvalues -- 2.88619 2.90635 2.92030 2.92683 2.94390
15252	Alpha virt. eigenvalues -- 2.95087 2.98545 3.00954 3.01769 3.05302
15253	Alpha virt. eigenvalues -- 3.07291 3.08753 3.10107 3.13361 3.14351
15254	Alpha virt. eigenvalues -- 3.14994 3.19449 3.19909 3.22788 3.25677
15255	Alpha virt. eigenvalues -- 3.26183 3.28304 3.31396 3.32001 3.34307
15256	Alpha virt. eigenvalues -- 3.36320 3.38979 3.39721 3.40192 3.45874
15257	Alpha virt. eigenvalues -- 3.46850 3.51550 3.52414 3.53458 3.54341
15258	Alpha virt. eigenvalues -- 3.58339 3.63534 3.70094 3.73564 3.77824
15259	Alpha virt. eigenvalues -- 3.79341 3.79559 3.86223 3.88382 3.90179
15260	Alpha virt. eigenvalues -- 3.96584 3.96657 3.99954 4.04005 4.07559
15261	Alpha virt. eigenvalues -- 4.11853 4.14920 4.16914 4.29190 4.29579
15262	Alpha virt. eigenvalues -- 4.31471 4.37403 4.39390 4.46094 4.53239
15263	Alpha virt. eigenvalues -- 4.70385 5.03614 5.07481 5.16809 5.35517
15264	Alpha virt. eigenvalues -- 5.39726 5.41126 5.48914 5.57622 5.71044
15265	Alpha virt. eigenvalues -- 5.72904 5.80365 5.80912 5.81097 5.82560
15266	Alpha virt. eigenvalues -- 5.82991 5.85202 5.88938 5.91011 5.94099
15267	Alpha virt. eigenvalues -- 5.94377 5.97505 6.00950 6.07396 6.11722
15268	Alpha virt. eigenvalues -- 6.15851 6.17529 6.19625 6.22396 6.23295
15269	Alpha virt. eigenvalues -- 6.25117 6.31903 6.34636 6.37112 6.37531
15270	Alpha virt. eigenvalues -- 6.45494 6.48547 6.49856 6.53450 6.54667
15271	Alpha virt. eigenvalues -- 6.58641 6.60625 6.61085 6.66521 6.72339
15272	Alpha virt. eigenvalues -- 6.72440 6.77679 6.83327 6.85535 6.86102
15273	Alpha virt. eigenvalues -- 6.92803 6.94048 6.97724 7.06904 7.07200
15274	Alpha virt. eigenvalues -- 7.11951 7.14365 7.17415 7.22922 7.24543
15275	Alpha virt. eigenvalues -- 7.24558 7.32361 7.38031 7.38140 7.45419
15276	Alpha virt. eigenvalues -- 7.46768 7.48055 7.48741 7.51643 7.56391
15277	Alpha virt. eigenvalues -- 7.58379 7.60026 7.60562 7.65334 7.74154
15278	Alpha virt. eigenvalues -- 7.75225 7.76946 7.78189 7.79199 7.86216
15279	Alpha virt. eigenvalues -- 7.91784 7.92286 7.94516 7.96778 8.01075
15280	Alpha virt. eigenvalues -- 8.01133 8.02635 8.03412 8.05144 8.06679
15281	Alpha virt. eigenvalues -- 8.07265 8.09876 8.14059 8.17817 8.20289
15282	Alpha virt. eigenvalues -- 8.20479 8.23391 8.24097 8.28347 8.31213
15283	Alpha virt. eigenvalues -- 8.32626 8.35031 8.38442 8.41545 8.43348
15284	Alpha virt. eigenvalues -- 8.45902 8.47296 8.51166 8.52219 8.54895
15285	Alpha virt. eigenvalues -- 8.55983 8.59628 8.61327 8.67331 8.70441
15286	Alpha virt. eigenvalues -- 8.70928 8.76976 8.83168 8.84085 8.85963
15287	Alpha virt. eigenvalues -- 8.86781 8.88397 8.90882 8.90897 8.93274
15288	Alpha virt. eigenvalues -- 8.95801 8.97607 9.01151 9.09534 9.09814
15289	Alpha virt. eigenvalues -- 9.15145 9.16565 9.37471 9.40573 9.44389
15290	Alpha virt. eigenvalues -- 9.53384 9.66273 9.71861 9.73267 9.78347
15291	Alpha virt. eigenvalues -- 9.79230 9.92121 9.92286 9.94484 9.98354
15292	Alpha virt. eigenvalues -- 10.03699 10.10026 10.26538 10.40622 10.43228
15293	Alpha virt. eigenvalues -- 10.49554 10.59911 10.65657 10.71006 10.92362
15294	Alpha virt. eigenvalues -- 11.27524 11.39845 11.67634 11.77336 11.77502
15295	Alpha virt. eigenvalues -- 11.90824 12.01711 12.12915 13.35342 14.64393
15296	Alpha virt. eigenvalues -- 15.14926 24.72525 28.74035 29.04123 29.10921
15297	Alpha virt. eigenvalues -- 29.17031 38.28072 84.14587 148.11300 197.59789
15298	Alpha virt. eigenvalues -- 451.16215
15299	Condensed to atoms (all electrons):
15300	1 2 3 4 5 6
15301	1 S 15.603874 0.316341 0.353890 -0.005009 -0.000585 -0.000585
15302	2 H 0.316341 0.493221 -0.008807 0.057941 -0.005526 -0.005526
15303	3 H 0.353890 -0.008807 0.593951 0.006011 -0.000168 -0.000168
15304	4 N -0.005009 0.057941 0.006011 6.650207 0.301682 0.301682
15305	5 H -0.000585 -0.005526 -0.000168 0.301682 0.576101 0.005473
15306	6 H -0.000585 -0.005526 -0.000168 0.301682 0.005473 0.576101
15307	7 C 0.003529 -0.012460 -0.001016 0.272865 -0.041328 -0.041328
15308	8 H 0.000285 0.002037 0.000024 -0.054407 0.002705 0.002705
15309	9 H 0.001038 -0.000190 0.000077 -0.054453 -0.014100 -0.001270
15310	10 H 0.001038 -0.000190 0.000077 -0.054453 -0.001270 -0.014100
15311	7 8 9 10
15312	1 S 0.003529 0.000285 0.001038 0.001038
15313	2 H -0.012460 0.002037 -0.000190 -0.000190
15314	3 H -0.001016 0.000024 0.000077 0.000077
15315	4 N 0.272865 -0.054407 -0.054453 -0.054453
15316	5 H -0.041328 0.002705 -0.014100 -0.001270
15317	6 H -0.041328 0.002705 -0.001270 -0.014100
15318	7 C 4.608704 0.395251 0.416103 0.416103
15319	8 H 0.395251 0.647608 -0.017638 -0.017638
15320	9 H 0.416103 -0.017638 0.634170 -0.013698
15321	10 H 0.416103 -0.017638 -0.013698 0.634170
15322	Mulliken charges:
15323	1
15324	1 S -0.273818
15325	2 H 0.163160
15326	3 H 0.056129
15327	4 N -0.422067
15328	5 H 0.177015
15329	6 H 0.177015
15330	7 C -0.016424
15331	8 H 0.039069
15332	9 H 0.049961
15333	10 H 0.049961
15334	Sum of Mulliken charges = -0.00000
15335	Mulliken charges with hydrogens summed into heavy atoms:
15336	1
15337	1 S -0.054529
15338	4 N -0.068037
15339	7 C 0.122566
15340	APT charges:
15341	1
15342	1 S -0.270353
15343	2 H 0.275489
15344	3 H 0.036135
15345	4 N -0.502724
15346	5 H 0.122824
15347	6 H 0.122824
15348	7 C 0.291936
15349	8 H -0.062497
15350	9 H -0.006816
15351	10 H -0.006816
15352	Sum of APT charges = 0.00000
15353	APT charges with hydrogens summed into heavy atoms:
15354	1
15355	1 S 0.041271
15356	4 N -0.257077
15357	7 C 0.215806
15358	Electronic spatial extent (au): <R**2>= 547.2896
15359	Charge= -0.0000 electrons
15360	Dipole moment (field-independent basis, Debye):
15361	X= 2.5564 Y= -1.6550 Z= 0.0000 Tot= 3.0454
15362	Quadrupole moment (field-independent basis, Debye-Ang):
15363	XX= -27.4010 YY= -26.0517 ZZ= -29.5682
15364	XY= 0.2415 XZ= 0.0000 YZ= 0.0000
15365	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
15366	XX= 0.2726 YY= 1.6219 ZZ= -1.8946
15367	XY= 0.2415 XZ= 0.0000 YZ= 0.0000
15368	Octapole moment (field-independent basis, Debye-Ang**2):
15369	XXX= 15.4088 YYY= 5.5492 ZZZ= 0.0000 XYY= 2.9019
15370	XXY= -5.7721 XXZ= 0.0000 XZZ= 6.7300 YZZ= -5.4617
15371	YYZ= 0.0000 XYZ= -0.0000
15372	Hexadecapole moment (field-independent basis, Debye-Ang**3):
15373	XXXX= -243.0377 YYYY= -420.1100 ZZZZ= -51.1525 XXXY= 115.8028
15374	XXXZ= -0.0000 YYYX= 113.3231 YYYZ= 0.0000 ZZZX= -0.0000
15375	ZZZY= 0.0000 XXYY= -118.5290 XXZZ= -48.0258 YYZZ= -88.4222
15376	XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 41.3893
15377	N-N= 1.020937844884D+02 E-N=-1.377205709242D+03 KE= 4.942013324971D+02
15378	Exact polarizability: 53.970 -5.316 58.760 0.000 0.000 48.265
15379	Approx polarizability: 73.819 -2.855 76.244 0.000 -0.000 67.416
15380	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
15381	-------------------------------------------------------------------
15382	Center Atomic Forces (Hartrees/Bohr)
15383	Number Number X Y Z
15384	-------------------------------------------------------------------
15385	1 16 -0.000063163 0.000045635 -0.000000000
15386	2 1 0.000075679 -0.000058044 0.000000000
15387	3 1 -0.000002957 -0.000002331 0.000000000
15388	4 7 0.000091391 0.000116614 0.000000000
15389	5 1 0.000020964 0.000002676 -0.000030636
15390	6 1 0.000020964 0.000002676 0.000030636
15391	7 6 -0.001038897 0.004708739 -0.000000000
15392	8 1 0.003020841 -0.005116850 0.000000000
15393	9 1 -0.001062412 0.000150443 0.001366091
15394	10 1 -0.001062412 0.000150443 -0.001366091
15395	-------------------------------------------------------------------
15396	Cartesian Forces: Max 0.005116850 RMS 0.001467812
15397	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
15398	Re-enter D2Numr: normal mode 20 step-down number 1
15399	Basis read from rwf: (5D, 7F)
15400	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
15401	18 alpha electrons 18 beta electrons
15402	nuclear repulsion energy 102.0130921098 Hartrees.
15403	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
15404	Integral buffers will be 131072 words long.
15405	Raffenetti 2 integral format.
15406	Two-electron integral symmetry is turned off.
15407	Nuclear repulsion after empirical dispersion term = 102.0089338773 Hartrees.
15408	One-electron integrals computed using PRISM.
15409	NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436
15410	NBsUse= 434 1.00D-06 EigRej= 8.24D-07 NBFU= 434
15411	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
15412	B after Tr= -0.000226 0.000085 0.000000
15413	Rot= 1.000000 -0.000000 0.000000 0.000029 Ang= 0.00 deg.
15414	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
15415	Requested convergence on MAX density matrix=1.00D-06.
15416	Requested convergence on energy=1.00D-06.
15417	No special actions if energy rises.
15418	SCF Done: E(RB3LYP) = -495.361795320 A.U. after 7 cycles
15419	NFock= 7 Conv=0.63D-08 -V/T= 2.0024
15420	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
15421	Range of M.O.s used for correlation: 1 434
15422	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
15423	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
15424
15425	**** Warning!!: The largest alpha MO coefficient is 0.45168545D+02
15426
15427	Symmetrizing basis deriv contribution to polar:
15428	IMax=3 JMax=2 DiffMx= 0.00D+00
15429	G2DrvN: will do 11 centers at a time, making 1 passes.
15430	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
15431	End of G2Drv F.D. properties file 721 does not exist.
15432	End of G2Drv F.D. properties file 722 does not exist.
15433	End of G2Drv F.D. properties file 788 does not exist.
15434	IDoAtm=1111111111
15435	Differentiating once with respect to electric field.
15436	with respect to dipole field.
15437	Differentiating once with respect to nuclear coordinates.
15438	CalDSu exits because no D1Ps are significant.
15439	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
15440	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.92D+00.
15441	AX will form 30 AO Fock derivatives at one time.
15442	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.56D+00 6.90D-01.
15443	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.24D-01 6.62D-02.
15444	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.16D-04 4.25D-03.
15445	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.19D-06 1.49D-04.
15446	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.70D-09 7.07D-06.
15447	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.83D-12 2.01D-07.
15448	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-15 8.05D-09.
15449	InvSVY: IOpt=1 It= 1 EMax= 3.55D-15
15450	Solved reduced A of dimension 177 with 33 vectors.
15451	Isotropic polarizability for W= 0.000000 53.84 Bohr**3.
15452	End of Minotr F.D. properties file 721 does not exist.
15453	End of Minotr F.D. properties file 722 does not exist.
15454	End of Minotr F.D. properties file 788 does not exist.
15455
15456	**********************************************************************
15457
15458	Population analysis using the SCF density.
15459
15460	**********************************************************************
15461
15462	Alpha occ. eigenvalues -- -88.83206 -14.31912 -10.20275 -7.91457 -5.87745
15463	Alpha occ. eigenvalues -- -5.87439 -5.86958 -0.89690 -0.71712 -0.67775
15464	Alpha occ. eigenvalues -- -0.51258 -0.46414 -0.43152 -0.41143 -0.38592
15465	Alpha occ. eigenvalues -- -0.34803 -0.26229 -0.24364
15466	Alpha virt. eigenvalues -- -0.01360 0.01103 0.01245 0.03059 0.03131
15467	Alpha virt. eigenvalues -- 0.04477 0.05570 0.06004 0.08103 0.08519
15468	Alpha virt. eigenvalues -- 0.09859 0.09971 0.10671 0.11810 0.13135
15469	Alpha virt. eigenvalues -- 0.14223 0.14771 0.14927 0.16164 0.17399
15470	Alpha virt. eigenvalues -- 0.18779 0.19281 0.19665 0.20492 0.20913
15471	Alpha virt. eigenvalues -- 0.21660 0.22701 0.24155 0.25722 0.25764
15472	Alpha virt. eigenvalues -- 0.26404 0.26711 0.27568 0.28348 0.28745
15473	Alpha virt. eigenvalues -- 0.29366 0.29975 0.30709 0.31082 0.31595
15474	Alpha virt. eigenvalues -- 0.31949 0.33495 0.35089 0.35475 0.36140
15475	Alpha virt. eigenvalues -- 0.37186 0.37275 0.37478 0.38690 0.39668
15476	Alpha virt. eigenvalues -- 0.40420 0.41744 0.43683 0.45282 0.46009
15477	Alpha virt. eigenvalues -- 0.47133 0.47189 0.49487 0.50153 0.50788
15478	Alpha virt. eigenvalues -- 0.51872 0.53227 0.53853 0.56502 0.56930
15479	Alpha virt. eigenvalues -- 0.59938 0.61695 0.62904 0.65484 0.68728
15480	Alpha virt. eigenvalues -- 0.69402 0.69864 0.73517 0.77415 0.78043
15481	Alpha virt. eigenvalues -- 0.80349 0.80956 0.82210 0.83617 0.83723
15482	Alpha virt. eigenvalues -- 0.85067 0.85964 0.88673 0.90386 0.94620
15483	Alpha virt. eigenvalues -- 0.95485 0.95963 0.98562 0.98886 1.00179
15484	Alpha virt. eigenvalues -- 1.02786 1.05414 1.06032 1.06610 1.07964
15485	Alpha virt. eigenvalues -- 1.09221 1.09735 1.10684 1.13079 1.14550
15486	Alpha virt. eigenvalues -- 1.15465 1.16724 1.17002 1.18033 1.19422
15487	Alpha virt. eigenvalues -- 1.20643 1.22013 1.22573 1.25400 1.26277
15488	Alpha virt. eigenvalues -- 1.27897 1.31188 1.31449 1.32236 1.32342
15489	Alpha virt. eigenvalues -- 1.35563 1.37258 1.43287 1.43644 1.44564
15490	Alpha virt. eigenvalues -- 1.46694 1.50597 1.53220 1.56571 1.60792
15491	Alpha virt. eigenvalues -- 1.69187 1.69439 1.77141 1.78436 1.84210
15492	Alpha virt. eigenvalues -- 1.85080 1.89559 1.90943 1.93536 1.98633
15493	Alpha virt. eigenvalues -- 2.00234 2.01231 2.02774 2.07444 2.10314
15494	Alpha virt. eigenvalues -- 2.13805 2.14986 2.16375 2.19617 2.22181
15495	Alpha virt. eigenvalues -- 2.23420 2.26475 2.27713 2.29586 2.30438
15496	Alpha virt. eigenvalues -- 2.32244 2.33726 2.37171 2.38079 2.41694
15497	Alpha virt. eigenvalues -- 2.42319 2.43345 2.47604 2.48352 2.49922
15498	Alpha virt. eigenvalues -- 2.50241 2.54075 2.55929 2.56907 2.57597
15499	Alpha virt. eigenvalues -- 2.62015 2.63054 2.64385 2.68003 2.69294
15500	Alpha virt. eigenvalues -- 2.70576 2.71456 2.74529 2.80159 2.80397
15501	Alpha virt. eigenvalues -- 2.80902 2.82482 2.82482 2.85033 2.88220
15502	Alpha virt. eigenvalues -- 2.88452 2.90483 2.91911 2.92436 2.94035
15503	Alpha virt. eigenvalues -- 2.94402 2.98340 3.00692 3.01337 3.04864
15504	Alpha virt. eigenvalues -- 3.07214 3.08450 3.09449 3.12838 3.14259
15505	Alpha virt. eigenvalues -- 3.14837 3.19206 3.19832 3.22013 3.25292
15506	Alpha virt. eigenvalues -- 3.25995 3.28204 3.31313 3.31695 3.33392
15507	Alpha virt. eigenvalues -- 3.35826 3.38882 3.38945 3.39922 3.45763
15508	Alpha virt. eigenvalues -- 3.46770 3.51362 3.52056 3.52689 3.54194
15509	Alpha virt. eigenvalues -- 3.58203 3.63392 3.69704 3.73458 3.77798
15510	Alpha virt. eigenvalues -- 3.78553 3.78990 3.85310 3.86777 3.88906
15511	Alpha virt. eigenvalues -- 3.96199 3.96400 3.99906 4.03768 4.07524
15512	Alpha virt. eigenvalues -- 4.11666 4.14721 4.16530 4.28639 4.29142
15513	Alpha virt. eigenvalues -- 4.31364 4.37369 4.39370 4.45943 4.53052
15514	Alpha virt. eigenvalues -- 4.70239 5.03426 5.07478 5.16404 5.34036
15515	Alpha virt. eigenvalues -- 5.38606 5.41117 5.48890 5.56798 5.71353
15516	Alpha virt. eigenvalues -- 5.73096 5.79751 5.80708 5.80907 5.82358
15517	Alpha virt. eigenvalues -- 5.82532 5.85148 5.88968 5.91007 5.93244
15518	Alpha virt. eigenvalues -- 5.93267 5.96486 6.00252 6.06584 6.11252
15519	Alpha virt. eigenvalues -- 6.15506 6.15676 6.18935 6.22118 6.23257
15520	Alpha virt. eigenvalues -- 6.24119 6.28911 6.34904 6.35166 6.35580
15521	Alpha virt. eigenvalues -- 6.44501 6.48302 6.49651 6.52697 6.53906
15522	Alpha virt. eigenvalues -- 6.58327 6.59130 6.60779 6.66099 6.71673
15523	Alpha virt. eigenvalues -- 6.71750 6.77395 6.83495 6.85475 6.86095
15524	Alpha virt. eigenvalues -- 6.91306 6.94037 6.97630 7.05795 7.06823
15525	Alpha virt. eigenvalues -- 7.11856 7.14340 7.16817 7.22492 7.24019
15526	Alpha virt. eigenvalues -- 7.24151 7.32096 7.36216 7.36888 7.44385
15527	Alpha virt. eigenvalues -- 7.44739 7.47461 7.47655 7.50210 7.56319
15528	Alpha virt. eigenvalues -- 7.57857 7.59879 7.60078 7.64125 7.74061
15529	Alpha virt. eigenvalues -- 7.74656 7.76536 7.77107 7.79049 7.84858
15530	Alpha virt. eigenvalues -- 7.91547 7.92161 7.94388 7.96699 8.00685
15531	Alpha virt. eigenvalues -- 8.01127 8.02012 8.03374 8.05070 8.06215
15532	Alpha virt. eigenvalues -- 8.07132 8.09379 8.13884 8.15731 8.19450
15533	Alpha virt. eigenvalues -- 8.20200 8.23142 8.24063 8.26831 8.30761
15534	Alpha virt. eigenvalues -- 8.31568 8.33810 8.38229 8.41104 8.42584
15535	Alpha virt. eigenvalues -- 8.44628 8.46230 8.50638 8.52050 8.54529
15536	Alpha virt. eigenvalues -- 8.55833 8.58721 8.61283 8.67145 8.69322
15537	Alpha virt. eigenvalues -- 8.70643 8.76894 8.82449 8.84055 8.85912
15538	Alpha virt. eigenvalues -- 8.86709 8.87872 8.89147 8.89816 8.93117
15539	Alpha virt. eigenvalues -- 8.95815 8.96091 9.01122 9.07692 9.09207
15540	Alpha virt. eigenvalues -- 9.14354 9.15773 9.36547 9.39954 9.42329
15541	Alpha virt. eigenvalues -- 9.53056 9.65699 9.70046 9.70401 9.76931
15542	Alpha virt. eigenvalues -- 9.77871 9.86937 9.88143 9.93507 9.93557
15543	Alpha virt. eigenvalues -- 10.02967 10.05565 10.25121 10.39077 10.40580
15544	Alpha virt. eigenvalues -- 10.43780 10.54926 10.65439 10.70948 10.92017
15545	Alpha virt. eigenvalues -- 11.27297 11.39624 11.67512 11.77248 11.77524
15546	Alpha virt. eigenvalues -- 11.92040 12.04239 12.15168 13.28199 14.64336
15547	Alpha virt. eigenvalues -- 15.14763 24.72508 28.74032 29.00708 29.10869
15548	Alpha virt. eigenvalues -- 29.17017 38.27797 84.14570 148.07205 197.59484
15549	Alpha virt. eigenvalues -- 451.16188
15550	Condensed to atoms (all electrons):
15551	1 2 3 4 5 6
15552	1 S 15.603599 0.316420 0.353873 -0.005031 -0.000588 -0.000588
15553	2 H 0.316420 0.493380 -0.008828 0.058186 -0.005544 -0.005544
15554	3 H 0.353873 -0.008828 0.593964 0.006035 -0.000166 -0.000166
15555	4 N -0.005031 0.058186 0.006035 6.650783 0.300769 0.300769
15556	5 H -0.000588 -0.005544 -0.000166 0.300769 0.576843 0.005795
15557	6 H -0.000588 -0.005544 -0.000166 0.300769 0.005795 0.576843
15558	7 C 0.003556 -0.012562 -0.001021 0.270781 -0.042035 -0.042035
15559	8 H 0.000281 0.002013 0.000023 -0.054269 0.002787 0.002787
15560	9 H 0.001039 -0.000169 0.000073 -0.054182 -0.013978 -0.001282
15561	10 H 0.001039 -0.000169 0.000073 -0.054182 -0.001282 -0.013978
15562	7 8 9 10
15563	1 S 0.003556 0.000281 0.001039 0.001039
15564	2 H -0.012562 0.002013 -0.000169 -0.000169
15565	3 H -0.001021 0.000023 0.000073 0.000073
15566	4 N 0.270781 -0.054269 -0.054182 -0.054182
15567	5 H -0.042035 0.002787 -0.013978 -0.001282
15568	6 H -0.042035 0.002787 -0.001282 -0.013978
15569	7 C 4.613224 0.395278 0.416351 0.416351
15570	8 H 0.395278 0.645946 -0.016910 -0.016910
15571	9 H 0.416351 -0.016910 0.633056 -0.013203
15572	10 H 0.416351 -0.016910 -0.013203 0.633056
15573	Mulliken charges:
15574	1
15575	1 S -0.273599
15576	2 H 0.162819
15577	3 H 0.056141
15578	4 N -0.419659
15579	5 H 0.177400
15580	6 H 0.177400
15581	7 C -0.017886
15582	8 H 0.038973
15583	9 H 0.049206
15584	10 H 0.049206
15585	Sum of Mulliken charges = -0.00000
15586	Mulliken charges with hydrogens summed into heavy atoms:
15587	1
15588	1 S -0.054640
15589	4 N -0.064859
15590	7 C 0.119499
15591	APT charges:
15592	1
15593	1 S -0.269997
15594	2 H 0.275161
15595	3 H 0.036172
15596	4 N -0.504896
15597	5 H 0.123145
15598	6 H 0.123145
15599	7 C 0.299338
15600	8 H -0.064664
15601	9 H -0.008701
15602	10 H -0.008701
15603	Sum of APT charges = 0.00000
15604	APT charges with hydrogens summed into heavy atoms:
15605	1
15606	1 S 0.041336
15607	4 N -0.258607
15608	7 C 0.217272
15609	Electronic spatial extent (au): <R**2>= 547.5391
15610	Charge= -0.0000 electrons
15611	Dipole moment (field-independent basis, Debye):
15612	X= 2.5642 Y= -1.6450 Z= 0.0000 Tot= 3.0465
15613	Quadrupole moment (field-independent basis, Debye-Ang):
15614	XX= -27.3999 YY= -26.1032 ZZ= -29.5846
15615	XY= 0.2336 XZ= 0.0000 YZ= 0.0000
15616	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
15617	XX= 0.2960 YY= 1.5927 ZZ= -1.8887
15618	XY= 0.2336 XZ= 0.0000 YZ= 0.0000
15619	Octapole moment (field-independent basis, Debye-Ang**2):
15620	XXX= 15.4444 YYY= 5.7764 ZZZ= 0.0000 XYY= 2.9107
15621	XXY= -5.7414 XXZ= 0.0000 XZZ= 6.7193 YZZ= -5.4133
15622	YYZ= 0.0000 XYZ= 0.0000
15623	Hexadecapole moment (field-independent basis, Debye-Ang**3):
15624	XXXX= -243.0397 YYYY= -421.0640 ZZZZ= -51.3625 XXXY= 115.7915
15625	XXXZ= -0.0000 YYYX= 113.3208 YYYZ= 0.0000 ZZZX= -0.0000
15626	ZZZY= 0.0000 XXYY= -118.6327 XXZZ= -48.0691 YYZZ= -88.6007
15627	XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4296
15628	N-N= 1.020089338773D+02 E-N=-1.377011123460D+03 KE= 4.941687863660D+02
15629	Exact polarizability: 54.122 -5.328 58.936 -0.000 0.000 48.459
15630	Approx polarizability: 74.070 -2.879 76.461 0.000 0.000 67.731
15631	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
15632	-------------------------------------------------------------------
15633	Center Atomic Forces (Hartrees/Bohr)
15634	Number Number X Y Z
15635	-------------------------------------------------------------------
15636	1 16 0.000022197 -0.000019360 -0.000000000
15637	2 1 -0.000024570 0.000007159 0.000000000
15638	3 1 0.000002339 0.000005139 0.000000000
15639	4 7 0.000127601 -0.000022230 0.000000000
15640	5 1 -0.000053468 0.000007644 -0.000080295
15641	6 1 -0.000053468 0.000007644 0.000080295
15642	7 6 -0.005937026 0.002281275 0.000000000
15643	8 1 0.001153383 -0.002037917 0.000000000
15644	9 1 0.002381506 -0.000114676 -0.003450576
15645	10 1 0.002381506 -0.000114676 0.003450576
15646	-------------------------------------------------------------------
15647	Cartesian Forces: Max 0.005937026 RMS 0.001644742
15648	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
15649	Re-enter D2Numr: normal mode 21 step-up number 1
15650	Basis read from rwf: (5D, 7F)
15651	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
15652	18 alpha electrons 18 beta electrons
15653	nuclear repulsion energy 102.0823041141 Hartrees.
15654	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
15655	Integral buffers will be 131072 words long.
15656	Raffenetti 2 integral format.
15657	Two-electron integral symmetry is turned off.
15658	Nuclear repulsion after empirical dispersion term = 102.0781499022 Hartrees.
15659	One-electron integrals computed using PRISM.
15660	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
15661	NBsUse= 434 1.00D-06 EigRej= 8.34D-07 NBFU= 434
15662	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
15663	B after Tr= 0.000226 -0.000085 -0.000000
15664	Rot= 1.000000 0.000000 -0.000000 -0.000029 Ang= -0.00 deg.
15665	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
15666	Requested convergence on MAX density matrix=1.00D-06.
15667	Requested convergence on energy=1.00D-06.
15668	No special actions if energy rises.
15669	SCF Done: E(RB3LYP) = -495.361794034 A.U. after 7 cycles
15670	NFock= 7 Conv=0.63D-08 -V/T= 2.0024
15671	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
15672	Range of M.O.s used for correlation: 1 434
15673	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
15674	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
15675
15676	**** Warning!!: The largest alpha MO coefficient is 0.44610482D+02
15677
15678	Symmetrizing basis deriv contribution to polar:
15679	IMax=3 JMax=2 DiffMx= 0.00D+00
15680	G2DrvN: will do 11 centers at a time, making 1 passes.
15681	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
15682	End of G2Drv F.D. properties file 721 does not exist.
15683	End of G2Drv F.D. properties file 722 does not exist.
15684	End of G2Drv F.D. properties file 788 does not exist.
15685	IDoAtm=1111111111
15686	Differentiating once with respect to electric field.
15687	with respect to dipole field.
15688	Differentiating once with respect to nuclear coordinates.
15689	CalDSu exits because no D1Ps are significant.
15690	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
15691	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.28D+01 1.86D+00.
15692	AX will form 30 AO Fock derivatives at one time.
15693	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.86D-01.
15694	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.22D-01 6.64D-02.
15695	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.03D-04 4.25D-03.
15696	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.13D-06 1.44D-04.
15697	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.67D-09 6.58D-06.
15698	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 1.99D-07.
15699	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.55D-09.
15700	InvSVY: IOpt=1 It= 1 EMax= 9.99D-16
15701	Solved reduced A of dimension 177 with 33 vectors.
15702	Isotropic polarizability for W= 0.000000 53.73 Bohr**3.
15703	End of Minotr F.D. properties file 721 does not exist.
15704	End of Minotr F.D. properties file 722 does not exist.
15705	End of Minotr F.D. properties file 788 does not exist.
15706
15707	**********************************************************************
15708
15709	Population analysis using the SCF density.
15710
15711	**********************************************************************
15712
15713	Alpha occ. eigenvalues -- -88.83210 -14.31889 -10.20077 -7.91462 -5.87749
15714	Alpha occ. eigenvalues -- -5.87443 -5.86962 -0.89685 -0.71718 -0.67941
15715	Alpha occ. eigenvalues -- -0.51313 -0.46306 -0.43203 -0.41173 -0.38833
15716	Alpha occ. eigenvalues -- -0.34806 -0.26207 -0.24369
15717	Alpha virt. eigenvalues -- -0.01351 0.01103 0.01257 0.03074 0.03128
15718	Alpha virt. eigenvalues -- 0.04475 0.05578 0.06008 0.08144 0.08608
15719	Alpha virt. eigenvalues -- 0.09859 0.09944 0.10668 0.11819 0.13125
15720	Alpha virt. eigenvalues -- 0.14283 0.14748 0.15033 0.16175 0.17411
15721	Alpha virt. eigenvalues -- 0.18810 0.19304 0.19662 0.20495 0.20926
15722	Alpha virt. eigenvalues -- 0.21660 0.22710 0.24163 0.25734 0.25875
15723	Alpha virt. eigenvalues -- 0.26402 0.26739 0.27617 0.28349 0.28704
15724	Alpha virt. eigenvalues -- 0.29356 0.30036 0.30766 0.31126 0.31619
15725	Alpha virt. eigenvalues -- 0.31966 0.33517 0.35093 0.35488 0.36130
15726	Alpha virt. eigenvalues -- 0.37204 0.37250 0.37515 0.38775 0.39667
15727	Alpha virt. eigenvalues -- 0.40372 0.41780 0.43682 0.45316 0.46155
15728	Alpha virt. eigenvalues -- 0.47169 0.47240 0.49518 0.50095 0.50794
15729	Alpha virt. eigenvalues -- 0.51881 0.53226 0.53809 0.56495 0.56893
15730	Alpha virt. eigenvalues -- 0.59949 0.61780 0.62968 0.65592 0.68895
15731	Alpha virt. eigenvalues -- 0.69483 0.69886 0.73490 0.77410 0.78020
15732	Alpha virt. eigenvalues -- 0.80375 0.80980 0.82223 0.83653 0.83741
15733	Alpha virt. eigenvalues -- 0.85273 0.85952 0.88719 0.90397 0.94578
15734	Alpha virt. eigenvalues -- 0.95348 0.96034 0.98580 0.98848 1.00117
15735	Alpha virt. eigenvalues -- 1.02942 1.05477 1.06013 1.06644 1.07956
15736	Alpha virt. eigenvalues -- 1.09223 1.09712 1.10672 1.13160 1.14554
15737	Alpha virt. eigenvalues -- 1.15416 1.16765 1.17088 1.18073 1.19638
15738	Alpha virt. eigenvalues -- 1.20641 1.21945 1.22557 1.25381 1.26134
15739	Alpha virt. eigenvalues -- 1.27912 1.31199 1.31411 1.32099 1.32392
15740	Alpha virt. eigenvalues -- 1.35615 1.37311 1.43610 1.44261 1.45137
15741	Alpha virt. eigenvalues -- 1.46722 1.50576 1.53164 1.56637 1.60820
15742	Alpha virt. eigenvalues -- 1.69400 1.69466 1.77127 1.78497 1.84206
15743	Alpha virt. eigenvalues -- 1.85296 1.89660 1.90881 1.93317 1.98776
15744	Alpha virt. eigenvalues -- 2.00071 2.01494 2.02947 2.07470 2.10351
15745	Alpha virt. eigenvalues -- 2.13782 2.14959 2.16464 2.19680 2.22724
15746	Alpha virt. eigenvalues -- 2.23762 2.26342 2.27887 2.29775 2.30534
15747	Alpha virt. eigenvalues -- 2.32241 2.33697 2.37317 2.38010 2.41774
15748	Alpha virt. eigenvalues -- 2.42292 2.43441 2.47612 2.48503 2.49728
15749	Alpha virt. eigenvalues -- 2.50364 2.53949 2.56117 2.57012 2.57706
15750	Alpha virt. eigenvalues -- 2.62065 2.63038 2.64372 2.68063 2.69041
15751	Alpha virt. eigenvalues -- 2.70506 2.71474 2.74731 2.80151 2.80422
15752	Alpha virt. eigenvalues -- 2.80967 2.82427 2.82470 2.85068 2.88467
15753	Alpha virt. eigenvalues -- 2.88623 2.90665 2.92338 2.92702 2.94472
15754	Alpha virt. eigenvalues -- 2.94814 2.98538 3.01041 3.01704 3.05289
15755	Alpha virt. eigenvalues -- 3.07254 3.08733 3.09817 3.13634 3.14316
15756	Alpha virt. eigenvalues -- 3.15041 3.19276 3.19922 3.22623 3.25647
15757	Alpha virt. eigenvalues -- 3.25987 3.28329 3.31390 3.31413 3.34417
15758	Alpha virt. eigenvalues -- 3.36026 3.38940 3.40013 3.40033 3.45891
15759	Alpha virt. eigenvalues -- 3.46831 3.51367 3.52567 3.53181 3.54014
15760	Alpha virt. eigenvalues -- 3.58378 3.63356 3.70157 3.73716 3.77782
15761	Alpha virt. eigenvalues -- 3.79255 3.79904 3.85683 3.87446 3.90292
15762	Alpha virt. eigenvalues -- 3.96054 3.96744 3.99925 4.03509 4.07560
15763	Alpha virt. eigenvalues -- 4.11918 4.15026 4.17076 4.29237 4.29342
15764	Alpha virt. eigenvalues -- 4.31365 4.37461 4.39388 4.45974 4.53141
15765	Alpha virt. eigenvalues -- 4.70448 5.03462 5.07657 5.16655 5.35319
15766	Alpha virt. eigenvalues -- 5.39815 5.40924 5.48824 5.57883 5.70633
15767	Alpha virt. eigenvalues -- 5.73027 5.80511 5.80527 5.81288 5.82281
15768	Alpha virt. eigenvalues -- 5.82561 5.85167 5.88913 5.91285 5.94028
15769	Alpha virt. eigenvalues -- 5.94152 5.97295 6.00716 6.07104 6.11204
15770	Alpha virt. eigenvalues -- 6.15488 6.17079 6.19738 6.22304 6.23285
15771	Alpha virt. eigenvalues -- 6.25698 6.32751 6.34287 6.34647 6.37890
15772	Alpha virt. eigenvalues -- 6.44423 6.48567 6.49924 6.53538 6.55281
15773	Alpha virt. eigenvalues -- 6.58559 6.60389 6.61312 6.66236 6.71675
15774	Alpha virt. eigenvalues -- 6.72733 6.77465 6.83323 6.85590 6.86093
15775	Alpha virt. eigenvalues -- 6.92618 6.94035 6.97712 7.06682 7.06960
15776	Alpha virt. eigenvalues -- 7.11471 7.14491 7.17431 7.23070 7.24561
15777	Alpha virt. eigenvalues -- 7.24807 7.32505 7.36731 7.38071 7.45158
15778	Alpha virt. eigenvalues -- 7.46725 7.47694 7.48547 7.51403 7.56364
15779	Alpha virt. eigenvalues -- 7.57910 7.59905 7.60484 7.65827 7.73920
15780	Alpha virt. eigenvalues -- 7.75436 7.77291 7.77534 7.78550 7.85864
15781	Alpha virt. eigenvalues -- 7.91843 7.92300 7.94349 7.96793 8.00960
15782	Alpha virt. eigenvalues -- 8.01172 8.01908 8.03326 8.05044 8.07121
15783	Alpha virt. eigenvalues -- 8.07267 8.09746 8.13969 8.17292 8.20520
15784	Alpha virt. eigenvalues -- 8.20852 8.23369 8.23874 8.28535 8.30101
15785	Alpha virt. eigenvalues -- 8.32952 8.34769 8.38205 8.41840 8.43116
15786	Alpha virt. eigenvalues -- 8.46038 8.46245 8.51044 8.52216 8.54968
15787	Alpha virt. eigenvalues -- 8.56050 8.60010 8.61296 8.67141 8.70580
15788	Alpha virt. eigenvalues -- 8.70651 8.76592 8.83353 8.84077 8.85939
15789	Alpha virt. eigenvalues -- 8.86782 8.88299 8.89774 8.90110 8.93197
15790	Alpha virt. eigenvalues -- 8.95752 8.97773 9.01080 9.09537 9.09652
15791	Alpha virt. eigenvalues -- 9.15105 9.15919 9.36730 9.40580 9.44883
15792	Alpha virt. eigenvalues -- 9.53236 9.66265 9.71087 9.73049 9.76921
15793	Alpha virt. eigenvalues -- 9.79625 9.89620 9.92070 9.93880 9.98271
15794	Alpha virt. eigenvalues -- 10.03599 10.09708 10.24893 10.40432 10.40695
15795	Alpha virt. eigenvalues -- 10.52002 10.57831 10.65782 10.70949 10.92422
15796	Alpha virt. eigenvalues -- 11.27635 11.39903 11.67870 11.77386 11.77717
15797	Alpha virt. eigenvalues -- 11.89826 12.00558 12.15190 13.33560 14.64420
15798	Alpha virt. eigenvalues -- 15.15126 24.72508 28.74025 29.03352 29.10888
15799	Alpha virt. eigenvalues -- 29.17016 38.28110 84.14571 148.10398 197.59842
15800	Alpha virt. eigenvalues -- 451.16193
15801	Condensed to atoms (all electrons):
15802	1 2 3 4 5 6
15803	1 S 15.604053 0.316340 0.353856 -0.005075 -0.000544 -0.000544
15804	2 H 0.316340 0.493345 -0.008762 0.058087 -0.005600 -0.005600
15805	3 H 0.353856 -0.008762 0.593893 0.006084 -0.000176 -0.000176
15806	4 N -0.005075 0.058087 0.006084 6.653398 0.299575 0.299575
15807	5 H -0.000544 -0.005600 -0.000176 0.299575 0.576728 0.006407
15808	6 H -0.000544 -0.005600 -0.000176 0.299575 0.006407 0.576728
15809	7 C 0.003468 -0.012449 -0.001021 0.272600 -0.041060 -0.041060
15810	8 H 0.000279 0.001982 0.000024 -0.054562 0.002523 0.002523
15811	9 H 0.001039 -0.000171 0.000073 -0.054295 -0.013979 -0.001206
15812	10 H 0.001039 -0.000171 0.000073 -0.054295 -0.001206 -0.013979
15813	7 8 9 10
15814	1 S 0.003468 0.000279 0.001039 0.001039
15815	2 H -0.012449 0.001982 -0.000171 -0.000171
15816	3 H -0.001021 0.000024 0.000073 0.000073
15817	4 N 0.272600 -0.054562 -0.054295 -0.054295
15818	5 H -0.041060 0.002523 -0.013979 -0.001206
15819	6 H -0.041060 0.002523 -0.001206 -0.013979
15820	7 C 4.609041 0.396536 0.415592 0.415592
15821	8 H 0.396536 0.647555 -0.017291 -0.017291
15822	9 H 0.415592 -0.017291 0.633931 -0.014057
15823	10 H 0.415592 -0.017291 -0.014057 0.633931
15824	Mulliken charges:
15825	1
15826	1 S -0.273910
15827	2 H 0.162999
15828	3 H 0.056131
15829	4 N -0.421094
15830	5 H 0.177331
15831	6 H 0.177331
15832	7 C -0.017240
15833	8 H 0.037724
15834	9 H 0.050364
15835	10 H 0.050364
15836	Sum of Mulliken charges = -0.00000
15837	Mulliken charges with hydrogens summed into heavy atoms:
15838	1
15839	1 S -0.054780
15840	4 N -0.066431
15841	7 C 0.121211
15842	APT charges:
15843	1
15844	1 S -0.270495
15845	2 H 0.275847
15846	3 H 0.036164
15847	4 N -0.504860
15848	5 H 0.123377
15849	6 H 0.123377
15850	7 C 0.296244
15851	8 H -0.066678
15852	9 H -0.006488
15853	10 H -0.006488
15854	Sum of APT charges = 0.00000
15855	APT charges with hydrogens summed into heavy atoms:
15856	1
15857	1 S 0.041516
15858	4 N -0.258105
15859	7 C 0.216589
15860	Electronic spatial extent (au): <R**2>= 547.4746
15861	Charge= -0.0000 electrons
15862	Dipole moment (field-independent basis, Debye):
15863	X= 2.5504 Y= -1.6395 Z= -0.0000 Tot= 3.0319
15864	Quadrupole moment (field-independent basis, Debye-Ang):
15865	XX= -27.3995 YY= -26.1191 ZZ= -29.5708
15866	XY= 0.2677 XZ= -0.0000 YZ= -0.0000
15867	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
15868	XX= 0.2969 YY= 1.5774 ZZ= -1.8743
15869	XY= 0.2677 XZ= -0.0000 YZ= -0.0000
15870	Octapole moment (field-independent basis, Debye-Ang**2):
15871	XXX= 15.3865 YYY= 5.8718 ZZZ= -0.0000 XYY= 2.7962
15872	XXY= -5.7332 XXZ= -0.0000 XZZ= 6.7154 YZZ= -5.4338
15873	YYZ= -0.0000 XYZ= -0.0000
15874	Hexadecapole moment (field-independent basis, Debye-Ang**3):
15875	XXXX= -243.0277 YYYY= -421.5841 ZZZZ= -51.0585 XXXY= 115.9612
15876	XXXZ= 0.0000 YYYX= 113.7431 YYYZ= -0.0000 ZZZX= 0.0000
15877	ZZZY= -0.0000 XXYY= -118.7073 XXZZ= -48.0246 YYZZ= -88.5370
15878	XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4515
15879	N-N= 1.020781499022D+02 E-N=-1.377167387179D+03 KE= 4.941950761404D+02
15880	Exact polarizability: 53.955 -5.403 59.046 0.000 0.000 48.203
15881	Approx polarizability: 73.810 -2.955 76.580 -0.000 -0.000 67.312
15882	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
15883	-------------------------------------------------------------------
15884	Center Atomic Forces (Hartrees/Bohr)
15885	Number Number X Y Z
15886	-------------------------------------------------------------------
15887	1 16 -0.000021968 0.000018604 0.000000000
15888	2 1 0.000023791 -0.000006704 -0.000000000
15889	3 1 -0.000002086 -0.000004673 -0.000000000
15890	4 7 -0.000130496 0.000017224 -0.000000000
15891	5 1 0.000052780 -0.000007511 0.000080986
15892	6 1 0.000052780 -0.000007511 -0.000080986
15893	7 6 0.006105136 -0.002227240 -0.000000000
15894	8 1 -0.001129340 0.001984690 -0.000000000
15895	9 1 -0.002475298 0.000116560 0.003590551
15896	10 1 -0.002475298 0.000116560 -0.003590551
15897	-------------------------------------------------------------------
15898	Cartesian Forces: Max 0.006105136 RMS 0.001688696
15899	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
15900	Re-enter D2Numr: normal mode 21 step-down number 1
15901	Basis read from rwf: (5D, 7F)
15902	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
15903	18 alpha electrons 18 beta electrons
15904	nuclear repulsion energy 102.0476924815 Hartrees.
15905	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
15906	Integral buffers will be 131072 words long.
15907	Raffenetti 2 integral format.
15908	Two-electron integral symmetry is turned off.
15909	Nuclear repulsion after empirical dispersion term = 102.0435362672 Hartrees.
15910	One-electron integrals computed using PRISM.
15911	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
15912	NBsUse= 434 1.00D-06 EigRej= 8.31D-07 NBFU= 434
15913	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
15914	B after Tr= 0.000000 -0.000000 0.000267
15915	Rot= 1.000000 0.000092 -0.000061 -0.000000 Ang= 0.01 deg.
15916	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
15917	Requested convergence on MAX density matrix=1.00D-06.
15918	Requested convergence on energy=1.00D-06.
15919	No special actions if energy rises.
15920	SCF Done: E(RB3LYP) = -495.361793321 A.U. after 6 cycles
15921	NFock= 6 Conv=0.84D-08 -V/T= 2.0024
15922	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
15923	Range of M.O.s used for correlation: 1 434
15924	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
15925	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
15926
15927	**** Warning!!: The largest alpha MO coefficient is 0.44542060D+02
15928
15929	Symmetrizing basis deriv contribution to polar:
15930	IMax=3 JMax=2 DiffMx= 0.00D+00
15931	G2DrvN: will do 11 centers at a time, making 1 passes.
15932	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
15933	End of G2Drv F.D. properties file 721 does not exist.
15934	End of G2Drv F.D. properties file 722 does not exist.
15935	End of G2Drv F.D. properties file 788 does not exist.
15936	IDoAtm=1111111111
15937	Differentiating once with respect to electric field.
15938	with respect to dipole field.
15939	Differentiating once with respect to nuclear coordinates.
15940	CalDSu exits because no D1Ps are significant.
15941	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
15942	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
15943	AX will form 30 AO Fock derivatives at one time.
15944	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01.
15945	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02.
15946	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03.
15947	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.15D-06 1.46D-04.
15948	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.82D-06.
15949	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 1.99D-07.
15950	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.81D-09.
15951	InvSVY: IOpt=1 It= 1 EMax= 8.88D-15
15952	Solved reduced A of dimension 177 with 33 vectors.
15953	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
15954	End of Minotr F.D. properties file 721 does not exist.
15955	End of Minotr F.D. properties file 722 does not exist.
15956	End of Minotr F.D. properties file 788 does not exist.
15957
15958	**********************************************************************
15959
15960	Population analysis using the SCF density.
15961
15962	**********************************************************************
15963
15964	Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20176 -7.91460 -5.87747
15965	Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89688 -0.71715 -0.67858
15966	Alpha occ. eigenvalues -- -0.51285 -0.46360 -0.43179 -0.41162 -0.38709
15967	Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366
15968	Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130
15969	Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08122 0.08565
15970	Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130
15971	Alpha virt. eigenvalues -- 0.14251 0.14758 0.14984 0.16170 0.17405
15972	Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20493 0.20920
15973	Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25725 0.25821
15974	Alpha virt. eigenvalues -- 0.26403 0.26724 0.27593 0.28350 0.28724
15975	Alpha virt. eigenvalues -- 0.29360 0.30006 0.30739 0.31103 0.31607
15976	Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36135
15977	Alpha virt. eigenvalues -- 0.37194 0.37263 0.37494 0.38735 0.39667
15978	Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45303 0.46082
15979	Alpha virt. eigenvalues -- 0.47135 0.47227 0.49502 0.50125 0.50792
15980	Alpha virt. eigenvalues -- 0.51876 0.53226 0.53831 0.56499 0.56911
15981	Alpha virt. eigenvalues -- 0.59943 0.61735 0.62938 0.65538 0.68813
15982	Alpha virt. eigenvalues -- 0.69442 0.69875 0.73503 0.77413 0.78031
15983	Alpha virt. eigenvalues -- 0.80363 0.80968 0.82216 0.83633 0.83733
15984	Alpha virt. eigenvalues -- 0.85171 0.85958 0.88697 0.90391 0.94598
15985	Alpha virt. eigenvalues -- 0.95419 0.95999 0.98570 0.98867 1.00148
15986	Alpha virt. eigenvalues -- 1.02865 1.05443 1.06022 1.06629 1.07960
15987	Alpha virt. eigenvalues -- 1.09221 1.09723 1.10678 1.13119 1.14551
15988	Alpha virt. eigenvalues -- 1.15439 1.16745 1.17043 1.18052 1.19529
15989	Alpha virt. eigenvalues -- 1.20642 1.21979 1.22566 1.25388 1.26205
15990	Alpha virt. eigenvalues -- 1.27907 1.31192 1.31433 1.32165 1.32369
15991	Alpha virt. eigenvalues -- 1.35590 1.37282 1.43550 1.43730 1.44976
15992	Alpha virt. eigenvalues -- 1.46706 1.50586 1.53192 1.56604 1.60805
15993	Alpha virt. eigenvalues -- 1.69294 1.69453 1.77133 1.78467 1.84200
15994	Alpha virt. eigenvalues -- 1.85196 1.89605 1.90915 1.93427 1.98700
15995	Alpha virt. eigenvalues -- 2.00153 2.01362 2.02867 2.07457 2.10332
15996	Alpha virt. eigenvalues -- 2.13795 2.14970 2.16423 2.19646 2.22447
15997	Alpha virt. eigenvalues -- 2.23595 2.26408 2.27794 2.29686 2.30484
15998	Alpha virt. eigenvalues -- 2.32246 2.33711 2.37239 2.38048 2.41729
15999	Alpha virt. eigenvalues -- 2.42308 2.43396 2.47609 2.48433 2.49820
16000	Alpha virt. eigenvalues -- 2.50302 2.54013 2.56025 2.56959 2.57651
16001	Alpha virt. eigenvalues -- 2.62043 2.63032 2.64385 2.68033 2.69169
16002	Alpha virt. eigenvalues -- 2.70538 2.71466 2.74628 2.80153 2.80407
16003	Alpha virt. eigenvalues -- 2.80938 2.82337 2.82598 2.85053 2.88326
16004	Alpha virt. eigenvalues -- 2.88561 2.90573 2.92108 2.92573 2.94399
16005	Alpha virt. eigenvalues -- 2.94466 2.98433 3.00865 3.01519 3.05083
16006	Alpha virt. eigenvalues -- 3.07233 3.08592 3.09621 3.13242 3.14286
16007	Alpha virt. eigenvalues -- 3.14938 3.19250 3.19880 3.22307 3.25468
16008	Alpha virt. eigenvalues -- 3.25995 3.28263 3.31346 3.31581 3.33829
16009	Alpha virt. eigenvalues -- 3.35954 3.38908 3.39481 3.39988 3.45826
16010	Alpha virt. eigenvalues -- 3.46802 3.51372 3.52301 3.52956 3.54109
16011	Alpha virt. eigenvalues -- 3.58290 3.63371 3.69934 3.73571 3.77789
16012	Alpha virt. eigenvalues -- 3.78900 3.79492 3.85433 3.87182 3.89571
16013	Alpha virt. eigenvalues -- 3.96210 3.96497 3.99916 4.03630 4.07543
16014	Alpha virt. eigenvalues -- 4.11789 4.14820 4.16866 4.28772 4.29401
16015	Alpha virt. eigenvalues -- 4.31370 4.37409 4.39381 4.45963 4.53099
16016	Alpha virt. eigenvalues -- 4.70343 5.03442 5.07567 5.16536 5.34651
16017	Alpha virt. eigenvalues -- 5.39261 5.40992 5.48854 5.57340 5.70977
16018	Alpha virt. eigenvalues -- 5.73074 5.80075 5.80678 5.81109 5.82289
16019	Alpha virt. eigenvalues -- 5.82553 5.85156 5.88939 5.91134 5.93461
16020	Alpha virt. eigenvalues -- 5.93862 5.96936 6.00487 6.06831 6.11196
16021	Alpha virt. eigenvalues -- 6.15479 6.16419 6.19262 6.22230 6.23271
16022	Alpha virt. eigenvalues -- 6.24871 6.30722 6.34687 6.35014 6.36691
16023	Alpha virt. eigenvalues -- 6.44445 6.48449 6.49797 6.53086 6.54616
16024	Alpha virt. eigenvalues -- 6.58439 6.59708 6.61129 6.66157 6.71631
16025	Alpha virt. eigenvalues -- 6.72292 6.77434 6.83423 6.85549 6.86094
16026	Alpha virt. eigenvalues -- 6.91973 6.94037 6.97670 7.06342 7.06762
16027	Alpha virt. eigenvalues -- 7.11661 7.14431 7.17093 7.22757 7.24103
16028	Alpha virt. eigenvalues -- 7.24712 7.32309 7.36645 7.37369 7.44760
16029	Alpha virt. eigenvalues -- 7.45617 7.47583 7.48154 7.50773 7.56345
16030	Alpha virt. eigenvalues -- 7.57884 7.59884 7.60336 7.64940 7.73984
16031	Alpha virt. eigenvalues -- 7.75075 7.76811 7.77363 7.78873 7.85343
16032	Alpha virt. eigenvalues -- 7.91691 7.92227 7.94375 7.96744 8.00875
16033	Alpha virt. eigenvalues -- 8.01086 8.01973 8.03348 8.05051 8.06683
16034	Alpha virt. eigenvalues -- 8.07209 8.09564 8.13919 8.16568 8.19821
16035	Alpha virt. eigenvalues -- 8.20440 8.23239 8.23971 8.27901 8.30421
16036	Alpha virt. eigenvalues -- 8.32103 8.34411 8.38235 8.41307 8.42989
16037	Alpha virt. eigenvalues -- 8.45456 8.46168 8.50856 8.52122 8.54775
16038	Alpha virt. eigenvalues -- 8.55910 8.59379 8.61293 8.67145 8.69996
16039	Alpha virt. eigenvalues -- 8.70613 8.76715 8.82919 8.84061 8.85924
16040	Alpha virt. eigenvalues -- 8.86748 8.88088 8.89527 8.89823 8.93158
16041	Alpha virt. eigenvalues -- 8.95785 8.96990 9.01103 9.08505 9.09505
16042	Alpha virt. eigenvalues -- 9.14705 9.15882 9.36628 9.40199 9.43675
16043	Alpha virt. eigenvalues -- 9.53150 9.66001 9.70262 9.72008 9.76968
16044	Alpha virt. eigenvalues -- 9.78657 9.87648 9.90513 9.93503 9.96263
16045	Alpha virt. eigenvalues -- 10.03367 10.07703 10.24905 10.39397 10.40589
16046	Alpha virt. eigenvalues -- 10.48072 10.56680 10.65628 10.70949 10.92220
16047	Alpha virt. eigenvalues -- 11.27466 11.39762 11.67685 11.77323 11.77611
16048	Alpha virt. eigenvalues -- 11.91130 12.02062 12.15343 13.30828 14.64378
16049	Alpha virt. eigenvalues -- 15.14945 24.72508 28.74028 29.02030 29.10877
16050	Alpha virt. eigenvalues -- 29.17017 38.27953 84.14571 148.08804 197.59662
16051	Alpha virt. eigenvalues -- 451.16191
16052	Condensed to atoms (all electrons):
16053	1 2 3 4 5 6
16054	1 S 15.603825 0.316380 0.353865 -0.005052 -0.000567 -0.000565
16055	2 H 0.316380 0.493363 -0.008795 0.058139 -0.005564 -0.005581
16056	3 H 0.353865 -0.008795 0.593928 0.006060 -0.000170 -0.000172
16057	4 N -0.005052 0.058139 0.006060 6.652088 0.300203 0.300149
16058	5 H -0.000567 -0.005564 -0.000170 0.300203 0.576505 0.006099
16059	6 H -0.000565 -0.005581 -0.000172 0.300149 0.006099 0.577050
16060	7 C 0.003510 -0.012504 -0.001021 0.271690 -0.041504 -0.041585
16061	8 H 0.000280 0.001997 0.000023 -0.054417 0.002728 0.002587
16062	9 H 0.001022 -0.000159 0.000073 -0.054259 -0.013982 -0.001279
16063	10 H 0.001056 -0.000179 0.000073 -0.054220 -0.001206 -0.013973
16064	7 8 9 10
16065	1 S 0.003510 0.000280 0.001022 0.001056
16066	2 H -0.012504 0.001997 -0.000159 -0.000179
16067	3 H -0.001021 0.000023 0.000073 0.000073
16068	4 N 0.271690 -0.054417 -0.054259 -0.054220
16069	5 H -0.041504 0.002728 -0.013982 -0.001206
16070	6 H -0.041585 0.002587 -0.001279 -0.013973
16071	7 C 4.611119 0.395922 0.416278 0.415657
16072	8 H 0.395922 0.646770 -0.016690 -0.017531
16073	9 H 0.416278 -0.016690 0.633564 -0.013606
16074	10 H 0.415657 -0.017531 -0.013606 0.633369
16075	Mulliken charges:
16076	1
16077	1 S -0.273753
16078	2 H 0.162901
16079	3 H 0.056136
16080	4 N -0.420381
16081	5 H 0.177457
16082	6 H 0.177272
16083	7 C -0.017562
16084	8 H 0.038331
16085	9 H 0.049039
16086	10 H 0.050560
16087	Sum of Mulliken charges = -0.00000
16088	Mulliken charges with hydrogens summed into heavy atoms:
16089	1
16090	1 S -0.054716
16091	4 N -0.065652
16092	7 C 0.120368
16093	APT charges:
16094	1
16095	1 S -0.270245
16096	2 H 0.275503
16097	3 H 0.036167
16098	4 N -0.504872
16099	5 H 0.123385
16100	6 H 0.123135
16101	7 C 0.297788
16102	8 H -0.065660
16103	9 H -0.008656
16104	10 H -0.006546
16105	Sum of APT charges = 0.00000
16106	APT charges with hydrogens summed into heavy atoms:
16107	1
16108	1 S 0.041425
16109	4 N -0.258351
16110	7 C 0.216926
16111	Electronic spatial extent (au): <R**2>= 547.5067
16112	Charge= -0.0000 electrons
16113	Dipole moment (field-independent basis, Debye):
16114	X= 2.5573 Y= -1.6423 Z= -0.0067 Tot= 3.0393
16115	Quadrupole moment (field-independent basis, Debye-Ang):
16116	XX= -27.3997 YY= -26.1109 ZZ= -29.5777
16117	XY= 0.2505 XZ= -0.0037 YZ= 0.0181
16118	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
16119	XX= 0.2964 YY= 1.5852 ZZ= -1.8816
16120	XY= 0.2505 XZ= -0.0037 YZ= 0.0181
16121	Octapole moment (field-independent basis, Debye-Ang**2):
16122	XXX= 15.4155 YYY= 5.8231 ZZZ= -0.0407 XYY= 2.8539
16123	XXY= -5.7374 XXZ= -0.0116 XZZ= 6.7175 YZZ= -5.4237
16124	YYZ= -0.0551 XYZ= 0.0086
16125	Hexadecapole moment (field-independent basis, Debye-Ang**3):
16126	XXXX= -243.0337 YYYY= -421.3202 ZZZZ= -51.2105 XXXY= 115.8760
16127	XXXZ= 0.0382 YYYX= 113.5305 YYYZ= 0.1879 ZZZX= 0.0206
16128	ZZZY= 0.0887 XXYY= -118.6697 XXZZ= -48.0469 YYZZ= -88.5686
16129	XXYZ= 0.0295 YYXZ= -0.0047 ZZXY= 41.4404
16130	N-N= 1.020435362672D+02 E-N=-1.377089254078D+03 KE= 4.941819402285D+02
16131	Exact polarizability: 54.039 -5.365 58.990 -0.092 -0.016 48.331
16132	Approx polarizability: 73.940 -2.917 76.520 -0.147 -0.001 67.522
16133	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
16134	-------------------------------------------------------------------
16135	Center Atomic Forces (Hartrees/Bohr)
16136	Number Number X Y Z
16137	-------------------------------------------------------------------
16138	1 16 0.000000105 -0.000000375 0.000002477
16139	2 1 -0.000000375 0.000000214 0.000004484
16140	3 1 0.000000128 0.000000251 -0.000002918
16141	4 7 -0.000001725 -0.000001846 -0.000229271
16142	5 1 0.000054786 -0.000040437 0.000091963
16143	6 1 -0.000055036 0.000040428 0.000091249
16144	7 6 0.000128636 -0.000005861 0.007313260
16145	8 1 -0.000000575 0.000000426 0.000153018
16146	9 1 0.002695879 -0.000208446 -0.003632596
16147	10 1 -0.002821822 0.000215645 -0.003791666
16148	-------------------------------------------------------------------
16149	Cartesian Forces: Max 0.007313260 RMS 0.001793463
16150	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
16151	Re-enter D2Numr: normal mode 22 step-up number 1
16152	Basis read from rwf: (5D, 7F)
16153	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
16154	18 alpha electrons 18 beta electrons
16155	nuclear repulsion energy 102.0476924811 Hartrees.
16156	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
16157	Integral buffers will be 131072 words long.
16158	Raffenetti 2 integral format.
16159	Two-electron integral symmetry is turned off.
16160	Nuclear repulsion after empirical dispersion term = 102.0435362668 Hartrees.
16161	One-electron integrals computed using PRISM.
16162	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
16163	NBsUse= 434 1.00D-06 EigRej= 8.31D-07 NBFU= 434
16164	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
16165	B after Tr= -0.000000 0.000000 -0.000267
16166	Rot= 1.000000 -0.000092 0.000061 -0.000000 Ang= -0.01 deg.
16167	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
16168	Requested convergence on MAX density matrix=1.00D-06.
16169	Requested convergence on energy=1.00D-06.
16170	No special actions if energy rises.
16171	SCF Done: E(RB3LYP) = -495.361793321 A.U. after 6 cycles
16172	NFock= 6 Conv=0.84D-08 -V/T= 2.0024
16173	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
16174	Range of M.O.s used for correlation: 1 434
16175	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
16176	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
16177
16178	**** Warning!!: The largest alpha MO coefficient is 0.44542060D+02
16179
16180	Symmetrizing basis deriv contribution to polar:
16181	IMax=3 JMax=2 DiffMx= 0.00D+00
16182	G2DrvN: will do 11 centers at a time, making 1 passes.
16183	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
16184	End of G2Drv F.D. properties file 721 does not exist.
16185	End of G2Drv F.D. properties file 722 does not exist.
16186	End of G2Drv F.D. properties file 788 does not exist.
16187	IDoAtm=1111111111
16188	Differentiating once with respect to electric field.
16189	with respect to dipole field.
16190	Differentiating once with respect to nuclear coordinates.
16191	CalDSu exits because no D1Ps are significant.
16192	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
16193	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
16194	AX will form 30 AO Fock derivatives at one time.
16195	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01.
16196	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02.
16197	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03.
16198	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.15D-06 1.46D-04.
16199	21 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.82D-06.
16200	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 1.94D-07.
16201	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.63D-15 7.47D-09.
16202	InvSVY: IOpt=1 It= 1 EMax= 6.22D-15
16203	Solved reduced A of dimension 178 with 33 vectors.
16204	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
16205	End of Minotr F.D. properties file 721 does not exist.
16206	End of Minotr F.D. properties file 722 does not exist.
16207	End of Minotr F.D. properties file 788 does not exist.
16208
16209	**********************************************************************
16210
16211	Population analysis using the SCF density.
16212
16213	**********************************************************************
16214
16215	Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20176 -7.91460 -5.87747
16216	Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89688 -0.71715 -0.67858
16217	Alpha occ. eigenvalues -- -0.51285 -0.46360 -0.43179 -0.41162 -0.38709
16218	Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366
16219	Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130
16220	Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08122 0.08565
16221	Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130
16222	Alpha virt. eigenvalues -- 0.14251 0.14758 0.14984 0.16170 0.17405
16223	Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20493 0.20920
16224	Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25725 0.25821
16225	Alpha virt. eigenvalues -- 0.26403 0.26724 0.27593 0.28350 0.28724
16226	Alpha virt. eigenvalues -- 0.29360 0.30006 0.30739 0.31103 0.31607
16227	Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36135
16228	Alpha virt. eigenvalues -- 0.37194 0.37263 0.37494 0.38735 0.39667
16229	Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45303 0.46082
16230	Alpha virt. eigenvalues -- 0.47135 0.47227 0.49502 0.50125 0.50792
16231	Alpha virt. eigenvalues -- 0.51876 0.53226 0.53831 0.56499 0.56911
16232	Alpha virt. eigenvalues -- 0.59943 0.61735 0.62938 0.65538 0.68813
16233	Alpha virt. eigenvalues -- 0.69442 0.69875 0.73503 0.77413 0.78031
16234	Alpha virt. eigenvalues -- 0.80363 0.80968 0.82216 0.83633 0.83733
16235	Alpha virt. eigenvalues -- 0.85171 0.85958 0.88697 0.90391 0.94598
16236	Alpha virt. eigenvalues -- 0.95419 0.95999 0.98570 0.98867 1.00148
16237	Alpha virt. eigenvalues -- 1.02865 1.05443 1.06022 1.06629 1.07960
16238	Alpha virt. eigenvalues -- 1.09221 1.09723 1.10678 1.13119 1.14551
16239	Alpha virt. eigenvalues -- 1.15439 1.16745 1.17043 1.18052 1.19529
16240	Alpha virt. eigenvalues -- 1.20642 1.21979 1.22566 1.25388 1.26205
16241	Alpha virt. eigenvalues -- 1.27907 1.31192 1.31433 1.32165 1.32369
16242	Alpha virt. eigenvalues -- 1.35590 1.37282 1.43550 1.43730 1.44976
16243	Alpha virt. eigenvalues -- 1.46706 1.50586 1.53192 1.56604 1.60805
16244	Alpha virt. eigenvalues -- 1.69294 1.69453 1.77133 1.78467 1.84200
16245	Alpha virt. eigenvalues -- 1.85196 1.89605 1.90915 1.93427 1.98700
16246	Alpha virt. eigenvalues -- 2.00153 2.01362 2.02867 2.07457 2.10332
16247	Alpha virt. eigenvalues -- 2.13795 2.14970 2.16423 2.19646 2.22447
16248	Alpha virt. eigenvalues -- 2.23595 2.26408 2.27794 2.29686 2.30484
16249	Alpha virt. eigenvalues -- 2.32246 2.33711 2.37239 2.38048 2.41729
16250	Alpha virt. eigenvalues -- 2.42308 2.43396 2.47609 2.48433 2.49820
16251	Alpha virt. eigenvalues -- 2.50302 2.54013 2.56025 2.56959 2.57651
16252	Alpha virt. eigenvalues -- 2.62043 2.63032 2.64385 2.68033 2.69169
16253	Alpha virt. eigenvalues -- 2.70538 2.71466 2.74628 2.80153 2.80407
16254	Alpha virt. eigenvalues -- 2.80938 2.82337 2.82598 2.85053 2.88326
16255	Alpha virt. eigenvalues -- 2.88561 2.90573 2.92108 2.92573 2.94399
16256	Alpha virt. eigenvalues -- 2.94466 2.98433 3.00865 3.01519 3.05083
16257	Alpha virt. eigenvalues -- 3.07233 3.08592 3.09621 3.13242 3.14286
16258	Alpha virt. eigenvalues -- 3.14938 3.19250 3.19880 3.22307 3.25468
16259	Alpha virt. eigenvalues -- 3.25995 3.28263 3.31346 3.31581 3.33829
16260	Alpha virt. eigenvalues -- 3.35954 3.38908 3.39481 3.39988 3.45826
16261	Alpha virt. eigenvalues -- 3.46802 3.51372 3.52301 3.52956 3.54109
16262	Alpha virt. eigenvalues -- 3.58290 3.63371 3.69934 3.73571 3.77789
16263	Alpha virt. eigenvalues -- 3.78900 3.79492 3.85433 3.87182 3.89571
16264	Alpha virt. eigenvalues -- 3.96210 3.96497 3.99916 4.03630 4.07543
16265	Alpha virt. eigenvalues -- 4.11789 4.14820 4.16866 4.28772 4.29401
16266	Alpha virt. eigenvalues -- 4.31370 4.37409 4.39381 4.45963 4.53099
16267	Alpha virt. eigenvalues -- 4.70343 5.03442 5.07567 5.16536 5.34651
16268	Alpha virt. eigenvalues -- 5.39261 5.40992 5.48854 5.57340 5.70977
16269	Alpha virt. eigenvalues -- 5.73074 5.80075 5.80678 5.81109 5.82289
16270	Alpha virt. eigenvalues -- 5.82553 5.85156 5.88939 5.91134 5.93461
16271	Alpha virt. eigenvalues -- 5.93862 5.96936 6.00487 6.06831 6.11196
16272	Alpha virt. eigenvalues -- 6.15479 6.16419 6.19262 6.22230 6.23271
16273	Alpha virt. eigenvalues -- 6.24871 6.30722 6.34687 6.35014 6.36691
16274	Alpha virt. eigenvalues -- 6.44445 6.48449 6.49797 6.53086 6.54616
16275	Alpha virt. eigenvalues -- 6.58439 6.59708 6.61129 6.66157 6.71631
16276	Alpha virt. eigenvalues -- 6.72292 6.77434 6.83423 6.85549 6.86094
16277	Alpha virt. eigenvalues -- 6.91973 6.94037 6.97670 7.06342 7.06762
16278	Alpha virt. eigenvalues -- 7.11661 7.14431 7.17093 7.22757 7.24103
16279	Alpha virt. eigenvalues -- 7.24712 7.32309 7.36645 7.37369 7.44760
16280	Alpha virt. eigenvalues -- 7.45617 7.47583 7.48154 7.50773 7.56345
16281	Alpha virt. eigenvalues -- 7.57884 7.59884 7.60336 7.64940 7.73984
16282	Alpha virt. eigenvalues -- 7.75075 7.76811 7.77363 7.78873 7.85343
16283	Alpha virt. eigenvalues -- 7.91691 7.92227 7.94375 7.96744 8.00875
16284	Alpha virt. eigenvalues -- 8.01086 8.01973 8.03348 8.05051 8.06683
16285	Alpha virt. eigenvalues -- 8.07209 8.09564 8.13919 8.16568 8.19821
16286	Alpha virt. eigenvalues -- 8.20440 8.23239 8.23971 8.27901 8.30421
16287	Alpha virt. eigenvalues -- 8.32103 8.34411 8.38235 8.41307 8.42989
16288	Alpha virt. eigenvalues -- 8.45456 8.46168 8.50856 8.52122 8.54775
16289	Alpha virt. eigenvalues -- 8.55910 8.59379 8.61293 8.67145 8.69996
16290	Alpha virt. eigenvalues -- 8.70613 8.76715 8.82919 8.84061 8.85924
16291	Alpha virt. eigenvalues -- 8.86748 8.88088 8.89527 8.89823 8.93158
16292	Alpha virt. eigenvalues -- 8.95785 8.96990 9.01103 9.08505 9.09505
16293	Alpha virt. eigenvalues -- 9.14705 9.15882 9.36628 9.40199 9.43675
16294	Alpha virt. eigenvalues -- 9.53150 9.66001 9.70262 9.72008 9.76968
16295	Alpha virt. eigenvalues -- 9.78657 9.87648 9.90513 9.93503 9.96263
16296	Alpha virt. eigenvalues -- 10.03367 10.07703 10.24905 10.39397 10.40589
16297	Alpha virt. eigenvalues -- 10.48072 10.56680 10.65628 10.70949 10.92220
16298	Alpha virt. eigenvalues -- 11.27466 11.39762 11.67685 11.77323 11.77611
16299	Alpha virt. eigenvalues -- 11.91130 12.02062 12.15343 13.30828 14.64378
16300	Alpha virt. eigenvalues -- 15.14945 24.72508 28.74028 29.02030 29.10877
16301	Alpha virt. eigenvalues -- 29.17017 38.27953 84.14571 148.08804 197.59662
16302	Alpha virt. eigenvalues -- 451.16191
16303	Condensed to atoms (all electrons):
16304	1 2 3 4 5 6
16305	1 S 15.603825 0.316380 0.353865 -0.005052 -0.000565 -0.000567
16306	2 H 0.316380 0.493363 -0.008795 0.058139 -0.005581 -0.005564
16307	3 H 0.353865 -0.008795 0.593928 0.006060 -0.000172 -0.000170
16308	4 N -0.005052 0.058139 0.006060 6.652088 0.300149 0.300203
16309	5 H -0.000565 -0.005581 -0.000172 0.300149 0.577050 0.006099
16310	6 H -0.000567 -0.005564 -0.000170 0.300203 0.006099 0.576505
16311	7 C 0.003510 -0.012504 -0.001021 0.271690 -0.041585 -0.041504
16312	8 H 0.000280 0.001997 0.000023 -0.054417 0.002587 0.002728
16313	9 H 0.001056 -0.000179 0.000073 -0.054220 -0.013973 -0.001206
16314	10 H 0.001022 -0.000159 0.000073 -0.054259 -0.001279 -0.013982
16315	7 8 9 10
16316	1 S 0.003510 0.000280 0.001056 0.001022
16317	2 H -0.012504 0.001997 -0.000179 -0.000159
16318	3 H -0.001021 0.000023 0.000073 0.000073
16319	4 N 0.271690 -0.054417 -0.054220 -0.054259
16320	5 H -0.041585 0.002587 -0.013973 -0.001279
16321	6 H -0.041504 0.002728 -0.001206 -0.013982
16322	7 C 4.611119 0.395922 0.415657 0.416278
16323	8 H 0.395922 0.646770 -0.017531 -0.016690
16324	9 H 0.415657 -0.017531 0.633369 -0.013606
16325	10 H 0.416278 -0.016690 -0.013606 0.633564
16326	Mulliken charges:
16327	1
16328	1 S -0.273753
16329	2 H 0.162901
16330	3 H 0.056136
16331	4 N -0.420381
16332	5 H 0.177272
16333	6 H 0.177457
16334	7 C -0.017562
16335	8 H 0.038331
16336	9 H 0.050560
16337	10 H 0.049039
16338	Sum of Mulliken charges = 0.00000
16339	Mulliken charges with hydrogens summed into heavy atoms:
16340	1
16341	1 S -0.054716
16342	4 N -0.065652
16343	7 C 0.120368
16344	APT charges:
16345	1
16346	1 S -0.270245
16347	2 H 0.275503
16348	3 H 0.036167
16349	4 N -0.504872
16350	5 H 0.123135
16351	6 H 0.123385
16352	7 C 0.297788
16353	8 H -0.065660
16354	9 H -0.006546
16355	10 H -0.008656
16356	Sum of APT charges = 0.00000
16357	APT charges with hydrogens summed into heavy atoms:
16358	1
16359	1 S 0.041425
16360	4 N -0.258351
16361	7 C 0.216926
16362	Electronic spatial extent (au): <R**2>= 547.5067
16363	Charge= 0.0000 electrons
16364	Dipole moment (field-independent basis, Debye):
16365	X= 2.5573 Y= -1.6423 Z= 0.0067 Tot= 3.0393
16366	Quadrupole moment (field-independent basis, Debye-Ang):
16367	XX= -27.3997 YY= -26.1109 ZZ= -29.5777
16368	XY= 0.2505 XZ= 0.0037 YZ= -0.0181
16369	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
16370	XX= 0.2964 YY= 1.5852 ZZ= -1.8816
16371	XY= 0.2505 XZ= 0.0037 YZ= -0.0181
16372	Octapole moment (field-independent basis, Debye-Ang**2):
16373	XXX= 15.4155 YYY= 5.8231 ZZZ= 0.0407 XYY= 2.8539
16374	XXY= -5.7374 XXZ= 0.0116 XZZ= 6.7175 YZZ= -5.4237
16375	YYZ= 0.0551 XYZ= -0.0086
16376	Hexadecapole moment (field-independent basis, Debye-Ang**3):
16377	XXXX= -243.0337 YYYY= -421.3202 ZZZZ= -51.2105 XXXY= 115.8760
16378	XXXZ= -0.0382 YYYX= 113.5305 YYYZ= -0.1879 ZZZX= -0.0206
16379	ZZZY= -0.0887 XXYY= -118.6697 XXZZ= -48.0469 YYZZ= -88.5686
16380	XXYZ= -0.0295 YYXZ= 0.0047 ZZXY= 41.4404
16381	N-N= 1.020435362668D+02 E-N=-1.377089254077D+03 KE= 4.941819402283D+02
16382	Exact polarizability: 54.039 -5.365 58.990 0.092 0.016 48.331
16383	Approx polarizability: 73.940 -2.917 76.520 0.147 0.001 67.522
16384	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
16385	-------------------------------------------------------------------
16386	Center Atomic Forces (Hartrees/Bohr)
16387	Number Number X Y Z
16388	-------------------------------------------------------------------
16389	1 16 0.000000105 -0.000000375 -0.000002477
16390	2 1 -0.000000375 0.000000214 -0.000004484
16391	3 1 0.000000128 0.000000251 0.000002918
16392	4 7 -0.000001725 -0.000001846 0.000229271
16393	5 1 -0.000055036 0.000040428 -0.000091249
16394	6 1 0.000054786 -0.000040437 -0.000091963
16395	7 6 0.000128636 -0.000005861 -0.007313260
16396	8 1 -0.000000575 0.000000426 -0.000153018
16397	9 1 -0.002821822 0.000215645 0.003791666
16398	10 1 0.002695879 -0.000208446 0.003632596
16399	-------------------------------------------------------------------
16400	Cartesian Forces: Max 0.007313260 RMS 0.001793463
16401	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
16402	Re-enter D2Numr: normal mode 22 step-down number 1
16403	Basis read from rwf: (5D, 7F)
16404	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
16405	18 alpha electrons 18 beta electrons
16406	nuclear repulsion energy 101.9862446066 Hartrees.
16407	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
16408	Integral buffers will be 131072 words long.
16409	Raffenetti 2 integral format.
16410	Two-electron integral symmetry is turned off.
16411	Nuclear repulsion after empirical dispersion term = 101.9820905014 Hartrees.
16412	One-electron integrals computed using PRISM.
16413	NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436
16414	NBsUse= 434 1.00D-06 EigRej= 8.29D-07 NBFU= 434
16415	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
16416	B after Tr= 0.000203 0.000011 -0.000000
16417	Rot= 1.000000 0.000000 -0.000000 -0.000014 Ang= -0.00 deg.
16418	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
16419	Requested convergence on MAX density matrix=1.00D-06.
16420	Requested convergence on energy=1.00D-06.
16421	No special actions if energy rises.
16422	SCF Done: E(RB3LYP) = -495.361776455 A.U. after 8 cycles
16423	NFock= 8 Conv=0.30D-08 -V/T= 2.0024
16424	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
16425	Range of M.O.s used for correlation: 1 434
16426	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
16427	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
16428
16429	**** Warning!!: The largest alpha MO coefficient is 0.44905914D+02
16430
16431	Symmetrizing basis deriv contribution to polar:
16432	IMax=3 JMax=2 DiffMx= 0.00D+00
16433	G2DrvN: will do 11 centers at a time, making 1 passes.
16434	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
16435	End of G2Drv F.D. properties file 721 does not exist.
16436	End of G2Drv F.D. properties file 722 does not exist.
16437	End of G2Drv F.D. properties file 788 does not exist.
16438	IDoAtm=1111111111
16439	Differentiating once with respect to electric field.
16440	with respect to dipole field.
16441	Differentiating once with respect to nuclear coordinates.
16442	CalDSu exits because no D1Ps are significant.
16443	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
16444	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.28D+01 1.85D+00.
16445	AX will form 30 AO Fock derivatives at one time.
16446	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.56D+00 6.86D-01.
16447	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.24D-01 6.62D-02.
16448	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.13D-04 4.26D-03.
16449	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.43D-04.
16450	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.89D-06.
16451	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.83D-12 2.01D-07.
16452	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.69D-15 7.77D-09.
16453	InvSVY: IOpt=1 It= 1 EMax= 7.11D-15
16454	Solved reduced A of dimension 177 with 33 vectors.
16455	Isotropic polarizability for W= 0.000000 53.90 Bohr**3.
16456	End of Minotr F.D. properties file 721 does not exist.
16457	End of Minotr F.D. properties file 722 does not exist.
16458	End of Minotr F.D. properties file 788 does not exist.
16459
16460	**********************************************************************
16461
16462	Population analysis using the SCF density.
16463
16464	**********************************************************************
16465
16466	Alpha occ. eigenvalues -- -88.83206 -14.32035 -10.20174 -7.91458 -5.87745
16467	Alpha occ. eigenvalues -- -5.87439 -5.86958 -0.89539 -0.71713 -0.67777
16468	Alpha occ. eigenvalues -- -0.51125 -0.46337 -0.43166 -0.41153 -0.38662
16469	Alpha occ. eigenvalues -- -0.34802 -0.26202 -0.24365
16470	Alpha virt. eigenvalues -- -0.01383 0.01091 0.01241 0.03049 0.03131
16471	Alpha virt. eigenvalues -- 0.04474 0.05568 0.05967 0.08112 0.08557
16472	Alpha virt. eigenvalues -- 0.09861 0.09953 0.10668 0.11810 0.13106
16473	Alpha virt. eigenvalues -- 0.14228 0.14744 0.14952 0.16145 0.17399
16474	Alpha virt. eigenvalues -- 0.18788 0.19283 0.19627 0.20490 0.20897
16475	Alpha virt. eigenvalues -- 0.21650 0.22702 0.24145 0.25726 0.25733
16476	Alpha virt. eigenvalues -- 0.26376 0.26635 0.27590 0.28333 0.28724
16477	Alpha virt. eigenvalues -- 0.29346 0.29991 0.30725 0.31101 0.31597
16478	Alpha virt. eigenvalues -- 0.31947 0.33496 0.35081 0.35460 0.36135
16479	Alpha virt. eigenvalues -- 0.37175 0.37261 0.37493 0.38713 0.39655
16480	Alpha virt. eigenvalues -- 0.40378 0.41772 0.43677 0.45295 0.46064
16481	Alpha virt. eigenvalues -- 0.47116 0.47232 0.49424 0.50147 0.50797
16482	Alpha virt. eigenvalues -- 0.51872 0.53172 0.53763 0.56502 0.56803
16483	Alpha virt. eigenvalues -- 0.59937 0.61613 0.62861 0.65497 0.68822
16484	Alpha virt. eigenvalues -- 0.69468 0.69881 0.73506 0.77383 0.78056
16485	Alpha virt. eigenvalues -- 0.80359 0.80955 0.82211 0.83621 0.83748
16486	Alpha virt. eigenvalues -- 0.85130 0.85956 0.88778 0.90414 0.94600
16487	Alpha virt. eigenvalues -- 0.95379 0.95977 0.98579 0.98742 1.00030
16488	Alpha virt. eigenvalues -- 1.02830 1.05439 1.05990 1.06602 1.07944
16489	Alpha virt. eigenvalues -- 1.09209 1.09741 1.10662 1.13078 1.14521
16490	Alpha virt. eigenvalues -- 1.15311 1.16668 1.16993 1.17979 1.19539
16491	Alpha virt. eigenvalues -- 1.20624 1.21980 1.22505 1.25347 1.26118
16492	Alpha virt. eigenvalues -- 1.27845 1.31186 1.31372 1.32131 1.32478
16493	Alpha virt. eigenvalues -- 1.35549 1.37225 1.43521 1.43759 1.44757
16494	Alpha virt. eigenvalues -- 1.46684 1.50486 1.53137 1.56584 1.60770
16495	Alpha virt. eigenvalues -- 1.69194 1.69401 1.76966 1.78469 1.84129
16496	Alpha virt. eigenvalues -- 1.85112 1.89578 1.90908 1.93417 1.98695
16497	Alpha virt. eigenvalues -- 2.00131 2.01378 2.02841 2.07460 2.10309
16498	Alpha virt. eigenvalues -- 2.13726 2.14973 2.16415 2.19613 2.22371
16499	Alpha virt. eigenvalues -- 2.23546 2.26358 2.27675 2.29201 2.30220
16500	Alpha virt. eigenvalues -- 2.32198 2.33464 2.37074 2.38031 2.41508
16501	Alpha virt. eigenvalues -- 2.42272 2.43277 2.47455 2.48398 2.49895
16502	Alpha virt. eigenvalues -- 2.50046 2.53921 2.56050 2.56535 2.57564
16503	Alpha virt. eigenvalues -- 2.61913 2.63000 2.64369 2.68018 2.69169
16504	Alpha virt. eigenvalues -- 2.70550 2.71424 2.74646 2.80158 2.80409
16505	Alpha virt. eigenvalues -- 2.80872 2.82167 2.82438 2.85093 2.88097
16506	Alpha virt. eigenvalues -- 2.88542 2.90622 2.91993 2.92670 2.94277
16507	Alpha virt. eigenvalues -- 2.94407 2.98467 3.00786 3.01544 3.04937
16508	Alpha virt. eigenvalues -- 3.07293 3.08533 3.09637 3.13107 3.14257
16509	Alpha virt. eigenvalues -- 3.14937 3.19005 3.19849 3.22298 3.25204
16510	Alpha virt. eigenvalues -- 3.25955 3.28244 3.31331 3.31567 3.33876
16511	Alpha virt. eigenvalues -- 3.35767 3.38873 3.39381 3.39866 3.45743
16512	Alpha virt. eigenvalues -- 3.46792 3.51236 3.52082 3.52694 3.53817
16513	Alpha virt. eigenvalues -- 3.58172 3.63232 3.69909 3.73420 3.77671
16514	Alpha virt. eigenvalues -- 3.78869 3.79067 3.85313 3.87031 3.89381
16515	Alpha virt. eigenvalues -- 3.95707 3.96113 3.99909 4.03507 4.07502
16516	Alpha virt. eigenvalues -- 4.11482 4.14314 4.16268 4.28223 4.28594
16517	Alpha virt. eigenvalues -- 4.30834 4.36869 4.39037 4.45364 4.52825
16518	Alpha virt. eigenvalues -- 4.69571 5.02897 5.07369 5.15644 5.34462
16519	Alpha virt. eigenvalues -- 5.38752 5.40930 5.48969 5.56799 5.70856
16520	Alpha virt. eigenvalues -- 5.72878 5.80084 5.80527 5.80968 5.82276
16521	Alpha virt. eigenvalues -- 5.82538 5.85121 5.88850 5.90821 5.93511
16522	Alpha virt. eigenvalues -- 5.93574 5.96704 6.00133 6.05798 6.10689
16523	Alpha virt. eigenvalues -- 6.15413 6.15846 6.19134 6.22122 6.23255
16524	Alpha virt. eigenvalues -- 6.24736 6.30734 6.34205 6.34719 6.35861
16525	Alpha virt. eigenvalues -- 6.44041 6.48403 6.49744 6.53063 6.53772
16526	Alpha virt. eigenvalues -- 6.58379 6.59855 6.60230 6.66061 6.71603
16527	Alpha virt. eigenvalues -- 6.71757 6.76680 6.83364 6.85391 6.86094
16528	Alpha virt. eigenvalues -- 6.91007 6.93994 6.97619 7.05460 7.06444
16529	Alpha virt. eigenvalues -- 7.11056 7.13971 7.15271 7.21424 7.23662
16530	Alpha virt. eigenvalues -- 7.23878 7.32283 7.36554 7.36790 7.44075
16531	Alpha virt. eigenvalues -- 7.45354 7.47408 7.47892 7.50243 7.56239
16532	Alpha virt. eigenvalues -- 7.58060 7.59378 7.60179 7.64871 7.74254
16533	Alpha virt. eigenvalues -- 7.74901 7.77079 7.77358 7.78834 7.85205
16534	Alpha virt. eigenvalues -- 7.91633 7.92416 7.94414 7.96744 8.00999
16535	Alpha virt. eigenvalues -- 8.01165 8.02093 8.03337 8.05032 8.06382
16536	Alpha virt. eigenvalues -- 8.07160 8.09433 8.13814 8.16792 8.19369
16537	Alpha virt. eigenvalues -- 8.19783 8.23139 8.23972 8.27268 8.30230
16538	Alpha virt. eigenvalues -- 8.31768 8.33706 8.38153 8.41016 8.42795
16539	Alpha virt. eigenvalues -- 8.44953 8.46068 8.50205 8.52033 8.54292
16540	Alpha virt. eigenvalues -- 8.54809 8.58871 8.60896 8.66638 8.69250
16541	Alpha virt. eigenvalues -- 8.70118 8.75802 8.82956 8.84047 8.85932
16542	Alpha virt. eigenvalues -- 8.86691 8.88075 8.88696 8.89482 8.92954
16543	Alpha virt. eigenvalues -- 8.95569 8.96789 9.01036 9.08338 9.08828
16544	Alpha virt. eigenvalues -- 9.12572 9.15215 9.34800 9.39633 9.42496
16545	Alpha virt. eigenvalues -- 9.53119 9.63421 9.70584 9.70935 9.76124
16546	Alpha virt. eigenvalues -- 9.77211 9.88565 9.89777 9.92272 9.95353
16547	Alpha virt. eigenvalues -- 10.01726 10.07355 10.23769 10.39479 10.40556
16548	Alpha virt. eigenvalues -- 10.47511 10.55805 10.62548 10.70926 10.90466
16549	Alpha virt. eigenvalues -- 11.22365 11.36997 11.63823 11.71564 11.74406
16550	Alpha virt. eigenvalues -- 11.85949 12.00644 12.15130 13.30953 14.61636
16551	Alpha virt. eigenvalues -- 15.06793 24.72503 28.74029 29.02023 29.10865
16552	Alpha virt. eigenvalues -- 29.17011 38.24726 84.14566 148.08770 197.56133
16553	Alpha virt. eigenvalues -- 451.16182
16554	Condensed to atoms (all electrons):
16555	1 2 3 4 5 6
16556	1 S 15.603962 0.316302 0.353838 -0.005095 -0.000546 -0.000546
16557	2 H 0.316302 0.493427 -0.008781 0.058843 -0.005633 -0.005633
16558	3 H 0.353838 -0.008781 0.593935 0.006062 -0.000164 -0.000164
16559	4 N -0.005095 0.058843 0.006062 6.653197 0.302962 0.302962
16560	5 H -0.000546 -0.005633 -0.000164 0.302962 0.574036 0.004332
16561	6 H -0.000546 -0.005633 -0.000164 0.302962 0.004332 0.574036
16562	7 C 0.003521 -0.012752 -0.001036 0.268887 -0.040393 -0.040393
16563	8 H 0.000273 0.002013 0.000023 -0.054812 0.002638 0.002638
16564	9 H 0.001040 -0.000254 0.000072 -0.054630 -0.013930 -0.001087
16565	10 H 0.001040 -0.000254 0.000072 -0.054630 -0.001087 -0.013930
16566	7 8 9 10
16567	1 S 0.003521 0.000273 0.001040 0.001040
16568	2 H -0.012752 0.002013 -0.000254 -0.000254
16569	3 H -0.001036 0.000023 0.000072 0.000072
16570	4 N 0.268887 -0.054812 -0.054630 -0.054630
16571	5 H -0.040393 0.002638 -0.013930 -0.001087
16572	6 H -0.040393 0.002638 -0.001087 -0.013930
16573	7 C 4.610672 0.395625 0.415874 0.415874
16574	8 H 0.395625 0.647123 -0.017009 -0.017009
16575	9 H 0.415874 -0.017009 0.633395 -0.013710
16576	10 H 0.415874 -0.017009 -0.013710 0.633395
16577	Mulliken charges:
16578	1
16579	1 S -0.273790
16580	2 H 0.162723
16581	3 H 0.056144
16582	4 N -0.423747
16583	5 H 0.177786
16584	6 H 0.177786
16585	7 C -0.015878
16586	8 H 0.038497
16587	9 H 0.050240
16588	10 H 0.050240
16589	Sum of Mulliken charges = -0.00000
16590	Mulliken charges with hydrogens summed into heavy atoms:
16591	1
16592	1 S -0.054923
16593	4 N -0.068176
16594	7 C 0.123099
16595	APT charges:
16596	1
16597	1 S -0.270426
16598	2 H 0.275748
16599	3 H 0.036143
16600	4 N -0.499601
16601	5 H 0.121288
16602	6 H 0.121288
16603	7 C 0.296520
16604	8 H -0.065547
16605	9 H -0.007706
16606	10 H -0.007706
16607	Sum of APT charges = 0.00000
16608	APT charges with hydrogens summed into heavy atoms:
16609	1
16610	1 S 0.041465
16611	4 N -0.257025
16612	7 C 0.215560
16613	Electronic spatial extent (au): <R**2>= 547.6555
16614	Charge= -0.0000 electrons
16615	Dipole moment (field-independent basis, Debye):
16616	X= 2.5579 Y= -1.6417 Z= -0.0000 Tot= 3.0394
16617	Quadrupole moment (field-independent basis, Debye-Ang):
16618	XX= -27.4076 YY= -26.1254 ZZ= -29.5721
16619	XY= 0.2547 XZ= -0.0000 YZ= -0.0000
16620	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
16621	XX= 0.2941 YY= 1.5763 ZZ= -1.8704
16622	XY= 0.2547 XZ= -0.0000 YZ= -0.0000
16623	Octapole moment (field-independent basis, Debye-Ang**2):
16624	XXX= 15.3548 YYY= 5.8574 ZZZ= -0.0000 XYY= 2.8207
16625	XXY= -5.7226 XXZ= -0.0000 XZZ= 6.7353 YZZ= -5.4261
16626	YYZ= -0.0000 XYZ= -0.0000
16627	Hexadecapole moment (field-independent basis, Debye-Ang**3):
16628	XXXX= -243.3847 YYYY= -421.4141 ZZZZ= -51.3001 XXXY= 115.9584
16629	XXXZ= -0.0000 YYYX= 113.6151 YYYZ= -0.0000 ZZZX= 0.0000
16630	ZZZY= -0.0000 XXYY= -118.7655 XXZZ= -48.0262 YYZZ= -88.5920
16631	XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 41.4336
16632	N-N= 1.019820905014D+02 E-N=-1.376954963303D+03 KE= 4.941597170663D+02
16633	Exact polarizability: 54.194 -5.358 59.031 0.000 0.000 48.461
16634	Approx polarizability: 74.129 -2.897 76.578 -0.000 0.000 67.751
16635	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
16636	-------------------------------------------------------------------
16637	Center Atomic Forces (Hartrees/Bohr)
16638	Number Number X Y Z
16639	-------------------------------------------------------------------
16640	1 16 -0.000026282 0.000019381 0.000000000
16641	2 1 0.000033718 -0.000024032 -0.000000000
16642	3 1 -0.000000922 0.000000364 -0.000000000
16643	4 7 0.006546857 0.000655488 -0.000000000
16644	5 1 -0.003293060 -0.000219057 -0.004959174
16645	6 1 -0.003293060 -0.000219057 0.004959174
16646	7 6 0.000201751 -0.000293186 -0.000000000
16647	8 1 -0.000066507 0.000052139 0.000000000
16648	9 1 -0.000051247 0.000013979 0.000091737
16649	10 1 -0.000051247 0.000013979 -0.000091737
16650	-------------------------------------------------------------------
16651	Cartesian Forces: Max 0.006546857 RMS 0.001952958
16652	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
16653	Re-enter D2Numr: normal mode 23 step-up number 1
16654	Basis read from rwf: (5D, 7F)
16655	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
16656	18 alpha electrons 18 beta electrons
16657	nuclear repulsion energy 102.1094018856 Hartrees.
16658	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
16659	Integral buffers will be 131072 words long.
16660	Raffenetti 2 integral format.
16661	Two-electron integral symmetry is turned off.
16662	Nuclear repulsion after empirical dispersion term = 102.1052436085 Hartrees.
16663	One-electron integrals computed using PRISM.
16664	NBasis= 436 RedAO= T EigKep= 1.10D-05 NBF= 436
16665	NBsUse= 434 1.00D-06 EigRej= 8.27D-07 NBFU= 434
16666	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
16667	B after Tr= -0.000203 -0.000011 0.000000
16668	Rot= 1.000000 -0.000000 0.000000 0.000014 Ang= 0.00 deg.
16669	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
16670	Requested convergence on MAX density matrix=1.00D-06.
16671	Requested convergence on energy=1.00D-06.
16672	No special actions if energy rises.
16673	SCF Done: E(RB3LYP) = -495.361773879 A.U. after 8 cycles
16674	NFock= 8 Conv=0.29D-08 -V/T= 2.0023
16675	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
16676	Range of M.O.s used for correlation: 1 434
16677	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
16678	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
16679
16680	**** Warning!!: The largest alpha MO coefficient is 0.45219029D+02
16681
16682	Symmetrizing basis deriv contribution to polar:
16683	IMax=3 JMax=2 DiffMx= 0.00D+00
16684	G2DrvN: will do 11 centers at a time, making 1 passes.
16685	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
16686	End of G2Drv F.D. properties file 721 does not exist.
16687	End of G2Drv F.D. properties file 722 does not exist.
16688	End of G2Drv F.D. properties file 788 does not exist.
16689	IDoAtm=1111111111
16690	Differentiating once with respect to electric field.
16691	with respect to dipole field.
16692	Differentiating once with respect to nuclear coordinates.
16693	CalDSu exits because no D1Ps are significant.
16694	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
16695	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.88D+00.
16696	AX will form 30 AO Fock derivatives at one time.
16697	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.87D-01.
16698	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.22D-01 6.64D-02.
16699	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.06D-04 4.24D-03.
16700	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.15D-06 1.49D-04.
16701	21 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.74D-06.
16702	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.81D-12 1.95D-07.
16703	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.61D-15 7.53D-09.
16704	InvSVY: IOpt=1 It= 1 EMax= 2.66D-15
16705	Solved reduced A of dimension 178 with 33 vectors.
16706	Isotropic polarizability for W= 0.000000 53.68 Bohr**3.
16707	End of Minotr F.D. properties file 721 does not exist.
16708	End of Minotr F.D. properties file 722 does not exist.
16709	End of Minotr F.D. properties file 788 does not exist.
16710
16711	**********************************************************************
16712
16713	Population analysis using the SCF density.
16714
16715	**********************************************************************
16716
16717	Alpha occ. eigenvalues -- -88.83210 -14.31763 -10.20180 -7.91462 -5.87749
16718	Alpha occ. eigenvalues -- -5.87443 -5.86962 -0.89840 -0.71716 -0.67936
16719	Alpha occ. eigenvalues -- -0.51447 -0.46382 -0.43188 -0.41165 -0.38762
16720	Alpha occ. eigenvalues -- -0.34807 -0.26234 -0.24368
16721	Alpha virt. eigenvalues -- -0.01328 0.01113 0.01262 0.03084 0.03128
16722	Alpha virt. eigenvalues -- 0.04477 0.05580 0.06044 0.08135 0.08570
16723	Alpha virt. eigenvalues -- 0.09857 0.09961 0.10671 0.11819 0.13153
16724	Alpha virt. eigenvalues -- 0.14279 0.14774 0.15009 0.16194 0.17411
16725	Alpha virt. eigenvalues -- 0.18800 0.19302 0.19699 0.20497 0.20943
16726	Alpha virt. eigenvalues -- 0.21671 0.22710 0.24173 0.25731 0.25891
16727	Alpha virt. eigenvalues -- 0.26429 0.26830 0.27595 0.28367 0.28725
16728	Alpha virt. eigenvalues -- 0.29374 0.30019 0.30752 0.31105 0.31618
16729	Alpha virt. eigenvalues -- 0.31969 0.33516 0.35101 0.35504 0.36134
16730	Alpha virt. eigenvalues -- 0.37213 0.37265 0.37500 0.38753 0.39679
16731	Alpha virt. eigenvalues -- 0.40414 0.41753 0.43689 0.45310 0.46100
16732	Alpha virt. eigenvalues -- 0.47176 0.47196 0.49580 0.50099 0.50785
16733	Alpha virt. eigenvalues -- 0.51881 0.53281 0.53900 0.56495 0.57023
16734	Alpha virt. eigenvalues -- 0.59951 0.61870 0.63018 0.65581 0.68801
16735	Alpha virt. eigenvalues -- 0.69414 0.69868 0.73500 0.77440 0.78004
16736	Alpha virt. eigenvalues -- 0.80365 0.80980 0.82221 0.83648 0.83714
16737	Alpha virt. eigenvalues -- 0.85209 0.85959 0.88614 0.90369 0.94596
16738	Alpha virt. eigenvalues -- 0.95449 0.96021 0.98560 0.98992 1.00263
16739	Alpha virt. eigenvalues -- 1.02900 1.05449 1.06050 1.06645 1.07978
16740	Alpha virt. eigenvalues -- 1.09234 1.09705 1.10694 1.13159 1.14581
16741	Alpha virt. eigenvalues -- 1.15568 1.16824 1.17091 1.18124 1.19521
16742	Alpha virt. eigenvalues -- 1.20657 1.21973 1.22627 1.25435 1.26297
16743	Alpha virt. eigenvalues -- 1.27965 1.31201 1.31491 1.32206 1.32264
16744	Alpha virt. eigenvalues -- 1.35635 1.37349 1.43740 1.43790 1.44936
16745	Alpha virt. eigenvalues -- 1.46727 1.50690 1.53251 1.56622 1.60838
16746	Alpha virt. eigenvalues -- 1.69384 1.69505 1.77314 1.78462 1.84289
16747	Alpha virt. eigenvalues -- 1.85265 1.89638 1.90916 1.93435 1.98720
16748	Alpha virt. eigenvalues -- 2.00173 2.01351 2.02881 2.07454 2.10355
16749	Alpha virt. eigenvalues -- 2.13862 2.14971 2.16428 2.19686 2.22526
16750	Alpha virt. eigenvalues -- 2.23635 2.26457 2.27918 2.29989 2.30874
16751	Alpha virt. eigenvalues -- 2.32289 2.33971 2.37419 2.38059 2.41951
16752	Alpha virt. eigenvalues -- 2.42339 2.43513 2.47735 2.48462 2.49790
16753	Alpha virt. eigenvalues -- 2.50513 2.54100 2.56004 2.57387 2.57751
16754	Alpha virt. eigenvalues -- 2.62179 2.63088 2.64393 2.68052 2.69180
16755	Alpha virt. eigenvalues -- 2.70530 2.71504 2.74618 2.80146 2.80413
16756	Alpha virt. eigenvalues -- 2.80984 2.82514 2.82751 2.85022 2.88541
16757	Alpha virt. eigenvalues -- 2.88593 2.90524 2.92267 2.92488 2.94430
16758	Alpha virt. eigenvalues -- 2.94588 2.98395 3.00962 3.01477 3.05225
16759	Alpha virt. eigenvalues -- 3.07181 3.08666 3.09636 3.13373 3.14316
16760	Alpha virt. eigenvalues -- 3.14940 3.19504 3.19902 3.22329 3.25730
16761	Alpha virt. eigenvalues -- 3.26033 3.28291 3.31371 3.31590 3.33870
16762	Alpha virt. eigenvalues -- 3.36094 3.38941 3.39549 3.40045 3.45900
16763	Alpha virt. eigenvalues -- 3.46813 3.51497 3.52549 3.53157 3.54414
16764	Alpha virt. eigenvalues -- 3.58410 3.63515 3.69970 3.73748 3.77899
16765	Alpha virt. eigenvalues -- 3.79012 3.79816 3.85681 3.87154 3.89723
16766	Alpha virt. eigenvalues -- 3.96338 3.97251 3.99924 4.03745 4.07580
16767	Alpha virt. eigenvalues -- 4.12068 4.15438 4.17387 4.29506 4.29758
16768	Alpha virt. eigenvalues -- 4.32104 4.38030 4.39692 4.46616 4.53437
16769	Alpha virt. eigenvalues -- 4.71114 5.04016 5.07789 5.17441 5.34889
16770	Alpha virt. eigenvalues -- 5.39780 5.41015 5.48752 5.57891 5.71160
16771	Alpha virt. eigenvalues -- 5.73291 5.80353 5.80761 5.81074 5.82308
16772	Alpha virt. eigenvalues -- 5.82544 5.85192 5.89016 5.91506 5.93688
16773	Alpha virt. eigenvalues -- 5.93916 5.97168 6.00817 6.07776 6.11804
16774	Alpha virt. eigenvalues -- 6.15601 6.17022 6.19553 6.22298 6.23291
16775	Alpha virt. eigenvalues -- 6.25155 6.31143 6.34920 6.35221 6.37320
16776	Alpha virt. eigenvalues -- 6.44789 6.48469 6.49859 6.53140 6.55158
16777	Alpha virt. eigenvalues -- 6.58523 6.59519 6.62049 6.66251 6.71793
16778	Alpha virt. eigenvalues -- 6.72661 6.78168 6.83464 6.85692 6.86094
16779	Alpha virt. eigenvalues -- 6.92857 6.94071 6.97713 7.07006 7.07285
16780	Alpha virt. eigenvalues -- 7.12305 7.14955 7.18848 7.24009 7.24659
16781	Alpha virt. eigenvalues -- 7.25525 7.32328 7.37106 7.37485 7.45486
16782	Alpha virt. eigenvalues -- 7.46036 7.48012 7.48059 7.51212 7.56449
16783	Alpha virt. eigenvalues -- 7.57672 7.59668 7.61194 7.65051 7.73770
16784	Alpha virt. eigenvalues -- 7.75243 7.76754 7.77331 7.78823 7.85487
16785	Alpha virt. eigenvalues -- 7.91780 7.92005 7.94351 7.96748 8.00603
16786	Alpha virt. eigenvalues -- 8.01075 8.01950 8.03348 8.05064 8.07028
16787	Alpha virt. eigenvalues -- 8.07235 8.09774 8.14006 8.16619 8.20085
16788	Alpha virt. eigenvalues -- 8.21402 8.23341 8.23989 8.28310 8.30610
16789	Alpha virt. eigenvalues -- 8.32688 8.34814 8.38311 8.41780 8.43045
16790	Alpha virt. eigenvalues -- 8.45817 8.46202 8.51406 8.52389 8.54972
16791	Alpha virt. eigenvalues -- 8.57221 8.59760 8.61821 8.67553 8.70807
16792	Alpha virt. eigenvalues -- 8.71218 8.77661 8.82878 8.84073 8.85914
16793	Alpha virt. eigenvalues -- 8.86800 8.88128 8.89699 8.90801 8.93356
16794	Alpha virt. eigenvalues -- 8.96071 8.97012 9.01180 9.08775 9.10091
16795	Alpha virt. eigenvalues -- 9.16521 9.17037 9.37787 9.41575 9.44808
16796	Alpha virt. eigenvalues -- 9.53219 9.68585 9.70644 9.72308 9.77844
16797	Alpha virt. eigenvalues -- 9.80330 9.89370 9.89808 9.95070 9.96140
16798	Alpha virt. eigenvalues -- 10.04973 10.07590 10.26159 10.39827 10.40658
16799	Alpha virt. eigenvalues -- 10.48175 10.56829 10.68458 10.71006 10.93683
16800	Alpha virt. eigenvalues -- 11.32662 11.42700 11.71798 11.81192 11.83130
16801	Alpha virt. eigenvalues -- 11.94707 12.06111 12.15467 13.31166 14.66246
16802	Alpha virt. eigenvalues -- 15.22672 24.72513 28.74028 29.02055 29.10890
16803	Alpha virt. eigenvalues -- 29.17022 38.31222 84.14575 148.08804 197.63275
16804	Alpha virt. eigenvalues -- 451.16200
16805	Condensed to atoms (all electrons):
16806	1 2 3 4 5 6
16807	1 S 15.603689 0.316454 0.353893 -0.005002 -0.000587 -0.000587
16808	2 H 0.316454 0.493312 -0.008810 0.057426 -0.005515 -0.005515
16809	3 H 0.353893 -0.008810 0.593923 0.006059 -0.000178 -0.000178
16810	4 N -0.005002 0.057426 0.006059 6.650642 0.297261 0.297261
16811	5 H -0.000587 -0.005515 -0.000178 0.297261 0.579979 0.007810
16812	6 H -0.000587 -0.005515 -0.000178 0.297261 0.007810 0.579979
16813	7 C 0.003500 -0.012252 -0.001006 0.274671 -0.042754 -0.042754
16814	8 H 0.000287 0.001982 0.000024 -0.054002 0.002658 0.002658
16815	9 H 0.001038 -0.000080 0.000074 -0.053837 -0.014032 -0.001403
16816	10 H 0.001038 -0.000080 0.000074 -0.053837 -0.001403 -0.014032
16817	7 8 9 10
16818	1 S 0.003500 0.000287 0.001038 0.001038
16819	2 H -0.012252 0.001982 -0.000080 -0.000080
16820	3 H -0.001006 0.000024 0.000074 0.000074
16821	4 N 0.274671 -0.054002 -0.053837 -0.053837
16822	5 H -0.042754 0.002658 -0.014032 -0.001403
16823	6 H -0.042754 0.002658 -0.001403 -0.014032
16824	7 C 4.611507 0.396192 0.416040 0.416040
16825	8 H 0.396192 0.646410 -0.017191 -0.017191
16826	9 H 0.416040 -0.017191 0.633578 -0.013511
16827	10 H 0.416040 -0.017191 -0.013511 0.633578
16828	Mulliken charges:
16829	1
16830	1 S -0.273722
16831	2 H 0.163079
16832	3 H 0.056126
16833	4 N -0.416642
16834	5 H 0.176760
16835	6 H 0.176760
16836	7 C -0.019184
16837	8 H 0.038173
16838	9 H 0.049324
16839	10 H 0.049324
16840	Sum of Mulliken charges = -0.00000
16841	Mulliken charges with hydrogens summed into heavy atoms:
16842	1
16843	1 S -0.054517
16844	4 N -0.063121
16845	7 C 0.117638
16846	APT charges:
16847	1
16848	1 S -0.270065
16849	2 H 0.275259
16850	3 H 0.036192
16851	4 N -0.510075
16852	5 H 0.125208
16853	6 H 0.125208
16854	7 C 0.298975
16855	8 H -0.065766
16856	9 H -0.007468
16857	10 H -0.007468
16858	Sum of APT charges = 0.00000
16859	APT charges with hydrogens summed into heavy atoms:
16860	1
16861	1 S 0.041386
16862	4 N -0.259659
16863	7 C 0.218272
16864	Electronic spatial extent (au): <R**2>= 547.3579
16865	Charge= -0.0000 electrons
16866	Dipole moment (field-independent basis, Debye):
16867	X= 2.5564 Y= -1.6430 Z= 0.0000 Tot= 3.0389
16868	Quadrupole moment (field-independent basis, Debye-Ang):
16869	XX= -27.3924 YY= -26.0960 ZZ= -29.5831
16870	XY= 0.2468 XZ= 0.0000 YZ= 0.0000
16871	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
16872	XX= 0.2981 YY= 1.5945 ZZ= -1.8926
16873	XY= 0.2468 XZ= 0.0000 YZ= 0.0000
16874	Octapole moment (field-independent basis, Debye-Ang**2):
16875	XXX= 15.4747 YYY= 5.7882 ZZZ= 0.0000 XYY= 2.8862
16876	XXY= -5.7517 XXZ= 0.0000 XZZ= 6.6994 YZZ= -5.4214
16877	YYZ= 0.0000 XYZ= 0.0000
16878	Hexadecapole moment (field-independent basis, Debye-Ang**3):
16879	XXXX= -242.6861 YYYY= -421.2238 ZZZZ= -51.1201 XXXY= 115.7951
16880	XXXZ= 0.0000 YYYX= 113.4481 YYYZ= 0.0000 ZZZX= -0.0000
16881	ZZZY= 0.0000 XXYY= -118.5743 XXZZ= -48.0675 YYZZ= -88.5442
16882	XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 41.4475
16883	N-N= 1.021052436085D+02 E-N=-1.377224116144D+03 KE= 4.942043118327D+02
16884	Exact polarizability: 53.884 -5.373 58.949 -0.000 0.000 48.202
16885	Approx polarizability: 73.752 -2.936 76.461 0.000 -0.000 67.294
16886	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
16887	-------------------------------------------------------------------
16888	Center Atomic Forces (Hartrees/Bohr)
16889	Number Number X Y Z
16890	-------------------------------------------------------------------
16891	1 16 0.000026496 -0.000020209 -0.000000000
16892	2 1 -0.000034332 0.000024594 0.000000000
16893	3 1 0.000001187 0.000000041 0.000000000
16894	4 7 -0.006870599 -0.000660327 0.000000000
16895	5 1 0.003453514 0.000221156 0.005193862
16896	6 1 0.003453514 0.000221156 -0.005193862
16897	7 6 -0.000199525 0.000292311 0.000000000
16898	8 1 0.000066849 -0.000052188 -0.000000000
16899	9 1 0.000051448 -0.000013268 -0.000091181
16900	10 1 0.000051448 -0.000013268 0.000091181
16901	-------------------------------------------------------------------
16902	Cartesian Forces: Max 0.006870599 RMS 0.002046970
16903	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
16904	Re-enter D2Numr: normal mode 23 step-down number 1
16905	Basis read from rwf: (5D, 7F)
16906	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
16907	18 alpha electrons 18 beta electrons
16908	nuclear repulsion energy 102.0478168226 Hartrees.
16909	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
16910	Integral buffers will be 131072 words long.
16911	Raffenetti 2 integral format.
16912	Two-electron integral symmetry is turned off.
16913	Nuclear repulsion after empirical dispersion term = 102.0436606486 Hartrees.
16914	One-electron integrals computed using PRISM.
16915	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
16916	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434
16917	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
16918	B after Tr= 0.000000 -0.000000 0.000289
16919	Rot= 1.000000 -0.000037 0.000113 -0.000000 Ang= -0.01 deg.
16920	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
16921	Requested convergence on MAX density matrix=1.00D-06.
16922	Requested convergence on energy=1.00D-06.
16923	No special actions if energy rises.
16924	SCF Done: E(RB3LYP) = -495.361771471 A.U. after 7 cycles
16925	NFock= 7 Conv=0.39D-08 -V/T= 2.0024
16926	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
16927	Range of M.O.s used for correlation: 1 434
16928	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
16929	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
16930
16931	**** Warning!!: The largest alpha MO coefficient is 0.46293495D+02
16932
16933	Symmetrizing basis deriv contribution to polar:
16934	IMax=3 JMax=2 DiffMx= 0.00D+00
16935	G2DrvN: will do 11 centers at a time, making 1 passes.
16936	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
16937	End of G2Drv F.D. properties file 721 does not exist.
16938	End of G2Drv F.D. properties file 722 does not exist.
16939	End of G2Drv F.D. properties file 788 does not exist.
16940	IDoAtm=1111111111
16941	Differentiating once with respect to electric field.
16942	with respect to dipole field.
16943	Differentiating once with respect to nuclear coordinates.
16944	CalDSu exits because no D1Ps are significant.
16945	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
16946	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
16947	AX will form 30 AO Fock derivatives at one time.
16948	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01.
16949	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02.
16950	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03.
16951	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.47D-04.
16952	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.82D-06.
16953	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07.
16954	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.80D-09.
16955	InvSVY: IOpt=1 It= 1 EMax= 2.66D-15
16956	Solved reduced A of dimension 177 with 33 vectors.
16957	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
16958	End of Minotr F.D. properties file 721 does not exist.
16959	End of Minotr F.D. properties file 722 does not exist.
16960	End of Minotr F.D. properties file 788 does not exist.
16961
16962	**********************************************************************
16963
16964	Population analysis using the SCF density.
16965
16966	**********************************************************************
16967
16968	Alpha occ. eigenvalues -- -88.83208 -14.31899 -10.20177 -7.91460 -5.87747
16969	Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89690 -0.71715 -0.67858
16970	Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712
16971	Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366
16972	Alpha virt. eigenvalues -- -0.01356 0.01103 0.01251 0.03067 0.03130
16973	Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564
16974	Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13129
16975	Alpha virt. eigenvalues -- 0.14254 0.14758 0.14981 0.16170 0.17405
16976	Alpha virt. eigenvalues -- 0.18794 0.19292 0.19663 0.20493 0.20920
16977	Alpha virt. eigenvalues -- 0.21659 0.22706 0.24158 0.25725 0.25822
16978	Alpha virt. eigenvalues -- 0.26400 0.26726 0.27593 0.28351 0.28725
16979	Alpha virt. eigenvalues -- 0.29361 0.30006 0.30738 0.31103 0.31608
16980	Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36135
16981	Alpha virt. eigenvalues -- 0.37193 0.37264 0.37496 0.38733 0.39667
16982	Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45302 0.46082
16983	Alpha virt. eigenvalues -- 0.47146 0.47215 0.49503 0.50123 0.50792
16984	Alpha virt. eigenvalues -- 0.51876 0.53225 0.53831 0.56499 0.56910
16985	Alpha virt. eigenvalues -- 0.59944 0.61736 0.62947 0.65539 0.68810
16986	Alpha virt. eigenvalues -- 0.69443 0.69874 0.73504 0.77412 0.78031
16987	Alpha virt. eigenvalues -- 0.80362 0.80968 0.82216 0.83633 0.83732
16988	Alpha virt. eigenvalues -- 0.85169 0.85958 0.88695 0.90391 0.94595
16989	Alpha virt. eigenvalues -- 0.95416 0.95999 0.98570 0.98866 1.00148
16990	Alpha virt. eigenvalues -- 1.02865 1.05444 1.06019 1.06628 1.07961
16991	Alpha virt. eigenvalues -- 1.09222 1.09723 1.10677 1.13117 1.14550
16992	Alpha virt. eigenvalues -- 1.15438 1.16743 1.17046 1.18054 1.19531
16993	Alpha virt. eigenvalues -- 1.20642 1.21975 1.22568 1.25391 1.26206
16994	Alpha virt. eigenvalues -- 1.27908 1.31192 1.31437 1.32158 1.32378
16995	Alpha virt. eigenvalues -- 1.35592 1.37286 1.43613 1.43787 1.44848
16996	Alpha virt. eigenvalues -- 1.46705 1.50587 1.53192 1.56603 1.60802
16997	Alpha virt. eigenvalues -- 1.69292 1.69452 1.77139 1.78467 1.84207
16998	Alpha virt. eigenvalues -- 1.85191 1.89606 1.90915 1.93426 1.98707
16999	Alpha virt. eigenvalues -- 2.00152 2.01364 2.02861 2.07457 2.10331
17000	Alpha virt. eigenvalues -- 2.13796 2.14972 2.16422 2.19648 2.22447
17001	Alpha virt. eigenvalues -- 2.23591 2.26409 2.27768 2.29699 2.30478
17002	Alpha virt. eigenvalues -- 2.32244 2.33709 2.37236 2.38048 2.41720
17003	Alpha virt. eigenvalues -- 2.42314 2.43398 2.47606 2.48429 2.49790
17004	Alpha virt. eigenvalues -- 2.50310 2.54002 2.56037 2.56972 2.57662
17005	Alpha virt. eigenvalues -- 2.62053 2.63043 2.64379 2.68033 2.69171
17006	Alpha virt. eigenvalues -- 2.70539 2.71466 2.74634 2.80149 2.80401
17007	Alpha virt. eigenvalues -- 2.80946 2.82351 2.82583 2.85053 2.88349
17008	Alpha virt. eigenvalues -- 2.88544 2.90572 2.92118 2.92597 2.94399
17009	Alpha virt. eigenvalues -- 2.94457 2.98434 3.00863 3.01510 3.05081
17010	Alpha virt. eigenvalues -- 3.07231 3.08586 3.09635 3.13244 3.14288
17011	Alpha virt. eigenvalues -- 3.14937 3.19251 3.19877 3.22311 3.25459
17012	Alpha virt. eigenvalues -- 3.26011 3.28267 3.31351 3.31575 3.33875
17013	Alpha virt. eigenvalues -- 3.35902 3.38901 3.39469 3.39978 3.45820
17014	Alpha virt. eigenvalues -- 3.46807 3.51372 3.52257 3.52996 3.54107
17015	Alpha virt. eigenvalues -- 3.58287 3.63372 3.69944 3.73566 3.77781
17016	Alpha virt. eigenvalues -- 3.78830 3.79554 3.85481 3.87100 3.89521
17017	Alpha virt. eigenvalues -- 3.96117 3.96666 3.99908 4.03624 4.07543
17018	Alpha virt. eigenvalues -- 4.11753 4.14787 4.16933 4.28858 4.29224
17019	Alpha virt. eigenvalues -- 4.31486 4.37354 4.39433 4.45996 4.53099
17020	Alpha virt. eigenvalues -- 4.70332 5.03460 5.07576 5.16572 5.34670
17021	Alpha virt. eigenvalues -- 5.39261 5.40971 5.48852 5.57360 5.71004
17022	Alpha virt. eigenvalues -- 5.73091 5.80218 5.80645 5.81009 5.82291
17023	Alpha virt. eigenvalues -- 5.82541 5.85158 5.88946 5.91157 5.93616
17024	Alpha virt. eigenvalues -- 5.93722 5.96945 6.00472 6.06826 6.11254
17025	Alpha virt. eigenvalues -- 6.15503 6.16375 6.19356 6.22217 6.23274
17026	Alpha virt. eigenvalues -- 6.24939 6.30940 6.34676 6.34834 6.36597
17027	Alpha virt. eigenvalues -- 6.44408 6.48433 6.49803 6.53102 6.54574
17028	Alpha virt. eigenvalues -- 6.58450 6.59612 6.61071 6.66166 6.71606
17029	Alpha virt. eigenvalues -- 6.72275 6.77385 6.83412 6.85521 6.86094
17030	Alpha virt. eigenvalues -- 6.92019 6.94037 6.97670 7.06206 7.06911
17031	Alpha virt. eigenvalues -- 7.11691 7.14385 7.16724 7.22718 7.24275
17032	Alpha virt. eigenvalues -- 7.24952 7.32298 7.36829 7.37174 7.44669
17033	Alpha virt. eigenvalues -- 7.45761 7.47666 7.48050 7.50771 7.56346
17034	Alpha virt. eigenvalues -- 7.57900 7.59803 7.60406 7.64956 7.73953
17035	Alpha virt. eigenvalues -- 7.75098 7.76925 7.77359 7.78828 7.85368
17036	Alpha virt. eigenvalues -- 7.91678 7.92232 7.94389 7.96746 8.00821
17037	Alpha virt. eigenvalues -- 8.01111 8.02004 8.03353 8.05059 8.06719
17038	Alpha virt. eigenvalues -- 8.07196 8.09586 8.13924 8.16714 8.19907
17039	Alpha virt. eigenvalues -- 8.20384 8.23230 8.23975 8.27781 8.30424
17040	Alpha virt. eigenvalues -- 8.32206 8.34280 8.38231 8.41387 8.42934
17041	Alpha virt. eigenvalues -- 8.45361 8.46130 8.50757 8.52089 8.54786
17042	Alpha virt. eigenvalues -- 8.56046 8.59305 8.61304 8.67125 8.69972
17043	Alpha virt. eigenvalues -- 8.70718 8.76671 8.82920 8.84061 8.85925
17044	Alpha virt. eigenvalues -- 8.86728 8.88109 8.89540 8.89777 8.93203
17045	Alpha virt. eigenvalues -- 8.95808 8.96906 9.01106 9.08593 9.09396
17046	Alpha virt. eigenvalues -- 9.14664 9.16042 9.36608 9.40303 9.43731
17047	Alpha virt. eigenvalues -- 9.53171 9.65836 9.70560 9.71767 9.76941
17048	Alpha virt. eigenvalues -- 9.78767 9.88982 9.89787 9.93452 9.95947
17049	Alpha virt. eigenvalues -- 10.03304 10.07488 10.24972 10.39653 10.40595
17050	Alpha virt. eigenvalues -- 10.47853 10.56283 10.65518 10.70945 10.92139
17051	Alpha virt. eigenvalues -- 11.27397 11.39615 11.65759 11.75996 11.80608
17052	Alpha virt. eigenvalues -- 11.92031 12.02639 12.15308 13.31062 14.63432
17053	Alpha virt. eigenvalues -- 15.15282 24.72508 28.74028 29.02040 29.10877
17054	Alpha virt. eigenvalues -- 29.17017 38.27971 84.14571 148.08788 197.59706
17055	Alpha virt. eigenvalues -- 451.16191
17056	Condensed to atoms (all electrons):
17057	1 2 3 4 5 6
17058	1 S 15.603826 0.316378 0.353866 -0.005048 -0.000506 -0.000629
17059	2 H 0.316378 0.493366 -0.008796 0.058134 -0.005673 -0.005480
17060	3 H 0.353866 -0.008796 0.593929 0.006060 -0.000168 -0.000174
17061	4 N -0.005048 0.058134 0.006060 6.651918 0.301611 0.298673
17062	5 H -0.000506 -0.005673 -0.000168 0.301611 0.573967 0.006052
17063	6 H -0.000629 -0.005480 -0.000174 0.298673 0.006052 0.579960
17064	7 C 0.003511 -0.012498 -0.001021 0.271763 -0.040722 -0.042387
17065	8 H 0.000280 0.001997 0.000023 -0.054415 0.002635 0.002668
17066	9 H 0.001033 -0.000159 0.000073 -0.054313 -0.013918 -0.001299
17067	10 H 0.001045 -0.000175 0.000073 -0.054165 -0.001184 -0.014037
17068	7 8 9 10
17069	1 S 0.003511 0.000280 0.001033 0.001045
17070	2 H -0.012498 0.001997 -0.000159 -0.000175
17071	3 H -0.001021 0.000023 0.000073 0.000073
17072	4 N 0.271763 -0.054415 -0.054313 -0.054165
17073	5 H -0.040722 0.002635 -0.013918 -0.001184
17074	6 H -0.042387 0.002668 -0.001299 -0.014037
17075	7 C 4.611063 0.395907 0.416073 0.415838
17076	8 H 0.395907 0.646769 -0.017026 -0.017175
17077	9 H 0.416073 -0.017026 0.633518 -0.013611
17078	10 H 0.415838 -0.017175 -0.013611 0.633455
17079	Mulliken charges:
17080	1
17081	1 S -0.273757
17082	2 H 0.162907
17083	3 H 0.056135
17084	4 N -0.420219
17085	5 H 0.177906
17086	6 H 0.176652
17087	7 C -0.017527
17088	8 H 0.038336
17089	9 H 0.049630
17090	10 H 0.049937
17091	Sum of Mulliken charges = -0.00000
17092	Mulliken charges with hydrogens summed into heavy atoms:
17093	1
17094	1 S -0.054715
17095	4 N -0.065661
17096	7 C 0.120376
17097	APT charges:
17098	1
17099	1 S -0.270246
17100	2 H 0.275505
17101	3 H 0.036168
17102	4 N -0.504838
17103	5 H 0.122413
17104	6 H 0.124075
17105	7 C 0.297755
17106	8 H -0.065659
17107	9 H -0.007424
17108	10 H -0.007749
17109	Sum of APT charges = 0.00000
17110	APT charges with hydrogens summed into heavy atoms:
17111	1
17112	1 S 0.041426
17113	4 N -0.258349
17114	7 C 0.216923
17115	Electronic spatial extent (au): <R**2>= 547.5067
17116	Charge= -0.0000 electrons
17117	Dipole moment (field-independent basis, Debye):
17118	X= 2.5572 Y= -1.6424 Z= 0.0036 Tot= 3.0391
17119	Quadrupole moment (field-independent basis, Debye-Ang):
17120	XX= -27.4000 YY= -26.1107 ZZ= -29.5775
17121	XY= 0.2507 XZ= 0.0148 YZ= -0.0028
17122	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
17123	XX= 0.2961 YY= 1.5854 ZZ= -1.8815
17124	XY= 0.2507 XZ= 0.0148 YZ= -0.0028
17125	Octapole moment (field-independent basis, Debye-Ang**2):
17126	XXX= 15.4147 YYY= 5.8228 ZZZ= -0.0091 XYY= 2.8534
17127	XXY= -5.7373 XXZ= 0.0357 XZZ= 6.7175 YZZ= -5.4239
17128	YYZ= -0.0088 XYZ= -0.0113
17129	Hexadecapole moment (field-independent basis, Debye-Ang**3):
17130	XXXX= -243.0358 YYYY= -421.3191 ZZZZ= -51.2099 XXXY= 115.8767
17131	XXXZ= 0.0387 YYYX= 113.5317 YYYZ= 0.0228 ZZZX= -0.0307
17132	ZZZY= 0.0077 XXYY= -118.6699 XXZZ= -48.0466 YYZZ= -88.5681
17133	XXYZ= -0.0251 YYXZ= -0.0238 ZZXY= 41.4404
17134	N-N= 1.020436606486D+02 E-N=-1.377089520733D+03 KE= 4.941820194727D+02
17135	Exact polarizability: 54.039 -5.365 58.990 0.104 0.008 48.331
17136	Approx polarizability: 73.940 -2.917 76.520 0.149 0.013 67.522
17137	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
17138	-------------------------------------------------------------------
17139	Center Atomic Forces (Hartrees/Bohr)
17140	Number Number X Y Z
17141	-------------------------------------------------------------------
17142	1 16 0.000000088 -0.000000384 0.000001043
17143	2 1 -0.000000308 0.000000254 0.000003400
17144	3 1 0.000000122 0.000000203 -0.000000595
17145	4 7 -0.000185487 -0.000006906 0.010005292
17146	5 1 -0.003602269 -0.000100904 -0.004895360
17147	6 1 0.003785803 0.000105188 -0.005127159
17148	7 6 0.000001983 0.000001970 0.000245695
17149	8 1 0.000000341 0.000000043 0.000000124
17150	9 1 0.000084738 0.000004075 -0.000116043
17151	10 1 -0.000085010 -0.000003539 -0.000116398
17152	-------------------------------------------------------------------
17153	Cartesian Forces: Max 0.010005292 RMS 0.002434641
17154	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
17155	Re-enter D2Numr: normal mode 24 step-up number 1
17156	Basis read from rwf: (5D, 7F)
17157	436 basis functions, 616 primitive gaussians, 520 cartesian basis functions
17158	18 alpha electrons 18 beta electrons
17159	nuclear repulsion energy 102.0478168239 Hartrees.
17160	NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
17161	Integral buffers will be 131072 words long.
17162	Raffenetti 2 integral format.
17163	Two-electron integral symmetry is turned off.
17164	Nuclear repulsion after empirical dispersion term = 102.0436606499 Hartrees.
17165	One-electron integrals computed using PRISM.
17166	NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436
17167	NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434
17168	Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk"
17169	B after Tr= -0.000000 0.000000 -0.000289
17170	Rot= 1.000000 0.000037 -0.000113 -0.000000 Ang= 0.01 deg.
17171	Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
17172	Requested convergence on MAX density matrix=1.00D-06.
17173	Requested convergence on energy=1.00D-06.
17174	No special actions if energy rises.
17175	SCF Done: E(RB3LYP) = -495.361771471 A.U. after 7 cycles
17176	NFock= 7 Conv=0.39D-08 -V/T= 2.0024
17177	DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
17178	Range of M.O.s used for correlation: 1 434
17179	NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0
17180	NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416
17181
17182	**** Warning!!: The largest alpha MO coefficient is 0.46293495D+02
17183
17184	Symmetrizing basis deriv contribution to polar:
17185	IMax=3 JMax=2 DiffMx= 0.00D+00
17186	G2DrvN: will do 11 centers at a time, making 1 passes.
17187	Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
17188	End of G2Drv F.D. properties file 721 does not exist.
17189	End of G2Drv F.D. properties file 722 does not exist.
17190	End of G2Drv F.D. properties file 788 does not exist.
17191	IDoAtm=1111111111
17192	Differentiating once with respect to electric field.
17193	with respect to dipole field.
17194	Differentiating once with respect to nuclear coordinates.
17195	CalDSu exits because no D1Ps are significant.
17196	There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
17197	30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00.
17198	AX will form 30 AO Fock derivatives at one time.
17199	30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01.
17200	30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02.
17201	30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03.
17202	30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.47D-04.
17203	20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.82D-06.
17204	4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07.
17205	3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.79D-09.
17206	InvSVY: IOpt=1 It= 1 EMax= 7.11D-15
17207	Solved reduced A of dimension 177 with 33 vectors.
17208	Isotropic polarizability for W= 0.000000 53.79 Bohr**3.
17209	End of Minotr F.D. properties file 721 does not exist.
17210	End of Minotr F.D. properties file 722 does not exist.
17211	End of Minotr F.D. properties file 788 does not exist.
17212
17213	**********************************************************************
17214
17215	Population analysis using the SCF density.
17216
17217	**********************************************************************
17218
17219	Alpha occ. eigenvalues -- -88.83208 -14.31899 -10.20177 -7.91460 -5.87747
17220	Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89690 -0.71715 -0.67858
17221	Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712
17222	Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366
17223	Alpha virt. eigenvalues -- -0.01356 0.01103 0.01251 0.03067 0.03130
17224	Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564
17225	Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13129
17226	Alpha virt. eigenvalues -- 0.14254 0.14758 0.14981 0.16170 0.17405
17227	Alpha virt. eigenvalues -- 0.18794 0.19292 0.19663 0.20493 0.20920
17228	Alpha virt. eigenvalues -- 0.21659 0.22706 0.24158 0.25725 0.25822
17229	Alpha virt. eigenvalues -- 0.26400 0.26726 0.27593 0.28351 0.28725
17230	Alpha virt. eigenvalues -- 0.29361 0.30006 0.30738 0.31103 0.31608
17231	Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36135
17232	Alpha virt. eigenvalues -- 0.37193 0.37264 0.37496 0.38733 0.39667
17233	Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45302 0.46082
17234	Alpha virt. eigenvalues -- 0.47146 0.47215 0.49503 0.50123 0.50792
17235	Alpha virt. eigenvalues -- 0.51876 0.53225 0.53831 0.56499 0.56910
17236	Alpha virt. eigenvalues -- 0.59944 0.61736 0.62947 0.65539 0.68810
17237	Alpha virt. eigenvalues -- 0.69443 0.69874 0.73504 0.77412 0.78031
17238	Alpha virt. eigenvalues -- 0.80362 0.80968 0.82216 0.83633 0.83732
17239	Alpha virt. eigenvalues -- 0.85169 0.85958 0.88695 0.90391 0.94595
17240	Alpha virt. eigenvalues -- 0.95416 0.95999 0.98570 0.98866 1.00148
17241	Alpha virt. eigenvalues -- 1.02865 1.05444 1.06019 1.06628 1.07961
17242	Alpha virt. eigenvalues -- 1.09222 1.09723 1.10677 1.13117 1.14550
17243	Alpha virt. eigenvalues -- 1.15438 1.16743 1.17046 1.18054 1.19531
17244	Alpha virt. eigenvalues -- 1.20642 1.21975 1.22568 1.25391 1.26206
17245	Alpha virt. eigenvalues -- 1.27908 1.31192 1.31437 1.32158 1.32378
17246	Alpha virt. eigenvalues -- 1.35592 1.37286 1.43613 1.43787 1.44848
17247	Alpha virt. eigenvalues -- 1.46705 1.50587 1.53192 1.56603 1.60802
17248	Alpha virt. eigenvalues -- 1.69292 1.69452 1.77139 1.78467 1.84207
17249	Alpha virt. eigenvalues -- 1.85191 1.89606 1.90915 1.93426 1.98707
17250	Alpha virt. eigenvalues -- 2.00152 2.01364 2.02861 2.07457 2.10331
17251	Alpha virt. eigenvalues -- 2.13796 2.14972 2.16422 2.19648 2.22447
17252	Alpha virt. eigenvalues -- 2.23591 2.26409 2.27768 2.29699 2.30478
17253	Alpha virt. eigenvalues -- 2.32244 2.33709 2.37236 2.38048 2.41720
17254	Alpha virt. eigenvalues -- 2.42314 2.43398 2.47606 2.48429 2.49790
17255	Alpha virt. eigenvalues -- 2.50310 2.54002 2.56037 2.56972 2.57662
17256	Alpha virt. eigenvalues -- 2.62053 2.63043 2.64379 2.68033 2.69171
17257	Alpha virt. eigenvalues -- 2.70539 2.71466 2.74634 2.80149 2.80401
17258	Alpha virt. eigenvalues -- 2.80946 2.82351 2.82583 2.85053 2.88349
17259	Alpha virt. eigenvalues -- 2.88544 2.90572 2.92118 2.92597 2.94399
17260	Alpha virt. eigenvalues -- 2.94457 2.98434 3.00863 3.01510 3.05081
17261	Alpha virt. eigenvalues -- 3.07231 3.08586 3.09635 3.13244 3.14288
17262	Alpha virt. eigenvalues -- 3.14937 3.19251 3.19877 3.22311 3.25459
17263	Alpha virt. eigenvalues -- 3.26011 3.28267 3.31351 3.31575 3.33875
17264	Alpha virt. eigenvalues -- 3.35902 3.38901 3.39469 3.39978 3.45820
17265	Alpha virt. eigenvalues -- 3.46807 3.51372 3.52257 3.52996 3.54107
17266	Alpha virt. eigenvalues -- 3.58287 3.63372 3.69944 3.73566 3.77781
17267	Alpha virt. eigenvalues -- 3.78830 3.79554 3.85481 3.87100 3.89521
17268	Alpha virt. eigenvalues -- 3.96117 3.96666 3.99908 4.03624 4.07543
17269	Alpha virt. eigenvalues -- 4.11753 4.14787 4.16933 4.28858 4.29224
17270	Alpha virt. eigenvalues -- 4.31486 4.37354 4.39433 4.45996 4.53099
17271	Alpha virt. eigenvalues -- 4.70332 5.03460 5.07576 5.16572 5.34670
17272	Alpha virt. eigenvalues -- 5.39261 5.40971 5.48852 5.57360 5.71004
17273	Alpha virt. eigenvalues -- 5.73091 5.80218 5.80645 5.81009 5.82291
17274	Alpha virt. eigenvalues -- 5.82541 5.85158 5.88946 5.91157 5.93616
17275	Alpha virt. eigenvalues -- 5.93722 5.96945 6.00472 6.06826 6.11254
17276	Alpha virt. eigenvalues -- 6.15503 6.16375 6.19356 6.22217 6.23274
17277	Alpha virt. eigenvalues -- 6.24939 6.30940 6.34676 6.34834 6.36597
17278	Alpha virt. eigenvalues -- 6.44408 6.48433 6.49803 6.53102 6.54574
17279	Alpha virt. eigenvalues -- 6.58450 6.59612 6.61071 6.66166 6.71606
17280	Alpha virt. eigenvalues -- 6.72275 6.77385 6.83412 6.85521 6.86094
17281	Alpha virt. eigenvalues -- 6.92019 6.94037 6.97670 7.06206 7.06911
17282	Alpha virt. eigenvalues -- 7.11691 7.14385 7.16724 7.22718 7.24275
17283	Alpha virt. eigenvalues -- 7.24952 7.32298 7.36829 7.37174 7.44669
17284	Alpha virt. eigenvalues -- 7.45761 7.47666 7.48050 7.50771 7.56346
17285	Alpha virt. eigenvalues -- 7.57900 7.59803 7.60406 7.64956 7.73953
17286	Alpha virt. eigenvalues -- 7.75098 7.76925 7.77359 7.78828 7.85368
17287	Alpha virt. eigenvalues -- 7.91678 7.92232 7.94389 7.96746 8.00821
17288	Alpha virt. eigenvalues -- 8.01111 8.02004 8.03353 8.05059 8.06719
17289	Alpha virt. eigenvalues -- 8.07196 8.09586 8.13924 8.16714 8.19907
17290	Alpha virt. eigenvalues -- 8.20384 8.23230 8.23975 8.27781 8.30424
17291	Alpha virt. eigenvalues -- 8.32206 8.34280 8.38231 8.41387 8.42934
17292	Alpha virt. eigenvalues -- 8.45361 8.46130 8.50757 8.52089 8.54786
17293	Alpha virt. eigenvalues -- 8.56046 8.59305 8.61304 8.67125 8.69972
17294	Alpha virt. eigenvalues -- 8.70718 8.76671 8.82920 8.84061 8.85925
17295	Alpha virt. eigenvalues -- 8.86728 8.88109 8.89540 8.89777 8.93203
17296	Alpha virt. eigenvalues -- 8.95808 8.96906 9.01106 9.08593 9.09396
17297	Alpha virt. eigenvalues -- 9.14664 9.16042 9.36608 9.40303 9.43731
17298	Alpha virt. eigenvalues -- 9.53171 9.65836 9.70560 9.71767 9.76941
17299	Alpha virt. eigenvalues -- 9.78767 9.88982 9.89787 9.93452 9.95947
17300	Alpha virt. eigenvalues -- 10.03304 10.07488 10.24972 10.39653 10.40595
17301	Alpha virt. eigenvalues -- 10.47853 10.56283 10.65518 10.70945 10.92139
17302	Alpha virt. eigenvalues -- 11.27397 11.39615 11.65759 11.75996 11.80608
17303	Alpha virt. eigenvalues -- 11.92031 12.02639 12.15308 13.31062 14.63432
17304	Alpha virt. eigenvalues -- 15.15282 24.72508 28.74028 29.02040 29.10877
17305	Alpha virt. eigenvalues -- 29.17017 38.27971 84.14571 148.08788 197.59706
17306	Alpha virt. eigenvalues -- 451.16191
17307	Condensed to atoms (all electrons):
17308	1 2 3 4 5 6
17309	1 S 15.603826 0.316378 0.353866 -0.005048 -0.000629 -0.000506
17310	2 H 0.316378 0.493366 -0.008796 0.058134 -0.005480 -0.005673
17311	3 H 0.353866 -0.008796 0.593929 0.006060 -0.000174 -0.000168
17312	4 N -0.005048 0.058134 0.006060 6.651918 0.298673 0.301611
17313	5 H -0.000629 -0.005480 -0.000174 0.298673 0.579960 0.006052
17314	6 H -0.000506 -0.005673 -0.000168 0.301611 0.006052 0.573967
17315	7 C 0.003511 -0.012498 -0.001021 0.271763 -0.042387 -0.040722
17316	8 H 0.000280 0.001997 0.000023 -0.054415 0.002668 0.002635
17317	9 H 0.001045 -0.000175 0.000073 -0.054165 -0.014037 -0.001184
17318	10 H 0.001033 -0.000159 0.000073 -0.054313 -0.001299 -0.013918
17319	7 8 9 10
17320	1 S 0.003511 0.000280 0.001045 0.001033
17321	2 H -0.012498 0.001997 -0.000175 -0.000159
17322	3 H -0.001021 0.000023 0.000073 0.000073
17323	4 N 0.271763 -0.054415 -0.054165 -0.054313
17324	5 H -0.042387 0.002668 -0.014037 -0.001299
17325	6 H -0.040722 0.002635 -0.001184 -0.013918
17326	7 C 4.611063 0.395907 0.415838 0.416073
17327	8 H 0.395907 0.646769 -0.017175 -0.017026
17328	9 H 0.415838 -0.017175 0.633455 -0.013611
17329	10 H 0.416073 -0.017026 -0.013611 0.633518
17330	Mulliken charges:
17331	1
17332	1 S -0.273757
17333	2 H 0.162907
17334	3 H 0.056135
17335	4 N -0.420219
17336	5 H 0.176652
17337	6 H 0.177906
17338	7 C -0.017527
17339	8 H 0.038336
17340	9 H 0.049937
17341	10 H 0.049630
17342	Sum of Mulliken charges = -0.00000
17343	Mulliken charges with hydrogens summed into heavy atoms:
17344	1
17345	1 S -0.054715
17346	4 N -0.065661
17347	7 C 0.120376
17348	APT charges:
17349	1
17350	1 S -0.270246
17351	2 H 0.275505
17352	3 H 0.036168
17353	4 N -0.504838
17354	5 H 0.124075
17355	6 H 0.122413
17356	7 C 0.297755
17357	8 H -0.065659
17358	9 H -0.007749
17359	10 H -0.007424
17360	Sum of APT charges = 0.00000
17361	APT charges with hydrogens summed into heavy atoms:
17362	1
17363	1 S 0.041426
17364	4 N -0.258349
17365	7 C 0.216923
17366	Electronic spatial extent (au): <R**2>= 547.5067
17367	Charge= -0.0000 electrons
17368	Dipole moment (field-independent basis, Debye):
17369	X= 2.5572 Y= -1.6424 Z= -0.0036 Tot= 3.0391
17370	Quadrupole moment (field-independent basis, Debye-Ang):
17371	XX= -27.4000 YY= -26.1107 ZZ= -29.5775
17372	XY= 0.2507 XZ= -0.0148 YZ= 0.0028
17373	Traceless Quadrupole moment (field-independent basis, Debye-Ang):
17374	XX= 0.2961 YY= 1.5854 ZZ= -1.8815
17375	XY= 0.2507 XZ= -0.0148 YZ= 0.0028
17376	Octapole moment (field-independent basis, Debye-Ang**2):
17377	XXX= 15.4147 YYY= 5.8228 ZZZ= 0.0091 XYY= 2.8534
17378	XXY= -5.7373 XXZ= -0.0357 XZZ= 6.7175 YZZ= -5.4239
17379	YYZ= 0.0088 XYZ= 0.0113
17380	Hexadecapole moment (field-independent basis, Debye-Ang**3):
17381	XXXX= -243.0358 YYYY= -421.3191 ZZZZ= -51.2099 XXXY= 115.8767
17382	XXXZ= -0.0387 YYYX= 113.5317 YYYZ= -0.0228 ZZZX= 0.0307
17383	ZZZY= -0.0077 XXYY= -118.6699 XXZZ= -48.0466 YYZZ= -88.5681
17384	XXYZ= 0.0251 YYXZ= 0.0238 ZZXY= 41.4404
17385	N-N= 1.020436606499D+02 E-N=-1.377089520736D+03 KE= 4.941820194732D+02
17386	Exact polarizability: 54.039 -5.365 58.990 -0.104 -0.008 48.331
17387	Approx polarizability: 73.940 -2.917 76.520 -0.149 -0.013 67.522
17388	Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
17389	-------------------------------------------------------------------
17390	Center Atomic Forces (Hartrees/Bohr)
17391	Number Number X Y Z
17392	-------------------------------------------------------------------
17393	1 16 0.000000088 -0.000000384 -0.000001043
17394	2 1 -0.000000308 0.000000254 -0.000003400
17395	3 1 0.000000122 0.000000203 0.000000595
17396	4 7 -0.000185487 -0.000006906 -0.010005292
17397	5 1 0.003785803 0.000105188 0.005127159
17398	6 1 -0.003602269 -0.000100904 0.004895360
17399	7 6 0.000001983 0.000001970 -0.000245695
17400	8 1 0.000000341 0.000000042 -0.000000124
17401	9 1 -0.000085010 -0.000003539 0.000116398
17402	10 1 0.000084738 0.000004075 0.000116043
17403	-------------------------------------------------------------------
17404	Cartesian Forces: Max 0.010005292 RMS 0.002434641
17405	NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
17406	Re-enter D2Numr: normal mode 24 step-down number 1
17407	Max difference between Dipole analytic and numerical normal mode 1st derivatives:
17408	I= 2 ID= 20 Difference= 1.7638400088D-04
17409	Max difference between Dipole analytic and numerical normal mode 2nd derivatives:
17410	I= 1 ID= 22 Difference= 8.8044687530D-03
17411	Recovering previously computed normal modes.
17412	Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
17413	activities (A**4/AMU), depolarization ratios for plane and unpolarized
17414	incident light, reduced masses (AMU), force constants (mDyne/A),
17415	and normal coordinates:
17416	1 2 3
17417	A" A' A"
17418	Frequencies -- 45.8286 45.8473 66.0945
17419	Red. masses -- 1.0784 3.0858 1.0648
17420	Frc consts -- 0.0013 0.0038 0.0027
17421	IR Inten -- 12.6689 1.7689 0.5057
17422	Atom AN X Y Z X Y Z X Y Z
17423	1 16 -0.00 0.00 -0.03 0.04 -0.14 -0.00 0.00 -0.00 0.03
17424	2 1 -0.00 -0.00 -0.07 0.20 0.10 -0.00 0.00 0.00 -0.18
17425	3 1 0.00 -0.00 0.96 -0.21 0.00 0.00 -0.00 0.00 -0.23
17426	4 7 -0.00 -0.00 -0.05 0.12 0.03 -0.00 0.00 0.00 -0.05
17427	5 1 -0.02 0.08 -0.03 0.12 -0.13 0.00 -0.23 0.19 0.12
17428	6 1 0.02 -0.08 -0.03 0.12 -0.13 -0.00 0.23 -0.19 0.12
17429	7 6 0.00 -0.00 0.04 -0.20 0.27 0.00 -0.00 0.00 -0.01
17430	8 1 0.00 -0.00 0.18 -0.47 0.12 0.00 -0.00 0.00 0.48
17431	9 1 -0.05 0.10 0.00 -0.20 0.44 -0.00 -0.32 0.27 -0.25
17432	10 1 0.05 -0.10 0.00 -0.19 0.44 0.00 0.32 -0.27 -0.25
17433	4 5 6
17434	A' A' A"
17435	Frequencies -- 141.6591 295.4042 304.0142
17436	Red. masses -- 4.0495 1.0719 1.0206
17437	Frc consts -- 0.0479 0.0551 0.0556
17438	IR Inten -- 15.8568 13.4310 12.0799
17439	Atom AN X Y Z X Y Z X Y Z
17440	1 16 -0.14 0.12 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.01
17441	2 1 -0.08 0.26 0.00 -0.36 -0.52 0.00 0.00 0.00 0.39
17442	3 1 -0.28 0.19 0.00 0.66 -0.37 -0.00 -0.00 0.00 -0.01
17443	4 7 0.31 -0.24 0.00 0.04 0.00 0.00 -0.00 0.00 0.03
17444	5 1 0.31 -0.39 -0.00 0.04 -0.00 0.00 0.38 -0.28 -0.24
17445	6 1 0.31 -0.39 0.00 0.04 -0.00 -0.00 -0.38 0.28 -0.24
17446	7 6 0.02 -0.02 0.00 -0.01 0.04 0.00 0.00 -0.00 0.00
17447	8 1 -0.22 -0.16 -0.00 -0.06 0.01 0.00 0.00 -0.00 0.27
17448	9 1 0.03 0.14 -0.00 -0.01 0.08 -0.00 -0.23 0.13 -0.17
17449	10 1 0.03 0.14 0.00 -0.01 0.08 0.00 0.23 -0.13 -0.17
17450	7 8 9
17451	A" A' A"
17452	Frequencies -- 515.5817 850.0377 982.6809
17453	Red. masses -- 1.0532 1.2335 1.0478
17454	Frc consts -- 0.1650 0.5251 0.5962
17455	IR Inten -- 16.1942 133.3509 0.3061
17456	Atom AN X Y Z X Y Z X Y Z
17457	1 16 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00
17458	2 1 0.00 0.00 0.91 0.00 -0.01 -0.00 0.00 0.00 0.03
17459	3 1 -0.00 0.00 -0.01 -0.05 0.03 0.00 -0.00 0.00 0.00
17460	4 7 0.00 0.00 -0.06 0.01 -0.13 -0.00 0.00 0.00 0.01
17461	5 1 -0.21 0.16 0.10 -0.19 0.61 0.10 0.17 0.43 -0.13
17462	6 1 0.21 -0.16 0.10 -0.19 0.61 -0.10 -0.17 -0.43 -0.13
17463	7 6 -0.00 -0.00 0.00 0.03 0.02 -0.00 -0.00 -0.00 0.06
17464	8 1 0.00 0.00 0.00 -0.23 -0.13 0.00 -0.00 -0.00 -0.26
17465	9 1 0.06 0.02 0.04 0.01 0.18 -0.02 -0.30 -0.34 -0.15
17466	10 1 -0.06 -0.02 0.04 0.01 0.18 0.02 0.30 0.34 -0.15
17467	10 11 12
17468	A' A' A'
17469	Frequencies -- 1048.6842 1173.0550 1240.7321
17470	Red. masses -- 3.7413 1.3746 1.0358
17471	Frc consts -- 2.4242 1.1145 0.9395
17472	IR Inten -- 11.2944 4.3435 11.3681
17473	Atom AN X Y Z X Y Z X Y Z
17474	1 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 0.00
17475	2 1 0.00 0.02 0.00 0.02 0.01 -0.00 0.40 0.66 -0.00
17476	3 1 0.01 -0.01 0.00 0.02 -0.01 -0.00 0.55 -0.31 -0.00
17477	4 7 -0.20 -0.24 0.00 0.09 -0.05 0.00 -0.00 -0.00 0.00
17478	5 1 -0.17 -0.40 -0.02 -0.06 0.20 0.08 -0.01 0.02 0.00
17479	6 1 -0.17 -0.40 0.02 -0.06 0.20 -0.08 -0.01 0.02 -0.00
17480	7 6 0.19 0.31 0.00 -0.13 0.06 -0.00 0.00 -0.01 -0.00
17481	8 1 0.40 0.40 -0.00 0.51 0.42 0.00 -0.01 -0.02 0.00
17482	9 1 0.18 0.06 0.00 -0.04 -0.46 0.08 -0.00 0.01 -0.00
17483	10 1 0.18 0.06 -0.00 -0.04 -0.46 -0.08 -0.00 0.01 0.00
17484	13 14 15
17485	A" A' A'
17486	Frequencies -- 1341.7046 1463.9041 1501.2288
17487	Red. masses -- 1.3512 1.1582 1.0492
17488	Frc consts -- 1.4331 1.4624 1.3932
17489	IR Inten -- 0.0158 3.2211 3.7107
17490	Atom AN X Y Z X Y Z X Y Z
17491	1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00
17492	2 1 0.00 0.00 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.00
17493	3 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00
17494	4 7 0.00 0.00 -0.10 -0.01 -0.01 -0.00 0.01 -0.01 -0.00
17495	5 1 -0.26 -0.46 0.10 0.02 0.02 -0.02 -0.00 0.01 0.01
17496	6 1 0.26 0.46 0.10 0.02 0.02 0.02 -0.00 0.01 -0.01
17497	7 6 -0.00 -0.00 0.14 -0.08 -0.08 0.00 0.03 -0.05 -0.00
17498	8 1 -0.00 -0.00 -0.32 0.42 0.22 0.00 0.44 0.22 0.00
17499	9 1 -0.31 -0.20 -0.08 0.34 0.43 0.27 -0.44 0.26 -0.34
17500	10 1 0.31 0.20 -0.08 0.34 0.43 -0.27 -0.44 0.26 0.34
17501	16 17 18
17502	A" A' A'
17503	Frequencies -- 1518.3409 1660.2702 2444.1335
17504	Red. masses -- 1.0324 1.0825 1.0398
17505	Frc consts -- 1.4023 1.7581 3.6599
17506	IR Inten -- 7.4522 22.1102 561.3410
17507	Atom AN X Y Z X Y Z X Y Z
17508	1 16 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.02 0.00
17509	2 1 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.84 -0.54 -0.00
17510	3 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.03 0.00
17511	4 7 -0.00 -0.00 -0.02 -0.06 -0.04 0.00 0.00 -0.00 -0.00
17512	5 1 -0.04 -0.07 0.01 0.53 0.21 -0.41 0.01 -0.01 0.00
17513	6 1 0.04 0.07 0.01 0.53 0.21 0.41 0.01 -0.01 -0.00
17514	7 6 0.00 0.00 -0.04 -0.01 0.02 -0.00 0.00 0.00 -0.00
17515	8 1 -0.00 -0.00 0.68 0.01 0.04 0.00 -0.02 0.00 0.00
17516	9 1 0.06 -0.50 0.05 -0.03 -0.05 -0.01 0.00 -0.01 -0.01
17517	10 1 -0.06 0.50 0.05 -0.03 -0.05 0.01 0.00 -0.01 0.01
17518	19 20 21
17519	A' A' A'
17520	Frequencies -- 2692.6701 2989.2090 3064.0497
17521	Red. masses -- 1.0380 1.0506 1.0837
17522	Frc consts -- 4.4341 5.5310 5.9943
17523	IR Inten -- 0.7718 69.6913 23.4632
17524	Atom AN X Y Z X Y Z X Y Z
17525	1 16 -0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00
17526	2 1 -0.03 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00
17527	3 1 0.48 0.88 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00
17528	4 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00
17529	5 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01
17530	6 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01
17531	7 6 -0.00 0.00 -0.00 0.01 -0.06 0.00 0.08 -0.03 -0.00
17532	8 1 0.00 -0.00 -0.00 -0.47 0.79 -0.00 -0.18 0.31 -0.00
17533	9 1 -0.00 0.00 0.00 0.17 -0.02 -0.22 -0.37 0.02 0.54
17534	10 1 -0.00 0.00 -0.00 0.17 -0.02 0.22 -0.37 0.02 -0.54
17535	22 23 24
17536	A" A' A"
17537	Frequencies -- 3096.5710 3503.5458 3580.7294
17538	Red. masses -- 1.1037 1.0489 1.0942
17539	Frc consts -- 6.2353 7.5859 8.2657
17540	IR Inten -- 18.7964 0.4059 5.3396
17541	Atom AN X Y Z X Y Z X Y Z
17542	1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00
17543	2 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00
17544	3 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00
17545	4 7 0.00 0.00 0.00 -0.06 -0.01 0.00 -0.00 -0.00 -0.08
17546	5 1 -0.01 0.01 -0.01 0.39 0.03 0.59 0.42 0.01 0.57
17547	6 1 0.01 -0.01 -0.01 0.39 0.03 -0.59 -0.42 -0.01 0.57
17548	7 6 -0.00 -0.00 -0.09 -0.00 0.00 0.00 -0.00 0.00 -0.00
17549	8 1 0.00 -0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.00
17550	9 1 -0.42 0.03 0.56 0.01 -0.00 -0.01 -0.01 -0.00 0.01
17551	10 1 0.42 -0.03 0.56 0.01 -0.00 0.01 0.01 0.00 0.01
17552
17553	-------------------
17554	- Thermochemistry -
17555	-------------------
17556	Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
17557	Atom 1 has atomic number 16 and mass 31.97207
17558	Atom 2 has atomic number 1 and mass 1.00783
17559	Atom 3 has atomic number 1 and mass 1.00783
17560	Atom 4 has atomic number 7 and mass 14.00307
17561	Atom 5 has atomic number 1 and mass 1.00783
17562	Atom 6 has atomic number 1 and mass 1.00783
17563	Atom 7 has atomic number 6 and mass 12.00000
17564	Atom 8 has atomic number 1 and mass 1.00783
17565	Atom 9 has atomic number 1 and mass 1.00783
17566	Atom 10 has atomic number 1 and mass 1.00783
17567	Molecular mass: 65.02992 amu.
17568	Principal axes and moments of inertia in atomic units:
17569	1 2 3
17570	Eigenvalues -- 84.92830 760.97618 825.26166
17571	X -0.58516 0.81092 0.00000
17572	Y 0.81092 0.58516 0.00000
17573	Z 0.00000 0.00000 1.00000
17574	This molecule is an asymmetric top.
17575	Rotational symmetry number 1.
17576	Rotational temperatures (Kelvin) 1.01985 0.11382 0.10495
17577	Rotational constants (GHZ): 21.25017 2.37161 2.18687
17578	Zero-point vibrational energy 212731.8 (Joules/Mol)
17579	50.84412 (Kcal/Mol)
17580	Warning -- explicit consideration of 7 degrees of freedom as
17581	vibrations may cause significant error
17582	Vibrational temperatures: 65.94 65.96 95.10 203.82 425.02
17583	(Kelvin) 437.41 741.81 1223.01 1413.86 1508.82
17584	1687.76 1785.14 1930.41 2106.23 2159.93
17585	2184.55 2388.76 3516.56 3874.15 4300.81
17586	4408.48 4455.27 5040.82 5151.87
17587
17588	Zero-point correction= 0.081025 (Hartree/Particle)
17589	Thermal correction to Energy= 0.088254
17590	Thermal correction to Enthalpy= 0.089198
17591	Thermal correction to Gibbs Free Energy= 0.048862
17592	Sum of electronic and zero-point Energies= -495.280833
17593	Sum of electronic and thermal Energies= -495.273604
17594	Sum of electronic and thermal Enthalpies= -495.272660
17595	Sum of electronic and thermal Free Energies= -495.312997
17596
17597	E (Thermal) CV S
17598	KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
17599	Total 55.380 20.468 84.895
17600	Electronic 0.000 0.000 0.000
17601	Translational 0.889 2.981 38.435
17602	Rotational 0.889 2.981 25.481
17603	Vibrational 53.603 14.507 20.978
17604	Vibration 1 0.595 1.979 4.990
17605	Vibration 2 0.595 1.979 4.989
17606	Vibration 3 0.597 1.970 4.266
17607	Vibration 4 0.615 1.912 2.781
17608	Vibration 5 0.690 1.682 1.443
17609	Vibration 6 0.695 1.666 1.395
17610	Vibration 7 0.871 1.215 0.620
17611	Q Log10(Q) Ln(Q)
17612	Total Bot 0.335149D-22 -22.474763 -51.750054
17613	Total V=0 0.622638D+15 14.794235 34.064986
17614	Vib (Bot) 0.196680D-34 -34.706240 -79.914070
17615	Vib (Bot) 1 0.451253D+01 0.654420 1.506858
17616	Vib (Bot) 2 0.451068D+01 0.654242 1.506448
17617	Vib (Bot) 3 0.312203D+01 0.494437 1.138483
17618	Vib (Bot) 4 0.143474D+01 0.156773 0.360984
17619	Vib (Bot) 5 0.645440D+00 -0.190144 -0.437824
17620	Vib (Bot) 6 0.624131D+00 -0.204724 -0.471395
17621	Vib (Bot) 7 0.314337D+00 -0.502604 -1.157289
17622	Vib (V=0) 0.365391D+03 2.562758 5.900969
17623	Vib (V=0) 1 0.504015D+01 0.702443 1.617436
17624	Vib (V=0) 2 0.503831D+01 0.702285 1.617070
17625	Vib (V=0) 3 0.366181D+01 0.563696 1.297959
17626	Vib (V=0) 4 0.201937D+01 0.305215 0.702784
17627	Vib (V=0) 5 0.131645D+01 0.119405 0.274939
17628	Vib (V=0) 6 0.129971D+01 0.113847 0.262143
17629	Vib (V=0) 7 0.109060D+01 0.037665 0.086728
17630	Electronic 0.100000D+01 0.000000 0.000000
17631	Translational 0.206122D+08 7.314124 16.841392
17632	Rotational 0.826710D+05 4.917353 11.322624
17633	*** Axes restored to original set ***
17634	-------------------------------------------------------------------
17635	Center Atomic Forces (Hartrees/Bohr)
17636	Number Number X Y Z
17637	-------------------------------------------------------------------
17638	1 16 -0.000000300 0.000000000 0.000000183
17639	2 1 -0.000000034 -0.000000000 -0.000000169
17640	3 1 0.000000289 0.000000000 -0.000000013
17641	4 7 0.000000169 -0.000000000 0.000000380
17642	5 1 -0.000000036 -0.000000006 -0.000000178
17643	6 1 -0.000000036 0.000000006 -0.000000178
17644	7 6 0.000000127 -0.000000000 -0.000000080
17645	8 1 -0.000000082 -0.000000000 0.000000254
17646	9 1 -0.000000048 0.000000078 -0.000000099
17647	10 1 -0.000000048 -0.000000078 -0.000000099
17648	-------------------------------------------------------------------
17649	Cartesian Forces: Max 0.000000380 RMS 0.000000142
17650
17651	**********************************************************************
17652
17653	Second-order Perturbative Anharmonic Analysis
17654
17655	**********************************************************************
17656
17657	==================================================
17658	Reference System
17659	==================================================
17660
17661	NOTE: The system is set in Eckart orientation for the anharmonic
17662	treatment.
17663
17664	Atom X Y Z
17665	----------------------------------------------------------------
17666	S -1.7183851594623 -0.0883810323781 0.0000000000000
17667	H -0.4538193046670 0.4137865119109 -0.0000000000000
17668	H -2.2825026185751 1.1279762996690 -0.0000000000000
17669	N 1.6119914978915 0.7216795980364 -0.0000000000000
17670	H 1.9508256942039 1.2156261952707 0.8147155383163
17671	H 1.9508256942039 1.2156261952707 -0.8147155383163
17672	C 2.0576051468605 -0.6747492061621 -0.0000000000000
17673	H 3.1442787086034 -0.8065164250964 0.0000000000000
17674	H 1.6535135322454 -1.1779298461640 0.8775890144531
17675	H 1.6535135322454 -1.1779298461640 -0.8775890144531
17676	----------------------------------------------------------------
17677
17678	==================================================
17679	Analysis of the Rotor Symmetry
17680	==================================================
17681
17682	Framework Group : CS
17683	Rotor Type : Asymmetric Top
17684	Asymm. param. : Kappa = -0.980618
17685	Inertia moments : X= 84.92830 , Y= 760.97618 , Z= 825.26166
17686	Representation : IIIr Representation, Ix < Iy < Iz
17687
17688	Axes Definition for the Symmetric-Top Representation
17689	----------------------------------------------------
17690	Axis Z automatically chosen to be collinear with X from Eckart orient.
17691	NOTE: In Vibro-rotational analysis, this will be referred to as the
17692	spectroscopic orientation.
17693
17694	==================================================
17695	Data Source Definition
17696	==================================================
17697
17698	Main data sources
17699	-----------------
17700	Harmonic data taken from: current calculation
17701	Anharmonic data taken from: current calculation
17702
17703	==================================================
17704	Input Data Extraction and Preparation
17705	==================================================
17706
17707	Data for Harmonic Potential Energy Surface
17708	------------------------------------------
17709
17710	Definition of the model system: Active modes
17711	--------------------------------------------
17712	The 24 Active Modes are:
17713	1 2 3 4 5 6 7 8 9 10 11 12 13
17714	14 15 16 17 18 19 20 21 22 23 24
17715
17716	Data for Anharmonic Potential Energy Surface
17717	--------------------------------------------
17718	WARNING: Unreliable QUARTIC force constant i= 9,j= 9,k= 20,l= 20
17719	- Fjjii = 0.32532079 while Fiijj is NULL
17720	WARNING: Unreliable QUARTIC force constant i= 9,j= 9,k= 11,l= 11
17721	- Fjjii is NULL while Fiijj = -0.24092707
17722	WARNING: Unreliable QUARTIC force constant i= 8,j= 8,k= 9,l= 9
17723	- Fjjii is NULL while Fiijj = 0.22748185
17724	WARNING: Unreliable QUARTIC force constant i= 7,j= 7,k= 21,l= 21
17725	- Fjjii is NULL while Fiijj = 0.20872870
17726	WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 24,l= 24
17727	- Fjjii = 1.90057781 while Fiijj is NULL
17728	WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 13,l= 13
17729	- Fjjii is NULL while Fiijj = -0.37690591
17730	WARNING: Unreliable QUARTIC force constant i= 4,j= 4,k= 19,l= 19
17731	- Fjjii = -0.05280998 while Fiijj is NULL
17732	WARNING: Unreliable CUBIC force constant i= 4,j= 3,k= 11
17733	- Fjik is NULL while Fijk = -0.11715740
17734	WARNING: Unreliable CUBIC force constant i= 4,j= 17,k= 18
17735	- Fjik = -0.09592311 while Fijk is NULL
17736	WARNING: Unreliable QUARTIC force constant i= 2,j= 2,k= 4,l= 4
17737	- Fjjii is NULL while Fiijj = 0.05618133
17738	WARNING: Unreliable QUARTIC force constant i= 17,j= 17,k= 4,l= 4
17739	- Fjjii is NULL while Fiijj = 0.03792232
17740	WARNING: Unreliable QUARTIC force constant i= 1,j= 1,k= 4,l= 4
17741	- Fjjii = 0.02975309 while Fiijj is NULL
17742	WARNING: Unreliable QUARTIC force constant i= 16,j= 16,k= 4,l= 4
17743	- Fjjii = 0.02243338 while Fiijj is NULL
17744
17745	Data for Electric Dipole
17746	------------------------
17747	Property available.
17748
17749	==================================================
17750	Vibro-Rotational Analysis Based on Symmetry
17751	==================================================
17752
17753	Representation A'
17754	------------------
17755	X Translation
17756	Y Translation
17757	Z Rotation
17758	15 Vibrations with frequencies:
17759	3503.55 3064.05 2989.21 2692.67 2444.13 1660.27
17760	1501.23 1463.90 1240.73 1173.06 1048.68 850.04
17761	295.40 141.66 45.85
17762
17763	Representation A"
17764	------------------
17765	Z Translation
17766	X Rotation
17767	Y Rotation
17768	9 Vibrations with frequencies:
17769	3580.73 3096.57 1518.34 1341.70 982.68 515.58
17770	304.01 66.09 45.83
17771
17772	Input/Output information
17773	------------------------
17774	Normal modes will be PRINTED in DESCENDING order (imag. freq. first)
17775	and sorted by irreducible representation
17776	The connection between this new numbering (A) and the one used before
17777	(H) is reported in the present equivalency table:
17778	----+------+------+------+------+------+------+------+------+------+
17779	(H) \| 1\| 2\| 3\| 4\| 5\| 6\| 7\| 8\| 9\|
17780	(A) \| 24\| 15\| 23\| 14\| 13\| 22\| 21\| 12\| 20\|
17781	----+------+------+------+------+------+------+------+------+------+
17782	----+------+------+------+------+------+------+------+------+------+
17783	(H) \| 10\| 11\| 12\| 13\| 14\| 15\| 16\| 17\| 18\|
17784	(A) \| 11\| 10\| 9\| 19\| 8\| 7\| 18\| 6\| 5\|
17785	----+------+------+------+------+------+------+------+------+------+
17786	----+------+------+------+------+------+------+
17787	(H) \| 19\| 20\| 21\| 22\| 23\| 24\|
17788	(A) \| 4\| 3\| 2\| 17\| 1\| 16\|
17789	----+------+------+------+------+------+------+
17790
17791	Normal modes will be READ in ASCENDING order (imag. freq. first)
17792
17793	TIP: To use the same numbering as in the whole output, use the option
17794	"Print=NMOrder=AscNoIrrep" in the "ReadAnharm section"
17795
17796	TIP: To use the same numbering for reading and printing, use the option
17797	"DataSrc=NMOrder=Print" in the "ReadAnharm section"
17798
17799	Analysis of symmetry-allowed terms
17800	----------------------------------
17801
17802	Possible Symmetry allowed
17803	Coriolis couplings: 900 435
17804	Third derivatives : 2600 1355
17805	Fourth derivatives: total 17550 8955
17806	(ii\|jj) 300 300
17807	(ii\|jk) 6624 3384
17808
17809	==================================================
17810	Coriolis Couplings
17811	==================================================
17812
17813	Coriolis Couplings along the X axis
17814	-----------------------------------
17815	1 2 3 4 5
17816	1 0.000000D+00
17817	2 0.000000D+00 0.000000D+00
17818	3 0.000000D+00 0.000000D+00 0.000000D+00
17819	4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17820	5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17821	6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17822	7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17823	8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17824	9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17825	10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17826	11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17827	12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17828	13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17829	14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17830	15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17831	16 -0.230513D-01 0.000000D+00 -0.417881D-02 0.000000D+00 0.000000D+00
17832	17 -0.913622D-02 0.317091D-01 0.237941D-01 0.000000D+00 0.574111D-02
17833	18 0.107362D+00 0.227930D+00 0.212810D-01 0.309311D-02 -0.136871D-01
17834	19 -0.590593D+00 -0.434628D+00 -0.202370D+00 0.139064D-02 0.000000D+00
17835	20 -0.542685D+00 0.548929D+00 0.261372D+00 0.000000D+00 0.972756D-02
17836	21 0.186587D+00 -0.776488D-01 -0.320454D-01 -0.176212D-01 0.326813D+00
17837	22 -0.343557D+00 0.219681D+00 0.691643D-01 -0.130174D-01 0.139922D+00
17838	23 0.184726D+00 0.262676D+00 0.603665D-01 -0.220293D+00 -0.871884D-01
17839	24 -0.171577D-01 0.498712D-02 -0.131849D-01 0.845428D+00 0.333217D-02
17840	6 7 8 9 10
17841	6 0.000000D+00
17842	7 0.000000D+00 0.000000D+00
17843	8 0.000000D+00 0.000000D+00 0.000000D+00
17844	9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17845	10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17846	11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17847	12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17848	13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17849	14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17850	15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17851	16 -0.917924D+00 -0.166133D-01 -0.745748D-01 -0.139144D-01 0.284557D-01
17852	17 0.828865D-01 -0.419218D+00 -0.791886D+00 -0.329186D-02 0.180799D+00
17853	18 -0.192922D-01 0.144302D+00 -0.521141D+00 0.171518D-01 -0.414534D+00
17854	19 0.157589D+00 -0.326721D+00 0.172407D+00 0.220275D-02 -0.137999D+00
17855	20 0.156283D+00 0.367243D+00 -0.110860D+00 0.175794D-01 -0.111816D+00
17856	21 0.902471D-01 -0.227325D-01 0.294122D-01 0.638576D+00 -0.180551D-01
17857	22 -0.155190D+00 -0.120021D+00 -0.462261D-02 0.265363D+00 0.231453D+00
17858	23 0.151460D+00 -0.251860D+00 0.338825D-01 -0.216915D+00 0.402113D+00
17859	24 0.375942D-01 -0.878022D-01 0.253943D-01 0.210187D+00 0.402277D-01
17860	11 12 13 14 15
17861	11 0.000000D+00
17862	12 0.000000D+00 0.000000D+00
17863	13 0.000000D+00 0.000000D+00 0.000000D+00
17864	14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17865	15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17866	16 0.352745D-01 0.202913D+00 0.952341D-02 0.448736D-01 -0.551223D-01
17867	17 0.898551D-01 0.549633D-01 -0.229171D-01 -0.564608D-01 0.733143D-01
17868	18 -0.166291D+00 -0.138242D+00 0.361247D-01 0.105788D+00 -0.129866D+00
17869	19 0.304461D+00 -0.269003D+00 0.204641D-02 -0.337207D-01 0.427095D-01
17870	20 0.631002D-01 -0.842405D-01 0.123114D-01 -0.260313D-01 0.304720D-01
17871	21 0.941455D-01 -0.973687D-01 0.528458D+00 -0.148207D-01 0.798669D-01
17872	22 0.882117D-01 0.241707D+00 0.251909D+00 0.130681D-01 0.836317D-02
17873	23 0.118469D+00 0.670029D-01 -0.316354D-01 -0.138587D+00 -0.171030D+00
17874	24 0.252102D+00 0.215199D-01 0.312637D+00 -0.959762D-01 0.150852D+00
17875	16 17 18 19 20
17876	16 0.000000D+00
17877	17 0.000000D+00 0.000000D+00
17878	18 0.000000D+00 0.000000D+00 0.000000D+00
17879	19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17880	20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17881	21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17882	22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17883	23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17884	24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17885	21 22 23 24
17886	21 0.000000D+00
17887	22 0.000000D+00 0.000000D+00
17888	23 0.000000D+00 0.000000D+00 0.000000D+00
17889	24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17890
17891	Coriolis Couplings along the Y axis
17892	-----------------------------------
17893	1 2 3 4 5
17894	1 0.000000D+00
17895	2 0.000000D+00 0.000000D+00
17896	3 0.000000D+00 0.000000D+00 0.000000D+00
17897	4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17898	5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17899	6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17900	7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17901	8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17902	9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17903	10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17904	11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17905	12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17906	13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17907	14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17908	15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17909	16 -0.804475D-02 0.000000D+00 0.517010D-02 0.000000D+00 0.946116D-02
17910	17 -0.755319D-02 -0.344962D-01 0.247959D-01 0.000000D+00 0.405287D-02
17911	18 0.104362D-01 0.744570D+00 -0.429474D+00 0.114079D-02 0.923451D-02
17912	19 -0.157081D+00 0.231353D+00 -0.300374D+00 0.000000D+00 -0.329189D-02
17913	20 -0.220251D+00 -0.100540D+00 0.281831D+00 0.118097D-02 -0.275199D-01
17914	21 -0.348602D+00 0.255097D-01 0.231208D-02 0.167204D-01 -0.823772D+00
17915	22 0.631772D+00 -0.223311D+00 -0.392735D+00 0.390008D-02 -0.352375D+00
17916	23 -0.384877D+00 -0.363937D+00 -0.638456D+00 -0.112137D+00 0.198761D+00
17917	24 -0.884316D-01 -0.886370D-01 -0.175553D+00 0.401815D+00 0.607545D-01
17918	6 7 8 9 10
17919	6 0.000000D+00
17920	7 0.000000D+00 0.000000D+00
17921	8 0.000000D+00 0.000000D+00 0.000000D+00
17922	9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17923	10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17924	11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17925	12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17926	13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17927	14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17928	15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17929	16 0.333119D+00 0.431628D-01 -0.180592D-02 -0.238613D-01 -0.282599D+00
17930	17 0.251485D-01 0.729330D+00 -0.365311D-01 -0.201007D-01 0.483502D+00
17931	18 -0.393150D-01 -0.267723D+00 -0.203835D+00 0.710774D-02 -0.372744D-01
17932	19 0.155603D+00 -0.943101D-01 0.330329D-01 -0.867453D-02 0.334401D+00
17933	20 0.237799D+00 0.234095D+00 0.222019D-01 -0.521727D-02 0.887785D-01
17934	21 0.168092D+00 -0.245654D-01 0.209759D-01 0.268533D+00 0.351502D-01
17935	22 -0.263767D+00 0.242876D-01 -0.212036D+00 0.108030D+00 0.307287D-01
17936	23 0.213124D+00 -0.137726D-01 -0.279823D+00 0.835425D-01 0.147104D+00
17937	24 0.793497D-01 -0.437835D-01 -0.681467D-01 -0.557002D+00 0.569529D-01
17938	11 12 13 14 15
17939	11 0.000000D+00
17940	12 0.000000D+00 0.000000D+00
17941	13 0.000000D+00 0.000000D+00 0.000000D+00
17942	14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17943	15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17944	16 0.855683D-01 0.752540D+00 -0.348259D-02 0.718137D-01 -0.784410D-01
17945	17 0.104836D+00 0.129094D+00 -0.286372D-01 -0.670683D-01 0.862653D-01
17946	18 -0.745822D-02 0.614596D-01 -0.253643D-01 -0.653811D-01 0.859382D-01
17947	19 0.119118D+00 -0.225963D+00 0.612172D-01 0.147347D+00 -0.191745D+00
17948	20 0.764870D-01 -0.245902D+00 0.103073D-01 -0.251226D-01 0.197803D-01
17949	21 0.203224D-01 -0.136171D+00 0.167356D+00 -0.172309D+00 0.374934D-01
17950	22 0.546482D-01 0.256717D+00 0.810548D-01 -0.576241D-01 0.197989D-01
17951	23 0.331944D-01 -0.936703D-01 0.198415D+00 0.624783D-01 -0.149763D+00
17952	24 0.703625D-01 -0.663747D-01 -0.577052D+00 0.195012D+00 -0.282007D+00
17953	16 17 18 19 20
17954	16 0.000000D+00
17955	17 0.000000D+00 0.000000D+00
17956	18 0.000000D+00 0.000000D+00 0.000000D+00
17957	19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17958	20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17959	21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17960	22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17961	23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17962	24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17963	21 22 23 24
17964	21 0.000000D+00
17965	22 0.000000D+00 0.000000D+00
17966	23 0.000000D+00 0.000000D+00 0.000000D+00
17967	24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17968
17969	Coriolis Couplings along the Z axis
17970	-----------------------------------
17971	1 2 3 4 5
17972	1 0.000000D+00
17973	2 -0.303350D-02 0.000000D+00
17974	3 -0.513916D-02 0.324877D-01 0.000000D+00
17975	4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17976	5 -0.584202D-02 0.899547D-02 -0.101054D-01 -0.121463D-01 0.000000D+00
17977	6 0.152158D+00 0.399534D-01 0.506632D-01 0.143694D-02 0.423970D-02
17978	7 -0.197066D-01 0.373164D+00 -0.360351D+00 -0.392341D-02 0.144378D-01
17979	8 0.349163D-01 -0.546057D+00 0.319349D+00 0.000000D+00 0.115641D-02
17980	9 0.153893D-01 -0.191527D-02 -0.109105D-01 -0.650796D+00 0.757086D+00
17981	10 0.169555D+00 0.105181D+00 0.705111D+00 -0.172479D-01 0.107992D-01
17982	11 -0.681184D-01 0.517400D-01 0.144004D+00 -0.899606D-02 0.261156D-02
17983	12 -0.519081D+00 -0.305636D-02 0.288703D+00 -0.492363D-01 0.000000D+00
17984	13 0.158502D-02 -0.595351D-02 -0.730410D-01 -0.732156D+00 -0.617122D+00
17985	14 -0.584402D-01 -0.932478D-02 -0.156199D+00 0.732575D-01 0.836688D-01
17986	15 0.661544D-01 0.153639D-01 0.192274D+00 -0.157715D+00 -0.170397D+00
17987	16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17988	17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17989	18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17990	19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17991	20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17992	21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17993	22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17994	23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17995	24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17996	6 7 8 9 10
17997	6 0.000000D+00
17998	7 0.436408D-01 0.000000D+00
17999	8 0.348688D-01 0.579246D+00 0.000000D+00
18000	9 0.224543D-01 0.608888D-02 0.245919D-01 0.000000D+00
18001	10 0.287569D+00 -0.362647D+00 -0.295909D+00 -0.216574D-02 0.000000D+00
18002	11 -0.160211D+00 -0.532653D-01 -0.744827D-01 0.290224D-01 -0.334652D+00
18003	12 -0.729458D+00 -0.137600D+00 -0.147366D+00 -0.351775D-02 0.140346D+00
18004	13 -0.109859D-02 0.344369D-01 0.238840D-01 0.112141D-01 -0.249111D-01
18005	14 -0.881615D-01 0.691310D-01 0.730144D-01 0.213626D-01 -0.544580D-01
18006	15 0.994287D-01 -0.879092D-01 -0.965718D-01 0.169885D-01 0.664924D-01
18007	16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
18008	17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
18009	18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
18010	19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
18011	20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
18012	21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
18013	22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
18014	23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
18015	24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
18016	11 12 13 14 15
18017	11 0.000000D+00
18018	12 -0.220321D-01 0.000000D+00
18019	13 0.181502D+00 -0.338916D-01 0.000000D+00
18020	14 0.522928D+00 -0.112396D+00 -0.162894D+00 0.000000D+00
18021	15 -0.661450D+00 0.134535D+00 -0.108133D+00 -0.270825D+00 0.000000D+00
18022	16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
18023	17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
18024	18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
18025	19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
18026	20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
18027	21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
18028	22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
18029	23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
18030	24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
18031	16 17 18 19 20
18032	16 0.000000D+00
18033	17 0.399292D-02 0.000000D+00
18034	18 -0.489898D-01 0.397018D+00 0.000000D+00
18035	19 0.312210D+00 -0.164658D+00 0.285719D+00 0.000000D+00
18036	20 0.340895D+00 0.278956D+00 -0.344709D+00 -0.201255D-01 0.000000D+00
18037	21 0.133356D+00 -0.203724D-01 0.143120D-01 0.232261D+00 0.257623D+00
18038	22 -0.235879D+00 -0.886526D-01 -0.135535D+00 -0.280235D+00 -0.645404D+00
18039	23 0.150234D+00 -0.187825D+00 -0.327692D+00 0.509050D+00 -0.108931D+00
18040	24 0.584644D-01 -0.788044D-01 -0.445772D-01 0.122439D+00 -0.463215D-01
18041	21 22 23 24
18042	21 0.000000D+00
18043	22 0.205011D-01 0.000000D+00
18044	23 0.354797D-01 -0.232630D-01 0.000000D+00
18045	24 -0.105026D-01 0.885146D-02 -0.631086D-01 0.000000D+00
18046
18047	129 Coriolis couplings larger than .100D-02 along the X axis
18048	131 Coriolis couplings larger than .100D-02 along the Y axis
18049	136 Coriolis couplings larger than .100D-02 along the Z axis
18050
18051	==================================================
18052	Printing Energy derivatives and Coriolis Couplings
18053	==================================================
18054
18055	........................................................
18056	: Reference Energy (a.u.): -0.495362D+03 :
18057	: (cm-1): -0.225703D-02 :
18058	:......................................................:
18059
18060	........................................................
18061	: CORIOLIS COUPLINGS :
18062	:......................................................:
18063
18064	Ax I J Zeta(I,J)
18065
18066	x 16 1 -0.02305
18067	x 16 3 -0.00418
18068	x 16 6 -0.91792
18069	x 16 7 -0.01661
18070	x 16 8 -0.07457
18071	x 16 9 -0.01391
18072	x 16 10 0.02846
18073	x 16 11 0.03527
18074	x 16 12 0.20291
18075	x 16 13 0.00952
18076	x 16 14 0.04487
18077	x 16 15 -0.05512
18078	x 17 1 -0.00914
18079	x 17 2 0.03171
18080	x 17 3 0.02379
18081	x 17 5 0.00574
18082	x 17 6 0.08289
18083	x 17 7 -0.41922
18084	x 17 8 -0.79189
18085	x 17 9 -0.00329
18086	x 17 10 0.18080
18087	x 17 11 0.08986
18088	x 17 12 0.05496
18089	x 17 13 -0.02292
18090	x 17 14 -0.05646
18091	x 17 15 0.07331
18092	x 18 1 0.10736
18093	x 18 2 0.22793
18094	x 18 3 0.02128
18095	x 18 4 0.00309
18096	x 18 5 -0.01369
18097	x 18 6 -0.01929
18098	x 18 7 0.14430
18099	x 18 8 -0.52114
18100	x 18 9 0.01715
18101	x 18 10 -0.41453
18102	x 18 11 -0.16629
18103	x 18 12 -0.13824
18104	x 18 13 0.03612
18105	x 18 14 0.10579
18106	x 18 15 -0.12987
18107	x 19 1 -0.59059
18108	x 19 2 -0.43463
18109	x 19 3 -0.20237
18110	x 19 4 0.00139
18111	x 19 6 0.15759
18112	x 19 7 -0.32672
18113	x 19 8 0.17241
18114	x 19 9 0.00220
18115	x 19 10 -0.13800
18116	x 19 11 0.30446
18117	x 19 12 -0.26900
18118	x 19 13 0.00205
18119	x 19 14 -0.03372
18120	x 19 15 0.04271
18121	x 20 1 -0.54269
18122	x 20 2 0.54893
18123	x 20 3 0.26137
18124	x 20 5 0.00973
18125	x 20 6 0.15628
18126	x 20 7 0.36724
18127	x 20 8 -0.11086
18128	x 20 9 0.01758
18129	x 20 10 -0.11182
18130	x 20 11 0.06310
18131	x 20 12 -0.08424
18132	x 20 13 0.01231
18133	x 20 14 -0.02603
18134	x 20 15 0.03047
18135	x 21 1 0.18659
18136	x 21 2 -0.07765
18137	x 21 3 -0.03205
18138	x 21 4 -0.01762
18139	x 21 5 0.32681
18140	x 21 6 0.09025
18141	x 21 7 -0.02273
18142	x 21 8 0.02941
18143	x 21 9 0.63858
18144	x 21 10 -0.01806
18145	x 21 11 0.09415
18146	x 21 12 -0.09737
18147	x 21 13 0.52846
18148	x 21 14 -0.01482
18149	x 21 15 0.07987
18150	x 22 1 -0.34356
18151	x 22 2 0.21968
18152	x 22 3 0.06916
18153	x 22 4 -0.01302
18154	x 22 5 0.13992
18155	x 22 6 -0.15519
18156	x 22 7 -0.12002
18157	x 22 8 -0.00462
18158	x 22 9 0.26536
18159	x 22 10 0.23145
18160	x 22 11 0.08821
18161	x 22 12 0.24171
18162	x 22 13 0.25191
18163	x 22 14 0.01307
18164	x 22 15 0.00836
18165	x 23 1 0.18473
18166	x 23 2 0.26268
18167	x 23 3 0.06037
18168	x 23 4 -0.22029
18169	x 23 5 -0.08719
18170	x 23 6 0.15146
18171	x 23 7 -0.25186
18172	x 23 8 0.03388
18173	x 23 9 -0.21691
18174	x 23 10 0.40211
18175	x 23 11 0.11847
18176	x 23 12 0.06700
18177	x 23 13 -0.03164
18178	x 23 14 -0.13859
18179	x 23 15 -0.17103
18180	x 24 1 -0.01716
18181	x 24 2 0.00499
18182	x 24 3 -0.01318
18183	x 24 4 0.84543
18184	x 24 5 0.00333
18185	x 24 6 0.03759
18186	x 24 7 -0.08780
18187	x 24 8 0.02539
18188	x 24 9 0.21019
18189	x 24 10 0.04023
18190	x 24 11 0.25210
18191	x 24 12 0.02152
18192	x 24 13 0.31264
18193	x 24 14 -0.09598
18194	x 24 15 0.15085
18195	y 16 1 -0.00804
18196	y 16 3 0.00517
18197	y 16 5 0.00946
18198	y 16 6 0.33312
18199	y 16 7 0.04316
18200	y 16 8 -0.00181
18201	y 16 9 -0.02386
18202	y 16 10 -0.28260
18203	y 16 11 0.08557
18204	y 16 12 0.75254
18205	y 16 13 -0.00348
18206	y 16 14 0.07181
18207	y 16 15 -0.07844
18208	y 17 1 -0.00755
18209	y 17 2 -0.03450
18210	y 17 3 0.02480
18211	y 17 5 0.00405
18212	y 17 6 0.02515
18213	y 17 7 0.72933
18214	y 17 8 -0.03653
18215	y 17 9 -0.02010
18216	y 17 10 0.48350
18217	y 17 11 0.10484
18218	y 17 12 0.12909
18219	y 17 13 -0.02864
18220	y 17 14 -0.06707
18221	y 17 15 0.08627
18222	y 18 1 0.01044
18223	y 18 2 0.74457
18224	y 18 3 -0.42947
18225	y 18 4 0.00114
18226	y 18 5 0.00923
18227	y 18 6 -0.03931
18228	y 18 7 -0.26772
18229	y 18 8 -0.20383
18230	y 18 9 0.00711
18231	y 18 10 -0.03727
18232	y 18 11 -0.00746
18233	y 18 12 0.06146
18234	y 18 13 -0.02536
18235	y 18 14 -0.06538
18236	y 18 15 0.08594
18237	y 19 1 -0.15708
18238	y 19 2 0.23135
18239	y 19 3 -0.30037
18240	y 19 5 -0.00329
18241	y 19 6 0.15560
18242	y 19 7 -0.09431
18243	y 19 8 0.03303
18244	y 19 9 -0.00867
18245	y 19 10 0.33440
18246	y 19 11 0.11912
18247	y 19 12 -0.22596
18248	y 19 13 0.06122
18249	y 19 14 0.14735
18250	y 19 15 -0.19174
18251	y 20 1 -0.22025
18252	y 20 2 -0.10054
18253	y 20 3 0.28183
18254	y 20 4 0.00118
18255	y 20 5 -0.02752
18256	y 20 6 0.23780
18257	y 20 7 0.23410
18258	y 20 8 0.02220
18259	y 20 9 -0.00522
18260	y 20 10 0.08878
18261	y 20 11 0.07649
18262	y 20 12 -0.24590
18263	y 20 13 0.01031
18264	y 20 14 -0.02512
18265	y 20 15 0.01978
18266	y 21 1 -0.34860
18267	y 21 2 0.02551
18268	y 21 3 0.00231
18269	y 21 4 0.01672
18270	y 21 5 -0.82377
18271	y 21 6 0.16809
18272	y 21 7 -0.02457
18273	y 21 8 0.02098
18274	y 21 9 0.26853
18275	y 21 10 0.03515
18276	y 21 11 0.02032
18277	y 21 12 -0.13617
18278	y 21 13 0.16736
18279	y 21 14 -0.17231
18280	y 21 15 0.03749
18281	y 22 1 0.63177
18282	y 22 2 -0.22331
18283	y 22 3 -0.39274
18284	y 22 4 0.00390
18285	y 22 5 -0.35237
18286	y 22 6 -0.26377
18287	y 22 7 0.02429
18288	y 22 8 -0.21204
18289	y 22 9 0.10803
18290	y 22 10 0.03073
18291	y 22 11 0.05465
18292	y 22 12 0.25672
18293	y 22 13 0.08105
18294	y 22 14 -0.05762
18295	y 22 15 0.01980
18296	y 23 1 -0.38488
18297	y 23 2 -0.36394
18298	y 23 3 -0.63846
18299	y 23 4 -0.11214
18300	y 23 5 0.19876
18301	y 23 6 0.21312
18302	y 23 7 -0.01377
18303	y 23 8 -0.27982
18304	y 23 9 0.08354
18305	y 23 10 0.14710
18306	y 23 11 0.03319
18307	y 23 12 -0.09367
18308	y 23 13 0.19841
18309	y 23 14 0.06248
18310	y 23 15 -0.14976
18311	y 24 1 -0.08843
18312	y 24 2 -0.08864
18313	y 24 3 -0.17555
18314	y 24 4 0.40181
18315	y 24 5 0.06075
18316	y 24 6 0.07935
18317	y 24 7 -0.04378
18318	y 24 8 -0.06815
18319	y 24 9 -0.55700
18320	y 24 10 0.05695
18321	y 24 11 0.07036
18322	y 24 12 -0.06637
18323	y 24 13 -0.57705
18324	y 24 14 0.19501
18325	y 24 15 -0.28201
18326	z 2 1 -0.00303
18327	z 3 1 -0.00514
18328	z 3 2 0.03249
18329	z 5 1 -0.00584
18330	z 5 2 0.00900
18331	z 5 3 -0.01011
18332	z 5 4 -0.01215
18333	z 6 1 0.15216
18334	z 6 2 0.03995
18335	z 6 3 0.05066
18336	z 6 4 0.00144
18337	z 6 5 0.00424
18338	z 7 1 -0.01971
18339	z 7 2 0.37316
18340	z 7 3 -0.36035
18341	z 7 4 -0.00392
18342	z 7 5 0.01444
18343	z 7 6 0.04364
18344	z 8 1 0.03492
18345	z 8 2 -0.54606
18346	z 8 3 0.31935
18347	z 8 5 0.00116
18348	z 8 6 0.03487
18349	z 8 7 0.57925
18350	z 9 1 0.01539
18351	z 9 2 -0.00192
18352	z 9 3 -0.01091
18353	z 9 4 -0.65080
18354	z 9 5 0.75709
18355	z 9 6 0.02245
18356	z 9 7 0.00609
18357	z 9 8 0.02459
18358	z 10 1 0.16955
18359	z 10 2 0.10518
18360	z 10 3 0.70511
18361	z 10 4 -0.01725
18362	z 10 5 0.01080
18363	z 10 6 0.28757
18364	z 10 7 -0.36265
18365	z 10 8 -0.29591
18366	z 10 9 -0.00217
18367	z 11 1 -0.06812
18368	z 11 2 0.05174
18369	z 11 3 0.14400
18370	z 11 4 -0.00900
18371	z 11 5 0.00261
18372	z 11 6 -0.16021
18373	z 11 7 -0.05327
18374	z 11 8 -0.07448
18375	z 11 9 0.02902
18376	z 11 10 -0.33465
18377	z 12 1 -0.51908
18378	z 12 2 -0.00306
18379	z 12 3 0.28870
18380	z 12 4 -0.04924
18381	z 12 6 -0.72946
18382	z 12 7 -0.13760
18383	z 12 8 -0.14737
18384	z 12 9 -0.00352
18385	z 12 10 0.14035
18386	z 12 11 -0.02203
18387	z 13 1 0.00159
18388	z 13 2 -0.00595
18389	z 13 3 -0.07304
18390	z 13 4 -0.73216
18391	z 13 5 -0.61712
18392	z 13 6 -0.00110
18393	z 13 7 0.03444
18394	z 13 8 0.02388
18395	z 13 9 0.01121
18396	z 13 10 -0.02491
18397	z 13 11 0.18150
18398	z 13 12 -0.03389
18399	z 14 1 -0.05844
18400	z 14 2 -0.00932
18401	z 14 3 -0.15620
18402	z 14 4 0.07326
18403	z 14 5 0.08367
18404	z 14 6 -0.08816
18405	z 14 7 0.06913
18406	z 14 8 0.07301
18407	z 14 9 0.02136
18408	z 14 10 -0.05446
18409	z 14 11 0.52293
18410	z 14 12 -0.11240
18411	z 14 13 -0.16289
18412	z 15 1 0.06615
18413	z 15 2 0.01536
18414	z 15 3 0.19227
18415	z 15 4 -0.15771
18416	z 15 5 -0.17040
18417	z 15 6 0.09943
18418	z 15 7 -0.08791
18419	z 15 8 -0.09657
18420	z 15 9 0.01699
18421	z 15 10 0.06649
18422	z 15 11 -0.66145
18423	z 15 12 0.13453
18424	z 15 13 -0.10813
18425	z 15 14 -0.27082
18426	z 17 16 0.00399
18427	z 18 16 -0.04899
18428	z 18 17 0.39702
18429	z 19 16 0.31221
18430	z 19 17 -0.16466
18431	z 19 18 0.28572
18432	z 20 16 0.34089
18433	z 20 17 0.27896
18434	z 20 18 -0.34471
18435	z 20 19 -0.02013
18436	z 21 16 0.13336
18437	z 21 17 -0.02037
18438	z 21 18 0.01431
18439	z 21 19 0.23226
18440	z 21 20 0.25762
18441	z 22 16 -0.23588
18442	z 22 17 -0.08865
18443	z 22 18 -0.13554
18444	z 22 19 -0.28023
18445	z 22 20 -0.64540
18446	z 22 21 0.02050
18447	z 23 16 0.15023
18448	z 23 17 -0.18782
18449	z 23 18 -0.32769
18450	z 23 19 0.50905
18451	z 23 20 -0.10893
18452	z 23 21 0.03548
18453	z 23 22 -0.02326
18454	z 24 16 0.05846
18455	z 24 17 -0.07880
18456	z 24 18 -0.04458
18457	z 24 19 0.12244
18458	z 24 20 -0.04632
18459	z 24 21 -0.01050
18460	z 24 22 0.00885
18461	z 24 23 -0.06311
18462
18463	Num. of Coriolis couplings larger than 0.100D-02: 396 over 900
18464
18465	........................................................
18466	: QUADRATIC FORCE CONSTANTS IN NORMAL MODES :
18467	: :
18468	: FI = Frequency [cm-1] :
18469	: k = Force Const.[ attoJ * amu(-1) * ang(-2) ] :
18470	: K = Force Const.[ Hartrees * amu(-1) * bohr(-2) ] :
18471	:......................................................:
18472
18473	I J FI(I,J) k(I,J) K(I,J)
18474
18475	1 1 3503.54584 7.23212 0.46452
18476	2 2 3064.04966 5.53149 0.35529
18477	3 3 2989.20904 5.26457 0.33815
18478	4 4 2692.67010 4.27185 0.27438
18479	5 5 2444.13347 3.51965 0.22607
18480	6 6 1660.27019 1.62408 0.10432
18481	7 7 1501.22879 1.32783 0.08529
18482	8 8 1463.90412 1.26263 0.08110
18483	9 9 1240.73210 0.90700 0.05826
18484	10 10 1173.05505 0.81075 0.05207
18485	11 11 1048.68422 0.64795 0.04162
18486	12 12 850.03772 0.42572 0.02734
18487	13 13 295.40416 0.05141 0.00330
18488	14 14 141.65914 0.01182 0.00076
18489	15 15 45.84732 0.00124 0.00008
18490	16 16 3580.72945 7.55428 0.48522
18491	17 17 3096.57099 5.64953 0.36287
18492	18 18 1518.34092 1.35828 0.08724
18493	19 19 1341.70456 1.06063 0.06812
18494	20 20 982.68089 0.56895 0.03654
18495	21 21 515.58175 0.15662 0.01006
18496	22 22 304.01421 0.05446 0.00350
18497	23 23 66.09446 0.00257 0.00017
18498	24 24 45.82857 0.00124 0.00008
18499
18500	Num. of 2nd derivatives larger than 0.371D-04: 24 over 300
18501
18502	........................................................
18503	: CUBIC FORCE CONSTANTS IN NORMAL MODES :
18504	: :
18505	: FI = Reduced values [cm-1] (default input) :
18506	: k = Cubic Force Const.[AttoJamu(-3/2)Ang(-3)] :
18507	: K = Cubic Force Const.[Hartreeamu(-3/2)Bohr(-3)] :
18508	:......................................................:
18509
18510	I J K FI(I,J,K) k(I,J,K) K(I,J,K)
18511
18512	1 1 1 -1603.72031 -33.74639 -1.14702
18513	2 1 1 -37.64724 -0.74084 -0.02518
18514	2 2 1 13.48033 0.24808 0.00843
18515	2 2 2 -976.88058 -16.81211 -0.57143
18516	3 1 1 7.58164 0.14736 0.00501
18517	3 2 1 15.76182 0.28650 0.00974
18518	3 2 2 -690.02794 -11.72945 -0.39868
18519	3 3 1 -17.49146 -0.31403 -0.01067
18520	3 3 2 491.34721 8.24954 0.28040
18521	3 3 3 -1612.31184 -26.73748 -0.90879
18522	4 1 1 0.27818 0.00513 0.00017
18523	4 2 2 -1.82267 -0.02941 -0.00100
18524	4 3 2 -0.20324 -0.00324 -0.00011
18525	4 3 3 -1.30751 -0.02058 -0.00070
18526	4 4 1 -0.09358 -0.00151 -0.00005
18527	4 4 2 1.16586 0.01763 0.00060
18528	4 4 3 0.95683 0.01429 0.00049
18529	4 4 4 -1587.75418 -22.51101 -0.76513
18530	5 1 1 -7.14809 -0.12563 -0.00427
18531	5 2 1 -0.32439 -0.00533 -0.00018
18532	5 2 2 17.89742 0.27510 0.00935
18533	5 3 1 0.17657 0.00287 0.00010
18534	5 3 2 -5.93478 -0.09010 -0.00306
18535	5 3 3 28.05049 0.42063 0.01430
18536	5 4 2 0.11540 0.00166 0.00006
18537	5 4 3 0.55165 0.00785 0.00027
18538	5 4 4 -45.71072 -0.61745 -0.02099
18539	5 5 1 1.58971 0.02334 0.00079
18540	5 5 2 -3.33377 -0.04577 -0.00156
18541	5 5 3 -19.47187 -0.26403 -0.00897
18542	5 5 4 43.83868 0.56417 0.01918
18543	5 5 5 -1761.07893 -21.59251 -0.73391
18544	6 1 1 -6.56275 -0.09506 -0.00323
18545	6 2 1 -0.22596 -0.00306 -0.00010
18546	6 2 2 6.22740 0.07889 0.00268
18547	6 3 1 0.63721 0.00853 0.00029
18548	6 3 2 -0.95172 -0.01191 -0.00040
18549	6 3 3 12.42058 0.15351 0.00522
18550	6 4 4 0.38078 0.00424 0.00014
18551	6 5 1 1.55868 0.01886 0.00064
18552	6 5 2 -0.22432 -0.00254 -0.00009
18553	6 5 4 -0.38392 -0.00407 -0.00014
18554	6 5 5 10.30371 0.10412 0.00354
18555	6 6 1 232.10410 2.31447 0.07867
18556	6 6 2 1.14787 0.01070 0.00036
18557	6 6 3 1.86718 0.01720 0.00058
18558	6 6 6 136.33519 0.93586 0.03181
18559	7 1 1 -5.63350 -0.07760 -0.00264
18560	7 2 1 2.42357 0.03122 0.00106
18561	7 2 2 -82.76325 -0.99700 -0.03389
18562	7 3 1 -1.48225 -0.01886 -0.00064
18563	7 3 2 74.20058 0.88286 0.03001
18564	7 3 3 -72.73605 -0.85480 -0.02905
18565	7 4 4 -1.31045 -0.01387 -0.00047
18566	7 5 1 0.59300 0.00682 0.00023
18567	7 5 2 -0.88536 -0.00953 -0.00032
18568	7 5 3 3.48768 0.03706 0.00126
18569	7 5 4 -0.57158 -0.00576 -0.00020
18570	7 5 5 27.16267 0.26101 0.00887
18571	7 6 1 6.66963 0.06324 0.00215
18572	7 6 2 10.48763 0.09300 0.00316
18573	7 6 3 0.19038 0.00167 0.00006
18574	7 6 5 -0.23508 -0.00186 -0.00006
18575	7 6 6 2.18586 0.01427 0.00048
18576	7 7 1 -6.79167 -0.06124 -0.00208
18577	7 7 2 107.33938 0.90509 0.03076
18578	7 7 3 67.16071 0.55934 0.01901
18579	7 7 4 0.24413 0.00193 0.00007
18580	7 7 5 -0.55634 -0.00419 -0.00014
18581	7 7 6 2.34183 0.01454 0.00049
18582	7 7 7 -63.43880 -0.37442 -0.01273
18583	8 1 1 -8.67643 -0.11802 -0.00401
18584	8 2 1 -0.57081 -0.00726 -0.00025
18585	8 2 2 40.16001 0.47773 0.01624
18586	8 3 1 2.52080 0.03167 0.00108
18587	8 3 2 -41.27510 -0.48496 -0.01648
18588	8 3 3 25.76042 0.29895 0.01016
18589	8 4 2 0.09972 0.00111 0.00004
18590	8 4 3 0.11580 0.00128 0.00004
18591	8 5 1 0.69664 0.00791 0.00027
18592	8 5 2 -1.45064 -0.01541 -0.00052
18593	8 5 3 -4.46944 -0.04690 -0.00159
18594	8 5 4 1.03758 0.01033 0.00035
18595	8 5 5 -41.08351 -0.38984 -0.01325
18596	8 6 1 10.90457 0.10210 0.00347
18597	8 6 2 -16.04619 -0.14051 -0.00478
18598	8 6 3 -4.00874 -0.03467 -0.00118
18599	8 6 6 5.56467 0.03587 0.00122
18600	8 7 1 -1.83425 -0.01633 -0.00056
18601	8 7 2 38.32547 0.31912 0.01085
18602	8 7 3 -42.07607 -0.34604 -0.01176
18603	8 7 5 1.15295 0.00857 0.00029
18604	8 7 6 -1.02206 -0.00626 -0.00021
18605	8 7 7 -37.45123 -0.21828 -0.00742
18606	8 8 1 -3.99455 -0.03512 -0.00119
18607	8 8 2 138.51957 1.13896 0.03871
18608	8 8 3 158.10445 1.28402 0.04364
18609	8 8 5 0.81638 0.00600 0.00020
18610	8 8 6 6.94493 0.04203 0.00143
18611	8 8 7 15.40800 0.08868 0.00301
18612	8 8 8 -75.45445 -0.42884 -0.01458
18613	9 1 1 1.53662 0.01924 0.00065
18614	9 2 2 0.37486 0.00411 0.00014
18615	9 3 2 1.28605 0.01391 0.00047
18616	9 3 3 -3.26381 -0.03487 -0.00119
18617	9 4 1 -0.21988 -0.00241 -0.00008
18618	9 4 3 0.64508 0.00654 0.00022
18619	9 4 4 -34.37132 -0.33079 -0.01124
18620	9 5 1 1.14100 0.01193 0.00041
18621	9 5 2 0.14573 0.00143 0.00005
18622	9 5 3 -1.37613 -0.01329 -0.00045
18623	9 5 4 31.61632 0.28990 0.00985
18624	9 5 5 14.47151 0.12642 0.00430
18625	9 6 1 3.42127 0.02949 0.00100
18626	9 6 2 -0.22180 -0.00179 -0.00006
18627	9 6 3 -0.32757 -0.00261 -0.00009
18628	9 6 5 -2.22488 -0.01602 -0.00054
18629	9 6 6 0.50630 0.00300 0.00010
18630	9 7 1 -0.31197 -0.00256 -0.00009
18631	9 7 2 -5.97052 -0.04577 -0.00156
18632	9 7 3 0.78340 0.00593 0.00020
18633	9 7 4 -0.33857 -0.00243 -0.00008
18634	9 7 5 0.22262 0.00152 0.00005
18635	9 7 7 -0.97993 -0.00526 -0.00018
18636	9 8 1 0.23879 0.00193 0.00007
18637	9 8 2 4.51698 0.03419 0.00116
18638	9 8 3 -2.46295 -0.01841 -0.00063
18639	9 8 4 0.49830 0.00354 0.00012
18640	9 8 5 1.43545 0.00970 0.00033
18641	9 8 7 1.13605 0.00602 0.00020
18642	9 8 8 -1.70800 -0.00894 -0.00030
18643	9 9 1 0.18813 0.00140 0.00005
18644	9 9 2 -0.47792 -0.00333 -0.00011
18645	9 9 3 1.79118 0.01233 0.00042
18646	9 9 4 60.70992 0.39661 0.01348
18647	9 9 5 118.63803 0.73842 0.02510
18648	9 9 6 1.79618 0.00921 0.00031
18649	9 9 7 -2.44704 -0.01194 -0.00041
18650	9 9 8 3.32305 0.01601 0.00054
18651	9 9 9 16.97507 0.07528 0.00256
18652	10 1 1 54.16957 0.65957 0.02242
18653	10 2 1 3.42337 0.03898 0.00132
18654	10 2 2 -3.14889 -0.03353 -0.00114
18655	10 3 1 -0.71982 -0.00810 -0.00028
18656	10 3 2 14.11616 0.14847 0.00505
18657	10 3 3 -7.47082 -0.07761 -0.00264
18658	10 4 4 -0.84198 -0.00788 -0.00027
18659	10 5 1 -3.86806 -0.03934 -0.00134
18660	10 5 2 1.86382 0.01773 0.00060
18661	10 5 3 -2.14249 -0.02013 -0.00068
18662	10 5 4 1.45692 0.01299 0.00044
18663	10 5 5 -22.29521 -0.18938 -0.00644
18664	10 6 1 -27.50788 -0.23057 -0.00784
18665	10 6 2 13.43180 0.10529 0.00358
18666	10 6 3 8.73156 0.06760 0.00230
18667	10 6 5 -2.59414 -0.01816 -0.00062
18668	10 6 6 -23.82470 -0.13747 -0.00467
18669	10 7 1 -7.49900 -0.05977 -0.00203
18670	10 7 2 154.72779 1.15328 0.03920
18671	10 7 3 -72.94259 -0.53701 -0.01825
18672	10 7 5 -0.24833 -0.00165 -0.00006
18673	10 7 6 -7.33589 -0.04025 -0.00137
18674	10 7 7 -18.05510 -0.09420 -0.00320
18675	10 8 1 5.73443 0.04513 0.00153
18676	10 8 2 -142.77956 -1.05091 -0.03572
18677	10 8 3 99.12794 0.72065 0.02449
18678	10 8 4 0.19417 0.00134 0.00005
18679	10 8 5 -3.87427 -0.02547 -0.00087
18680	10 8 6 -0.72482 -0.00393 -0.00013
18681	10 8 7 6.13795 0.03162 0.00107
18682	10 8 8 -5.96904 -0.03037 -0.00103
18683	10 9 1 6.39775 0.04636 0.00158
18684	10 9 2 -3.46969 -0.02351 -0.00080
18685	10 9 3 -7.70302 -0.05156 -0.00175
18686	10 9 4 2.55608 0.01624 0.00055
18687	10 9 5 1.23944 0.00750 0.00025
18688	10 9 6 1.55001 0.00773 0.00026
18689	10 9 7 0.87131 0.00413 0.00014
18690	10 9 8 -0.38275 -0.00179 -0.00006
18691	10 9 9 0.32255 0.00139 0.00005
18692	10 10 1 61.62485 0.43418 0.01476
18693	10 10 2 69.51196 0.45800 0.01557
18694	10 10 3 244.79630 1.59308 0.05415
18695	10 10 4 0.32920 0.00203 0.00007
18696	10 10 5 1.24134 0.00730 0.00025
18697	10 10 6 17.02448 0.08257 0.00281
18698	10 10 7 -52.04076 -0.24001 -0.00816
18699	10 10 8 37.21369 0.16948 0.00576
18700	10 10 9 -5.47251 -0.02294 -0.00078
18701	10 10 10 -43.51080 -0.17738 -0.00603
18702	11 1 1 5.58731 0.06432 0.00219
18703	11 2 1 -2.93501 -0.03160 -0.00107
18704	11 2 2 -31.37284 -0.31587 -0.01074
18705	11 3 1 0.51131 0.00544 0.00018
18706	11 3 2 22.77369 0.22647 0.00770
18707	11 3 3 -46.73022 -0.45900 -0.01560
18708	11 4 4 -0.34069 -0.00301 -0.00010
18709	11 5 1 0.20647 0.00199 0.00007
18710	11 5 2 0.68534 0.00616 0.00021
18711	11 5 3 3.61459 0.03210 0.00109
18712	11 5 5 16.31070 0.13100 0.00445
18713	11 6 1 16.61689 0.13169 0.00448
18714	11 6 2 6.40261 0.04745 0.00161
18715	11 6 3 5.05500 0.03700 0.00126
18716	11 6 5 0.38995 0.00258 0.00009
18717	11 6 6 35.68242 0.19467 0.00662
18718	11 7 1 1.73858 0.01310 0.00045
18719	11 7 2 28.97200 0.20418 0.00694
18720	11 7 3 -11.31011 -0.07873 -0.00268
18721	11 7 5 0.65194 0.00410 0.00014
18722	11 7 6 4.20524 0.02182 0.00074
18723	11 7 7 9.56830 0.04720 0.00160
18724	11 8 1 1.08841 0.00810 0.00028
18725	11 8 2 -66.83604 -0.46513 -0.01581
18726	11 8 3 -6.18926 -0.04254 -0.00145
18727	11 8 5 -0.95062 -0.00591 -0.00020
18728	11 8 6 -1.87675 -0.00961 -0.00033
18729	11 8 7 -12.44330 -0.06061 -0.00206
18730	11 8 8 58.62692 0.28201 0.00959
18731	11 9 1 -1.69417 -0.01161 -0.00039
18732	11 9 2 -2.08279 -0.01334 -0.00045
18733	11 9 3 -2.00846 -0.01271 -0.00043
18734	11 9 4 1.19708 0.00719 0.00024
18735	11 9 5 0.68302 0.00391 0.00013
18736	11 9 6 0.43628 0.00206 0.00007
18737	11 9 7 0.60026 0.00269 0.00009
18738	11 9 8 0.41028 0.00182 0.00006
18739	11 10 1 -15.37829 -0.10244 -0.00348
18740	11 10 2 48.36981 0.30133 0.01024
18741	11 10 3 40.31906 0.24809 0.00843
18742	11 10 4 0.21345 0.00125 0.00004
18743	11 10 5 -2.45802 -0.01368 -0.00046
18744	11 10 6 3.50222 0.01606 0.00055
18745	11 10 7 -42.52812 -0.18545 -0.00630
18746	11 10 8 12.03281 0.05181 0.00176
18747	11 10 9 -2.05406 -0.00814 -0.00028
18748	11 10 10 89.24564 0.34400 0.01169
18749	11 11 1 11.10861 0.06997 0.00238
18750	11 11 2 25.93507 0.15276 0.00519
18751	11 11 3 4.28538 0.02493 0.00085
18752	11 11 5 0.68577 0.00361 0.00012
18753	11 11 6 29.74193 0.12896 0.00438
18754	11 11 7 -1.49071 -0.00615 -0.00021
18755	11 11 8 -51.10443 -0.20806 -0.00707
18756	11 11 9 -1.96205 -0.00735 -0.00025
18757	11 11 10 -17.02379 -0.06204 -0.00211
18758	11 11 11 349.55274 1.20453 0.04094
18759	12 1 1 -105.47635 -1.09325 -0.03716
18760	12 2 1 -5.19248 -0.05033 -0.00171
18761	12 2 2 21.99393 0.19937 0.00678
18762	12 3 1 6.79445 0.06505 0.00221
18763	12 3 2 -6.81558 -0.06102 -0.00207
18764	12 3 3 22.80908 0.20171 0.00686
18765	12 4 3 0.15476 0.00130 0.00004
18766	12 4 4 -0.37480 -0.00299 -0.00010
18767	12 5 1 7.42790 0.06430 0.00219
18768	12 5 2 1.29010 0.01044 0.00036
18769	12 5 3 -3.27406 -0.02618 -0.00089
18770	12 5 4 0.90745 0.00689 0.00023
18771	12 5 5 28.05856 0.20288 0.00690
18772	12 6 1 -38.89367 -0.27751 -0.00943
18773	12 6 2 -0.93010 -0.00621 -0.00021
18774	12 6 3 7.40142 0.04878 0.00166
18775	12 6 5 5.21206 0.03106 0.00106
18776	12 6 6 1.42873 0.00702 0.00024
18777	12 7 1 13.38916 0.09084 0.00309
18778	12 7 2 65.53549 0.41582 0.01413
18779	12 7 3 -40.60810 -0.25449 -0.00865
18780	12 7 6 -0.59082 -0.00276 -0.00009
18781	12 7 7 4.30246 0.01911 0.00065
18782	12 8 1 -11.00316 -0.07372 -0.00251
18783	12 8 2 -63.56260 -0.39826 -0.01354
18784	12 8 3 57.38065 0.35510 0.01207
18785	12 8 5 1.76606 0.00988 0.00034
18786	12 8 6 5.24966 0.02421 0.00082
18787	12 8 7 13.74164 0.06027 0.00205
18788	12 8 8 -15.76962 -0.06830 -0.00232
18789	12 9 1 -23.53000 -0.14513 -0.00493
18790	12 9 2 -1.06385 -0.00614 -0.00021
18791	12 9 3 -3.68374 -0.02099 -0.00071
18792	12 9 4 9.86710 0.05336 0.00181
18793	12 9 5 -13.88895 -0.07155 -0.00243
18794	12 9 6 -8.24601 -0.03501 -0.00119
18795	12 9 8 -1.13337 -0.00452 -0.00015
18796	12 9 9 3.61902 0.01328 0.00045
18797	12 10 1 -217.90813 -1.30690 -0.04442
18798	12 10 2 7.81691 0.04384 0.00149
18799	12 10 3 126.90195 0.70301 0.02389
18800	12 10 4 0.83902 0.00441 0.00015
18801	12 10 5 -14.31146 -0.07169 -0.00244
18802	12 10 6 -47.18033 -0.19479 -0.00662
18803	12 10 7 -19.82655 -0.07784 -0.00265
18804	12 10 8 8.74973 0.03392 0.00115
18805	12 10 9 5.30098 0.01892 0.00064
18806	12 10 10 64.87646 0.22514 0.00765
18807	12 11 1 63.89325 0.36232 0.01231
18808	12 11 2 12.99429 0.06891 0.00234
18809	12 11 3 30.79319 0.16129 0.00548
18810	12 11 4 0.26336 0.00131 0.00004
18811	12 11 5 -2.53801 -0.01202 -0.00041
18812	12 11 6 -12.64742 -0.04937 -0.00168
18813	12 11 7 -11.73601 -0.04356 -0.00148
18814	12 11 8 9.75966 0.03577 0.00122
18815	12 11 9 -0.68184 -0.00230 -0.00008
18816	12 11 10 -4.67183 -0.01533 -0.00052
18817	12 11 11 -84.92984 -0.26349 -0.00896
18818	12 12 1 797.73300 4.07274 0.13843
18819	12 12 2 14.34061 0.06847 0.00233
18820	12 12 3 62.54592 0.29495 0.01003
18821	12 12 5 34.88440 0.14875 0.00506
18822	12 12 6 218.63451 0.76839 0.02612
18823	12 12 7 10.49473 0.03507 0.00119
18824	12 12 8 11.41447 0.03767 0.00128
18825	12 12 9 -9.88762 -0.03004 -0.00102
18826	12 12 10 -198.34197 -0.58593 -0.01992
18827	12 12 11 91.56725 0.25576 0.00869
18828	12 12 12 327.97961 0.82479 0.02803
18829	13 1 1 6.96698 0.04257 0.00145
18830	13 2 1 0.43281 0.00247 0.00008
18831	13 2 2 -1.79852 -0.00961 -0.00033
18832	13 3 1 -0.34401 -0.00194 -0.00007
18833	13 3 2 -2.71059 -0.01431 -0.00049
18834	13 3 3 3.68927 0.01923 0.00065
18835	13 4 4 -2.71438 -0.01275 -0.00043
18836	13 5 1 -1.59138 -0.00812 -0.00028
18837	13 5 2 -0.83622 -0.00399 -0.00014
18838	13 5 3 2.52654 0.01191 0.00040
18839	13 5 4 8.43980 0.03776 0.00128
18840	13 5 5 -32.78978 -0.13977 -0.00475
18841	13 6 1 -7.78365 -0.03274 -0.00111
18842	13 6 2 -1.77920 -0.00700 -0.00024
18843	13 6 3 -2.51678 -0.00978 -0.00033
18844	13 6 4 -0.58217 -0.00215 -0.00007
18845	13 6 5 4.21275 0.01480 0.00050
18846	13 6 6 -0.60272 -0.00175 -0.00006
18847	13 7 1 0.58809 0.00235 0.00008
18848	13 7 2 -22.07070 -0.08255 -0.00281
18849	13 7 3 20.45038 0.07555 0.00257
18850	13 7 4 1.52535 0.00535 0.00018
18851	13 7 7 1.11208 0.00291 0.00010
18852	13 8 1 -1.44245 -0.00570 -0.00019
18853	13 8 2 31.55490 0.11655 0.00396
18854	13 8 3 -19.26483 -0.07028 -0.00239
18855	13 8 5 -1.87149 -0.00617 -0.00021
18856	13 8 6 -0.54364 -0.00148 -0.00005
18857	13 8 7 -2.37300 -0.00614 -0.00021
18858	13 8 8 2.06355 0.00527 0.00018
18859	13 9 2 1.93834 0.00659 0.00022
18860	13 9 3 -2.77799 -0.00933 -0.00032
18861	13 9 4 373.55689 1.19078 0.04047
18862	13 9 5 -416.55141 -1.26507 -0.04300
18863	13 9 6 -0.76071 -0.00190 -0.00006
18864	13 9 7 10.51151 0.02502 0.00085
18865	13 9 8 -13.35188 -0.03138 -0.00107
18866	13 9 9 38.27706 0.08283 0.00282
18867	13 10 1 -0.47770 -0.00169 -0.00006
18868	13 10 2 -6.72426 -0.02223 -0.00076
18869	13 10 3 -49.43799 -0.16145 -0.00549
18870	13 10 4 11.27683 0.03495 0.00119
18871	13 10 5 -6.27205 -0.01852 -0.00063
18872	13 10 6 -1.80427 -0.00439 -0.00015
18873	13 10 7 6.68978 0.01548 0.00053
18874	13 10 9 -2.26143 -0.00476 -0.00016
18875	13 10 10 -0.84589 -0.00173 -0.00006
18876	13 11 1 1.47891 0.00494 0.00017
18877	13 11 2 -4.69254 -0.01467 -0.00050
18878	13 11 3 -10.46257 -0.03231 -0.00110
18879	13 11 4 5.79446 0.01698 0.00058
18880	13 11 5 -4.32697 -0.01208 -0.00041
18881	13 11 6 2.61028 0.00601 0.00020
18882	13 11 7 2.83761 0.00621 0.00021
18883	13 11 9 4.36462 0.00868 0.00030
18884	13 11 10 1.48690 0.00288 0.00010
18885	13 11 11 4.71886 0.00863 0.00029
18886	13 12 1 2.63082 0.00792 0.00027
18887	13 12 3 -26.03402 -0.07237 -0.00246
18888	13 12 4 39.08066 0.10311 0.00350
18889	13 12 5 12.71475 0.03196 0.00109
18890	13 12 6 6.40113 0.01326 0.00045
18891	13 12 7 2.30426 0.00454 0.00015
18892	13 12 8 1.90656 0.00371 0.00013
18893	13 12 9 3.75336 0.00672 0.00023
18894	13 12 10 10.88989 0.01896 0.00064
18895	13 12 11 -5.02579 -0.00828 -0.00028
18896	13 12 12 -20.98728 -0.03111 -0.00106
18897	13 13 1 -2.05552 -0.00365 -0.00012
18898	13 13 2 1.91570 0.00318 0.00011
18899	13 13 3 19.81934 0.03248 0.00110
18900	13 13 4 1104.23753 1.71754 0.05838
18901	13 13 5 807.74556 1.19699 0.04068
18902	13 13 7 -12.35309 -0.01435 -0.00049
18903	13 13 8 16.89856 0.01938 0.00066
18904	13 13 9 -40.10881 -0.04235 -0.00144
18905	13 13 10 6.41884 0.00659 0.00022
18906	13 13 11 -6.78717 -0.00659 -0.00022
18907	13 13 12 -9.59260 -0.00838 -0.00028
18908	13 13 13 62.04092 0.03196 0.00109
18909	14 1 1 -0.41365 -0.00175 -0.00006
18910	14 2 2 -5.19623 -0.01923 -0.00065
18911	14 3 1 0.37493 0.00147 0.00005
18912	14 3 2 3.57554 0.01307 0.00044
18913	14 3 3 -9.69322 -0.03499 -0.00119
18914	14 4 4 1.65961 0.00540 0.00018
18915	14 5 1 5.26359 0.01860 0.00063
18916	14 5 2 -1.14805 -0.00379 -0.00013
18917	14 5 3 -1.28320 -0.00419 -0.00014
18918	14 5 4 -3.91075 -0.01212 -0.00041
18919	14 5 5 145.07792 0.42824 0.01456
18920	14 6 1 -37.19902 -0.10835 -0.00368
18921	14 6 2 -6.88504 -0.01875 -0.00064
18922	14 6 3 -8.43999 -0.02271 -0.00077
18923	14 6 5 -2.09295 -0.00509 -0.00017
18924	14 6 6 1.95534 0.00392 0.00013
18925	14 7 1 5.18829 0.01437 0.00049
18926	14 7 2 -75.35201 -0.19518 -0.00663
18927	14 7 3 68.36435 0.17490 0.00594
18928	14 7 5 -6.23566 -0.01443 -0.00049
18929	14 7 6 -0.61810 -0.00118 -0.00004
18930	14 8 1 -9.93009 -0.02716 -0.00092
18931	14 8 2 112.33371 0.28733 0.00977
18932	14 8 3 -63.97434 -0.16162 -0.00549
18933	14 8 5 10.36041 0.02367 0.00080
18934	14 8 6 -0.67295 -0.00127 -0.00004
18935	14 8 7 -3.76264 -0.00674 -0.00023
18936	14 9 1 -7.43584 -0.01872 -0.00064
18937	14 9 2 1.46359 0.00345 0.00012
18938	14 9 3 7.34802 0.01709 0.00058
18939	14 9 4 -55.97257 -0.12356 -0.00420
18940	14 9 5 48.70409 0.10243 0.00348
18941	14 9 6 -0.67539 -0.00117 -0.00004
18942	14 9 8 -1.09945 -0.00179 -0.00006
18943	14 9 9 -17.54587 -0.02629 -0.00089
18944	14 10 1 -57.11659 -0.13984 -0.00475
18945	14 10 2 -24.76750 -0.05671 -0.00193
18946	14 10 3 -174.67726 -0.39503 -0.01343
18947	14 10 4 -2.07267 -0.00445 -0.00015
18948	14 10 5 8.67469 0.01774 0.00060
18949	14 10 6 -16.67763 -0.02811 -0.00096
18950	14 10 7 15.18967 0.02434 0.00083
18951	14 10 8 11.83332 0.01873 0.00064
18952	14 10 9 1.30660 0.00190 0.00006
18953	14 10 10 -1.81404 -0.00257 -0.00009
18954	14 11 1 24.87271 0.05758 0.00196
18955	14 11 2 -13.44094 -0.02910 -0.00099
18956	14 11 3 -40.31316 -0.08620 -0.00293
18957	14 11 4 -0.88769 -0.00180 -0.00006
18958	14 11 5 -2.24060 -0.00433 -0.00015
18959	14 11 6 11.42867 0.01821 0.00062
18960	14 11 7 3.75653 0.00569 0.00019
18961	14 11 8 3.15529 0.00472 0.00016
18962	14 11 9 -0.89224 -0.00123 -0.00004
18963	14 11 10 2.63376 0.00353 0.00012
18964	14 12 1 219.89681 0.45830 0.01558
18965	14 12 2 1.33102 0.00259 0.00009
18966	14 12 3 -90.37854 -0.17399 -0.00591
18967	14 12 4 -6.29734 -0.01151 -0.00039
18968	14 12 6 75.01823 0.10763 0.00366
18969	14 12 7 10.64820 0.01453 0.00049
18970	14 12 8 11.34044 0.01528 0.00052
18971	14 12 9 11.72890 0.01455 0.00049
18972	14 12 11 2.06285 0.00235 0.00008
18973	14 12 12 -12.40587 -0.01274 -0.00043
18974	14 13 1 2.14451 0.00263 0.00009
18975	14 13 2 2.63701 0.00303 0.00010
18976	14 13 3 33.55549 0.03808 0.00129
18977	14 13 4 -164.52856 -0.17721 -0.00602
18978	14 13 5 -120.03266 -0.12318 -0.00419
18979	14 13 7 -5.57936 -0.00449 -0.00015
18980	14 13 8 -5.58866 -0.00444 -0.00015
18981	14 13 9 66.35768 0.04852 0.00165
18982	14 13 10 1.66403 0.00118 0.00004
18983	14 13 11 -18.95778 -0.01274 -0.00043
18984	14 13 12 -9.10475 -0.00551 -0.00019
18985	14 13 13 -54.55243 -0.01946 -0.00066
18986	14 14 1 60.37405 0.05137 0.00175
18987	14 14 2 5.89846 0.00469 0.00016
18988	14 14 3 134.66746 0.10583 0.00360
18989	14 14 4 24.00330 0.01790 0.00061
18990	14 14 6 30.69393 0.01798 0.00061
18991	14 14 7 -17.70395 -0.00986 -0.00034
18992	14 14 8 -24.38388 -0.01341 -0.00046
18993	14 14 10 2.78016 0.00137 0.00005
18994	14 14 11 -89.30796 -0.04157 -0.00141
18995	14 14 12 15.54791 0.00652 0.00022
18996	14 14 13 -8.61213 -0.00213 -0.00007
18997	14 14 14 -97.82933 -0.01674 -0.00057
18998	15 1 1 -3.43720 -0.00827 -0.00028
18999	15 2 1 -0.49072 -0.00110 -0.00004
19000	15 3 1 -0.68455 -0.00152 -0.00005
19001	15 3 2 2.85477 0.00594 0.00020
19002	15 3 3 -3.53535 -0.00726 -0.00025
19003	15 4 4 -1.46837 -0.00272 -0.00009
19004	15 5 1 -1.48170 -0.00298 -0.00010
19005	15 5 2 1.00932 0.00190 0.00006
19006	15 5 3 -2.65945 -0.00494 -0.00017
19007	15 5 4 1.19050 0.00210 0.00007
19008	15 5 5 -26.66769 -0.04478 -0.00152
19009	15 6 1 79.86584 0.13234 0.00450
19010	15 6 2 15.67082 0.02428 0.00083
19011	15 6 3 18.81943 0.02880 0.00098
19012	15 6 5 1.51454 0.00210 0.00007
19013	15 7 1 -11.37754 -0.01793 -0.00061
19014	15 7 2 166.10758 0.24477 0.00832
19015	15 7 3 -152.64068 -0.22216 -0.00755
19016	15 7 4 1.61244 0.00223 0.00008
19017	15 7 5 -1.11854 -0.00147 -0.00005
19018	15 7 6 1.77909 0.00193 0.00007
19019	15 8 1 20.34544 0.03166 0.00108
19020	15 8 2 -249.33751 -0.36282 -0.01233
19021	15 8 3 139.16155 0.20001 0.00680
19022	15 8 6 2.05851 0.00220 0.00007
19023	15 8 7 4.86861 0.00496 0.00017
19024	15 9 1 14.40277 0.02063 0.00070
19025	15 9 2 -4.57176 -0.00612 -0.00021
19026	15 9 3 -14.90520 -0.01972 -0.00067
19027	15 9 4 213.03111 0.26753 0.00909
19028	15 9 5 -211.71075 -0.25330 -0.00861
19029	15 9 6 4.91208 0.00484 0.00016
19030	15 9 7 1.99451 0.00187 0.00006
19031	15 10 1 117.03269 0.16301 0.00554
19032	15 10 2 59.51376 0.07752 0.00263
19033	15 10 3 379.99922 0.48889 0.01662
19034	15 10 4 6.69847 0.00818 0.00028
19035	15 10 5 -10.39826 -0.01210 -0.00041
19036	15 10 6 37.33089 0.03579 0.00122
19037	15 10 7 -33.64299 -0.03067 -0.00104
19038	15 10 8 -20.42238 -0.01839 -0.00062
19039	15 10 9 -1.86557 -0.00155 -0.00005
19040	15 11 1 -51.10222 -0.06730 -0.00229
19041	15 11 2 32.67947 0.04025 0.00137
19042	15 11 3 84.52187 0.10282 0.00349
19043	15 11 4 3.42150 0.00395 0.00013
19044	15 11 5 -4.82645 -0.00531 -0.00018
19045	15 11 6 -26.49480 -0.02402 -0.00082
19046	15 11 7 -7.41456 -0.00639 -0.00022
19047	15 11 8 -8.36876 -0.00712 -0.00024
19048	15 11 9 4.84176 0.00379 0.00013
19049	15 11 10 -11.01853 -0.00840 -0.00029
19050	15 12 1 -445.10521 -0.52775 -0.01794
19051	15 12 2 -2.48058 -0.00275 -0.00009
19052	15 12 3 198.95530 0.21789 0.00741
19053	15 12 4 23.06885 0.02398 0.00082
19054	15 12 5 -10.75386 -0.01065 -0.00036
19055	15 12 6 -161.77318 -0.13204 -0.00449
19056	15 12 7 -24.44227 -0.01897 -0.00064
19057	15 12 8 -24.15344 -0.01851 -0.00063
19058	15 12 9 -3.80197 -0.00268 -0.00009
19059	15 12 10 7.37394 0.00506 0.00017
19060	15 12 12 12.94126 0.00756 0.00026
19061	15 13 1 -4.71144 -0.00329 -0.00011
19062	15 13 2 -3.81608 -0.00249 -0.00008
19063	15 13 3 -75.80892 -0.04894 -0.00166
19064	15 13 4 615.85809 0.37738 0.01283
19065	15 13 5 455.22106 0.26576 0.00903
19066	15 13 6 -4.62181 -0.00222 -0.00008
19067	15 13 7 8.80588 0.00403 0.00014
19068	15 13 8 16.87352 0.00762 0.00026
19069	15 13 11 39.92132 0.01527 0.00052
19070	15 13 12 -7.05775 -0.00243 -0.00008
19071	15 13 13 -20.86823 -0.00424 -0.00014
19072	15 14 1 -127.80332 -0.06186 -0.00210
19073	15 14 2 -20.15594 -0.00912 -0.00031
19074	15 14 3 -287.71462 -0.12863 -0.00437
19075	15 14 4 -89.92781 -0.03816 -0.00130
19076	15 14 5 -83.59681 -0.03380 -0.00115
19077	15 14 6 -60.83965 -0.02027 -0.00069
19078	15 14 7 48.40648 0.01534 0.00052
19079	15 14 8 42.06130 0.01316 0.00045
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19081	15 14 11 198.11420 0.05246 0.00178
19082	15 14 12 -24.71524 -0.00589 -0.00020
19083	15 15 1 255.38340 0.07032 0.00239
19084	15 15 2 56.20002 0.01447 0.00049
19085	15 15 3 633.60865 0.16116 0.00548
19086	15 15 4 341.75968 0.08250 0.00280
19087	15 15 5 316.57477 0.07281 0.00247
19088	15 15 6 125.86584 0.02386 0.00081
19089	15 15 7 -101.94149 -0.01837 -0.00062
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19092	15 15 10 59.95232 0.00955 0.00032
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19095	15 15 13 27.70945 0.00222 0.00008
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19097	16 16 2 -38.64996 -0.77733 -0.02642
19098	16 16 3 5.38109 0.10689 0.00363
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19101	16 16 6 -173.65331 -2.57087 -0.08738
19102	16 16 7 -6.45266 -0.09084 -0.00309
19103	16 16 8 -12.55014 -0.17447 -0.00593
19104	16 16 9 1.83459 0.02348 0.00080
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19106	16 16 11 -7.93689 -0.09339 -0.00317
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19113	17 16 3 -10.27927 -0.18989 -0.00645
19114	17 16 5 0.33504 0.00560 0.00019
19115	17 16 6 5.49824 0.07570 0.00257
19116	17 16 7 2.23289 0.02923 0.00099
19117	17 16 8 3.12930 0.04045 0.00138
19118	17 16 10 -3.91593 -0.04532 -0.00154
19119	17 16 11 4.12323 0.04512 0.00153
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19126	17 17 4 -2.08395 -0.03398 -0.00115
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19128	17 17 6 0.62781 0.00804 0.00027
19129	17 17 7 80.05795 0.97464 0.03313
19130	17 17 8 90.19216 1.08428 0.03685
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19223	19 19 2 42.95322 0.32370 0.01100
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19225	19 19 5 -1.24675 -0.00839 -0.00029
19226	19 19 6 -61.68084 -0.34216 -0.01163
19227	19 19 7 27.27353 0.14387 0.00489
19228	19 19 8 23.38101 0.12179 0.00414
19229	19 19 9 -1.29265 -0.00620 -0.00021
19230	19 19 10 -25.15956 -0.11732 -0.00399
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19235	19 19 15 1.39730 0.00129 0.00004
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19241	20 16 7 -5.90093 -0.04352 -0.00148
19242	20 16 8 9.35851 0.06815 0.00232
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19249	20 16 15 278.63445 0.35910 0.01221
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19252	20 17 3 3.36635 0.03258 0.00111
19253	20 17 5 1.69398 0.01482 0.00050
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19259	20 17 11 63.56571 0.36436 0.01238
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19261	20 17 13 -22.64176 -0.06888 -0.00234
19262	20 17 14 -81.49639 -0.17169 -0.00584
19263	20 17 15 183.65601 0.22011 0.00748
19264	20 18 1 -47.61247 -0.34930 -0.01187
19265	20 18 2 119.07296 0.81694 0.02777
19266	20 18 3 -56.52544 -0.38305 -0.01302
19267	20 18 5 2.07438 0.01271 0.00043
19268	20 18 6 9.36669 0.04730 0.00161
19269	20 18 7 -1.57095 -0.00754 -0.00026
19270	20 18 8 -6.53723 -0.03100 -0.00105
19271	20 18 9 0.47395 0.00207 0.00007
19272	20 18 10 -55.60788 -0.23606 -0.00802
19273	20 18 11 6.08721 0.02443 0.00083
19274	20 18 12 -41.15206 -0.14871 -0.00505
19275	20 18 13 9.93809 0.02117 0.00072
19276	20 18 14 22.17558 0.03271 0.00111
19277	20 18 15 -52.45933 -0.04403 -0.00150
19278	20 19 1 263.94971 1.82032 0.06187
19279	20 19 2 -87.40086 -0.56368 -0.01916
19280	20 19 3 -111.42931 -0.70982 -0.02413
19281	20 19 5 1.16218 0.00669 0.00023
19282	20 19 6 -49.36307 -0.23435 -0.00797
19283	20 19 7 -28.17660 -0.12720 -0.00432
19284	20 19 8 -43.21180 -0.19263 -0.00655
19285	20 19 9 0.81157 0.00333 0.00011
19286	20 19 10 -16.26365 -0.06490 -0.00221
19287	20 19 11 8.54756 0.03225 0.00110
19288	20 19 12 45.65938 0.15510 0.00527
19289	20 19 13 -5.06361 -0.01014 -0.00034
19290	20 19 14 2.06714 0.00287 0.00010
19291	20 20 1 321.27142 1.89616 0.06445
19292	20 20 2 205.39874 1.13369 0.03853
19293	20 20 3 147.32130 0.80314 0.02730
19294	20 20 5 0.80572 0.00397 0.00014
19295	20 20 6 -57.51822 -0.23369 -0.00794
19296	20 20 7 50.52770 0.19521 0.00664
19297	20 20 8 38.61145 0.14731 0.00501
19298	20 20 10 -34.63889 -0.11830 -0.00402
19299	20 20 11 61.82291 0.19963 0.00679
19300	20 20 12 4.58878 0.01334 0.00045
19301	20 20 13 -1.93655 -0.00332 -0.00011
19302	20 20 15 1.70491 0.00115 0.00004
19303	21 16 1 -4.76781 -0.03891 -0.00132
19304	21 16 2 1.64492 0.01255 0.00043
19305	21 16 3 -1.13931 -0.00859 -0.00029
19306	21 16 5 -1.11697 -0.00761 -0.00026
19307	21 16 6 -197.48092 -1.10939 -0.03771
19308	21 16 7 -8.29114 -0.04429 -0.00151
19309	21 16 8 -3.58711 -0.01892 -0.00064
19310	21 16 9 7.89688 0.03835 0.00130
19311	21 16 10 133.37615 0.62981 0.02141
19312	21 16 11 -34.37741 -0.15349 -0.00522
19313	21 16 12 -373.69248 -1.50212 -0.05106
19314	21 16 13 6.83232 0.01619 0.00055
19315	21 16 14 -79.30193 -0.13013 -0.00442
19316	21 16 15 154.82977 0.14454 0.00491
19317	21 17 1 1.77378 0.01346 0.00046
19318	21 17 2 1.58470 0.01125 0.00038
19319	21 17 3 0.15940 0.00112 0.00004
19320	21 17 6 1.18977 0.00622 0.00021
19321	21 17 7 34.60185 0.17189 0.00584
19322	21 17 8 43.63897 0.21407 0.00728
19323	21 17 9 1.34481 0.00607 0.00021
19324	21 17 10 -3.79367 -0.01666 -0.00057
19325	21 17 11 -1.06379 -0.00442 -0.00015
19326	21 17 13 0.67054 0.00148 0.00005
19327	21 17 14 8.35489 0.01275 0.00043
19328	21 17 15 -19.24695 -0.01671 -0.00057
19329	21 18 1 0.23808 0.00127 0.00004
19330	21 18 2 -3.01371 -0.01498 -0.00051
19331	21 18 3 0.77610 0.00381 0.00013
19332	21 18 5 -4.63046 -0.02055 -0.00070
19333	21 18 6 0.70456 0.00258 0.00009
19334	21 18 7 -4.61646 -0.01606 -0.00055
19335	21 18 9 2.46648 0.00780 0.00027
19336	21 18 10 8.73299 0.02685 0.00091
19337	21 18 11 5.11180 0.01486 0.00051
19338	21 18 12 1.20008 0.00314 0.00011
19339	21 18 13 -4.91737 -0.00759 -0.00026
19340	21 18 15 8.70608 0.00529 0.00018
19341	21 19 1 -10.45124 -0.05221 -0.00177
19342	21 19 2 27.39344 0.12797 0.00435
19343	21 19 3 9.04254 0.04172 0.00142
19344	21 19 4 -0.34119 -0.00149 -0.00005
19345	21 19 5 11.41881 0.04764 0.00162
19346	21 19 6 2.74140 0.00943 0.00032
19347	21 19 7 3.63485 0.01189 0.00040
19348	21 19 8 3.60686 0.01165 0.00040
19349	21 19 9 1.54225 0.00458 0.00016
19350	21 19 10 -19.31744 -0.05584 -0.00190
19351	21 19 11 -10.71250 -0.02928 -0.00100
19352	21 19 12 15.64968 0.03851 0.00131
19353	21 19 13 -10.00113 -0.01451 -0.00049
19354	21 19 14 -33.19853 -0.03335 -0.00113
19355	21 19 15 59.55534 0.03403 0.00116
19356	21 20 1 29.03832 0.12414 0.00422
19357	21 20 2 -43.47697 -0.17382 -0.00591
19358	21 20 3 -17.62224 -0.06959 -0.00237
19359	21 20 4 -1.00604 -0.00377 -0.00013
19360	21 20 5 34.39211 0.12280 0.00417
19361	21 20 6 -22.57924 -0.06645 -0.00226
19362	21 20 7 -5.39638 -0.01510 -0.00051
19363	21 20 8 -0.59996 -0.00166 -0.00006
19364	21 20 9 1.02775 0.00261 0.00009
19365	21 20 10 -13.16352 -0.03256 -0.00111
19366	21 20 11 -1.10097 -0.00258 -0.00009
19367	21 20 12 -0.86637 -0.00182 -0.00006
19368	21 20 13 -8.20801 -0.01019 -0.00035
19369	21 20 14 -30.32564 -0.02607 -0.00089
19370	21 20 15 39.89060 0.01951 0.00066
19371	21 21 1 280.78550 0.86949 0.02955
19372	21 21 2 16.96949 0.04914 0.00167
19373	21 21 3 15.07585 0.04312 0.00147
19374	21 21 4 -26.69132 -0.07246 -0.00246
19375	21 21 5 941.08409 2.43403 0.08273
19376	21 21 6 -52.44795 -0.11180 -0.00380
19377	21 21 7 -11.40528 -0.02312 -0.00079
19378	21 21 8 24.10471 0.04825 0.00164
19379	21 21 9 -22.36421 -0.04121 -0.00140
19380	21 21 10 4.70989 0.00844 0.00029
19381	21 21 11 -8.51649 -0.01443 -0.00049
19382	21 21 12 -20.39269 -0.03110 -0.00106
19383	21 21 13 11.60695 0.01044 0.00035
19384	21 21 14 -127.25242 -0.07924 -0.00269
19385	21 21 15 19.29487 0.00683 0.00023
19386	22 16 1 -1.70720 -0.01070 -0.00036
19387	22 16 2 -6.60527 -0.03871 -0.00132
19388	22 16 3 4.17804 0.02418 0.00082
19389	22 16 5 4.18434 0.02190 0.00074
19390	22 16 6 467.47269 2.01658 0.06854
19391	22 16 7 10.86910 0.04458 0.00152
19392	22 16 8 8.66788 0.03511 0.00119
19393	22 16 9 -18.26536 -0.06811 -0.00232
19394	22 16 10 -313.71742 -1.13754 -0.03866
19395	22 16 11 76.41460 0.26198 0.00890
19396	22 16 12 867.54281 2.67781 0.09102
19397	22 16 13 -14.43769 -0.02627 -0.00089
19398	22 16 14 190.86828 0.24051 0.00817
19399	22 16 15 -362.92765 -0.26016 -0.00884
19400	22 17 1 -3.91219 -0.02280 -0.00077
19401	22 17 2 -25.19097 -0.13728 -0.00467
19402	22 17 3 -5.50934 -0.02966 -0.00101
19403	22 17 5 0.65481 0.00319 0.00011
19404	22 17 6 -9.86059 -0.03956 -0.00134
19405	22 17 7 -283.31725 -1.08074 -0.03673
19406	22 17 8 -95.79831 -0.36086 -0.01227
19407	22 17 9 7.25077 0.02514 0.00085
19408	22 17 10 -152.38015 -0.51382 -0.01746
19409	22 17 11 -41.20110 -0.13136 -0.00446
19410	22 17 12 -58.37744 -0.16757 -0.00570
19411	22 17 13 14.65835 0.02480 0.00084
19412	22 17 14 53.82700 0.06307 0.00214
19413	22 17 15 -114.95418 -0.07663 -0.00260
19414	22 18 1 5.67039 0.02314 0.00079
19415	22 18 2 -193.02668 -0.73660 -0.02504
19416	22 18 3 108.63884 0.40948 0.01392
19417	22 18 5 -0.50463 -0.00172 -0.00006
19418	22 18 6 -3.11317 -0.00875 -0.00030
19419	22 18 7 18.37325 0.04908 0.00167
19420	22 18 8 -7.12329 -0.01879 -0.00064
19421	22 18 9 3.82372 0.00929 0.00032
19422	22 18 10 -11.37631 -0.02686 -0.00091
19423	22 18 11 -13.63683 -0.03044 -0.00103
19424	22 18 12 -2.08326 -0.00419 -0.00014
19425	22 18 13 2.28412 0.00271 0.00009
19426	22 18 14 24.53818 0.02013 0.00068
19427	22 18 15 -56.69779 -0.02647 -0.00090
19428	22 19 1 36.70765 0.14081 0.00479
19429	22 19 2 -143.19861 -0.51369 -0.01746
19430	22 19 3 68.48414 0.24265 0.00825
19431	22 19 5 -2.58575 -0.00828 -0.00028
19432	22 19 7 -9.55098 -0.02398 -0.00082
19433	22 19 8 -4.53159 -0.01124 -0.00038
19434	22 19 9 -1.62549 -0.00371 -0.00013
19435	22 19 10 53.67851 0.11914 0.00405
19436	22 19 11 25.03372 0.05254 0.00179
19437	22 19 12 -36.26273 -0.06852 -0.00233
19438	22 19 13 13.24069 0.01475 0.00050
19439	22 19 14 45.98616 0.03547 0.00121
19440	22 19 15 -98.34919 -0.04316 -0.00147
19441	22 20 1 -58.86629 -0.19325 -0.00657
19442	22 20 2 150.03419 0.46060 0.01566
19443	22 20 3 -63.28086 -0.19188 -0.00652
19444	22 20 5 12.23754 0.03355 0.00114
19445	22 20 6 60.64816 0.13706 0.00466
19446	22 20 7 -4.77925 -0.01027 -0.00035
19447	22 20 8 -3.61457 -0.00767 -0.00026
19448	22 20 9 -1.01837 -0.00199 -0.00007
19449	22 20 10 53.96327 0.10251 0.00348
19450	22 20 11 -6.18269 -0.01110 -0.00038
19451	22 20 12 7.44712 0.01204 0.00041
19452	22 20 13 14.20097 0.01354 0.00046
19453	22 20 14 56.82915 0.03751 0.00128
19454	22 20 15 -138.01172 -0.05183 -0.00176
19455	22 21 1 -675.84039 -1.60705 -0.05462
19456	22 21 2 -52.76505 -0.11733 -0.00399
19457	22 21 3 -18.89673 -0.04150 -0.00141
19458	22 21 4 -13.79474 -0.02876 -0.00098
19459	22 21 5 475.07653 0.94354 0.03207
19460	22 21 6 78.52871 0.12854 0.00437
19461	22 21 7 0.95826 0.00149 0.00005
19462	22 21 8 3.99348 0.00614 0.00021
19463	22 21 10 25.21900 0.03470 0.00118
19464	22 21 11 -19.29485 -0.02510 -0.00085
19465	22 21 12 -11.40693 -0.01336 -0.00045
19466	22 21 14 -9.08027 -0.00434 -0.00015
19467	22 22 1 1595.11770 2.91258 0.09900
19468	22 22 2 311.85504 0.53251 0.01810
19469	22 22 3 364.48533 0.61474 0.02089
19470	22 22 4 -8.07814 -0.01293 -0.00044
19471	22 22 5 296.80566 0.45265 0.01539
19472	22 22 6 -184.74858 -0.23222 -0.00789
19473	22 22 7 -20.50706 -0.02451 -0.00083
19474	22 22 8 84.67748 0.09994 0.00340
19475	22 22 9 -14.85449 -0.01614 -0.00055
19476	22 22 10 -97.80363 -0.10333 -0.00351
19477	22 22 11 49.14547 0.04909 0.00167
19478	22 22 12 42.75287 0.03845 0.00131
19479	22 22 13 9.44902 0.00501 0.00017
19480	23 16 1 -4.59043 -0.01341 -0.00046
19481	23 16 2 -2.02112 -0.00552 -0.00019
19482	23 16 3 -1.20460 -0.00325 -0.00011
19483	23 16 5 -5.46408 -0.01333 -0.00045
19484	23 16 6 -573.34565 -1.15322 -0.03920
19485	23 16 7 -60.36219 -0.11545 -0.00392
19486	23 16 8 -21.56292 -0.04073 -0.00138
19487	23 16 9 27.12800 0.04717 0.00160
19488	23 16 10 394.38104 0.66678 0.02266
19489	23 16 11 -116.29021 -0.18590 -0.00632
19490	23 16 12 -1196.06069 -1.72138 -0.05851
19491	23 16 13 19.15153 0.01625 0.00055
19492	23 16 14 -261.46943 -0.15362 -0.00522
19493	23 16 15 499.82376 0.16706 0.00568
19494	23 17 1 0.40562 0.00110 0.00004
19495	23 17 2 -11.09620 -0.02820 -0.00096
19496	23 17 3 -4.12715 -0.01036 -0.00035
19497	23 17 6 -6.47175 -0.01211 -0.00041
19498	23 17 7 -906.92965 -1.61308 -0.05483
19499	23 17 8 -188.58706 -0.33123 -0.01126
19500	23 17 9 26.75128 0.04326 0.00147
19501	23 17 10 -594.99093 -0.93547 -0.03180
19502	23 17 11 -126.44210 -0.18796 -0.00639
19503	23 17 12 -199.62370 -0.26717 -0.00908
19504	23 17 13 71.41623 0.05635 0.00192
19505	23 17 14 241.61945 0.13201 0.00449
19506	23 17 15 -537.15913 -0.16696 -0.00567
19507	23 18 1 24.27812 0.04619 0.00157
19508	23 18 2 -716.09847 -1.27416 -0.04331
19509	23 18 3 430.19836 0.75605 0.02570
19510	23 18 4 -1.53975 -0.00257 -0.00009
19511	23 18 6 1.38712 0.00182 0.00006
19512	23 18 7 10.20669 0.01271 0.00043
19513	23 18 9 5.08391 0.00576 0.00020
19514	23 18 10 -13.13842 -0.01446 -0.00049
19515	23 18 11 -12.67158 -0.01319 -0.00045
19516	23 18 12 -37.78167 -0.03541 -0.00120
19517	23 18 13 32.22789 0.01781 0.00061
19518	23 18 14 141.04006 0.05396 0.00183
19519	23 18 15 -312.25612 -0.06796 -0.00231
19520	23 19 1 11.88208 0.02125 0.00072
19521	23 19 2 -411.29783 -0.68794 -0.02338
19522	23 19 3 282.66870 0.46699 0.01587
19523	23 19 4 -1.12911 -0.00177 -0.00006
19524	23 19 5 -2.72034 -0.00406 -0.00014
19525	23 19 6 -17.83844 -0.02196 -0.00075
19526	23 19 7 -1.09928 -0.00129 -0.00004
19527	23 19 8 1.79843 0.00208 0.00007
19528	23 19 10 -22.25690 -0.02303 -0.00078
19529	23 19 11 -2.17092 -0.00212 -0.00007
19530	23 19 12 35.57783 0.03134 0.00107
19531	23 19 13 -45.77296 -0.02377 -0.00081
19532	23 19 14 -182.08019 -0.06548 -0.00223
19533	23 19 15 408.28959 0.08354 0.00284
19534	23 20 1 123.25528 0.18866 0.00641
19535	23 20 2 377.17270 0.53990 0.01835
19536	23 20 3 -316.83697 -0.44796 -0.01523
19537	23 20 6 -62.76788 -0.06614 -0.00225
19538	23 20 7 -46.91972 -0.04701 -0.00160
19539	23 20 8 -17.45792 -0.01727 -0.00059
19540	23 20 10 3.64193 0.00323 0.00011
19541	23 20 11 -4.38749 -0.00367 -0.00012
19542	23 20 12 13.62556 0.01027 0.00035
19543	23 20 14 17.86798 0.00550 0.00019
19544	23 20 15 -55.54857 -0.00973 -0.00033
19545	23 21 1 878.77912 0.97432 0.03312
19546	23 21 2 -116.13251 -0.12041 -0.00409
19547	23 21 3 -63.00702 -0.06453 -0.00219
19548	23 21 4 22.47169 0.02184 0.00074
19549	23 21 5 -489.49706 -0.45329 -0.01541
19550	23 21 6 -105.15488 -0.08026 -0.00273
19551	23 21 7 26.84678 0.01948 0.00066
19552	23 21 8 -19.44146 -0.01393 -0.00047
19553	23 21 9 -160.69114 -0.10602 -0.00360
19554	23 21 10 -16.62078 -0.01066 -0.00036
19555	23 21 11 -2.48678 -0.00151 -0.00005
19556	23 21 12 -10.44204 -0.00570 -0.00019
19557	23 21 13 -24.54375 -0.00790 -0.00027
19558	23 21 14 -18.34108 -0.00409 -0.00014
19559	23 22 1 -2074.91309 -1.76653 -0.06004
19560	23 22 2 856.52835 0.68196 0.02318
19561	23 22 3 1194.26670 0.93917 0.03192
19562	23 22 4 23.44892 0.01750 0.00059
19563	23 22 5 -358.13280 -0.25467 -0.00866
19564	23 22 6 199.04714 0.11666 0.00397
19565	23 22 7 -45.60378 -0.02542 -0.00086
19566	23 22 8 203.61659 0.11206 0.00381
19567	23 22 9 -81.12401 -0.04110 -0.00140
19568	23 22 10 -19.20463 -0.00946 -0.00032
19569	23 22 11 -2.47750 -0.00115 -0.00004
19570	23 22 12 -47.45684 -0.01990 -0.00068
19571	23 22 13 -13.52327 -0.00334 -0.00011
19572	23 22 14 8.34369 0.00143 0.00005
19573	23 23 1 2691.28494 1.06836 0.03631
19574	23 23 2 2848.29015 1.05739 0.03594
19575	23 23 3 4209.93943 1.54368 0.05247
19576	23 23 4 560.52506 0.19507 0.00663
19577	23 23 5 319.51164 0.10594 0.00360
19578	23 23 6 -379.52749 -0.10371 -0.00353
19579	23 23 7 -131.01364 -0.03404 -0.00116
19580	23 23 8 653.67500 0.16773 0.00570
19581	23 23 9 171.09153 0.04042 0.00137
19582	23 23 10 -51.74111 -0.01188 -0.00040
19583	23 23 11 -9.67080 -0.00210 -0.00007
19584	23 23 12 84.75436 0.01657 0.00056
19585	23 23 13 40.33387 0.00465 0.00016
19586	24 16 1 -0.88229 -0.00215 -0.00007
19587	24 16 2 -0.57326 -0.00130 -0.00004
19588	24 16 5 -1.51820 -0.00309 -0.00010
19589	24 16 6 -6.47383 -0.01084 -0.00037
19590	24 16 7 -16.15054 -0.02572 -0.00087
19591	24 16 8 9.16665 0.01442 0.00049
19592	24 16 9 12.49074 0.01808 0.00061
19593	24 16 10 116.55439 0.16409 0.00558
19594	24 16 11 -46.61824 -0.06205 -0.00211
19595	24 16 12 -440.84826 -0.52832 -0.01796
19596	24 16 14 -119.18742 -0.05831 -0.00198
19597	24 16 15 235.70772 0.06560 0.00223
19598	24 17 2 4.93274 0.01044 0.00035
19599	24 17 5 -0.85064 -0.00161 -0.00005
19600	24 17 6 -14.41422 -0.02245 -0.00076
19601	24 17 7 -236.00457 -0.34953 -0.01188
19602	24 17 8 66.15095 0.09675 0.00329
19603	24 17 9 9.85850 0.01327 0.00045
19604	24 17 10 -236.70074 -0.30989 -0.01053
19605	24 17 11 -61.76947 -0.07646 -0.00260
19606	24 17 12 -82.10301 -0.09150 -0.00311
19607	24 17 13 34.88992 0.02292 0.00078
19608	24 17 14 120.06736 0.05463 0.00186
19609	24 17 15 -276.66067 -0.07161 -0.00243
19610	24 18 1 -13.27776 -0.02104 -0.00072
19611	24 18 2 -270.10638 -0.40020 -0.01360
19612	24 18 3 137.25067 0.20085 0.00683
19613	24 18 4 4.44260 0.00617 0.00021
19614	24 18 5 1.23817 0.00164 0.00006
19615	24 18 8 4.09972 0.00420 0.00014
19616	24 18 10 8.39932 0.00770 0.00026
19617	24 18 11 2.63560 0.00228 0.00008
19618	24 18 12 -3.68341 -0.00287 -0.00010
19619	24 18 14 21.42006 0.00682 0.00023
19620	24 18 15 -61.91412 -0.01122 -0.00038
19621	24 19 1 135.33894 0.20156 0.00685
19622	24 19 2 -58.24537 -0.08112 -0.00276
19623	24 19 3 126.28385 0.17372 0.00590
19624	24 19 4 2.85261 0.00372 0.00013
19625	24 19 6 -11.64823 -0.01194 -0.00041
19626	24 19 7 5.09730 0.00497 0.00017
19627	24 19 9 4.67808 0.00415 0.00014
19628	24 19 10 -3.88096 -0.00334 -0.00011
19629	24 19 11 -9.26677 -0.00755 -0.00026
19630	24 19 12 23.42883 0.01719 0.00058
19631	24 19 13 -10.86984 -0.00470 -0.00016
19632	24 19 14 -53.85923 -0.01613 -0.00055
19633	24 19 15 115.50618 0.01968 0.00067
19634	24 20 1 190.88151 0.24329 0.00827
19635	24 20 2 -2.42883 -0.00290 -0.00010
19636	24 20 3 -160.79003 -0.18930 -0.00643
19637	24 20 4 1.42770 0.00160 0.00005
19638	24 20 6 -30.87994 -0.02709 -0.00092
19639	24 20 7 -36.20132 -0.03020 -0.00103
19640	24 20 8 -2.91419 -0.00240 -0.00008
19641	24 20 9 19.04307 0.01444 0.00049
19642	24 20 10 5.23421 0.00386 0.00013
19643	24 20 11 -3.01596 -0.00210 -0.00007
19644	24 20 12 6.80815 0.00427 0.00015
19645	24 20 13 6.34329 0.00235 0.00008
19646	24 20 14 7.81685 0.00200 0.00007
19647	24 20 15 -23.82599 -0.00347 -0.00012
19648	24 21 1 199.86705 0.18452 0.00627
19649	24 21 2 -13.81767 -0.01193 -0.00041
19650	24 21 3 -10.14995 -0.00866 -0.00029
19651	24 21 4 -33.13272 -0.02682 -0.00091
19652	24 21 5 -138.12270 -0.10651 -0.00362
19653	24 21 6 -45.56412 -0.02896 -0.00098
19654	24 21 7 9.53070 0.00576 0.00020
19655	24 21 8 -5.70149 -0.00340 -0.00012
19656	24 21 9 666.73926 0.36631 0.01245
19657	24 21 10 16.03400 0.00857 0.00029
19658	24 21 12 44.17578 0.02009 0.00068
19659	24 21 13 167.75088 0.04497 0.00153
19660	24 21 14 -12.00920 -0.00223 -0.00008
19661	24 22 1 -465.94253 -0.33032 -0.01123
19662	24 22 2 189.45791 0.12561 0.00427
19663	24 22 3 364.30480 0.23856 0.00811
19664	24 22 4 -46.38616 -0.02883 -0.00098
19665	24 22 5 -104.04079 -0.06161 -0.00209
19666	24 22 6 85.93659 0.04194 0.00143
19667	24 22 8 66.20958 0.03034 0.00103
19668	24 22 9 384.03786 0.16202 0.00551
19669	24 22 10 -19.57336 -0.00803 -0.00027
19670	24 22 12 -4.16380 -0.00145 -0.00005
19671	24 22 13 74.51376 0.01534 0.00052
19672	24 23 1 628.06495 0.20761 0.00706
19673	24 23 2 706.22161 0.21831 0.00742
19674	24 23 3 1332.87983 0.40696 0.01383
19675	24 23 4 -2570.83634 -0.74500 -0.02532
19676	24 23 5 31.65866 0.00874 0.00030
19677	24 23 6 -170.69677 -0.03884 -0.00132
19678	24 23 7 26.51475 0.00574 0.00020
19679	24 23 8 192.47130 0.04113 0.00140
19680	24 23 9 -423.13755 -0.08324 -0.00283
19681	24 23 10 -120.98339 -0.02314 -0.00079
19682	24 23 11 -32.00067 -0.00579 -0.00020
19683	24 23 12 -8.06296 -0.00131 -0.00004
19684	24 23 13 -48.02176 -0.00461 -0.00016
19685	24 24 1 220.94201 0.06081 0.00207
19686	24 24 2 239.32480 0.06160 0.00209
19687	24 24 3 445.33391 0.11322 0.00385
19688	24 24 4 11687.91036 2.82034 0.09586
19689	24 24 5 295.29077 0.06789 0.00231
19690	24 24 6 -93.51161 -0.01772 -0.00060
19691	24 24 7 86.87946 0.01565 0.00053
19692	24 24 8 56.86414 0.01012 0.00034
19693	24 24 9 -112.28891 -0.01839 -0.00063
19694	24 24 10 -43.64679 -0.00695 -0.00024
19695	24 24 11 -60.76771 -0.00915 -0.00031
19696	24 24 12 -13.59094 -0.00184 -0.00006
19697	24 24 13 -34.54172 -0.00276 -0.00009
19698	24 24 15 -48.11507 -0.00151 -0.00005
19699
19700	Num. of 3rd derivatives larger than 0.371D-04: 1187 over 2600
19701
19702	........................................................
19703	: :
19704	: QUARTIC FORCE CONSTANTS IN NORMAL MODES :
19705	: :
19706	: FI = Reduced values [cm-1] (default input) :
19707	: k = Quartic Force Const.[AttoJamu(-2)Ang(-4)] :
19708	: K = Quartic Force Const.[Hartreeamu(-2)Bohr(-4)] :
19709	:......................................................:
19710
19711	I J K L FI(I,J,K,L) k(I,J,K,L) K(I,J,K,L)
19712
19713	1 1 1 1 640.11290 137.30802 2.46967
19714	2 1 1 1 14.17909 2.84434 0.05116
19715	2 2 1 1 0.79821 0.14974 0.00269
19716	2 2 2 1 -7.85603 -1.37824 -0.02479
19717	2 2 2 2 426.92494 70.04334 1.25983
19718	3 1 1 1 -2.59523 -0.51421 -0.00925
19719	3 2 1 1 -0.23134 -0.04287 -0.00077
19720	3 2 2 1 -1.19457 -0.20700 -0.00372
19721	3 2 2 2 90.44782 14.65695 0.26363
19722	3 3 1 1 0.54958 0.10058 0.00181
19723	3 3 2 1 -4.86691 -0.83298 -0.01498
19724	3 3 2 2 203.60638 32.58871 0.58615
19725	3 3 3 1 8.72424 1.47482 0.02653
19726	3 3 3 2 -326.31782 -51.58778 -0.92788
19727	3 3 3 3 822.64468 128.45428 2.31043
19728	4 1 1 1 -0.12402 -0.02332 -0.00042
19729	4 2 2 1 -0.01355 -0.00223 -0.00004
19730	4 2 2 2 0.51382 0.07903 0.00142
19731	4 3 2 2 0.28248 0.04291 0.00077
19732	4 3 3 2 -0.10142 -0.01522 -0.00027
19733	4 3 3 3 0.49078 0.07273 0.00131
19734	4 4 1 1 0.01488 0.00245 0.00004
19735	4 4 2 2 0.02809 0.00405 0.00007
19736	4 4 3 1 0.03114 0.00474 0.00009
19737	4 4 3 3 0.05157 0.00725 0.00013
19738	4 4 4 1 0.03464 0.00501 0.00009
19739	4 4 4 2 -0.61314 -0.08287 -0.00149
19740	4 4 4 3 -0.49323 -0.06585 -0.00118
19741	4 4 4 4 831.30492 105.32958 1.89450
19742	5 1 1 1 4.40467 0.78915 0.01419
19743	5 2 1 1 0.06451 0.01081 0.00019
19744	5 2 2 1 0.07677 0.01203 0.00022
19745	5 2 2 2 -3.19464 -0.46811 -0.00842
19746	5 3 1 1 -0.12424 -0.02056 -0.00037
19747	5 3 2 2 -3.42508 -0.49571 -0.00892
19748	5 3 3 1 -0.04275 -0.00654 -0.00012
19749	5 3 3 2 3.86569 0.55261 0.00994
19750	5 3 3 3 -11.37020 -1.60542 -0.02888
19751	5 4 1 1 -0.02139 -0.00336 -0.00006
19752	5 4 2 2 -0.01915 -0.00263 -0.00005
19753	5 4 3 3 -0.01807 -0.00242 -0.00004
19754	5 4 4 3 0.02277 0.00290 0.00005
19755	5 4 4 4 21.87288 2.64038 0.04749
19756	5 5 1 1 1.34580 0.20139 0.00362
19757	5 5 2 1 0.06174 0.00864 0.00016
19758	5 5 2 2 1.30487 0.17077 0.00307
19759	5 5 3 1 -0.09055 -0.01252 -0.00023
19760	5 5 3 2 -0.42902 -0.05546 -0.00100
19761	5 5 3 3 1.81485 0.23171 0.00417
19762	5 5 4 1 0.13214 0.01733 0.00031
19763	5 5 4 2 -0.08298 -0.01018 -0.00018
19764	5 5 4 3 -0.29802 -0.03611 -0.00065
19765	5 5 4 4 2.05506 0.23635 0.00425
19766	5 5 5 1 -5.87676 -0.73452 -0.01321
19767	5 5 5 2 3.17114 0.37066 0.00667
19768	5 5 5 3 12.75135 1.47213 0.02648
19769	5 5 5 4 -23.36162 -2.55980 -0.04604
19770	5 5 5 5 901.52490 94.11336 1.69276
19771	6 1 1 1 9.29113 1.37197 0.02468
19772	6 2 1 1 -0.06565 -0.00907 -0.00016
19773	6 2 2 1 -0.25640 -0.03311 -0.00060
19774	6 2 2 2 0.24909 0.03008 0.00054
19775	6 3 1 1 -1.63101 -0.22246 -0.00400
19776	6 3 2 2 -2.21025 -0.26365 -0.00474
19777	6 3 3 1 -0.10996 -0.01385 -0.00025
19778	6 3 3 2 2.12979 0.25093 0.00451
19779	6 3 3 3 -6.16576 -0.71752 -0.01291
19780	6 4 4 1 0.08216 0.00932 0.00017
19781	6 4 4 3 0.03575 0.00375 0.00007
19782	6 4 4 4 -0.26848 -0.02671 -0.00048
19783	6 5 1 1 -0.78378 -0.09667 -0.00174
19784	6 5 2 2 -0.16032 -0.01729 -0.00031
19785	6 5 3 3 0.16222 0.01707 0.00031
19786	6 5 5 1 0.39459 0.04065 0.00073
19787	6 5 5 2 -0.15706 -0.01513 -0.00027
19788	6 5 5 3 -0.02871 -0.00273 -0.00005
19789	6 5 5 4 0.14472 0.01307 0.00024
19790	6 5 5 5 -4.25652 -0.36623 -0.00659
19791	6 6 1 1 -250.25222 -25.43831 -0.45754
19792	6 6 2 1 -6.02678 -0.57291 -0.01030
19793	6 6 2 2 -3.24782 -0.28873 -0.00519
19794	6 6 3 1 0.08978 0.00843 0.00015
19795	6 6 3 2 -1.09852 -0.09646 -0.00173
19796	6 6 3 3 -0.86549 -0.07506 -0.00135
19797	6 6 4 1 0.03889 0.00347 0.00006
19798	6 6 5 1 -1.72391 -0.14636 -0.00263
19799	6 6 5 2 0.10502 0.00834 0.00015
19800	6 6 5 4 0.04968 0.00370 0.00007
19801	6 6 5 5 -0.59147 -0.04194 -0.00075
19802	6 6 6 1 -64.18640 -4.49147 -0.08079
19803	6 6 6 2 -2.59872 -0.17006 -0.00306
19804	6 6 6 3 -0.98879 -0.06391 -0.00115
19805	6 6 6 4 -0.06034 -0.00370 -0.00007
19806	6 6 6 5 0.22493 0.01315 0.00024
19807	6 6 6 6 11.70046 0.56362 0.01014
19808	7 1 1 1 2.23614 0.31398 0.00565
19809	7 2 1 1 0.22145 0.02908 0.00052
19810	7 2 2 1 -0.38568 -0.04736 -0.00085
19811	7 2 2 2 13.22484 1.51873 0.02732
19812	7 3 1 1 0.19795 0.02567 0.00046
19813	7 3 2 2 15.93151 1.80708 0.03250
19814	7 3 3 1 0.81730 0.09791 0.00176
19815	7 3 3 2 -35.11092 -3.93363 -0.07075
19816	7 3 3 3 51.73593 5.72498 0.10297
19817	7 4 2 2 0.10053 0.01082 0.00019
19818	7 4 3 3 0.11429 0.01200 0.00022
19819	7 4 4 4 0.77431 0.07325 0.00132
19820	7 5 1 1 -0.08108 -0.00951 -0.00017
19821	7 5 2 2 -0.78186 -0.08019 -0.00144
19822	7 5 3 3 -2.65721 -0.26588 -0.00478
19823	7 5 4 4 -0.03778 -0.00341 -0.00006
19824	7 5 5 1 0.25991 0.02546 0.00046
19825	7 5 5 3 0.12847 0.01162 0.00021
19826	7 5 5 4 0.23189 0.01991 0.00036
19827	7 5 5 5 -10.41994 -0.85251 -0.01533
19828	7 6 1 1 -3.43151 -0.33169 -0.00597
19829	7 6 2 2 -1.78182 -0.15063 -0.00271
19830	7 6 3 3 3.76367 0.31039 0.00558
19831	7 6 6 1 -2.64188 -0.17579 -0.00316
19832	7 6 6 2 0.43295 0.02694 0.00048
19833	7 6 6 3 0.44057 0.02708 0.00049
19834	7 6 6 6 -0.68848 -0.03154 -0.00057
19835	7 7 1 1 -1.74079 -0.16000 -0.00288
19836	7 7 2 1 3.05747 0.26281 0.00473
19837	7 7 2 2 -152.60249 -12.26671 -0.22063
19838	7 7 3 1 0.09856 0.00837 0.00015
19839	7 7 3 2 -10.53012 -0.83605 -0.01504
19840	7 7 3 3 -90.62127 -7.10652 -0.12782
19841	7 7 4 2 -0.16491 -0.01243 -0.00022
19842	7 7 4 3 -0.09743 -0.00725 -0.00013
19843	7 7 5 1 0.09143 0.00702 0.00013
19844	7 7 5 2 0.87331 0.06270 0.00113
19845	7 7 5 3 1.23154 0.08733 0.00157
19846	7 7 5 5 0.81052 0.05197 0.00093
19847	7 7 6 1 -0.92768 -0.05870 -0.00106
19848	7 7 6 2 0.70033 0.04144 0.00075
19849	7 7 6 3 0.42685 0.02495 0.00045
19850	7 7 6 5 -0.13865 -0.00733 -0.00013
19851	7 7 6 6 -1.86347 -0.08117 -0.00146
19852	7 7 7 1 -1.68795 -0.10156 -0.00183
19853	7 7 7 2 23.43370 1.31851 0.02372
19854	7 7 7 3 -2.06573 -0.11480 -0.00206
19855	7 7 7 4 -0.04633 -0.00244 -0.00004
19856	7 7 7 5 0.36396 0.01829 0.00033
19857	7 7 7 6 1.48985 0.06171 0.00111
19858	7 7 7 7 -7.45884 -0.29376 -0.00528
19859	8 1 1 1 1.24057 0.17201 0.00309
19860	8 2 1 1 0.40946 0.05309 0.00095
19861	8 2 2 1 0.60437 0.07329 0.00132
19862	8 2 2 2 3.27114 0.37096 0.00667
19863	8 3 1 1 0.03970 0.00508 0.00009
19864	8 3 2 2 -10.52076 -1.17842 -0.02120
19865	8 3 3 1 -0.35744 -0.04229 -0.00076
19866	8 3 3 2 22.70678 2.51212 0.04518
19867	8 3 3 3 -24.00583 -2.62320 -0.04718
19868	8 4 2 2 -0.04309 -0.00458 -0.00008
19869	8 4 3 3 -0.11829 -0.01227 -0.00022
19870	8 4 4 1 0.02757 0.00294 0.00005
19871	8 4 4 2 0.02470 0.00246 0.00004
19872	8 4 4 4 -0.09347 -0.00873 -0.00016
19873	8 5 1 1 0.24988 0.02894 0.00052
19874	8 5 2 2 1.67633 0.16978 0.00305
19875	8 5 3 3 2.94844 0.29133 0.00524
19876	8 5 5 1 0.18611 0.01800 0.00032
19877	8 5 5 2 -0.31640 -0.02862 -0.00051
19878	8 5 5 3 -0.29863 -0.02668 -0.00048
19879	8 5 5 4 -0.38046 -0.03226 -0.00058
19880	8 5 5 5 13.92285 1.12485 0.02023
19881	8 6 1 1 -12.71434 -1.21359 -0.02183
19882	8 6 2 2 12.85000 1.07268 0.01929
19883	8 6 3 3 -2.85530 -0.23253 -0.00418
19884	8 6 5 5 -0.20808 -0.01386 -0.00025
19885	8 6 6 1 -2.01149 -0.13217 -0.00238
19886	8 6 6 2 1.96029 0.12046 0.00217
19887	8 6 6 3 0.92819 0.05633 0.00101
19888	8 6 6 5 0.13133 0.00721 0.00013
19889	8 6 6 6 2.24279 0.10145 0.00182
19890	8 7 1 1 -0.28410 -0.02579 -0.00046
19891	8 7 2 2 -12.21757 -0.96980 -0.01744
19892	8 7 3 3 83.08936 6.43436 0.11573
19893	8 7 6 6 0.48319 0.02078 0.00037
19894	8 7 7 1 0.26511 0.01575 0.00028
19895	8 7 7 2 -3.41566 -0.18978 -0.00341
19896	8 7 7 3 21.59619 1.18517 0.02132
19897	8 7 7 5 0.16812 0.00834 0.00015
19898	8 7 7 6 0.37031 0.01515 0.00027
19899	8 7 7 7 3.94759 0.15353 0.00276
19900	8 8 1 1 -2.64040 -0.23665 -0.00426
19901	8 8 2 1 3.13767 0.26299 0.00473
19902	8 8 2 2 -177.00041 -13.87415 -0.24955
19903	8 8 3 1 -0.63152 -0.05228 -0.00094
19904	8 8 3 2 -12.45587 -0.96435 -0.01735
19905	8 8 3 3 -126.61413 -9.68222 -0.17415
19906	8 8 4 2 -0.17635 -0.01296 -0.00023
19907	8 8 4 3 -0.11972 -0.00869 -0.00016
19908	8 8 5 2 0.43238 0.03027 0.00054
19909	8 8 5 3 1.48594 0.10275 0.00185
19910	8 8 5 5 1.67135 0.10450 0.00188
19911	8 8 6 1 -1.54437 -0.09529 -0.00171
19912	8 8 6 2 -2.98525 -0.17225 -0.00310
19913	8 8 6 3 -0.47409 -0.02702 -0.00049
19914	8 8 6 5 -0.22699 -0.01170 -0.00021
19915	8 8 6 6 -0.72483 -0.03079 -0.00055
19916	8 8 7 1 -0.60338 -0.03540 -0.00064
19917	8 8 7 2 16.21206 0.88950 0.01600
19918	8 8 7 3 -14.61172 -0.79184 -0.01424
19919	8 8 7 5 -0.12330 -0.00604 -0.00011
19920	8 8 7 6 -0.20874 -0.00843 -0.00015
19921	8 8 7 7 5.30312 0.20366 0.00366
19922	8 8 8 1 0.62476 0.03620 0.00065
19923	8 8 8 2 20.68005 1.12045 0.02015
19924	8 8 8 3 18.56366 0.99342 0.01787
19925	8 8 8 5 0.30627 0.01482 0.00027
19926	8 8 8 6 -1.68248 -0.06710 -0.00121
19927	8 8 8 7 -6.16985 -0.23399 -0.00421
19928	8 8 8 8 44.79716 1.67764 0.03017
19929	9 1 1 1 -1.80152 -0.22997 -0.00414
19930	9 2 1 1 -0.03620 -0.00432 -0.00008
19931	9 2 2 1 0.06530 0.00729 0.00013
19932	9 2 2 2 -1.23754 -0.12920 -0.00232
19933	9 3 1 1 0.05186 0.00611 0.00011
19934	9 3 2 2 0.65197 0.06723 0.00121
19935	9 3 3 1 0.02678 0.00292 0.00005
19936	9 3 3 2 -0.75225 -0.07662 -0.00138
19937	9 3 3 3 1.45063 0.14593 0.00262
19938	9 4 1 1 0.05159 0.00577 0.00010
19939	9 4 2 2 0.02726 0.00267 0.00005
19940	9 4 3 3 0.03361 0.00321 0.00006
19941	9 4 4 1 0.03341 0.00328 0.00006
19942	9 4 4 2 -0.04805 -0.00441 -0.00008
19943	9 4 4 3 -0.08647 -0.00784 -0.00014
19944	9 4 4 4 27.35528 2.35277 0.04232
19945	9 5 1 1 -0.28558 -0.03045 -0.00055
19946	9 5 2 2 -0.13668 -0.01275 -0.00023
19947	9 5 3 3 -0.25920 -0.02358 -0.00042
19948	9 5 4 4 -6.53089 -0.53516 -0.00963
19949	9 5 5 1 0.68413 0.06092 0.00110
19950	9 5 5 2 -0.17596 -0.01465 -0.00026
19951	9 5 5 3 0.04662 0.00383 0.00007
19952	9 5 5 4 -9.41864 -0.73530 -0.01323
19953	9 5 5 5 13.02873 0.96906 0.01743
19954	9 6 1 1 -2.82333 -0.24810 -0.00446
19955	9 6 2 2 0.38745 0.02978 0.00054
19956	9 6 3 3 0.23258 0.01744 0.00031
19957	9 6 4 4 0.24539 0.01657 0.00030
19958	9 6 5 5 0.57285 0.03512 0.00063
19959	9 6 6 1 0.07423 0.00449 0.00008
19960	9 6 6 3 0.04455 0.00249 0.00004
19961	9 6 6 4 0.05474 0.00290 0.00005
19962	9 6 6 5 0.06790 0.00343 0.00006
19963	9 6 6 6 1.39317 0.05801 0.00104
19964	9 7 1 1 0.24031 0.02008 0.00036
19965	9 7 2 2 2.84484 0.20789 0.00374
19966	9 7 3 3 -3.22211 -0.22971 -0.00413
19967	9 7 4 4 -0.60762 -0.03902 -0.00070
19968	9 7 5 5 -1.33415 -0.07777 -0.00140
19969	9 7 7 2 0.10150 0.00519 0.00009
19970	9 7 7 3 -0.66368 -0.03353 -0.00060
19971	9 7 7 4 0.09150 0.00439 0.00008
19972	9 7 7 5 -0.59916 -0.02737 -0.00049
19973	9 8 1 1 -0.46427 -0.03831 -0.00069
19974	9 8 2 2 -1.16584 -0.08413 -0.00151
19975	9 8 3 3 4.00940 0.28226 0.00508
19976	9 8 5 5 0.81175 0.04673 0.00084
19977	9 8 6 6 0.05558 0.00217 0.00004
19978	9 8 7 7 -0.36045 -0.01274 -0.00023
19979	9 8 8 2 0.50524 0.02520 0.00045
19980	9 8 8 3 -0.38585 -0.01901 -0.00034
19981	9 8 8 4 0.12851 0.00601 0.00011
19982	9 8 8 5 -0.80112 -0.03569 -0.00064
19983	9 8 8 7 0.48863 0.01706 0.00031
19984	9 8 8 8 0.16604 0.00572 0.00010
19985	9 9 1 1 -0.58883 -0.04473 -0.00080
19986	9 9 2 2 -0.25540 -0.01697 -0.00031
19987	9 9 3 1 0.09082 0.00637 0.00011
19988	9 9 3 3 -0.29692 -0.01924 -0.00035
19989	9 9 4 1 -0.05956 -0.00397 -0.00007
19990	9 9 4 2 0.15974 0.00995 0.00018
19991	9 9 4 3 0.35573 0.02188 0.00039
19992	9 9 4 4 -132.83275 -7.75515 -0.13949
19993	9 9 5 1 0.81735 0.05186 0.00093
19994	9 9 5 2 -0.74649 -0.04429 -0.00080
19995	9 9 5 3 -2.76170 -0.16185 -0.00291
19996	9 9 5 4 23.97613 1.33363 0.02399
19997	9 9 5 5 -189.87435 -10.06220 -0.18098
19998	9 9 6 1 -0.07939 -0.00415 -0.00007
19999	9 9 6 3 0.07444 0.00360 0.00006
20000	9 9 6 4 -0.15250 -0.00699 -0.00013
20001	9 9 6 5 1.67393 0.07311 0.00132
20002	9 9 6 6 -0.16455 -0.00592 -0.00011
20003	9 9 7 1 -0.05641 -0.00281 -0.00005
20004	9 9 7 2 0.27844 0.01295 0.00023
20005	9 9 7 3 0.05126 0.00235 0.00004
20006	9 9 7 4 -0.57313 -0.02498 -0.00045
20007	9 9 7 5 1.62066 0.06731 0.00121
20008	9 9 7 7 0.38308 0.01247 0.00022
20009	9 9 8 2 -0.07659 -0.00352 -0.00006
20010	9 9 8 4 0.64705 0.02785 0.00050
20011	9 9 8 5 -2.72195 -0.11164 -0.00201
20012	9 9 8 7 -0.46093 -0.01482 -0.00027
20013	9 9 8 8 0.11374 0.00361 0.00006
20014	9 9 9 1 0.07342 0.00332 0.00006
20015	9 9 9 2 0.61017 0.02580 0.00046
20016	9 9 9 3 0.28727 0.01200 0.00022
20017	9 9 9 4 -13.43260 -0.53234 -0.00957
20018	9 9 9 5 -19.35247 -0.73070 -0.01314
20019	9 9 9 7 1.94280 0.05749 0.00103
20020	9 9 9 8 -1.65522 -0.04837 -0.00087
20021	9 9 9 9 -34.68283 -0.93303 -0.01678
20022	10 1 1 1 -26.62551 -3.30478 -0.05944
20023	10 2 1 1 -0.52598 -0.06105 -0.00110
20024	10 2 2 1 -0.98803 -0.10725 -0.00193
20025	10 2 2 2 19.42522 1.97193 0.03547
20026	10 3 1 1 0.31235 0.03581 0.00064
20027	10 3 2 2 -16.41646 -1.64602 -0.02961
20028	10 3 3 1 -0.59528 -0.06304 -0.00113
20029	10 3 3 2 5.61167 0.55575 0.01000
20030	10 3 3 3 -1.75190 -0.17137 -0.00308
20031	10 4 2 2 0.03731 0.00355 0.00006
20032	10 4 3 3 -0.13492 -0.01253 -0.00023
20033	10 4 4 1 -0.07311 -0.00697 -0.00013
20034	10 4 4 4 0.62646 0.05239 0.00094
20035	10 5 1 1 0.75974 0.07876 0.00142
20036	10 5 2 2 -0.20346 -0.01845 -0.00033
20037	10 5 3 3 3.06398 0.27101 0.00487
20038	10 5 4 4 -0.20010 -0.01594 -0.00029
20039	10 5 5 1 -0.97504 -0.08443 -0.00152
20040	10 5 5 2 -0.08726 -0.00707 -0.00013
20041	10 5 5 3 0.20223 0.01617 0.00029
20042	10 5 5 4 -0.48627 -0.03691 -0.00066
20043	10 5 5 5 9.04139 0.65389 0.01176
20044	10 6 1 1 24.50053 2.09342 0.03765
20045	10 6 2 2 -11.68698 -0.87331 -0.01571
20046	10 6 3 3 -8.98887 -0.65529 -0.01179
20047	10 6 5 5 -0.73605 -0.04387 -0.00079
20048	10 6 6 1 18.80449 1.10606 0.01989
20049	10 6 6 2 0.16420 0.00903 0.00016
20050	10 6 6 3 -0.48435 -0.02631 -0.00047
20051	10 6 6 5 0.13947 0.00685 0.00012
20052	10 6 6 6 0.10875 0.00440 0.00008
20053	10 7 1 1 3.51270 0.28540 0.00513
20054	10 7 2 2 -58.30139 -4.14268 -0.07451
20055	10 7 3 3 110.63340 7.66918 0.13794
20056	10 7 4 4 -0.07967 -0.00497 -0.00009
20057	10 7 5 5 -0.48221 -0.02733 -0.00049
20058	10 7 6 6 0.86284 0.03322 0.00060
20059	10 7 7 1 0.52890 0.02813 0.00051
20060	10 7 7 2 0.13747 0.00684 0.00012
20061	10 7 7 3 17.22862 0.84637 0.01522
20062	10 7 7 5 -0.26325 -0.01169 -0.00021
20063	10 7 7 6 1.09175 0.03997 0.00072
20064	10 7 7 7 12.75546 0.44407 0.00799
20065	10 8 1 1 -0.65542 -0.05259 -0.00095
20066	10 8 2 2 41.79931 2.93295 0.05275
20067	10 8 3 3 -130.52662 -8.93500 -0.16071
20068	10 8 5 5 -0.51488 -0.02882 -0.00052
20069	10 8 6 6 0.57162 0.02173 0.00039
20070	10 8 7 7 2.03432 0.06994 0.00126
20071	10 8 8 1 0.09306 0.00483 0.00009
20072	10 8 8 2 -10.87268 -0.52733 -0.00948
20073	10 8 8 3 10.20844 0.48903 0.00880
20074	10 8 8 5 -0.71355 -0.03091 -0.00056
20075	10 8 8 6 2.36245 0.08434 0.00152
20076	10 8 8 7 -5.56234 -0.18883 -0.00340
20077	10 8 8 8 -6.08800 -0.20409 -0.00367
20078	10 9 1 1 -3.69891 -0.27321 -0.00491
20079	10 9 2 2 4.78379 0.30902 0.00556
20080	10 9 3 3 6.45944 0.40707 0.00732
20081	10 9 4 4 -3.92126 -0.22260 -0.00400
20082	10 9 5 5 -5.25862 -0.27097 -0.00487
20083	10 9 6 6 0.27913 0.00977 0.00018
20084	10 9 7 7 -0.23754 -0.00752 -0.00014
20085	10 9 8 8 -1.19370 -0.03684 -0.00066
20086	10 9 9 1 0.20328 0.00894 0.00016
20087	10 9 9 2 0.33318 0.01370 0.00025
20088	10 9 9 5 -3.14657 -0.11552 -0.00208
20089	10 9 9 6 0.22580 0.00683 0.00012
20090	10 9 9 7 0.66213 0.01905 0.00034
20091	10 9 9 8 -0.55166 -0.01567 -0.00028
20092	10 9 9 9 0.33730 0.00882 0.00016
20093	10 10 1 1 -45.78249 -3.28813 -0.05914
20094	10 10 2 1 1.56265 0.10496 0.00189
20095	10 10 2 2 -130.43029 -8.19250 -0.14735
20096	10 10 3 1 -2.25743 -0.14976 -0.00269
20097	10 10 3 2 38.85777 2.41072 0.04336
20098	10 10 3 3 -202.93743 -12.43542 -0.22367
20099	10 10 4 2 -0.09627 -0.00567 -0.00010
20100	10 10 4 3 -0.17462 -0.01016 -0.00018
20101	10 10 4 4 -0.09654 -0.00533 -0.00010
20102	10 10 5 1 -0.62540 -0.03752 -0.00067
20103	10 10 5 2 -0.20592 -0.01155 -0.00021
20104	10 10 5 3 2.80589 0.15547 0.00280
20105	10 10 5 5 1.95883 0.09814 0.00177
20106	10 10 6 1 -7.92102 -0.39162 -0.00704
20107	10 10 6 2 0.42090 0.01946 0.00035
20108	10 10 6 3 -0.34340 -0.01568 -0.00028
20109	10 10 6 5 -0.26690 -0.01102 -0.00020
20110	10 10 6 6 1.23280 0.04196 0.00075
20111	10 10 7 1 -0.91158 -0.04286 -0.00077
20112	10 10 7 2 13.48280 0.59278 0.01066
20113	10 10 7 3 5.26205 0.22851 0.00411
20114	10 10 7 5 -0.29092 -0.01142 -0.00021
20115	10 10 7 6 -0.11517 -0.00373 -0.00007
20116	10 10 7 7 26.61516 0.81906 0.01473
20117	10 10 8 1 0.33050 0.01534 0.00028
20118	10 10 8 2 -1.09727 -0.04764 -0.00086
20119	10 10 8 3 -6.29658 -0.27001 -0.00486
20120	10 10 8 5 0.28088 0.01089 0.00020
20121	10 10 8 6 -0.62026 -0.01982 -0.00036
20122	10 10 8 7 -26.71189 -0.81176 -0.01460
20123	10 10 8 8 46.85600 1.40611 0.02529
20124	10 10 9 1 0.54738 0.02339 0.00042
20125	10 10 9 2 -0.23548 -0.00941 -0.00017
20126	10 10 9 4 0.25051 0.00939 0.00017
20127	10 10 9 5 -1.77320 -0.06330 -0.00114
20128	10 10 9 7 1.12506 0.03148 0.00057
20129	10 10 9 8 -0.79391 -0.02193 -0.00039
20130	10 10 9 9 0.43741 0.01113 0.00020
20131	10 10 10 1 8.95776 0.37227 0.00670
20132	10 10 10 2 16.55820 0.64352 0.01157
20133	10 10 10 3 -5.92524 -0.22745 -0.00409
20134	10 10 10 5 -0.21041 -0.00730 -0.00013
20135	10 10 10 6 5.47652 0.15667 0.00282
20136	10 10 10 7 -17.01079 -0.46275 -0.00832
20137	10 10 10 8 10.48997 0.28179 0.00507
20138	10 10 10 9 -1.62574 -0.04021 -0.00072
20139	10 10 10 10 81.97596 1.97127 0.03546
20140	11 1 1 1 -0.33594 -0.03942 -0.00071
20141	11 2 1 1 -0.27195 -0.02985 -0.00054
20142	11 2 2 1 -0.65435 -0.06716 -0.00121
20143	11 2 2 2 6.71701 0.64471 0.01160
20144	11 3 1 1 0.29039 0.03148 0.00057
20145	11 3 2 2 1.37279 0.13014 0.00234
20146	11 3 3 1 -0.12576 -0.01259 -0.00023
20147	11 3 3 2 -6.00160 -0.56198 -0.01011
20148	11 3 3 3 18.16859 1.68036 0.03022
20149	11 4 3 3 -0.02673 -0.00235 -0.00004
20150	11 4 4 1 -0.03173 -0.00286 -0.00005
20151	11 4 4 3 0.06386 0.00532 0.00010
20152	11 4 4 4 0.39030 0.03086 0.00056
20153	11 5 1 1 -0.44975 -0.04408 -0.00079
20154	11 5 2 2 0.09176 0.00787 0.00014
20155	11 5 3 3 0.77702 0.06498 0.00117
20156	11 5 4 4 -0.06718 -0.00506 -0.00009
20157	11 5 5 1 -0.08433 -0.00690 -0.00012
20158	11 5 5 2 0.12278 0.00940 0.00017
20159	11 5 5 3 0.93246 0.07051 0.00127
20160	11 5 5 5 -4.23712 -0.28974 -0.00521
20161	11 6 1 1 2.13545 0.17252 0.00310
20162	11 6 2 2 -3.44477 -0.24338 -0.00438
20163	11 6 3 3 -1.73823 -0.11981 -0.00215
20164	11 6 5 5 0.09350 0.00527 0.00009
20165	11 6 6 1 -5.45213 -0.30321 -0.00545
20166	11 6 6 2 -1.48502 -0.07723 -0.00139
20167	11 6 6 5 -0.12748 -0.00592 -0.00011
20168	11 6 6 6 0.36515 0.01398 0.00025
20169	11 7 1 1 -0.92068 -0.07073 -0.00127
20170	11 7 2 2 -12.10026 -0.81294 -0.01462
20171	11 7 3 3 22.16518 1.45277 0.02613
20172	11 7 5 5 0.13247 0.00710 0.00013
20173	11 7 6 6 -0.55103 -0.02006 -0.00036
20174	11 7 7 1 -0.71150 -0.03578 -0.00064
20175	11 7 7 2 -1.34419 -0.06321 -0.00114
20176	11 7 7 3 -2.08289 -0.09675 -0.00174
20177	11 7 7 5 0.30641 0.01287 0.00023
20178	11 7 7 6 0.97027 0.03359 0.00060
20179	11 7 7 7 3.21754 0.10591 0.00190
20180	11 8 1 1 0.45953 0.03486 0.00063
20181	11 8 2 2 25.04702 1.66171 0.02989
20182	11 8 3 3 -24.01556 -1.55436 -0.02796
20183	11 8 4 4 -0.04903 -0.00286 -0.00005
20184	11 8 5 5 -0.35950 -0.01903 -0.00034
20185	11 8 6 6 0.49733 0.01788 0.00032
20186	11 8 7 7 -1.74340 -0.05667 -0.00102
20187	11 8 8 1 -0.31609 -0.01550 -0.00028
20188	11 8 8 2 -9.55721 -0.43827 -0.00788
20189	11 8 8 3 -4.56542 -0.20678 -0.00372
20190	11 8 8 5 0.18231 0.00747 0.00013
20191	11 8 8 6 1.56218 0.05273 0.00095
20192	11 8 8 7 -1.04456 -0.03353 -0.00060
20193	11 8 8 8 -7.64031 -0.24217 -0.00436
20194	11 9 1 1 1.58652 0.11080 0.00199
20195	11 9 2 2 1.17072 0.07150 0.00129
20196	11 9 3 3 1.27647 0.07606 0.00137
20197	11 9 4 4 -1.97994 -0.10627 -0.00191
20198	11 9 5 5 -1.95959 -0.09547 -0.00172
20199	11 9 7 7 -0.53058 -0.01588 -0.00029
20200	11 9 8 8 -0.59895 -0.01748 -0.00031
20201	11 9 9 1 -0.06193 -0.00257 -0.00005
20202	11 9 9 3 0.05580 0.00214 0.00004
20203	11 9 9 4 -0.50737 -0.01849 -0.00033
20204	11 9 9 5 0.99507 0.03454 0.00062
20205	11 9 9 6 -0.13247 -0.00379 -0.00007
20206	11 10 1 1 15.67960 1.06475 0.01915
20207	11 10 2 2 -34.29651 -2.03681 -0.03663
20208	11 10 3 3 -42.29792 -2.45065 -0.04408
20209	11 10 4 4 -0.08506 -0.00444 -0.00008
20210	11 10 5 5 -0.72908 -0.03454 -0.00062
20211	11 10 6 6 -1.07244 -0.03451 -0.00062
20212	11 10 7 7 8.48641 0.24693 0.00444
20213	11 10 8 8 12.50009 0.35468 0.00638
20214	11 10 10 1 -4.46157 -0.17531 -0.00315
20215	11 10 10 2 3.91414 0.14383 0.00259
20216	11 10 10 3 -14.82155 -0.53794 -0.00968
20217	11 10 10 5 -0.68463 -0.02247 -0.00040
20218	11 10 10 6 -0.40630 -0.01099 -0.00020
20219	11 10 10 7 -1.58105 -0.04067 -0.00073
20220	11 10 10 8 0.93654 0.02379 0.00043
20221	11 10 10 9 -1.22767 -0.02871 -0.00052
20222	11 10 10 10 20.24383 0.46027 0.00828
20223	11 11 1 1 -7.69992 -0.49438 -0.00889
20224	11 11 2 1 -0.72115 -0.04330 -0.00078
20225	11 11 2 2 -13.60294 -0.76383 -0.01374
20226	11 11 3 1 -0.13199 -0.00783 -0.00014
20227	11 11 3 2 0.88185 0.04891 0.00088
20228	11 11 3 3 -11.66728 -0.63914 -0.01150
20229	11 11 5 2 0.09921 0.00498 0.00009
20230	11 11 5 3 0.81266 0.04025 0.00072
20231	11 11 5 4 0.06352 0.00299 0.00005
20232	11 11 5 5 0.11686 0.00523 0.00009
20233	11 11 6 1 1.88023 0.08310 0.00149
20234	11 11 6 2 0.39387 0.01628 0.00029
20235	11 11 6 3 0.16535 0.00675 0.00012
20236	11 11 6 6 0.80415 0.02447 0.00044
20237	11 11 7 1 -0.08296 -0.00349 -0.00006
20238	11 11 7 3 3.91252 0.15189 0.00273
20239	11 11 7 6 2.21698 0.06414 0.00115
20240	11 11 7 7 0.27136 0.00747 0.00013
20241	11 11 8 1 0.58642 0.02434 0.00044
20242	11 11 8 2 3.00082 0.11647 0.00209
20243	11 11 8 3 -4.13862 -0.15866 -0.00285
20244	11 11 8 5 -0.59475 -0.02062 -0.00037
20245	11 11 8 6 -3.16181 -0.09033 -0.00162
20246	11 11 8 7 -4.30757 -0.11703 -0.00210
20247	11 11 8 8 8.85263 0.23749 0.00427
20248	11 11 9 3 0.10145 0.00358 0.00006
20249	11 11 9 4 0.11124 0.00373 0.00007
20250	11 11 9 5 -0.53392 -0.01704 -0.00031
20251	11 11 9 7 -0.09540 -0.00239 -0.00004
20252	11 11 9 9 -0.12046 -0.00274 -0.00005
20253	11 11 10 1 2.41200 0.08961 0.00161
20254	11 11 10 2 4.35695 0.15138 0.00272
20255	11 11 10 3 -8.74586 -0.30013 -0.00540
20256	11 11 10 5 -0.42248 -0.01311 -0.00024
20257	11 11 10 6 -0.31580 -0.00808 -0.00015
20258	11 11 10 7 -0.40799 -0.00992 -0.00018
20259	11 11 10 8 0.91237 0.02191 0.00039
20260	11 11 10 9 -0.19777 -0.00437 -0.00008
20261	11 11 10 10 10.68573 0.22972 0.00413
20262	11 11 11 1 3.15030 0.11066 0.00199
20263	11 11 11 2 3.41611 0.11222 0.00202
20264	11 11 11 3 -1.03061 -0.03344 -0.00060
20265	11 11 11 5 0.49592 0.01455 0.00026
20266	11 11 11 6 15.11506 0.36550 0.00657
20267	11 11 11 7 6.12741 0.14089 0.00253
20268	11 11 11 8 -20.62416 -0.46830 -0.00842
20269	11 11 11 10 -7.81718 -0.15889 -0.00286
20270	11 11 11 11 101.14683 1.94386 0.03496
20271	12 1 1 1 62.76593 6.63176 0.11928
20272	12 2 1 1 1.30454 0.12890 0.00232
20273	12 2 2 1 -0.17326 -0.01601 -0.00029
20274	12 2 2 2 6.59756 0.57012 0.01025
20275	12 3 1 1 -0.97395 -0.09505 -0.00171
20276	12 3 2 2 -10.37483 -0.88552 -0.01593
20277	12 3 3 1 0.33404 0.03011 0.00054
20278	12 3 3 2 6.14487 0.51804 0.00932
20279	12 3 3 3 -7.89013 -0.65699 -0.01182
20280	12 4 1 1 -0.03839 -0.00356 -0.00006
20281	12 4 2 2 0.02986 0.00242 0.00004
20282	12 4 3 3 -0.05547 -0.00438 -0.00008
20283	12 4 4 1 0.22209 0.01803 0.00032
20284	12 4 4 2 -0.03702 -0.00281 -0.00005
20285	12 4 4 4 0.93843 0.06681 0.00120
20286	12 5 1 1 -2.93597 -0.25910 -0.00466
20287	12 5 2 2 -0.42231 -0.03259 -0.00059
20288	12 5 3 3 1.18823 0.08947 0.00161
20289	12 5 4 4 -0.62854 -0.04263 -0.00077
20290	12 5 5 1 1.14439 0.08435 0.00152
20291	12 5 5 2 -0.18313 -0.01262 -0.00023
20292	12 5 5 3 -0.83429 -0.05680 -0.00102
20293	12 5 5 4 0.03377 0.00218 0.00004
20294	12 5 5 5 -11.16736 -0.68751 -0.01237
20295	12 6 1 1 22.81314 1.65930 0.02984
20296	12 6 2 2 -4.04183 -0.25710 -0.00462
20297	12 6 3 3 -3.32285 -0.20620 -0.00371
20298	12 6 4 4 0.12364 0.00691 0.00012
20299	12 6 5 5 1.70255 0.08639 0.00155
20300	12 6 6 1 -22.90247 -1.14672 -0.02063
20301	12 6 6 2 -0.47963 -0.02246 -0.00040
20302	12 6 6 3 0.65898 0.03048 0.00055
20303	12 6 6 5 -1.17622 -0.04919 -0.00088
20304	12 6 6 6 -24.94173 -0.85968 -0.01546
20305	12 7 1 1 -9.91039 -0.68543 -0.01233
20306	12 7 2 2 -17.73733 -1.07288 -0.01930
20307	12 7 3 3 59.11904 3.48859 0.06275
20308	12 7 5 5 0.10015 0.00483 0.00009
20309	12 7 6 6 0.29888 0.00980 0.00018
20310	12 7 7 1 1.00399 0.04545 0.00082
20311	12 7 7 2 -2.39205 -0.10128 -0.00182
20312	12 7 7 3 10.92993 0.45707 0.00822
20313	12 7 7 5 -0.34263 -0.01296 -0.00023
20314	12 7 7 6 0.70751 0.02205 0.00040
20315	12 7 7 7 6.39931 0.18965 0.00341
20316	12 8 1 1 10.19832 0.69652 0.01253
20317	12 8 2 2 10.74188 0.64162 0.01154
20318	12 8 3 3 -69.23191 -4.03424 -0.07256
20319	12 8 4 4 0.04929 0.00259 0.00005
20320	12 8 5 5 0.39823 0.01897 0.00034
20321	12 8 6 6 -3.42597 -0.11088 -0.00199
20322	12 8 7 7 0.34731 0.01016 0.00018
20323	12 8 8 1 1.65724 0.07316 0.00132
20324	12 8 8 2 -3.85214 -0.15904 -0.00286
20325	12 8 8 3 10.24148 0.41763 0.00751
20326	12 8 8 5 -0.35328 -0.01303 -0.00023
20327	12 8 8 6 1.84001 0.05592 0.00101
20328	12 8 8 7 -5.51589 -0.15940 -0.00287
20329	12 8 8 8 -3.69446 -0.10543 -0.00190
20330	12 9 1 1 14.90902 0.93743 0.01686
20331	12 9 2 2 2.01535 0.11082 0.00199
20332	12 9 3 3 3.29976 0.17702 0.00318
20333	12 9 4 4 -12.54418 -0.60619 -0.01090
20334	12 9 5 5 -6.25843 -0.27452 -0.00494
20335	12 9 6 6 -0.97006 -0.02890 -0.00052
20336	12 9 8 8 -0.46739 -0.01228 -0.00022
20337	12 9 9 1 -0.19276 -0.00721 -0.00013
20338	12 9 9 3 0.18733 0.00647 0.00012
20339	12 9 9 4 -1.76612 -0.05793 -0.00104
20340	12 9 9 5 3.61685 0.11304 0.00203
20341	12 9 9 6 -0.15093 -0.00389 -0.00007
20342	12 9 9 7 0.32228 0.00789 0.00014
20343	12 9 9 8 -0.10341 -0.00250 -0.00004
20344	12 9 9 9 -1.45878 -0.03248 -0.00058
20345	12 10 1 1 142.43444 8.70813 0.15663
20346	12 10 2 2 -52.67269 -2.81633 -0.05066
20347	12 10 3 3 -103.13922 -5.38000 -0.09677
20348	12 10 4 4 -0.73404 -0.03449 -0.00062
20349	12 10 5 5 -3.77259 -0.16090 -0.00289
20350	12 10 6 6 -9.24235 -0.26777 -0.00482
20351	12 10 7 7 10.58691 0.27734 0.00499
20352	12 10 8 8 22.69221 0.57968 0.01043
20353	12 10 10 1 -22.55560 -0.79794 -0.01435
20354	12 10 10 2 4.26069 0.14096 0.00254
20355	12 10 10 3 0.39181 0.01280 0.00023
20356	12 10 10 5 -0.99967 -0.02954 -0.00053
20357	12 10 10 6 0.86355 0.02103 0.00038
20358	12 10 10 7 -10.98851 -0.25446 -0.00458
20359	12 10 10 8 8.43737 0.19294 0.00347
20360	12 10 10 9 -1.70223 -0.03584 -0.00064
20361	12 10 10 10 29.03440 0.59434 0.01069
20362	12 11 1 1 -53.27030 -3.07934 -0.05539
20363	12 11 2 2 -11.97787 -0.60554 -0.01089
20364	12 11 3 3 -19.34798 -0.95424 -0.01716
20365	12 11 5 5 -0.59956 -0.02418 -0.00043
20366	12 11 6 6 3.18349 0.08721 0.00157
20367	12 11 7 7 5.74720 0.14235 0.00256
20368	12 11 8 8 6.58826 0.15913 0.00286
20369	12 11 9 9 0.78946 0.01616 0.00029
20370	12 11 10 10 11.62835 0.22506 0.00405
20371	12 11 11 1 -1.65485 -0.05234 -0.00094
20372	12 11 11 2 -2.41891 -0.07154 -0.00129
20373	12 11 11 3 0.46044 0.01345 0.00024
20374	12 11 11 5 0.13844 0.00366 0.00007
20375	12 11 11 6 -6.57660 -0.14318 -0.00258
20376	12 11 11 8 6.34055 0.12962 0.00233
20377	12 11 11 9 -0.23013 -0.00433 -0.00008
20378	12 11 11 10 3.09244 0.05659 0.00102
20379	12 11 11 11 -32.64776 -0.56489 -0.01016
20380	12 12 1 1 -511.85137 -26.63873 -0.47913
20381	12 12 2 1 -10.77302 -0.52433 -0.00943
20382	12 12 2 2 -24.59670 -1.11953 -0.02014
20383	12 12 3 1 0.38616 0.01856 0.00033
20384	12 12 3 2 15.40495 0.69255 0.01246
20385	12 12 3 3 -53.56400 -2.37843 -0.04278
20386	12 12 4 1 0.17785 0.00811 0.00015
20387	12 12 4 4 -0.34858 -0.01394 -0.00025
20388	12 12 5 1 -7.14761 -0.31070 -0.00559
20389	12 12 5 2 0.10586 0.00430 0.00008
20390	12 12 5 3 0.67671 0.02717 0.00049
20391	12 12 5 4 -0.22390 -0.00853 -0.00015
20392	12 12 5 5 12.66090 0.45968 0.00827
20393	12 12 6 1 -61.81827 -2.21474 -0.03984
20394	12 12 6 2 -1.45491 -0.04875 -0.00088
20395	12 12 6 3 -1.54233 -0.05104 -0.00092
20396	12 12 6 4 0.07958 0.00250 0.00004
20397	12 12 6 5 -3.61836 -0.10827 -0.00195
20398	12 12 6 6 37.98310 0.93677 0.01685
20399	12 12 7 1 -5.60769 -0.19104 -0.00344
20400	12 12 7 2 5.04946 0.16087 0.00289
20401	12 12 7 3 -5.87046 -0.18473 -0.00332
20402	12 12 7 5 -0.51148 -0.01455 -0.00026
20403	12 12 7 6 -1.60882 -0.03773 -0.00068
20404	12 12 7 7 5.47670 0.12213 0.00220
20405	12 12 8 1 -0.46677 -0.01570 -0.00028
20406	12 12 8 2 -3.69285 -0.11618 -0.00209
20407	12 12 8 3 5.12682 0.15931 0.00287
20408	12 12 8 5 0.11153 0.00313 0.00006
20409	12 12 8 6 4.07516 0.09437 0.00170
20410	12 12 8 7 -8.11193 -0.17863 -0.00321
20411	12 12 8 8 12.24883 0.26636 0.00479
20412	12 12 9 1 3.67701 0.11388 0.00205
20413	12 12 9 2 0.08710 0.00252 0.00005
20414	12 12 9 3 -0.50477 -0.01444 -0.00026
20415	12 12 9 4 0.42259 0.01147 0.00021
20416	12 12 9 5 -1.44078 -0.03727 -0.00067
20417	12 12 9 6 3.21772 0.06860 0.00123
20418	12 12 9 7 0.14449 0.00293 0.00005
20419	12 12 9 9 -0.30148 -0.00556 -0.00010
20420	12 12 10 1 65.47693 1.97180 0.03547
20421	12 12 10 2 1.30996 0.03689 0.00066
20422	12 12 10 3 6.49841 0.18076 0.00325
20423	12 12 10 4 -0.09232 -0.00244 -0.00004
20424	12 12 10 5 1.79544 0.04516 0.00081
20425	12 12 10 6 16.23778 0.33662 0.00605
20426	12 12 10 7 -7.57459 -0.14932 -0.00269
20427	12 12 10 8 8.51447 0.16574 0.00298
20428	12 12 10 9 4.20837 0.07542 0.00136
20429	12 12 10 10 57.17304 0.99626 0.01792
20430	12 12 11 1 -9.71971 -0.27675 -0.00498
20431	12 12 11 2 -2.98912 -0.07959 -0.00143
20432	12 12 11 3 1.79752 0.04728 0.00085
20433	12 12 11 5 -0.15023 -0.00357 -0.00006
20434	12 12 11 6 -6.17517 -0.12104 -0.00218
20435	12 12 11 7 -0.77122 -0.01437 -0.00026
20436	12 12 11 8 -0.41240 -0.00759 -0.00014
20437	12 12 11 9 -2.93576 -0.04974 -0.00089
20438	12 12 11 10 -11.69940 -0.19276 -0.00347
20439	12 12 11 11 24.49654 0.38160 0.00686
20440	12 12 12 1 -151.56465 -3.88537 -0.06988
20441	12 12 12 2 -5.59268 -0.13408 -0.00241
20442	12 12 12 3 7.61642 0.18035 0.00324
20443	12 12 12 4 0.14116 0.00317 0.00006
20444	12 12 12 5 -3.11107 -0.06661 -0.00120
20445	12 12 12 6 -81.04623 -1.43022 -0.02572
20446	12 12 12 7 1.92748 0.03234 0.00058
20447	12 12 12 8 -7.02984 -0.11649 -0.00210
20448	12 12 12 9 -17.57789 -0.26816 -0.00482
20449	12 12 12 10 -150.21635 -2.22822 -0.04008
20450	12 12 12 11 64.10807 0.89912 0.01617
20451	12 12 12 12 690.33376 8.71684 0.15678
20452	13 1 1 1 -2.11475 -0.13172 -0.00237
20453	13 2 2 1 0.08033 0.00438 0.00008
20454	13 2 2 2 -2.28026 -0.11616 -0.00209
20455	13 3 2 2 2.87678 0.14475 0.00260
20456	13 3 3 1 0.05094 0.00271 0.00005
20457	13 3 3 2 -0.50316 -0.02501 -0.00045
20458	13 3 3 3 -1.43904 -0.07064 -0.00127
20459	13 4 1 1 -0.08095 -0.00442 -0.00008
20460	13 4 2 2 -0.11430 -0.00546 -0.00010
20461	13 4 3 3 -0.13167 -0.00613 -0.00011
20462	13 4 4 2 -0.10109 -0.00453 -0.00008
20463	13 4 4 3 -0.18659 -0.00825 -0.00015
20464	13 4 4 4 12.24330 0.51381 0.00924
20465	13 5 1 1 0.30817 0.01603 0.00029
20466	13 5 2 2 0.22050 0.01003 0.00018
20467	13 5 3 3 -0.33681 -0.01495 -0.00027
20468	13 5 4 4 -14.06339 -0.56230 -0.01011
20469	13 5 5 1 -1.06195 -0.04614 -0.00083
20470	13 5 5 2 0.35381 0.01438 0.00026
20471	13 5 5 3 0.20441 0.00820 0.00015
20472	13 5 5 4 6.96304 0.26525 0.00477
20473	13 5 5 5 5.82910 0.21155 0.00381
20474	13 6 1 1 6.57308 0.28184 0.00507
20475	13 6 2 2 1.83495 0.06881 0.00124
20476	13 6 3 3 1.52829 0.05591 0.00101
20477	13 6 4 4 0.55997 0.01845 0.00033
20478	13 6 5 5 -1.16915 -0.03497 -0.00063
20479	13 6 6 1 2.21724 0.06545 0.00118
20480	13 6 6 2 0.19475 0.00538 0.00010
20481	13 6 6 3 -0.15782 -0.00430 -0.00008
20482	13 6 6 4 -0.10789 -0.00279 -0.00005
20483	13 6 6 5 -0.20485 -0.00505 -0.00009
20484	13 6 6 6 -1.69647 -0.03447 -0.00062
20485	13 7 2 2 5.00744 0.17855 0.00321
20486	13 7 3 3 -21.56549 -0.75019 -0.01349
20487	13 7 4 4 -1.57780 -0.04944 -0.00089
20488	13 7 5 5 1.80341 0.05129 0.00092
20489	13 7 7 1 -0.13759 -0.00367 -0.00007
20490	13 7 7 2 0.83797 0.02091 0.00038
20491	13 7 7 3 -2.61513 -0.06447 -0.00116
20492	13 7 7 4 -0.13284 -0.00311 -0.00006
20493	13 7 7 5 0.59980 0.01337 0.00024
20494	13 7 7 6 -0.53441 -0.00982 -0.00018
20495	13 7 7 7 -2.29069 -0.04002 -0.00072
20496	13 8 1 1 0.42021 0.01692 0.00030
20497	13 8 2 2 -8.47465 -0.29840 -0.00537
20498	13 8 3 3 24.48292 0.84102 0.01513
20499	13 8 4 4 0.07273 0.00225 0.00004
20500	13 8 5 5 -0.64075 -0.01800 -0.00032
20501	13 8 7 7 0.59703 0.01030 0.00019
20502	13 8 8 1 -0.16716 -0.00435 -0.00008
20503	13 8 8 2 2.85240 0.06942 0.00125
20504	13 8 8 3 -2.47407 -0.05947 -0.00107
20505	13 8 8 4 -0.18136 -0.00414 -0.00007
20506	13 8 8 5 1.21307 0.02637 0.00047
20507	13 8 8 6 -0.79822 -0.01430 -0.00026
20508	13 8 8 7 1.45852 0.02485 0.00045
20509	13 8 8 8 1.72746 0.02906 0.00052
20510	13 9 1 1 0.65285 0.02420 0.00044
20511	13 9 3 3 -0.33470 -0.01058 -0.00019
20512	13 9 4 4 -327.10952 -9.31853 -0.16761
20513	13 9 5 5 305.88089 7.90949 0.14226
20514	13 9 6 6 0.27299 0.00480 0.00009
20515	13 9 8 8 1.01647 0.01574 0.00028
20516	13 9 9 2 -0.64662 -0.01334 -0.00024
20517	13 9 9 3 -0.14778 -0.00301 -0.00005
20518	13 9 9 4 -30.07319 -0.58154 -0.01046
20519	13 9 9 5 21.10997 0.38892 0.00700
20520	13 9 9 7 -2.81450 -0.04064 -0.00073
20521	13 9 9 8 2.35023 0.03351 0.00060
20522	13 9 9 9 -34.70814 -0.45560 -0.00819
20523	13 10 1 1 -0.22118 -0.00797 -0.00014
20524	13 10 2 2 20.03454 0.63149 0.01136
20525	13 10 3 3 37.11977 1.14144 0.02053
20526	13 10 4 4 -9.62298 -0.26655 -0.00479
20527	13 10 5 5 8.93741 0.22471 0.00404
20528	13 10 6 6 -0.23911 -0.00408 -0.00007
20529	13 10 7 7 -6.20359 -0.09580 -0.00172
20530	13 10 8 8 -10.53791 -0.15869 -0.00285
20531	13 10 9 9 -2.71970 -0.03471 -0.00062
20532	13 10 10 1 0.31044 0.00647 0.00012
20533	13 10 10 2 -1.69810 -0.03312 -0.00060
20534	13 10 10 3 1.10494 0.02128 0.00038
20535	13 10 10 4 -0.19402 -0.00355 -0.00006
20536	13 10 10 5 2.39206 0.04167 0.00075
20537	13 10 10 6 -1.50041 -0.02154 -0.00039
20538	13 10 10 7 3.32817 0.04543 0.00082
20539	13 10 10 8 -2.84482 -0.03835 -0.00069
20540	13 10 10 9 0.78255 0.00971 0.00017
20541	13 10 10 10 -17.74082 -0.21408 -0.00385
20542	13 11 2 2 5.68682 0.16948 0.00305
20543	13 11 3 3 7.16412 0.20829 0.00375
20544	13 11 4 4 -5.05099 -0.13229 -0.00238
20545	13 11 5 5 2.87597 0.06837 0.00123
20546	13 11 6 6 0.37742 0.00609 0.00011
20547	13 11 7 7 -1.18299 -0.01727 -0.00031
20548	13 11 8 8 -2.42695 -0.03456 -0.00062
20549	13 11 10 10 -3.16655 -0.03613 -0.00065
20550	13 11 11 1 0.45701 0.00852 0.00015
20551	13 11 11 2 0.50091 0.00873 0.00016
20552	13 11 11 3 0.12479 0.00215 0.00004
20553	13 11 11 4 -0.20173 -0.00330 -0.00006
20554	13 11 11 5 0.43797 0.00682 0.00012
20555	13 11 11 6 0.64623 0.00829 0.00015
20556	13 11 11 7 -0.88817 -0.01084 -0.00019
20557	13 11 11 8 0.35030 0.00422 0.00008
20558	13 11 11 9 0.93832 0.01041 0.00019
20559	13 11 11 10 -1.98066 -0.02137 -0.00038
20560	13 11 11 11 1.30290 0.01329 0.00024
20561	13 12 1 1 -1.95184 -0.05988 -0.00108
20562	13 12 2 2 8.38336 0.22494 0.00405
20563	13 12 3 3 18.79636 0.49202 0.00885
20564	13 12 4 4 -31.73903 -0.74839 -0.01346
20565	13 12 5 5 8.95261 0.19161 0.00345
20566	13 12 6 6 -0.29143 -0.00424 -0.00008
20567	13 12 7 7 -2.73082 -0.03590 -0.00065
20568	13 12 8 8 -4.93481 -0.06326 -0.00114
20569	13 12 9 9 -1.08714 -0.01181 -0.00021
20570	13 12 10 10 -7.55924 -0.07765 -0.00140
20571	13 12 11 11 -1.02940 -0.00945 -0.00017
20572	13 12 12 1 3.72515 0.05629 0.00101
20573	13 12 12 3 -0.71964 -0.01005 -0.00018
20574	13 12 12 4 -0.38578 -0.00511 -0.00009
20575	13 12 12 5 0.83416 0.01053 0.00019
20576	13 12 12 6 -2.90777 -0.03025 -0.00054
20577	13 12 12 7 1.90870 0.01888 0.00034
20578	13 12 12 8 -1.55863 -0.01523 -0.00027
20579	13 12 12 9 7.11438 0.06398 0.00115
20580	13 12 12 10 -6.37032 -0.05570 -0.00100
20581	13 12 12 11 -1.06246 -0.00878 -0.00016
20582	13 12 12 12 2.22482 0.01656 0.00030
20583	13 13 1 1 -0.54727 -0.00990 -0.00018
20584	13 13 2 2 -3.33989 -0.05283 -0.00095
20585	13 13 3 1 0.29526 0.00493 0.00009
20586	13 13 3 2 2.07002 0.03234 0.00058
20587	13 13 3 3 -7.19380 -0.11101 -0.00200
20588	13 13 4 2 0.21947 0.00325 0.00006
20589	13 13 4 3 0.31160 0.00456 0.00008
20590	13 13 4 4 -849.72941 -11.81147 -0.21245
20591	13 13 5 1 3.16930 0.04788 0.00086
20592	13 13 5 2 -1.90428 -0.02690 -0.00048
20593	13 13 5 3 -8.12149 -0.11332 -0.00204
20594	13 13 5 4 -20.08582 -0.26600 -0.00478
20595	13 13 5 5 -531.60650 -6.70742 -0.12064
20596	13 13 6 3 0.37364 0.00430 0.00008
20597	13 13 6 4 0.19829 0.00216 0.00004
20598	13 13 6 5 3.53705 0.03678 0.00066
20599	13 13 7 1 -0.17876 -0.00212 -0.00004
20600	13 13 7 2 1.20982 0.01339 0.00024
20601	13 13 7 4 -1.36562 -0.01417 -0.00025
20602	13 13 7 5 4.40653 0.04357 0.00078
20603	13 13 7 7 2.36002 0.01829 0.00033
20604	13 13 8 1 0.17632 0.00206 0.00004
20605	13 13 8 4 0.58632 0.00601 0.00011
20606	13 13 8 5 -6.15680 -0.06012 -0.00108
20607	13 13 8 6 -0.33976 -0.00273 -0.00005
20608	13 13 8 7 -2.90479 -0.02223 -0.00040
20609	13 13 8 8 2.63206 0.01989 0.00036
20610	13 13 9 1 -0.47932 -0.00516 -0.00009
20611	13 13 9 2 1.11861 0.01126 0.00020
20612	13 13 9 3 1.01184 0.01006 0.00018
20613	13 13 9 4 -6.93740 -0.06546 -0.00118
20614	13 13 9 5 9.02945 0.08117 0.00146
20615	13 13 9 6 -0.79880 -0.00592 -0.00011
20616	13 13 9 7 4.84278 0.03412 0.00061
20617	13 13 9 8 -3.15223 -0.02193 -0.00039
20618	13 13 9 9 296.32164 1.89794 0.03414
20619	13 13 10 2 0.71172 0.00697 0.00013
20620	13 13 10 3 -0.23732 -0.00229 -0.00004
20621	13 13 10 4 -0.33028 -0.00303 -0.00005
20622	13 13 10 5 -6.93843 -0.06065 -0.00109
20623	13 13 10 6 0.60282 0.00434 0.00008
20624	13 13 10 7 1.07897 0.00739 0.00013
20625	13 13 10 8 -0.72455 -0.00490 -0.00009
20626	13 13 10 9 13.73212 0.08552 0.00154
20627	13 13 10 10 5.20222 0.03150 0.00057
20628	13 13 11 1 -0.28414 -0.00281 -0.00005
20629	13 13 11 2 0.26365 0.00244 0.00004
20630	13 13 11 3 0.22743 0.00208 0.00004
20631	13 13 11 4 -0.56874 -0.00493 -0.00009
20632	13 13 11 5 4.25458 0.03516 0.00063
20633	13 13 11 6 -0.33346 -0.00227 -0.00004
20634	13 13 11 7 -0.36069 -0.00234 -0.00004
20635	13 13 11 9 4.03314 0.02375 0.00043
20636	13 13 11 10 0.82357 0.00472 0.00008
20637	13 13 11 11 -1.43951 -0.00779 -0.00014
20638	13 13 12 1 1.19247 0.01062 0.00019
20639	13 13 12 2 -0.26233 -0.00219 -0.00004
20640	13 13 12 3 0.37561 0.00309 0.00006
20641	13 13 12 4 0.79331 0.00620 0.00011
20642	13 13 12 5 6.34532 0.04721 0.00085
20643	13 13 12 6 0.60193 0.00369 0.00007
20644	13 13 12 7 0.56196 0.00328 0.00006
20645	13 13 12 9 24.04874 0.12749 0.00229
20646	13 13 12 10 2.30975 0.01191 0.00021
20647	13 13 12 11 3.53347 0.01722 0.00031
20648	13 13 12 12 4.33406 0.01902 0.00034
20649	13 13 13 2 -1.47354 -0.00724 -0.00013
20650	13 13 13 3 -1.66984 -0.00810 -0.00015
20651	13 13 13 4 2.21776 0.01021 0.00018
20652	13 13 13 5 22.91696 0.10052 0.00181
20653	13 13 13 7 -6.92285 -0.02380 -0.00043
20654	13 13 13 8 7.13457 0.02422 0.00044
20655	13 13 13 9 199.74633 0.62426 0.01123
20656	13 13 13 10 -1.28652 -0.00391 -0.00007
20657	13 13 13 11 4.42879 0.01272 0.00023
20658	13 13 13 12 37.13753 0.09607 0.00173
20659	13 13 13 13 2004.56126 3.05687 0.05498
20660	14 1 1 1 5.56976 0.24024 0.00432
20661	14 2 1 1 0.19091 0.00770 0.00014
20662	14 2 2 1 0.32548 0.01228 0.00022
20663	14 2 2 2 -10.80810 -0.38128 -0.00686
20664	14 3 1 1 -0.19904 -0.00793 -0.00014
20665	14 3 2 2 11.08501 0.38624 0.00695
20666	14 3 3 1 0.36811 0.01355 0.00024
20667	14 3 3 2 -6.54433 -0.22522 -0.00405
20668	14 3 3 3 4.71285 0.16020 0.00288
20669	14 4 3 3 0.12655 0.00408 0.00007
20670	14 4 4 1 -0.06803 -0.00226 -0.00004
20671	14 4 4 4 -1.30142 -0.03782 -0.00068
20672	14 5 1 1 -2.07829 -0.07487 -0.00135
20673	14 5 2 2 -0.91222 -0.02874 -0.00052
20674	14 5 3 3 -3.33948 -0.10265 -0.00185
20675	14 5 4 4 2.29640 0.06358 0.00114
20676	14 5 5 1 2.23794 0.06734 0.00121
20677	14 5 5 2 -0.17851 -0.00502 -0.00009
20678	14 5 5 3 -1.40495 -0.03905 -0.00070
20679	14 5 5 4 -0.81507 -0.02150 -0.00039
20680	14 5 5 5 -19.35586 -0.48646 -0.00875
20681	14 6 1 1 28.88235 0.85758 0.01542
20682	14 6 2 2 6.38965 0.16592 0.00298
20683	14 6 3 3 5.43236 0.13762 0.00248
20684	14 6 5 5 0.37351 0.00774 0.00014
20685	14 6 6 1 2.27929 0.04659 0.00084
20686	14 6 6 2 0.44301 0.00847 0.00015
20687	14 6 6 3 -0.32963 -0.00622 -0.00011
20688	14 6 6 6 -11.68323 -0.16439 -0.00296
20689	14 7 1 1 -2.82706 -0.07982 -0.00144
20690	14 7 2 2 14.43509 0.35644 0.00641
20691	14 7 3 3 -75.22760 -1.81219 -0.03259
20692	14 7 4 4 0.16469 0.00357 0.00006
20693	14 7 5 5 -1.01189 -0.01993 -0.00036
20694	14 7 7 1 -0.62839 -0.01161 -0.00021
20695	14 7 7 2 4.99870 0.08640 0.00155
20696	14 7 7 3 -9.06033 -0.15467 -0.00278
20697	14 7 7 5 -0.32531 -0.00502 -0.00009
20698	14 7 7 6 -1.52807 -0.01944 -0.00035
20699	14 7 7 7 -7.72878 -0.09350 -0.00168
20700	14 8 1 1 3.85137 0.10738 0.00193
20701	14 8 2 2 -29.52778 -0.71999 -0.01295
20702	14 8 3 3 85.55669 2.03523 0.03661
20703	14 8 5 5 1.74177 0.03388 0.00061
20704	14 8 6 6 -1.51344 -0.02000 -0.00036
20705	14 8 7 7 1.03866 0.01241 0.00022
20706	14 8 8 1 -0.33984 -0.00612 -0.00011
20707	14 8 8 2 12.82811 0.21621 0.00389
20708	14 8 8 3 -8.93761 -0.14878 -0.00268
20709	14 8 8 5 -0.85139 -0.01282 -0.00023
20710	14 8 8 6 -2.33514 -0.02897 -0.00052
20711	14 8 8 7 6.34391 0.07484 0.00135
20712	14 8 8 8 3.89833 0.04541 0.00082
20713	14 9 1 1 4.70386 0.12074 0.00217
20714	14 9 2 2 -2.25496 -0.05062 -0.00091
20715	14 9 3 3 -3.85650 -0.08446 -0.00152
20716	14 9 4 4 48.18564 0.95057 0.01710
20717	14 9 5 5 -67.26285 -1.20444 -0.02166
20718	14 9 6 6 -0.23743 -0.00289 -0.00005
20719	14 9 7 7 0.96979 0.01067 0.00019
20720	14 9 8 8 1.57698 0.01691 0.00030
20721	14 9 9 1 -0.17327 -0.00265 -0.00005
20722	14 9 9 4 0.96544 0.01293 0.00023
20723	14 9 9 5 4.99049 0.06367 0.00115
20724	14 9 9 6 -0.94317 -0.00992 -0.00018
20725	14 9 9 8 -0.25638 -0.00253 -0.00005
20726	14 9 9 9 9.91481 0.09013 0.00162
20727	14 10 1 1 37.56713 0.93761 0.01686
20728	14 10 2 2 67.98232 1.48387 0.02669
20729	14 10 3 3 130.06731 2.76968 0.04982
20730	14 10 4 4 1.43248 0.02748 0.00049
20731	14 10 5 5 -2.37205 -0.04130 -0.00074
20732	14 10 6 6 -3.77262 -0.04462 -0.00080
20733	14 10 7 7 -19.23800 -0.20574 -0.00370
20734	14 10 8 8 -35.12283 -0.36628 -0.00659
20735	14 10 9 9 0.39655 0.00350 0.00006
20736	14 10 10 1 -4.89361 -0.07067 -0.00127
20737	14 10 10 2 -3.05046 -0.04120 -0.00074
20738	14 10 10 3 2.96306 0.03953 0.00071
20739	14 10 10 5 -1.62778 -0.01963 -0.00035
20740	14 10 10 6 -5.87741 -0.05843 -0.00105
20741	14 10 10 7 15.45957 0.14615 0.00263
20742	14 10 10 8 -14.20910 -0.13264 -0.00239
20743	14 10 10 9 2.48044 0.02132 0.00038
20744	14 10 10 10 -62.29826 -0.52059 -0.00936
20745	14 11 1 1 -13.69837 -0.32325 -0.00581
20746	14 11 2 2 19.43923 0.40118 0.00722
20747	14 11 3 3 24.51597 0.49360 0.00888
20748	14 11 4 4 0.77573 0.01407 0.00025
20749	14 11 5 5 -1.71797 -0.02828 -0.00051
20750	14 11 6 6 3.00710 0.03363 0.00060
20751	14 11 7 7 -3.92713 -0.03971 -0.00071
20752	14 11 8 8 -8.51014 -0.08391 -0.00151
20753	14 11 9 9 0.28243 0.00236 0.00004
20754	14 11 10 10 -10.85117 -0.08574 -0.00154
20755	14 11 11 1 1.65992 0.02143 0.00039
20756	14 11 11 2 1.90952 0.02305 0.00041
20757	14 11 11 3 -0.17500 -0.00209 -0.00004
20758	14 11 11 5 -0.40660 -0.00438 -0.00008
20759	14 11 11 6 1.44206 0.01282 0.00023
20760	14 11 11 7 -4.03705 -0.03412 -0.00061
20761	14 11 11 8 2.73453 0.02282 0.00041
20762	14 11 11 9 0.68349 0.00525 0.00009
20763	14 11 11 10 -7.63824 -0.05706 -0.00103
20764	14 11 11 11 -0.72855 -0.00515 -0.00009
20765	14 12 1 1 -141.35305 -3.00316 -0.05402
20766	14 12 2 2 28.56606 0.53078 0.00955
20767	14 12 3 3 66.36142 1.20292 0.02164
20768	14 12 4 4 5.15343 0.08415 0.00151
20769	14 12 5 5 3.23874 0.04800 0.00086
20770	14 12 6 6 11.08286 0.11158 0.00201
20771	14 12 7 7 -7.50015 -0.06828 -0.00123
20772	14 12 8 8 -15.28628 -0.13570 -0.00244
20773	14 12 9 9 -1.06829 -0.00804 -0.00014
20774	14 12 10 10 -11.81183 -0.08402 -0.00151
20775	14 12 11 11 2.78387 0.01770 0.00032
20776	14 12 12 1 -22.62293 -0.23675 -0.00426
20777	14 12 12 2 -0.58632 -0.00574 -0.00010
20778	14 12 12 3 -1.53181 -0.01481 -0.00027
20779	14 12 12 5 -9.18372 -0.08027 -0.00144
20780	14 12 12 6 -29.06254 -0.20937 -0.00377
20781	14 12 12 7 9.57304 0.06558 0.00118
20782	14 12 12 8 -9.55368 -0.06463 -0.00116
20783	14 12 12 9 -5.39008 -0.03357 -0.00060
20784	14 12 12 10 -69.75989 -0.42242 -0.00760
20785	14 12 12 11 9.16481 0.05247 0.00094
20786	14 12 12 12 209.72890 1.08109 0.01944
20787	14 13 1 1 -1.38624 -0.01736 -0.00031
20788	14 13 2 2 -11.03165 -0.12083 -0.00217
20789	14 13 3 3 -24.16053 -0.25818 -0.00464
20790	14 13 4 4 125.19860 1.20514 0.02168
20791	14 13 5 5 111.65314 0.97555 0.01755
20792	14 13 6 6 -1.05689 -0.00627 -0.00011
20793	14 13 7 7 2.93782 0.01577 0.00028
20794	14 13 8 8 4.54429 0.02378 0.00043
20795	14 13 9 9 -57.61222 -0.25553 -0.00460
20796	14 13 10 10 7.70197 0.03230 0.00058
20797	14 13 11 11 -8.23141 -0.03086 -0.00056
20798	14 13 12 12 2.28642 0.00695 0.00012
20799	14 13 13 1 -1.01737 -0.00370 -0.00007
20800	14 13 13 4 -5.61868 -0.01791 -0.00032
20801	14 13 13 5 7.18344 0.02182 0.00039
20802	14 13 13 6 -1.51357 -0.00379 -0.00007
20803	14 13 13 8 -2.16286 -0.00508 -0.00009
20804	14 13 13 9 -8.67577 -0.01878 -0.00034
20805	14 13 13 10 -2.99944 -0.00631 -0.00011
20806	14 13 13 12 -4.99084 -0.00894 -0.00016
20807	14 13 13 13 -338.78275 -0.35776 -0.00643
20808	14 14 1 1 -39.58638 -0.34334 -0.00618
20809	14 14 2 2 -35.42952 -0.26874 -0.00483
20810	14 14 3 2 22.07461 0.16538 0.00297
20811	14 14 3 3 -81.64624 -0.60417 -0.01087
20812	14 14 4 4 -18.84138 -0.12559 -0.00226
20813	14 14 5 1 -2.42365 -0.01756 -0.00032
20814	14 14 5 2 -0.45639 -0.00309 -0.00006
20815	14 14 5 3 1.99682 0.01336 0.00024
20816	14 14 5 5 -33.36968 -0.20190 -0.00363
20817	14 14 6 1 -6.05522 -0.03615 -0.00065
20818	14 14 6 2 -0.69538 -0.00388 -0.00007
20819	14 14 6 3 1.38784 0.00765 0.00014
20820	14 14 6 6 -1.71856 -0.00706 -0.00013
20821	14 14 7 1 -0.41675 -0.00237 -0.00004
20822	14 14 7 2 7.17096 0.03807 0.00068
20823	14 14 7 3 -1.80455 -0.00946 -0.00017
20824	14 14 7 5 1.24731 0.00591 0.00011
20825	14 14 7 6 -0.78518 -0.00307 -0.00006
20826	14 14 7 7 11.60617 0.04313 0.00078
20827	14 14 8 2 1.21856 0.00639 0.00011
20828	14 14 8 3 4.88797 0.02531 0.00046
20829	14 14 8 5 -2.51926 -0.01180 -0.00021
20830	14 14 8 7 -12.50003 -0.04587 -0.00083
20831	14 14 8 8 17.47090 0.06331 0.00114
20832	14 14 9 2 0.44106 0.00213 0.00004
20833	14 14 9 5 10.99208 0.04739 0.00085
20834	14 14 9 6 -0.92604 -0.00329 -0.00006
20835	14 14 9 9 7.11806 0.02186 0.00039
20836	14 14 10 1 -1.18641 -0.00595 -0.00011
20837	14 14 10 2 -2.28011 -0.01070 -0.00019
20838	14 14 10 3 1.62873 0.00755 0.00014
20839	14 14 10 6 0.83328 0.00288 0.00005
20840	14 14 10 7 -9.84989 -0.03236 -0.00058
20841	14 14 10 8 10.86060 0.03523 0.00063
20842	14 14 10 10 35.79468 0.10395 0.00187
20843	14 14 11 3 1.87807 0.00823 0.00015
20844	14 14 11 5 1.29656 0.00514 0.00009
20845	14 14 11 7 -3.13663 -0.00974 -0.00018
20846	14 14 11 8 2.40810 0.00739 0.00013
20847	14 14 11 9 0.97094 0.00274 0.00005
20848	14 14 11 10 9.19937 0.02526 0.00045
20849	14 14 11 11 -32.89287 -0.08539 -0.00154
20850	14 14 12 1 6.89759 0.02947 0.00053
20851	14 14 12 2 -1.58577 -0.00634 -0.00011
20852	14 14 12 3 1.57441 0.00621 0.00011
20853	14 14 12 5 -2.64946 -0.00945 -0.00017
20854	14 14 12 6 2.72658 0.00802 0.00014
20855	14 14 12 7 -4.06869 -0.01138 -0.00020
20856	14 14 12 8 5.22160 0.01442 0.00026
20857	14 14 12 9 -7.63532 -0.01941 -0.00035
20858	14 14 12 10 -8.89599 -0.02199 -0.00040
20859	14 14 12 11 23.56890 0.05509 0.00099
20860	14 14 12 12 82.80428 0.17424 0.00313
20861	14 14 13 5 -19.01038 -0.03999 -0.00072
20862	14 14 13 7 2.60526 0.00429 0.00008
20863	14 14 13 8 -3.30621 -0.00538 -0.00010
20864	14 14 13 9 -4.17973 -0.00626 -0.00011
20865	14 14 13 10 -6.57150 -0.00958 -0.00017
20866	14 14 13 11 -2.88921 -0.00398 -0.00007
20867	14 14 13 12 4.39796 0.00546 0.00010
20868	14 14 13 13 51.92453 0.03797 0.00068
20869	14 14 14 1 2.75800 0.00481 0.00009
20870	14 14 14 2 1.29642 0.00211 0.00004
20871	14 14 14 3 -1.68058 -0.00271 -0.00005
20872	14 14 14 7 7.45926 0.00852 0.00015
20873	14 14 14 8 -8.09128 -0.00912 -0.00016
20874	14 14 14 9 -2.58728 -0.00269 -0.00005
20875	14 14 14 10 -27.14268 -0.02739 -0.00049
20876	14 14 14 11 -2.93601 -0.00280 -0.00005
20877	14 14 14 12 11.61172 0.00997 0.00018
20878	14 14 14 13 13.87584 0.00703 0.00013
20879	14 14 14 14 95.48670 0.03349 0.00060
20880	15 1 1 1 -10.69946 -0.26255 -0.00472
20881	15 2 1 1 -0.44903 -0.01030 -0.00019
20882	15 2 2 1 -0.80038 -0.01718 -0.00031
20883	15 2 2 2 23.62430 0.47411 0.00853
20884	15 3 1 1 0.49417 0.01120 0.00020
20885	15 3 2 2 -22.15761 -0.43922 -0.00790
20886	15 3 3 1 -0.78581 -0.01645 -0.00030
20887	15 3 3 2 9.72006 0.19031 0.00342
20888	15 3 3 3 -0.42415 -0.00820 -0.00015
20889	15 4 3 3 -0.24719 -0.00454 -0.00008
20890	15 4 4 1 0.13902 0.00262 0.00005
20891	15 4 4 4 6.02722 0.09965 0.00179
20892	15 5 1 1 1.94288 0.03982 0.00072
20893	15 5 2 2 -0.40068 -0.00718 -0.00013
20894	15 5 3 3 4.12576 0.07214 0.00130
20895	15 5 4 4 -7.54894 -0.11891 -0.00214
20896	15 5 5 1 0.80145 0.01372 0.00025
20897	15 5 5 2 -0.52446 -0.00840 -0.00015
20898	15 5 5 3 0.75546 0.01195 0.00021
20899	15 5 5 4 4.86070 0.07295 0.00131
20900	15 5 5 5 15.15960 0.21675 0.00390
20901	15 6 1 1 -64.81778 -1.09489 -0.01969
20902	15 6 2 2 -14.36753 -0.21225 -0.00382
20903	15 6 3 3 -11.83103 -0.17051 -0.00307
20904	15 6 4 4 0.18851 0.00245 0.00004
20905	15 6 5 5 -0.66896 -0.00788 -0.00014
20906	15 6 6 1 -6.34808 -0.07382 -0.00133
20907	15 6 6 2 -1.19887 -0.01304 -0.00023
20908	15 6 6 3 0.81906 0.00880 0.00016
20909	15 6 6 5 0.80183 0.00779 0.00014
20910	15 6 6 6 24.19874 0.19371 0.00348
20911	15 7 1 1 5.54685 0.08910 0.00160
20912	15 7 2 2 -34.38104 -0.48297 -0.00869
20913	15 7 3 3 162.86110 2.23192 0.04014
20914	15 7 4 4 -0.69397 -0.00857 -0.00015
20915	15 7 5 5 1.08254 0.01213 0.00022
20916	15 7 7 1 1.16186 0.01222 0.00022
20917	15 7 7 2 -10.07170 -0.09903 -0.00178
20918	15 7 7 3 18.45426 0.17923 0.00322
20919	15 7 7 5 -0.61503 -0.00540 -0.00010
20920	15 7 7 6 3.62724 0.02625 0.00047
20921	15 7 7 7 16.01951 0.11026 0.00198
20922	15 8 1 1 -8.25458 -0.13093 -0.00235
20923	15 8 2 2 69.84780 0.96891 0.01743
20924	15 8 3 3 -184.61979 -2.49846 -0.04494
20925	15 8 5 5 0.58908 0.00652 0.00012
20926	15 8 6 6 2.98131 0.02241 0.00040
20927	15 8 7 7 -3.31959 -0.02256 -0.00041
20928	15 8 8 1 0.70931 0.00727 0.00013
20929	15 8 8 2 -27.60774 -0.26471 -0.00476
20930	15 8 8 3 18.28610 0.17318 0.00311
20931	15 8 8 5 -0.99762 -0.00854 -0.00015
20932	15 8 8 6 5.54879 0.03916 0.00070
20933	15 8 8 7 -13.08770 -0.08784 -0.00158
20934	15 8 8 8 -11.44866 -0.07588 -0.00136
20935	15 9 1 1 -8.79519 -0.12843 -0.00231
20936	15 9 2 2 5.36895 0.06857 0.00123
20937	15 9 3 3 8.52695 0.10624 0.00191
20938	15 9 4 4 -180.27819 -2.02323 -0.03639
20939	15 9 5 5 218.62925 2.22717 0.04006
20940	15 9 6 6 0.56880 0.00394 0.00007
20941	15 9 7 7 -0.72716 -0.00455 -0.00008
20942	15 9 8 8 -1.61643 -0.00986 -0.00018
20943	15 9 9 2 0.55632 0.00452 0.00008
20944	15 9 9 3 0.48466 0.00389 0.00007
20945	15 9 9 4 -15.92100 -0.12129 -0.00218
20946	15 9 9 5 4.24771 0.03083 0.00055
20947	15 9 9 6 0.40931 0.00245 0.00004
20948	15 9 9 7 1.26854 0.00722 0.00013
20949	15 9 9 8 -1.18564 -0.00666 -0.00012
20950	15 9 9 9 -17.44009 -0.09019 -0.00162
20951	15 10 1 1 -73.43060 -1.04262 -0.01875
20952	15 10 2 2 -152.09550 -1.88865 -0.03397
20953	15 10 3 3 -281.74384 -3.41311 -0.06139
20954	15 10 4 4 -5.33740 -0.05824 -0.00105
20955	15 10 5 5 5.86746 0.05812 0.00105
20956	15 10 6 6 7.47270 0.05028 0.00090
20957	15 10 7 7 43.48883 0.26458 0.00476
20958	15 10 8 8 79.03277 0.46888 0.00843
20959	15 10 9 9 2.03352 0.01023 0.00018
20960	15 10 10 1 9.46953 0.07780 0.00140
20961	15 10 10 2 7.97147 0.06125 0.00110
20962	15 10 10 3 -7.74552 -0.05878 -0.00106
20963	15 10 10 5 -1.23735 -0.00849 -0.00015
20964	15 10 10 6 13.13179 0.07427 0.00134
20965	15 10 10 7 -31.53682 -0.16961 -0.00305
20966	15 10 10 8 28.18279 0.14967 0.00269
20967	15 10 10 9 -1.87225 -0.00915 -0.00016
20968	15 10 10 10 137.43388 0.65336 0.01175
20969	15 11 1 1 27.09734 0.36378 0.00654
20970	15 11 2 2 -44.27353 -0.51981 -0.00935
20971	15 11 3 3 -53.46876 -0.61243 -0.01102
20972	15 11 4 4 -2.90275 -0.02995 -0.00054
20973	15 11 5 5 2.22789 0.02087 0.00038
20974	15 11 6 6 -6.14604 -0.03910 -0.00070
20975	15 11 7 7 8.69040 0.04999 0.00090
20976	15 11 8 8 19.02750 0.10673 0.00192
20977	15 11 9 9 -0.74642 -0.00355 -0.00006
20978	15 11 10 10 25.29397 0.11369 0.00204
20979	15 11 11 1 -3.85957 -0.02835 -0.00051
20980	15 11 11 2 -4.53288 -0.03113 -0.00056
20981	15 11 11 5 0.49282 0.00302 0.00005
20982	15 11 11 6 -3.11173 -0.01573 -0.00028
20983	15 11 11 7 9.16747 0.04408 0.00079
20984	15 11 11 8 -5.80918 -0.02758 -0.00050
20985	15 11 11 9 -0.82647 -0.00361 -0.00006
20986	15 11 11 10 16.80274 0.07141 0.00128
20987	15 11 11 11 1.45737 0.00586 0.00011
20988	15 12 1 1 280.65602 3.39220 0.06101
20989	15 12 2 2 -63.12477 -0.66726 -0.01200
20990	15 12 3 3 -143.03680 -1.47504 -0.02653
20991	15 12 4 4 -18.56223 -0.17243 -0.00310
20992	15 12 5 5 -0.82719 -0.00697 -0.00013
20993	15 12 6 6 -20.22906 -0.11587 -0.00208
20994	15 12 7 7 17.10493 0.08859 0.00159
20995	15 12 8 8 34.15457 0.17249 0.00310
20996	15 12 9 9 1.85154 0.00793 0.00014
20997	15 12 10 10 29.50110 0.11939 0.00215
20998	15 12 11 11 -5.88767 -0.02130 -0.00038
20999	15 12 12 1 45.88768 0.27319 0.00491
21000	15 12 12 2 1.31081 0.00730 0.00013
21001	15 12 12 3 2.97439 0.01636 0.00029
21002	15 12 12 5 -3.37143 -0.01676 -0.00030
21003	15 12 12 6 64.56616 0.26461 0.00476
21004	15 12 12 7 -19.45955 -0.07584 -0.00136
21005	15 12 12 8 19.59899 0.07542 0.00136
21006	15 12 12 9 12.64078 0.04478 0.00081
21007	15 12 12 10 140.42858 0.48376 0.00870
21008	15 12 12 11 -15.24469 -0.04965 -0.00089
21009	15 12 12 12 -415.27408 -1.21779 -0.02190
21010	15 13 1 1 2.21778 0.01580 0.00028
21011	15 13 2 2 24.10565 0.15021 0.00270
21012	15 13 3 3 51.38319 0.31237 0.00562
21013	15 13 4 4 -469.88929 -2.57317 -0.04628
21014	15 13 5 5 -379.83303 -1.88802 -0.03396
21015	15 13 6 6 2.18072 0.00736 0.00013
21016	15 13 7 7 -8.48136 -0.02589 -0.00047
21017	15 13 8 8 -12.33383 -0.03672 -0.00066
21018	15 13 9 9 188.03986 0.47448 0.00853
21019	15 13 10 10 -20.99452 -0.05009 -0.00090
21020	15 13 11 11 18.11117 0.03863 0.00069
21021	15 13 12 12 -3.17160 -0.00548 -0.00010
21022	15 13 13 5 -14.31065 -0.02473 -0.00044
21023	15 13 13 7 4.12122 0.00558 0.00010
21024	15 13 13 8 -3.04883 -0.00408 -0.00007
21025	15 13 13 9 68.22425 0.08400 0.00151
21026	15 13 13 10 14.33531 0.01716 0.00031
21027	15 13 13 12 25.37825 0.02586 0.00047
21028	15 13 13 13 1171.03957 0.70352 0.01265
21029	15 14 1 1 79.82924 0.39389 0.00708
21030	15 14 2 2 81.34005 0.35100 0.00631
21031	15 14 3 3 179.57030 0.75595 0.01360
21032	15 14 4 4 69.03784 0.26180 0.00471
21033	15 14 5 5 64.73229 0.22282 0.00401
21034	15 14 6 6 2.78407 0.00651 0.00012
21035	15 14 7 7 -25.85091 -0.05465 -0.00098
21036	15 14 8 8 -37.28453 -0.07687 -0.00138
21037	15 14 9 9 -29.19842 -0.05102 -0.00092
21038	15 14 10 10 -74.26246 -0.12268 -0.00221
21039	15 14 11 11 73.51449 0.10857 0.00195
21040	15 14 12 12 -129.45499 -0.15497 -0.00279
21041	15 14 13 13 -191.12427 -0.07951 -0.00143
21042	15 14 14 5 -5.45294 -0.00452 -0.00008
21043	15 14 14 6 3.41251 0.00233 0.00004
21044	15 14 14 7 -17.61695 -0.01144 -0.00021
21045	15 14 14 8 19.21659 0.01232 0.00022
21046	15 14 14 10 64.80345 0.03720 0.00067
21047	15 14 14 11 6.22379 0.00338 0.00006
21048	15 14 14 12 -20.55585 -0.01005 -0.00018
21049	15 14 14 14 -106.05034 -0.02116 -0.00038
21050	15 15 1 1 -160.83725 -0.45147 -0.00812
21051	15 15 2 1 1.64766 0.00433 0.00008
21052	15 15 2 2 -179.34071 -0.44026 -0.00792
21053	15 15 3 2 98.58105 0.23903 0.00430
21054	15 15 3 3 -385.39841 -0.92300 -0.01660
21055	15 15 4 4 -259.77386 -0.56042 -0.01008
21056	15 15 5 1 0.97037 0.00228 0.00004
21057	15 15 5 3 1.67665 0.00363 0.00007
21058	15 15 5 4 -4.99433 -0.01027 -0.00018
21059	15 15 5 5 -237.78639 -0.46564 -0.00838
21060	15 15 6 1 -32.87005 -0.06352 -0.00114
21061	15 15 6 2 -3.57151 -0.00645 -0.00012
21062	15 15 6 3 5.27944 0.00942 0.00017
21063	15 15 6 6 -10.17525 -0.01354 -0.00024
21064	15 15 7 1 -1.55325 -0.00285 -0.00005
21065	15 15 7 2 29.93519 0.05144 0.00093
21066	15 15 7 3 -2.42880 -0.00412 -0.00007
21067	15 15 7 5 2.88148 0.00442 0.00008
21068	15 15 7 6 -3.54940 -0.00449 -0.00008
21069	15 15 7 7 59.04036 0.07101 0.00128
21070	15 15 8 1 -1.42444 -0.00258 -0.00005
21071	15 15 8 2 10.90526 0.01850 0.00033
21072	15 15 8 3 16.36056 0.02742 0.00049
21073	15 15 8 5 -5.35604 -0.00812 -0.00015
21074	15 15 8 6 -2.08121 -0.00260 -0.00005
21075	15 15 8 7 -59.90811 -0.07115 -0.00128
21076	15 15 8 8 84.05304 0.09858 0.00177
21077	15 15 9 2 1.53439 0.00240 0.00004
21078	15 15 9 5 3.45165 0.00482 0.00009
21079	15 15 9 7 2.99702 0.00328 0.00006
21080	15 15 9 8 -2.80786 -0.00303 -0.00005
21081	15 15 9 9 114.42150 0.11374 0.00205
21082	15 15 10 1 -2.00777 -0.00326 -0.00006
21083	15 15 10 2 -8.26495 -0.01255 -0.00023
21084	15 15 10 5 -5.82040 -0.00790 -0.00014
21085	15 15 10 6 8.04383 0.00899 0.00016
21086	15 15 10 7 -40.33389 -0.04288 -0.00077
21087	15 15 10 8 47.04529 0.04939 0.00089
21088	15 15 10 9 4.61065 0.00446 0.00008
21089	15 15 10 10 160.65038 0.15099 0.00272
21090	15 15 11 3 5.37802 0.00763 0.00014
21091	15 15 11 5 3.44070 0.00441 0.00008
21092	15 15 11 6 -4.61112 -0.00487 -0.00009
21093	15 15 11 7 -13.47330 -0.01354 -0.00024
21094	15 15 11 8 11.37677 0.01129 0.00020
21095	15 15 11 10 45.34579 0.04030 0.00072
21096	15 15 11 11 -163.06542 -0.13701 -0.00246
21097	15 15 12 1 19.69560 0.02723 0.00049
21098	15 15 12 2 -5.92816 -0.00767 -0.00014
21099	15 15 12 3 2.53664 0.00324 0.00006
21100	15 15 12 5 4.60313 0.00532 0.00010
21101	15 15 12 6 3.22322 0.00307 0.00006
21102	15 15 12 7 -21.73157 -0.01967 -0.00035
21103	15 15 12 8 24.17630 0.02161 0.00039
21104	15 15 12 9 -4.39252 -0.00361 -0.00007
21105	15 15 12 10 -5.20205 -0.00416 -0.00007
21106	15 15 12 11 105.04760 0.07946 0.00143
21107	15 15 12 12 298.68778 0.20342 0.00366
21108	15 15 13 4 -6.18199 -0.00442 -0.00008
21109	15 15 13 7 7.78589 0.00415 0.00007
21110	15 15 13 8 -7.72568 -0.00407 -0.00007
21111	15 15 13 9 28.20204 0.01368 0.00025
21112	15 15 13 10 -37.79198 -0.01782 -0.00032
21113	15 15 13 11 -8.79772 -0.00392 -0.00007
21114	15 15 13 13 731.05182 0.17302 0.00311
21115	15 15 14 5 7.43320 0.00350 0.00006
21116	15 15 14 6 -11.53474 -0.00448 -0.00008
21117	15 15 14 7 38.99589 0.01441 0.00026
21118	15 15 14 8 -38.29555 -0.01397 -0.00025
21119	15 15 14 10 -140.20673 -0.04579 -0.00082
21120	15 15 14 11 -13.66939 -0.00422 -0.00008
21121	15 15 14 12 26.70586 0.00742 0.00013
21122	15 15 14 13 -65.75882 -0.01078 -0.00019
21123	15 15 14 14 245.79029 0.02790 0.00050
21124	15 15 15 2 -10.67069 -0.00320 -0.00006
21125	15 15 15 5 -12.86196 -0.00345 -0.00006
21126	15 15 15 6 25.18930 0.00557 0.00010
21127	15 15 15 7 -82.46406 -0.01733 -0.00031
21128	15 15 15 8 80.90239 0.01679 0.00030
21129	15 15 15 10 306.61680 0.05697 0.00102
21130	15 15 15 11 26.49049 0.00465 0.00008
21131	15 15 15 12 -37.34862 -0.00591 -0.00011
21132	15 15 15 13 288.95664 0.02694 0.00048
21133	15 15 15 14 -574.81335 -0.03711 -0.00067
21134	15 15 15 15 1440.82471 0.05293 0.00095
21135	16 16 1 1 663.65705 145.49455 2.61692
21136	16 16 2 1 14.68241 3.01019 0.05414
21137	16 16 2 2 0.87343 0.16746 0.00301
21138	16 16 3 1 -2.56288 -0.51899 -0.00933
21139	16 16 3 2 -0.15615 -0.02957 -0.00053
21140	16 16 3 3 0.45628 0.08535 0.00154
21141	16 16 4 1 -0.12286 -0.02361 -0.00042
21142	16 16 5 1 4.55347 0.83379 0.01500
21143	16 16 5 2 0.02768 0.00474 0.00009
21144	16 16 5 3 -0.08746 -0.01479 -0.00027
21145	16 16 5 4 -0.01590 -0.00255 -0.00005
21146	16 16 5 5 1.27450 0.19492 0.00351
21147	16 16 6 1 61.54022 9.28747 0.16705
21148	16 16 6 2 1.06609 0.15046 0.00271
21149	16 16 6 3 -1.97534 -0.27536 -0.00495
21150	16 16 6 4 -0.02343 -0.00310 -0.00006
21151	16 16 6 5 -0.19863 -0.02504 -0.00045
21152	16 16 6 6 -305.23563 -31.71095 -0.57036
21153	16 16 7 1 3.57993 0.51375 0.00924
21154	16 16 7 2 0.10166 0.01364 0.00025
21155	16 16 7 3 -0.07092 -0.00940 -0.00017
21156	16 16 7 5 -0.12579 -0.01508 -0.00027
21157	16 16 7 6 -3.03047 -0.29938 -0.00538
21158	16 16 7 7 -1.41481 -0.13290 -0.00239
21159	16 16 8 1 4.39668 0.62306 0.01121
21160	16 16 8 2 0.14847 0.01968 0.00035
21161	16 16 8 3 -0.01829 -0.00239 -0.00004
21162	16 16 8 5 0.22666 0.02683 0.00048
21163	16 16 8 6 -16.19621 -1.57999 -0.02842
21164	16 16 8 7 -0.53585 -0.04971 -0.00089
21165	16 16 8 8 -2.78041 -0.25469 -0.00458
21166	16 16 9 1 -1.45241 -0.18949 -0.00341
21167	16 16 9 2 -0.02149 -0.00262 -0.00005
21168	16 16 9 3 0.01938 0.00234 0.00004
21169	16 16 9 4 0.02573 0.00294 0.00005
21170	16 16 9 5 -0.22973 -0.02503 -0.00045
21171	16 16 9 6 -3.27006 -0.29368 -0.00528
21172	16 16 9 7 0.29467 0.02516 0.00045
21173	16 16 9 8 -0.46620 -0.03932 -0.00071
21174	16 16 9 9 -0.52700 -0.04091 -0.00074
21175	16 16 10 1 -35.56975 -4.51221 -0.08116
21176	16 16 10 2 -0.81069 -0.09617 -0.00173
21177	16 16 10 3 0.55367 0.06488 0.00117
21178	16 16 10 5 0.89560 0.09489 0.00171
21179	16 16 10 6 32.19602 2.81155 0.05057
21180	16 16 10 7 3.12646 0.25962 0.00467
21181	16 16 10 8 -0.39595 -0.03247 -0.00058
21182	16 16 10 9 -4.12312 -0.31126 -0.00560
21183	16 16 10 10 -50.60529 -3.71458 -0.06681
21184	16 16 11 1 -0.93158 -0.11174 -0.00201
21185	16 16 11 2 -0.41048 -0.04604 -0.00083
21186	16 16 11 3 0.10122 0.01121 0.00020
21187	16 16 11 5 -0.30740 -0.03080 -0.00055
21188	16 16 11 6 2.17407 0.17951 0.00323
21189	16 16 11 7 -0.67392 -0.05291 -0.00095
21190	16 16 11 8 0.82793 0.06419 0.00115
21191	16 16 11 9 1.61249 0.11509 0.00207
21192	16 16 11 10 16.23139 1.12650 0.02026
21193	16 16 11 11 -8.47994 -0.55646 -0.01001
21194	16 16 12 1 70.42310 7.60472 0.13678
21195	16 16 12 2 1.54422 0.15595 0.00280
21196	16 16 12 3 -0.79571 -0.07937 -0.00143
21197	16 16 12 4 -0.05227 -0.00495 -0.00009
21198	16 16 12 5 -2.97630 -0.26844 -0.00483
21199	16 16 12 6 17.82546 1.32509 0.02383
21200	16 16 12 7 -10.88710 -0.76957 -0.01384
21201	16 16 12 8 10.02315 0.69964 0.01258
21202	16 16 12 9 16.22048 1.04236 0.01875
21203	16 16 12 10 157.41534 9.83605 0.17691
21204	16 16 12 11 -55.15130 -3.25831 -0.05861
21205	16 16 12 12 -559.06187 -29.73674 -0.53486
21206	16 16 13 1 -3.62127 -0.23053 -0.00415
21207	16 16 13 2 -0.08642 -0.00514 -0.00009
21208	16 16 13 4 -0.09941 -0.00555 -0.00010
21209	16 16 13 5 0.28237 0.01501 0.00027
21210	16 16 13 6 7.74553 0.33943 0.00611
21211	16 16 13 8 0.48553 0.01998 0.00036
21212	16 16 13 9 0.44484 0.01685 0.00030
21213	16 16 13 10 -0.21537 -0.00793 -0.00014
21214	16 16 13 11 -0.12922 -0.00450 -0.00008
21215	16 16 13 12 -1.78476 -0.05596 -0.00101
21216	16 16 13 13 -0.45689 -0.00845 -0.00015
21217	16 16 14 1 2.55499 0.11263 0.00203
21218	16 16 14 3 -0.18658 -0.00760 -0.00014
21219	16 16 14 5 -2.02883 -0.07470 -0.00134
21220	16 16 14 6 30.84098 0.93591 0.01683
21221	16 16 14 7 -2.79505 -0.08065 -0.00145
21222	16 16 14 8 4.16947 0.11881 0.00214
21223	16 16 14 9 4.92947 0.12932 0.00233
21224	16 16 14 10 41.33317 1.05433 0.01896
21225	16 16 14 11 -15.11585 -0.36456 -0.00656
21226	16 16 14 12 -153.40944 -3.33111 -0.05991
21227	16 16 14 13 -1.16712 -0.01494 -0.00027
21228	16 16 14 14 -42.23283 -0.37436 -0.00673
21229	16 16 15 1 -2.89040 -0.07249 -0.00130
21230	16 16 15 3 0.42626 0.00987 0.00018
21231	16 16 15 5 1.76204 0.03691 0.00066
21232	16 16 15 6 -71.16109 -1.22853 -0.02210
21233	16 16 15 7 5.53918 0.09093 0.00164
21234	16 16 15 8 -8.99214 -0.14577 -0.00262
21235	16 16 15 9 -9.41560 -0.14052 -0.00253
21236	16 16 15 10 -80.89076 -1.17384 -0.02111
21237	16 16 15 11 29.93588 0.41074 0.00739
21238	16 16 15 12 304.17602 3.75748 0.06758
21239	16 16 15 13 1.96644 0.01432 0.00026
21240	16 16 15 14 85.27754 0.43004 0.00773
21241	16 16 15 15 -171.37347 -0.49165 -0.00884
21242	16 16 16 16 684.05763 153.27080 2.75679
21243	17 16 1 1 -16.90337 -3.44613 -0.06198
21244	17 16 2 2 10.19989 1.81862 0.03271
21245	17 16 3 3 1.35187 0.23515 0.00423
21246	17 16 5 5 -0.07561 -0.01075 -0.00019
21247	17 16 6 6 6.89973 0.66659 0.01199
21248	17 16 7 7 -4.79021 -0.41846 -0.00753
21249	17 16 8 8 -4.64112 -0.39535 -0.00711
21250	17 16 9 9 -0.03539 -0.00255 -0.00005
21251	17 16 10 10 -1.59185 -0.10866 -0.00195
21252	17 16 11 11 0.69941 0.04268 0.00077
21253	17 16 12 12 13.98107 0.69156 0.01244
21254	17 16 14 14 -0.29081 -0.00240 -0.00004
21255	17 16 15 15 -1.76423 -0.00471 -0.00008
21256	17 16 16 16 -17.58675 -3.66443 -0.06591
21257	17 17 1 1 0.82632 0.15666 0.00282
21258	17 17 2 1 -8.77215 -1.55530 -0.02797
21259	17 17 2 2 487.52040 80.83386 1.45391
21260	17 17 3 1 -3.38694 -0.59312 -0.01067
21261	17 17 3 2 184.54297 30.22235 0.54359
21262	17 17 3 3 67.82844 10.97167 0.19734
21263	17 17 4 1 -0.02033 -0.00338 -0.00006
21264	17 17 4 2 0.66251 0.10298 0.00185
21265	17 17 4 3 0.25677 0.03942 0.00071
21266	17 17 4 4 0.01896 0.00276 0.00005
21267	17 17 5 1 0.10840 0.01717 0.00031
21268	17 17 5 2 -4.70307 -0.69646 -0.01253
21269	17 17 5 3 -1.97343 -0.28865 -0.00519
21270	17 17 5 5 1.28726 0.17025 0.00306
21271	17 17 6 1 0.10824 0.01413 0.00025
21272	17 17 6 2 0.40667 0.04963 0.00089
21273	17 17 6 3 -1.09402 -0.13189 -0.00237
21274	17 17 6 5 -0.16554 -0.01804 -0.00032
21275	17 17 6 6 -3.91375 -0.35162 -0.00632
21276	17 17 7 1 0.25837 0.03206 0.00058
21277	17 17 7 2 -15.47855 -1.79641 -0.03231
21278	17 17 7 3 -17.11624 -1.96207 -0.03529
21279	17 17 7 4 0.08796 0.00957 0.00017
21280	17 17 7 5 -0.31536 -0.03269 -0.00059
21281	17 17 7 6 -1.26159 -0.10778 -0.00194
21282	17 17 7 7 -190.64416 -15.48728 -0.27856
21283	17 17 8 1 1.63286 0.20011 0.00360
21284	17 17 8 2 -32.55978 -3.73156 -0.06712
21285	17 17 8 3 -3.43710 -0.38907 -0.00700
21286	17 17 8 4 -0.04140 -0.00445 -0.00008
21287	17 17 8 5 1.53710 0.15734 0.00283
21288	17 17 8 6 17.97567 1.51648 0.02728
21289	17 17 8 7 -60.99398 -4.89296 -0.08801
21290	17 17 8 8 -201.38748 -15.95327 -0.28694
21291	17 17 9 1 0.05944 0.00671 0.00012
21292	17 17 9 2 -0.28221 -0.02978 -0.00054
21293	17 17 9 3 0.40619 0.04233 0.00076
21294	17 17 9 5 -0.15904 -0.01499 -0.00027
21295	17 17 9 6 0.41760 0.03243 0.00058
21296	17 17 9 7 4.41116 0.32578 0.00586
21297	17 17 9 8 -2.21835 -0.16178 -0.00291
21298	17 17 9 9 -0.25938 -0.01741 -0.00031
21299	17 17 10 1 -0.74708 -0.08196 -0.00147
21300	17 17 10 2 -0.68798 -0.07058 -0.00127
21301	17 17 10 3 -12.93494 -1.31071 -0.02357
21302	17 17 10 4 0.06416 0.00617 0.00011
21303	17 17 10 5 -0.97313 -0.08917 -0.00160
21304	17 17 10 6 -12.17642 -0.91954 -0.01654
21305	17 17 10 7 -98.25269 -7.05557 -0.12690
21306	17 17 10 8 80.56225 5.71284 0.10275
21307	17 17 10 9 4.64958 0.30354 0.00546
21308	17 17 10 10 -120.37502 -7.64116 -0.13744
21309	17 17 11 1 -0.82062 -0.08512 -0.00153
21310	17 17 11 2 7.08799 0.68754 0.01237
21311	17 17 11 3 -0.87131 -0.08348 -0.00150
21312	17 17 11 5 -0.21507 -0.01863 -0.00034
21313	17 17 11 6 -4.39150 -0.31357 -0.00564
21314	17 17 11 7 -20.44748 -1.38832 -0.02497
21315	17 17 11 8 35.63786 2.38943 0.04298
21316	17 17 11 9 1.33751 0.08256 0.00148
21317	17 17 11 10 -35.45190 -2.12778 -0.03827
21318	17 17 11 11 -13.87578 -0.78742 -0.01416
21319	17 17 12 1 0.26181 0.02445 0.00044
21320	17 17 12 2 -4.08657 -0.35689 -0.00642
21321	17 17 12 3 -6.35188 -0.54790 -0.00985
21322	17 17 12 5 -0.55069 -0.04295 -0.00077
21323	17 17 12 6 -4.44823 -0.28596 -0.00514
21324	17 17 12 7 -34.62146 -2.11638 -0.03807
21325	17 17 12 8 31.95218 1.92877 0.03469
21326	17 17 12 9 1.73762 0.09656 0.00174
21327	17 17 12 10 -44.71254 -2.41609 -0.04346
21328	17 17 12 11 -12.67029 -0.64734 -0.01164
21329	17 17 12 12 -17.66867 -0.81273 -0.01462
21330	17 17 13 2 0.10607 0.00546 0.00010
21331	17 17 13 3 1.93085 0.09818 0.00177
21332	17 17 13 4 -0.15205 -0.00734 -0.00013
21333	17 17 13 5 0.55815 0.02566 0.00046
21334	17 17 13 6 2.08394 0.07897 0.00142
21335	17 17 13 7 10.56830 0.38084 0.00685
21336	17 17 13 8 -16.64757 -0.59241 -0.01066
21337	17 17 13 9 0.14131 0.00463 0.00008
21338	17 17 13 10 17.63245 0.56167 0.01010
21339	17 17 13 11 5.74055 0.17290 0.00311
21340	17 17 13 12 6.74667 0.18295 0.00329
21341	17 17 13 13 -2.69017 -0.04300 -0.00077
21342	17 17 14 1 0.20061 0.00765 0.00014
21343	17 17 14 2 -2.92391 -0.10424 -0.00187
21344	17 17 14 3 5.33750 0.18795 0.00338
21345	17 17 14 5 -0.44416 -0.01414 -0.00025
21346	17 17 14 6 7.23988 0.19000 0.00342
21347	17 17 14 7 33.70729 0.84115 0.01513
21348	17 17 14 8 -58.14709 -1.43289 -0.02577
21349	17 17 14 9 -2.02682 -0.04598 -0.00083
21350	17 17 14 10 59.42219 1.31080 0.02358
21351	17 17 14 11 19.51474 0.40702 0.00732
21352	17 17 14 12 23.22947 0.43620 0.00785
21353	17 17 14 13 -9.33730 -0.10336 -0.00186
21354	17 17 14 14 -29.10237 -0.22309 -0.00401
21355	17 17 15 1 -0.53771 -0.01166 -0.00021
21356	17 17 15 2 7.33394 0.14875 0.00268
21357	17 17 15 3 -11.75007 -0.23539 -0.00423
21358	17 17 15 5 -1.60597 -0.02909 -0.00052
21359	17 17 15 6 -16.50715 -0.24645 -0.00443
21360	17 17 15 7 -75.36907 -1.06999 -0.01925
21361	17 17 15 8 132.96466 1.86404 0.03353
21362	17 17 15 9 5.05168 0.06520 0.00117
21363	17 17 15 10 -134.74911 -1.69101 -0.03042
21364	17 17 15 11 -44.73583 -0.53081 -0.00955
21365	17 17 15 12 -52.32830 -0.55901 -0.01005
21366	17 17 15 13 20.44918 0.12878 0.00232
21367	17 17 15 14 68.22363 0.29752 0.00535
21368	17 17 15 15 -152.64334 -0.37870 -0.00681
21369	17 17 16 16 0.87477 0.16950 0.00305
21370	17 17 17 16 11.93720 2.15097 0.03869
21371	17 17 17 17 581.28137 97.40297 1.75193
21372	18 16 1 1 1.13381 0.16186 0.00291
21373	18 16 2 2 0.41580 0.05191 0.00093
21374	18 16 3 3 -0.49785 -0.06064 -0.00109
21375	18 16 5 5 0.06119 0.00609 0.00011
21376	18 16 6 6 3.88752 0.26299 0.00473
21377	18 16 8 8 -0.50418 -0.03007 -0.00054
21378	18 16 10 10 -1.78215 -0.08518 -0.00153
21379	18 16 12 12 -7.56629 -0.26207 -0.00471
21380	18 16 14 14 0.88463 0.00511 0.00009
21381	18 16 15 15 3.53381 0.00660 0.00012
21382	18 16 16 16 -3.66729 -0.53507 -0.00962
21383	18 17 1 1 0.12255 0.01627 0.00029
21384	18 17 2 2 29.06947 3.37506 0.06071
21385	18 17 3 3 -19.14678 -2.16871 -0.03901
21386	18 17 4 4 -0.06379 -0.00651 -0.00012
21387	18 17 5 5 0.30270 0.02803 0.00050
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21389	18 17 7 7 -3.05249 -0.17364 -0.00312
21390	18 17 8 8 -22.08297 -1.22495 -0.02203
21391	18 17 9 9 0.09895 0.00465 0.00008
21392	18 17 10 10 10.43537 0.46385 0.00834
21393	18 17 11 11 -1.65926 -0.06593 -0.00119
21394	18 17 12 12 2.86856 0.09240 0.00166
21395	18 17 16 16 0.28229 0.03830 0.00069
21396	18 17 17 16 0.33975 0.04287 0.00077
21397	18 17 17 17 23.12873 2.71382 0.04881
21398	18 18 1 1 -5.75934 -0.53539 -0.00963
21399	18 18 2 1 3.18694 0.27706 0.00498
21400	18 18 2 2 -135.13236 -10.98622 -0.19760
21401	18 18 3 1 -2.12534 -0.18250 -0.00328
21402	18 18 3 2 54.09187 4.34361 0.07813
21403	18 18 3 3 -172.25918 -13.66255 -0.24574
21404	18 18 4 2 -0.05886 -0.00449 -0.00008
21405	18 18 4 3 -0.15714 -0.01183 -0.00021
21406	18 18 5 1 -0.04931 -0.00383 -0.00007
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21408	18 18 5 3 3.00685 0.21565 0.00388
21409	18 18 5 4 0.05136 0.00350 0.00006
21410	18 18 5 5 0.23657 0.01534 0.00028
21411	18 18 6 1 -0.37465 -0.02398 -0.00043
21412	18 18 6 2 -1.49609 -0.08953 -0.00161
21413	18 18 6 3 0.13563 0.00802 0.00014
21414	18 18 6 6 -0.49948 -0.02200 -0.00040
21415	18 18 7 2 -6.18155 -0.35177 -0.00633
21416	18 18 7 3 -22.64225 -1.27267 -0.02289
21417	18 18 7 5 -0.11739 -0.00597 -0.00011
21418	18 18 7 6 0.09839 0.00412 0.00007
21419	18 18 7 7 5.50200 0.21916 0.00394
21420	18 18 8 1 0.65831 0.03956 0.00071
21421	18 18 8 2 7.24605 0.40719 0.00732
21422	18 18 8 3 3.89288 0.21607 0.00389
21423	18 18 8 5 0.62180 0.03121 0.00056
21424	18 18 8 6 0.19117 0.00791 0.00014
21425	18 18 8 7 -7.78618 -0.30626 -0.00551
21426	18 18 8 8 2.40320 0.09335 0.00168
21427	18 18 9 2 0.67074 0.03470 0.00062
21428	18 18 9 3 0.10810 0.00552 0.00010
21429	18 18 9 4 0.13938 0.00676 0.00012
21430	18 18 9 5 -1.20244 -0.05556 -0.00100
21431	18 18 9 6 0.19584 0.00746 0.00013
21432	18 18 9 7 0.44823 0.01623 0.00029
21433	18 18 9 8 -0.40805 -0.01459 -0.00026
21434	18 18 9 9 0.95469 0.03143 0.00057
21435	18 18 10 1 0.13358 0.00719 0.00013
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21437	18 18 10 3 -3.62360 -0.18004 -0.00324
21438	18 18 10 5 -0.34592 -0.01554 -0.00028
21439	18 18 10 6 0.44985 0.01666 0.00030
21440	18 18 10 7 3.62818 0.12775 0.00230
21441	18 18 10 8 -1.14832 -0.03993 -0.00072
21442	18 18 10 9 0.34823 0.01115 0.00020
21443	18 18 10 10 16.09204 0.50087 0.00901
21444	18 18 11 1 -0.24766 -0.01260 -0.00023
21445	18 18 11 2 -3.61795 -0.17208 -0.00310
21446	18 18 11 3 -7.12611 -0.33477 -0.00602
21447	18 18 11 5 0.41215 0.01751 0.00031
21448	18 18 11 6 -1.00704 -0.03526 -0.00063
21449	18 18 11 7 2.90521 0.09672 0.00174
21450	18 18 11 8 -2.59898 -0.08544 -0.00154
21451	18 18 11 9 -0.31134 -0.00942 -0.00017
21452	18 18 11 10 3.97195 0.11689 0.00210
21453	18 18 11 11 -0.62740 -0.01746 -0.00031
21454	18 18 12 1 2.10381 0.09633 0.00173
21455	18 18 12 2 -4.50735 -0.19301 -0.00347
21456	18 18 12 3 5.55614 0.23500 0.00423
21457	18 18 12 5 -0.40040 -0.01531 -0.00028
21458	18 18 12 6 -0.61416 -0.01936 -0.00035
21459	18 18 12 7 0.61829 0.01853 0.00033
21460	18 18 12 8 1.22238 0.03618 0.00065
21461	18 18 12 9 0.16815 0.00458 0.00008
21462	18 18 12 10 5.67945 0.15048 0.00271
21463	18 18 12 11 3.66067 0.09171 0.00165
21464	18 18 12 12 6.11185 0.13785 0.00248
21465	18 18 13 1 -0.17134 -0.00462 -0.00008
21466	18 18 13 2 1.91292 0.04829 0.00087
21467	18 18 13 3 -1.17134 -0.02921 -0.00053
21468	18 18 13 4 -0.15216 -0.00360 -0.00006
21469	18 18 13 5 1.78091 0.04015 0.00072
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21471	18 18 13 7 -1.65026 -0.02916 -0.00052
21472	18 18 13 8 0.44803 0.00782 0.00014
21473	18 18 13 9 -1.28422 -0.02063 -0.00037
21474	18 18 13 10 -4.12534 -0.06443 -0.00116
21475	18 18 13 11 -1.12877 -0.01667 -0.00030
21476	18 18 13 12 -1.63911 -0.02179 -0.00039
21477	18 18 13 13 3.88628 0.03046 0.00055
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21479	18 18 14 3 -5.70418 -0.09849 -0.00177
21480	18 18 14 5 -0.53845 -0.00841 -0.00015
21481	18 18 14 6 -1.11490 -0.01435 -0.00026
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21483	18 18 14 8 -1.61009 -0.01945 -0.00035
21484	18 18 14 9 0.99088 0.01102 0.00020
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21486	18 18 14 11 -4.61917 -0.04724 -0.00085
21487	18 18 14 12 -1.51119 -0.01391 -0.00025
21488	18 18 14 14 5.35068 0.02011 0.00036
21489	18 18 15 2 -19.79971 -0.19690 -0.00354
21490	18 18 15 3 9.89791 0.09722 0.00175
21491	18 18 15 5 -0.41067 -0.00365 -0.00007
21492	18 18 15 6 2.42386 0.01774 0.00032
21493	18 18 15 7 7.39804 0.05150 0.00093
21494	18 18 15 8 1.61281 0.01109 0.00020
21495	18 18 15 9 0.87128 0.00551 0.00010
21496	18 18 15 10 23.47444 0.14445 0.00260
21497	18 18 15 11 9.86879 0.05742 0.00103
21498	18 18 15 12 4.54822 0.02382 0.00043
21499	18 18 15 13 -5.05320 -0.01560 -0.00028
21500	18 18 15 14 -10.16935 -0.02175 -0.00039
21501	18 18 15 15 25.07139 0.03050 0.00055
21502	18 18 16 16 -5.73274 -0.54466 -0.00980
21503	18 18 17 16 -2.44624 -0.21613 -0.00389
21504	18 18 17 17 -105.54703 -8.67202 -0.15598
21505	18 18 18 16 -0.53101 -0.03285 -0.00059
21506	18 18 18 17 -12.50052 -0.71919 -0.01294
21507	18 18 18 18 -2.96963 -0.11964 -0.00215
21508	19 16 1 1 -13.34200 -1.79047 -0.03220
21509	19 16 2 2 -0.11527 -0.01353 -0.00024
21510	19 16 3 3 -0.42973 -0.04920 -0.00088
21511	19 16 5 5 -0.03736 -0.00350 -0.00006
21512	19 16 6 6 -20.92857 -1.33093 -0.02394
21513	19 16 7 7 -0.42765 -0.02459 -0.00044
21514	19 16 8 8 -0.84046 -0.04713 -0.00085
21515	19 16 10 10 6.64176 0.29843 0.00537
21516	19 16 11 11 5.25834 0.21122 0.00380
21517	19 16 12 12 41.35896 1.34662 0.02422
21518	19 16 13 13 -0.26891 -0.00304 -0.00005
21519	19 16 14 14 -4.85003 -0.02632 -0.00047
21520	19 16 15 15 -21.18801 -0.03721 -0.00067
21521	19 16 16 16 14.86199 2.03839 0.03666
21522	19 17 1 1 -0.76665 -0.09568 -0.00172
21523	19 17 2 2 4.53609 0.49507 0.00890
21524	19 17 3 3 -7.33049 -0.78052 -0.01404
21525	19 17 5 5 0.23539 0.02049 0.00037
21526	19 17 6 6 1.60664 0.09501 0.00171
21527	19 17 7 7 -2.48329 -0.13279 -0.00239
21528	19 17 8 8 5.80353 0.30262 0.00544
21529	19 17 9 9 -0.08323 -0.00368 -0.00007
21530	19 17 10 10 -5.04180 -0.21067 -0.00379
21531	19 17 11 11 -0.74673 -0.02789 -0.00050
21532	19 17 12 12 -3.43090 -0.10388 -0.00187
21533	19 17 14 14 2.86743 0.01447 0.00026
21534	19 17 15 15 14.39939 0.02352 0.00042
21535	19 17 16 16 -1.71515 -0.21876 -0.00393
21536	19 17 17 16 -0.20801 -0.02467 -0.00044
21537	19 17 17 17 -14.24846 -1.57160 -0.02827
21538	19 18 1 1 28.71552 2.50935 0.04513
21539	19 18 2 2 -2.14929 -0.16426 -0.00295
21540	19 18 3 3 -95.75637 -7.13938 -0.12841
21541	19 18 5 5 -0.33536 -0.02044 -0.00037
21542	19 18 6 6 -4.94569 -0.20481 -0.00368
21543	19 18 7 7 2.26744 0.08490 0.00153
21544	19 18 8 8 -6.99839 -0.25553 -0.00460
21545	19 18 9 9 -0.21513 -0.00666 -0.00012
21546	19 18 10 10 -0.57345 -0.01678 -0.00030
21547	19 18 11 11 -0.63195 -0.01653 -0.00030
21548	19 18 12 12 -11.25007 -0.23852 -0.00429
21549	19 18 13 13 -0.34712 -0.00256 -0.00005
21550	19 18 14 14 2.46769 0.00872 0.00016
21551	19 18 15 15 10.30165 0.01178 0.00021
21552	19 18 16 16 28.82354 2.57428 0.04630
21553	19 18 17 17 22.52913 1.74005 0.03130
21554	19 18 18 16 -0.08911 -0.00518 -0.00009
21555	19 18 18 17 -1.03617 -0.05604 -0.00101
21556	19 18 18 18 3.94648 0.14946 0.00269
21557	19 19 1 1 -165.76613 -13.61709 -0.24492
21558	19 19 2 1 -2.04858 -0.15737 -0.00283
21559	19 19 2 2 -69.33824 -4.98137 -0.08960
21560	19 19 3 1 -0.36865 -0.02797 -0.00050
21561	19 19 3 2 5.52471 0.39203 0.00705
21562	19 19 3 3 -70.72647 -4.95700 -0.08916
21563	19 19 4 2 -0.04764 -0.00321 -0.00006
21564	19 19 4 3 -0.07527 -0.00501 -0.00009
21565	19 19 5 1 -0.84912 -0.05826 -0.00105
21566	19 19 5 3 1.24495 0.07890 0.00142
21567	19 19 5 4 0.06242 0.00375 0.00007
21568	19 19 5 5 -0.31596 -0.01811 -0.00033
21569	19 19 6 1 14.20892 0.80350 0.01445
21570	19 19 6 2 0.35623 0.01884 0.00034
21571	19 19 6 3 -0.29447 -0.01538 -0.00028
21572	19 19 6 5 0.23392 0.01105 0.00020
21573	19 19 6 6 38.28281 1.49026 0.02680
21574	19 19 7 1 -1.41729 -0.07621 -0.00137
21575	19 19 7 2 -4.06864 -0.20460 -0.00368
21576	19 19 7 3 -5.86438 -0.29128 -0.00524
21577	19 19 7 5 0.19047 0.00855 0.00015
21578	19 19 7 6 -0.24247 -0.00898 -0.00016
21579	19 19 7 7 1.26777 0.04462 0.00080
21580	19 19 8 1 2.88730 0.15331 0.00276
21581	19 19 8 2 -7.36041 -0.36550 -0.00657
21582	19 19 8 3 -0.52640 -0.02582 -0.00046
21583	19 19 8 5 0.23450 0.01040 0.00019
21584	19 19 8 6 3.24553 0.11863 0.00213
21585	19 19 8 7 4.12028 0.14321 0.00258
21586	19 19 8 8 19.55593 0.67123 0.01207
21587	19 19 9 1 0.63382 0.03098 0.00056
21588	19 19 9 3 0.06212 0.00280 0.00005
21589	19 19 9 5 0.06963 0.00284 0.00005
21590	19 19 9 6 1.85470 0.06241 0.00112
21591	19 19 9 7 0.08698 0.00278 0.00005
21592	19 19 9 8 0.13934 0.00440 0.00008
21593	19 19 10 1 8.76493 0.41662 0.00749
21594	19 19 10 2 3.98719 0.17724 0.00319
21595	19 19 10 3 -2.74910 -0.12070 -0.00217
21596	19 19 10 6 4.04195 0.13226 0.00238
21597	19 19 10 7 -1.50916 -0.04696 -0.00084
21598	19 19 10 8 -0.84066 -0.02583 -0.00046
21599	19 19 10 9 0.29880 0.00845 0.00015
21600	19 19 10 10 11.22033 0.30861 0.00555
21601	19 19 11 1 -8.31776 -0.37382 -0.00672
21602	19 19 11 2 -3.98128 -0.16733 -0.00301
21603	19 19 11 3 -4.89052 -0.20302 -0.00365
21604	19 19 11 5 0.40224 0.01510 0.00027
21605	19 19 11 6 -6.22795 -0.19268 -0.00347
21606	19 19 11 7 -2.24863 -0.06615 -0.00119
21607	19 19 11 8 0.67509 0.01961 0.00035
21608	19 19 11 9 -0.33911 -0.00907 -0.00016
21609	19 19 11 10 -3.32317 -0.08642 -0.00155
21610	19 19 11 11 0.57581 0.01416 0.00025
21611	19 19 12 1 -20.78200 -0.84089 -0.01512
21612	19 19 12 2 2.43883 0.09228 0.00166
21613	19 19 12 3 1.11985 0.04185 0.00075
21614	19 19 12 5 -0.94854 -0.03206 -0.00058
21615	19 19 12 6 -40.49662 -1.12800 -0.02029
21616	19 19 12 7 -0.72001 -0.01907 -0.00034
21617	19 19 12 8 -4.96816 -0.12994 -0.00234
21618	19 19 12 9 -2.83467 -0.06826 -0.00123
21619	19 19 12 10 -9.28639 -0.21742 -0.00391
21620	19 19 12 11 11.95001 0.26454 0.00476
21621	19 19 12 12 81.36636 1.62167 0.02917
21622	19 19 13 1 0.66559 0.01588 0.00029
21623	19 19 13 2 -0.77421 -0.01727 -0.00031
21624	19 19 13 3 0.28687 0.00632 0.00011
21625	19 19 13 4 -0.20414 -0.00427 -0.00008
21626	19 19 13 6 -2.67881 -0.04399 -0.00079
21627	19 19 13 7 0.88267 0.01378 0.00025
21628	19 19 13 8 0.48308 0.00745 0.00013
21629	19 19 13 9 0.37118 0.00527 0.00009
21630	19 19 13 10 -3.03852 -0.04194 -0.00075
21631	19 19 13 11 -1.06337 -0.01388 -0.00025
21632	19 19 13 12 1.30532 0.01534 0.00028
21633	19 19 14 1 -2.94227 -0.04860 -0.00087
21634	19 19 14 2 -1.66392 -0.02570 -0.00046
21635	19 19 14 3 0.61333 0.00936 0.00017
21636	19 19 14 5 0.37880 0.00523 0.00009
21637	19 19 14 6 -20.53430 -0.23349 -0.00420
21638	19 19 14 7 3.72554 0.04028 0.00072
21639	19 19 14 9 -0.85455 -0.00840 -0.00015
21640	19 19 14 10 -15.01899 -0.14355 -0.00258
21641	19 19 14 11 -1.79172 -0.01619 -0.00029
21642	19 19 14 12 27.84520 0.22655 0.00407
21643	19 19 14 13 -0.56757 -0.00272 -0.00005
21644	19 19 14 14 2.64385 0.00878 0.00016
21645	19 19 15 1 5.50449 0.05173 0.00093
21646	19 19 15 2 4.41615 0.03881 0.00070
21647	19 19 15 3 -2.35112 -0.02041 -0.00037
21648	19 19 15 5 -0.95869 -0.00752 -0.00014
21649	19 19 15 6 42.72216 0.27636 0.00497
21650	19 19 15 7 -8.42661 -0.05183 -0.00093
21651	19 19 15 8 -1.72825 -0.01050 -0.00019
21652	19 19 15 9 1.63856 0.00916 0.00016
21653	19 19 15 10 32.11648 0.17463 0.00314
21654	19 19 15 11 4.01902 0.02066 0.00037
21655	19 19 15 12 -55.38637 -0.25637 -0.00461
21656	19 19 15 13 1.35011 0.00368 0.00007
21657	19 19 15 14 -6.37603 -0.01205 -0.00022
21658	19 19 15 15 10.32534 0.01110 0.00020
21659	19 19 16 16 -165.68096 -13.90992 -0.25019
21660	19 19 17 16 2.21723 0.17311 0.00311
21661	19 19 17 17 -67.34301 -4.88938 -0.08794
21662	19 19 18 16 -3.08350 -0.16858 -0.00303
21663	19 19 18 17 -1.40537 -0.07145 -0.00129
21664	19 19 18 18 8.51310 0.30307 0.00545
21665	19 19 19 16 17.70375 0.90983 0.01636
21666	19 19 19 17 -7.13976 -0.34122 -0.00614
21667	19 19 19 18 -6.14734 -0.20572 -0.00370
21668	19 19 19 19 48.72855 1.53293 0.02757
21669	20 16 1 1 -14.74720 -1.69369 -0.03046
21670	20 16 2 2 -0.03576 -0.00359 -0.00006
21671	20 16 3 3 0.12564 0.01231 0.00022
21672	20 16 4 4 0.03172 0.00280 0.00005
21673	20 16 5 5 0.49344 0.03953 0.00071
21674	20 16 6 6 -31.05031 -1.68990 -0.03040
21675	20 16 7 7 -1.40494 -0.06914 -0.00124
21676	20 16 8 8 -2.80955 -0.13482 -0.00242
21677	20 16 9 9 0.20512 0.00834 0.00015
21678	20 16 10 10 7.34136 0.28230 0.00508
21679	20 16 11 11 0.57243 0.01968 0.00035
21680	20 16 12 12 42.62512 1.18774 0.02136
21681	20 16 14 14 -3.54387 -0.01646 -0.00030
21682	20 16 15 15 -14.54933 -0.02187 -0.00039
21683	20 16 16 16 14.12321 1.65776 0.02982
21684	20 17 1 1 -1.20868 -0.12909 -0.00232
21685	20 17 2 2 -7.95937 -0.74344 -0.01337
21686	20 17 3 3 3.40346 0.31013 0.00558
21687	20 17 6 6 -0.83902 -0.04246 -0.00076
21688	20 17 7 7 0.34502 0.01579 0.00028
21689	20 17 8 8 -17.06657 -0.76160 -0.01370
21690	20 17 9 9 0.12518 0.00473 0.00009
21691	20 17 10 10 10.07786 0.36038 0.00648
21692	20 17 11 11 -1.16592 -0.03727 -0.00067
21693	20 17 12 12 0.92957 0.02409 0.00043
21694	20 17 14 14 -2.40992 -0.01041 -0.00019
21695	20 17 15 15 -12.13989 -0.01697 -0.00031
21696	20 17 16 16 -1.59738 -0.17436 -0.00314
21697	20 17 17 16 0.74784 0.07591 0.00137
21698	20 17 17 17 15.26592 1.44104 0.02592
21699	20 18 1 1 31.63149 2.36560 0.04255
21700	20 18 2 2 -38.32133 -2.50640 -0.04508
21701	20 18 3 3 88.34472 5.63704 0.10139
21702	20 18 5 5 0.64506 0.03365 0.00061
21703	20 18 6 6 -7.41780 -0.26289 -0.00473
21704	20 18 7 7 0.30174 0.00967 0.00017
21705	20 18 8 8 12.69498 0.39670 0.00714
21706	20 18 9 9 0.48659 0.01289 0.00023
21707	20 18 10 10 7.91374 0.19816 0.00356
21708	20 18 11 11 3.74476 0.08383 0.00151
21709	20 18 12 12 -19.66431 -0.35681 -0.00642
21710	20 18 13 13 1.63452 0.01031 0.00019
21711	20 18 14 14 -2.02867 -0.00613 -0.00011
21712	20 18 15 15 -5.98038 -0.00585 -0.00011
21713	20 18 16 16 31.59504 2.41493 0.04344
21714	20 18 17 17 -66.37689 -4.38745 -0.07891
21715	20 18 18 16 -0.62067 -0.03089 -0.00056
21716	20 18 18 17 -1.71402 -0.07933 -0.00143
21717	20 18 18 18 -5.02939 -0.16300 -0.00293
21718	20 19 1 1 -185.14306 -13.01588 -0.23411
21719	20 19 2 2 96.77636 5.95009 0.10702
21720	20 19 3 3 71.20532 4.27098 0.07682
21721	20 19 4 4 0.03861 0.00209 0.00004
21722	20 19 5 5 -1.15506 -0.05665 -0.00102
21723	20 19 6 6 45.32620 1.51003 0.02716
21724	20 19 7 7 -4.53471 -0.13660 -0.00246
21725	20 19 8 8 -39.04285 -1.14687 -0.02063
21726	20 19 10 10 -13.68048 -0.32202 -0.00579
21727	20 19 11 11 -1.05197 -0.02214 -0.00040
21728	20 19 12 12 108.36725 1.84839 0.03325
21729	20 19 13 13 -0.69105 -0.00410 -0.00007
21730	20 19 14 14 4.15101 0.01180 0.00021
21731	20 19 15 15 11.11288 0.01022 0.00018
21732	20 19 16 16 -184.43604 -13.25183 -0.23835
21733	20 19 17 17 99.80898 6.20168 0.11155
21734	20 19 18 18 -12.33968 -0.37595 -0.00676
21735	20 19 19 16 17.68722 0.77792 0.01399
21736	20 19 19 17 9.18480 0.37566 0.00676
21737	20 19 19 18 -4.86253 -0.13926 -0.00250
21738	20 19 19 19 37.36403 1.00593 0.01809
21739	20 20 1 1 -218.73744 -13.16034 -0.23671
21740	20 20 2 1 -4.59957 -0.25879 -0.00465
21741	20 20 2 2 -155.77167 -8.19635 -0.14742
21742	20 20 3 1 0.51886 0.02883 0.00052
21743	20 20 3 2 -29.53040 -1.53473 -0.02760
21744	20 20 3 3 -79.41397 -4.07652 -0.07332
21745	20 20 4 2 -0.16534 -0.00816 -0.00015
21746	20 20 4 3 -0.11069 -0.00539 -0.00010
21747	20 20 5 1 -1.22989 -0.06180 -0.00111
21748	20 20 5 2 0.79178 0.03721 0.00067
21749	20 20 5 3 1.37889 0.06400 0.00115
21750	20 20 5 4 0.05160 0.00227 0.00004
21751	20 20 5 5 0.74307 0.03119 0.00056
21752	20 20 6 1 11.69082 0.48420 0.00871
21753	20 20 6 2 0.21281 0.00824 0.00015
21754	20 20 6 3 0.38289 0.01465 0.00026
21755	20 20 6 6 49.82398 1.42054 0.02555
21756	20 20 7 1 -1.30942 -0.05157 -0.00093
21757	20 20 7 2 -9.46115 -0.34846 -0.00627
21758	20 20 7 3 -8.48580 -0.30870 -0.00555
21759	20 20 7 5 -0.18017 -0.00593 -0.00011
21760	20 20 7 7 7.08495 0.18265 0.00329
21761	20 20 8 1 2.92654 0.11382 0.00205
21762	20 20 8 2 -12.07298 -0.43909 -0.00790
21763	20 20 8 3 -3.79856 -0.13646 -0.00245
21764	20 20 8 5 -0.26995 -0.00877 -0.00016
21765	20 20 8 6 -0.35964 -0.00963 -0.00017
21766	20 20 8 7 11.19993 0.28512 0.00513
21767	20 20 8 8 69.78338 1.75429 0.03155
21768	20 20 9 1 0.20922 0.00749 0.00013
21769	20 20 9 3 -0.14869 -0.00492 -0.00009
21770	20 20 9 4 0.11009 0.00346 0.00006
21771	20 20 9 6 2.47408 0.06098 0.00110
21772	20 20 9 7 0.11085 0.00260 0.00005
21773	20 20 9 8 0.61039 0.01413 0.00025
21774	20 20 9 9 0.16266 0.00347 0.00006
21775	20 20 10 1 10.72013 0.37321 0.00671
21776	20 20 10 2 6.06132 0.19734 0.00355
21777	20 20 10 3 2.67605 0.08605 0.00155
21778	20 20 10 6 9.50996 0.22791 0.00410
21779	20 20 10 7 0.96244 0.02193 0.00039
21780	20 20 10 8 -18.35688 -0.41310 -0.00743
21781	20 20 10 9 0.50469 0.01046 0.00019
21782	20 20 10 10 32.75948 0.65992 0.01187
21783	20 20 11 1 -2.31204 -0.07610 -0.00137
21784	20 20 11 2 -3.44983 -0.10620 -0.00191
21785	20 20 11 3 -1.23545 -0.03756 -0.00068
21786	20 20 11 6 -2.46106 -0.05577 -0.00100
21787	20 20 11 7 -2.95990 -0.06378 -0.00115
21788	20 20 11 8 -11.99992 -0.25532 -0.00459
21789	20 20 11 9 -0.96478 -0.01890 -0.00034
21790	20 20 11 10 4.16231 0.07928 0.00143
21791	20 20 11 11 7.56919 0.13631 0.00245
21792	20 20 12 1 -17.35062 -0.51419 -0.00925
21793	20 20 12 2 4.18652 0.11603 0.00209
21794	20 20 12 3 4.27293 0.11697 0.00210
21795	20 20 12 5 -0.44888 -0.01111 -0.00020
21796	20 20 12 6 -66.06244 -1.34772 -0.02424
21797	20 20 12 7 1.22124 0.02369 0.00043
21798	20 20 12 8 -14.33776 -0.27466 -0.00494
21799	20 20 12 9 -5.29562 -0.09339 -0.00168
21800	20 20 12 10 -17.86382 -0.30633 -0.00551
21801	20 20 12 11 19.76103 0.32040 0.00576
21802	20 20 12 12 166.38320 2.42876 0.04368
21803	20 20 13 1 1.10934 0.01938 0.00035
21804	20 20 13 2 -1.60874 -0.02628 -0.00047
21805	20 20 13 3 -0.36647 -0.00591 -0.00011
21806	20 20 13 4 -0.30826 -0.00472 -0.00008
21807	20 20 13 5 -0.19591 -0.00286 -0.00005
21808	20 20 13 6 -3.10676 -0.03736 -0.00067
21809	20 20 13 7 0.74219 0.00849 0.00015
21810	20 20 13 8 5.08242 0.05739 0.00103
21811	20 20 13 9 0.86196 0.00896 0.00016
21812	20 20 13 10 -7.36042 -0.07441 -0.00134
21813	20 20 13 11 -1.69205 -0.01617 -0.00029
21814	20 20 13 12 -0.69000 -0.00594 -0.00011
21815	20 20 13 13 2.26381 0.01148 0.00021
21816	20 20 14 1 -1.34399 -0.01626 -0.00029
21817	20 20 14 2 -4.13970 -0.04684 -0.00084
21818	20 20 14 3 -0.92167 -0.01030 -0.00019
21819	20 20 14 5 -0.92176 -0.00931 -0.00017
21820	20 20 14 6 -28.69839 -0.23900 -0.00430
21821	20 20 14 7 4.96656 0.03933 0.00071
21822	20 20 14 8 15.16654 0.11860 0.00213
21823	20 20 14 9 -1.31801 -0.00949 -0.00017
21824	20 20 14 10 -32.98135 -0.23088 -0.00415
21825	20 20 14 11 -2.27425 -0.01505 -0.00027
21826	20 20 14 12 43.26422 0.25781 0.00464
21827	20 20 14 13 2.64069 0.00928 0.00017
21828	20 20 14 14 19.66832 0.04785 0.00086
21829	20 20 15 1 2.47140 0.01701 0.00031
21830	20 20 15 2 10.16363 0.06542 0.00118
21831	20 20 15 3 1.34567 0.00855 0.00015
21832	20 20 15 5 -0.65908 -0.00379 -0.00007
21833	20 20 15 6 60.42304 0.28628 0.00515
21834	20 20 15 7 -10.57121 -0.04763 -0.00086
21835	20 20 15 8 -35.97142 -0.16003 -0.00288
21836	20 20 15 9 2.71419 0.01112 0.00020
21837	20 20 15 10 71.77889 0.28586 0.00514
21838	20 20 15 11 6.51386 0.02453 0.00044
21839	20 20 15 12 -85.15773 -0.28869 -0.00519
21840	20 20 15 13 -5.39679 -0.01079 -0.00019
21841	20 20 15 14 -40.45522 -0.05599 -0.00101
21842	20 20 15 15 84.59812 0.06661 0.00120
21843	20 20 16 16 -216.49560 -13.31241 -0.23944
21844	20 20 17 16 2.22043 0.12697 0.00228
21845	20 20 17 17 -168.01005 -8.93414 -0.16069
21846	20 20 18 16 -3.27088 -0.13097 -0.00236
21847	20 20 18 17 -1.62196 -0.06040 -0.00109
21848	20 20 18 18 22.34447 0.58261 0.01048
21849	20 20 19 16 13.29931 0.50059 0.00900
21850	20 20 19 17 -14.30864 -0.50085 -0.00901
21851	20 20 19 18 -19.88070 -0.48728 -0.00876
21852	20 20 19 19 90.84529 2.09313 0.03765
21853	20 20 20 16 0.41928 0.01351 0.00024
21854	20 20 20 17 10.29220 0.30831 0.00555
21855	20 20 20 18 5.00332 0.10495 0.00189
21856	20 20 20 19 40.15901 0.79187 0.01424
21857	20 20 20 20 190.14632 3.20876 0.05771
21858	21 16 1 1 -2.92216 -0.24309 -0.00437
21859	21 16 2 2 0.48079 0.03498 0.00063
21860	21 16 3 3 0.29172 0.02071 0.00037
21861	21 16 4 4 0.15752 0.01007 0.00018
21862	21 16 5 5 1.51469 0.08790 0.00158
21863	21 16 6 6 25.83569 1.01849 0.01832
21864	21 16 7 7 1.10566 0.03941 0.00071
21865	21 16 8 8 0.86764 0.03016 0.00054
21866	21 16 9 9 0.97060 0.02859 0.00051
21867	21 16 10 10 12.32942 0.34342 0.00618
21868	21 16 11 11 -0.12368 -0.00308 -0.00006
21869	21 16 12 12 51.16406 1.03267 0.01857
21870	21 16 13 13 1.94797 0.01366 0.00025
21871	21 16 14 14 -1.56491 -0.00526 -0.00009
21872	21 16 15 15 5.95800 0.00649 0.00012
21873	21 16 16 16 -30.55005 -2.59742 -0.04672
21874	21 17 1 1 -0.21674 -0.01677 -0.00030
21875	21 17 2 2 2.09691 0.14187 0.00255
21876	21 17 3 3 -0.07330 -0.00484 -0.00009
21877	21 17 5 5 0.23729 0.01281 0.00023
21878	21 17 6 6 -0.28698 -0.01052 -0.00019
21879	21 17 7 7 3.97226 0.13167 0.00237
21880	21 17 8 8 5.40206 0.17462 0.00314
21881	21 17 9 9 -0.57775 -0.01583 -0.00028
21882	21 17 10 10 -0.84565 -0.02190 -0.00039
21883	21 17 11 11 1.54899 0.03587 0.00065
21884	21 17 12 12 0.13924 0.00261 0.00005
21885	21 17 13 13 -1.36917 -0.00893 -0.00016
21886	21 17 16 16 0.46638 0.03687 0.00066
21887	21 17 17 16 0.22285 0.01639 0.00029
21888	21 17 17 17 -6.69467 -0.45774 -0.00823
21889	21 18 1 1 -1.47369 -0.07983 -0.00144
21890	21 18 2 2 2.40860 0.11411 0.00205
21891	21 18 3 3 -0.14104 -0.00652 -0.00012
21892	21 18 5 5 2.51983 0.09523 0.00171
21893	21 18 6 6 4.63829 0.11907 0.00214
21894	21 18 7 7 0.85171 0.01977 0.00036
21895	21 18 8 8 -3.52714 -0.07983 -0.00144
21896	21 18 9 9 -1.25979 -0.02417 -0.00043
21897	21 18 10 10 -0.95042 -0.01724 -0.00031
21898	21 18 11 11 0.55431 0.00899 0.00016
21899	21 18 12 12 -7.24277 -0.09519 -0.00171
21900	21 18 13 13 -4.69122 -0.02143 -0.00039
21901	21 18 14 14 -2.09137 -0.00458 -0.00008
21902	21 18 15 15 -11.27511 -0.00799 -0.00014
21903	21 18 16 16 -1.83091 -0.10137 -0.00182
21904	21 18 17 17 2.46883 0.11820 0.00213
21905	21 18 18 16 0.24165 0.00871 0.00016
21906	21 18 18 17 -1.19377 -0.04002 -0.00072
21907	21 18 18 18 -0.78262 -0.01837 -0.00033
21908	21 19 1 1 9.80782 0.49944 0.00898
21909	21 19 2 2 -18.37109 -0.81815 -0.01472
21910	21 19 3 3 -3.36192 -0.14606 -0.00263
21911	21 19 4 4 -0.06559 -0.00257 -0.00005
21912	21 19 5 5 -1.36249 -0.04840 -0.00087
21913	21 19 6 6 -34.34654 -0.82882 -0.01491
21914	21 19 7 7 2.15238 0.04696 0.00084
21915	21 19 8 8 6.63339 0.14114 0.00254
21916	21 19 9 9 -0.48120 -0.00868 -0.00016
21917	21 19 10 10 3.20464 0.05464 0.00098
21918	21 19 12 12 46.90733 0.57954 0.01042
21919	21 19 14 14 5.62687 0.01159 0.00021
21920	21 19 15 15 23.80787 0.01586 0.00029
21921	21 19 16 16 10.22914 0.53237 0.00958
21922	21 19 17 17 -21.42896 -0.96446 -0.01735
21923	21 19 18 18 0.21956 0.00485 0.00009
21924	21 19 19 16 -1.62890 -0.05189 -0.00093
21925	21 19 19 17 -2.25121 -0.06669 -0.00120
21926	21 19 19 18 -1.33978 -0.02779 -0.00050
21927	21 19 19 19 -0.23930 -0.00467 -0.00008
21928	21 20 1 1 -17.95781 -0.78260 -0.01408
21929	21 20 2 2 26.79473 1.02123 0.01837
21930	21 20 3 3 4.03203 0.14992 0.00270
21931	21 20 4 4 -0.06893 -0.00231 -0.00004
21932	21 20 5 5 -10.81783 -0.32888 -0.00592
21933	21 20 6 6 -38.66083 -0.79842 -0.01436
21934	21 20 7 7 -2.43410 -0.04545 -0.00082
21935	21 20 8 8 -13.57402 -0.24717 -0.00445
21936	21 20 9 9 -1.45334 -0.02243 -0.00040
21937	21 20 10 10 1.34700 0.01965 0.00035
21938	21 20 11 11 -0.19676 -0.00257 -0.00005
21939	21 20 12 12 86.08235 0.91019 0.01637
21940	21 20 14 14 7.59700 0.01339 0.00024
21941	21 20 15 15 13.32870 0.00760 0.00014
21942	21 20 16 16 -17.47725 -0.77844 -0.01400
21943	21 20 17 17 30.64508 1.18038 0.02123
21944	21 20 18 18 -1.47047 -0.02777 -0.00050
21945	21 20 19 19 -4.01515 -0.06701 -0.00121
21946	21 20 20 16 3.74844 0.08746 0.00157
21947	21 20 20 17 0.69561 0.01509 0.00027
21948	21 20 20 18 -5.65514 -0.08592 -0.00155
21949	21 20 20 19 10.87506 0.15533 0.00279
21950	21 20 20 20 -6.91849 -0.08457 -0.00152
21951	21 21 1 1 -177.65193 -5.60788 -0.10087
21952	21 21 2 1 -3.41064 -0.10068 -0.00181
21953	21 21 2 2 -7.22547 -0.19947 -0.00359
21954	21 21 3 1 1.28586 0.03749 0.00067
21955	21 21 3 2 -2.58062 -0.07037 -0.00127
21956	21 21 3 3 -1.45428 -0.03917 -0.00070
21957	21 21 4 3 0.21794 0.00557 0.00010
21958	21 21 4 4 -0.64551 -0.01566 -0.00028
21959	21 21 5 1 -1.55077 -0.04089 -0.00074
21960	21 21 5 2 -2.13600 -0.05267 -0.00095
21961	21 21 5 3 -10.13774 -0.24689 -0.00444
21962	21 21 5 4 16.79100 0.38811 0.00698
21963	21 21 5 5 -646.20498 -14.23038 -0.25595
21964	21 21 6 1 8.39979 0.18253 0.00328
21965	21 21 6 2 -0.30320 -0.00616 -0.00011
21966	21 21 6 3 0.45757 0.00918 0.00017
21967	21 21 6 5 -0.42615 -0.00773 -0.00014
21968	21 21 6 6 41.35065 0.61856 0.01113
21969	21 21 7 1 -0.76760 -0.01586 -0.00029
21970	21 21 7 2 0.36956 0.00714 0.00013
21971	21 21 7 3 0.18618 0.00355 0.00006
21972	21 21 7 5 6.94013 0.11978 0.00215
21973	21 21 7 6 1.92240 0.02734 0.00049
21974	21 21 8 2 1.03318 0.01972 0.00035
21975	21 21 8 3 0.67492 0.01272 0.00023
21976	21 21 8 4 0.23310 0.00417 0.00007
21977	21 21 8 5 -8.72208 -0.14865 -0.00267
21978	21 21 8 6 0.90258 0.01268 0.00023
21979	21 21 8 7 1.48557 0.01984 0.00036
21980	21 21 8 8 1.93048 0.02546 0.00046
21981	21 21 9 1 1.03202 0.01939 0.00035
21982	21 21 9 2 0.28252 0.00496 0.00009
21983	21 21 9 3 0.30690 0.00533 0.00010
21984	21 21 9 4 12.52492 0.20627 0.00371
21985	21 21 9 5 -13.45233 -0.21107 -0.00380
21986	21 21 9 6 0.65955 0.00853 0.00015
21987	21 21 9 7 0.38649 0.00475 0.00009
21988	21 21 9 8 -1.40339 -0.01704 -0.00031
21989	21 21 9 9 3.34465 0.03739 0.00067
21990	21 21 10 1 4.59056 0.08385 0.00151
21991	21 21 10 3 -0.15117 -0.00255 -0.00005
21992	21 21 10 4 0.44968 0.00720 0.00013
21993	21 21 10 5 -5.34910 -0.08161 -0.00147
21994	21 21 10 6 -21.19605 -0.26652 -0.00479
21995	21 21 10 7 -1.06274 -0.01271 -0.00023
21996	21 21 10 8 -1.02125 -0.01206 -0.00022
21997	21 21 10 9 1.92006 0.02087 0.00038
21998	21 21 10 10 15.15226 0.16015 0.00288
21999	21 21 11 1 0.40380 0.00697 0.00013
22000	21 21 11 2 -0.84370 -0.01363 -0.00025
22001	21 21 11 3 0.85573 0.01365 0.00025
22002	21 21 11 5 1.65042 0.02381 0.00043
22003	21 21 11 6 4.77621 0.05678 0.00102
22004	21 21 11 7 0.46140 0.00522 0.00009
22005	21 21 11 9 -0.44599 -0.00458 -0.00008
22006	21 21 11 10 -4.90828 -0.04905 -0.00088
22007	21 21 11 11 1.12093 0.01059 0.00019
22008	21 21 12 1 -6.76992 -0.10526 -0.00189
22009	21 21 12 2 -0.80790 -0.01175 -0.00021
22010	21 21 12 3 1.35791 0.01950 0.00035
22011	21 21 12 4 0.55325 0.00754 0.00014
22012	21 21 12 5 -1.27871 -0.01661 -0.00030
22013	21 21 12 6 48.72861 0.52157 0.00938
22014	21 21 12 7 3.53771 0.03601 0.00065
22015	21 21 12 9 -3.89606 -0.03605 -0.00065
22016	21 21 12 10 -48.80405 -0.43909 -0.00790
22017	21 21 12 11 18.43561 0.15683 0.00282
22018	21 21 12 12 149.70948 1.14659 0.02062
22019	21 21 13 3 -0.37200 -0.00315 -0.00006
22020	21 21 13 5 3.46456 0.02652 0.00048
22021	21 21 13 6 -2.78231 -0.01756 -0.00032
22022	21 21 13 8 1.40344 0.00832 0.00015
22023	21 21 13 9 -153.16115 -0.83544 -0.01503
22024	21 21 13 10 -4.79496 -0.02543 -0.00046
22025	21 21 13 11 -1.40671 -0.00705 -0.00013
22026	21 21 13 12 -8.82089 -0.03983 -0.00072
22027	21 21 13 13 209.83169 0.55848 0.01005
22028	21 21 14 1 3.52147 0.02235 0.00040
22029	21 21 14 3 0.93360 0.00547 0.00010
22030	21 21 14 5 -9.68505 -0.05135 -0.00092
22031	21 21 14 6 11.61311 0.05074 0.00091
22032	21 21 14 7 1.99890 0.00831 0.00015
22033	21 21 14 8 -2.53493 -0.01040 -0.00019
22034	21 21 14 9 33.88672 0.12800 0.00230
22035	21 21 14 10 -11.59909 -0.04260 -0.00077
22036	21 21 14 11 6.26591 0.02176 0.00039
22037	21 21 14 12 48.77683 0.15250 0.00274
22038	21 21 14 13 -48.22198 -0.08888 -0.00160
22039	21 21 14 14 48.17983 0.06149 0.00111
22040	21 21 15 1 1.16557 0.00421 0.00008
22041	21 21 15 4 -1.21121 -0.00383 -0.00007
22042	21 21 15 6 -11.68656 -0.02905 -0.00052
22043	21 21 15 7 -2.35082 -0.00556 -0.00010
22044	21 21 15 9 -100.92948 -0.21689 -0.00390
22045	21 21 15 10 18.02539 0.03766 0.00068
22046	21 21 15 11 -8.77656 -0.01734 -0.00031
22047	21 21 15 12 -75.92467 -0.13505 -0.00243
22048	21 21 15 13 158.87164 0.16658 0.00300
22049	21 21 15 14 -58.36335 -0.04238 -0.00076
22050	21 21 15 15 150.93407 0.06235 0.00112
22051	21 21 16 16 -174.66014 -5.63490 -0.10135
22052	21 21 17 16 3.75678 0.11271 0.00203
22053	21 21 17 17 -8.77598 -0.24485 -0.00440
22054	21 21 18 16 -0.78478 -0.01649 -0.00030
22055	21 21 18 17 -1.30070 -0.02541 -0.00046
22056	21 21 18 18 -0.88473 -0.01210 -0.00022
22057	21 21 19 16 3.87590 0.07654 0.00138
22058	21 21 19 17 -0.42921 -0.00788 -0.00014
22059	21 21 19 18 -2.00221 -0.02575 -0.00046
22060	21 21 19 19 15.66946 0.18942 0.00341
22061	21 21 20 16 -0.43237 -0.00731 -0.00013
22062	21 21 20 17 -0.84900 -0.01334 -0.00024
22063	21 21 20 18 -3.35531 -0.03693 -0.00066
22064	21 21 20 19 22.15112 0.22917 0.00412
22065	21 21 20 20 34.66243 0.30690 0.00552
22066	21 21 21 16 -5.03350 -0.06162 -0.00111
22067	21 21 21 17 0.68626 0.00781 0.00014
22068	21 21 21 18 -1.94666 -0.01552 -0.00028
22069	21 21 21 19 0.44802 0.00336 0.00006
22070	21 21 21 20 14.93190 0.09576 0.00172
22071	21 21 21 21 814.48812 3.78359 0.06805
22072	22 16 1 1 9.84094 0.62864 0.01131
22073	22 16 2 2 -1.18091 -0.06597 -0.00119
22074	22 16 3 3 -0.83900 -0.04573 -0.00082
22075	22 16 4 4 -0.15893 -0.00780 -0.00014
22076	22 16 5 5 -1.47231 -0.06561 -0.00118
22077	22 16 6 6 -65.79017 -1.99157 -0.03582
22078	22 16 7 7 -2.91892 -0.07990 -0.00144
22079	22 16 8 8 -1.58922 -0.04242 -0.00076
22080	22 16 9 9 -1.19366 -0.02700 -0.00049
22081	22 16 10 10 -29.83743 -0.63817 -0.01148
22082	22 16 12 12 -124.49669 -1.92953 -0.03471
22083	22 16 13 13 -2.41398 -0.01300 -0.00023
22084	22 16 14 14 -1.10809 -0.00286 -0.00005
22085	22 16 15 15 -3.69131 -0.00309 -0.00006
22086	22 16 16 16 75.86953 4.95331 0.08909
22087	22 17 1 1 0.45476 0.02701 0.00049
22088	22 17 2 2 -18.12726 -0.94176 -0.01694
22089	22 17 3 3 -8.07505 -0.40927 -0.00736
22090	22 17 5 5 0.84332 0.03495 0.00063
22091	22 17 6 6 0.64948 0.01828 0.00033
22092	22 17 7 7 -29.42922 -0.74909 -0.01347
22093	22 17 8 8 -12.55267 -0.31157 -0.00560
22094	22 17 9 9 -0.52867 -0.01112 -0.00020
22095	22 17 10 10 -7.43770 -0.14793 -0.00266
22096	22 17 11 11 -3.30358 -0.05874 -0.00106
22097	22 17 12 12 -2.57988 -0.03718 -0.00067
22098	22 17 15 15 5.20473 0.00405 0.00007
22099	22 17 16 16 -0.93889 -0.05700 -0.00103
22100	22 17 17 16 0.55213 0.03117 0.00056
22101	22 17 17 17 42.28331 2.22004 0.03993
22102	22 18 1 1 4.73732 0.19706 0.00354
22103	22 18 2 2 49.06912 1.78509 0.03211
22104	22 18 3 3 -143.83125 -5.10464 -0.09181
22105	22 18 5 5 1.96925 0.05715 0.00103
22106	22 18 6 6 -9.75928 -0.19238 -0.00346
22107	22 18 7 7 -14.84995 -0.26468 -0.00476
22108	22 18 8 8 3.85480 0.06700 0.00121
22109	22 18 9 9 -1.73359 -0.02554 -0.00046
22110	22 18 10 10 -11.53707 -0.16068 -0.00289
22111	22 18 11 11 -4.00583 -0.04988 -0.00090
22112	22 18 12 12 15.20177 0.15342 0.00276
22113	22 18 13 13 -5.70580 -0.02001 -0.00036
22114	22 18 14 14 6.32873 0.01064 0.00019
22115	22 18 15 15 18.84087 0.01026 0.00018
22116	22 18 16 16 5.39239 0.22925 0.00412
22117	22 18 17 17 91.36390 3.35901 0.06042
22118	22 18 18 16 1.27796 0.03538 0.00064
22119	22 18 18 17 24.88520 0.64065 0.01152
22120	22 18 18 18 4.15884 0.07497 0.00135
22121	22 19 1 1 -28.23105 -1.10391 -0.01986
22122	22 19 2 2 48.12667 1.64581 0.02960
22123	22 19 3 3 -85.44641 -2.85068 -0.05127
22124	22 19 5 5 -4.05181 -0.11053 -0.00199
22125	22 19 6 6 81.02938 1.50148 0.02701
22126	22 19 7 7 -18.46400 -0.30937 -0.00556
22127	22 19 8 8 -11.99050 -0.19591 -0.00352
22128	22 19 9 9 0.84516 0.01170 0.00021
22129	22 19 10 10 3.13528 0.04105 0.00074
22130	22 19 11 11 0.66957 0.00784 0.00014
22131	22 19 12 12 -102.46839 -0.97214 -0.01749
22132	22 19 13 13 3.93780 0.01298 0.00023
22133	22 19 14 14 -8.66885 -0.01371 -0.00025
22134	22 19 15 15 -33.17291 -0.01697 -0.00031
22135	22 19 16 16 -28.34519 -1.13279 -0.02037
22136	22 19 17 17 76.64490 2.64889 0.04764
22137	22 19 18 18 20.96599 0.35529 0.00639
22138	22 19 19 16 3.16214 0.07736 0.00139
22139	22 19 19 17 9.57554 0.21784 0.00392
22140	22 19 19 18 13.90007 0.22143 0.00398
22141	22 19 19 19 9.56533 0.14324 0.00258
22142	22 20 1 1 35.18475 1.17744 0.02118
22143	22 20 2 2 -50.18252 -1.46867 -0.02642
22144	22 20 3 3 82.24636 2.34828 0.04224
22145	22 20 5 5 -10.02269 -0.23398 -0.00421
22146	22 20 6 6 92.51634 1.46715 0.02639
22147	22 20 7 7 18.27053 0.26198 0.00471
22148	22 20 8 8 25.27020 0.35334 0.00636
22149	22 20 9 9 -0.69136 -0.00819 -0.00015
22150	22 20 10 10 -23.49831 -0.26329 -0.00474
22151	22 20 11 11 -3.63315 -0.03639 -0.00065
22152	22 20 12 12 -208.30810 -1.69130 -0.03042
22153	22 20 13 13 -1.36345 -0.00385 -0.00007
22154	22 20 14 14 -18.15837 -0.02457 -0.00044
22155	22 20 15 15 -73.95984 -0.03239 -0.00058
22156	22 20 16 16 34.40806 1.17682 0.02117
22157	22 20 17 17 -76.32172 -2.25739 -0.04060
22158	22 20 18 18 -31.10114 -0.45105 -0.00811
22159	22 20 19 19 4.07680 0.05225 0.00094
22160	22 20 20 16 -10.84058 -0.19423 -0.00349
22161	22 20 20 17 -2.72442 -0.04539 -0.00082
22162	22 20 20 18 12.20203 0.14236 0.00256
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22164	22 20 20 20 5.96828 0.05602 0.00101
22165	22 21 1 1 409.98333 9.93787 0.17875
22166	22 21 2 2 26.48598 0.56148 0.01010
22167	22 21 3 3 1.34748 0.02787 0.00050
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22169	22 21 5 5 -403.61079 -6.82507 -0.12276
22170	22 21 6 6 -99.19466 -1.13943 -0.02049
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22179	22 21 15 15 -47.49298 -0.01506 -0.00027
22180	22 21 16 16 403.33608 9.99213 0.17972
22181	22 21 17 17 33.12323 0.70963 0.01276
22182	22 21 18 18 2.20271 0.02314 0.00042
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22185	22 21 21 16 10.04452 0.09442 0.00170
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22211	22 22 7 2 10.41735 0.11870 0.00213
22212	22 22 7 3 7.91828 0.08911 0.00160
22213	22 22 7 5 1.60176 0.01630 0.00029
22214	22 22 7 6 13.02243 0.10923 0.00196
22215	22 22 7 7 90.68693 0.72328 0.01301
22216	22 22 8 1 1.37011 0.01648 0.00030
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22219	22 22 8 5 -2.71348 -0.02727 -0.00049
22220	22 22 8 6 4.60701 0.03816 0.00069
22221	22 22 8 7 27.47636 0.21640 0.00389
22222	22 22 8 8 38.42203 0.29882 0.00537
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22224	22 22 9 3 -0.29532 -0.00302 -0.00005
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22228	22 22 9 7 -1.16754 -0.00847 -0.00015
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22230	22 22 9 9 4.63138 0.03053 0.00055
22231	22 22 10 1 30.06173 0.32378 0.00582
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22235	22 22 10 6 -118.34022 -0.87740 -0.01578
22236	22 22 10 7 36.55578 0.25772 0.00464
22237	22 22 10 8 4.59174 0.03197 0.00057
22238	22 22 10 9 6.09886 0.03909 0.00070
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22241	22 22 11 2 -8.14100 -0.07753 -0.00139
22242	22 22 11 3 5.63839 0.05304 0.00095
22243	22 22 11 5 2.73491 0.02326 0.00042
22244	22 22 11 6 22.80281 0.15985 0.00288
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22246	22 22 11 8 3.25791 0.02145 0.00039
22247	22 22 11 9 -2.86807 -0.01738 -0.00031
22248	22 22 11 10 -18.65776 -0.10994 -0.00198
22249	22 22 11 11 19.54093 0.10887 0.00196
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22251	22 22 12 2 0.57819 0.00496 0.00009
22252	22 22 12 3 8.96111 0.07589 0.00136
22253	22 22 12 5 5.63455 0.04315 0.00078
22254	22 22 12 6 261.12880 1.64809 0.02964
22255	22 22 12 7 26.60013 0.15964 0.00287
22256	22 22 12 8 5.97256 0.03540 0.00064
22257	22 22 12 9 -20.71893 -0.11304 -0.00203
22258	22 22 12 10 -228.39966 -1.21169 -0.02179
22259	22 22 12 11 93.71205 0.47006 0.00845
22260	22 22 12 12 841.03583 3.79813 0.06831
22261	22 22 13 1 1.42634 0.00771 0.00014
22262	22 22 13 2 -0.89621 -0.00453 -0.00008
22263	22 22 13 3 -1.34933 -0.00674 -0.00012
22264	22 22 13 4 -0.84806 -0.00402 -0.00007
22265	22 22 13 5 5.19763 0.02346 0.00042
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22267	22 22 13 7 -2.59379 -0.00918 -0.00017
22268	22 22 13 8 2.40983 0.00842 0.00015
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22270	22 22 13 10 -8.73197 -0.02731 -0.00049
22271	22 22 13 11 -4.37055 -0.01292 -0.00023
22272	22 22 13 12 -16.73884 -0.04456 -0.00080
22273	22 22 13 13 89.27179 0.14010 0.00252
22274	22 22 14 1 -1.88008 -0.00704 -0.00013
22275	22 22 14 2 -2.41447 -0.00845 -0.00015
22276	22 22 14 3 -2.66276 -0.00921 -0.00017
22277	22 22 14 5 8.88711 0.02778 0.00050
22278	22 22 14 6 31.52413 0.08122 0.00146
22279	22 22 14 7 -1.23025 -0.00301 -0.00005
22280	22 22 14 8 -3.16401 -0.00765 -0.00014
22281	22 22 14 9 8.29712 0.01848 0.00033
22282	22 22 14 10 -83.18706 -0.18016 -0.00324
22283	22 22 14 11 9.36269 0.01917 0.00034
22284	22 22 14 12 183.50934 0.33831 0.00609
22285	22 22 14 13 -13.33555 -0.01449 -0.00026
22286	22 22 14 14 76.67189 0.05770 0.00104
22287	22 22 15 1 3.97420 0.00846 0.00015
22288	22 22 15 2 3.71868 0.00740 0.00013
22289	22 22 15 3 6.19681 0.01219 0.00022
22290	22 22 15 5 -5.40457 -0.00961 -0.00017
22291	22 22 15 6 -53.50066 -0.07842 -0.00141
22292	22 22 15 7 2.52193 0.00352 0.00006
22293	22 22 15 8 2.98563 0.00411 0.00007
22294	22 22 15 9 -24.96015 -0.03163 -0.00057
22295	22 22 15 10 166.11744 0.20467 0.00368
22296	22 22 15 11 -16.63050 -0.01937 -0.00035
22297	22 22 15 12 -350.15645 -0.36724 -0.00661
22298	22 22 15 13 39.30375 0.02430 0.00044
22299	22 22 15 14 -161.51107 -0.06915 -0.00124
22300	22 22 15 15 376.72182 0.09176 0.00165
22301	22 22 16 16 -937.51865 -17.83483 -0.32078
22302	22 22 17 16 14.76607 0.26122 0.00470
22303	22 22 17 17 -237.92633 -3.91418 -0.07040
22304	22 22 18 16 0.22001 0.00273 0.00005
22305	22 22 18 17 4.00805 0.04617 0.00083
22306	22 22 18 18 48.55592 0.39168 0.00704
22307	22 22 19 16 15.27824 0.17791 0.00320
22308	22 22 19 17 1.38813 0.01503 0.00027
22309	22 22 19 18 21.45735 0.16271 0.00293
22310	22 22 19 19 114.64001 0.81717 0.01470
22311	22 22 20 16 -9.31748 -0.09286 -0.00167
22312	22 22 20 17 -5.57808 -0.05170 -0.00093
22313	22 22 20 18 -38.68664 -0.25106 -0.00452
22314	22 22 20 19 89.81520 0.54790 0.00985
22315	22 22 20 20 255.36508 1.33319 0.02398
22316	22 22 21 16 -14.12534 -0.10196 -0.00183
22317	22 22 21 17 2.21660 0.01488 0.00027
22318	22 22 21 18 -0.55178 -0.00259 -0.00005
22319	22 22 21 19 4.15815 0.01837 0.00033
22320	22 22 21 20 21.41752 0.08099 0.00146
22321	22 22 21 21 694.08227 1.90119 0.03420
22322	22 22 22 16 19.05914 0.10565 0.00190
22323	22 22 22 17 -9.93450 -0.05121 -0.00092
22324	22 22 22 18 -7.17510 -0.02590 -0.00047
22325	22 22 22 19 -2.70404 -0.00918 -0.00017
22326	22 22 22 20 -16.87421 -0.04900 -0.00088
22327	22 22 22 21 -797.67050 -1.67779 -0.03018
22328	22 22 22 22 2479.83852 4.00530 0.07204
22329	23 16 1 1 -10.41228 -0.31013 -0.00558
22330	23 16 2 2 0.25321 0.00660 0.00012
22331	23 16 3 3 -0.44234 -0.01124 -0.00020
22332	23 16 4 4 0.22738 0.00521 0.00009
22333	23 16 5 5 2.36874 0.04922 0.00089
22334	23 16 6 6 78.01462 1.10115 0.01981
22335	23 16 7 7 -0.30228 -0.00386 -0.00007
22336	23 16 8 8 0.35179 0.00438 0.00008
22337	23 16 9 9 1.50197 0.01584 0.00028
22338	23 16 10 10 35.34449 0.35248 0.00634
22339	23 16 12 12 174.17515 1.25868 0.02264
22340	23 16 13 13 3.06400 0.00769 0.00014
22341	23 16 16 16 -92.65161 -2.82044 -0.05073
22342	23 17 1 1 -1.36369 -0.03777 -0.00068
22343	23 17 2 2 -71.48107 -1.73154 -0.03114
22344	23 17 3 3 -33.05434 -0.78114 -0.01405
22345	23 17 5 5 0.65322 0.01262 0.00023
22346	23 17 6 6 -2.79390 -0.03667 -0.00066
22347	23 17 7 7 -82.82116 -0.98296 -0.01768
22348	23 17 8 8 -12.73933 -0.14744 -0.00265
22349	23 17 9 9 -0.99114 -0.00972 -0.00017
22350	23 17 10 10 -29.66710 -0.27513 -0.00495
22351	23 17 11 11 1.23520 0.01024 0.00018
22352	23 17 12 12 -9.94176 -0.06681 -0.00120
22353	23 17 14 14 3.24210 0.00363 0.00007
22354	23 17 15 15 21.76649 0.00789 0.00014
22355	23 17 16 16 2.39190 0.06771 0.00122
22356	23 17 17 16 3.30719 0.08706 0.00157
22357	23 17 17 17 111.75246 2.73580 0.04921
22358	23 18 1 1 0.57549 0.01116 0.00020
22359	23 18 2 2 201.46791 3.41737 0.06147
22360	23 18 3 3 -531.29502 -8.79190 -0.15813
22361	23 18 4 4 1.02626 0.01530 0.00028
22362	23 18 5 5 -1.26457 -0.01711 -0.00031
22363	23 18 6 6 20.55960 0.18897 0.00340
22364	23 18 7 7 -53.43694 -0.44410 -0.00799
22365	23 18 8 8 -3.40423 -0.02759 -0.00050
22366	23 18 9 9 -2.13225 -0.01465 -0.00026
22367	23 18 10 10 -42.34124 -0.27496 -0.00495
22368	23 18 11 11 -9.19340 -0.05337 -0.00096
22369	23 18 12 12 -25.30881 -0.11910 -0.00214
22370	23 18 13 13 -6.56072 -0.01073 -0.00019
22371	23 18 14 14 4.23432 0.00332 0.00006
22372	23 18 16 16 -1.08874 -0.02158 -0.00039
22373	23 18 17 17 355.20935 6.08915 0.10952
22374	23 18 18 16 2.71721 0.03507 0.00063
22375	23 18 18 17 94.14759 1.13012 0.02033
22376	23 18 18 18 13.23235 0.11122 0.00200
22377	23 19 1 1 9.18222 0.16741 0.00301
22378	23 19 2 2 100.85712 1.60819 0.02893
22379	23 19 3 3 -332.23513 -5.16817 -0.09296
22380	23 19 4 4 0.64245 0.00900 0.00016
22381	23 19 5 5 3.57130 0.04542 0.00082
22382	23 19 6 6 -104.76829 -0.90520 -0.01628
22383	23 19 7 7 -62.03288 -0.48462 -0.00872
22384	23 19 8 8 -24.45636 -0.18631 -0.00335
22385	23 19 10 10 29.28894 0.17880 0.00322
22386	23 19 11 11 1.95540 0.01067 0.00019
22387	23 19 12 12 166.14332 0.73495 0.01322
22388	23 19 13 13 2.73083 0.00420 0.00008
22389	23 19 14 14 30.55322 0.02252 0.00041
22390	23 19 15 15 133.20278 0.03178 0.00057
22391	23 19 16 16 11.98740 0.22337 0.00402
22392	23 19 17 17 192.70058 3.10527 0.05585
22393	23 19 18 18 74.63840 0.58975 0.01061
22394	23 19 19 16 0.58318 0.00665 0.00012
22395	23 19 19 17 20.98956 0.22264 0.00400
22396	23 19 19 18 48.80141 0.36248 0.00652
22397	23 19 19 19 10.14960 0.07087 0.00127
22398	23 20 1 1 -79.45079 -1.23971 -0.02230
22399	23 20 2 2 -70.00176 -0.95525 -0.01718
22400	23 20 3 3 322.43244 4.29247 0.07721
22401	23 20 4 4 0.53358 0.00640 0.00012
22402	23 20 5 5 14.50803 0.15792 0.00284
22403	23 20 6 6 -106.83755 -0.78998 -0.01421
22404	23 20 7 7 65.93864 0.44086 0.00793
22405	23 20 8 8 38.30920 0.24976 0.00449
22406	23 20 9 9 -2.66951 -0.01475 -0.00027
22407	23 20 10 10 -37.12881 -0.19397 -0.00349
22408	23 20 11 11 -1.02959 -0.00481 -0.00009
22409	23 20 12 12 265.47039 1.00500 0.01808
22410	23 20 13 13 -13.09515 -0.01723 -0.00031
22411	23 20 14 14 3.68104 0.00232 0.00004
22412	23 20 16 16 -79.81849 -1.27288 -0.02289
22413	23 20 17 17 -150.60557 -2.07699 -0.03736
22414	23 20 18 18 -115.15248 -0.77867 -0.01401
22415	23 20 19 19 4.21763 0.02520 0.00045
22416	23 20 20 16 3.09611 0.02587 0.00047
22417	23 20 20 17 13.37099 0.10388 0.00187
22418	23 20 20 18 13.03944 0.07094 0.00128
22419	23 20 20 19 14.25731 0.07291 0.00131
22420	23 20 20 20 70.84917 0.31007 0.00558
22421	23 21 1 1 -538.19695 -6.08281 -0.10941
22422	23 21 2 2 69.35719 0.68555 0.01233
22423	23 21 3 3 7.48089 0.07214 0.00130
22424	23 21 4 4 -0.39005 -0.00339 -0.00006
22425	23 21 5 5 461.26991 3.63693 0.06542
22426	23 21 6 6 122.84743 0.65796 0.01183
22427	23 21 7 7 -35.18489 -0.17040 -0.00306
22428	23 21 8 8 -13.05786 -0.06167 -0.00111
22429	23 21 9 9 -5.75352 -0.02303 -0.00041
22430	23 21 10 10 49.30998 0.18660 0.00336
22431	23 21 11 11 0.80067 0.00271 0.00005
22432	23 21 12 12 473.73153 1.29905 0.02337
22433	23 21 13 13 -135.15227 -0.12879 -0.00232
22434	23 21 14 14 56.43007 0.02579 0.00046
22435	23 21 15 15 83.79173 0.01239 0.00022
22436	23 21 16 16 -529.52834 -6.11668 -0.11002
22437	23 21 17 17 83.14754 0.83059 0.01494
22438	23 21 18 18 7.12005 0.03487 0.00063
22439	23 21 19 19 45.38478 0.19644 0.00353
22440	23 21 20 20 75.29974 0.23870 0.00429
22441	23 21 21 16 -16.47176 -0.07220 -0.00130
22442	23 21 21 17 1.06015 0.00432 0.00008
22443	23 21 21 18 0.99585 0.00284 0.00005
22444	23 21 21 19 -7.96509 -0.02137 -0.00038
22445	23 21 21 20 24.97852 0.05736 0.00103
22446	23 21 21 21 -324.71602 -0.54008 -0.00971
22447	23 22 1 1 1250.33737 10.85146 0.19518
22448	23 22 2 2 -711.14168 -5.39765 -0.09708
22449	23 22 3 3 -638.16172 -4.72542 -0.08499
22450	23 22 4 4 -7.53697 -0.05027 -0.00090
22451	23 22 5 5 250.80314 1.51849 0.02731
22452	23 22 6 6 -292.30499 -1.20218 -0.02162
22453	23 22 7 7 273.61231 1.01750 0.01830
22454	23 22 8 8 96.01835 0.34819 0.00626
22455	23 22 9 9 -2.94757 -0.00906 -0.00016
22456	23 22 10 10 60.56217 0.17598 0.00317
22457	23 22 11 11 -2.49304 -0.00648 -0.00012
22458	23 22 12 12 -1061.41184 -2.23499 -0.04020
22459	23 22 13 13 -75.05056 -0.05492 -0.00099
22460	23 22 14 14 -34.08318 -0.01196 -0.00022
22461	23 22 15 15 -96.10722 -0.01091 -0.00020
22462	23 22 16 16 1227.42211 10.88726 0.19582
22463	23 22 17 17 -726.01249 -5.56901 -0.10017
22464	23 22 18 18 187.60630 0.70562 0.01269
22465	23 22 19 19 -18.49566 -0.06147 -0.00111
22466	23 22 20 20 -39.47643 -0.09610 -0.00173
22467	23 22 21 21 -861.69804 -1.10054 -0.01979
22468	23 22 22 16 -35.61914 -0.09206 -0.00166
22469	23 22 22 17 -23.13146 -0.05560 -0.00100
22470	23 22 22 18 -42.85785 -0.07213 -0.00130
22471	23 22 22 19 -79.32507 -0.12550 -0.00226
22472	23 22 22 20 198.70752 0.26904 0.00484
22473	23 22 22 21 1014.62138 0.99507 0.01790
22474	23 22 22 22 -2379.24281 -1.79178 -0.03223
22475	23 23 1 1 -1648.18040 -6.66962 -0.11996
22476	23 23 2 1 5.78284 0.02188 0.00039
22477	23 23 2 2 -2338.28121 -8.27525 -0.14884
22478	23 23 3 1 -7.95905 -0.02975 -0.00054
22479	23 23 3 2 -13.03003 -0.04555 -0.00082
22480	23 23 3 3 -2330.57907 -8.04654 -0.14473
22481	23 23 4 2 -2.39958 -0.00796 -0.00014
22482	23 23 4 3 -2.34012 -0.00767 -0.00014
22483	23 23 4 4 -434.38340 -1.35097 -0.02430
22484	23 23 5 1 -15.07039 -0.05094 -0.00092
22485	23 23 5 2 10.63592 0.03362 0.00060
22486	23 23 5 3 38.94110 0.12157 0.00219
22487	23 23 5 5 -275.29989 -0.77718 -0.01398
22488	23 23 6 1 53.68873 0.14956 0.00269
22489	23 23 6 2 14.69135 0.03827 0.00069
22490	23 23 6 3 20.03831 0.05156 0.00093
22491	23 23 6 5 7.79233 0.01813 0.00033
22492	23 23 6 6 358.23697 0.68697 0.01236
22493	23 23 7 1 1.21025 0.00321 0.00006
22494	23 23 7 2 11.40091 0.02824 0.00051
22495	23 23 7 5 5.37690 0.01190 0.00021
22496	23 23 7 6 43.99485 0.08022 0.00144
22497	23 23 7 7 871.56003 1.51124 0.02718
22498	23 23 8 1 -0.97409 -0.00255 -0.00005
22499	23 23 8 2 -77.74718 -0.19019 -0.00342
22500	23 23 8 3 -76.15416 -0.18400 -0.00331
22501	23 23 8 5 -7.53434 -0.01646 -0.00030
22502	23 23 8 6 1.55055 0.00279 0.00005
22503	23 23 8 7 138.15394 0.23655 0.00425
22504	23 23 8 8 299.77217 0.50687 0.00912
22505	23 23 9 1 2.40990 0.00580 0.00010
22506	23 23 9 2 3.57108 0.00804 0.00014
22507	23 23 9 3 -4.24793 -0.00945 -0.00017
22508	23 23 9 4 -30.84260 -0.06511 -0.00117
22509	23 23 9 5 -43.04079 -0.08657 -0.00156
22510	23 23 9 6 -8.93011 -0.01480 -0.00027
22511	23 23 9 7 -21.76075 -0.03430 -0.00062
22512	23 23 9 8 -7.98129 -0.01242 -0.00022
22513	23 23 9 9 -1.50733 -0.00216 -0.00004
22514	23 23 10 1 43.32485 0.10145 0.00182
22515	23 23 10 2 15.61490 0.03419 0.00062
22516	23 23 10 3 15.74992 0.03406 0.00061
22517	23 23 10 5 -7.98607 -0.01562 -0.00028
22518	23 23 10 6 -149.73487 -0.24136 -0.00434
22519	23 23 10 7 459.65341 0.70453 0.01267
22520	23 23 10 8 90.21520 0.13655 0.00246
22521	23 23 10 9 -10.86630 -0.01514 -0.00027
22522	23 23 10 10 841.24528 1.13980 0.02050
22523	23 23 11 1 4.15774 0.00920 0.00017
22524	23 23 11 2 -8.32033 -0.01723 -0.00031
22525	23 23 11 3 -49.76637 -0.10177 -0.00183
22526	23 23 11 5 5.26158 0.00973 0.00017
22527	23 23 11 6 57.32127 0.08736 0.00157
22528	23 23 11 7 96.74103 0.14020 0.00252
22529	23 23 11 8 -14.32463 -0.02050 -0.00037
22530	23 23 11 9 -12.59791 -0.01660 -0.00030
22531	23 23 11 10 113.27187 0.14511 0.00261
22532	23 23 11 11 25.00321 0.03029 0.00054
22533	23 23 12 1 -71.03307 -0.14159 -0.00255
22534	23 23 12 2 13.20183 0.02461 0.00044
22535	23 23 12 3 34.23648 0.06303 0.00113
22536	23 23 12 4 -1.49114 -0.00261 -0.00005
22537	23 23 12 5 3.84599 0.00640 0.00012
22538	23 23 12 6 468.28042 0.64254 0.01156
22539	23 23 12 7 193.26397 0.25216 0.00454
22540	23 23 12 8 43.51229 0.05606 0.00101
22541	23 23 12 9 -39.10564 -0.04639 -0.00083
22542	23 23 12 10 -174.49511 -0.20126 -0.00362
22543	23 23 12 11 207.19239 0.22595 0.00406
22544	23 23 12 12 1540.12011 1.51210 0.02720
22545	23 23 13 1 3.32263 0.00390 0.00007
22546	23 23 13 2 -4.55123 -0.00500 -0.00009
22547	23 23 13 4 -18.76701 -0.01933 -0.00035
22548	23 23 13 5 14.93721 0.01466 0.00026
22549	23 23 13 6 -24.71014 -0.01999 -0.00036
22550	23 23 13 7 -37.48011 -0.02883 -0.00052
22551	23 23 13 8 -3.24420 -0.00246 -0.00004
22552	23 23 13 9 18.28511 0.01279 0.00023
22553	23 23 13 10 -105.88486 -0.07199 -0.00129
22554	23 23 13 11 -24.56461 -0.01579 -0.00028
22555	23 23 13 12 -62.17202 -0.03598 -0.00065
22556	23 23 13 13 380.39223 0.12979 0.00233
22557	23 23 14 1 13.78605 0.01122 0.00020
22558	23 23 14 2 11.34717 0.00863 0.00016
22559	23 23 14 3 -14.31277 -0.01076 -0.00019
22560	23 23 14 5 12.21733 0.00830 0.00015
22561	23 23 14 6 31.77151 0.01780 0.00032
22562	23 23 14 7 -79.67011 -0.04244 -0.00076
22563	23 23 14 8 -8.45864 -0.00445 -0.00008
22564	23 23 14 9 8.10252 0.00392 0.00007
22565	23 23 14 10 -471.76917 -0.22213 -0.00400
22566	23 23 14 11 -63.82713 -0.02841 -0.00051
22567	23 23 14 12 127.09983 0.05094 0.00092
22568	23 23 14 13 28.76946 0.00680 0.00012
22569	23 23 14 14 373.17290 0.06106 0.00110
22570	23 23 15 1 -16.91129 -0.00783 -0.00014
22571	23 23 15 2 -15.52415 -0.00672 -0.00012
22572	23 23 15 4 -7.41239 -0.00301 -0.00005
22573	23 23 15 6 -44.29832 -0.01412 -0.00025
22574	23 23 15 7 186.56238 0.05653 0.00102
22575	23 23 15 8 14.38305 0.00430 0.00008
22576	23 23 15 9 11.71041 0.00323 0.00006
22577	23 23 15 10 1014.63497 0.27178 0.00489
22578	23 23 15 11 150.32565 0.03807 0.00068
22579	23 23 15 12 -185.60467 -0.04232 -0.00076
22580	23 23 15 14 -803.86025 -0.07483 -0.00135
22581	23 23 15 15 1875.96943 0.09934 0.00179
22582	23 23 16 16 -1620.47294 -6.70196 -0.12054
22583	23 23 17 16 -7.19472 -0.02767 -0.00050
22584	23 23 17 17 -2334.06502 -8.34801 -0.15015
22585	23 23 18 16 1.41143 0.00380 0.00007
22586	23 23 18 17 33.47725 0.08384 0.00151
22587	23 23 18 18 761.43567 1.33534 0.02402
22588	23 23 19 16 26.85040 0.06798 0.00122
22589	23 23 19 17 2.41124 0.00568 0.00010
22590	23 23 19 18 380.62973 0.62749 0.01129
22591	23 23 19 19 539.25182 0.83567 0.01503
22592	23 23 20 16 -7.32082 -0.01586 -0.00029
22593	23 23 20 17 20.51289 0.04133 0.00074
22594	23 23 20 18 -328.16207 -0.46299 -0.00833
22595	23 23 20 19 -223.33693 -0.29620 -0.00533
22596	23 23 20 20 865.76764 0.98266 0.01767
22597	23 23 21 16 -46.66262 -0.07323 -0.00132
22598	23 23 21 17 8.60543 0.01256 0.00023
22599	23 23 21 18 43.26239 0.04421 0.00080
22600	23 23 21 19 85.52797 0.08216 0.00148
22601	23 23 21 20 39.62146 0.03257 0.00059
22602	23 23 21 21 1117.11835 0.66525 0.01197
22603	23 23 22 16 70.97490 0.08553 0.00154
22604	23 23 22 17 -53.84069 -0.06034 -0.00109
22605	23 23 22 18 -117.29248 -0.09204 -0.00166
22606	23 23 22 19 -43.41079 -0.03202 -0.00058
22607	23 23 22 20 -239.36780 -0.15112 -0.00272
22608	23 23 22 21 -1572.35382 -0.71901 -0.01293
22609	23 23 22 22 6240.31291 2.19124 0.03941
22610	23 23 23 16 -98.57869 -0.05539 -0.00100
22611	23 23 23 17 -71.71792 -0.03747 -0.00067
22612	23 23 23 18 -147.97257 -0.05414 -0.00097
22613	23 23 23 19 123.16776 0.04236 0.00076
22614	23 23 23 20 23.60607 0.00695 0.00012
22615	23 23 23 21 1219.97944 0.26012 0.00468
22616	23 23 23 22 2720.68776 0.44545 0.00801
22617	23 23 23 23 33348.54965 2.54584 0.04579
22618	24 15 4 4 2.89813 0.00625 0.00011 Sym.Forb.
22619	24 16 1 1 -6.43871 -0.15969 -0.00287
22620	24 16 2 2 -0.12160 -0.00264 -0.00005
22621	24 16 3 3 -0.16455 -0.00348 -0.00006
22622	24 16 5 5 0.80374 0.01391 0.00025
22623	24 16 6 6 -0.87764 -0.01032 -0.00019
22624	24 16 8 8 0.26170 0.00271 0.00005
22625	24 16 10 10 10.43056 0.08662 0.00156
22626	24 16 11 11 -1.92299 -0.01428 -0.00026
22627	24 16 12 12 56.94799 0.34268 0.00616
22628	24 16 16 16 -10.97297 -0.27815 -0.00500
22629	24 17 1 1 -0.58863 -0.01358 -0.00024
22630	24 17 2 2 -24.01845 -0.48448 -0.00871
22631	24 17 3 3 -10.66103 -0.20979 -0.00377
22632	24 17 4 4 -0.40680 -0.00721 -0.00013
22633	24 17 5 5 0.13820 0.00222 0.00004
22634	24 17 7 7 -19.43346 -0.19206 -0.00345
22635	24 17 8 8 10.40791 0.10030 0.00180
22636	24 17 10 10 -11.92288 -0.09207 -0.00166
22637	24 17 11 11 3.25419 0.02247 0.00040
22638	24 17 12 12 -3.12077 -0.01746 -0.00031
22639	24 17 15 15 13.96421 0.00421 0.00008
22640	24 17 16 16 -0.29441 -0.00694 -0.00012
22641	24 17 17 16 0.70009 0.01535 0.00028
22642	24 17 17 17 17.50101 0.35676 0.00642
22643	24 18 1 1 15.12211 0.24423 0.00439
22644	24 18 2 2 85.76518 1.21139 0.02179
22645	24 18 3 3 -180.09743 -2.48165 -0.04464
22646	24 18 4 4 -4.06742 -0.05049 -0.00091
22647	24 18 6 6 0.56922 0.00436 0.00008
22648	24 18 7 7 -16.72782 -0.11576 -0.00208
22649	24 18 8 8 -7.33408 -0.04949 -0.00089
22650	24 18 9 9 -0.80299 -0.00459 -0.00008
22651	24 18 10 10 -20.23058 -0.10940 -0.00197
22652	24 18 11 11 -3.27852 -0.01585 -0.00029
22653	24 18 12 12 -15.66931 -0.06140 -0.00110
22654	24 18 13 13 -1.91518 -0.00261 -0.00005
22655	24 18 16 16 14.53652 0.23994 0.00432
22656	24 18 17 17 140.36697 2.00365 0.03604
22657	24 18 18 16 0.87461 0.00940 0.00017
22658	24 18 18 17 30.22826 0.30214 0.00543
22659	24 18 18 18 4.82068 0.03374 0.00061
22660	24 19 1 1 -83.47582 -1.26733 -0.02279
22661	24 19 2 2 -15.26674 -0.20270 -0.00365
22662	24 19 3 3 -121.45480 -1.57323 -0.02830
22663	24 19 4 4 -2.95019 -0.03442 -0.00062
22664	24 19 5 5 1.14832 0.01216 0.00022
22665	24 19 6 6 3.11221 0.02239 0.00040
22666	24 19 7 7 -15.54883 -0.10115 -0.00182
22667	24 19 8 8 15.36033 0.09744 0.00175
22668	24 19 9 9 0.53249 0.00286 0.00005
22669	24 19 10 10 20.09580 0.10215 0.00184
22670	24 19 11 11 4.88487 0.02220 0.00040
22671	24 19 12 12 97.58977 0.35947 0.00647
22672	24 19 13 13 2.47085 0.00316 0.00006
22673	24 19 14 14 18.37334 0.01128 0.00020
22674	24 19 15 15 82.01397 0.01629 0.00029
22675	24 19 16 16 -82.04614 -1.27306 -0.02290
22676	24 19 17 17 8.77089 0.11769 0.00212
22677	24 19 18 18 29.02683 0.19098 0.00344
22678	24 19 19 16 4.87120 0.04627 0.00083
22679	24 19 19 17 4.74455 0.04191 0.00075
22680	24 19 19 18 7.72033 0.04775 0.00086
22681	24 19 19 19 43.29960 0.25175 0.00453
22682	24 20 1 1 -116.19223 -1.50967 -0.02715
22683	24 20 2 2 52.24995 0.59372 0.01068
22684	24 20 3 3 121.53102 1.34723 0.02423
22685	24 20 4 4 -2.08371 -0.02081 -0.00037
22686	24 20 5 5 3.64099 0.03300 0.00059
22687	24 20 6 6 2.74298 0.01689 0.00030
22688	24 20 7 7 15.55159 0.08658 0.00156
22689	24 20 8 8 -24.66406 -0.13390 -0.00241
22690	24 20 10 10 -22.21632 -0.09665 -0.00174
22691	24 20 11 11 -3.06450 -0.01192 -0.00021
22692	24 20 12 12 129.22117 0.40735 0.00733
22693	24 20 13 13 -3.95168 -0.00433 -0.00008
22694	24 20 16 16 -114.73837 -1.52363 -0.02740
22695	24 20 17 17 36.01256 0.41355 0.00744
22696	24 20 18 18 -41.89920 -0.23592 -0.00424
22697	24 20 19 19 21.88663 0.10890 0.00196
22698	24 20 20 16 3.34114 0.02324 0.00042
22699	24 20 20 18 -15.76628 -0.07142 -0.00128
22700	24 20 20 19 67.77255 0.28859 0.00519
22701	24 20 20 20 28.26801 0.10302 0.00185
22702	24 21 1 1 -123.21031 -1.15957 -0.02086
22703	24 21 2 2 7.53943 0.06205 0.00112
22704	24 21 4 4 7.05336 0.05102 0.00092
22705	24 21 5 5 129.08947 0.84753 0.01524
22706	24 21 6 6 6.18948 0.02760 0.00050
22707	24 21 7 7 -8.63308 -0.03481 -0.00063
22708	24 21 8 8 1.17375 0.00462 0.00008
22709	24 21 9 9 6.23153 0.02077 0.00037
22710	24 21 10 10 14.50123 0.04569 0.00082
22711	24 21 11 11 -2.84229 -0.00801 -0.00014
22712	24 21 12 12 142.99204 0.32651 0.00587
22713	24 21 13 13 -68.25693 -0.05416 -0.00097
22714	24 21 14 14 17.96347 0.00684 0.00012
22715	24 21 15 15 16.81461 0.00207 0.00004
22716	24 21 16 16 -121.24192 -1.16618 -0.02098
22717	24 21 17 17 9.65662 0.08032 0.00144
22718	24 21 18 18 2.37642 0.00969 0.00017
22719	24 21 19 19 10.61150 0.03824 0.00069
22720	24 21 20 20 25.26811 0.06670 0.00120
22721	24 21 21 16 -3.41503 -0.01246 -0.00022
22722	24 21 21 18 -2.34160 -0.00557 -0.00010
22723	24 21 21 19 11.62261 0.02597 0.00047
22724	24 21 21 20 18.63097 0.03562 0.00064
22725	24 21 21 21 -114.92188 -0.15916 -0.00286
22726	24 22 1 1 283.44246 2.04838 0.03684
22727	24 22 2 2 -186.79951 -1.18062 -0.02124
22728	24 22 3 3 -210.39339 -1.29726 -0.02333
22729	24 22 4 4 26.91071 0.14947 0.00269
22730	24 22 5 5 68.77411 0.34673 0.00624
22731	24 22 6 6 -15.72360 -0.05385 -0.00097
22732	24 22 7 7 72.37321 0.22411 0.00403
22733	24 22 8 8 15.30774 0.04622 0.00083
22734	24 22 9 9 3.40777 0.00872 0.00016
22735	24 22 10 10 24.30363 0.05881 0.00106
22736	24 22 11 11 -1.91281 -0.00414 -0.00007
22737	24 22 12 12 -324.48671 -0.56895 -0.01023
22738	24 22 13 13 -46.90270 -0.02858 -0.00051
22739	24 22 14 14 -8.38739 -0.00245 -0.00004
22740	24 22 15 15 -28.53247 -0.00270 -0.00005
22741	24 22 16 16 278.94479 2.06029 0.03706
22742	24 22 17 17 -184.33377 -1.17740 -0.02118
22743	24 22 18 18 68.06830 0.21318 0.00383
22744	24 22 20 20 -17.23631 -0.03494 -0.00063
22745	24 22 21 21 -220.01370 -0.23398 -0.00421
22746	24 22 22 16 -10.57987 -0.02277 -0.00041
22747	24 22 22 17 -6.47629 -0.01296 -0.00023
22748	24 22 22 18 -21.90910 -0.03070 -0.00055
22749	24 22 22 19 71.53884 0.09424 0.00170
22750	24 22 22 20 107.38044 0.12106 0.00218
22751	24 22 22 21 224.45602 0.18330 0.00330
22752	24 22 22 22 -528.85213 -0.33164 -0.00597
22753	24 23 1 1 -389.49174 -1.31244 -0.02361
22754	24 23 2 2 -660.25227 -1.94572 -0.03500
22755	24 23 3 3 -778.65168 -2.23859 -0.04026
22756	24 23 4 4 1963.44824 5.08484 0.09146
22757	24 23 5 5 -71.44620 -0.16795 -0.00302
22758	24 23 6 6 19.36723 0.03093 0.00056
22759	24 23 7 7 231.06384 0.33362 0.00600
22760	24 23 8 8 66.16365 0.09316 0.00168
22761	24 23 9 9 49.88439 0.05953 0.00107
22762	24 23 10 10 275.51167 0.31084 0.00559
22763	24 23 12 12 504.60525 0.41254 0.00742
22764	24 23 13 13 -998.87611 -0.28379 -0.00510
22765	24 23 14 14 98.46742 0.01342 0.00024
22766	24 23 15 15 282.97484 0.01248 0.00022
22767	24 23 16 16 -382.97755 -1.31892 -0.02372
22768	24 23 17 17 -639.38542 -1.90422 -0.03425
22769	24 23 18 18 266.76449 0.38956 0.00701
22770	24 23 19 19 142.85004 0.18434 0.00332
22771	24 23 20 20 245.44855 0.23198 0.00417
22772	24 23 21 21 104.11139 0.05163 0.00093
22773	24 23 22 22 1544.04879 0.45147 0.00812
22774	24 23 23 16 -34.33680 -0.01607 -0.00029
22775	24 23 23 17 -14.65348 -0.00638 -0.00011
22776	24 23 23 18 -39.38498 -0.01200 -0.00022
22777	24 23 23 19 328.40905 0.09406 0.00169
22778	24 23 23 20 -120.77548 -0.02960 -0.00053
22779	24 23 23 21 522.26819 0.09273 0.00167
22780	24 23 23 22 1148.36127 0.15656 0.00282
22781	24 23 23 23 7631.86767 0.48514 0.00873
22782	24 24 1 1 -137.90087 -0.38693 -0.00696
22783	24 24 2 1 1.01874 0.00267 0.00005
22784	24 24 2 2 -219.57519 -0.53881 -0.00969
22785	24 24 3 1 -1.54449 -0.00400 -0.00007
22786	24 24 3 2 22.03471 0.05341 0.00096
22787	24 24 3 3 -264.78885 -0.63389 -0.01140
22788	24 24 4 2 4.44998 0.01024 0.00018
22789	24 24 4 3 5.20380 0.01182 0.00021
22790	24 24 4 4 -8872.91517 -19.13417 -0.34415
22791	24 24 5 1 -1.36420 -0.00320 -0.00006
22792	24 24 5 3 4.08556 0.00884 0.00016
22793	24 24 5 4 -244.14068 -0.50160 -0.00902
22794	24 24 5 5 -26.93661 -0.05273 -0.00095
22795	24 24 6 1 5.23278 0.01011 0.00018
22796	24 24 6 2 2.22456 0.00402 0.00007
22797	24 24 6 3 2.26893 0.00405 0.00007
22798	24 24 6 4 4.64377 0.00786 0.00014
22799	24 24 7 1 1.13417 0.00208 0.00004
22800	24 24 7 2 -1.98725 -0.00341 -0.00006
22801	24 24 7 3 -12.87168 -0.02184 -0.00039
22802	24 24 7 4 -11.25354 -0.01812 -0.00033
22803	24 24 7 6 4.87252 0.00616 0.00011
22804	24 24 7 7 54.22440 0.06519 0.00117
22805	24 24 8 2 -10.72894 -0.01820 -0.00033
22806	24 24 8 3 -4.80055 -0.00804 -0.00014
22807	24 24 8 6 -2.00398 -0.00250 -0.00005
22808	24 24 8 7 -16.81472 -0.01996 -0.00036
22809	24 24 8 8 30.66940 0.03596 0.00065
22810	24 24 9 1 -1.31252 -0.00219 -0.00004
22811	24 24 9 2 1.49326 0.00233 0.00004
22812	24 24 9 3 2.60424 0.00402 0.00007
22813	24 24 9 4 -113.39757 -0.16599 -0.00299
22814	24 24 9 5 158.90894 0.22162 0.00399
22815	24 24 9 7 -4.24612 -0.00464 -0.00008
22816	24 24 9 8 3.21920 0.00347 0.00006
22817	24 24 9 9 -227.95488 -0.22651 -0.00407
22818	24 24 10 1 4.66594 0.00758 0.00014
22819	24 24 10 3 7.40446 0.01110 0.00020
22820	24 24 10 4 -3.53052 -0.00503 -0.00009
22821	24 24 10 5 4.12441 0.00559 0.00010
22822	24 24 10 6 2.46570 0.00276 0.00005
22823	24 24 10 7 44.97119 0.04779 0.00086
22824	24 24 10 8 -8.61970 -0.00905 -0.00016
22825	24 24 10 9 -2.22060 -0.00215 -0.00004
22826	24 24 10 10 92.57217 0.08697 0.00156
22827	24 24 11 1 2.07452 0.00318 0.00006
22828	24 24 11 3 -1.93355 -0.00274 -0.00005
22829	24 24 11 4 -2.02942 -0.00273 -0.00005
22830	24 24 11 5 2.76961 0.00355 0.00006
22831	24 24 11 7 13.98789 0.01406 0.00025
22832	24 24 11 8 -2.32980 -0.00231 -0.00004
22833	24 24 11 10 10.39649 0.00923 0.00017
22834	24 24 11 11 -19.82978 -0.01665 -0.00030
22835	24 24 12 1 -2.71023 -0.00375 -0.00007
22836	24 24 12 2 1.90762 0.00247 0.00004
22837	24 24 12 3 3.25936 0.00416 0.00007
22838	24 24 12 4 3.51853 0.00426 0.00008
22839	24 24 12 5 8.70845 0.01005 0.00018
22840	24 24 12 6 8.61010 0.00819 0.00015
22841	24 24 12 7 15.97553 0.01445 0.00026
22842	24 24 12 8 -5.48161 -0.00490 -0.00009
22843	24 24 12 9 15.06197 0.01239 0.00022
22844	24 24 12 10 -4.96684 -0.00397 -0.00007
22845	24 24 12 11 22.30164 0.01686 0.00030
22846	24 24 12 12 158.88128 0.10816 0.00195
22847	24 24 13 4 71.10072 0.05078 0.00091
22848	24 24 13 5 42.01830 0.02859 0.00051
22849	24 24 13 6 -5.58378 -0.00313 -0.00006
22850	24 24 13 8 5.83186 0.00307 0.00006
22851	24 24 13 9 1770.48179 0.85842 0.01544
22852	24 24 13 10 40.39661 0.01904 0.00034
22853	24 24 13 11 25.14931 0.01121 0.00020
22854	24 24 13 12 175.95250 0.07061 0.00127
22855	24 24 13 13 4783.99116 1.13179 0.02036
22856	24 24 14 1 6.63343 0.00374 0.00007
22857	24 24 14 4 -5.36006 -0.00265 -0.00005
22858	24 24 14 7 -11.57222 -0.00427 -0.00008
22859	24 24 14 8 6.04685 0.00221 0.00004
22860	24 24 14 9 -286.15730 -0.09608 -0.00173
22861	24 24 14 10 -62.60655 -0.02044 -0.00037
22862	24 24 14 11 -12.09183 -0.00373 -0.00007
22863	24 24 14 12 -24.23539 -0.00674 -0.00012
22864	24 24 14 13 -692.41145 -0.11344 -0.00204
22865	24 24 14 14 142.42079 0.01616 0.00029
22866	24 24 15 1 -10.31006 -0.00331 -0.00006
22867	24 24 15 2 -15.75414 -0.00473 -0.00009
22868	24 24 15 4 43.37677 0.01221 0.00022
22869	24 24 15 6 12.82707 0.00283 0.00005
22870	24 24 15 7 16.89850 0.00355 0.00006
22871	24 24 15 8 -13.47296 -0.00280 -0.00005
22872	24 24 15 9 1075.45387 0.20542 0.00369
22873	24 24 15 10 144.41968 0.02682 0.00048
22874	24 24 15 11 30.15482 0.00530 0.00010
22875	24 24 15 12 106.43507 0.01683 0.00030
22876	24 24 15 13 2589.76896 0.24137 0.00434
22877	24 24 15 14 -462.30663 -0.02984 -0.00054
22878	24 24 15 15 1700.46853 0.06244 0.00112
22879	24 24 16 16 -134.06567 -0.38446 -0.00692
22880	24 24 17 16 -0.94072 -0.00251 -0.00005
22881	24 24 17 17 -209.83415 -0.52038 -0.00936
22882	24 24 18 17 2.78910 0.00484 0.00009
22883	24 24 18 18 98.45165 0.11972 0.00215
22884	24 24 19 16 3.48109 0.00611 0.00011
22885	24 24 19 17 -1.85484 -0.00303 -0.00005
22886	24 24 19 18 30.75739 0.03516 0.00063
22887	24 24 19 19 58.25385 0.06260 0.00113
22888	24 24 20 16 -1.66093 -0.00250 -0.00004
22889	24 24 20 18 -19.71877 -0.01929 -0.00035
22890	24 24 20 19 -10.78579 -0.00992 -0.00018
22891	24 24 20 20 105.75031 0.08323 0.00150
22892	24 24 21 16 -5.77673 -0.00629 -0.00011
22893	24 24 21 19 31.14629 0.02075 0.00037
22894	24 24 21 20 45.18980 0.02576 0.00046
22895	24 24 21 21 844.54074 0.34872 0.00627
22896	24 24 22 16 13.87873 0.01160 0.00021
22897	24 24 22 17 4.85646 0.00377 0.00007
22898	24 24 22 18 9.19487 0.00500 0.00009
22899	24 24 22 19 -19.53251 -0.00999 -0.00018
22900	24 24 22 20 -101.99393 -0.04465 -0.00080
22901	24 24 22 21 372.49794 0.11811 0.00212
22902	24 24 22 22 711.72057 0.17329 0.00312
22903	24 24 23 16 -14.35993 -0.00559 -0.00010
22904	24 24 23 17 18.57021 0.00673 0.00012
22905	24 24 23 19 173.45768 0.04137 0.00074
22906	24 24 23 20 -104.38053 -0.02130 -0.00038
22907	24 24 23 21 -312.15350 -0.04615 -0.00083
22908	24 24 23 22 236.97295 0.02690 0.00048
22909	24 24 23 23 10101.88766 0.53472 0.00962
22910	24 24 24 16 -8.45566 -0.00274 -0.00005
22911	24 24 24 18 20.92626 0.00442 0.00008
22912	24 24 24 19 102.01669 0.02026 0.00036
22913	24 24 24 20 -39.75581 -0.00676 -0.00012
22914	24 24 24 21 -650.36088 -0.08006 -0.00144
22915	24 24 24 22 -622.94445 -0.05889 -0.00106
22916	24 24 24 23 -30473.57233 -1.34318 -0.02416
22917	24 24 24 24 144025.55259 5.28611 0.09508
22918
22919	Num. of 4th derivatives larger than 0.371D-04: 3205 over 17550
22920
22921	==================================================
22922	Input for POLYMODE
22923	==================================================
22924
22925	*************** cut here for POLYMODE input ***************
22926	24, 1, 24,*,*, 0,396, 5, 0
22927	SCF-CI
22928	Input generated by DiNa
22929	1, 1, 0.218009D-07 /
22930	2, 2, 0.218187D-07 /
22931	3, 3, 0.453452D-07 /
22932	4, 4, 0.208301D-06 /
22933	5, 5, 0.905805D-06 /
22934	6, 6, 0.959377D-06 /
22935	7, 7, 0.275928D-05 /
22936	8, 8, 0.750028D-05 /
22937	9, 9, 0.100237D-04 /
22938	10,10, 0.114154D-04 /
22939	11,11, 0.142836D-04 /
22940	12,12, 0.159793D-04 /
22941	13,13, 0.186859D-04 /
22942	14,14, 0.222447D-04 /
22943	15,15, 0.233935D-04 /
22944	16,16, 0.239298D-04 /
22945	17,17, 0.286127D-04 /
22946	18,18, 0.620085D-04 /
22947	19,19, 0.752606D-04 /
22948	20,20, 0.927500D-04 /
22949	21,21, 0.974525D-04 /
22950	22,22, 0.995322D-04 /
22951	23,23, 0.127414D-03 /
22952	24,24, 0.133090D-03 /
22953	1, 1, 2, -.330814D-09 /
22954	4, 4, 4, -.121821D-08 /
22955	1, 1, 5, -.602834D-09 /
22956	2, 2, 5, 0.483793D-09 /
22957	1, 3, 5, -.201297D-08 /
22958	3, 3, 5, 0.101520D-08 /
22959	4, 4, 5, -.464593D-09 /
22960	2, 5, 5, -.924844D-09 /
22961	4, 5, 5, -.424974D-08 /
22962	5, 5, 5, 0.232644D-08 /
22963	3, 4, 6, 0.623806D-09 /
22964	1, 5, 6, 0.669883D-08 /
22965	3, 5, 6, -.146002D-08 /
22966	5, 6, 6, 0.109395D-08 /
22967	1, 4, 7, -.973626D-09 /
22968	3, 4, 7, -.178574D-08 /
22969	1, 5, 7, 0.196394D-07 /
22970	3, 5, 7, -.345080D-08 /
22971	4, 6, 7, -.189608D-08 /
22972	2, 7, 7, 0.149247D-08 /
22973	4, 7, 7, -.173020D-07 /
22974	5, 7, 7, 0.227894D-08 /
22975	1, 1, 8, -.402359D-09 /
22976	2, 2, 8, 0.183904D-08 /
22977	1, 3, 8, -.573328D-09 /
22978	3, 3, 8, 0.361872D-08 /
22979	2, 4, 8, -.257337D-08 /
22980	4, 4, 8, 0.142280D-08 /
22981	2, 5, 8, -.106118D-08 /
22982	4, 5, 8, -.240634D-08 /
22983	5, 5, 8, -.183055D-08 /
22984	1, 6, 8, -.634985D-09 /
22985	3, 6, 8, -.869134D-08 /
22986	6, 6, 8, 0.839629D-08 /
22987	1, 7, 8, 0.877323D-08 /
22988	3, 7, 8, -.249043D-08 /
22989	6, 7, 8, -.583475D-08 /
22990	7, 7, 8, -.679204D-08 /
22991	2, 8, 8, 0.165037D-08 /
22992	4, 8, 8, -.278097D-08 /
22993	5, 8, 8, -.679378D-08 /
22994	8, 8, 8, 0.600333D-07 /
22995	1, 2, 9, -.151713D-08 /
22996	2, 3, 9, -.424774D-08 /
22997	1, 4, 9, 0.874919D-09 /
22998	3, 4, 9, 0.240174D-08 /
22999	1, 5, 9, 0.102527D-08 /
23000	2, 6, 9, -.226342D-07 /
23001	4, 6, 9, 0.163827D-07 /
23002	5, 6, 9, 0.591179D-08 /
23003	2, 7, 9, 0.851965D-08 /
23004	4, 7, 9, -.113848D-07 /
23005	5, 7, 9, -.444980D-08 /
23006	1, 8, 9, 0.186664D-08 /
23007	3, 8, 9, 0.448644D-08 /
23008	6, 8, 9, 0.525896D-08 /
23009	7, 8, 9, -.796742D-09 /
23010	2, 9, 9, 0.251351D-09 /
23011	5, 9, 9, -.724700D-09 /
23012	8, 9, 9, 0.291298D-08 /
23013	1, 1,10, -.199821D-08 /
23014	2, 2,10, -.144327D-07 /
23015	1, 3,10, -.252738D-08 /
23016	3, 3,10, -.458626D-09 /
23017	2, 4,10, 0.229117D-07 /
23018	4, 4,10, -.907750D-08 /
23019	2, 5,10, 0.666702D-08 /
23020	4, 5,10, -.556518D-08 /
23021	5, 5,10, -.143859D-08 /
23022	3, 6,10, -.503969D-09 /
23023	6, 6,10, 0.107203D-07 /
23024	3, 7,10, -.658764D-09 /
23025	6, 7,10, -.109622D-07 /
23026	7, 7,10, -.315058D-08 /
23027	4, 8,10, 0.102724D-08 /
23028	5, 8,10, -.361404D-08 /
23029	8, 8,10, 0.558483D-07 /
23030	1, 9,10, -.918462D-09 /
23031	3, 9,10, -.160460D-08 /
23032	6, 9,10, -.484944D-08 /
23033	7, 9,10, -.112459D-08 /
23034	9, 9,10, 0.435907D-07 /
23035	5,10,10, 0.188451D-08 /
23036	8,10,10, -.575352D-07 /
23037	10,10,10, 0.876734D-07 /
23038	1, 1,11, -.151795D-08 /
23039	2, 2,11, 0.208588D-08 /
23040	1, 3,11, -.101059D-07 /
23041	3, 3,11, -.259519D-08 /
23042	2, 4,11, -.307992D-08 /
23043	4, 4,11, 0.298871D-09 /
23044	4, 5,11, 0.516641D-09 /
23045	5, 5,11, 0.143894D-08 /
23046	1, 6,11, -.350654D-08 /
23047	3, 6,11, -.413175D-08 /
23048	6, 6,11, -.225641D-07 /
23049	1, 7,11, 0.374074D-08 /
23050	3, 7,11, -.465673D-08 /
23051	6, 7,11, 0.151538D-07 /
23052	7, 7,11, 0.184280D-08 /
23053	2, 8,11, 0.220940D-08 /
23054	5, 8,11, 0.828227D-08 /
23055	8, 8,11, -.127944D-06 /
23056	1, 9,11, 0.168587D-08 /
23057	3, 9,11, 0.140870D-08 /
23058	6, 9,11, 0.447662D-07 /
23059	7, 9,11, -.142208D-07 /
23060	9, 9,11, -.258312D-07 /
23061	2,10,11, -.366692D-08 /
23062	4,10,11, 0.154070D-08 /
23063	5,10,11, 0.125606D-08 /
23064	8,10,11, -.669463D-08 /
23065	10,10,11, -.135478D-07 /
23066	4,11,11, -.561174D-09 /
23067	5,11,11, -.377876D-09 /
23068	8,11,11, 0.491625D-07 /
23069	10,11,11, 0.751168D-07 /
23070	11,11,11, -.129111D-07 /
23071	1, 1,12, -.401626D-08 /
23072	2, 2,12, -.372147D-09 /
23073	1, 3,12, -.363505D-07 /
23074	3, 3,12, 0.882555D-08 /
23075	4, 5,12, 0.211885D-07 /
23076	5, 5,12, -.924708D-08 /
23077	1, 6,12, 0.707567D-07 /
23078	3, 6,12, -.179497D-07 /
23079	6, 6,12, -.352452D-08 /
23080	1, 7,12, 0.159975D-06 /
23081	3, 7,12, -.463022D-07 /
23082	7, 7,12, -.899910D-08 /
23083	2, 8,12, -.117156D-08 /
23084	4, 8,12, 0.635297D-08 /
23085	5, 8,12, 0.293580D-08 /
23086	8, 8,12, -.655962D-08 /
23087	1, 9,12, 0.630797D-08 /
23088	6, 9,12, -.868834D-09 /
23089	7, 9,12, 0.114188D-08 /
23090	2,10,12, 0.165715D-08 /
23091	4,10,12, -.536789D-09 /
23092	5,10,12, 0.379189D-08 /
23093	8,10,12, -.100486D-08 /
23094	10,10,12, -.160584D-08 /
23095	2,11,12, -.675316D-09 /
23096	4,11,12, 0.831382D-09 /
23097	5,11,12, -.207792D-08 /
23098	8,11,12, 0.826252D-08 /
23099	10,11,12, -.355609D-08 /
23100	11,11,12, -.501018D-08 /
23101	4,12,12, -.574096D-08 /
23102	5,12,12, 0.180856D-07 /
23103	8,12,12, 0.290066D-08 /
23104	11,12,12, 0.303696D-09 /
23105	12,12,12, 0.547919D-08 /
23106	1, 2,13, 0.859405D-08 /
23107	2, 3,13, 0.364817D-07 /
23108	1, 4,13, -.704398D-08 /
23109	3, 4,13, -.285980D-07 /
23110	1, 5,13, -.205290D-08 /
23111	3, 5,13, -.103817D-07 /
23112	2, 6,13, -.188470D-07 /
23113	4, 6,13, 0.154904D-07 /
23114	5, 6,13, 0.644071D-08 /
23115	2, 7,13, 0.148626D-07 /
23116	4, 7,13, -.145632D-07 /
23117	5, 7,13, -.633540D-08 /
23118	1, 8,13, 0.750595D-08 /
23119	3, 8,13, 0.136883D-07 /
23120	6, 8,13, -.299222D-07 /
23121	7, 8,13, 0.168167D-07 /
23122	4, 9,13, 0.125189D-08 /
23123	5, 9,13, -.442835D-08 /
23124	8, 9,13, 0.677365D-07 /
23125	1,10,13, -.329751D-08 /
23126	3,10,13, -.927717D-09 /
23127	6,10,13, 0.229436D-07 /
23128	7,10,13, -.127858D-07 /
23129	9,10,13, 0.140844D-07 /
23130	1,11,13, -.146061D-08 /
23131	3,11,13, -.100594D-07 /
23132	6,11,13, 0.520324D-07 /
23133	7,11,13, -.243851D-07 /
23134	9,11,13, -.283433D-07 /
23135	1,12,13, 0.181068D-08 /
23136	6,12,13, -.162046D-08 /
23137	7,12,13, 0.200221D-08 /
23138	9,12,13, 0.145459D-08 /
23139	2,13,13, 0.281264D-09 /
23140	4,13,13, 0.436608D-09 /
23141	5,13,13, -.148282D-08 /
23142	8,13,13, 0.334885D-07 /
23143	10,13,13, 0.740122D-07 /
23144	11,13,13, -.256170D-07 /
23145	12,13,13, -.135359D-08 /
23146	1, 1,14, 0.220923D-08 /
23147	2, 2,14, -.383882D-08 /
23148	1, 3,14, 0.179602D-07 /
23149	3, 3,14, 0.366262D-07 /
23150	2, 4,14, 0.574722D-08 /
23151	4, 4,14, -.292828D-08 /
23152	2, 5,14, 0.332940D-08 /
23153	4, 5,14, -.193836D-08 /
23154	5, 5,14, 0.423187D-08 /
23155	1, 6,14, 0.132505D-07 /
23156	3, 6,14, 0.489371D-07 /
23157	6, 6,14, 0.218236D-07 /
23158	1, 7,14, -.148594D-08 /
23159	3, 7,14, -.608493D-08 /
23160	6, 7,14, 0.268067D-08 /
23161	7, 7,14, 0.105357D-07 /
23162	2, 8,14, -.808445D-08 /
23163	4, 8,14, 0.667217D-08 /
23164	5, 8,14, 0.161985D-08 /
23165	8, 8,14, 0.822545D-08 /
23166	1, 9,14, -.104855D-08 /
23167	3, 9,14, -.754357D-08 /
23168	6, 9,14, -.334970D-08 /
23169	7, 9,14, -.724058D-09 /
23170	9, 9,14, 0.321658D-07 /
23171	2,10,14, -.311126D-08 /
23172	4,10,14, 0.206196D-08 /
23173	8,10,14, 0.156233D-07 /
23174	10,10,14, -.454327D-07 /
23175	2,11,14, -.803005D-08 /
23176	4,11,14, 0.817869D-08 /
23177	8,11,14, 0.148139D-07 /
23178	10,11,14, 0.226279D-07 /
23179	11,11,14, 0.370072D-07 /
23180	4,12,14, -.781506D-09 /
23181	5,12,14, -.137052D-07 /
23182	8,12,14, -.197344D-08 /
23183	10,12,14, 0.793474D-09 /
23184	11,12,14, -.782897D-09 /
23185	12,12,14, 0.349527D-08 /
23186	3,13,14, 0.908028D-09 /
23187	6,13,14, -.490706D-08 /
23188	7,13,14, 0.508629D-08 /
23189	9,13,14, -.841265D-07 /
23190	13,13,14, 0.265941D-07 /
23191	5,14,14, 0.115039D-08 /
23192	8,14,14, -.149129D-07 /
23193	10,14,14, 0.615802D-07 /
23194	11,14,14, -.663110D-08 /
23195	12,14,14, -.195141D-08 /
23196	14,14,14, -.312134D-07 /
23197	1, 1,15, 0.341811D-08 /
23198	2, 2,15, -.401234D-08 /
23199	1, 3,15, 0.250554D-08 /
23200	3, 3,15, -.743386D-08 /
23201	2, 4,15, 0.669800D-08 /
23202	4, 4,15, -.215302D-08 /
23203	2, 5,15, 0.175955D-08 /
23204	4, 5,15, -.195964D-08 /
23205	5, 5,15, -.313274D-08 /
23206	3, 6,15, -.110992D-07 /
23207	6, 6,15, -.535217D-08 /
23208	1, 7,15, 0.251538D-08 /
23209	3, 7,15, 0.850915D-08 /
23210	6, 7,15, 0.651388D-09 /
23211	7, 7,15, -.504819D-08 /
23212	2, 8,15, -.828476D-08 /
23213	4, 8,15, 0.634425D-08 /
23214	5, 8,15, 0.198253D-08 /
23215	8, 8,15, 0.765847D-08 /
23216	1, 9,15, -.131905D-07 /
23217	3, 9,15, -.205308D-07 /
23218	6, 9,15, -.448513D-08 /
23219	7, 9,15, -.659508D-08 /
23220	9, 9,15, 0.426260D-07 /
23221	2,10,15, -.279143D-08 /
23222	4,10,15, 0.248596D-08 /
23223	5,10,15, 0.271173D-08 /
23224	8,10,15, -.190250D-07 /
23225	10,10,15, -.134206D-08 /
23226	2,11,15, -.133959D-07 /
23227	4,11,15, 0.106315D-07 /
23228	5,11,15, 0.676148D-08 /
23229	8,11,15, -.339929D-07 /
23230	10,11,15, -.809879D-07 /
23231	11,11,15, -.524076D-07 /
23232	2,12,15, 0.816760D-09 /
23233	5,12,15, 0.109263D-07 /
23234	10,12,15, 0.117560D-08 /
23235	11,12,15, 0.180482D-08 /
23236	12,12,15, -.260647D-08 /
23237	1,13,15, 0.217020D-08 /
23238	3,13,15, -.562060D-09 /
23239	6,13,15, -.104734D-07 /
23240	7,13,15, 0.519071D-08 /
23241	9,13,15, -.555502D-07 /
23242	13,13,15, 0.314145D-07 /
23243	2,14,15, 0.216561D-08 /
23244	4,14,15, -.294194D-08 /
23245	5,14,15, -.267932D-08 /
23246	8,14,15, 0.263194D-07 /
23247	10,14,15, -.264714D-07 /
23248	11,14,15, 0.138102D-07 /
23249	12,14,15, 0.262880D-08 /
23250	14,14,15, 0.193638D-07 /
23251	5,15,15, 0.635768D-09 /
23252	8,15,15, 0.417245D-08 /
23253	10,15,15, 0.103066D-07 /
23254	11,15,15, -.205691D-07 /
23255	12,15,15, -.114812D-08 /
23256	14,15,15, -.476627D-07 /
23257	15,15,15, -.272529D-07 /
23258	1, 2,16, -.490048D-08 /
23259	2, 3,16, -.296807D-07 /
23260	1, 4,16, 0.298013D-08 /
23261	3, 4,16, 0.235652D-07 /
23262	3, 5,16, 0.777583D-08 /
23263	2, 6,16, -.115583D-07 /
23264	4, 6,16, 0.879297D-08 /
23265	5, 6,16, 0.118195D-08 /
23266	2, 7,16, 0.231128D-08 /
23267	5, 7,16, -.331370D-08 /
23268	1, 8,16, -.125534D-08 /
23269	3, 8,16, -.154635D-07 /
23270	6, 8,16, -.182866D-08 /
23271	7, 8,16, 0.137184D-08 /
23272	2, 9,16, -.192269D-07 /
23273	4, 9,16, 0.142866D-07 /
23274	5, 9,16, 0.924574D-08 /
23275	8, 9,16, -.649443D-07 /
23276	1,10,16, 0.997687D-09 /
23277	3,10,16, -.576049D-08 /
23278	6,10,16, -.132956D-07 /
23279	7,10,16, 0.649036D-08 /
23280	9,10,16, 0.106702D-07 /
23281	1,11,16, 0.336276D-08 /
23282	3,11,16, -.631697D-08 /
23283	6,11,16, -.117309D-07 /
23284	7,11,16, 0.117272D-07 /
23285	9,11,16, -.103092D-06 /
23286	3,12,16, 0.251387D-08 /
23287	6,12,16, 0.405504D-08 /
23288	7,12,16, 0.340635D-08 /
23289	9,12,16, 0.903656D-09 /
23290	2,13,16, 0.651808D-08 /
23291	4,13,16, -.396676D-08 /
23292	5,13,16, -.313035D-08 /
23293	8,13,16, 0.175994D-07 /
23294	10,13,16, -.272915D-07 /
23295	11,13,16, 0.102754D-06 /
23296	12,13,16, -.186033D-08 /
23297	1,14,16, 0.183359D-08 /
23298	6,14,16, -.820556D-08 /
23299	9,14,16, -.135388D-07 /
23300	13,14,16, 0.165049D-07 /
23301	3,15,16, 0.555156D-08 /
23302	6,15,16, 0.214329D-07 /
23303	7,15,16, -.701303D-08 /
23304	9,15,16, -.329471D-08 /
23305	13,15,16, 0.582415D-07 /
23306	4,16,16, 0.239784D-09 /
23307	5,16,16, 0.185992D-08 /
23308	8,16,16, -.650799D-08 /
23309	10,16,16, 0.194259D-07 /
23310	11,16,16, 0.127859D-07 /
23311	12,16,16, -.439727D-08 /
23312	14,16,16, -.836629D-08 /
23313	15,16,16, 0.112600D-06 /
23314	1, 1,17, -.386902D-08 /
23315	2, 2,17, 0.520979D-08 /
23316	1, 3,17, -.169631D-07 /
23317	3, 3,17, -.226468D-07 /
23318	2, 4,17, -.885308D-08 /
23319	4, 4,17, 0.392551D-08 /
23320	2, 5,17, -.971195D-09 /
23321	1, 6,17, 0.183156D-07 /
23322	3, 6,17, 0.509465D-07 /
23323	6, 6,17, -.507077D-07 /
23324	1, 7,17, -.126464D-07 /
23325	3, 7,17, -.350501D-07 /
23326	6, 7,17, 0.561375D-07 /
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23328	2, 8,17, -.576648D-07 /
23329	4, 8,17, 0.470042D-07 /
23330	5, 8,17, 0.579179D-08 /
23331	8, 8,17, 0.167786D-06 /
23332	1, 9,17, -.118326D-07 /
23333	3, 9,17, -.288838D-07 /
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23337	2,10,17, -.104898D-07 /
23338	4,10,17, 0.795369D-08 /
23339	5,10,17, 0.262329D-08 /
23340	8,10,17, -.215612D-07 /
23341	10,10,17, 0.281587D-07 /
23342	2,11,17, 0.156319D-07 /
23343	4,11,17, -.122756D-07 /
23344	5,11,17, -.191777D-08 /
23345	8,11,17, -.850683D-07 /
23346	10,11,17, 0.701381D-08 /
23347	11,11,17, 0.180298D-07 /
23348	2,12,17, 0.211539D-08 /
23349	4,12,17, -.511261D-09 /
23350	5,12,17, -.831558D-09 /
23351	8,12,17, -.152908D-07 /
23352	10,12,17, 0.898570D-09 /
23353	11,12,17, 0.337647D-08 /
23354	12,12,17, 0.201199D-08 /
23355	1,13,17, -.521537D-08 /
23356	3,13,17, -.959172D-08 /
23357	7,13,17, 0.411698D-08 /
23358	9,13,17, -.102345D-06 /
23359	13,13,17, -.747146D-07 /
23360	2,14,17, 0.962931D-09 /
23361	4,14,17, -.553338D-09 /
23362	5,14,17, -.645511D-09 /
23363	8,14,17, 0.105739D-07 /
23364	10,14,17, -.419868D-08 /
23365	11,14,17, -.171505D-08 /
23366	14,14,17, 0.917865D-08 /
23367	2,15,17, 0.842767D-09 /
23368	4,15,17, -.514678D-09 /
23369	8,15,17, -.120511D-08 /
23370	10,15,17, 0.952720D-08 /
23371	11,15,17, -.175778D-07 /
23372	14,15,17, -.273580D-08 /
23373	15,15,17, 0.317396D-08 /
23374	3,16,17, 0.793430D-09 /
23375	6,16,17, -.381911D-08 /
23376	7,16,17, 0.112559D-08 /
23377	9,16,17, 0.206588D-07 /
23378	13,16,17, 0.191699D-07 /
23379	16,16,17, -.308936D-08 /
23380	4,17,17, 0.856116D-09 /
23381	5,17,17, -.381077D-09 /
23382	8,17,17, 0.153235D-08 /
23383	10,17,17, 0.425074D-07 /
23384	11,17,17, -.300175D-07 /
23385	12,17,17, 0.656047D-09 /
23386	14,17,17, 0.783220D-08 /
23387	15,17,17, 0.311555D-08 /
23388	17,17,17, 0.681183D-07 /
23389	1, 1,18, 0.148237D-07 /
23390	2, 2,18, 0.158987D-07 /
23391	1, 3,18, 0.381720D-08 /
23392	3, 3,18, 0.231325D-07 /
23393	2, 4,18, -.147595D-07 /
23394	2, 5,18, 0.116062D-06 /
23395	4, 5,18, -.537937D-07 /
23396	5, 5,18, 0.261374D-06 /
23397	1, 6,18, -.269042D-07 /
23398	3, 6,18, -.111218D-06 /
23399	6, 6,18, 0.988411D-07 /
23400	1, 7,18, -.465140D-07 /
23401	3, 7,18, -.197963D-06 /
23402	6, 7,18, 0.412060D-06 /
23403	7, 7,18, 0.531493D-06 /
23404	2, 8,18, -.465095D-08 /
23405	5, 8,18, 0.139584D-07 /
23406	8, 8,18, 0.324819D-07 /
23407	6, 9,18, 0.146538D-07 /
23408	7, 9,18, 0.536310D-07 /
23409	9, 9,18, 0.867299D-09 /
23410	2,10,18, -.231851D-08 /
23411	4,10,18, -.189196D-08 /
23412	5,10,18, -.527614D-08 /
23413	8,10,18, -.524972D-08 /
23414	10,10,18, 0.787762D-09 /
23415	2,11,18, -.528297D-08 /
23416	4,11,18, 0.774707D-08 /
23417	5,11,18, -.808869D-08 /
23418	8,11,18, -.313086D-07 /
23419	10,11,18, -.597268D-08 /
23420	11,11,18, 0.159508D-08 /
23421	2,12,18, -.110622D-06 /
23422	4,12,18, 0.447330D-07 /
23423	5,12,18, -.552481D-06 /
23424	8,12,18, -.312485D-07 /
23425	10,12,18, 0.170686D-08 /
23426	11,12,18, 0.327585D-08 /
23427	12,12,18, 0.161240D-06 /
23428	3,13,18, -.177474D-08 /
23429	6,13,18, -.361796D-08 /
23430	7,13,18, 0.208065D-07 /
23431	9,13,18, 0.292355D-08 /
23432	13,13,18, -.183234D-08 /
23433	4,14,18, 0.103361D-07 /
23434	5,14,18, -.269622D-08 /
23435	8,14,18, 0.431602D-08 /
23436	10,14,18, -.258039D-08 /
23437	11,14,18, -.111226D-07 /
23438	12,14,18, 0.423822D-08 /
23439	14,14,18, 0.130912D-08 /
23440	2,15,18, -.642886D-09 /
23441	4,15,18, -.629984D-08 /
23442	10,15,18, 0.179207D-08 /
23443	11,15,18, -.721964D-09 /
23444	12,15,18, 0.665611D-09 /
23445	14,15,18, 0.374448D-08 /
23446	15,15,18, -.914873D-09 /
23447	1,16,18, 0.715541D-09 /
23448	6,16,18, -.751115D-09 /
23449	7,16,18, -.897550D-08 /
23450	9,16,18, 0.555112D-08 /
23451	13,16,18, -.834070D-08 /
23452	16,16,18, -.119311D-08 /
23453	2,17,18, 0.915437D-09 /
23454	4,17,18, -.222368D-08 /
23455	5,17,18, 0.646346D-08 /
23456	8,17,18, 0.135650D-07 /
23457	10,17,18, 0.112726D-08 /
23458	11,17,18, -.793127D-08 /
23459	12,17,18, -.699579D-08 /
23460	15,17,18, -.813083D-09 /
23461	2,18,18, -.977860D-08 /
23462	4,18,18, 0.935099D-07 /
23463	5,18,18, -.305197D-07 /
23464	8,18,18, 0.443015D-07 /
23465	10,18,18, 0.286042D-07 /
23466	11,18,18, -.413528D-07 /
23467	12,18,18, 0.276049D-07 /
23468	14,18,18, -.851252D-07 /
23469	15,18,18, 0.569941D-07 /
23470	17,18,18, 0.227362D-07 /
23471	18,18,18, -.157164D-05 /
23472	1, 1,19, 0.615849D-06 /
23473	2, 2,19, 0.180151D-07 /
23474	1, 3,19, -.325354D-06 /
23475	3, 3,19, 0.425952D-07 /
23476	2, 4,19, -.166650D-07 /
23477	4, 4,19, 0.390946D-08 /
23478	2, 5,19, 0.164807D-06 /
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23480	5, 5,19, 0.375042D-06 /
23481	1, 6,19, -.125902D-07 /
23482	3, 6,19, 0.764334D-08 /
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23485	3, 7,19, 0.953889D-08 /
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23488	2, 8,19, 0.104721D-07 /
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23490	5, 8,19, 0.450319D-07 /
23491	1, 9,19, 0.696695D-09 /
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23493	2,10,19, 0.172515D-08 /
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23495	5,10,19, 0.741608D-08 /
23496	8,10,19, 0.571765D-09 /
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23499	5,11,19, 0.152646D-07 /
23500	8,11,19, 0.192655D-08 /
23501	10,11,19, 0.544400D-09 /
23502	11,11,19, 0.444001D-09 /
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23505	5,12,19, 0.520038D-06 /
23506	8,12,19, 0.233012D-07 /
23507	10,12,19, 0.313990D-08 /
23508	11,12,19, 0.709094D-08 /
23509	12,12,19, 0.866041D-07 /
23510	1,13,19, 0.162656D-08 /
23511	3,13,19, -.773173D-09 /
23512	7,13,19, -.652535D-09 /
23513	11,14,19, 0.585084D-09 /
23514	12,14,19, 0.154424D-08 /
23515	2,15,19, 0.972737D-09 /
23516	5,15,19, 0.233578D-08 /
23517	12,15,19, -.106252D-08 /
23518	15,15,19, 0.421373D-09 /
23519	1,16,19, 0.269477D-08 /
23520	3,16,19, -.112163D-08 /
23521	13,16,19, 0.502046D-09 /
23522	5,17,19, -.937508D-09 /
23523	2,18,19, 0.916385D-09 /
23524	4,18,19, -.529146D-08 /
23525	5,18,19, 0.164905D-07 /
23526	8,18,19, 0.300769D-08 /
23527	11,18,19, 0.567266D-08 /
23528	12,18,19, 0.126603D-06 /
23529	14,18,19, 0.451308D-08 /
23530	15,18,19, -.251763D-08 /
23531	17,18,19, -.177838D-08 /
23532	18,18,19, 0.123192D-06 /
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23534	4,19,19, 0.117847D-08 /
23535	5,19,19, -.278337D-08 /
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23537	10,19,19, -.658225D-09 /
23538	11,19,19, -.172050D-08 /
23539	12,19,19, -.722317D-07 /
23540	15,19,19, -.302926D-08 /
23541	17,19,19, 0.925666D-09 /
23542	18,19,19, -.134826D-06 /
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23544	1, 1,20, 0.247235D-07 /
23545	2, 2,20, 0.351903D-07 /
23546	1, 3,20, 0.177729D-06 /
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23550	2, 5,20, -.213748D-07 /
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23560	2, 8,20, 0.951588D-07 /
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23564	1, 9,20, -.826706D-07 /
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23566	6, 9,20, -.837998D-07 /
23567	7, 9,20, -.303902D-07 /
23568	9, 9,20, 0.175374D-06 /
23569	2,10,20, 0.449020D-07 /
23570	4,10,20, -.376451D-07 /
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23575	4,11,20, -.172518D-06 /
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23577	8,11,20, 0.307018D-06 /
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23579	11,11,20, 0.347865D-06 /
23580	2,12,20, -.861293D-08 /
23581	4,12,20, 0.746361D-08 /
23582	5,12,20, -.407469D-08 /
23583	8,12,20, -.916567D-08 /
23584	10,12,20, -.555061D-08 /
23585	11,12,20, -.225152D-07 /
23586	12,12,20, 0.269218D-08 /
23587	1,13,20, 0.758685D-07 /
23588	3,13,20, 0.203942D-06 /
23589	6,13,20, 0.105970D-06 /
23590	7,13,20, 0.182215D-07 /
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23595	5,14,20, -.306936D-07 /
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23599	12,14,20, -.804207D-08 /
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23601	2,15,20, -.970215D-07 /
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23610	1,16,20, 0.877172D-07 /
23611	3,16,20, 0.330182D-06 /
23612	6,16,20, 0.178827D-06 /
23613	7,16,20, 0.166367D-08 /
23614	9,16,20, -.167283D-06 /
23615	13,16,20, 0.253020D-06 /
23616	16,16,20, 0.186666D-06 /
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23618	4,17,20, -.991678D-08 /
23619	5,17,20, -.427031D-08 /
23620	8,17,20, 0.213030D-07 /
23621	10,17,20, 0.161603D-07 /
23622	11,17,20, 0.295228D-07 /
23623	12,17,20, -.113907D-08 /
23624	14,17,20, -.151416D-07 /
23625	15,17,20, 0.728207D-09 /
23626	17,17,20, 0.375536D-08 /
23627	2,18,20, -.215689D-08 /
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23629	5,18,20, 0.520132D-08 /
23630	8,18,20, -.114337D-07 /
23631	10,18,20, 0.140204D-07 /
23632	11,18,20, -.878935D-08 /
23633	12,18,20, -.580601D-08 /
23634	14,18,20, -.204828D-07 /
23635	15,18,20, 0.161860D-07 /
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23637	8,19,20, 0.567261D-09 /
23638	12,19,20, 0.285670D-08 /
23639	14,19,20, 0.557001D-09 /
23640	18,19,20, 0.342873D-08 /
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23650	15,20,20, -.186655D-06 /
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23652	18,20,20, 0.918477D-07 /
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23660	4, 4,21, 0.102480D-08 /
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23664	1, 6,21, 0.548548D-07 /
23665	3, 6,21, 0.297823D-06 /
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23675	3, 9,21, 0.235785D-06 /
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23680	4,10,21, -.127075D-07 /
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23685	4,11,21, -.247657D-07 /
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23688	10,11,21, 0.131596D-06 /
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23699	6,13,21, -.224337D-06 /
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23705	5,14,21, 0.509001D-07 /
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23710	14,14,21, 0.248703D-06 /
23711	2,15,21, 0.106895D-06 /
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23713	5,15,21, -.360525D-07 /
23714	8,15,21, 0.181596D-06 /
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23718	14,15,21, 0.139365D-06 /
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23721	3,16,21, -.556451D-06 /
23722	6,16,21, -.321689D-06 /
23723	7,16,21, -.654067D-08 /
23724	9,16,21, 0.356772D-06 /
23725	13,16,21, -.217072D-06 /
23726	16,16,21, 0.428777D-07 /
23727	2,17,21, 0.106054D-07 /
23728	4,17,21, -.819040D-08 /
23729	5,17,21, -.305639D-08 /
23730	8,17,21, -.271035D-08 /
23731	10,17,21, 0.207232D-07 /
23732	11,17,21, 0.459801D-07 /
23733	12,17,21, -.780861D-09 /
23734	14,17,21, -.613627D-07 /
23735	15,17,21, 0.406142D-07 /
23736	17,17,21, 0.233738D-08 /
23737	2,18,21, 0.828770D-09 /
23738	4,18,21, -.165704D-08 /
23739	5,18,21, -.174293D-08 /
23740	8,18,21, 0.456135D-08 /
23741	10,18,21, 0.269139D-08 /
23742	11,18,21, 0.774127D-08 /
23743	12,18,21, 0.622515D-09 /
23744	14,18,21, -.673078D-08 /
23745	15,18,21, -.416000D-08 /
23746	17,18,21, -.110843D-08 /
23747	18,18,21, -.999351D-08 /
23748	14,19,21, 0.485662D-09 /
23749	18,19,21, 0.726215D-09 /
23750	19,19,21, 0.385022D-08 /
23751	2,20,21, 0.259235D-08 /
23752	4,20,21, 0.570728D-08 /
23753	5,20,21, -.624794D-08 /
23754	8,20,21, -.266494D-07 /
23755	10,20,21, 0.989056D-07 /
23756	11,20,21, 0.648397D-07 /
23757	12,20,21, 0.607524D-08 /
23758	14,20,21, -.211792D-06 /
23759	15,20,21, 0.385564D-06 /
23760	17,20,21, -.520071D-08 /
23761	18,20,21, -.393489D-07 /
23762	19,20,21, -.141440D-08 /
23763	20,20,21, 0.180137D-05 /
23764	4,21,21, -.419871D-08 /
23765	5,21,21, -.209860D-08 /
23766	8,21,21, 0.435338D-07 /
23767	10,21,21, -.689733D-07 /
23768	11,21,21, -.732187D-08 /
23769	12,21,21, 0.896413D-09 /
23770	14,21,21, 0.104317D-06 /
23771	15,21,21, -.217704D-06 /
23772	17,21,21, 0.172267D-07 /
23773	18,21,21, 0.600700D-07 /
23774	19,21,21, -.642101D-08 /
23775	20,21,21, -.256124D-05 /
23776	21,21,21, -.122369D-05 /
23777	1, 2,22, -.312718D-07 /
23778	2, 3,22, -.729159D-07 /
23779	1, 4,22, 0.238559D-07 /
23780	3, 4,22, 0.576523D-07 /
23781	1, 5,22, 0.100105D-07 /
23782	3, 5,22, 0.246075D-07 /
23783	2, 6,22, -.334664D-07 /
23784	4, 6,22, 0.275454D-07 /
23785	5, 6,22, 0.108323D-07 /
23786	2, 7,22, -.729705D-08 /
23787	4, 7,22, 0.556790D-08 /
23788	5, 7,22, 0.645298D-09 /
23789	1, 8,22, -.399601D-07 /
23790	3, 8,22, -.116679D-06 /
23791	6, 8,22, -.731797D-07 /
23792	2, 9,22, 0.961276D-07 /
23793	4, 9,22, -.749802D-07 /
23794	5, 9,22, -.300818D-07 /
23795	8, 9,22, 0.972466D-07 /
23796	1,10,22, -.333921D-07 /
23797	3,10,22, -.820874D-07 /
23798	6,10,22, -.573664D-07 /
23799	7,10,22, -.192888D-08 /
23800	9,10,22, 0.159122D-06 /
23801	1,11,22, -.135334D-06 /
23802	3,11,22, -.408537D-06 /
23803	6,11,22, -.224396D-06 /
23804	7,11,22, -.727523D-08 /
23805	9,11,22, 0.233642D-06 /
23806	1,12,22, 0.579692D-08 /
23807	3,12,22, 0.188906D-07 /
23808	6,12,22, 0.109812D-07 /
23809	7,12,22, 0.265234D-08 /
23810	9,12,22, -.767309D-08 /
23811	2,13,22, -.511697D-07 /
23812	4,13,22, 0.390965D-07 /
23813	5,13,22, 0.145410D-07 /
23814	8,13,22, -.538965D-08 /
23815	10,13,22, -.897814D-07 /
23816	11,13,22, -.433109D-07 /
23817	12,13,22, -.734767D-09 /
23818	1,14,22, 0.422513D-07 /
23819	3,14,22, -.144654D-06 /
23820	6,14,22, -.157594D-06 /
23821	7,14,22, 0.934887D-07 /
23822	9,14,22, -.690231D-06 /
23823	13,14,22, 0.445981D-06 /
23824	1,15,22, -.152648D-06 /
23825	3,15,22, -.704465D-06 /
23826	6,15,22, -.471979D-06 /
23827	7,15,22, 0.750674D-07 /
23828	9,15,22, -.203401D-06 /
23829	13,15,22, 0.238025D-06 /
23830	2,16,22, 0.115840D-06 /
23831	4,16,22, -.918954D-07 /
23832	5,16,22, -.375796D-07 /
23833	8,16,22, 0.152600D-06 /
23834	10,16,22, 0.159130D-06 /
23835	11,16,22, 0.428565D-06 /
23836	12,16,22, -.185617D-07 /
23837	14,16,22, -.191145D-06 /
23838	15,16,22, 0.276651D-06 /
23839	1,17,22, -.980456D-08 /
23840	3,17,22, -.528656D-08 /
23841	6,17,22, -.172750D-07 /
23842	7,17,22, 0.271445D-08 /
23843	9,17,22, 0.404374D-07 /
23844	13,17,22, -.494538D-07 /
23845	16,17,22, 0.523602D-07 /
23846	1,18,22, -.702027D-09 /
23847	6,18,22, 0.139190D-08 /
23848	9,18,22, 0.647375D-08 /
23849	13,18,22, -.724135D-09 /
23850	16,18,22, 0.615239D-08 /
23851	3,20,22, -.452367D-08 /
23852	6,20,22, -.129510D-07 /
23853	7,20,22, 0.487985D-09 /
23854	9,20,22, 0.142273D-07 /
23855	13,20,22, 0.720404D-07 /
23856	16,20,22, 0.254252D-06 /
23857	1,21,22, 0.455811D-08 /
23858	3,21,22, -.123136D-07 /
23859	6,21,22, -.599542D-07 /
23860	7,21,22, 0.491162D-08 /
23861	9,21,22, 0.162111D-06 /
23862	13,21,22, -.130502D-06 /
23863	16,21,22, -.494407D-06 /
23864	2,22,22, 0.482950D-09 /
23865	4,22,22, -.325274D-08 /
23866	5,22,22, -.390048D-08 /
23867	8,22,22, 0.494023D-07 /
23868	10,22,22, -.481842D-07 /
23869	11,22,22, 0.758446D-07 /
23870	12,22,22, -.177122D-08 /
23871	14,22,22, 0.236764D-06 /
23872	15,22,22, 0.212823D-06 /
23873	17,22,22, 0.175511D-08 /
23874	18,22,22, 0.548180D-07 /
23875	19,22,22, -.741940D-08 /
23876	20,22,22, -.185556D-05 /
23877	21,22,22, -.496741D-05 /
23878	1, 1,23, 0.132794D-07 /
23879	2, 2,23, 0.153557D-07 /
23880	1, 3,23, 0.906668D-07 /
23881	3, 3,23, 0.233286D-06 /
23882	2, 4,23, -.270156D-07 /
23883	4, 4,23, 0.112165D-07 /
23884	2, 5,23, -.143817D-08 /
23885	4, 5,23, 0.115067D-08 /
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23887	1, 6,23, -.144258D-06 /
23888	3, 6,23, -.771476D-06 /
23889	6, 6,23, 0.635989D-06 /
23890	1, 7,23, 0.805844D-07 /
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23895	4, 8,23, 0.200149D-06 /
23896	5, 8,23, 0.345789D-08 /
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23898	1, 9,23, 0.106251D-06 /
23899	3, 9,23, 0.823924D-07 /
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23901	7, 9,23, 0.542150D-07 /
23902	9, 9,23, 0.414045D-06 /
23903	2,10,23, -.293909D-07 /
23904	4,10,23, 0.251455D-07 /
23905	5,10,23, 0.215906D-08 /
23906	8,10,23, 0.158230D-06 /
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23908	2,11,23, 0.711896D-07 /
23909	4,11,23, -.610713D-07 /
23910	5,11,23, -.737596D-09 /
23911	8,11,23, -.570749D-06 /
23912	10,11,23, -.447386D-07 /
23913	11,11,23, 0.948063D-07 /
23914	2,12,23, 0.901022D-08 /
23915	4,12,23, -.817682D-08 /
23916	8,12,23, -.633831D-07 /
23917	10,12,23, -.506888D-08 /
23918	11,12,23, 0.202450D-07 /
23919	12,12,23, 0.306129D-09 /
23920	1,13,23, 0.880263D-07 /
23921	3,13,23, 0.928104D-08 /
23922	6,13,23, 0.614929D-07 /
23923	7,13,23, -.228002D-07 /
23924	9,13,23, 0.794967D-06 /
23925	13,13,23, 0.370750D-06 /
23926	2,14,23, 0.138253D-07 /
23927	4,14,23, -.118611D-07 /
23928	5,14,23, -.248804D-08 /
23929	8,14,23, -.321948D-07 /
23930	10,14,23, 0.353722D-08 /
23931	11,14,23, 0.197106D-07 /
23932	12,14,23, 0.844110D-09 /
23933	14,14,23, -.766909D-08 /
23934	2,15,23, -.782928D-08 /
23935	4,15,23, 0.627571D-08 /
23936	5,15,23, 0.102724D-08 /
23937	8,15,23, 0.396724D-07 /
23938	10,15,23, 0.572180D-08 /
23939	11,15,23, -.261023D-07 /
23940	12,15,23, -.111678D-08 /
23941	14,15,23, -.713233D-08 /
23942	15,15,23, -.133717D-07 /
23943	1,16,23, -.918694D-08 /
23944	3,16,23, 0.201732D-07 /
23945	6,16,23, 0.101050D-07 /
23946	7,16,23, 0.552517D-09 /
23947	9,16,23, -.152547D-06 /
23948	13,16,23, -.120224D-06 /
23949	16,16,23, 0.102713D-07 /
23950	2,17,23, 0.577964D-07 /
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23952	5,17,23, -.142980D-07 /
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23955	11,17,23, -.100693D-06 /
23956	12,17,23, 0.128798D-07 /
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23960	2,18,23, -.130099D-08 /
23961	4,18,23, 0.812382D-08 /
23962	5,18,23, -.354682D-08 /
23963	8,18,23, 0.280828D-07 /
23964	10,18,23, 0.867017D-09 /
23965	11,18,23, -.171794D-07 /
23966	12,18,23, 0.521173D-08 /
23967	14,18,23, 0.345637D-08 /
23968	15,18,23, 0.297943D-08 /
23969	17,18,23, 0.823571D-08 /
23970	18,18,23, 0.509572D-08 /
23971	12,19,23, -.105418D-08 /
23972	19,19,23, -.330485D-09 /
23973	2,20,23, -.664707D-09 /
23974	4,20,23, 0.639947D-09 /
23975	5,20,23, -.847921D-09 /
23976	8,20,23, 0.284083D-07 /
23977	10,20,23, 0.237453D-08 /
23978	11,20,23, -.353551D-08 /
23979	14,20,23, 0.138314D-07 /
23980	15,20,23, -.823602D-08 /
23981	17,20,23, 0.372345D-08 /
23982	18,20,23, 0.125183D-08 /
23983	20,20,23, -.685718D-07 /
23984	2,21,23, -.482429D-09 /
23985	5,21,23, 0.108006D-08 /
23986	8,21,23, -.219804D-07 /
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23988	11,21,23, 0.170237D-07 /
23989	14,21,23, -.317095D-08 /
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23993	20,21,23, 0.125120D-06 /
23994	21,21,23, 0.541701D-07 /
23995	3,22,23, 0.481323D-09 /
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23998	9,22,23, -.625992D-08 /
23999	13,22,23, -.643690D-08 /
24000	16,22,23, 0.126069D-07 /
24001	22,22,23, 0.823430D-07 /
24002	2,23,23, -.180667D-08 /
24003	4,23,23, -.382186D-09 /
24004	5,23,23, 0.929543D-08 /
24005	8,23,23, -.238721D-06 /
24006	10,23,23, 0.140457D-07 /
24007	11,23,23, 0.144023D-06 /
24008	12,23,23, 0.420166D-08 /
24009	14,23,23, -.257700D-07 /
24010	15,23,23, -.169441D-07 /
24011	17,23,23, -.207583D-07 /
24012	18,23,23, -.274328D-07 /
24013	19,23,23, 0.112055D-08 /
24014	20,23,23, 0.321779D-07 /
24015	21,23,23, -.161770D-06 /
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24017	1, 2,24, 0.286500D-07 /
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24019	1, 4,24, -.254651D-07 /
24020	3, 4,24, -.670889D-07 /
24021	3, 5,24, 0.709609D-08 /
24022	2, 6,24, -.113618D-06 /
24023	4, 6,24, 0.105034D-06 /
24024	5, 6,24, -.114730D-07 /
24025	2, 7,24, 0.631226D-07 /
24026	4, 7,24, -.568303D-07 /
24027	5, 7,24, 0.707050D-08 /
24028	1, 8,24, -.230729D-06 /
24029	3, 8,24, -.751761D-06 /
24030	6, 8,24, 0.116945D-05 /
24031	7, 8,24, -.656005D-06 /
24032	2, 9,24, 0.156828D-06 /
24033	4, 9,24, -.133477D-06 /
24034	5, 9,24, -.124593D-07 /
24035	8, 9,24, -.914337D-06 /
24036	1,10,24, -.271001D-07 /
24037	3,10,24, -.811845D-07 /
24038	6,10,24, 0.114412D-06 /
24039	7,10,24, -.670300D-07 /
24040	9,10,24, -.703751D-07 /
24041	1,11,24, 0.716607D-07 /
24042	3,11,24, 0.291194D-06 /
24043	6,11,24, -.496786D-06 /
24044	7,11,24, 0.275050D-06 /
24045	9,11,24, 0.216757D-06 /
24046	1,12,24, 0.789806D-08 /
24047	3,12,24, 0.205999D-07 /
24048	6,12,24, -.297467D-07 /
24049	7,12,24, 0.167482D-07 /
24050	9,12,24, 0.362914D-07 /
24051	2,13,24, 0.133990D-06 /
24052	4,13,24, -.112461D-06 /
24053	5,13,24, -.135277D-07 /
24054	8,13,24, -.739836D-06 /
24055	10,13,24, -.884485D-08 /
24056	11,13,24, 0.114329D-06 /
24057	12,13,24, 0.332940D-07 /
24058	1,14,24, 0.629593D-08 /
24059	3,14,24, -.177857D-07 /
24060	6,14,24, 0.153335D-07 /
24061	7,14,24, -.826370D-08 /
24062	9,14,24, 0.297642D-07 /
24063	13,14,24, 0.663237D-07 /
24064	1,15,24, -.112332D-07 /
24065	3,15,24, -.504192D-07 /
24066	6,15,24, 0.194710D-07 /
24067	7,15,24, -.193424D-07 /
24068	9,15,24, -.190053D-07 /
24069	13,15,24, 0.861682D-08 /
24070	2,16,24, -.199781D-07 /
24071	4,16,24, 0.165487D-07 /
24072	5,16,24, 0.144162D-08 /
24073	8,16,24, 0.136381D-06 /
24074	10,16,24, 0.752553D-08 /
24075	11,16,24, -.510213D-08 /
24076	12,16,24, -.697978D-08 /
24077	14,16,24, -.200301D-07 /
24078	15,16,24, 0.214420D-07 /
24079	1,17,24, -.473526D-08 /
24080	3,17,24, -.503632D-06 /
24081	6,17,24, 0.880679D-06 /
24082	7,17,24, -.484494D-06 /
24083	9,17,24, 0.794899D-06 /
24084	13,17,24, 0.882804D-06 /
24085	16,17,24, -.156778D-06 /
24086	1,18,24, -.134737D-08 /
24087	3,18,24, -.582354D-08 /
24088	6,18,24, 0.956448D-08 /
24089	7,18,24, -.332491D-08 /
24090	9,18,24, -.296618D-08 /
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24092	16,18,24, 0.280834D-08 /
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24095	7,20,24, -.375055D-08 /
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24099	1,21,24, -.569627D-09 /
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24106	2,22,24, 0.751683D-09 /
24107	5,22,24, -.122652D-08 /
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24110	11,22,24, -.197906D-07 /
24111	14,22,24, 0.176673D-07 /
24112	15,22,24, 0.127660D-07 /
24113	17,22,24, 0.330582D-07 /
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24115	20,22,24, -.829289D-07 /
24116	21,22,24, -.216274D-06 /
24117	1,23,24, -.937470D-09 /
24118	3,23,24, -.585753D-08 /
24119	6,23,24, -.467208D-08 /
24120	7,23,24, -.169921D-07 /
24121	9,23,24, 0.432511D-07 /
24122	13,23,24, 0.102411D-06 /
24123	16,23,24, 0.852479D-08 /
24124	22,23,24, 0.384031D-06 /
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24127	5,24,24, 0.131696D-07 /
24128	8,24,24, -.339448D-06 /
24129	10,24,24, -.203917D-07 /
24130	11,24,24, 0.229947D-06 /
24131	12,24,24, 0.512694D-08 /
24132	14,24,24, -.380965D-07 /
24133	15,24,24, -.198355D-07 /
24134	17,24,24, -.561375D-06 /
24135	18,24,24, -.324698D-07 /
24136	19,24,24, 0.115059D-08 /
24137	20,24,24, 0.233415D-07 /
24138	21,24,24, -.169737D-06 /
24139	23,24,24, -.767511D-05 /
24140	1, 1, 1, 1, 0.119220D-08 /
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24142	2, 2, 2, 2, 0.119364D-10 /
24143	1, 1, 3, 3, 0.723587D-09 /
24144	2, 2, 3, 3, 0.134429D-09 /
24145	1, 3, 3, 3, 0.437666D-09 /
24146	3, 3, 3, 3, 0.574173D-09 /
24147	1, 1, 4, 4, 0.218646D-10 /
24148	2, 2, 4, 4, 0.377494D-10 /
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24150	3, 3, 4, 4, 0.826241D-10 /
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24152	4, 4, 4, 4, 0.755210D-11 /
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24156	3, 3, 5, 5, 0.175631D-09 /
24157	2, 4, 5, 5, -.215193D-09 /
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24159	2, 5, 5, 5, 0.634672D-09 /
24160	4, 5, 5, 5, -.322749D-09 /
24161	5, 5, 5, 5, 0.689427D-09 /
24162	1, 1, 6, 6, 0.234491D-09 /
24163	2, 2, 6, 6, 0.124170D-09 /
24164	1, 3, 6, 6, 0.122186D-08 /
24165	3, 3, 6, 6, 0.296519D-08 /
24166	2, 4, 6, 6, -.187151D-09 /
24167	4, 4, 6, 6, 0.780839D-10 /
24168	2, 5, 6, 6, 0.657673D-10 /
24169	4, 5, 6, 6, -.392241D-10 /
24170	5, 5, 6, 6, 0.189588D-09 /
24171	1, 6, 6, 6, -.299184D-09 /
24172	3, 6, 6, 6, -.161643D-08 /
24173	6, 6, 6, 6, 0.903331D-09 /
24174	1, 1, 7, 7, 0.471891D-09 /
24175	2, 2, 7, 7, 0.843696D-10 /
24176	1, 3, 7, 7, 0.139722D-09 /
24177	3, 3, 7, 7, 0.900220D-09 /
24178	2, 4, 7, 7, -.114692D-09 /
24179	4, 4, 7, 7, 0.832136D-10 /
24180	2, 5, 7, 7, 0.450844D-09 /
24181	4, 5, 7, 7, -.240542D-09 /
24182	5, 5, 7, 7, 0.755740D-09 /
24183	1, 6, 7, 7, -.633256D-09 /
24184	3, 6, 7, 7, -.297851D-08 /
24185	6, 6, 7, 7, 0.257270D-08 /
24186	1, 7, 7, 7, -.143586D-09 /
24187	3, 7, 7, 7, -.487224D-09 /
24188	6, 7, 7, 7, 0.972082D-09 /
24189	7, 7, 7, 7, 0.853327D-09 /
24190	1, 1, 8, 8, 0.146364D-09 /
24191	2, 2, 8, 8, 0.275269D-09 /
24192	1, 3, 8, 8, 0.111650D-08 /
24193	3, 3, 8, 8, 0.204618D-08 /
24194	2, 4, 8, 8, -.419424D-09 /
24195	4, 4, 8, 8, 0.235788D-09 /
24196	2, 5, 8, 8, -.148388D-10 /
24197	4, 5, 8, 8, 0.188036D-10 /
24198	5, 5, 8, 8, 0.257358D-10 /
24199	1, 6, 8, 8, -.153981D-08 /
24200	3, 6, 8, 8, -.604879D-08 /
24201	6, 6, 8, 8, 0.513965D-08 /
24202	1, 7, 8, 8, 0.883658D-09 /
24203	3, 7, 8, 8, 0.351576D-08 /
24204	6, 7, 8, 8, -.568148D-08 /
24205	7, 7, 8, 8, 0.155157D-08 /
24206	2, 8, 8, 8, -.109861D-08 /
24207	4, 8, 8, 8, 0.975290D-09 /
24208	5, 8, 8, 8, 0.149402D-10 /
24209	8, 8, 8, 8, 0.196594D-08 /
24210	1, 1, 9, 9, 0.112621D-09 /
24211	2, 2, 9, 9, 0.901310D-10 /
24212	1, 3, 9, 9, 0.627828D-09 /
24213	3, 3, 9, 9, 0.132974D-08 /
24214	2, 4, 9, 9, -.151525D-09 /
24215	4, 4, 9, 9, 0.647458D-10 /
24216	2, 5, 9, 9, -.291898D-10 /
24217	4, 5, 9, 9, 0.251060D-10 /
24218	5, 5, 9, 9, 0.155402D-10 /
24219	1, 6, 9, 9, -.945559D-10 /
24220	3, 6, 9, 9, -.260074D-09 /
24221	6, 6, 9, 9, 0.180408D-08 /
24222	1, 7, 9, 9, 0.180517D-09 /
24223	3, 7, 9, 9, 0.646032D-09 /
24224	6, 7, 9, 9, -.162791D-08 /
24225	7, 7, 9, 9, 0.415294D-09 /
24226	2, 8, 9, 9, -.781321D-09 /
24227	4, 8, 9, 9, 0.697750D-09 /
24228	5, 8, 9, 9, -.160696D-10 /
24229	8, 8, 9, 9, 0.328660D-08 /
24230	1, 9, 9, 9, 0.929347D-10 /
24231	3, 9, 9, 9, 0.279725D-09 /
24232	6, 9, 9, 9, 0.505371D-10 /
24233	7, 9, 9, 9, -.762912D-10 /
24234	9, 9, 9, 9, 0.723684D-09 /
24235	1, 1,10,10, -.225365D-10 /
24236	2, 2,10,10, -.185399D-09 /
24237	3, 3,10,10, 0.409819D-10 /
24238	2, 4,10,10, 0.293842D-09 /
24239	4, 4,10,10, -.115552D-09 /
24240	2, 5,10,10, 0.104538D-09 /
24241	4, 5,10,10, -.835154D-10 /
24242	5, 5,10,10, -.105454D-10 /
24243	1, 6,10,10, -.111982D-10 /
24244	3, 6,10,10, -.175275D-10 /
24245	6, 6,10,10, 0.147323D-09 /
24246	1, 7,10,10, -.216694D-10 /
24247	3, 7,10,10, 0.733076D-11 /
24248	6, 7,10,10, -.129520D-09 /
24249	7, 7,10,10, 0.143320D-10 /
24250	2, 8,10,10, -.576476D-10 /
24251	4, 8,10,10, 0.479128D-10 /
24252	5, 8,10,10, -.255842D-10 /
24253	8, 8,10,10, 0.516386D-09 /
24254	1, 9,10,10, -.322549D-10 /
24255	3, 9,10,10, -.130141D-10 /
24256	6, 9,10,10, -.984913D-10 /
24257	7, 9,10,10, -.694641D-11 /
24258	9, 9,10,10, 0.184456D-09 /
24259	2,10,10,10, 0.528312D-11 /
24260	4,10,10,10, -.464245D-11 /
24261	5,10,10,10, 0.119889D-10 /
24262	8,10,10,10, -.509607D-09 /
24263	10,10,10,10, 0.438407D-09 /
24264	1, 1,11,11, 0.117685D-09 /
24265	2, 2,11,11, 0.204315D-09 /
24266	1, 3,11,11, 0.841252D-09 /
24267	3, 3,11,11, 0.154239D-08 /
24268	2, 4,11,11, -.332035D-09 /
24269	4, 4,11,11, 0.140659D-09 /
24270	2, 5,11,11, -.135552D-09 /
24271	4, 5,11,11, 0.874114D-10 /
24272	5, 5,11,11, 0.426295D-10 /
24273	1, 6,11,11, 0.159156D-09 /
24274	3, 6,11,11, 0.476284D-09 /
24275	6, 6,11,11, 0.119363D-08 /
24276	1, 7,11,11, 0.123668D-09 /
24277	3, 7,11,11, 0.505012D-09 /
24278	6, 7,11,11, -.919693D-09 /
24279	7, 7,11,11, 0.216711D-09 /
24280	2, 8,11,11, 0.323109D-09 /
24281	4, 8,11,11, -.227402D-09 /
24282	5, 8,11,11, -.210156D-09 /
24283	8, 8,11,11, 0.134814D-08 /
24284	1, 9,11,11, -.261566D-09 /
24285	3, 9,11,11, -.524971D-09 /
24286	6, 9,11,11, -.712566D-09 /
24287	7, 9,11,11, 0.531933D-10 /
24288	9, 9,11,11, 0.893007D-09 /
24289	2,10,11,11, 0.307703D-09 /
24290	4,10,11,11, -.232037D-09 /
24291	5,10,11,11, -.977807D-10 /
24292	8,10,11,11, 0.609109D-09 /
24293	10,10,11,11, 0.310852D-09 /
24294	2,11,11,11, 0.589419D-09 /
24295	4,11,11,11, -.469647D-09 /
24296	5,11,11,11, -.193133D-09 /
24297	8,11,11,11, 0.536173D-09 /
24298	10,11,11,11, 0.415230D-09 /
24299	11,11,11,11, 0.444589D-09 /
24300	1, 1,12,12, -.306514D-09 /
24301	2, 2,12,12, 0.153917D-09 /
24302	1, 3,12,12, 0.161106D-09 /
24303	3, 3,12,12, -.292306D-11 /
24304	2, 4,12,12, -.138081D-09 /
24305	4, 4,12,12, 0.295850D-10 /
24306	2, 5,12,12, 0.128413D-08 /
24307	4, 5,12,12, -.691577D-09 /
24308	5, 5,12,12, 0.256830D-08 /
24309	1, 6,12,12, 0.236037D-10 /
24310	3, 6,12,12, -.245182D-10 /
24311	6, 6,12,12, 0.413114D-10 /
24312	1, 7,12,12, 0.562091D-10 /
24313	3, 7,12,12, -.623246D-10 /
24314	6, 7,12,12, 0.123879D-09 /
24315	7, 7,12,12, 0.505957D-10 /
24316	2, 8,12,12, 0.214489D-10 /
24317	4, 8,12,12, -.217534D-10 /
24318	5, 8,12,12, -.319673D-10 /
24319	8, 8,12,12, -.751898D-11 /
24320	3, 9,12,12, -.399224D-10 /
24321	6, 9,12,12, -.221745D-10 /
24322	7, 9,12,12, -.607039D-10 /
24323	9, 9,12,12, 0.468985D-11 /
24324	2,10,12,12, -.960412D-11 /
24325	4,10,12,12, 0.638782D-11 /
24326	8,10,12,12, 0.437389D-10 /
24327	10,10,12,12, -.370651D-11 /
24328	2,11,12,12, 0.276732D-10 /
24329	4,11,12,12, 0.948591D-11 /
24330	5,11,12,12, -.939470D-10 /
24331	11,11,12,12, 0.150547D-10 /
24332	2,12,12,12, -.813614D-10 /
24333	4,12,12,12, 0.813054D-10 /
24334	5,12,12,12, -.411010D-09 /
24335	8,12,12,12, -.293036D-10 /
24336	11,12,12,12, 0.795950D-11 /
24337	12,12,12,12, -.210429D-09 /
24338	1, 1,13,13, 0.847042D-10 /
24339	2, 2,13,13, 0.150197D-10 /
24340	1, 3,13,13, 0.498890D-09 /
24341	3, 3,13,13, 0.113084D-08 /
24342	2, 4,13,13, -.326065D-10 /
24343	4, 4,13,13, 0.118830D-10 /
24344	2, 5,13,13, 0.997030D-11 /
24345	4, 5,13,13, -.736750D-11 /
24346	3, 6,13,13, -.166369D-09 /
24347	6, 6,13,13, 0.110579D-08 /
24348	1, 7,13,13, 0.103506D-09 /
24349	3, 7,13,13, 0.531637D-09 /
24350	6, 7,13,13, -.100258D-08 /
24351	7, 7,13,13, 0.256328D-09 /
24352	2, 8,13,13, -.693830D-09 /
24353	4, 8,13,13, 0.613148D-09 /
24354	5, 8,13,13, 0.415068D-10 /
24355	8, 8,13,13, 0.219446D-08 /
24356	1, 9,13,13, 0.294732D-09 /
24357	3, 9,13,13, 0.682074D-10 /
24358	6, 9,13,13, 0.141399D-09 /
24359	7, 9,13,13, -.181356D-09 /
24360	9, 9,13,13, 0.283243D-08 /
24361	2,10,13,13, 0.559208D-10 /
24362	4,10,13,13, -.438217D-10 /
24363	5,10,13,13, -.375568D-10 /
24364	8,10,13,13, 0.715952D-09 /
24365	10,10,13,13, 0.191587D-10 /
24366	2,11,13,13, 0.472626D-09 /
24367	4,11,13,13, -.388504D-09 /
24368	5,11,13,13, -.113502D-09 /
24369	8,11,13,13, -.588436D-09 /
24370	10,11,13,13, -.233888D-09 /
24371	11,11,13,13, 0.417607D-09 /
24372	2,12,13,13, 0.247989D-10 /
24373	4,12,13,13, -.227339D-10 /
24374	5,12,13,13, 0.142595D-10 /
24375	8,12,13,13, -.184729D-09 /
24376	10,12,13,13, -.245456D-10 /
24377	11,12,13,13, 0.228744D-10 /
24378	1,13,13,13, 0.227108D-09 /
24379	3,13,13,13, 0.639312D-10 /
24380	6,13,13,13, 0.129220D-09 /
24381	7,13,13,13, -.420997D-11 /
24382	9,13,13,13, 0.907488D-09 /
24383	13,13,13,13, 0.345727D-09 /
24384	1, 1,14,14, 0.486566D-10 /
24385	2, 2,14,14, 0.133403D-09 /
24386	1, 3,14,14, 0.252116D-09 /
24387	3, 3,14,14, 0.685892D-09 /
24388	2, 4,14,14, -.208036D-09 /
24389	4, 4,14,14, 0.856761D-10 /
24390	2, 5,14,14, -.993786D-10 /
24391	4, 5,14,14, 0.643615D-10 /
24392	5, 5,14,14, 0.269161D-10 /
24393	1, 6,14,14, 0.125100D-09 /
24394	3, 6,14,14, 0.942352D-09 /
24395	6, 6,14,14, 0.404365D-09 /
24396	1, 7,14,14, 0.124918D-10 /
24397	3, 7,14,14, -.166891D-09 /
24398	6, 7,14,14, -.207931D-09 /
24399	7, 7,14,14, 0.344559D-10 /
24400	2, 8,14,14, 0.466826D-09 /
24401	4, 8,14,14, -.367259D-09 /
24402	5, 8,14,14, -.171209D-09 /
24403	8, 8,14,14, 0.360440D-09 /
24404	1, 9,14,14, -.362384D-09 /
24405	3, 9,14,14, 0.675961D-09 /
24406	6, 9,14,14, 0.956294D-09 /
24407	7, 9,14,14, -.668949D-09 /
24408	9, 9,14,14, 0.237391D-08 /
24409	2,10,14,14, 0.288862D-09 /
24410	4,10,14,14, -.227097D-09 /
24411	5,10,14,14, -.935234D-10 /
24412	8,10,14,14, 0.430667D-09 /
24413	10,10,14,14, 0.321378D-09 /
24414	2,11,14,14, 0.126897D-08 /
24415	4,11,14,14, -.991290D-09 /
24416	5,11,14,14, -.429489D-09 /
24417	8,11,14,14, 0.156886D-08 /
24418	10,11,14,14, 0.959896D-09 /
24419	11,11,14,14, 0.190276D-08 /
24420	2,12,14,14, -.266921D-10 /
24421	4,12,14,14, 0.457740D-10 /
24422	5,12,14,14, 0.426060D-10 /
24423	8,12,14,14, -.332325D-10 /
24424	10,12,14,14, -.473020D-10 /
24425	11,12,14,14, -.997066D-10 /
24426	12,12,14,14, 0.488534D-11 /
24427	1,13,14,14, 0.263710D-09 /
24428	3,13,14,14, -.504234D-09 /
24429	6,13,14,14, -.530203D-09 /
24430	7,13,14,14, 0.381982D-09 /
24431	9,13,14,14, -.310389D-08 /
24432	13,13,14,14, 0.908312D-09 /
24433	2,14,14,14, -.684505D-10 /
24434	4,14,14,14, 0.409700D-10 /
24435	5,14,14,14, 0.262169D-10 /
24436	8,14,14,14, -.951119D-10 /
24437	10,14,14,14, -.218473D-09 /
24438	11,14,14,14, -.184119D-09 /
24439	12,14,14,14, 0.516435D-11 /
24440	14,14,14,14, 0.378365D-09 /
24441	1, 1,15,15, 0.882196D-10 /
24442	2, 2,15,15, 0.960941D-10 /
24443	1, 3,15,15, 0.902914D-09 /
24444	3, 3,15,15, 0.204501D-08 /
24445	2, 4,15,15, -.147917D-09 /
24446	4, 4,15,15, 0.583670D-10 /
24447	2, 5,15,15, -.700801D-10 /
24448	4, 5,15,15, 0.426697D-10 /
24449	5, 5,15,15, 0.247495D-10 /
24450	1, 6,15,15, 0.606536D-09 /
24451	3, 6,15,15, 0.275378D-08 /
24452	6, 6,15,15, 0.978752D-09 /
24453	1, 7,15,15, -.942208D-10 /
24454	3, 7,15,15, -.461160D-09 /
24455	6, 7,15,15, -.358523D-09 /
24456	2, 8,15,15, 0.239751D-09 /
24457	4, 8,15,15, -.184789D-09 /
24458	5, 8,15,15, -.971591D-10 /
24459	8, 8,15,15, 0.165269D-09 /
24460	1, 9,15,15, 0.234322D-09 /
24461	3, 9,15,15, 0.119314D-08 /
24462	6, 9,15,15, 0.709036D-09 /
24463	7, 9,15,15, -.123015D-09 /
24464	9, 9,15,15, 0.247163D-09 /
24465	2,10,15,15, 0.135295D-09 /
24466	4,10,15,15, -.107469D-09 /
24467	5,10,15,15, -.467495D-10 /
24468	8,10,15,15, 0.385267D-09 /
24469	10,10,15,15, 0.101025D-10 /
24470	2,11,15,15, 0.716074D-09 /
24471	4,11,15,15, -.556808D-09 /
24472	5,11,15,15, -.259283D-09 /
24473	8,11,15,15, 0.750605D-09 /
24474	10,11,15,15, 0.668297D-09 /
24475	11,11,15,15, 0.110836D-08 /
24476	2,12,15,15, -.123137D-10 /
24477	4,12,15,15, 0.288672D-10 /
24478	10,12,15,15, -.429712D-10 /
24479	11,12,15,15, -.203466D-10 /
24480	12,12,15,15, 0.168735D-10 /
24481	1,13,15,15, -.273753D-09 /
24482	3,13,15,15, -.131159D-08 /
24483	6,13,15,15, -.837269D-09 /
24484	7,13,15,15, 0.127104D-09 /
24485	9,13,15,15, -.369698D-09 /
24486	13,13,15,15, 0.603851D-10 /
24487	2,14,15,15, -.610608D-10 /
24488	4,14,15,15, 0.335828D-10 /
24489	5,14,15,15, 0.278755D-10 /
24490	8,14,15,15, 0.275077D-10 /
24491	10,14,15,15, -.153369D-09 /
24492	11,14,15,15, 0.189277D-09 /
24493	12,14,15,15, -.344912D-10 /
24494	14,14,15,15, 0.275599D-09 /
24495	2,15,15,15, 0.994654D-10 /
24496	4,15,15,15, -.843528D-10 /
24497	5,15,15,15, -.361027D-10 /
24498	8,15,15,15, 0.171088D-09 /
24499	10,15,15,15, 0.955460D-10 /
24500	11,15,15,15, 0.400610D-09 /
24501	14,15,15,15, 0.138502D-09 /
24502	15,15,15,15, -.662523D-10 /
24503	1, 1,16,16, 0.162000D-09 /
24504	2, 2,16,16, 0.412713D-10 /
24505	1, 3,16,16, 0.105430D-08 /
24506	3, 3,16,16, 0.180699D-08 /
24507	2, 4,16,16, -.588517D-10 /
24508	4, 4,16,16, 0.272151D-10 /
24509	2, 5,16,16, -.422297D-10 /
24510	5, 5,16,16, 0.412199D-10 /
24511	1, 6,16,16, 0.576961D-09 /
24512	3, 6,16,16, 0.190969D-08 /
24513	6, 6,16,16, 0.530020D-09 /
24514	1, 7,16,16, 0.262317D-10 /
24515	3, 7,16,16, 0.943845D-10 /
24516	6, 7,16,16, 0.626239D-10 /
24517	7, 7,16,16, -.163782D-10 /
24518	2, 8,16,16, 0.644769D-10 /
24519	4, 8,16,16, -.376572D-10 /
24520	5, 8,16,16, -.589823D-10 /
24521	8, 8,16,16, 0.186538D-09 /
24522	1, 9,16,16, -.638508D-09 /
24523	3, 9,16,16, -.210741D-08 /
24524	6, 9,16,16, -.122072D-08 /
24525	7, 9,16,16, -.751621D-10 /
24526	9, 9,16,16, 0.788386D-09 /
24527	2,10,16,16, 0.155392D-09 /
24528	4,10,16,16, -.127848D-09 /
24529	5,10,16,16, -.451151D-10 /
24530	8,10,16,16, 0.248192D-09 /
24531	10,10,16,16, -.236236D-10 /
24532	2,11,16,16, 0.390929D-09 /
24533	4,11,16,16, -.293412D-09 /
24534	5,11,16,16, -.174387D-09 /
24535	8,11,16,16, 0.407259D-09 /
24536	10,11,16,16, 0.316353D-09 /
24537	11,11,16,16, 0.677776D-09 /
24538	2,12,16,16, 0.149224D-10 /
24539	4,12,16,16, 0.298310D-10 /
24540	5,12,16,16, -.558306D-10 /
24541	8,12,16,16, 0.124003D-10 /
24542	10,12,16,16, -.255023D-10 /
24543	11,12,16,16, 0.301680D-10 /
24544	12,12,16,16, 0.425301D-10 /
24545	1,13,16,16, 0.516871D-09 /
24546	3,13,16,16, 0.159610D-08 /
24547	6,13,16,16, 0.961562D-09 /
24548	7,13,16,16, 0.131135D-10 /
24549	9,13,16,16, -.101748D-08 /
24550	13,13,16,16, 0.410111D-09 /
24551	2,14,16,16, 0.300042D-10 /
24552	4,14,16,16, -.526521D-10 /
24553	5,14,16,16, 0.211571D-10 /
24554	8,14,16,16, 0.979193D-10 /
24555	10,14,16,16, -.231243D-09 /
24556	11,14,16,16, -.108060D-09 /
24557	12,14,16,16, -.394908D-10 /
24558	14,14,16,16, 0.126316D-09 /
24559	2,15,16,16, 0.139375D-09 /
24560	4,15,16,16, -.779438D-10 /
24561	5,15,16,16, -.789172D-10 /
24562	8,15,16,16, 0.501555D-10 /
24563	10,15,16,16, 0.261764D-09 /
24564	11,15,16,16, 0.345747D-09 /
24565	12,15,16,16, 0.439291D-10 /
24566	14,15,16,16, -.828878D-09 /
24567	15,15,16,16, 0.296568D-09 /
24568	1,16,16,16, 0.304387D-10 /
24569	3,16,16,16, 0.100339D-09 /
24570	6,16,16,16, 0.676346D-10 /
24571	7,16,16,16, -.165749D-10 /
24572	9,16,16,16, -.147052D-09 /
24573	13,16,16,16, 0.134830D-09 /
24574	16,16,16,16, -.269821D-10 /
24575	2, 2,17,17, -.183158D-10 /
24576	1, 3,17,17, 0.836978D-10 /
24577	3, 3,17,17, 0.929611D-09 /
24578	2, 4,17,17, 0.176179D-10 /
24579	4, 4,17,17, -.955819D-11 /
24580	2, 5,17,17, 0.199279D-10 /
24581	4, 5,17,17, -.169768D-10 /
24582	1, 6,17,17, -.145735D-09 /
24583	3, 6,17,17, -.325358D-08 /
24584	6, 6,17,17, 0.279974D-08 /
24585	1, 7,17,17, 0.747079D-10 /
24586	3, 7,17,17, 0.178071D-08 /
24587	6, 7,17,17, -.308375D-08 /
24588	7, 7,17,17, 0.837039D-09 /
24589	2, 8,17,17, -.313579D-09 /
24590	4, 8,17,17, 0.301987D-09 /
24591	5, 8,17,17, -.114674D-10 /
24592	8, 8,17,17, 0.126764D-08 /
24593	1, 9,17,17, 0.457081D-10 /
24594	3, 9,17,17, -.213800D-08 /
24595	6, 9,17,17, 0.397070D-08 /
24596	7, 9,17,17, -.216084D-08 /
24597	9, 9,17,17, 0.192228D-08 /
24598	2,10,17,17, -.105821D-09 /
24599	4,10,17,17, 0.910099D-10 /
24600	5,10,17,17, 0.164950D-10 /
24601	8,10,17,17, 0.236016D-09 /
24602	10,10,17,17, 0.331090D-10 /
24603	2,11,17,17, 0.136078D-09 /
24604	4,11,17,17, -.120759D-09 /
24605	5,11,17,17, -.110523D-10 /
24606	8,11,17,17, -.724697D-09 /
24607	10,11,17,17, -.934004D-10 /
24608	11,11,17,17, 0.567774D-10 /
24609	2,12,17,17, 0.106526D-10 /
24610	4,12,17,17, -.781601D-11 /
24611	5,12,17,17, 0.129776D-10 /
24612	8,12,17,17, -.782264D-10 /
24613	11,12,17,17, 0.264425D-10 /
24614	12,12,17,17, -.801587D-11 /
24615	1,13,17,17, 0.605984D-10 /
24616	3,13,17,17, -.244983D-08 /
24617	6,13,17,17, 0.406363D-08 /
24618	7,13,17,17, -.224314D-08 /
24619	9,13,17,17, 0.408677D-08 /
24620	13,13,17,17, 0.201663D-08 /
24621	2,14,17,17, 0.606479D-10 /
24622	4,14,17,17, -.541179D-10 /
24623	8,14,17,17, -.300093D-09 /
24624	10,14,17,17, 0.483863D-10 /
24625	11,14,17,17, 0.588190D-10 /
24626	12,14,17,17, 0.588176D-11 /
24627	14,14,17,17, -.416598D-10 /
24628	8,15,17,17, 0.265119D-10 /
24629	10,15,17,17, -.542899D-10 /
24630	11,15,17,17, 0.899105D-10 /
24631	14,15,17,17, 0.562463D-10 /
24632	15,15,17,17, -.109834D-09 /
24633	1,16,17,17, 0.117904D-10 /
24634	3,16,17,17, 0.511420D-09 /
24635	6,16,17,17, -.520649D-09 /
24636	7,16,17,17, 0.322246D-09 /
24637	9,16,17,17, -.711478D-09 /
24638	13,16,17,17, -.554289D-09 /
24639	16,16,17,17, -.297748D-10 /
24640	2,17,17,17, 0.174749D-09 /
24641	4,17,17,17, -.148303D-09 /
24642	5,17,17,17, -.310970D-10 /
24643	8,17,17,17, -.775550D-09 /
24644	10,17,17,17, 0.126111D-10 /
24645	11,17,17,17, 0.397235D-11 /
24646	12,17,17,17, 0.523369D-10 /
24647	14,17,17,17, 0.915185D-10 /
24648	15,17,17,17, -.284499D-10 /
24649	17,17,17,17, 0.127115D-09 /
24650	1, 1,18,18, -.713496D-10 /
24651	2, 2,18,18, -.630105D-09 /
24652	1, 3,18,18, -.454540D-09 /
24653	3, 3,18,18, -.105168D-08 /
24654	2, 4,18,18, 0.603035D-09 /
24655	4, 4,18,18, -.273218D-09 /
24656	2, 5,18,18, -.510975D-08 /
24657	4, 5,18,18, 0.264024D-08 /
24658	5, 5,18,18, -.907651D-08 /
24659	1, 6,18,18, 0.938387D-09 /
24660	3, 6,18,18, 0.410965D-08 /
24661	6, 6,18,18, -.391711D-08 /
24662	1, 7,18,18, 0.229377D-08 /
24663	3, 7,18,18, 0.984302D-08 /
24664	6, 7,18,18, -.184714D-07 /
24665	7, 7,18,18, -.192566D-07 /
24666	2, 8,18,18, -.188765D-10 /
24667	4, 8,18,18, 0.129915D-09 /
24668	5, 8,18,18, 0.518584D-09 /
24669	8, 8,18,18, 0.622035D-09 /
24670	1, 9,18,18, 0.893174D-10 /
24671	3, 9,18,18, 0.427405D-09 /
24672	6, 9,18,18, -.633256D-09 /
24673	7, 9,18,18, -.890096D-09 /
24674	9, 9,18,18, 0.422043D-10 /
24675	2,10,18,18, 0.564697D-10 /
24676	4,10,18,18, -.765426D-10 /
24677	5,10,18,18, 0.185037D-09 /
24678	8,10,18,18, -.654358D-10 /
24679	10,10,18,18, 0.708287D-11 /
24680	2,11,18,18, 0.157293D-09 /
24681	4,11,18,18, -.111776D-09 /
24682	5,11,18,18, 0.608165D-09 /
24683	8,11,18,18, -.435471D-09 /
24684	10,11,18,18, -.934758D-10 /
24685	11,11,18,18, 0.132809D-09 /
24686	2,12,18,18, 0.602762D-08 /
24687	4,12,18,18, -.325971D-08 /
24688	5,12,18,18, 0.214063D-07 /
24689	8,12,18,18, -.742960D-09 /
24690	10,12,18,18, -.258386D-09 /
24691	11,12,18,18, -.733351D-09 /
24692	12,12,18,18, -.136162D-07 /
24693	1,13,18,18, 0.329156D-10 /
24694	3,13,18,18, 0.122936D-09 /
24695	6,13,18,18, -.299134D-09 /
24696	7,13,18,18, -.130994D-09 /
24697	9,13,18,18, -.153314D-09 /
24698	13,13,18,18, -.245019D-10 /
24699	2,14,18,18, 0.176412D-10 /
24700	4,14,18,18, 0.916879D-10 /
24701	5,14,18,18, -.487071D-10 /
24702	8,14,18,18, 0.513509D-10 /
24703	10,14,18,18, -.514901D-10 /
24704	11,14,18,18, -.779944D-10 /
24705	12,14,18,18, 0.126462D-09 /
24706	14,14,18,18, 0.141414D-09 /
24707	2,15,18,18, 0.328297D-10 /
24708	4,15,18,18, -.539410D-10 /
24709	5,15,18,18, 0.138825D-09 /
24710	8,15,18,18, 0.130774D-10 /
24711	10,15,18,18, 0.192129D-10 /
24712	11,15,18,18, -.739706D-10 /
24713	12,15,18,18, -.210479D-09 /
24714	15,15,18,18, 0.703275D-10 /
24715	3,16,18,18, -.463077D-10 /
24716	6,16,18,18, 0.154659D-09 /
24717	7,16,18,18, 0.257719D-09 /
24718	9,16,18,18, 0.910827D-10 /
24719	13,16,18,18, -.553313D-10 /
24720	16,16,18,18, 0.207605D-10 /
24721	2,17,18,18, -.213349D-10 /
24722	4,17,18,18, 0.209390D-10 /
24723	5,17,18,18, -.946477D-10 /
24724	8,17,18,18, 0.233803D-09 /
24725	10,17,18,18, 0.142611D-10 /
24726	11,17,18,18, -.118740D-09 /
24727	12,17,18,18, 0.950404D-10 /
24728	14,17,18,18, -.374987D-10 /
24729	17,17,18,18, -.567571D-10 /
24730	2,18,18,18, 0.195537D-09 /
24731	4,18,18,18, -.438852D-09 /
24732	5,18,18,18, 0.190850D-09 /
24733	8,18,18,18, -.620230D-09 /
24734	10,18,18,18, -.261382D-09 /
24735	11,18,18,18, 0.589899D-09 /
24736	12,18,18,18, 0.874227D-09 /
24737	14,18,18,18, 0.101477D-08 /
24738	15,18,18,18, -.769081D-09 /
24739	17,18,18,18, -.330391D-09 /
24740	18,18,18,18, 0.212258D-07 /
24741	1, 1,19,19, -.258924D-07 /
24742	1, 2,19,19, 0.169178D-10 /
24743	2, 2,19,19, -.758367D-09 /
24744	1, 3,19,19, 0.137616D-07 /
24745	3, 3,19,19, -.182814D-08 /
24746	2, 4,19,19, 0.708544D-09 /
24747	4, 4,19,19, -.169952D-09 /
24748	2, 5,19,19, -.696404D-08 /
24749	4, 5,19,19, 0.326160D-08 /
24750	5, 5,19,19, -.159833D-07 /
24751	1, 6,19,19, 0.404520D-09 /
24752	3, 6,19,19, -.136059D-09 /
24753	6, 6,19,19, 0.658121D-11 /
24754	1, 7,19,19, 0.138074D-09 /
24755	3, 7,19,19, -.916969D-11 /
24756	6, 7,19,19, -.455041D-10 /
24757	7, 7,19,19, -.211919D-10 /
24758	2, 8,19,19, -.466666D-09 /
24759	4, 8,19,19, 0.227739D-09 /
24760	5, 8,19,19, -.202545D-08 /
24761	8, 8,19,19, -.188672D-10 /
24762	1, 9,19,19, -.563134D-10 /
24763	3, 9,19,19, 0.173177D-10 /
24764	7, 9,19,19, -.624803D-11 /
24765	2,10,19,19, -.810567D-10 /
24766	4,10,19,19, 0.380764D-10 /
24767	5,10,19,19, -.358020D-09 /
24768	2,11,19,19, -.157633D-09 /
24769	4,11,19,19, 0.743653D-10 /
24770	5,11,19,19, -.721402D-09 /
24771	8,11,19,19, -.933459D-10 /
24772	10,11,19,19, -.120146D-10 /
24773	11,11,19,19, -.721088D-11 /
24774	2,12,19,19, -.547570D-08 /
24775	4,12,19,19, 0.257264D-08 /
24776	5,12,19,19, -.252197D-07 /
24777	8,12,19,19, -.164059D-08 /
24778	10,12,19,19, -.287617D-09 /
24779	11,12,19,19, -.602454D-09 /
24780	12,12,19,19, -.104943D-07 /
24781	1,13,19,19, -.931636D-10 /
24782	3,13,19,19, 0.243642D-10 /
24783	7,13,19,19, -.694762D-11 /
24784	9,13,19,19, 0.564631D-11 /
24785	5,14,19,19, 0.609046D-11 /
24786	8,14,19,19, 0.700254D-11 /
24787	10,14,19,19, -.773625D-11 /
24788	2,15,19,19, -.231859D-10 /
24789	4,15,19,19, 0.967187D-11 /
24790	5,15,19,19, -.133809D-09 /
24791	11,15,19,19, -.134636D-10 /
24792	12,15,19,19, -.105607D-09 /
24793	1,16,19,19, -.136638D-09 /
24794	3,16,19,19, 0.414024D-10 /
24795	2,17,19,19, 0.662339D-11 /
24796	5,17,19,19, 0.499413D-10 /
24797	8,17,19,19, 0.187053D-10 /
24798	12,17,19,19, 0.448531D-10 /
24799	2,18,19,19, -.321814D-09 /
24800	4,18,19,19, 0.172081D-09 /
24801	5,18,19,19, -.152181D-08 /
24802	8,18,19,19, -.115376D-09 /
24803	10,18,19,19, -.136961D-10 /
24804	11,18,19,19, -.431485D-10 /
24805	12,18,19,19, -.144835D-08 /
24806	15,18,19,19, -.921700D-11 /
24807	18,18,19,19, 0.319830D-09 /
24808	2,19,19,19, 0.898969D-10 /
24809	4,19,19,19, -.341202D-10 /
24810	5,19,19,19, 0.463529D-09 /
24811	8,19,19,19, 0.602687D-10 /
24812	10,19,19,19, 0.278412D-10 /
24813	11,19,19,19, 0.472635D-10 /
24814	12,19,19,19, 0.212251D-08 /
24815	14,19,19,19, -.787811D-11 /
24816	15,19,19,19, 0.660858D-10 /
24817	17,19,19,19, -.240976D-10 /
24818	18,19,19,19, 0.238198D-08 /
24819	19,19,19,19, 0.237554D-07 /
24820	1, 1,20,20, -.857787D-09 /
24821	2, 2,20,20, -.124901D-08 /
24822	1, 3,20,20, -.605853D-08 /
24823	3, 3,20,20, -.108886D-07 /
24824	2, 4,20,20, 0.204591D-08 /
24825	4, 4,20,20, -.817568D-09 /
24826	2, 5,20,20, 0.845395D-09 /
24827	4, 5,20,20, -.698732D-09 /
24828	5, 5,20,20, -.150217D-09 /
24829	1, 6,20,20, -.351092D-08 /
24830	3, 6,20,20, -.127889D-07 /
24831	6, 6,20,20, -.366927D-08 /
24832	3, 7,20,20, 0.195235D-09 /
24833	6, 7,20,20, 0.754208D-10 /
24834	7, 7,20,20, -.530016D-10 /
24835	2, 8,20,20, -.399206D-08 /
24836	4, 8,20,20, 0.325559D-08 /
24837	5, 8,20,20, 0.133160D-08 /
24838	8, 8,20,20, -.321851D-08 /
24839	1, 9,20,20, 0.364615D-08 /
24840	3, 9,20,20, 0.116172D-07 /
24841	6, 9,20,20, 0.635540D-08 /
24842	7, 9,20,20, 0.405744D-09 /
24843	9, 9,20,20, -.551636D-08 /
24844	2,10,20,20, -.165750D-08 /
24845	4,10,20,20, 0.133588D-08 /
24846	5,10,20,20, 0.563724D-09 /
24847	8,10,20,20, -.258256D-08 /
24848	10,10,20,20, -.864884D-09 /
24849	2,11,20,20, -.923728D-08 /
24850	4,11,20,20, 0.749589D-08 /
24851	5,11,20,20, 0.308920D-08 /
24852	8,11,20,20, -.145605D-07 /
24853	10,11,20,20, -.663245D-08 /
24854	11,11,20,20, -.168277D-07 /
24855	2,12,20,20, 0.287517D-09 /
24856	4,12,20,20, -.228574D-09 /
24857	5,12,20,20, -.286470D-10 /
24858	8,12,20,20, 0.479086D-09 /
24859	10,12,20,20, 0.205848D-09 /
24860	11,12,20,20, 0.110171D-08 /
24861	12,12,20,20, -.260412D-10 /
24862	1,13,20,20, -.425779D-08 /
24863	3,13,20,20, -.139872D-07 /
24864	6,13,20,20, -.771512D-08 /
24865	7,13,20,20, -.395310D-09 /
24866	9,13,20,20, 0.115590D-07 /
24867	13,13,20,20, -.670783D-08 /
24868	2,14,20,20, -.676184D-08 /
24869	4,14,20,20, 0.550815D-08 /
24870	5,14,20,20, 0.227615D-08 /
24871	8,14,20,20, -.109183D-07 /
24872	10,14,20,20, -.420673D-08 /
24873	11,14,20,20, -.241818D-07 /
24874	12,14,20,20, 0.763920D-09 /
24875	14,14,20,20, -.131020D-07 /
24876	2,15,20,20, 0.604047D-08 /
24877	4,15,20,20, -.490452D-08 /
24878	5,15,20,20, -.203032D-08 /
24879	8,15,20,20, 0.944155D-08 /
24880	10,15,20,20, 0.393179D-08 /
24881	11,15,20,20, 0.207559D-07 /
24882	12,15,20,20, -.621693D-09 /
24883	14,15,20,20, 0.174140D-07 /
24884	15,15,20,20, -.961657D-08 /
24885	1,16,20,20, -.671635D-08 /
24886	3,16,20,20, -.237945D-07 /
24887	6,16,20,20, -.138152D-07 /
24888	7,16,20,20, -.176424D-10 /
24889	9,16,20,20, 0.152561D-07 /
24890	13,16,20,20, -.193221D-07 /
24891	16,16,20,20, -.184882D-07 /
24892	2,17,20,20, -.461469D-09 /
24893	4,17,20,20, 0.372455D-09 /
24894	5,17,20,20, 0.151313D-09 /
24895	8,17,20,20, -.558074D-09 /
24896	10,17,20,20, -.324259D-09 /
24897	11,17,20,20, -.177348D-08 /
24898	12,17,20,20, 0.471932D-10 /
24899	14,17,20,20, -.629320D-09 /
24900	15,17,20,20, 0.840036D-09 /
24901	17,17,20,20, -.101575D-09 /
24902	2,18,20,20, 0.195252D-09 /
24903	4,18,20,20, -.277803D-09 /
24904	5,18,20,20, -.404606D-10 /
24905	8,18,20,20, 0.242134D-09 /
24906	10,18,20,20, 0.175869D-09 /
24907	11,18,20,20, 0.733467D-09 /
24908	12,18,20,20, -.638122D-10 /
24909	14,18,20,20, 0.788468D-09 /
24910	15,18,20,20, -.719589D-09 /
24911	17,18,20,20, 0.461989D-10 /
24912	18,18,20,20, 0.313551D-09 /
24913	2,19,20,20, -.122788D-10 /
24914	4,19,20,20, 0.110498D-10 /
24915	5,19,20,20, -.166017D-10 /
24916	8,19,20,20, -.118639D-10 /
24917	10,19,20,20, -.634993D-11 /
24918	11,19,20,20, -.339006D-10 /
24919	12,19,20,20, 0.868442D-11 /
24920	14,19,20,20, -.332014D-10 /
24921	15,19,20,20, 0.324863D-10 /
24922	18,19,20,20, -.655517D-11 /
24923	19,19,20,20, 0.981492D-11 /
24924	2,20,20,20, -.739949D-11 /
24925	4,20,20,20, 0.144523D-09 /
24926	5,20,20,20, -.637254D-10 /
24927	8,20,20,20, -.592698D-09 /
24928	10,20,20,20, 0.151591D-08 /
24929	11,20,20,20, -.154596D-09 /
24930	12,20,20,20, 0.131651D-09 /
24931	14,20,20,20, -.236648D-08 /
24932	15,20,20,20, 0.516471D-08 /
24933	17,20,20,20, -.647301D-09 /
24934	18,20,20,20, -.144831D-08 /
24935	19,20,20,20, 0.656164D-10 /
24936	20,20,20,20, 0.289708D-07 /
24937	1, 1,21,21, -.729126D-09 /
24938	2, 2,21,21, -.595766D-09 /
24939	1, 3,21,21, -.526591D-08 /
24940	3, 3,21,21, -.111981D-07 /
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24946	1, 6,21,21, -.319524D-08 /
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24948	6, 6,21,21, -.493310D-08 /
24949	1, 7,21,21, 0.167946D-09 /
24950	3, 7,21,21, 0.185539D-08 /
24951	6, 7,21,21, 0.151958D-08 /
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24953	2, 8,21,21, -.180588D-08 /
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24955	5, 8,21,21, 0.608777D-09 /
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24957	1, 9,21,21, 0.160684D-08 /
24958	3, 9,21,21, -.258530D-08 /
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24960	7, 9,21,21, 0.276387D-08 /
24961	9, 9,21,21, -.110913D-07 /
24962	2,10,21,21, -.140681D-08 /
24963	4,10,21,21, 0.108577D-08 /
24964	5,10,21,21, 0.458684D-09 /
24965	8,10,21,21, -.163883D-08 /
24966	10,10,21,21, -.103362D-08 /
24967	2,11,21,21, -.511146D-08 /
24968	4,11,21,21, 0.401597D-08 /
24969	5,11,21,21, 0.170907D-08 /
24970	8,11,21,21, -.762213D-08 /
24971	10,11,21,21, -.551245D-08 /
24972	11,11,21,21, -.110861D-07 /
24973	2,12,21,21, 0.185566D-09 /
24974	4,12,21,21, -.136997D-09 /
24975	8,12,21,21, 0.299931D-09 /
24976	10,12,21,21, 0.193521D-09 /
24977	11,12,21,21, 0.836340D-09 /
24978	12,12,21,21, -.229601D-10 /
24979	1,13,21,21, -.548600D-09 /
24980	3,13,21,21, 0.435242D-08 /
24981	6,13,21,21, 0.445424D-08 /
24982	7,13,21,21, -.221424D-08 /
24983	9,13,21,21, 0.161034D-07 /
24984	13,13,21,21, -.674082D-08 /
24985	2,14,21,21, 0.262228D-08 /
24986	4,14,21,21, -.194860D-08 /
24987	5,14,21,21, -.807606D-09 /
24988	8,14,21,21, 0.173647D-08 /
24989	10,14,21,21, 0.449726D-08 /
24990	11,14,21,21, 0.793775D-08 /
24991	12,14,21,21, -.227691D-09 /
24992	14,14,21,21, -.187746D-07 /
24993	2,15,21,21, -.130711D-08 /
24994	4,15,21,21, 0.964669D-09 /
24995	5,15,21,21, 0.483238D-09 /
24996	8,15,21,21, -.290365D-08 /
24997	10,15,21,21, -.220015D-08 /
24998	11,15,21,21, -.112118D-07 /
24999	12,15,21,21, 0.562642D-09 /
25000	14,15,21,21, -.262469D-08 /
25001	15,15,21,21, -.165994D-07 /
25002	1,16,21,21, 0.327851D-08 /
25003	3,16,21,21, 0.924881D-08 /
25004	6,16,21,21, 0.483117D-08 /
25005	7,16,21,21, 0.308824D-09 /
25006	9,16,21,21, -.678335D-08 /
25007	13,16,21,21, -.444550D-09 /
25008	16,16,21,21, -.148666D-07 /
25009	2,17,21,21, -.574435D-09 /
25010	4,17,21,21, 0.449057D-09 /
25011	5,17,21,21, 0.186223D-09 /
25012	8,17,21,21, -.695823D-09 /
25013	10,17,21,21, -.658696D-09 /
25014	11,17,21,21, -.236354D-08 /
25015	12,17,21,21, 0.805862D-10 /
25016	14,17,21,21, 0.290310D-08 /
25017	15,17,21,21, -.407653D-09 /
25018	17,17,21,21, -.390710D-09 /
25019	2,18,21,21, -.194370D-10 /
25020	4,18,21,21, -.777849D-10 /
25021	5,18,21,21, 0.271511D-10 /
25022	8,18,21,21, -.882118D-10 /
25023	10,18,21,21, 0.212891D-10 /
25024	11,18,21,21, -.499244D-10 /
25025	12,18,21,21, -.344933D-10 /
25026	14,18,21,21, 0.459507D-09 /
25027	15,18,21,21, -.217034D-09 /
25028	17,18,21,21, -.468017D-10 /
25029	18,18,21,21, 0.231087D-09 /
25030	5,19,21,21, -.147733D-10 /
25031	8,19,21,21, 0.654591D-11 /
25032	11,19,21,21, 0.961012D-11 /
25033	12,19,21,21, 0.722043D-11 /
25034	14,19,21,21, -.123981D-10 /
25035	15,19,21,21, 0.292902D-10 /
25036	18,19,21,21, -.711769D-11 /
25037	19,19,21,21, 0.548060D-11 /
25038	2,20,21,21, -.118870D-08 /
25039	4,20,21,21, 0.104532D-08 /
25040	5,20,21,21, 0.391747D-09 /
25041	8,20,21,21, -.239658D-08 /
25042	10,20,21,21, 0.352223D-09 /
25043	11,20,21,21, -.445481D-08 /
25044	12,20,21,21, 0.181953D-09 /
25045	14,20,21,21, -.318929D-08 /
25046	15,20,21,21, 0.489070D-08 /
25047	17,20,21,21, -.713546D-09 /
25048	18,20,21,21, -.134160D-08 /
25049	19,20,21,21, 0.116136D-09 /
25050	20,20,21,21, 0.440992D-07 /
25051	2,21,21,21, 0.427716D-09 /
25052	4,21,21,21, -.343963D-09 /
25053	5,21,21,21, -.104793D-09 /
25054	8,21,21,21, 0.514330D-09 /
25055	10,21,21,21, 0.581618D-09 /
25056	11,21,21,21, 0.177895D-08 /
25057	12,21,21,21, -.116557D-09 /
25058	14,21,21,21, 0.334653D-09 /
25059	15,21,21,21, 0.137010D-08 /
25060	17,21,21,21, 0.271384D-10 /
25061	18,21,21,21, -.422303D-09 /
25062	19,21,21,21, 0.712928D-10 /
25063	20,21,21,21, 0.132226D-07 /
25064	21,21,21,21, 0.157972D-07 /
25065	1, 1,22,22, -.704175D-09 /
25066	2, 2,22,22, -.512460D-09 /
25067	1, 3,22,22, -.515361D-08 /
25068	3, 3,22,22, -.112966D-07 /
25069	2, 4,22,22, 0.805216D-09 /
25070	4, 4,22,22, -.301885D-09 /
25071	2, 5,22,22, 0.348529D-09 /
25072	4, 5,22,22, -.279737D-09 /
25073	5, 5,22,22, -.581921D-10 /
25074	1, 6,22,22, -.318653D-08 /
25075	3, 6,22,22, -.150720D-07 /
25076	6, 6,22,22, -.529669D-08 /
25077	1, 7,22,22, 0.217390D-09 /
25078	3, 7,22,22, 0.224791D-08 /
25079	6, 7,22,22, 0.192055D-08 /
25080	7, 7,22,22, -.331330D-09 /
25081	2, 8,22,22, -.151290D-08 /
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25087	6, 9,22,22, -.610941D-08 /
25088	7, 9,22,22, 0.319458D-08 /
25089	9, 9,22,22, -.120897D-07 /
25090	2,10,22,22, -.143659D-08 /
25091	4,10,22,22, 0.110155D-08 /
25092	5,10,22,22, 0.467932D-09 /
25093	8,10,22,22, -.175197D-08 /
25094	10,10,22,22, -.106554D-08 /
25095	2,11,22,22, -.457657D-08 /
25096	4,11,22,22, 0.354755D-08 /
25097	5,11,22,22, 0.152012D-08 /
25098	8,11,22,22, -.653891D-08 /
25099	10,11,22,22, -.575863D-08 /
25100	11,11,22,22, -.103401D-07 /
25101	2,12,22,22, 0.176453D-09 /
25102	4,12,22,22, -.124444D-09 /
25103	5,12,22,22, 0.125287D-10 /
25104	8,12,22,22, 0.261343D-09 /
25105	10,12,22,22, 0.223438D-09 /
25106	11,12,22,22, 0.821505D-09 /
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25108	1,13,22,22, 0.318521D-09 /
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25110	6,13,22,22, 0.716897D-08 /
25111	7,13,22,22, -.261022D-08 /
25112	9,13,22,22, 0.167843D-07 /
25113	13,13,22,22, -.661634D-08 /
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25116	5,14,22,22, -.160330D-08 /
25117	8,14,22,22, 0.522004D-08 /
25118	10,14,22,22, 0.646678D-08 /
25119	11,14,22,22, 0.154613D-07 /
25120	12,14,22,22, -.437847D-09 /
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25124	5,15,22,22, 0.103071D-08 /
25125	8,15,22,22, -.572778D-08 /
25126	10,15,22,22, -.375737D-08 /
25127	11,15,22,22, -.190952D-07 /
25128	12,15,22,22, 0.881685D-09 /
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25131	1,16,22,22, 0.542270D-08 /
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25133	6,16,22,22, 0.909085D-08 /
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25138	2,17,22,22, -.666986D-09 /
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25140	5,17,22,22, 0.213737D-09 /
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25142	10,17,22,22, -.848639D-09 /
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25144	12,17,22,22, 0.877784D-10 /
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25146	15,17,22,22, -.291695D-09 /
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25148	2,18,22,22, -.787326D-10 /
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25150	5,18,22,22, 0.694570D-10 /
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25153	11,18,22,22, -.241318D-09 /
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25155	14,18,22,22, 0.425814D-09 /
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25157	17,18,22,22, -.488365D-10 /
25158	18,18,22,22, 0.230387D-09 /
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25160	11,19,22,22, 0.167004D-10 /
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25162	15,19,22,22, 0.259012D-10 /
25163	19,19,22,22, 0.373866D-11 /
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25165	4,20,22,22, 0.508670D-09 /
25166	5,20,22,22, 0.265726D-09 /
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25170	12,20,22,22, 0.114563D-09 /
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25172	15,20,22,22, -.531016D-08 /
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25174	18,20,22,22, -.781196D-09 /
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25178	4,21,22,22, -.282119D-09 /
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25180	8,21,22,22, -.965882D-09 /
25181	10,21,22,22, 0.186076D-08 /
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25184	14,21,22,22, -.100991D-07 /
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25188	19,21,22,22, 0.278694D-09 /
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25190	21,21,22,22, 0.109385D-06 /
25191	1,22,22,22, 0.321846D-09 /
25192	3,22,22,22, 0.246807D-08 /
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25196	13,22,22,22, -.141780D-08 /
25197	16,22,22,22, 0.244824D-08 /
25198	22,22,22,22, 0.219677D-07 /
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25200	2, 2,23,23, -.610936D-09 /
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25202	3, 3,23,23, -.902536D-08 /
25203	2, 4,23,23, 0.106602D-08 /
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25205	2, 5,23,23, 0.427669D-10 /
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25208	1, 6,23,23, 0.554377D-08 /
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25210	6, 6,23,23, -.240612D-07 /
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25213	6, 7,23,23, 0.268959D-07 /
25214	7, 7,23,23, -.758861D-08 /
25215	2, 8,23,23, 0.918069D-08 /
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25217	5, 8,23,23, -.162067D-09 /
25218	8, 8,23,23, -.360476D-07 /
25219	1, 9,23,23, -.408579D-08 /
25220	3, 9,23,23, -.335515D-08 /
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25224	2,10,23,23, 0.984534D-09 /
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25228	2,11,23,23, -.282175D-08 /
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25230	5,11,23,23, -.215746D-10 /
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25232	10,11,23,23, 0.288165D-08 /
25233	11,11,23,23, -.444951D-08 /
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25236	5,12,23,23, 0.654918D-10 /
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25238	10,12,23,23, 0.299869D-09 /
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25241	1,13,23,23, -.342991D-08 /
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25250	8,14,23,23, 0.188508D-08 /
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25252	11,14,23,23, -.142318D-09 /
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25255	2,15,23,23, 0.241130D-09 /
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25259	11,15,23,23, 0.772410D-09 /
25260	12,15,23,23, 0.543444D-10 /
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25266	7,16,23,23, -.216055D-09 /
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25271	4,17,23,23, 0.232097D-08 /
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25275	11,17,23,23, 0.566564D-08 /
25276	12,17,23,23, -.671452D-09 /
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25280	2,18,23,23, 0.107768D-09 /
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25286	12,18,23,23, -.824039D-10 /
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25294	18,19,23,23, -.909367D-11 /
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25299	10,20,23,23, 0.851948D-10 /
25300	11,20,23,23, 0.969177D-10 /
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25311	11,21,23,23, -.165236D-09 /
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25313	14,21,23,23, 0.143694D-09 /
25314	15,21,23,23, 0.786995D-10 /
25315	17,21,23,23, -.245349D-10 /
25316	18,21,23,23, 0.292526D-10 /
25317	20,21,23,23, -.116011D-09 /
25318	21,21,23,23, 0.202632D-09 /
25319	1,22,23,23, -.367432D-10 /
25320	3,22,23,23, -.102226D-09 /
25321	6,22,23,23, 0.731133D-10 /
25322	7,22,23,23, -.453793D-10 /
25323	9,22,23,23, -.349368D-09 /
25324	13,22,23,23, -.258937D-09 /
25325	16,22,23,23, 0.440323D-10 /
25326	22,22,23,23, 0.211993D-09 /
25327	2,23,23,23, -.236852D-09 /
25328	4,23,23,23, 0.216729D-09 /
25329	5,23,23,23, -.118830D-09 /
25330	8,23,23,23, 0.598275D-08 /
25331	10,23,23,23, -.355666D-10 /
25332	11,23,23,23, -.298136D-08 /
25333	12,23,23,23, -.207461D-09 /
25334	14,23,23,23, 0.155180D-09 /
25335	15,23,23,23, 0.283257D-09 /
25336	17,23,23,23, 0.123770D-08 /
25337	18,23,23,23, 0.711923D-09 /
25338	19,23,23,23, -.210403D-10 /
25339	20,23,23,23, -.463886D-09 /
25340	21,23,23,23, 0.256598D-08 /
25341	23,23,23,23, 0.309676D-07 /
25342	1, 1,24,24, -.520250D-09 /
25343	2, 2,24,24, -.665298D-09 /
25344	1, 3,24,24, -.356954D-08 /
25345	3, 3,24,24, -.906912D-08 /
25346	2, 4,24,24, 0.116386D-08 /
25347	4, 4,24,24, -.506586D-09 /
25348	2, 5,24,24, 0.387556D-10 /
25349	4, 5,24,24, -.404330D-10 /
25350	5, 5,24,24, -.114284D-10 /
25351	1, 6,24,24, 0.557599D-08 /
25352	3, 6,24,24, 0.294654D-07 /
25353	6, 6,24,24, -.241342D-07 /
25354	1, 7,24,24, -.315615D-08 /
25355	3, 7,24,24, -.165542D-07 /
25356	6, 7,24,24, 0.270428D-07 /
25357	7, 7,24,24, -.762518D-08 /
25358	2, 8,24,24, 0.101693D-07 /
25359	4, 8,24,24, -.901534D-08 /
25360	5, 8,24,24, -.151459D-09 /
25361	8, 8,24,24, -.402399D-07 /
25362	1, 9,24,24, -.412355D-08 /
25363	3, 9,24,24, -.344493D-08 /
25364	6, 9,24,24, 0.318494D-08 /
25365	7, 9,24,24, -.210677D-08 /
25366	9, 9,24,24, -.180144D-07 /
25367	2,10,24,24, 0.111163D-08 /
25368	4,10,24,24, -.986656D-09 /
25369	5,10,24,24, -.121800D-10 /
25370	8,10,24,24, -.881832D-08 /
25371	10,10,24,24, -.753002D-09 /
25372	2,11,24,24, -.317690D-08 /
25373	4,11,24,24, 0.285344D-08 /
25374	5,11,24,24, -.214707D-10 /
25375	8,11,24,24, 0.266204D-07 /
25376	10,11,24,24, 0.304878D-08 /
25377	11,11,24,24, -.502658D-08 /
25378	2,12,24,24, -.380305D-09 /
25379	4,12,24,24, 0.349985D-09 /
25380	5,12,24,24, 0.456074D-10 /
25381	8,12,24,24, 0.282105D-08 /
25382	10,12,24,24, 0.311492D-09 /
25383	11,12,24,24, -.842389D-09 /
25384	12,12,24,24, -.553662D-10 /
25385	1,13,24,24, -.344543D-08 /
25386	3,13,24,24, 0.604539D-09 /
25387	6,13,24,24, -.306580D-08 /
25388	7,13,24,24, 0.144080D-08 /
25389	9,13,24,24, -.358648D-07 /
25390	13,13,24,24, -.188230D-07 /
25391	2,14,24,24, -.394516D-09 /
25392	4,14,24,24, 0.321550D-09 /
25393	5,14,24,24, 0.540714D-10 /
25394	8,14,24,24, 0.189351D-08 /
25395	10,14,24,24, 0.173725D-09 /
25396	11,14,24,24, -.878706D-10 /
25397	12,14,24,24, -.106403D-09 /
25398	14,14,24,24, -.344652D-09 /
25399	2,15,24,24, 0.246102D-09 /
25400	4,15,24,24, -.218285D-09 /
25401	8,15,24,24, -.208278D-08 /
25402	10,15,24,24, -.143199D-09 /
25403	11,15,24,24, 0.702626D-09 /
25404	12,15,24,24, 0.681053D-10 /
25405	14,15,24,24, -.134527D-09 /
25406	15,15,24,24, -.179847D-09 /
25407	1,16,24,24, 0.649384D-09 /
25408	3,16,24,24, -.584092D-10 /
25409	6,16,24,24, 0.620442D-09 /
25410	7,16,24,24, -.274340D-09 /
25411	9,16,24,24, 0.653579D-08 /
25412	13,16,24,24, 0.696705D-08 /
25413	16,16,24,24, -.737039D-09 /
25414	2,17,24,24, -.332489D-08 /
25415	4,17,24,24, 0.253296D-08 /
25416	5,17,24,24, 0.918623D-09 /
25417	8,17,24,24, 0.358623D-08 /
25418	10,17,24,24, 0.485818D-09 /
25419	11,17,24,24, 0.760920D-08 /
25420	12,17,24,24, -.794827D-09 /
25421	14,17,24,24, -.427610D-08 /
25422	15,17,24,24, -.810236D-09 /
25423	17,17,24,24, -.429114D-07 /
25424	2,18,24,24, 0.998905D-10 /
25425	4,18,24,24, -.202171D-09 /
25426	5,18,24,24, 0.406334D-10 /
25427	8,18,24,24, -.726518D-09 /
25428	10,18,24,24, -.833456D-10 /
25429	11,18,24,24, 0.256817D-09 /
25430	12,18,24,24, -.677495D-10 /
25431	14,18,24,24, 0.726089D-10 /
25432	15,18,24,24, -.408063D-10 /
25433	17,18,24,24, -.677628D-10 /
25434	18,18,24,24, 0.263768D-09 /
25435	5,19,24,24, -.150143D-10 /
25436	8,19,24,24, -.133919D-10 /
25437	12,19,24,24, 0.796498D-11 /
25438	17,19,24,24, -.838967D-11 /
25439	18,19,24,24, -.690841D-11 /
25440	2,20,24,24, 0.267235D-10 /
25441	4,20,24,24, -.205619D-10 /
25442	8,20,24,24, -.214803D-09 /
25443	10,20,24,24, 0.303501D-10 /
25444	11,20,24,24, 0.175582D-09 /
25445	12,20,24,24, 0.631990D-11 /
25446	14,20,24,24, -.648064D-11 /
25447	15,20,24,24, -.254415D-10 /
25448	17,20,24,24, -.745244D-09 /
25449	18,20,24,24, -.400338D-10 /
25450	20,20,24,24, 0.115490D-09 /
25451	5,21,24,24, -.139244D-10 /
25452	8,21,24,24, 0.422052D-09 /
25453	10,21,24,24, -.124610D-09 /
25454	11,21,24,24, -.260285D-09 /
25455	12,21,24,24, -.709674D-11 /
25456	14,21,24,24, 0.532531D-10 /
25457	15,21,24,24, 0.369255D-10 /
25458	17,21,24,24, 0.407211D-09 /
25459	18,21,24,24, 0.128298D-10 /
25460	20,21,24,24, -.800303D-10 /
25461	21,21,24,24, 0.226611D-09 /
25462	1,22,24,24, -.187823D-10 /
25463	3,22,24,24, 0.183254D-09 /
25464	6,22,24,24, -.154273D-09 /
25465	7,22,24,24, 0.997977D-10 /
25466	9,22,24,24, -.471894D-09 /
25467	13,22,24,24, -.592052D-09 /
25468	16,22,24,24, 0.103658D-09 /
25469	22,22,24,24, 0.229369D-09 /
25470	2,23,24,24, -.196181D-09 /
25471	4,23,24,24, 0.304827D-09 /
25472	5,23,24,24, -.623896D-09 /
25473	8,23,24,24, 0.205815D-07 /
25474	10,23,24,24, -.302404D-09 /
25475	11,23,24,24, -.122119D-07 /
25476	12,23,24,24, -.512828D-09 /
25477	14,23,24,24, 0.168625D-08 /
25478	15,23,24,24, 0.139040D-08 /
25479	17,23,24,24, 0.251357D-07 /
25480	18,23,24,24, 0.225656D-08 /
25481	19,23,24,24, -.639089D-10 /
25482	20,23,24,24, -.140459D-08 /
25483	21,23,24,24, 0.814681D-08 /
25484	23,23,24,24, 0.196884D-06 /
25485	1,24,24,24, -.250926D-09 /
25486	3,24,24,24, -.254442D-08 /
25487	6,24,24,24, 0.446856D-08 /
25488	7,24,24,24, -.234322D-08 /
25489	9,24,24,24, 0.149552D-08 /
25490	13,24,24,24, 0.183890D-08 /
25491	16,24,24,24, -.482706D-09 /
25492	22,24,24,24, -.330582D-08 /
25493	24,24,24,24, 0.345678D-07 /
25494	0.154815D+06,0.138717D+07,0.150436D+07 /
25495	2,25, 1, -.150852D+00 /
25496	3,25, 2, 0.171030D+00 /
25497	4,25, 1, 0.959762D-01 /
25498	4,25, 3, 0.138587D+00 /
25499	5,25, 1, -.312637D+00 /
25500	5,25, 3, 0.316354D-01 /
25501	6,25, 2, -.836317D-02 /
25502	6,25, 4, -.130681D-01 /
25503	6,25, 5, -.251909D+00 /
25504	7,25, 2, -.798669D-01 /
25505	7,25, 4, 0.148207D-01 /
25506	7,25, 5, -.528458D+00 /
25507	8,25, 1, -.215199D-01 /
25508	8,25, 3, -.670029D-01 /
25509	8,25, 6, -.241707D+00 /
25510	8,25, 7, 0.973687D-01 /
25511	9,25, 2, -.304720D-01 /
25512	9,25, 4, 0.260313D-01 /
25513	9,25, 5, -.123114D-01 /
25514	9,25, 8, 0.842405D-01 /
25515	10,25, 1, -.252102D+00 /
25516	10,25, 3, -.118469D+00 /
25517	10,25, 6, -.882117D-01 /
25518	10,25, 7, -.941455D-01 /
25519	10,25, 9, -.631002D-01 /
25520	11,25, 1, -.402277D-01 /
25521	11,25, 3, -.402113D+00 /
25522	11,25, 6, -.231453D+00 /
25523	11,25, 7, 0.180551D-01 /
25524	11,25, 9, 0.111816D+00 /
25525	12,25, 1, -.210187D+00 /
25526	12,25, 3, 0.216915D+00 /
25527	12,25, 6, -.265363D+00 /
25528	12,25, 7, -.638576D+00 /
25529	12,25, 9, -.175794D-01 /
25530	13,25, 2, -.427095D-01 /
25531	13,25, 4, 0.337207D-01 /
25532	13,25, 5, -.204641D-02 /
25533	13,25, 8, 0.269003D+00 /
25534	13,25,10, -.304461D+00 /
25535	13,25,11, 0.137999D+00 /
25536	13,25,12, -.220275D-02 /
25537	14,25, 1, -.253943D-01 /
25538	14,25, 3, -.338825D-01 /
25539	14,25, 6, 0.462261D-02 /
25540	14,25, 7, -.294122D-01 /
25541	14,25, 9, 0.110860D+00 /
25542	14,25,13, -.172407D+00 /
25543	15,25, 1, 0.878022D-01 /
25544	15,25, 3, 0.251860D+00 /
25545	15,25, 6, 0.120021D+00 /
25546	15,25, 7, 0.227325D-01 /
25547	15,25, 9, -.367243D+00 /
25548	15,25,13, 0.326721D+00 /
25549	16,25, 2, 0.129866D+00 /
25550	16,25, 4, -.105788D+00 /
25551	16,25, 5, -.361247D-01 /
25552	16,25, 8, 0.138242D+00 /
25553	16,25,10, 0.166291D+00 /
25554	16,25,11, 0.414534D+00 /
25555	16,25,12, -.171518D-01 /
25556	16,25,14, 0.521141D+00 /
25557	16,25,15, -.144302D+00 /
25558	17,25, 1, -.375942D-01 /
25559	17,25, 3, -.151460D+00 /
25560	17,25, 6, 0.155190D+00 /
25561	17,25, 7, -.902471D-01 /
25562	17,25, 9, -.156283D+00 /
25563	17,25,13, -.157589D+00 /
25564	17,25,16, 0.192922D-01 /
25565	18,25, 1, -.333217D-02 /
25566	18,25, 3, 0.871884D-01 /
25567	18,25, 6, -.139922D+00 /
25568	18,25, 7, -.326813D+00 /
25569	18,25, 9, -.972756D-02 /
25570	18,25,16, 0.136871D-01 /
25571	19,25, 1, -.845428D+00 /
25572	19,25, 3, 0.220293D+00 /
25573	19,25, 6, 0.130174D-01 /
25574	19,25, 7, 0.176212D-01 /
25575	19,25,13, -.139064D-02 /
25576	19,25,16, -.309311D-02 /
25577	20,25, 1, 0.131849D-01 /
25578	20,25, 3, -.603665D-01 /
25579	20,25, 6, -.691643D-01 /
25580	20,25, 7, 0.320454D-01 /
25581	20,25, 9, -.261372D+00 /
25582	20,25,13, 0.202370D+00 /
25583	20,25,16, -.212810D-01 /
25584	21,25, 1, -.498712D-02 /
25585	21,25, 3, -.262676D+00 /
25586	21,25, 6, -.219681D+00 /
25587	21,25, 7, 0.776488D-01 /
25588	21,25, 9, -.548929D+00 /
25589	21,25,13, 0.434628D+00 /
25590	21,25,16, -.227930D+00 /
25591	22,25, 2, -.733143D-01 /
25592	22,25, 4, 0.564608D-01 /
25593	22,25, 5, 0.229171D-01 /
25594	22,25, 8, -.549633D-01 /
25595	22,25,10, -.898551D-01 /
25596	22,25,11, -.180799D+00 /
25597	22,25,12, 0.329186D-02 /
25598	22,25,14, 0.791886D+00 /
25599	22,25,15, 0.419218D+00 /
25600	22,25,17, -.828865D-01 /
25601	22,25,18, -.574111D-02 /
25602	22,25,20, -.237941D-01 /
25603	22,25,21, -.317091D-01 /
25604	23,25, 1, 0.171577D-01 /
25605	23,25, 3, -.184726D+00 /
25606	23,25, 6, 0.343557D+00 /
25607	23,25, 7, -.186587D+00 /
25608	23,25, 9, 0.542685D+00 /
25609	23,25,13, 0.590593D+00 /
25610	23,25,16, -.107362D+00 /
25611	23,25,22, 0.913622D-02 /
25612	24,25, 2, 0.551223D-01 /
25613	24,25, 4, -.448736D-01 /
25614	24,25, 5, -.952341D-02 /
25615	24,25, 8, -.202913D+00 /
25616	24,25,10, -.352745D-01 /
25617	24,25,11, -.284557D-01 /
25618	24,25,12, 0.139144D-01 /
25619	24,25,14, 0.745748D-01 /
25620	24,25,15, 0.166133D-01 /
25621	24,25,17, 0.917924D+00 /
25622	24,25,20, 0.417881D-02 /
25623	24,25,23, 0.230513D-01 /
25624	2,25, 1, 0.282007D+00 /
25625	3,25, 2, 0.149763D+00 /
25626	4,25, 1, -.195012D+00 /
25627	4,25, 3, -.624783D-01 /
25628	5,25, 1, 0.577052D+00 /
25629	5,25, 3, -.198415D+00 /
25630	6,25, 2, -.197989D-01 /
25631	6,25, 4, 0.576241D-01 /
25632	6,25, 5, -.810548D-01 /
25633	7,25, 2, -.374934D-01 /
25634	7,25, 4, 0.172309D+00 /
25635	7,25, 5, -.167356D+00 /
25636	8,25, 1, 0.663747D-01 /
25637	8,25, 3, 0.936703D-01 /
25638	8,25, 6, -.256717D+00 /
25639	8,25, 7, 0.136171D+00 /
25640	9,25, 2, -.197803D-01 /
25641	9,25, 4, 0.251226D-01 /
25642	9,25, 5, -.103073D-01 /
25643	9,25, 8, 0.245902D+00 /
25644	10,25, 1, -.703625D-01 /
25645	10,25, 3, -.331944D-01 /
25646	10,25, 6, -.546482D-01 /
25647	10,25, 7, -.203224D-01 /
25648	10,25, 9, -.764870D-01 /
25649	11,25, 1, -.569529D-01 /
25650	11,25, 3, -.147104D+00 /
25651	11,25, 6, -.307287D-01 /
25652	11,25, 7, -.351502D-01 /
25653	11,25, 9, -.887785D-01 /
25654	12,25, 1, 0.557002D+00 /
25655	12,25, 3, -.835425D-01 /
25656	12,25, 6, -.108030D+00 /
25657	12,25, 7, -.268533D+00 /
25658	12,25, 9, 0.521727D-02 /
25659	13,25, 2, 0.191745D+00 /
25660	13,25, 4, -.147347D+00 /
25661	13,25, 5, -.612172D-01 /
25662	13,25, 8, 0.225963D+00 /
25663	13,25,10, -.119118D+00 /
25664	13,25,11, -.334401D+00 /
25665	13,25,12, 0.867453D-02 /
25666	14,25, 1, 0.681467D-01 /
25667	14,25, 3, 0.279823D+00 /
25668	14,25, 6, 0.212036D+00 /
25669	14,25, 7, -.209759D-01 /
25670	14,25, 9, -.222019D-01 /
25671	14,25,13, -.330329D-01 /
25672	15,25, 1, 0.437835D-01 /
25673	15,25, 3, 0.137726D-01 /
25674	15,25, 6, -.242876D-01 /
25675	15,25, 7, 0.245654D-01 /
25676	15,25, 9, -.234095D+00 /
25677	15,25,13, 0.943101D-01 /
25678	16,25, 2, -.859382D-01 /
25679	16,25, 4, 0.653811D-01 /
25680	16,25, 5, 0.253643D-01 /
25681	16,25, 8, -.614596D-01 /
25682	16,25,10, 0.745822D-02 /
25683	16,25,11, 0.372744D-01 /
25684	16,25,12, -.710774D-02 /
25685	16,25,14, 0.203835D+00 /
25686	16,25,15, 0.267723D+00 /
25687	17,25, 1, -.793497D-01 /
25688	17,25, 3, -.213124D+00 /
25689	17,25, 6, 0.263767D+00 /
25690	17,25, 7, -.168092D+00 /
25691	17,25, 9, -.237799D+00 /
25692	17,25,13, -.155603D+00 /
25693	17,25,16, 0.393150D-01 /
25694	18,25, 1, -.607545D-01 /
25695	18,25, 3, -.198761D+00 /
25696	18,25, 6, 0.352375D+00 /
25697	18,25, 7, 0.823772D+00 /
25698	18,25, 9, 0.275199D-01 /
25699	18,25,13, 0.329189D-02 /
25700	18,25,16, -.923451D-02 /
25701	19,25, 1, -.401815D+00 /
25702	19,25, 3, 0.112137D+00 /
25703	19,25, 6, -.390008D-02 /
25704	19,25, 7, -.167204D-01 /
25705	19,25, 9, -.118097D-02 /
25706	19,25,16, -.114079D-02 /
25707	20,25, 1, 0.175553D+00 /
25708	20,25, 3, 0.638456D+00 /
25709	20,25, 6, 0.392735D+00 /
25710	20,25, 7, -.231208D-02 /
25711	20,25, 9, -.281831D+00 /
25712	20,25,13, 0.300374D+00 /
25713	20,25,16, 0.429474D+00 /
25714	21,25, 1, 0.886370D-01 /
25715	21,25, 3, 0.363937D+00 /
25716	21,25, 6, 0.223311D+00 /
25717	21,25, 7, -.255097D-01 /
25718	21,25, 9, 0.100540D+00 /
25719	21,25,13, -.231353D+00 /
25720	21,25,16, -.744570D+00 /
25721	22,25, 2, -.862653D-01 /
25722	22,25, 4, 0.670683D-01 /
25723	22,25, 5, 0.286372D-01 /
25724	22,25, 8, -.129094D+00 /
25725	22,25,10, -.104836D+00 /
25726	22,25,11, -.483502D+00 /
25727	22,25,12, 0.201007D-01 /
25728	22,25,14, 0.365311D-01 /
25729	22,25,15, -.729330D+00 /
25730	22,25,17, -.251485D-01 /
25731	22,25,18, -.405287D-02 /
25732	22,25,20, -.247959D-01 /
25733	22,25,21, 0.344962D-01 /
25734	23,25, 1, 0.884316D-01 /
25735	23,25, 3, 0.384877D+00 /
25736	23,25, 6, -.631772D+00 /
25737	23,25, 7, 0.348602D+00 /
25738	23,25, 9, 0.220251D+00 /
25739	23,25,13, 0.157081D+00 /
25740	23,25,16, -.104362D-01 /
25741	23,25,22, 0.755319D-02 /
25742	24,25, 2, 0.784410D-01 /
25743	24,25, 4, -.718137D-01 /
25744	24,25, 5, 0.348259D-02 /
25745	24,25, 8, -.752540D+00 /
25746	24,25,10, -.855683D-01 /
25747	24,25,11, 0.282599D+00 /
25748	24,25,12, 0.238613D-01 /
25749	24,25,14, 0.180592D-02 /
25750	24,25,15, -.431628D-01 /
25751	24,25,17, -.333119D+00 /
25752	24,25,18, -.946116D-02 /
25753	24,25,20, -.517010D-02 /
25754	24,25,23, 0.804475D-02 /
25755	3,25, 1, 0.631086D-01 /
25756	4,25, 2, 0.270825D+00 /
25757	5,25, 2, 0.108133D+00 /
25758	5,25, 4, 0.162894D+00 /
25759	6,25, 1, -.885146D-02 /
25760	6,25, 3, 0.232630D-01 /
25761	7,25, 1, 0.105026D-01 /
25762	7,25, 3, -.354797D-01 /
25763	7,25, 6, -.205011D-01 /
25764	8,25, 2, -.134535D+00 /
25765	8,25, 4, 0.112396D+00 /
25766	8,25, 5, 0.338916D-01 /
25767	9,25, 1, 0.463215D-01 /
25768	9,25, 3, 0.108931D+00 /
25769	9,25, 6, 0.645404D+00 /
25770	9,25, 7, -.257623D+00 /
25771	10,25, 2, 0.661450D+00 /
25772	10,25, 4, -.522928D+00 /
25773	10,25, 5, -.181502D+00 /
25774	10,25, 8, 0.220321D-01 /
25775	11,25, 2, -.664924D-01 /
25776	11,25, 4, 0.544580D-01 /
25777	11,25, 5, 0.249111D-01 /
25778	11,25, 8, -.140346D+00 /
25779	11,25,10, 0.334652D+00 /
25780	12,25, 2, -.169885D-01 /
25781	12,25, 4, -.213626D-01 /
25782	12,25, 5, -.112141D-01 /
25783	12,25, 8, 0.351775D-02 /
25784	12,25,10, -.290224D-01 /
25785	12,25,11, 0.216574D-02 /
25786	13,25, 1, -.122439D+00 /
25787	13,25, 3, -.509050D+00 /
25788	13,25, 6, 0.280235D+00 /
25789	13,25, 7, -.232261D+00 /
25790	13,25, 9, 0.201255D-01 /
25791	14,25, 2, 0.965718D-01 /
25792	14,25, 4, -.730144D-01 /
25793	14,25, 5, -.238840D-01 /
25794	14,25, 8, 0.147366D+00 /
25795	14,25,10, 0.744827D-01 /
25796	14,25,11, 0.295909D+00 /
25797	14,25,12, -.245919D-01 /
25798	15,25, 2, 0.879092D-01 /
25799	15,25, 4, -.691310D-01 /
25800	15,25, 5, -.344369D-01 /
25801	15,25, 8, 0.137600D+00 /
25802	15,25,10, 0.532653D-01 /
25803	15,25,11, 0.362647D+00 /
25804	15,25,12, -.608888D-02 /
25805	15,25,14, -.579246D+00 /
25806	16,25, 1, 0.445772D-01 /
25807	16,25, 3, 0.327692D+00 /
25808	16,25, 6, 0.135535D+00 /
25809	16,25, 7, -.143120D-01 /
25810	16,25, 9, 0.344709D+00 /
25811	16,25,13, -.285719D+00 /
25812	17,25, 2, -.994287D-01 /
25813	17,25, 4, 0.881615D-01 /
25814	17,25, 5, 0.109859D-02 /
25815	17,25, 8, 0.729458D+00 /
25816	17,25,10, 0.160211D+00 /
25817	17,25,11, -.287569D+00 /
25818	17,25,12, -.224543D-01 /
25819	17,25,14, -.348688D-01 /
25820	17,25,15, -.436408D-01 /
25821	18,25, 2, 0.170397D+00 /
25822	18,25, 4, -.836688D-01 /
25823	18,25, 5, 0.617122D+00 /
25824	18,25,10, -.261156D-02 /
25825	18,25,11, -.107992D-01 /
25826	18,25,12, -.757086D+00 /
25827	18,25,14, -.115641D-02 /
25828	18,25,15, -.144378D-01 /
25829	18,25,17, -.423970D-02 /
25830	19,25, 2, 0.157715D+00 /
25831	19,25, 4, -.732575D-01 /
25832	19,25, 5, 0.732156D+00 /
25833	19,25, 8, 0.492363D-01 /
25834	19,25,10, 0.899606D-02 /
25835	19,25,11, 0.172479D-01 /
25836	19,25,12, 0.650796D+00 /
25837	19,25,15, 0.392341D-02 /
25838	19,25,17, -.143694D-02 /
25839	19,25,18, 0.121463D-01 /
25840	20,25, 2, -.192274D+00 /
25841	20,25, 4, 0.156199D+00 /
25842	20,25, 5, 0.730410D-01 /
25843	20,25, 8, -.288703D+00 /
25844	20,25,10, -.144004D+00 /
25845	20,25,11, -.705111D+00 /
25846	20,25,12, 0.109105D-01 /
25847	20,25,14, -.319349D+00 /
25848	20,25,15, 0.360351D+00 /
25849	20,25,17, -.506632D-01 /
25850	20,25,18, 0.101054D-01 /
25851	21,25, 2, -.153639D-01 /
25852	21,25, 4, 0.932478D-02 /
25853	21,25, 5, 0.595351D-02 /
25854	21,25, 8, 0.305636D-02 /
25855	21,25,10, -.517400D-01 /
25856	21,25,11, -.105181D+00 /
25857	21,25,12, 0.191527D-02 /
25858	21,25,14, 0.546057D+00 /
25859	21,25,15, -.373164D+00 /
25860	21,25,17, -.399534D-01 /
25861	21,25,18, -.899547D-02 /
25862	21,25,20, -.324877D-01 /
25863	22,25, 1, 0.788044D-01 /
25864	22,25, 3, 0.187825D+00 /
25865	22,25, 6, 0.886526D-01 /
25866	22,25, 7, 0.203724D-01 /
25867	22,25, 9, -.278956D+00 /
25868	22,25,13, 0.164658D+00 /
25869	22,25,16, -.397018D+00 /
25870	23,25, 2, -.661544D-01 /
25871	23,25, 4, 0.584402D-01 /
25872	23,25, 5, -.158502D-02 /
25873	23,25, 8, 0.519081D+00 /
25874	23,25,10, 0.681184D-01 /
25875	23,25,11, -.169555D+00 /
25876	23,25,12, -.153893D-01 /
25877	23,25,14, -.349163D-01 /
25878	23,25,15, 0.197066D-01 /
25879	23,25,17, -.152158D+00 /
25880	23,25,18, 0.584202D-02 /
25881	23,25,20, 0.513916D-02 /
25882	23,25,21, 0.303350D-02 /
25883	24,25, 1, -.584644D-01 /
25884	24,25, 3, -.150234D+00 /
25885	24,25, 6, 0.235879D+00 /
25886	24,25, 7, -.133356D+00 /
25887	24,25, 9, -.340895D+00 /
25888	24,25,13, -.312210D+00 /
25889	24,25,16, 0.489898D-01 /
25890	24,25,22, -.399292D-02 /
25891	*************** cut here for POLYMODE input ***************
25892
25893	==================================================
25894	Inertia Moments Derivatives w.r.t. Normal Modes
25895	==================================================
25896
25897	Units: amu^1/2.Ang
25898
25899	Ixx Ixy Iyy Ixz Iyz Izz
25900	Q( 1) 2.45108 -0.44999 2.11180 0.00000 0.00000 0.86794
25901	Q( 2) 2.44559 -0.55099 1.52327 0.00000 -0.00000 0.21004
25902	Q( 3) 1.08119 -0.00655 2.89325 0.00000 0.00000 2.51552
25903	Q( 4) 2.15390 1.05142 0.42959 0.00000 0.00000 2.58034
25904	Q( 5) 0.38676 -0.92573 2.48469 0.00000 0.00000 2.91033
25905	Q( 6) 0.05869 -0.80465 -1.43431 -0.00000 0.00000 1.27992
25906	Q( 7) 0.76319 1.33926 0.30311 0.00000 -0.00000 -1.24334
25907	Q( 8) -0.67150 -0.36793 1.28694 -0.00000 0.00000 -1.05770
25908	Q( 9) 1.27319 -0.86977 -1.23392 -0.00000 -0.00000 0.07086
25909	Q( 10) 2.85993 -1.21400 -0.87545 -0.00000 -0.00000 1.02317
25910	Q( 11) -7.85762 -2.52800 -0.81746 0.00000 0.00000 -8.61742
25911	Q( 12) 0.73139 -0.19773 0.24489 0.00000 0.00000 1.44381
25912	Q( 13) 0.70919 -3.36871 -2.32216 -0.00000 0.00000 -1.63280
25913	Q( 14) 1.18624 -4.97937 21.39971 -0.00000 -0.00000 22.59830
25914	Q( 15) -1.46921 5.11525 18.99233 -0.00021 0.00005 17.52385
25915	Q( 16) -0.00000 0.00000 0.00000 -0.72046 -1.05851 0.00000
25916	Q( 17) -0.00000 0.00000 -0.00000 0.94504 1.09132 -0.00000
25917	Q( 18) -0.00000 0.00000 -0.00000 -1.66913 1.10012 -0.00000
25918	Q( 19) -0.00000 -0.00000 0.00000 0.57234 -2.48583 -0.00000
25919	Q( 20) 0.00000 0.00000 0.00000 0.43376 0.26758 0.00000
25920	Q( 21) 0.00000 -0.00000 -0.00000 0.77118 0.04353 0.00000
25921	Q( 22) -0.00000 0.00000 0.00000 -0.61907 -0.06494 0.00000
25922	Q( 23) 0.00000 -0.00000 -0.00001 2.30593 0.59483 -0.00001
25923	Q( 24) -0.00049 0.00172 0.00639 0.62866 -0.15339 0.00590
25924
25925	==================================================
25926	Vibro-rotational Alpha Matrix
25927	==================================================
25928
25929	Vibro-Rot alpha Matrix (in cm^-1)
25930	---------------------------------
25931	A(x) B(y) C(z)
25932	Q( 1) -0.00061 0.00025 0.00019
25933	Q( 2) 0.00062 0.00008 0.00006
25934	Q( 3) -0.00156 0.00038 0.00030
25935	Q( 4) 0.00063 0.00008 0.00007
25936	Q( 5) -0.01881 -0.00022 -0.00039
25937	Q( 6) 0.00123 -0.00003 -0.00004
25938	Q( 7) -0.00167 0.00000 -0.00020
25939	Q( 8) 0.01128 0.00002 0.00020
25940	Q( 9) -0.00127 0.00024 0.00024
25941	Q( 10) 0.00219 0.00004 0.00004
25942	Q( 11) 0.00566 0.00001 0.00008
25943	Q( 12) 0.00786 -0.00069 -0.00050
25944	Q( 13) -0.00612 0.00207 0.00176
25945	Q( 14) 0.00245 0.00111 0.00106
25946	Q( 15) -0.01058 -0.00054 -0.00019
25947	Q( 16) -0.00141 0.00034 0.00027
25948	Q( 17) 0.00068 -0.00001 -0.00001
25949	Q( 18) -0.01115 -0.00001 -0.00002
25950	Q( 19) 0.00340 -0.00013 -0.00007
25951	Q( 20) 0.00326 -0.00012 -0.00009
25952	Q( 21) 0.01410 0.00047 0.00055
25953	Q( 22) 0.00088 0.00000 0.00003
25954	Q( 23) -0.00500 0.00001 -0.00003
25955	Q( 24) -0.01544 0.00335 0.00227
25956
25957	Vibro-Rot alpha Matrix (in MHz)
25958	-------------------------------
25959	A(x) B(y) C(z)
25960	Q( 1) -18.25622 7.43781 5.79475
25961	Q( 2) 18.67512 2.35422 1.72045
25962	Q( 3) -46.74330 11.32980 8.98298
25963	Q( 4) 19.03646 2.25970 2.06370
25964	Q( 5) -563.91948 -6.47186 -11.62781
25965	Q( 6) 36.84355 -0.98010 -1.15928
25966	Q( 7) -50.10021 0.13828 -5.89669
25967	Q( 8) 338.13126 0.46631 6.04538
25968	Q( 9) -38.21776 7.29803 7.25925
25969	Q( 10) 65.72834 1.14823 1.26966
25970	Q( 11) 169.61282 0.29577 2.44863
25971	Q( 12) 235.70163 -20.58781 -14.97667
25972	Q( 13) -183.39093 62.00206 52.79681
25973	Q( 14) 73.33494 33.35167 31.84333
25974	Q( 15) -317.27537 -16.23543 -5.82817
25975	Q( 16) -42.22221 10.05768 8.05413
25976	Q( 17) 20.36750 -0.33371 -0.17940
25977	Q( 18) -334.30174 -0.41312 -0.52776
25978	Q( 19) 101.88718 -3.95612 -2.12186
25979	Q( 20) 97.81821 -3.72186 -2.57939
25980	Q( 21) 422.75893 14.09983 16.54989
25981	Q( 22) 26.37574 0.10787 0.81447
25982	Q( 23) -149.78207 0.16758 -0.85248
25983	Q( 24) -462.81628 100.50211 67.97523
25984
25985	==================================================
25986	Quartic Centrifugal Distortion Constants
25987	==================================================
25988
25989	NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation.
25990
25991	Quartic Centrifugal Distortion Constants Tau Prime
25992	--------------------------------------------------
25993	cm^-1 MHz
25994	TauP aaaa -0.7002876430D-04 -0.2099409538D+01
25995	TauP bbaa -0.1165461380D-04 -0.3493965318D+00
25996	TauP bbbb -0.1807425822D-05 -0.5418526297D-01
25997	TauP ccaa 0.5095621749D-05 0.1527628969D+00
25998	TauP ccbb -0.1443450639D-05 -0.4327356150D-01
25999	TauP cccc -0.1153225974D-05 -0.3457284495D-01
26000
26001	Asymmetric Top Reduction
26002	------------------------
26003	Asymmetry parameter \| Reference formula
26004	Kappa : -0.9806180738 \| [2B-A-C]/[A-C]
26005	Delta : 0.0096909631 \| [B-C]/[A-C]
26006	Sigma : 204.9885704560 \| [2A'-B'-C']/[B'-C']
26007
26008	(A,B,C) : equilibrium rotational constants
26009	(A',B',C'): effective rotational constants
26010
26011	Constants in the Asymmetrically reduced Hamiltonian
26012	---------------------------------------------------
26013	cm^-1 MHz
26014	DELTA J : 0.3700814745D-06 0.1109476349D-01
26015	DELTA K : 0.1624674335D-04 0.4870651124D+00
26016	DELTA JK : 0.8903662487D-06 0.2669250862D-01
26017	delta J : 0.4088749045D-07 0.1225776126D-02
26018	delta K : 0.2997767789D-05 0.8987081741D-01
26019
26020	Effective Rotational Constants
26021	(Include Terms due to Quartic Centrifugal Distortion Constants)
26022	---------------------------------------------------------------
26023	Be in cm^-1 B(A) in cm^-1 B(A) in MHz
26024	a 0.708829537 0.708829519 21250.17437
26025	b 0.079108503 0.079110402 2371.67019
26026	c 0.072946181 0.072944300 2186.81511
26027
26028	Nielsen Centrifugal Distortion Constants
26029	----------------------------------------
26030	cm^-1 MHz
26031	DJ 0.3677767708D-06 0.1102567021D-01
26032	DJK 0.9041944709D-06 0.2710706829D-01
26033	DK 0.1623521983D-04 0.4867196460D+00
26034	dJ 0.4088749045D-07 0.1225776126D-02
26035	R5 -0.1026445977D-05 -0.3077207623D-01
26036	R6 -0.1152351853D-08 -0.3454663945D-04
26037
26038	Constants in the Symmetrically Reduced Hamiltonian
26039	--------------------------------------------------
26040	cm^-1 MHz
26041	D J : 0.3627694381D-06 0.1087555415D-01
26042	D JK : 0.9342384673D-06 0.2800776465D-01
26043	D K : 0.1621018317D-04 0.4859690657D+00
26044	d 1 : -0.4088749045D-07 -0.1225776126D-02
26045	d 2 : -0.3656018214D-08 -0.1096046687D-03
26046
26047
26048	Effective Rotational Constants
26049	(Include Terms due to Quartic Centrifugal Distortion Constants)
26050	---------------------------------------------------------------
26051	Be in cm^-1 B(S) in cm^-1 B(S) in MHz
26052	a 0.708829537 0.708829555 21250.17547
26053	b 0.079108503 0.079104392 2371.49001
26054	c 0.072946181 0.072950281 2186.99442
26055
26056	Wilson Centrifugal Distortion Constants
26057	---------------------------------------
26058	cm^-1 MHz
26059	DJ 0.4518564554D-06 0.1354631574D-01
26060	DJK 0.4923593989D-05 0.1476056344D+00
26061	DK 0.1213174063D-04 0.3637004344D+00
26062
26063	Nielsen Centrifugal Distortion Constants
26064	----------------------------------------
26065	cm^-1 MHz
26066	DJ 0.3677767708D-06 0.1102567021D-01
26067	DJK 0.9041944709D-06 0.2710706829D-01
26068	DK 0.1623521983D-04 0.4867196460D+00
26069	dJ 0.4088749045D-07 0.1225776126D-02
26070	R5 -0.1026445977D-05 -0.3077207623D-01
26071	R6 -0.1152351853D-08 -0.3454663945D-04
26072
26073	Rotational Constants (in cm^-1)
26074	-------------------------------
26075	equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0)
26076	Ae= 0.7088295 A00= 0.7185155 A0= 0.7185155
26077	Be= 0.0791085 B00= 0.0757676 B0= 0.0757695
26078	Ce= 0.0729462 C00= 0.0701464 C0= 0.0701445
26079
26080	Rotational Constants (in MHz)
26081	-----------------------------
26082	equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0)
26083	Ae= 21250.175 A00= 21540.552 A0= 21540.551
26084	Be= 2371.613 B00= 2271.455 B0= 2271.512
26085	Ce= 2186.871 C00= 2102.937 C0= 2102.881
26086
26087	==================================================
26088	Sextic Centrifugal Distortion Constants
26089	==================================================
26090
26091	Sextic Distortion Constants
26092	---------------------------
26093	in cm-1 in Hz
26094	Phi aaa 0.9937133170D-08 0.2979077578D+03
26095	Phi aab 0.1254356275D-08 0.3760465509D+02
26096	Phi aac -0.4460941465D-08 -0.1337356607D+03
26097	Phi abb 0.2723452680D-09 0.8164705730D+01
26098	Phi abc 0.3054273008D-09 0.9156480125D+01
26099	Phi acc 0.7280508410D-10 0.2182641512D+01
26100	Phi bbb 0.5385284324D-11 0.1614467624D+00
26101	Phi bbc 0.5725369520D-11 0.1716422601D+00
26102	Phi bcc 0.4918569393D-11 0.1474550008D+00
26103	Phi ccc 0.2864790877D-11 0.8588426988D-01
26104
26105	Asymmetric Top Reduction
26106	------------------------
26107	Asymmetry parameter \| Reference formula
26108	Kappa : -0.9806180738 \| [2B-A-C]/[A-C]
26109	Delta : 0.0096909631 \| [B-C]/[A-C]
26110	Sigma : 204.9885704560 \| [2A'-B'-C']/[B'-C']
26111
26112	(A,B,C) : equilibrium rotational constants
26113	(A',B',C'): effective rotational constants
26114
26115	Constants in the A reduced Hamiltonian
26116	--------------------------------------
26117	in cm^-1 in Hz
26118	Phi J : 0.4125037600D-11 0.1236655162D+00
26119	Phi K : 0.1363480321D-07 0.4087611170D+03
26120	Phi JK : 0.3906698171D-09 0.1171198647D+02
26121	Phi KJ : -0.4092464898D-08 -0.1226890111D+03
26122	phi j : 0.6301233615D-12 0.1889062314D-01
26123	phi k : 0.1061602909D-07 0.3182605455D+03
26124	phi jk : 0.1633826741D-09 0.4898089348D+01
26125
26126	rho : -0.2503666361D-08
26127	mu : 0.9801327603D-11
26128	nu : 0.1566536899D-13
26129	lambda : 0.3660270262D-12
26130
26131	Constants in the S reduced Hamiltonian
26132	--------------------------------------
26133	in cm^-1 in Hz
26134	H J : 0.3542613838D-11 0.1062048910D+00
26135	H K : 0.1340642002D-07 0.4019143609D+03
26136	H JK : 0.2962858460D-09 0.8882426204D+01
26137	H KJ : -0.3769115305D-08 -0.1129952342D+03
26138	h 1 : 0.6002877864D-12 0.1799617510D-01
26139	h 2 : 0.2912118811D-12 0.8730312564D-02
26140	h 3 : 0.2983557511D-13 0.8944480398D-03
26141
26142	==================================================
26143	Average Coordinates and Mean Square Amplitudes
26144	==================================================
26145
26146	NOTE: Temperature is given in K between parentheses
26147	For Cartesian and internal coords., units are given between
26148	parentheses next to each label
26149
26150	Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2)
26151	-----------------------------------------------------------
26152	Mode <Q^2> (0) <Q^2> (298.15) <Q^2> (298.15) class.
26153	1 0.017183 0.017183 0.080243
26154	2 0.019647 0.019647 0.104914
26155	3 0.020139 0.020139 0.110233
26156	4 0.022357 0.022357 0.135850
26157	5 0.024630 0.024631 0.164883
26158	6 0.036259 0.036283 0.357329
26159	7 0.040100 0.040158 0.437050
26160	8 0.041123 0.041193 0.459621
26161	9 0.048519 0.048764 0.639837
26162	10 0.051319 0.051677 0.715795
26163	11 0.057405 0.058138 0.895645
26164	12 0.070820 0.073202 1.363167
26165	13 0.203788 0.332765 11.287352
26166	14 0.424962 1.291346 49.083568
26167	15 1.313047 11.918020 468.594681
26168	16 0.016812 0.016812 0.076821
26169	17 0.019441 0.019441 0.102722
26170	18 0.039648 0.039701 0.427255
26171	19 0.044868 0.045007 0.547156
26172	20 0.061261 0.062338 1.020000
26173	21 0.116761 0.137918 3.705358
26174	22 0.198016 0.316712 10.657063
26175	23 0.910813 5.759641 225.473321
26176	24 1.313584 11.927734 468.978165
26177
26178	Average Normal Coordinates (in amu^1/2.bohr)
26179	--------------------------------------------
26180	Mode <Q> (0) <Q> (298.15)
26181	1 -0.046438 -0.302238
26182	2 -0.036167 -0.323406
26183	3 -0.065407 -0.596540
26184	4 -0.239446 -2.220855
26185	5 -0.031135 -0.201520
26186	6 0.016729 0.090140
26187	7 0.009284 0.050601
26188	8 -0.037019 -0.191704
26189	9 0.003553 0.011033
26190	10 0.023018 0.036665
26191	11 -0.011306 0.330766
26192	12 -0.038146 -0.137879
26193	13 -0.059326 -0.161114
26194	14 0.296734 0.715754
26195	15 0.637408 4.154574
26196	16 0.000000 0.000000
26197	17 0.000000 0.000000
26198	18 0.000000 0.000000
26199	19 0.000000 0.000000
26200	20 0.000000 0.000000
26201	21 0.000000 0.000000
26202	22 0.000000 0.000000
26203	23 0.000000 0.000000
26204	24 0.000000 0.000000
26205
26206	Mean Square Amplitudes of Cartesian Coordinates
26207	-----------------------------------------------
26208	Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15)
26209	X(1) (Angs) 0.057429 0.154593
26210	Y(1) (Angs) 0.018420 0.049371
26211	Z(1) (Angs) 0.021516 0.059454
26212	X(2) (Angs) 0.106991 0.134198
26213	Y(2) (Angs) 0.180511 0.301310
26214	Z(2) (Angs) 0.209179 0.332439
26215	X(3) (Angs) 0.188479 0.268338
26216	Y(3) (Angs) 0.121406 0.213223
26217	Z(3) (Angs) 0.570036 1.707483
26218	X(4) (Angs) 0.068031 0.121787
26219	Y(4) (Angs) 0.049511 0.123321
26220	Z(4) (Angs) 0.039626 0.103503
26221	X(5) (Angs) 0.234633 0.479814
26222	Y(5) (Angs) 0.113673 0.151253
26223	Z(5) (Angs) 0.111627 0.188250
26224	X(6) (Angs) 0.234633 0.479814
26225	Y(6) (Angs) 0.113673 0.151253
26226	Z(6) (Angs) 0.111627 0.188250
26227	X(7) (Angs) 0.117224 0.348262
26228	Y(7) (Angs) 0.027205 0.029006
26229	Z(7) (Angs) 0.030218 0.076268
26230	X(8) (Angs) 0.147622 0.392461
26231	Y(8) (Angs) 0.159068 0.346906
26232	Z(8) (Angs) 0.276532 0.676709
26233	X(9) (Angs) 0.284435 0.736217
26234	Y(9) (Angs) 0.125952 0.205614
26235	Z(9) (Angs) 0.151668 0.326310
26236	X(10) (Angs) 0.284435 0.736217
26237	Y(10) (Angs) 0.125952 0.205614
26238	Z(10) (Angs) 0.151668 0.326310
26239
26240	Average Cartesian Coordinates
26241	-----------------------------
26242	Label Se <S> = Sz (0) <S> = Sz (298.15)
26243	X(1) (Angs) -1.718385 -1.759862 -1.937927
26244	Y(1) (Angs) -0.088381 -0.079394 -0.006532
26245	Z(1) (Angs) 0.000000 0.000003 0.000019
26246	X(2) (Angs) -0.453819 -0.500466 -0.644288
26247	Y(2) (Angs) 0.413787 0.395075 0.196182
26248	Z(2) (Angs) -0.000000 0.000008 0.000051
26249	X(3) (Angs) -2.282503 -2.250907 -1.747134
26250	Y(3) (Angs) 1.127976 1.029245 0.247681
26251	Z(3) (Angs) -0.000000 -0.000105 -0.000682
26252	X(4) (Angs) 1.611991 1.634758 1.643518
26253	Y(4) (Angs) 0.721680 0.708967 0.574823
26254	Z(4) (Angs) -0.000000 0.000005 0.000034
26255	X(5) (Angs) 1.950826 1.938256 1.774832
26256	Y(5) (Angs) 1.215626 1.214391 1.142054
26257	Z(5) (Angs) 0.814716 0.799668 0.709720
26258	X(6) (Angs) 1.950826 1.938239 1.774724
26259	Y(6) (Angs) 1.215626 1.214396 1.142092
26260	Z(6) (Angs) -0.814716 -0.799661 -0.709674
26261	X(7) (Angs) 2.057605 2.124364 2.473003
26262	Y(7) (Angs) -0.674749 -0.673962 -0.636640
26263	Z(7) (Angs) -0.000000 -0.000005 -0.000030
26264	X(8) (Angs) 3.144279 3.189732 3.366903
26265	Y(8) (Angs) -0.806516 -0.776091 -0.463562
26266	Z(8) (Angs) 0.000000 -0.000020 -0.000129
26267	X(9) (Angs) 1.653514 1.753206 2.336184
26268	Y(9) (Angs) -1.177930 -1.192107 -1.231839
26269	Z(9) (Angs) 0.877589 0.857740 0.707346
26270	X(10) (Angs) 1.653514 1.753182 2.336023
26271	Y(10) (Angs) -1.177930 -1.192102 -1.231809
26272	Z(10) (Angs) -0.877589 -0.857740 -0.707348
26273
26274	Internal coordinates for the Equilibrium structure (Se)
26275	Interatomic distances:
26276	1 2 3 4 5
26277	1 S 0.000000
26278	2 H 1.360625 0.000000
26279	3 H 1.340803 1.963199 0.000000
26280	4 N 3.427478 2.088629 3.915630 0.000000
26281	5 H 3.978355 2.662522 4.311904 1.011214 0.000000
26282	6 H 3.978355 2.662522 4.311904 1.011214 1.629431
26283	7 C 3.821247 2.737182 4.699612 1.465805 2.061233
26284	8 H 4.915406 3.799401 5.761269 2.164090 2.485388
26285	9 H 3.650614 2.782908 4.645384 2.092941 2.412770
26286	10 H 3.650614 2.782908 4.645384 2.092941 2.946422
26287	6 7 8 9 10
26288	6 H 0.000000
26289	7 C 2.061233 0.000000
26290	8 H 2.485388 1.094633 0.000000
26291	9 H 2.946422 1.089332 1.769319 0.000000
26292	10 H 2.412770 1.089332 1.769319 1.755178 0.000000
26293	Interatomic angles:
26294	H2-S1-H3= 93.2224 S1-H2-N4=166.8187 H3-H2-N4=150.1898
26295	S1-H2-H5=161.9032 H3-H2-H5=137.0295 H2-N4-H5=113.7923
26296	S1-H2-H6=161.9032 H3-H2-H6=137.0295 H2-N4-H6=113.7923
26297	H2-H6-H5= 72.182 H5-N4-H6=107.3521 S1-H2-C7=134.9081
26298	H3-H2-C7=177.8995 H2-N4-C7= 99.2213 H2-H5-C7= 69.491
26299	H5-N4-C7=111.3143 H2-H6-C7= 69.491 H6-N4-C7=111.3143
26300	H5-H6-C7= 66.718 H2-N4-H8=126.5995 H2-H5-H8= 95.0686
26301	H5-N4-H8= 96.182 H2-H6-H8= 95.0686 H6-N4-H8= 96.182
26302	H5-H6-H8= 70.8646 H2-C7-H8=163.4803 N4-C7-H8=114.6122
26303	H5-C7-H8= 99.3128 H6-C7-H8= 99.3128 S1-H2-H9=119.5173
26304	H3-H2-H9=155.9837 H2-N4-H9= 83.444 H2-H5-H9= 66.292
26305	H5-N4-H9= 95.6741 H6-H2-H9= 65.471 H6-N4-H9=140.7624
26306	H6-H5-H9= 91.4932 H2-C7-H9= 80.9869 N4-C7-H9=109.1039
26307	H5-C7-H9= 94.9326 H6-C7-H9=136.2893 H2-H9-H8=111.1951
26308	N4-H9-H8= 67.5553 H5-H9-H8= 71.0346 H6-H8-H9= 85.9168
26309	H8-C7-H9=108.2192 S1-H2-H10=119.5173 H3-H2-H10=155.9837
26310	H2-N4-H10= 83.444 H5-H2-H10= 65.471 H5-N4-H10=140.7624
26311	H2-H6-H10= 66.292 H6-N4-H10= 95.6741 H5-H6-H10= 91.4932
26312	H2-C7-H10= 80.9869 N4-C7-H10=109.1039 H5-C7-H10=136.2893
26313	H6-C7-H10= 94.9326 H2-H10-H8=111.1951 N4-H10-H8= 67.5553
26314	H5-H8-H10= 85.9168 H6-H10-H8= 71.0346 H8-C7-H10=108.2192
26315	H2-H10-H9= 71.6181 N4-H10-H9= 65.209 H5-H9-H10= 88.5068
26316	H6-H10-H9= 88.5068 H9-C7-H10=107.3407 H8-H9-H10= 60.264
26317	Dihedral angles:
26318	N4-H2-S1-H3= 180. H5-H2-S1-H3= 99.9 H5-N4-H2-S1=-118.3
26319	H5-N4-H2-H3= 61.7 H6-H2-S1-H3= -99.9 H6-N4-H2-S1= 118.3
26320	H6-N4-H2-H3= -61.7 H5-H6-H2-S1=-169.59 H5-H6-H2-H3= 110.18
26321	H6-N4-H5-H2= 126.85 C7-H2-S1-H3= 180. C7-N4-H2-S1= 0.
26322	C7-N4-H2-H3= 180. C7-H5-H2-S1= 98.44 C7-H5-H2-H3= 178.66
26323	C7-N4-H5-H2=-111.1 C7-H6-H2-S1= -98.44 C7-H6-H2-H3=-178.66
26324	C7-N4-H6-H2= 111.1 C7-H5-H6-H2= 74.79 C7-N4-H6-H5=-122.05
26325	H8-N4-H2-S1= 0. H8-N4-H2-H3= 180. H8-H5-H2-S1= 101.56
26326	H8-H5-H2-H3=-178.21 H8-N4-H5-H2=-134.68 H8-H6-H2-S1=-101.56
26327	H8-H6-H2-H3= 178.21 H8-N4-H6-H2= 134.68 H8-H6-H5-H2=-102.11
26328	H8-N4-H6-H5= -98.47 H8-C7-H2-S1= 180. H8-C7-H2-H3= 180.
26329	H8-C7-N4-H2= 180. H8-C7-H5-H2= 172.82 H8-C7-N4-H5= -59.86
26330	H8-C7-H6-H2=-172.82 H8-C7-N4-H6= 59.86 H8-C7-H6-H5= -94.05
26331	H9-H2-S1-H3= 158.75 H9-N4-H2-S1= -24.97 H9-N4-H2-H3= 155.03
26332	H9-H5-H2-S1= 69.74 H9-H5-H2-H3= 149.97 H9-N4-H5-H2= -85.32
26333	H9-N4-H6-H2= 110.04 H9-H5-H6-H2= 64.48 H9-N4-H6-H5=-123.12
26334	H9-C7-H2-S1= -54.66 H9-C7-H2-H3= -54.66 H9-C7-N4-H2= -58.49
26335	H9-C7-H5-H2= -77.78 H9-C7-N4-H5= 61.64 H9-C7-H6-H2= -43.77
26336	H9-C7-N4-H6=-178.63 H9-C7-H6-H5= 35.01 H8-H9-H2-S1= 147.26
26337	H8-H9-H2-H3=-175.36 H8-H9-N4-H2= 153.36 H8-H9-H5-H2= 128.73
26338	H8-H9-N4-H5= -93.27 H9-H8-H6-H2= -12.59 H8-H9-N4-H6= 33.27
26339	H8-H9-H5-H6= 58.96 H9-C7-H8-N4=-121.99 H9-C7-H8-H5= -98.38
26340	H9-C7-H8-H6=-145.6 H10-H2-S1-H3=-158.75 H10-N4-H2-S1= 24.97
26341	H10-N4-H2-H3=-155.03 H10-N4-H5-H2=-110.04 H10-H6-H2-S1= -69.74
26342	H10-H6-H2-H3=-149.97 H10-N4-H6-H2= 85.32 H10-H6-H5-H2= -64.48
26343	H10-N4-H6-H5=-147.83 H10-C7-H2-S1= 54.66 H10-C7-H2-H3= 54.66
26344	H10-C7-N4-H2= 58.49 H10-C7-H5-H2= 43.77 H10-C7-N4-H5= 178.63
26345	H10-C7-H6-H2= 77.78 H10-C7-N4-H6= -61.64 H10-C7-H6-H5= 156.55
26346	H8-H10-H2-S1=-147.26 H8-H10-H2-H3= 175.36 H8-H10-N4-H2=-153.36
26347	H10-H8-H5-H2= 12.59 H8-H10-N4-H5= -33.27 H8-H10-H6-H2=-128.73
26348	H8-H10-N4-H6= 93.27 H8-H10-H6-H5= -58.96 H10-C7-H8-N4= 121.99
26349	H10-C7-H8-H5= 145.6 H10-C7-H8-H6= 98.38 H9-H10-H2-S1=-100.84
26350	H9-H10-H2-H3=-138.23 H10-H9-N4-H2= 86.96 H10-H9-H5-H2= 69.77
26351	H10-H9-N4-H5=-159.67 H9-H10-H6-H2= -69.77 H10-H9-N4-H6= -33.13
26352	H9-H10-H6-H5= 0. H10-C7-H9-H2= -77.54 H10-C7-H9-N4=-118.1
26353	H10-C7-H9-H5=-141.91 H10-C7-H9-H6=-117.19 H8-H9-H10-H2=-128.95
26354	H8-H9-H10-N4= -77.26 H10-H9-H8-H5= 99.47 H8-H9-H10-H6= -68.93
26355	H10-C7-H9-H8= 116.59
26356
26357	Internal coordinates for the vibrationally average structure at 0K (Sz)
26358	Interatomic distances:
26359	1 2 3 4 5
26360	1 S 0.000000
26361	2 H 1.345808 0.000000
26362	3 H 1.212520 1.861777 0.000000
26363	4 N 3.484962 2.158173 3.898842 0.000000
26364	5 H 3.998678 2.694086 4.268840 0.993491 0.000000
26365	6 H 3.998664 2.694075 4.268784 0.993491 1.599328
26366	7 C 3.929468 2.834179 4.695094 1.467040 2.059123
26367	8 H 4.998386 3.871587 5.732345 2.150195 2.483487
26368	9 H 3.783582 2.886848 4.658672 2.088976 2.414300
26369	10 H 3.783559 2.886831 4.658610 2.088975 2.927877
26370	6 7 8 9 10
26371	6 H 0.000000
26372	7 C 2.059123 0.000000
26373	8 H 2.483485 1.070252 0.000000
26374	9 H 2.927878 1.068624 1.724072 0.000000
26375	10 H 2.414302 1.068624 1.724072 1.715480 0.000000
26376	Interatomic angles:
26377	H2-S1-H3= 93.2462 S1-H2-N4=167.7194 H3-H2-N4=151.722
26378	S1-H2-H5=162.6132 H3-H2-H5=138.375 H2-N4-H5=112.1003
26379	S1-H2-H6=162.6126 H3-H2-H6=138.3716 H2-N4-H6=112.0994
26380	H2-H6-H5= 72.7335 H5-N4-H6=107.2018 S1-H2-C7=137.1964
26381	H3-H2-C7=177.755 H2-N4-C7=101.1328 H2-H5-C7= 71.799
26382	H5-N4-C7=112.1864 H2-H6-C7= 71.7992 H6-N4-C7=112.1864
26383	H6-H5-C7= 67.148 H2-N4-H8=127.9545 H2-H5-H8= 96.7093
26384	H5-N4-H8= 97.4958 H2-H6-H8= 96.7096 H6-N4-H8= 97.4956
26385	H5-H6-H8= 71.2166 H2-C7-H8=163.3158 N4-C7-H8=114.9716
26386	H5-C7-H8=100.2234 H6-C7-H8=100.2232 S1-H2-H9=122.4601
26387	H3-H2-H9=157.1135 H2-N4-H9= 85.6262 H2-H5-H9= 68.5693
26388	H5-N4-H9= 96.6129 H6-H2-H9= 63.1746 H6-N4-H9=140.9097
26389	H6-H5-H9= 91.3785 H2-C7-H9= 82.0227 N4-C7-H9=109.9471
26390	H5-C7-H9= 95.8283 H6-C7-H9=136.467 H2-H9-H8=111.7143
26391	N4-H9-H8= 67.8748 H5-H9-H8= 71.5577 H6-H8-H9= 86.1992
26392	H8-C7-H9=107.4264 S1-H2-H10=122.4596 H3-H2-H10=157.1078
26393	H2-N4-H10= 85.6256 H5-H2-H10= 63.1746 H5-N4-H10=140.9097
26394	H2-H6-H10= 68.569 H6-N4-H10= 96.613 H5-H6-H10= 91.3783
26395	H2-C7-H10= 82.0218 N4-C7-H10=109.947 H5-C7-H10=136.4669
26396	H6-C7-H10= 95.8285 H2-H10-H8=111.7151 N4-H10-H8= 67.8749
26397	H5-H8-H10= 86.1991 H6-H10-H8= 71.5576 H8-C7-H10=107.4264
26398	H2-H10-H9= 72.7158 N4-H10-H9= 65.7573 H5-H9-H10= 88.6216
26399	H6-H10-H9= 88.6216 H9-C7-H10=106.7695 H8-H10-H9= 60.1647
26400	Dihedral angles:
26401	N4-H2-S1-H3=-179.99 H5-H2-S1-H3= 96.64 H5-N4-H2-S1=-119.69
26402	H5-N4-H2-H3= 60.32 H6-H2-S1-H3= -96.63 H6-N4-H2-S1= 119.69
26403	H6-N4-H2-H3= -60.3 H5-H6-H2-S1=-173.05 H5-H6-H2-H3= 110.48
26404	H6-N4-H5-H2= 123.42 C7-H2-S1-H3=-179.99 C7-N4-H2-S1= 0.
26405	C7-N4-H2-H3=-179.99 C7-H5-H2-S1= 102.07 C7-H5-H2-H3= 178.55
26406	C7-N4-H5-H2=-113. C7-H6-H2-S1=-102.07 C7-H6-H2-H3=-178.54
26407	C7-N4-H6-H2= 112.99 C7-H5-H6-H2= 77.06 C7-N4-H6-H5=-123.58
26408	H8-N4-H2-S1= 0. H8-N4-H2-H3=-179.99 H8-H5-H2-S1= 105.14
26409	H8-H5-H2-H3=-178.38 H8-N4-H5-H2=-136.3 H8-H6-H2-S1=-105.14
26410	H8-H6-H2-H3= 178.39 H8-N4-H6-H2= 136.3 H8-H6-H5-H2=-103.59
26411	H8-N4-H6-H5=-100.28 H8-C7-H2-S1= 180. H8-C7-H2-H3= 179.9
26412	H8-C7-N4-H2= 180. H8-C7-H5-H2= 172.79 H8-C7-N4-H5= -60.37
26413	H8-C7-H6-H2=-172.79 H8-C7-N4-H6= 60.37 H8-C7-H5-H6= 94.36
26414	H9-H2-S1-H3= 159.39 H9-N4-H2-S1= -24.32 H9-N4-H2-H3= 155.69
26415	H9-H5-H2-S1= 74.47 H9-H5-H2-H3= 150.96 H9-N4-H5-H2= -87.95
26416	H9-N4-H6-H2= 111.67 H9-H5-H6-H2= 67.03 H9-N4-H6-H5=-124.91
26417	H9-C7-H2-S1= -54.15 H9-C7-H2-H3= -54.24 H9-C7-N4-H2= -58.64
26418	H9-C7-H5-H2= -78.28 H9-C7-N4-H5= 60.99 H9-C7-H6-H2= -43.62
26419	H9-C7-N4-H6=-178.26 H9-C7-H5-H6=-156.72 H8-H9-H2-S1= 148.2
26420	H8-H9-H2-H3=-175.74 H8-H9-N4-H2= 154.08 H8-H9-H5-H2= 129.72
26421	H8-H9-N4-H5= -94.15 H9-H8-H6-H2= -12.48 H8-H9-N4-H6= 33.8
26422	H8-H9-H5-H6= 58.9 H9-C7-H8-N4=-122.73 H9-C7-H8-H5= -99.48
26423	H9-C7-H8-H6=-145.97 H10-H2-S1-H3=-159.38 H10-N4-H2-S1= 24.32
26424	H10-N4-H2-H3=-155.67 H10-N4-H5-H2=-111.67 H10-H6-H2-S1= -74.47
26425	H10-H6-H2-H3=-150.95 H10-N4-H6-H2= 87.95 H10-H6-H5-H2= -67.03
26426	H10-N4-H6-H5=-148.63 H10-C7-H2-S1= 54.14 H10-C7-H2-H3= 54.05
26427	H10-C7-N4-H2= 58.64 H10-C7-H5-H2= 43.62 H10-C7-N4-H5= 178.26
26428	H10-C7-H6-H2= 78.28 H10-C7-N4-H6= -60.99 H10-C7-H5-H6= -34.81
26429	H8-H10-H2-S1=-148.2 H8-H10-H2-H3= 175.73 H8-H10-N4-H2=-154.08
26430	H10-H8-H5-H2= 12.48 H8-H10-N4-H5= -33.8 H8-H10-H6-H2=-129.73
26431	H8-H10-N4-H6= 94.15 H8-H10-H6-H5= -58.9 H10-C7-H8-N4= 122.73
26432	H10-C7-H8-H5= 145.97 H10-C7-H8-H6= 99.48 H9-H10-H2-S1=-101.42
26433	H9-H10-H2-H3=-137.49 H9-H10-N4-H2= -88.03 H10-H9-H5-H2= 70.83
26434	H9-H10-N4-H5= 32.26 H9-H10-H6-H2= -70.83 H9-H10-N4-H6= 160.2
26435	H10-H9-H5-H6= 0. H10-C7-H9-H2= -79.13 H10-C7-H9-N4=-119.24
26436	H10-C7-H9-H5=-142.36 H10-C7-H9-H6=-118.11 H9-H10-H8-N4= -73.87
26437	H8-H10-H9-H5= 69.45 H9-H10-H8-H6= -99.32 H10-C7-H9-H8= 114.99
26438
26439	Internal coordinates for the vibr. average structure at 298.15K (Sa)
26440	Interatomic distances:
26441	1 2 3 4 5
26442	1 S 0.000000
26443	2 H 1.309425 0.000000
26444	3 H 0.317847 1.104048 0.000000
26445	4 N 3.628322 2.318928 3.406397 0.000000
26446	5 H 3.950634 2.692666 3.702543 0.917959 0.000000
26447	6 H 3.950542 2.692597 3.702178 0.917984 1.419394
26448	7 C 4.455709 3.226623 4.311796 1.468226 2.038367
26449	8 H 5.324482 4.065086 5.163259 2.012039 2.369932
26450	9 H 4.502190 3.379752 4.400429 2.060123 2.439363
26451	10 H 4.502035 3.379619 4.400050 2.060066 2.821036
26452	6 7 8 9 10
26453	6 H 0.000000
26454	7 C 2.038400 0.000000
26455	8 H 2.369939 0.910502 0.000000
26456	9 H 2.821122 0.934539 1.467363 0.000000
26457	10 H 2.439358 0.934500 1.467337 1.414695 0.000000
26458	Interatomic angles:
26459	S1-H3-H2=124.2152 S1-H2-N4=179.5083 H3-H2-N4=167.9288
26460	S1-H2-H5=160.3847 H3-H2-H5=151.7901 H2-N4-H5=104.0059
26461	S1-H2-H6=160.3802 H3-H2-H6=151.7456 H2-N4-H6=103.9997
26462	H2-H6-H5= 74.7207 H5-N4-H6=101.2688 H2-N4-C7=115.0018
26463	H2-H5-C7= 84.8032 H5-N4-C7=115.4092 H2-H6-C7= 84.8044
26464	H6-N4-C7=115.4105 H6-H5-C7= 69.626 H2-N4-H8=139.5324
26465	H2-H5-H8=106.6548 H5-N4-H8=101.3287 H2-H6-H8=106.6568
26466	H6-N4-H8=101.3282 H6-H5-H8= 72.5752 N4-C7-H8=113.4413
26467	H5-C7-H8= 99.813 H6-C7-H8= 99.8113 H2-N4-H9=100.8662
26468	H2-H5-H9= 82.2205 H5-N4-H9=103.201 H2-H6-H9= 75.5692
26469	H6-N4-H9=139.4029 H6-H5-H9= 89.9467 N4-C7-H9=116.2806
26470	H5-C7-H9=104.0078 H6-C7-H9=140.275 N4-H8-H9= 70.641
26471	H5-H8-H9= 74.8368 H6-H8-H9= 91.5569 H8-C7-H9=105.36
26472	H2-N4-H10=100.8625 H2-H5-H10= 75.566 H5-N4-H10=139.4017
26473	H2-H6-H10= 82.218 H6-N4-H10=103.2035 H5-H6-H10= 89.9429
26474	N4-C7-H10=116.2781 H5-C7-H10=140.2724 H6-C7-H10=104.0068
26475	N4-H8-H10= 70.6391 H5-H8-H10= 91.5538 H6-H8-H10= 74.8367
26476	H8-C7-H10=105.3605 N4-H10-H9= 69.9206 H5-H9-H10= 90.0531
26477	H6-H10-H9= 90.0573 H9-C7-H10= 98.3851 H8-H10-H9= 61.181
26478	Dihedral angles:
26479	N4-H2-H3-S1= 180. H5-H2-H3-S1=-146.02 H5-N4-H2-S1= 53.04
26480	H5-N4-H2-H3= 53.01 H6-H2-H3-S1= 146.26 H6-N4-H2-S1= -52.61
26481	H6-N4-H2-H3= -52.64 H5-H6-H2-S1= 140.05 H5-H6-H2-H3= 120.66
26482	H6-N4-H5-H2= 107.69 C7-N4-H2-S1=-179.79 C7-N4-H2-H3=-179.81
26483	C7-H5-H2-S1= 149.68 C7-H5-H2-H3= 169.21 C7-N4-H5-H2=-126.92
26484	C7-H6-H2-S1=-149.68 C7-H6-H2-H3=-169.07 C7-N4-H6-H2= 126.92
26485	C7-H5-H6-H2= 90.08 C7-N4-H6-H5=-125.38 H8-N4-H2-S1=-179.78
26486	H8-N4-H2-H3=-179.81 H8-H5-H2-S1= 153.9 H8-H5-H2-H3= 173.42
26487	H8-N4-H5-H2=-148.17 H8-H6-H2-S1=-153.89 H8-H6-H2-H3=-173.28
26488	H8-N4-H6-H2= 148.17 H8-H5-H6-H2= 113.4 H8-N4-H6-H5=-104.13
26489	H8-C7-N4-H2= 179.99 H8-C7-H5-H2= 169.29 H8-C7-N4-H5= -58.86
26490	H8-C7-H6-H2=-169.3 H8-C7-N4-H6= 58.86 H8-C7-H5-H6= 93.68
26491	H9-N4-H2-S1= 159.75 H9-N4-H2-H3= 159.72 H9-H5-H2-S1= 127.87
26492	H9-H5-H2-H3= 147.4 H9-N4-H5-H2=-104.96 H9-H6-H2-S1=-157.81
26493	H9-H6-H2-H3=-177.21 H9-N4-H6-H2= 126.12 H9-H5-H6-H2= 81.95
26494	H9-N4-H6-H5=-126.18 H9-C7-N4-H2= -57.59 H9-C7-H5-H2= -82.04
26495	H9-C7-N4-H5= 63.56 H9-C7-H6-H2= -40.34 H9-C7-N4-H6=-178.72
26496	H9-C7-H5-H6=-157.64 H9-H8-N4-H2= -30.74 H9-H8-H5-H2= -48.48
26497	H9-H8-N4-H5= 97.23 H9-H8-H6-H2= -7.33 H9-H8-N4-H6=-158.69
26498	H9-H8-H5-H6=-116.01 H9-C7-H8-N4=-128.29 H9-C7-H8-H5=-107.59
26499	H9-C7-H8-H6=-148.98 H10-N4-H2-S1=-159.32 H10-N4-H2-H3=-159.35
26500	H10-H5-H2-S1= 157.82 H10-H5-H2-H3= 177.34 H10-N4-H5-H2=-126.12
26501	H10-H6-H2-S1=-127.87 H10-H6-H2-H3=-147.26 H10-N4-H6-H2= 104.95
26502	H10-H6-H5-H2= -81.95 H10-N4-H6-H5=-147.35 H10-C7-N4-H2= 57.58
26503	H10-C7-H5-H2= 40.33 H10-C7-N4-H5= 178.72 H10-C7-H6-H2= 82.03
26504	H10-C7-N4-H6= -63.56 H10-C7-H5-H6= -35.28 H10-H8-N4-H2= 30.72
26505	H10-H8-H5-H2= 7.32 H10-H8-N4-H5= 158.68 H10-H8-H6-H2= 48.47
26506	H10-H8-N4-H6= -97.23 H10-H8-H5-H6= -60.21 H10-C7-H8-N4= 128.28
26507	H10-C7-H8-H5= 148.97 H10-C7-H8-H6= 107.59 H9-H10-N4-H2= -94.03
26508	H10-H9-H5-H2= 74.58 H9-H10-N4-H5= 33.03 H9-H10-H6-H2= -74.59
26509	H9-H10-N4-H6= 158.63 H9-H10-H6-H5= 0. H10-C7-H9-N4=-124.88
26510	H10-C7-H9-H5=-146.93 H10-C7-H9-H6=-124.07 H9-H10-H8-N4= -78.85
26511	H9-H10-H8-H5= -70.92 H9-H10-H8-H6=-101.83 H10-C7-H9-H8= 108.55
26512
26513	==================================================
26514	Vibrational Average of Electric-Field Properties
26515	==================================================
26516
26517	Electric dipole
26518	---------------
26519	------------------------------------------------------------------------
26520	Property at reference geometry, Unit: Debye
26521	------------------------------------------------------------------------
26522	X= 2.8282 Y= 1.1127 Z= -0.0000
26523	------------------------------------------------------------------------
26524	Temperature: 0K, Unit: Debye
26525	------------------------------------------------------------------------
26526	X= 2.6461 Y= 1.0410 Z= -0.0001
26527	------------------------------------------------------------------------
26528	Temperature: 298K, Unit: Debye
26529	------------------------------------------------------------------------
26530	X= 2.5361 Y= 0.5616 Z= 0.0422
26531
26532	==================================================
26533	Magnetic-Field Properties Data Sources
26534	==================================================
26535
26536	Available properties:
26537	---------------------
26538	- Nuclear quadrupole tensors
26539
26540
26541	==================================================
26542	Nuclear Magnetic Resonance Spectroscopy
26543	==================================================
26544
26545	Nuclear quadrupole tensors
26546	--------------------------
26547	------------------------------------------------------------------------
26548	Property at reference geometry
26549	------------------------------------------------------------------------
26550	NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI] (MHz):
26551	Baa -0.6089 2.924 1.044 0.976 -0.0141 0.9999 -0.0000
26552	4 N(14) Bbb -0.4278 2.055 0.733 0.685 -0.0000 0.0000 1.0000
26553	Bcc 1.0367 -4.979 -1.777 -1.661 0.9999 0.0141 0.0000
26554
26555	------------------------------------------------------------------------
26556	Temperature: 0K
26557	------------------------------------------------------------------------
26558	NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI] (MHz):
26559	Baa -0.5950 2.857 1.020 0.953 -0.0496 0.9988 0.0001
26560	4 N(14) Bbb -0.3568 1.714 0.612 0.572 0.0000 -0.0001 1.0000
26561	Bcc 0.9518 -4.571 -1.631 -1.525 0.9988 0.0496 -0.0000
26562
26563	------------------------------------------------------------------------
26564	Temperature: 298K
26565	------------------------------------------------------------------------
26566	NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI] (MHz):
26567	Baa -0.6173 2.965 1.058 0.989 -0.3757 0.9267 0.0001
26568	4 N(14) Bbb -0.0793 0.381 0.136 0.127 0.0004 0.0000 1.0000
26569	Bcc 0.6966 -3.346 -1.194 -1.116 0.9267 0.3757 -0.0003
26570
26571
26572	==================================================
26573	Resonance Analysis
26574	==================================================
26575
26576	Thresholds
26577	----------
26578	1-2 Fermi resonances:
26579	- Maximum Frequency difference (cm^-1) : 200.000
26580	- Minimum Difference PT2 vs Variational (cm^-1) : 1.000
26581	2-2 Darling-Dennison resonances:
26582	- Maximum Frequency difference (cm^-1) : 100.000
26583	- Minimum value of off-diagonal term (cm^-1) : 10.000
26584	1-1 Darling-Dennison resonances:
26585	- Maximum Frequency difference (cm^-1) : 100.000
26586	- Minimum value of off-diagonal term (cm^-1) : 10.000
26587
26588	Fermi resonances
26589	----------------
26590
26591	I J + K Freq. Diff. Red. Cubic Const. PT2-Variat.Diff.
26592	1 6 6 183.005 232.104 1.850
26593	2 7 7 61.592 107.339 2.219
26594	3 8 8 61.401 158.104 10.544
26595	3 7 7 -13.249 67.161 34.176
26596	3 7 8 24.076 -42.076 3.509
26597	3 18 18 -47.473 101.486 3.873
26598	5 9 9 -37.331 118.638 14.875
26599	6 12 12 -39.805 218.635 141.519
26600	11 20 23 -0.091 -4.387 7650.582
26601	17 18 7 77.001 74.309 1.044
26602	19 11 22 -10.994 25.034 4.618
26603	21 13 24 174.349 167.751 2.335
26604	22 13 24 -37.219 74.514 9.343
26605
26606	13 Active Fermi resonances over 13
26607
26608	Darling-Dennison resonances
26609	---------------------------
26610
26611	(2-2) I J K L Freq. Diff. Darl. Denn.
26612	15 15 24 24 0.03750 -32.483
26613	17 17 2 2 65.04265 -118.493
26614	18 18 7 7 34.22426 11.399
26615	22 22 13 13 17.22008 -46.985
26616	23 23 24 24 40.53178 -117.061
26617
26618	5 Active 2-2 Darling-Dennison resonances over 5
26619
26620	(1-1) I J Freq. Diff. Darl. Denn.
26621	2 3 74.84062 93.918
26622	14 15 95.81181 -138.634
26623	15 24 0.01875 0.725
26624	23 24 20.26589 959.742
26625
26626	4 Active 1-1 Darling-Dennison resonances over 4
26627
26628	==================================================
26629	Anharmonic X Matrix
26630	==================================================
26631
26632	PT2 model: Deperturbed VPT2 (DVPT2)
26633	Ref.: V. Barone, J. Chem. Phys. 122, 1, 014108 (2005)
26634
26635	Coriolis contributions to X Matrix (in cm^-1)
26636	---------------------------------------------
26637	1 2 3 4 5
26638	1 0.000000D+00
26639	2 0.135460D-05 0.000000D+00
26640	3 0.390182D-05 0.154029D-03 0.000000D+00
26641	4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
26642	5 0.530549D-05 0.121083D-04 0.152013D-04 0.216249D-04 0.000000D+00
26643	6 0.436421D-02 0.277989D-03 0.441099D-03 0.000000D+00 0.282097D-05
26644	7 0.782512D-04 0.257093D-01 0.236180D-01 0.264005D-05 0.340957D-04
26645	8 0.249999D-03 0.559182D-01 0.188340D-01 0.000000D+00 0.000000D+00
26646	9 0.549010D-04 0.000000D+00 0.245248D-04 0.812859D-01 0.103589D+00
26647	10 0.696559D-02 0.241689D-02 0.106650D+00 0.592668D-04 0.218083D-04
26648	11 0.123214D-02 0.637402D-03 0.484254D-02 0.174573D-04 0.137300D-05
26649	12 0.857794D-01 0.264527D-05 0.231097D-01 0.615992D-03 0.000000D+00
26650	13 0.218898D-05 0.270674D-04 0.397646D-02 0.360721D+00 0.233212D+00
26651	14 0.617161D-02 0.137486D-03 0.376398D-01 0.746183D-02 0.884029D-02
26652	15 0.243999D-01 0.115102D-02 0.175869D+00 0.106596D+00 0.112951D+00
26653	16 0.763710D-03 0.000000D+00 0.294587D-04 0.000000D+00 0.152078D-04
26654	17 0.128331D-03 0.161378D-02 0.900459D-03 0.000000D+00 0.507125D-04
26655	18 0.224175D-01 0.202798D+00 0.369332D-01 0.160913D-04 0.311300D-03
26656	19 0.746136D+00 0.375942D+00 0.968094D-01 0.343407D-05 0.203223D-05
26657	20 0.817585D+00 0.737224D+00 0.184398D+00 0.000000D+00 0.366896D-03
26658	21 0.238067D+00 0.264323D-01 0.434827D-02 0.131136D-02 0.640676D+00
26659	22 0.133805D+01 0.388316D+00 0.154900D+00 0.108821D-02 0.193488D+00
26660	23 0.190400D+01 0.275434D+01 0.157599D+01 0.144279D+01 0.315060D+00
26661	24 0.632578D-01 0.427423D-01 0.167099D+00 0.305267D+02 0.159982D-01
26662	6 7 8 9 10
26663	6 0.000000D+00
26664	7 0.279265D-03 0.000000D+00
26665	8 0.178788D-03 0.489662D-01 0.000000D+00
26666	9 0.767010D-04 0.550740D-05 0.894400D-04 0.000000D+00
26667	10 0.127999D-01 0.197735D-01 0.130893D-01 0.000000D+00 0.000000D+00
26668	11 0.414691D-02 0.440847D-03 0.854810D-03 0.124627D-03 0.164415D-01
26669	12 0.956859D-01 0.322126D-02 0.364803D-02 0.193599D-05 0.302400D-02
26670	13 0.000000D+00 0.456645D-03 0.214609D-03 0.407133D-04 0.191158D-03
26671	14 0.669338D-02 0.372735D-02 0.405635D-02 0.295373D-03 0.181755D-02
26672	15 0.261349D-01 0.184760D-01 0.217434D-01 0.570520D-03 0.826445D-02
26673	16 0.158802D+01 0.961979D-03 0.112548D-01 0.589211D-03 0.232947D-01
26674	17 0.118138D-01 0.424545D+00 0.115064D+01 0.114827D-03 0.125766D+00
26675	18 0.775273D-03 0.408630D-01 0.391855D+00 0.433738D-03 0.251989D+00
26676	19 0.399268D-01 0.153703D+00 0.424720D-01 0.188416D-04 0.450936D-01
26677	20 0.497031D-01 0.218081D+00 0.189096D-01 0.454496D-03 0.192699D-01
26678	21 0.282751D-01 0.134776D-02 0.206810D-02 0.831791D+00 0.892634D-03
26679	22 0.127421D+00 0.527284D-01 0.179410D-01 0.219932D+00 0.156667D+00
26680	23 0.499512D+00 0.102360D+01 0.155535D+00 0.638255D+00 0.207112D+01
26681	24 0.543797D-01 0.184143D+00 0.263622D-01 0.151434D+01 0.359842D-01
26682	11 12 13 14 15
26683	11 0.000000D+00
26684	12 0.723858D-04 0.000000D+00
26685	13 0.920783D-02 0.270224D-03 0.000000D+00
26686	14 0.150363D+00 0.568319D-02 0.496453D-02 0.000000D+00
26687	15 0.731402D+00 0.245504D-01 0.562807D-02 0.182630D-01 0.000000D+00
26688	16 0.541728D-02 0.329223D+00 0.796272D-03 0.464638D-01 0.206260D+00
26689	17 0.216991D-01 0.135529D-01 0.462413D-02 0.572920D-01 0.297155D+00
26690	18 0.419268D-01 0.324813D-01 0.520595D-02 0.894193D-01 0.415628D+00
26691	19 0.137735D+00 0.122392D+00 0.142592D-02 0.241676D-01 0.123098D+00
26692	20 0.658410D-02 0.198341D-01 0.420183D-03 0.375476D-02 0.148028D-01
26693	21 0.159501D-01 0.184637D-01 0.464051D+00 0.980329D-02 0.525089D-01
26694	22 0.215083D-01 0.147041D+00 0.910388D-01 0.100233D-02 0.546531D-03
26695	23 0.159861D+00 0.501545D-01 0.179456D-01 0.363367D-01 0.480620D-01
26696	24 0.104181D+01 0.125896D-01 0.631218D+00 0.325676D-01 0.448433D-01
26697	16 17 18 19 20
26698	16 0.000000D+00
26699	17 0.235061D-05 0.000000D+00
26700	18 0.487108D-03 0.290874D-01 0.000000D+00
26701	19 0.216405D-01 0.542141D-02 0.120012D-01 0.000000D+00
26702	20 0.332153D-01 0.196885D-01 0.190025D-01 0.619800D-04 0.000000D+00
26703	21 0.919627D-02 0.186873D-03 0.490763D-04 0.117525D-01 0.117677D-01
26704	22 0.481482D-01 0.589575D-02 0.696070D-02 0.265799D-01 0.107617D+00
26705	23 0.892266D-01 0.120621D+00 0.180285D+00 0.384651D+00 0.129276D-01
26706	24 0.194846D-01 0.306156D-01 0.480680D-02 0.320530D-01 0.336346D-02
26707	21 22 23 24
26708	21 0.000000D+00
26709	22 0.700728D-04 0.000000D+00
26710	23 0.728073D-03 0.190160D-03 0.000000D+00
26711	24 0.912377D-04 0.387747D-04 0.620438D-03 0.000000D+00
26712
26713	3rd Deriv. contributions to X Matrix (in cm^-1)
26714	-----------------------------------------------
26715	1 2 3 4 5
26716	1 -0.785240D+02
26717	2 -0.358487D+00 -0.501656D+02
26718	3 0.123470D+01 -0.962065D+02 -0.996801D+02
26719	4 -0.213806D-02 -0.424638D-01 -0.129529D-01 -0.977446D+02
26720	5 -0.218969D+00 0.367103D+01 0.500985D+01 -0.303191D+01 -0.153637D+03
26721	6 0.263774D+02 -0.482144D+00 0.689417D+00 -0.108653D-01 -0.104805D+01
26722	7 -0.234295D+00 0.206743D+02 0.607967D+01 -0.271365D-02 -0.106751D+00
26723	8 -0.679250D+00 0.470466D+02 0.201987D+02 -0.268178D-01 -0.331469D+00
26724	9 0.118288D-01 -0.304148D+00 -0.533747D+00 0.178285D+02 0.371450D+02
26725	10 0.125891D+02 0.329935D+02 0.484394D+02 -0.375960D-02 0.515857D+00
26726	11 -0.134505D+01 0.725528D+01 0.442945D+01 0.132950D-01 -0.873381D+00
26727	12 0.137218D+03 0.346349D+01 0.103521D+02 0.248059D+00 0.666711D+01
26728	13 -0.808115D+00 -0.503103D+00 -0.999574D+00 0.210113D+03 0.198913D+03
26729	14 0.955378D+01 0.834644D+01 0.194054D+02 0.474828D+01 0.246799D+02
26730	15 0.397380D+02 0.454411D+02 0.965643D+02 0.650058D+02 0.704445D+02
26731	16 -0.315591D+03 0.136269D+00 0.143648D+01 0.774798D-02 0.732966D+00
26732	17 -0.798365D+00 -0.227386D+03 -0.273832D+02 -0.362175D-01 0.312696D+01
26733	18 0.687047D+00 0.217805D+02 0.217101D+02 -0.118169D-01 -0.413333D+00
26734	19 0.371238D+02 0.144750D+02 0.219700D+02 -0.798107D-02 -0.866983D+00
26735	20 0.507649D+02 0.346545D+02 0.190082D+02 -0.250801D-02 0.381099D+00
26736	21 0.426160D+02 -0.112120D+01 -0.289404D+01 0.902630D+00 0.260910D+03
26737	22 0.240816D+03 0.551254D+02 0.478974D+02 0.832563D-01 0.681897D+02
26738	23 0.408794D+03 0.581291D+03 0.581319D+03 0.107201D+03 0.828131D+02
26739	24 0.327135D+02 0.572646D+02 0.653621D+02 0.218555D+04 0.531895D+00
26740	6 7 8 9 10
26741	6 -0.354072D+01
26742	7 0.271475D-01 -0.117191D+01
26743	8 -0.112967D+00 -0.544178D+01 -0.730685D+01
26744	9 0.948145D-02 -0.479397D+00 -0.384737D+00 -0.246211D+01
26745	10 -0.374123D+01 -0.162632D+02 -0.172055D+02 -0.221006D+00 -0.827862D+01
26746	11 -0.432116D+01 -0.211847D+01 -0.884941D+01 -0.659076D-01 -0.822799D+01
26747	12 -0.217327D+02 -0.331743D+01 -0.308832D+01 -0.715464D+00 -0.386662D+02
26748	13 0.332298D+00 -0.533405D+00 -0.720394D+00 -0.102888D+03 -0.724461D+00
26749	14 0.657524D+00 -0.296706D+01 -0.419458D+01 -0.383049D+01 -0.917325D+01
26750	15 0.248928D+01 -0.148778D+02 -0.201273D+02 -0.299303D+02 -0.396742D+02
26751	16 0.540307D+02 -0.212074D-01 -0.487541D+00 -0.361570D-01 0.144933D+02
26752	17 0.877477D-01 0.274892D+02 0.412879D+02 -0.204919D+00 0.263734D+02
26753	18 -0.511795D+00 -0.205917D+01 -0.525376D+01 -0.119789D+00 -0.933357D+01
26754	19 -0.196606D+02 -0.380881D+01 -0.116515D+02 0.119347D+00 -0.914713D+01
26755	20 -0.180430D+02 -0.283866D+01 -0.215087D+02 0.776204D-01 -0.141103D+02
26756	21 -0.889540D+01 0.103711D+01 -0.278857D+00 -0.290268D+01 -0.436501D+01
26757	22 -0.585365D+02 -0.216012D+02 -0.778131D+01 -0.108390D+01 -0.393049D+02
26758	23 -0.902899D+02 -0.217644D+03 -0.746663D+02 -0.852791D+00 -0.211995D+03
26759	24 -0.254742D+00 -0.145881D+02 -0.744321D+01 0.424116D+02 -0.224607D+02
26760	11 12 13 14 15
26761	11 -0.133174D+02
26762	12 -0.557371D+01 -0.589478D+02
26763	13 0.179184D+00 -0.133893D+01 -0.142908D+03
26764	14 0.841246D+01 -0.182192D+02 -0.227822D+02 -0.103881D+02
26765	15 0.403114D+02 -0.648119D+02 -0.180576D+03 -0.612703D+02 -0.854990D+02
26766	16 -0.484023D+00 0.148114D+03 -0.130721D+01 0.998936D+01 0.420667D+02
26767	17 0.751241D+01 0.268389D+01 -0.177887D+00 0.688392D+01 0.384321D+02
26768	18 -0.264626D+01 -0.203186D+01 -0.106076D+00 -0.117451D+01 -0.625224D+01
26769	19 -0.645658D+01 -0.308548D+02 0.773673D+00 -0.635805D+00 -0.265766D+01
26770	20 -0.699321D+01 -0.441867D+02 0.129257D-01 -0.450717D+01 -0.204566D+02
26771	21 0.860292D+00 -0.389674D+02 -0.986828D+02 -0.288758D+02 -0.415897D+02
26772	22 -0.485536D+01 -0.210153D+03 -0.382693D+02 -0.176661D+02 -0.855769D+02
26773	23 -0.472710D+01 -0.397103D+03 -0.949777D+02 -0.966683D+02 -0.477469D+03
26774	24 0.379166D+01 -0.393299D+02 -0.126397D+04 -0.384147D+02 -0.445002D+03
26775	16 17 18 19 20
26776	16 -0.865914D+02
26777	17 -0.908786D+00 -0.686483D+02
26778	18 0.737296D+00 0.135657D+02 -0.170032D+01
26779	19 0.399216D+02 0.169215D+02 -0.106161D+02 -0.607004D+01
26780	20 0.519580D+02 0.392040D+02 -0.101434D+02 -0.294557D+02 -0.117795D+02
26781	21 0.414670D+02 -0.281966D+00 -0.847765D-01 -0.576682D+01 -0.975388D+01
26782	22 0.237859D+03 0.567722D+02 -0.144224D+02 -0.379077D+02 -0.542912D+02
26783	23 0.404208D+03 0.582501D+03 -0.190047D+03 -0.133808D+03 -0.218039D+03
26784	24 0.311314D+02 0.544892D+02 -0.248720D+02 -0.141593D+02 -0.276301D+02
26785	21 22 23 24
26786	21 -0.932739D+02
26787	22 -0.183394D+03 -0.166901D+03
26788	23 -0.281013D+03 -0.157950D+04 -0.210768D+04
26789	24 -0.226379D+03 -0.167442D+03 -0.264671D+04 -0.955268D+04
26790
26791	4th Deriv. contributions to X Matrix (in cm^-1)
26792	-----------------------------------------------
26793	1 2 3 4 5
26794	1 0.400071D+02
26795	2 0.199553D+00 0.266828D+02
26796	3 0.137396D+00 0.509016D+02 0.514153D+02
26797	4 0.371914D-02 0.702267D-02 0.128914D-01 0.519566D+02
26798	5 0.336449D+00 0.326218D+00 0.453712D+00 0.513765D+00 0.563453D+02
26799	6 -0.625631D+02 -0.811956D+00 -0.216373D+00 0.000000D+00 -0.147866D+00
26800	7 -0.435198D+00 -0.381506D+02 -0.226553D+02 0.000000D+00 0.202631D+00
26801	8 -0.660100D+00 -0.442501D+02 -0.316535D+02 0.000000D+00 0.417838D+00
26802	9 -0.147207D+00 -0.638488D-01 -0.742301D-01 -0.332082D+02 -0.474686D+02
26803	10 -0.114456D+02 -0.326076D+02 -0.507344D+02 -0.241346D-01 0.489707D+00
26804	11 -0.192498D+01 -0.340073D+01 -0.291682D+01 0.000000D+00 0.292141D-01
26805	12 -0.127963D+03 -0.614918D+01 -0.133910D+02 -0.871444D-01 0.316523D+01
26806	13 -0.136817D+00 -0.834973D+00 -0.179845D+01 -0.212432D+03 -0.132902D+03
26807	14 -0.989659D+01 -0.885738D+01 -0.204116D+02 -0.471034D+01 -0.834242D+01
26808	15 -0.402093D+02 -0.448352D+02 -0.963496D+02 -0.649435D+02 -0.594466D+02
26809	16 0.165914D+03 0.218356D+00 0.114070D+00 0.000000D+00 0.318625D+00
26810	17 0.206579D+00 0.121880D+03 0.169571D+02 0.474029D-02 0.321814D+00
26811	18 -0.143984D+01 -0.337831D+02 -0.430648D+02 0.000000D+00 0.591420D-01
26812	19 -0.414415D+02 -0.173346D+02 -0.176816D+02 0.000000D+00 -0.789899D-01
26813	20 -0.546844D+02 -0.389429D+02 -0.198535D+02 0.000000D+00 0.185769D+00
26814	21 -0.444130D+02 -0.180637D+01 -0.363570D+00 -0.161377D+00 -0.161551D+03
26815	22 -0.238819D+03 -0.559865D+02 -0.426857D+02 0.849927D-01 -0.557314D+02
26816	23 -0.412045D+03 -0.584570D+03 -0.582645D+03 -0.108596D+03 -0.688250D+02
26817	24 -0.344752D+02 -0.548938D+02 -0.661972D+02 -0.221823D+04 -0.673415D+01
26818	6 7 8 9 10
26819	6 0.731279D+00
26820	7 -0.465868D+00 -0.466178D+00
26821	8 -0.181208D+00 0.132578D+01 0.279982D+01
26822	9 -0.411384D-01 0.957706D-01 0.284352D-01 -0.216768D+01
26823	10 0.308199D+00 0.665379D+01 0.117140D+02 0.109353D+00 0.512350D+01
26824	11 0.201037D+00 0.678409D-01 0.221316D+01 -0.301159D-01 0.267143D+01
26825	12 0.949578D+01 0.136918D+01 0.306221D+01 -0.753695D-01 0.142933D+02
26826	13 0.000000D+00 0.590006D+00 0.658016D+00 0.740804D+02 0.130055D+01
26827	14 -0.429641D+00 0.290154D+01 0.436772D+01 0.177951D+01 0.894867D+01
26828	15 -0.254381D+01 0.147601D+02 0.210133D+02 0.286054D+02 0.401626D+02
26829	16 -0.763089D+02 -0.353703D+00 -0.695103D+00 -0.131749D+00 -0.126513D+02
26830	17 -0.978437D+00 -0.476610D+02 -0.503469D+02 -0.648445D-01 -0.300938D+02
26831	18 -0.124869D+00 0.137550D+01 0.600799D+00 0.238672D+00 0.402301D+01
26832	19 0.957070D+01 0.316941D+00 0.488898D+01 0.000000D+00 0.280508D+01
26833	20 0.124560D+02 0.177124D+01 0.174458D+02 0.406651D-01 0.818987D+01
26834	21 0.103377D+02 0.000000D+00 0.482621D+00 0.836163D+00 0.378806D+01
26835	22 0.586405D+02 0.226717D+02 0.960551D+01 0.115785D+01 0.353844D+02
26836	23 0.895592D+02 0.217890D+03 0.749430D+02 -0.376831D+00 0.210311D+03
26837	24 0.000000D+00 0.135561D+02 0.766735D+01 -0.569887D+02 0.231430D+02
26838	11 12 13 14 15
26839	11 0.632168D+01
26840	12 0.612413D+01 0.431459D+02
26841	13 -0.359878D+00 0.108352D+01 0.125285D+03
26842	14 -0.822322D+01 0.207011D+02 0.129811D+02 0.596792D+01
26843	15 -0.407664D+02 0.746719D+02 0.182763D+03 0.614476D+02 0.900515D+02
26844	16 -0.211999D+01 -0.139765D+03 -0.114222D+00 -0.105582D+02 -0.428434D+02
26845	17 -0.346895D+01 -0.441717D+01 -0.672542D+00 -0.727559D+01 -0.381608D+02
26846	18 -0.156850D+00 0.152796D+01 0.971569D+00 0.133767D+01 0.626785D+01
26847	19 0.143952D+00 0.203416D+02 0.000000D+00 0.660962D+00 0.258134D+01
26848	20 0.189230D+01 0.415958D+02 0.565953D+00 0.491708D+01 0.211495D+02
26849	21 0.280232D+00 0.374274D+02 0.524579D+02 0.120450D+02 0.377335D+02
26850	22 0.488523D+01 0.210259D+03 0.223179D+02 0.191680D+02 0.941805D+02
26851	23 0.625080D+01 0.385030D+03 0.950981D+02 0.932932D+02 0.468992D+03
26852	24 -0.495744D+01 0.397203D+02 0.119600D+04 0.356052D+02 0.425117D+03
26853	16 17 18 19 20
26854	16 0.427536D+02
26855	17 0.218693D+00 0.363301D+02
26856	18 -0.143319D+01 -0.263868D+02 -0.185602D+00
26857	19 -0.414202D+02 -0.168358D+02 0.212828D+01 0.304553D+01
26858	20 -0.541239D+02 -0.420025D+02 0.558612D+01 0.227113D+02 0.118841D+02
26859	21 -0.436650D+02 -0.219399D+01 -0.221184D+00 0.391737D+01 0.866561D+01
26860	22 -0.234380D+03 -0.594816D+02 0.121390D+02 0.286600D+02 0.638413D+02
26861	23 -0.405118D+03 -0.583516D+03 0.190359D+03 0.134813D+03 0.216442D+03
26862	24 -0.335164D+02 -0.524585D+02 0.246129D+02 0.145635D+02 0.264376D+02
26863	21 22 23 24
26864	21 0.509055D+02
26865	22 0.173521D+03 0.154990D+03
26866	23 0.279280D+03 0.156008D+04 0.208428D+04
26867	24 0.211135D+03 0.177930D+03 0.252547D+04 0.900160D+04
26868
26869	Total Anharmonic X Matrix (in cm^-1)
26870	------------------------------------
26871	1 2 3 4 5
26872	1 -0.385170D+02
26873	2 -0.158933D+00 -0.234828D+02
26874	3 0.137210D+01 -0.453048D+02 -0.482648D+02
26875	4 0.158107D-02 -0.354411D-01 -0.615081D-04 -0.457880D+02
26876	5 0.117486D+00 0.399726D+01 0.546358D+01 -0.251812D+01 -0.972916D+02
26877	6 -0.361813D+02 -0.129382D+01 0.473485D+00 -0.108649D-01 -0.119591D+01
26878	7 -0.669415D+00 -0.174506D+02 -0.165520D+02 -0.271101D-02 0.959138D-01
26879	8 -0.133910D+01 0.285243D+01 -0.114360D+02 -0.268178D-01 0.863701D-01
26880	9 -0.135324D+00 -0.367996D+00 -0.607952D+00 -0.152984D+02 -0.102200D+02
26881	10 0.115042D+01 0.388318D+00 -0.218834D+01 -0.278349D-01 0.100559D+01
26882	11 -0.326879D+01 0.385518D+01 0.151747D+01 0.133125D-01 -0.844165D+00
26883	12 0.934135D+01 -0.268569D+01 -0.301579D+01 0.161531D+00 0.983233D+01
26884	13 -0.944929D+00 -0.133805D+01 -0.279405D+01 -0.195818D+01 0.662442D+02
26885	14 -0.336639D+00 -0.510808D+00 -0.968533D+00 0.454007D-01 0.163463D+02
26886	15 -0.446874D+00 0.607086D+00 0.390572D+00 0.168954D+00 0.111109D+02
26887	16 -0.149676D+03 0.354625D+00 0.155058D+01 0.774798D-02 0.105161D+01
26888	17 -0.591658D+00 -0.105504D+03 -0.104252D+02 -0.314772D-01 0.344882D+01
26889	18 -0.730372D+00 -0.117998D+02 -0.213177D+02 -0.118008D-01 -0.353880D+00
26890	19 -0.357158D+01 -0.248360D+01 0.438520D+01 -0.797764D-02 -0.945971D+00
26891	20 -0.310189D+01 -0.355116D+01 -0.660938D+00 -0.250767D-02 0.567234D+00
26892	21 -0.155894D+01 -0.290113D+01 -0.325326D+01 0.742565D+00 0.999990D+02
26893	22 0.333496D+01 -0.472850D+00 0.536661D+01 0.169337D+00 0.126518D+02
26894	23 -0.134706D+01 -0.524849D+00 0.250044D+00 0.484004D-01 0.143032D+02
26895	24 -0.169847D+01 0.241356D+01 -0.668033D+00 -0.215179D+01 -0.618626D+01
26896	6 7 8 9 10
26897	6 -0.280944D+01
26898	7 -0.438441D+00 -0.163809D+01
26899	8 -0.293997D+00 -0.406703D+01 -0.450703D+01
26900	9 -0.315802D-01 -0.383621D+00 -0.356213D+00 -0.462979D+01
26901	10 -0.342023D+01 -0.958965D+01 -0.547837D+01 -0.111652D+00 -0.315512D+01
26902	11 -0.411597D+01 -0.205019D+01 -0.663540D+01 -0.958988D-01 -0.554012D+01
26903	12 -0.121413D+02 -0.194503D+01 -0.224678D-01 -0.790832D+00 -0.243699D+02
26904	13 0.332299D+00 0.570579D-01 -0.621638D-01 -0.288071D+02 0.576284D+00
26905	14 0.234577D+00 -0.617860D-01 0.177205D+00 -0.205068D+01 -0.222762D+00
26906	15 -0.284005D-01 -0.992327D-01 0.907746D+00 -0.132432D+01 0.496663D+00
26907	16 -0.206902D+02 -0.373948D+00 -0.117139D+01 -0.167317D+00 0.186529D+01
26908	17 -0.878876D+00 -0.197473D+02 -0.790832D+01 -0.269648D+00 -0.359457D+01
26909	18 -0.635889D+00 -0.642808D+00 -0.426111D+01 0.119318D+00 -0.505857D+01
26910	19 -0.100500D+02 -0.333817D+01 -0.672006D+01 0.119366D+00 -0.629695D+01
26911	20 -0.553729D+01 -0.849346D+00 -0.404390D+01 0.118740D+00 -0.590118D+01
26912	21 0.147054D+01 0.103846D+01 0.205832D+00 -0.123472D+01 -0.576052D+00
26913	22 0.231433D+00 0.112330D+01 0.184214D+01 0.293879D+00 -0.376385D+01
26914	23 -0.231127D+00 0.126911D+01 0.432285D+00 -0.591367D+00 0.387873D+00
26915	24 -0.200362D+00 -0.847823D+00 0.250505D+00 -0.130628D+02 0.718345D+00
26916	11 12 13 14 15
26917	11 -0.699577D+01
26918	12 0.550496D+00 -0.158019D+02
26919	13 -0.171486D+00 -0.255141D+00 -0.176230D+02
26920	14 0.339605D+00 0.248754D+01 -0.979608D+01 -0.442022D+01
26921	15 0.276404D+00 0.988459D+01 0.219227D+01 0.195537D+00 0.455259D+01
26922	16 -0.259859D+01 0.867816D+01 -0.142063D+01 -0.522386D+00 -0.570435D+00
26923	17 0.406517D+01 -0.171972D+01 -0.845805D+00 -0.334385D+00 0.568409D+00
26924	18 -0.276119D+01 -0.471420D+00 0.870699D+00 0.252578D+00 0.431234D+00
26925	19 -0.617489D+01 -0.103908D+02 0.775099D+00 0.493241D-01 0.467727D-01
26926	20 -0.509433D+01 -0.257106D+01 0.579299D+00 0.413667D+00 0.707755D+00
26927	21 0.115647D+01 -0.152152D+01 -0.457608D+02 -0.168211D+02 -0.380368D+01
26928	22 0.513809D-01 0.252795D+00 -0.158603D+02 0.150291D+01 0.860411D+01
26929	23 0.168356D+01 -0.120227D+02 0.138275D+00 -0.333878D+01 -0.842832D+01
26930	24 -0.123967D+00 0.403020D+00 -0.673441D+02 -0.277695D+01 -0.198400D+02
26931	16 17 18 19 20
26932	16 -0.438378D+02
26933	17 -0.690091D+00 -0.323182D+02
26934	18 -0.695402D+00 -0.127919D+02 -0.188593D+01
26935	19 -0.147701D+01 0.912017D-01 -0.847582D+01 -0.302451D+01
26936	20 -0.213268D+01 -0.277880D+01 -0.453825D+01 -0.674436D+01 0.104648D+00
26937	21 -0.218880D+01 -0.247577D+01 -0.305911D+00 -0.183770D+01 -0.107650D+01
26938	22 0.352784D+01 -0.270349D+01 -0.227648D+01 -0.922107D+01 0.965765D+01
26939	23 -0.821405D+00 -0.894840D+00 0.492301D+00 0.138928D+01 -0.158378D+01
26940	24 -0.236549D+01 0.206132D+01 -0.254265D+00 0.436179D+00 -0.118919D+01
26941	21 22 23 24
26942	21 -0.423684D+02
26943	22 -0.987339D+01 -0.119112D+02
26944	23 -0.173233D+01 -0.194199D+02 -0.233996D+02
26945	24 -0.152439D+02 0.104882D+02 -0.121239D+03 -0.551082D+03
26946
26947	==================================================
26948	Deperturbed terms for anharmonicity
26949	==================================================
26950
26951	Variational Matrix Definition
26952	-----------------------------
26953	NOTE: Types of resonances:
26954	1-2: Fermi resonance - TERM < v+1_i \| H \| v+2_j>
26955	2-2: Darling-Dennison 2-2 res. - TERM < v+1_i+1_j \| H \| v+1_k+1_l>
26956	1-1: Darling-Dennison 1-1 res. - TERM < v+1_i \| H \| v+1_j>
26957	1-3: Darling-Dennison 1-3 res. - TERM < v+1_i \| H \| v+1_j+1_k+1_l>
26958
26959	Type \| State 1 \| Off-Diagonal \| State 2
26960	WARNING: Ignored excessive variational term between states:
26961	\|24(1)> and \|15(1)>
26962	WARNING: Ignored excessive variational term between states:
26963	\|24(1)> and \|23(1)>
26964	WARNING: Ignored excessive variational term between states:
26965	\|24(2)> and \|15(2)>
26966	WARNING: Ignored excessive variational term between states:
26967	\|24(2)> and \|23(2)>
26968	WARNING: Ignored excessive variational term between states:
26969	\|15(1)> and \|14(1)>
26970	-- -- -- -- -- --
26971	2-2 \| 13(2) \| \| 22(2)
26972	\| 0.37948D+03 \| -0.23493D+02 \| 0.53207D+03
26973	-- -- -- -- -- --
26974	1-2 \| 22(1) \| \| 13(1) 24(1)
26975	\| 0.27795D+03 \| 0.26345D+02 \| -0.10355D+04
26976	-- -- -- -- -- --
26977	1-2 \| 21(1) \| \| 13(1) 24(1)
26978	\| 0.42707D+03 \| 0.59309D+02 \| -0.10355D+04
26979	-- -- -- -- -- --
26980	1-2 \| 11(1) \| \| 20(1) 23(1)
26981	\| 0.10217D+04 \| -0.15512D+01 \| 0.90505D+03
26982	-- -- -- -- -- --
26983	1-2 \| 19(1) \| \| 11(1) 22(1)
26984	\| 0.13004D+04 \| 0.88508D+01 \| 0.12997D+04
26985	-- -- -- -- -- --
26986	2-2 \| 7(2) \| \| 18(2)
26987	\| 0.29171D+04 \| 0.56995D+01 \| 0.29501D+04
26988	-- -- -- -- -- --
26989	1-2 \| 6(1) \| \| 12(2)
26990	\| 0.16073D+04 \| 0.54659D+02 \| 0.15729D+04
26991	-- -- -- -- -- --
26992	1-2 \| 5(1) \| \| 9(2)
26993	\| 0.23616D+04 \| 0.29660D+02 \| 0.23784D+04
26994	-- -- -- -- -- --
26995	1-2 \| 3(1) \| \| 8(2)
26996	\| 0.28435D+04 \| 0.39526D+02 \| 0.28537D+04
26997	-- -- -- -- -- --
26998	1-2 \| 3(1) \| \| 7(2)
26999	\| 0.28435D+04 \| 0.16790D+02 \| 0.29171D+04
27000	-- -- -- -- -- --
27001	1-2 \| 3(1) \| \| 7(1) 8(1)
27002	\| 0.28435D+04 \| -0.14876D+02 \| 0.28875D+04
27003	-- -- -- -- -- --
27004	1-2 \| 3(1) \| \| 18(2)
27005	\| 0.28435D+04 \| 0.25372D+02 \| 0.29501D+04
27006	-- -- -- -- -- --
27007	1-1 \| 3(1) \| \| 2(1)
27008	\| 0.28435D+04 \| 0.46959D+02 \| 0.29261D+04
27009	-- -- -- -- -- --
27010	1-2 \| 2(1) \| \| 7(2)
27011	\| 0.29261D+04 \| 0.26835D+02 \| 0.29171D+04
27012	-- -- -- -- -- --
27013	2-2 \| 2(2) \| \| 17(2)
27014	\| 0.58053D+04 \| -0.59246D+02 \| 0.58353D+04
27015	-- -- -- -- -- --
27016	1-2 \| 17(1) \| \| 18(1) 7(1)
27017	\| 0.29500D+04 \| 0.26272D+02 \| 0.29365D+04
27018	-- -- -- -- -- --
27019	1-2 \| 1(1) \| \| 6(2)
27020	\| 0.33313D+04 \| 0.58026D+02 \| 0.32091D+04
27021
27022	Projection of DVPT2 states on New Variational States
27023	----------------------------------------------------
27024
27025	NOTE: Only states with projection lower than 80% are shown below.
27026
27027	## LOW CHANGES WITH RESPECT TO THE DEPERTURBED STATES (<=50%) ##
27028	State \|19(1)> has overlap of 52.1% with state 13
27029	State \|6(1)> has overlap of 65.0% with state 17
27030	State \|5(1)> has overlap of 63.7% with state 18
27031	State \|3(1)> has overlap of 62.2% with state 20
27032	State \|17(1)> has overlap of 62.4% with state 22
27033	State \|12(2)> has overlap of 65.0% with state 60
27034	State \|22(1);11(1)> has overlap of 52.1% with state 75
27035	State \|9(2)> has overlap of 63.7% with state 102
27036	State \|8(2)> has overlap of 64.4% with state 129
27037	State \|8(1);7(1)> has overlap of 78.2% with state 143
27038	State \|7(2)> has overlap of 65.3% with state 144
27039	State \|18(1);7(1)> has overlap of 62.4% with state 159
27040	State \|18(2)> has overlap of 72.6% with state 160
27041	State \|2(2)> has overlap of 62.3% with state 255
27042	State \|17(2)> has overlap of 62.3% with state 277
27043
27044	## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ##
27045	State \|2(1)> has overlap of 37.8% with state 21
27046
27047	Vibrational Energies (cm^-1)
27048	----------------------------
27049	Mode(n) E(depert.) E(after diag.)
27050	1(1) 3331.292 3354.449
27051	2(1) 2926.126 2976.730
27052	3(1) 2843.468 2793.862
27053	5(1) 2361.579 2339.171
27054	6(1) 1607.335 1647.435
27055	17(1) 2949.959 2970.353
27056	19(1) 1300.434 1308.928
27057	21(1) 427.069 429.477
27058	22(1) 277.945 278.464
27059	2(2) 5805.287 5759.169
27060	6(2) 3209.051 3185.893
27061	7(2) 2917.104 2900.264
27062	8(2) 2853.698 2870.913
27063	9(2) 2378.429 2400.837
27064	12(2) 1572.932 1532.832
27065	13(2) 379.477 375.942
27066	17(2) 5835.281 5881.399
27067	18(2) 2950.150 2946.976
27068	22(2) 532.068 535.603
27069	8(1) 7(1) 2887.479 2889.280
27070	18(1) 7(1) 2936.508 2916.114
27071	22(1) 11(1) 1299.706 1291.212
27072	24(1) 13(1) -1035.529 -1038.456
27073
27074	==================================================
27075	Anharmonic Zero Point Energy
27076	==================================================
27077
27078	Anharmonic X0 Term
27079	------------------
27080	U term : cm-1 = -0.21522 ; Kcal/mol = -0.001 ; KJ/mol = -0.003
27081	Coriolis : cm-1 = -3.04951 ; Kcal/mol = -0.009 ; KJ/mol = -0.036
27082	Anharmonic : cm-1 = -147.67560 ; Kcal/mol = -0.422 ; KJ/mol = -1.767
27083	Total X0 : cm-1 = -150.94033 ; Kcal/mol = -0.432 ; KJ/mol = -1.806
27084
27085	Anharmonic Zero Point Energy
27086	----------------------------
27087	Harmonic : cm-1 = 17782.98836 ; Kcal/mol = 50.844 ; KJ/mol = 212.732
27088	Anharmonic Pot.: cm-1 = -635.31861 ; Kcal/mol = -1.816 ; KJ/mol = -7.600
27089	Watson+Coriolis: cm-1 = 13.31810 ; Kcal/mol = 0.038 ; KJ/mol = 0.159
27090	Total Anharm : cm-1 = 17160.98785 ; Kcal/mol = 49.066 ; KJ/mol = 205.291
27091
27092	==================================================
27093	Vibrational Energies at Anharmonic Level
27094	==================================================
27095
27096	Units: Vibrational energies and rotational constants in cm^-1.
27097	NOTE: Transition energies are given with respect to the ground state.
27098
27099	NOTE: H and L indicates if there is a high or low overlap with the
27100	state to which it is assigned. In absence of indicator, the state
27101	is unchanged or nearly unchanged after variational correction.
27102
27103	Reference Data
27104	--------------
27105	E(harm) E(anharm) Aa(x) Ba(y) Ca(z)
27106	Equilibrium Geometry 0.708830 0.079110 0.072944
27107	Ground State 17782.988 17160.988 0.718515 0.075769 0.070145
27108
27109	Fundamental Bands
27110	-----------------
27111	Mode(n) Status E(harm) E(anharm) Aa(x) Ba(y) Ca(z)
27112	1(1) active 3503.546 3354.449 0.719124 0.075521 0.069951
27113	L 2(1) active 3064.050 2976.730 0.717893 0.075691 0.070087
27114	H 3(1) active 2989.209 2793.862 0.720075 0.075392 0.069845
27115	4(1) active 2692.670 2590.731 0.717880 0.075694 0.070076
27116	H 5(1) active 2444.133 2339.171 0.737326 0.075985 0.070532
27117	H 6(1) active 1660.270 1647.435 0.717286 0.075802 0.070183
27118	7(1) active 1501.229 1460.190 0.720187 0.075765 0.070341
27119	8(1) active 1463.904 1431.356 0.707237 0.075754 0.069943
27120	9(1) active 1240.732 1193.844 0.719790 0.075526 0.069902
27121	10(1) active 1173.055 1131.969 0.716323 0.075731 0.070102
27122	11(1) active 1048.684 1021.730 0.712858 0.075760 0.070063
27123	12(1) active 850.038 802.268 0.710653 0.076456 0.070644
27124	13(1) active 295.404 207.362 0.724633 0.073701 0.068383
27125	14(1) active 141.659 124.971 0.716069 0.074657 0.069082
27126	15(1) active 45.847 55.976 0.729099 0.076311 0.070339
27127	16(1) active 3580.729 3407.791 0.719924 0.075434 0.069876
27128	H 17(1) active 3096.571 2970.353 0.717836 0.075781 0.070151
27129	18(1) active 1518.341 1476.961 0.729667 0.075783 0.070162
27130	H 19(1) active 1341.705 1308.928 0.715117 0.075901 0.070215
27131	20(1) active 982.681 963.234 0.715253 0.075894 0.070231
27132	21(1) active 515.582 429.477 0.704414 0.075299 0.069593
27133	22(1) active 304.014 278.464 0.717636 0.075766 0.070117
27134	23(1) active 66.094 -56.595 0.723512 0.075764 0.070173
27135	24(1) active 45.829 -1175.546 0.733953 0.072417 0.067877
27136
27137	Overtones
27138	---------
27139	Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z)
27140	1(2) 7007.092 6585.550 0.719733 0.075273 0.069758
27141	H 2(2) 6128.099 5759.169 0.717270 0.075612 0.070030
27142	3(2) 5978.418 5590.406 0.721634 0.075014 0.069545
27143	4(2) 5385.340 5089.887 0.717245 0.075619 0.070007
27144	5(2) 4888.267 4528.575 0.756136 0.076201 0.070920
27145	6(2) 3320.540 3185.893 0.716058 0.075835 0.070222
27146	H 7(2) 3002.458 2900.264 0.721858 0.075760 0.070538
27147	H 8(2) 2927.808 2870.913 0.695958 0.075738 0.069741
27148	H 9(2) 2481.464 2400.837 0.721065 0.075283 0.069660
27149	10(2) 2346.110 2257.628 0.714131 0.075693 0.070060
27150	11(2) 2097.368 2029.428 0.707200 0.075750 0.069981
27151	H 12(2) 1700.075 1532.832 0.702791 0.077143 0.071144
27152	13(2) 590.808 375.942 0.730750 0.071633 0.066622
27153	14(2) 283.318 241.101 0.713623 0.073544 0.068020
27154	15(2) 91.695 121.058 0.739682 0.076853 0.070533
27155	16(2) 7161.459 6727.906 0.721332 0.075098 0.069607
27156	H 17(2) 6193.142 5881.399 0.717157 0.075792 0.070157
27157	H 18(2) 3036.682 2946.976 0.740818 0.075797 0.070180
27158	19(2) 2683.409 2594.819 0.711718 0.076033 0.070286
27159	20(2) 1965.362 1926.677 0.711990 0.076018 0.070317
27160	21(2) 1031.163 769.400 0.690312 0.074829 0.069040
27161	22(2) 608.028 535.603 0.716756 0.075762 0.070090
27162	23(2) 132.189 -159.990 0.728508 0.075758 0.070201
27163	24(2) 91.657 -3453.256 0.749391 0.069065 0.065610
27164
27165	Combination Bands
27166	-----------------
27167	Mode(n) Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z)
27168	2(1) 1(1) 6567.596 6257.260 0.718501 0.075443 0.069894
27169	3(1) 1(1) 6492.755 6176.132 0.720684 0.075143 0.069652
27170	3(1) 2(1) 6053.259 5724.290 0.719452 0.075313 0.069788
27171	4(1) 1(1) 6196.216 5922.025 0.718489 0.075446 0.069882
27172	4(1) 2(1) 5756.720 5516.822 0.717258 0.075616 0.070018
27173	4(1) 3(1) 5681.879 5434.199 0.719440 0.075316 0.069776
27174	5(1) 1(1) 5947.679 5692.988 0.737935 0.075737 0.070339
27175	5(1) 2(1) 5508.183 5291.703 0.736703 0.075907 0.070475
27176	5(1) 3(1) 5433.343 5210.510 0.738885 0.075607 0.070233
27177	5(1) 4(1) 5136.804 4949.792 0.736691 0.075910 0.070464
27178	6(1) 1(1) 5163.816 4902.446 0.717895 0.075554 0.069990
27179	6(1) 2(1) 4724.320 4532.167 0.716664 0.075724 0.070126
27180	6(1) 3(1) 4649.479 4451.276 0.718846 0.075424 0.069884
27181	6(1) 4(1) 4352.940 4198.055 0.716651 0.075727 0.070114
27182	6(1) 5(1) 4104.404 3967.718 0.736097 0.076018 0.070571
27183	7(1) 1(1) 5004.775 4790.813 0.720796 0.075517 0.070148
27184	7(1) 2(1) 4565.278 4368.866 0.719564 0.075686 0.070284
27185	7(1) 3(1) 4490.438 4287.106 0.721746 0.075387 0.070042
27186	7(1) 4(1) 4193.899 4050.919 0.719552 0.075689 0.070272
27187	7(1) 5(1) 3945.362 3821.865 0.738997 0.075981 0.070729
27188	7(1) 6(1) 3161.499 3067.086 0.718958 0.075798 0.070380
27189	8(1) 1(1) 4967.450 4761.309 0.707846 0.075506 0.069750
27190	8(1) 2(1) 4527.954 4360.335 0.706614 0.075675 0.069886
27191	8(1) 3(1) 4453.113 4263.388 0.708796 0.075376 0.069643
27192	8(1) 4(1) 4156.574 4022.061 0.706602 0.075679 0.069874
27193	8(1) 5(1) 3908.038 3793.021 0.726047 0.075970 0.070331
27194	8(1) 6(1) 3124.174 3038.397 0.706008 0.075787 0.069982
27195	H 8(1) 7(1) 2965.133 2889.280 0.708908 0.075749 0.070140
27196	9(1) 1(1) 4744.278 4525.001 0.720399 0.075278 0.069709
27197	9(1) 2(1) 4304.782 4119.603 0.719167 0.075448 0.069845
27198	9(1) 3(1) 4229.941 4036.705 0.721349 0.075148 0.069603
27199	9(1) 4(1) 3933.402 3769.278 0.719155 0.075451 0.069834
27200	9(1) 5(1) 3684.866 3545.203 0.738601 0.075742 0.070290
27201	9(1) 6(1) 2901.002 2801.148 0.718561 0.075559 0.069941
27202	9(1) 7(1) 2741.961 2653.651 0.721461 0.075521 0.070099
27203	9(1) 8(1) 2704.636 2624.844 0.708511 0.075510 0.069701
27204	10(1) 1(1) 4676.601 4464.412 0.716932 0.075483 0.069909
27205	10(1) 2(1) 4237.105 4058.484 0.715700 0.075653 0.070045
27206	10(1) 3(1) 4162.264 3973.249 0.717882 0.075353 0.069803
27207	10(1) 4(1) 3865.725 3722.673 0.715688 0.075656 0.070033
27208	10(1) 5(1) 3617.189 3494.554 0.735133 0.075947 0.070490
27209	10(1) 6(1) 2833.325 2735.884 0.715094 0.075764 0.070141
27210	10(1) 7(1) 2674.284 2582.569 0.717994 0.075727 0.070299
27211	10(1) 8(1) 2636.959 2557.847 0.705044 0.075716 0.069901
27212	10(1) 9(1) 2413.787 2325.702 0.717598 0.075488 0.069860
27213	11(1) 1(1) 4552.230 4349.733 0.713467 0.075512 0.069870
27214	11(1) 2(1) 4112.734 3951.691 0.712235 0.075681 0.070005
27215	11(1) 3(1) 4037.893 3866.695 0.714417 0.075382 0.069763
27216	11(1) 4(1) 3741.354 3612.455 0.712223 0.075684 0.069994
27217	11(1) 5(1) 3492.818 3382.444 0.731668 0.075975 0.070451
27218	11(1) 6(1) 2708.954 2624.928 0.711629 0.075792 0.070102
27219	11(1) 7(1) 2549.913 2479.849 0.714529 0.075755 0.070260
27220	11(1) 8(1) 2512.588 2446.430 0.701579 0.075744 0.069861
27221	11(1) 9(1) 2289.416 2215.458 0.714133 0.075516 0.069821
27222	11(1) 10(1) 2221.739 2148.139 0.710665 0.075721 0.070021
27223	12(1) 1(1) 4353.584 4142.902 0.711262 0.076208 0.070451
27224	12(1) 2(1) 3914.087 3725.709 0.710030 0.076378 0.070587
27225	12(1) 3(1) 3839.247 3642.720 0.712212 0.076078 0.070344
27226	12(1) 4(1) 3542.708 3393.161 0.710018 0.076381 0.070575
27227	12(1) 5(1) 3294.171 3173.679 0.729464 0.076672 0.071032
27228	12(1) 6(1) 2510.308 2397.462 0.709424 0.076489 0.070683
27229	12(1) 7(1) 2351.267 2260.513 0.712324 0.076452 0.070841
27230	12(1) 8(1) 2313.942 2233.602 0.699374 0.076441 0.070442
27231	12(1) 9(1) 2090.770 1995.322 0.711928 0.076213 0.070402
27232	12(1) 10(1) 2023.093 1909.867 0.708461 0.076418 0.070602
27233	12(1) 11(1) 1898.722 1824.528 0.704996 0.076446 0.070562
27234	13(1) 1(1) 3798.950 3537.709 0.725242 0.073453 0.068190
27235	13(1) 2(1) 3359.454 3132.150 0.724010 0.073623 0.068326
27236	13(1) 3(1) 3284.613 3048.035 0.726192 0.073323 0.068084
27237	13(1) 4(1) 2988.074 2796.135 0.723998 0.073626 0.068315
27238	13(1) 5(1) 2739.538 2635.185 0.743443 0.073917 0.068771
27239	13(1) 6(1) 1955.674 1815.029 0.723404 0.073734 0.068422
27240	13(1) 7(1) 1796.633 1667.609 0.726304 0.073697 0.068580
27241	13(1) 8(1) 1759.308 1638.656 0.713354 0.073686 0.068182
27242	13(1) 9(1) 1536.136 1372.399 0.725908 0.073458 0.068141
27243	13(1) 10(1) 1468.459 1339.907 0.722440 0.073663 0.068341
27244	13(1) 11(1) 1344.088 1228.900 0.718975 0.073691 0.068302
27245	13(1) 12(1) 1145.442 1009.375 0.716771 0.074388 0.068883
27246	14(1) 1(1) 3645.205 3455.926 0.716678 0.074409 0.068889
27247	14(1) 2(1) 3205.709 3050.586 0.715446 0.074578 0.069025
27248	14(1) 3(1) 3130.868 2967.470 0.717628 0.074279 0.068783
27249	14(1) 4(1) 2834.329 2715.747 0.715434 0.074582 0.069014
27250	14(1) 5(1) 2585.793 2502.896 0.734880 0.074873 0.069470
27251	14(1) 6(1) 1801.929 1732.540 0.714840 0.074690 0.069121
27252	14(1) 7(1) 1642.888 1585.099 0.717740 0.074652 0.069279
27253	14(1) 8(1) 1605.563 1556.504 0.704790 0.074641 0.068881
27254	14(1) 9(1) 1382.391 1316.764 0.717344 0.074414 0.068840
27255	14(1) 10(1) 1314.714 1256.717 0.713877 0.074619 0.069040
27256	14(1) 11(1) 1190.343 1147.020 0.710412 0.074647 0.069001
27257	14(1) 12(1) 991.697 929.726 0.708207 0.075344 0.069582
27258	14(1) 13(1) 437.063 322.536 0.722187 0.072589 0.067321
27259	15(1) 1(1) 3549.393 3386.822 0.729708 0.076063 0.070146
27260	15(1) 2(1) 3109.897 2982.710 0.728476 0.076233 0.070282
27261	15(1) 3(1) 3035.056 2899.835 0.730658 0.075933 0.070039
27262	15(1) 4(1) 2738.517 2646.877 0.728464 0.076236 0.070270
27263	15(1) 5(1) 2489.981 2428.666 0.747909 0.076527 0.070727
27264	15(1) 6(1) 1706.118 1663.283 0.727870 0.076344 0.070378
27265	15(1) 7(1) 1547.076 1516.067 0.730770 0.076306 0.070536
27266	15(1) 8(1) 1509.751 1488.240 0.717820 0.076295 0.070137
27267	15(1) 9(1) 1286.579 1248.497 0.730373 0.076068 0.070097
27268	15(1) 10(1) 1218.902 1188.442 0.726906 0.076273 0.070297
27269	15(1) 11(1) 1094.532 1077.962 0.723441 0.076301 0.070257
27270	15(1) 12(1) 895.885 868.129 0.721236 0.076998 0.070839
27271	15(1) 13(1) 341.251 265.530 0.735216 0.074243 0.068578
27272	15(1) 14(1) 187.506 181.143 0.726652 0.075199 0.069277
27273	16(1) 1(1) 7084.275 6589.407 0.720533 0.075186 0.069683
27274	16(1) 2(1) 6644.779 6334.272 0.719301 0.075355 0.069818
27275	16(1) 3(1) 6569.938 6252.809 0.721483 0.075056 0.069576
27276	16(1) 4(1) 6273.400 5998.530 0.719289 0.075359 0.069807
27277	16(1) 5(1) 6024.863 5770.421 0.738734 0.075650 0.070264
27278	16(1) 6(1) 5241.000 4994.435 0.718695 0.075467 0.069915
27279	16(1) 7(1) 5081.958 4867.607 0.721595 0.075429 0.070073
27280	16(1) 8(1) 5044.634 4837.976 0.708645 0.075418 0.069674
27281	16(1) 9(1) 4821.462 4601.468 0.721199 0.075191 0.069634
27282	16(1) 10(1) 4753.784 4541.625 0.717731 0.075396 0.069834
27283	16(1) 11(1) 4629.414 4426.902 0.714266 0.075424 0.069794
27284	16(1) 12(1) 4430.767 4218.737 0.712062 0.076121 0.070375
27285	16(1) 13(1) 3876.134 3613.732 0.726041 0.073366 0.068115
27286	16(1) 14(1) 3722.389 3532.239 0.717478 0.074321 0.068814
27287	16(1) 15(1) 3626.577 3463.197 0.730507 0.075976 0.070070
27288	17(1) 1(1) 6600.117 6280.659 0.718445 0.075533 0.069957
27289	17(1) 2(1) 6160.621 5770.581 0.717213 0.075702 0.070093
27290	17(1) 3(1) 6085.780 5783.002 0.719395 0.075403 0.069851
27291	17(1) 4(1) 5789.241 5540.659 0.717201 0.075705 0.070082
27292	17(1) 5(1) 5540.704 5314.987 0.736646 0.075996 0.070538
27293	17(1) 6(1) 4756.841 4556.415 0.716607 0.075813 0.070189
27294	17(1) 7(1) 4597.800 4390.402 0.719507 0.075776 0.070347
27295	17(1) 8(1) 4560.475 4373.407 0.706557 0.075765 0.069949
27296	17(1) 9(1) 4337.303 4143.534 0.719111 0.075537 0.069908
27297	17(1) 10(1) 4269.626 4078.333 0.715644 0.075742 0.070108
27298	17(1) 11(1) 4145.255 3975.734 0.712178 0.075771 0.070069
27299	17(1) 12(1) 3946.609 3750.507 0.709974 0.076467 0.070650
27300	17(1) 13(1) 3391.975 3156.475 0.723953 0.073712 0.068389
27301	17(1) 14(1) 3238.230 3074.595 0.715390 0.074668 0.069088
27302	17(1) 15(1) 3142.418 3006.504 0.728419 0.076322 0.070345
27303	17(1) 16(1) 6677.300 6357.060 0.719244 0.075445 0.069882
27304	18(1) 1(1) 5021.887 4807.523 0.730276 0.075535 0.069969
27305	18(1) 2(1) 4582.391 4391.287 0.729044 0.075705 0.070105
27306	18(1) 3(1) 4507.550 4299.111 0.731226 0.075405 0.069863
27307	18(1) 4(1) 4211.011 4067.680 0.729032 0.075708 0.070093
27308	18(1) 5(1) 3962.474 3838.186 0.748477 0.075999 0.070550
27309	18(1) 6(1) 3178.611 3083.660 0.728438 0.075816 0.070201
27310	H 18(1) 7(1) 3019.570 2916.114 0.731338 0.075779 0.070359
27311	18(1) 8(1) 2982.245 2904.056 0.718388 0.075768 0.069960
27312	18(1) 9(1) 2759.073 2670.925 0.730941 0.075540 0.069920
27313	18(1) 10(1) 2691.396 2603.871 0.727474 0.075745 0.070120
27314	18(1) 11(1) 2567.025 2495.909 0.724009 0.075773 0.070080
27315	18(1) 12(1) 2368.379 2278.758 0.721804 0.076470 0.070662
27316	18(1) 13(1) 1813.745 1685.193 0.735784 0.073715 0.068401
27317	18(1) 14(1) 1660.000 1602.184 0.727220 0.074671 0.069100
27318	18(1) 15(1) 1564.188 1533.368 0.740250 0.076325 0.070357
27319	18(1) 16(1) 5099.070 4884.056 0.731075 0.075448 0.069893
27320	18(1) 17(1) 4614.912 4414.128 0.728987 0.075794 0.070168
27321	19(1) 1(1) 4845.250 4628.154 0.715726 0.075653 0.070022
27322	19(1) 2(1) 4405.754 4224.077 0.714494 0.075823 0.070158
27323	19(1) 3(1) 4330.914 4148.287 0.716676 0.075524 0.069916
27324	19(1) 4(1) 4034.375 3891.157 0.714482 0.075826 0.070146
27325	19(1) 5(1) 3785.838 3661.067 0.733927 0.076117 0.070603
27326	19(1) 6(1) 3001.975 2897.718 0.713888 0.075934 0.070254
27327	19(1) 7(1) 2842.933 2757.286 0.716788 0.075897 0.070412
27328	19(1) 8(1) 2805.609 2725.070 0.703838 0.075886 0.070014
27329	19(1) 9(1) 2582.437 2494.398 0.716392 0.075658 0.069973
27330	19(1) 10(1) 2514.760 2426.106 0.712924 0.075863 0.070173
27331	19(1) 11(1) 2390.389 2315.969 0.709459 0.075892 0.070134
27332	19(1) 12(1) 2191.742 2092.311 0.707255 0.076588 0.070715
27333	19(1) 13(1) 1637.109 1508.570 0.721234 0.073833 0.068454
27334	19(1) 14(1) 1483.364 1425.454 0.712671 0.074789 0.069153
27335	19(1) 15(1) 1387.552 1356.457 0.725700 0.076443 0.070410
27336	19(1) 16(1) 4922.434 4706.748 0.716525 0.075566 0.069947
27337	19(1) 17(1) 4438.276 4250.484 0.714437 0.075913 0.070221
27338	19(1) 18(1) 2860.045 2768.919 0.726268 0.075915 0.070233
27339	20(1) 1(1) 4486.227 4291.424 0.715862 0.075646 0.070037
27340	20(1) 2(1) 4046.731 3885.809 0.714630 0.075815 0.070173
27341	20(1) 3(1) 3971.890 3806.041 0.716812 0.075516 0.069931
27342	20(1) 4(1) 3675.351 3553.963 0.714618 0.075818 0.070162
27343	20(1) 5(1) 3426.814 3325.380 0.734063 0.076110 0.070618
27344	20(1) 6(1) 2642.951 2565.031 0.714024 0.075926 0.070269
27345	20(1) 7(1) 2483.910 2422.574 0.716924 0.075889 0.070427
27346	20(1) 8(1) 2446.585 2390.546 0.703974 0.075878 0.070029
27347	20(1) 9(1) 2223.413 2157.197 0.716527 0.075650 0.069988
27348	20(1) 10(1) 2155.736 2089.302 0.713060 0.075855 0.070188
27349	20(1) 11(1) 2031.365 1979.849 0.709595 0.075884 0.070149
27350	20(1) 12(1) 1832.719 1762.931 0.707390 0.076580 0.070730
27351	20(1) 13(1) 1278.085 1171.175 0.721370 0.073825 0.068469
27352	20(1) 14(1) 1124.340 1088.618 0.712806 0.074781 0.069168
27353	20(1) 15(1) 1028.528 1019.918 0.725836 0.076435 0.070425
27354	20(1) 16(1) 4563.410 4368.892 0.716661 0.075558 0.069962
27355	20(1) 17(1) 4079.252 3910.414 0.714573 0.075905 0.070237
27356	20(1) 18(1) 2501.022 2435.656 0.726404 0.075907 0.070248
27357	20(1) 19(1) 2324.385 2256.923 0.711854 0.076026 0.070301
27358	21(1) 1(1) 4019.128 3756.802 0.705023 0.075051 0.069399
27359	21(1) 2(1) 3579.631 3350.294 0.703791 0.075221 0.069535
27360	21(1) 3(1) 3504.791 3267.283 0.705973 0.074921 0.069293
27361	21(1) 4(1) 3208.252 3018.543 0.703779 0.075224 0.069524
27362	21(1) 5(1) 2959.715 2888.646 0.723224 0.075515 0.069980
27363	21(1) 6(1) 2175.852 2035.874 0.703185 0.075332 0.069631
27364	21(1) 7(1) 2016.811 1888.297 0.706085 0.075295 0.069789
27365	21(1) 8(1) 1979.486 1858.631 0.693135 0.075284 0.069391
27366	21(1) 9(1) 1756.314 1619.678 0.705689 0.075056 0.069350
27367	21(1) 10(1) 1688.637 1558.462 0.702221 0.075261 0.069550
27368	21(1) 11(1) 1564.266 1449.935 0.698756 0.075289 0.069511
27369	21(1) 12(1) 1365.619 1227.815 0.696552 0.075986 0.070092
27370	21(1) 13(1) 810.986 588.669 0.710531 0.073231 0.067831
27371	21(1) 14(1) 657.241 535.218 0.701968 0.074187 0.068530
27372	21(1) 15(1) 561.429 479.241 0.714997 0.075841 0.069787
27373	21(1) 16(1) 4096.311 3832.671 0.705822 0.074964 0.069324
27374	21(1) 17(1) 3612.153 3374.552 0.703734 0.075310 0.069598
27375	21(1) 18(1) 2033.923 1903.724 0.715565 0.075313 0.069610
27376	21(1) 19(1) 1857.286 1725.665 0.701015 0.075431 0.069663
27377	21(1) 20(1) 1498.263 1389.226 0.701151 0.075423 0.069679
27378	22(1) 1(1) 3807.560 3612.572 0.718245 0.075518 0.069924
27379	22(1) 2(1) 3368.064 3203.599 0.717013 0.075687 0.070060
27380	22(1) 3(1) 3293.223 3126.780 0.719195 0.075388 0.069818
27381	22(1) 4(1) 2996.684 2868.846 0.717001 0.075691 0.070049
27382	22(1) 5(1) 2748.148 2652.176 0.736446 0.075982 0.070505
27383	22(1) 6(1) 1964.284 1885.511 0.716407 0.075799 0.070156
27384	22(1) 7(1) 1805.243 1739.259 0.719307 0.075761 0.070314
27385	22(1) 8(1) 1767.918 1711.144 0.706357 0.075750 0.069916
27386	22(1) 9(1) 1544.746 1472.084 0.718910 0.075522 0.069875
27387	22(1) 10(1) 1477.069 1406.151 0.715443 0.075728 0.070075
27388	H 22(1) 11(1) 1352.698 1291.212 0.711978 0.075756 0.070036
27389	22(1) 12(1) 1154.052 1080.466 0.709773 0.076453 0.070617
27390	22(1) 13(1) 599.418 469.447 0.723753 0.073698 0.068356
27391	22(1) 14(1) 445.673 404.419 0.715189 0.074653 0.069055
27392	22(1) 15(1) 349.862 342.526 0.728219 0.076307 0.070312
27393	22(1) 16(1) 3884.744 3689.264 0.719044 0.075430 0.069849
27394	22(1) 17(1) 3400.585 3225.201 0.716956 0.075777 0.070123
27395	22(1) 18(1) 1822.355 1752.630 0.728787 0.075780 0.070135
27396	22(1) 19(1) 1645.719 1569.158 0.714237 0.075898 0.070188
27397	22(1) 20(1) 1286.695 1250.837 0.714373 0.075890 0.070203
27398	22(1) 21(1) 819.596 695.141 0.703534 0.075296 0.069565
27399	23(1) 1(1) 3569.640 3273.350 0.724121 0.075516 0.069980
27400	23(1) 2(1) 3130.144 2869.006 0.722889 0.075685 0.070116
27401	23(1) 3(1) 3055.304 2787.123 0.725071 0.075386 0.069873
27402	23(1) 4(1) 2758.765 2534.185 0.722877 0.075689 0.070104
27403	23(1) 5(1) 2510.228 2319.287 0.742322 0.075980 0.070561
27404	23(1) 6(1) 1726.365 1550.508 0.722283 0.075797 0.070212
27405	23(1) 7(1) 1567.323 1404.864 0.725183 0.075759 0.070370
27406	23(1) 8(1) 1529.999 1375.193 0.712233 0.075748 0.069971
27407	23(1) 9(1) 1306.827 1136.658 0.724786 0.075520 0.069931
27408	23(1) 10(1) 1239.150 1075.762 0.721319 0.075726 0.070131
27409	23(1) 11(1) 1114.779 966.798 0.717854 0.075754 0.070091
27410	23(1) 12(1) 916.132 733.650 0.715649 0.076451 0.070673
27411	23(1) 13(1) 361.499 150.905 0.729629 0.073696 0.068412
27412	23(1) 14(1) 207.754 65.037 0.721065 0.074651 0.069111
27413	23(1) 15(1) 111.942 -9.047 0.734095 0.076305 0.070367
27414	23(1) 16(1) 3646.824 3350.374 0.724920 0.075428 0.069904
27415	23(1) 17(1) 3162.665 2892.469 0.722832 0.075775 0.070179
27416	23(1) 18(1) 1584.435 1420.858 0.734663 0.075778 0.070191
27417	23(1) 19(1) 1407.799 1245.228 0.720113 0.075896 0.070244
27418	23(1) 20(1) 1048.775 905.034 0.720249 0.075888 0.070259
27419	23(1) 21(1) 581.676 368.741 0.709410 0.075294 0.069621
27420	23(1) 22(1) 370.109 201.930 0.722632 0.075760 0.070146
27421	24(1) 1(1) 3549.374 2154.047 0.734562 0.072169 0.067684
27422	24(1) 2(1) 3109.878 1752.994 0.733330 0.072339 0.067820
27423	24(1) 3(1) 3035.038 1667.254 0.735513 0.072039 0.067577
27424	24(1) 4(1) 2738.499 1413.034 0.733318 0.072342 0.067808
27425	24(1) 5(1) 2489.962 1179.847 0.752764 0.072633 0.068265
27426	24(1) 6(1) 1706.099 431.588 0.732724 0.072450 0.067916
27427	24(1) 7(1) 1547.057 283.796 0.735625 0.072412 0.068074
27428	24(1) 8(1) 1509.733 256.061 0.722674 0.072402 0.067675
27429	24(1) 9(1) 1286.561 5.236 0.735228 0.072174 0.067635
27430	24(1) 10(1) 1218.884 -42.859 0.731761 0.072379 0.067835
27431	24(1) 11(1) 1094.513 -153.960 0.728296 0.072407 0.067795
27432	24(1) 12(1) 895.866 -372.875 0.726091 0.073104 0.068377
27433	24(1) 13(1) 341.233 -1038.456 0.740071 0.070349 0.066116
27434	24(1) 14(1) 187.488 -1053.352 0.731507 0.071305 0.066815
27435	24(1) 15(1) 91.676 -1139.410 0.744537 0.072959 0.068072
27436	24(1) 16(1) 3626.558 2229.879 0.735362 0.072082 0.067608
27437	24(1) 17(1) 3142.400 1776.474 0.733274 0.072428 0.067883
27438	24(1) 18(1) 1564.169 301.160 0.745104 0.072431 0.067895
27439	24(1) 19(1) 1387.533 125.324 0.730555 0.072549 0.067948
27440	24(1) 20(1) 1028.509 -213.502 0.730690 0.072541 0.067963
27441	24(1) 21(1) 561.410 -763.721 0.719852 0.071947 0.067325
27442	24(1) 22(1) 349.843 -887.113 0.733074 0.072413 0.067850
27443	24(1) 23(1) 111.923 -1353.380 0.738950 0.072411 0.067906
27444
27445	==================================================
27446	Thermodynamic properties and Partition Functions
27447	==================================================
27448
27449	ZPE(harm) = 0.21273D+03 kJ/mol ZPE(anh)= 0.20529D+03 kJ/mol
27450
27451	Input values of T(K) and P(atm): 298.15 1.00
27452	Harmonic value SPT anharmonic value
27453	Qvib 0.19668D-34 0.25995D-34
27454	QZvib 0.36539D+03 0.24006D+02
27455	Energy 0.23171D+03 0.22064D+03 kJ/mol
27456	Enthalpy 0.23419D+03 0.22312D+03 kJ/mol
27457	Entropy 0.35520D+03 0.32039D+03 J/(mol K)
27458	Sp.Heat(V) 0.85639D+02 0.71765D+02 J/(mol K)
27459	Sp.Heat(P) 0.93954D+02 0.80079D+02 J/(mol K)
27460
27461	T = 298.15 K; P = 1.00 atm
27462	Harmonic value SPT anharmonic value
27463	Qvib 0.19668D-34 0.25995D-34
27464	QZvib 0.36539D+03 0.24006D+02
27465	Energy 0.23171D+03 0.22064D+03 kJ/mol
27466	Enthalpy 0.23419D+03 0.22312D+03 kJ/mol
27467	Entropy 0.35520D+03 0.32039D+03 J/(mol K)
27468	Sp.Heat(V) 0.85639D+02 0.71765D+02 J/(mol K)
27469	Sp.Heat(P) 0.93954D+02 0.80079D+02 J/(mol K)
27470
27471	T = 500.00 K; P = 1.00 atm
27472	Harmonic value SPT anharmonic value
27473	Qvib 0.36659D-18 0.66031D-19
27474	QZvib 0.61332D+04 0.18447D+03
27475	Energy 0.25176D+03 0.23786D+03 kJ/mol
27476	Enthalpy 0.25592D+03 0.24202D+03 kJ/mol
27477	Entropy 0.41025D+03 0.36820D+03 J/(mol K)
27478	Sp.Heat(V) 0.11267D+03 0.98593D+02 J/(mol K)
27479	Sp.Heat(P) 0.12099D+03 0.10691D+03 J/(mol K)
27480
27481	T = 1000.00 K; P = 1.00 atm
27482	Harmonic value SPT anharmonic value
27483	Qvib 0.12934D-04 0.31608D-06
27484	QZvib 0.16730D+07 0.16707D+05
27485	Energy 0.32113D+03 0.30023D+03 kJ/mol
27486	Enthalpy 0.32944D+03 0.30855D+03 kJ/mol
27487	Entropy 0.51028D+03 0.45852D+03 J/(mol K)
27488	Sp.Heat(V) 0.16018D+03 0.14622D+03 J/(mol K)
27489	Sp.Heat(P) 0.16849D+03 0.15453D+03 J/(mol K)
27490
27491	T = 1500.00 K; P = 1.00 atm
27492	Harmonic value SPT anharmonic value
27493	Qvib 0.65085D+01 0.60908D-01
27494	QZvib 0.16646D+09 0.85783D+06
27495	Energy 0.40835D+03 0.38037D+03 kJ/mol
27496	Enthalpy 0.42082D+03 0.39284D+03 kJ/mol
27497	Entropy 0.58402D+03 0.52653D+03 J/(mol K)
27498	Sp.Heat(V) 0.18600D+03 0.17155D+03 J/(mol K)
27499	Sp.Heat(P) 0.19431D+03 0.17987D+03 J/(mol K)
27500
27501	T = 2000.00 K; P = 1.00 atm
27502	Harmonic value SPT anharmonic value
27503	Qvib 0.23425D+05 0.11708D+03
27504	QZvib 0.84247D+10 0.26917D+08
27505	Energy 0.50515D+03 0.46980D+03 kJ/mol
27506	Enthalpy 0.52178D+03 0.48643D+03 kJ/mol
27507	Entropy 0.64201D+03 0.58028D+03 J/(mol K)
27508	Sp.Heat(V) 0.19983D+03 0.18481D+03 J/(mol K)
27509	Sp.Heat(P) 0.20814D+03 0.19312D+03 J/(mol K)
27510
27511	==================================================
27512	Anharmonic Transition Moments
27513	==================================================
27514
27515	## DEPERTURBED TRANSITIONS MOMENTS ##
27516
27517	Electric dipole : Fundamental Bands
27518	------------------------------------------------------------------------
27519	Mode(n) X Y Z
27520	1(1) -0.247280D-02 0.365834D-03 0.206769D-06
27521	2(1) 0.156910D-01 0.161374D-01 -0.453614D-06
27522	3(1) -0.305156D-01 0.249687D-01 0.406813D-06
27523	4(1) -0.113962D-02 -0.352695D-02 0.165501D-05
27524	5(1) 0.101331D+00 0.949424D-02 0.612464D-06
27525	6(1) 0.145466D-01 0.249359D-01 -0.237442D-06
27526	7(1) 0.488159D-02 0.673999D-02 -0.209969D-06
27527	8(1) 0.118298D-01 -0.116138D-02 -0.299661D-07
27528	9(1) -0.155592D-01 -0.791615D-02 0.150578D-05
27529	10(1) -0.106654D-01 -0.971759D-02 -0.205962D-06
27530	11(1) -0.135965D-02 0.276958D-01 0.239464D-06
27531	12(1) 0.949138D-01 -0.371839D-01 -0.628848D-06
27532	13(1) 0.378680D-01 -0.124377D-01 0.166717D-05
27533	14(1) -0.813672D-01 -0.274765D-01 0.409644D-05
27534	15(1) 0.499020D-01 0.762990D-02 -0.559266D-03
27535	16(1) -0.322780D-06 0.106277D-06 0.541991D-02
27536	17(1) -0.143710D-06 -0.603978D-08 -0.213379D-01
27537	18(1) 0.487573D-06 0.206583D-06 0.154071D-01
27538	19(1) 0.798642D-06 -0.160649D-06 -0.102935D-02
27539	20(1) 0.281980D-06 0.444723D-06 -0.477504D-02
27540	21(1) 0.182620D-05 0.156148D-05 0.474431D-01
27541	22(1) 0.509707D-06 0.500531D-06 -0.464279D-01
27542	23(1) -0.373084D-04 -0.281298D-04 -0.335962D+00
27543	24(1) 0.307934D-04 0.372145D-04 0.178494D+01
27544
27545	Electric dipole : Overtones
27546	------------------------------------------------------------------------
27547	Mode(n) X Y Z
27548	1(2) -0.956284D-03 -0.267759D-02 0.233977D-09
27549	2(2) -0.759317D-03 0.118818D-02 0.121681D-10
27550	3(2) -0.205987D-02 0.245894D-04 0.157972D-09
27551	4(2) 0.911579D-03 -0.772086D-03 0.411595D-10
27552	5(2) 0.572086D-02 0.840853D-03 0.116300D-08
27553	6(2) -0.493820D-03 -0.112302D-02 0.967082D-10
27554	7(2) -0.594015D-03 0.155173D-02 0.603565D-10
27555	8(2) -0.660952D-02 0.591521D-03 -0.965424D-10
27556	9(2) 0.192398D-02 0.143639D-02 -0.256377D-09
27557	10(2) 0.253442D-03 -0.174105D-02 -0.253596D-10
27558	11(2) -0.226966D-02 0.259724D-02 0.964110D-10
27559	12(2) -0.813347D-02 -0.679400D-02 -0.433864D-08
27560	13(2) -0.214789D-01 -0.725265D-02 0.601588D-07
27561	14(2) 0.261272D-01 0.820063D-03 -0.147091D-08
27562	15(2) -0.125121D-01 -0.357887D-02 0.145983D-05
27563	16(2) -0.422473D-03 -0.263634D-02 0.154022D-09
27564	17(2) 0.816863D-03 0.138931D-02 -0.150898D-08
27565	18(2) -0.566445D-02 -0.147332D-02 -0.997037D-10
27566	19(2) 0.135916D-04 -0.260961D-02 -0.373670D-09
27567	20(2) -0.216448D-02 -0.219991D-02 -0.973692D-09
27568	21(2) -0.402366D-01 -0.601291D-03 -0.187240D-07
27569	22(2) -0.176903D-01 -0.280476D-02 0.342713D-09
27570	23(2) -0.287507D-01 -0.621456D-02 -0.186395D-09
27571	24(2) 0.407787D-02 -0.391277D-01 0.641191D-05
27572
27573	Electric dipole : Combination Bands
27574	------------------------------------------------------------------------
27575	Mode(n) Mode(n) X Y Z
27576	2(1) 1(1) -0.102342D-04 -0.284272D-03 -0.157055D-09
27577	3(1) 1(1) 0.377663D-03 0.754368D-03 0.187692D-09
27578	3(1) 2(1) 0.230048D-02 -0.871157D-03 -0.394456D-09
27579	4(1) 1(1) -0.155899D-04 -0.760157D-05 -0.202619D-09
27580	4(1) 2(1) 0.102450D-03 -0.669910D-04 0.162751D-10
27581	4(1) 3(1) -0.177730D-04 0.517439D-04 -0.237633D-09
27582	5(1) 1(1) 0.930289D-03 0.526402D-03 -0.301440D-09
27583	5(1) 2(1) -0.109617D-02 -0.346102D-03 0.640116D-10
27584	5(1) 3(1) 0.153373D-03 -0.865328D-03 -0.274476D-09
27585	5(1) 4(1) -0.522507D-04 -0.108887D-02 -0.611121D-10
27586	6(1) 1(1) -0.108766D-02 -0.311772D-03 -0.390325D-08
27587	6(1) 2(1) -0.984698D-05 -0.398188D-03 -0.114940D-08
27588	6(1) 3(1) -0.242772D-03 0.284437D-03 -0.877132D-09
27589	6(1) 4(1) 0.324788D-04 -0.542776D-04 0.529895D-11
27590	6(1) 5(1) -0.334279D-03 0.404593D-03 -0.180474D-09
27591	7(1) 1(1) -0.116051D-03 -0.121885D-03 0.650263D-09
27592	7(1) 2(1) 0.147588D-02 -0.522356D-03 -0.112836D-07
27593	7(1) 3(1) -0.373759D-02 0.433126D-03 0.107803D-07
27594	7(1) 4(1) 0.132773D-03 -0.150559D-03 -0.698497D-10
27595	7(1) 5(1) 0.892674D-04 -0.312593D-03 0.138129D-09
27596	7(1) 6(1) 0.120177D-02 0.650646D-03 -0.348432D-09
27597	8(1) 1(1) -0.647575D-03 -0.946095D-03 -0.119059D-08
27598	8(1) 2(1) -0.192328D-02 -0.116097D-02 0.173187D-07
27599	8(1) 3(1) 0.153825D-02 -0.961713D-03 -0.992300D-08
27600	8(1) 4(1) -0.785831D-04 0.288906D-05 -0.110709D-11
27601	8(1) 5(1) 0.100941D-02 0.510337D-03 0.678903D-10
27602	8(1) 6(1) -0.164804D-02 -0.211935D-02 -0.315827D-09
27603	8(1) 7(1) -0.155862D-02 -0.315497D-02 -0.895986D-09
27604	9(1) 1(1) -0.285549D-03 -0.273507D-03 -0.863700D-09
27605	9(1) 2(1) -0.354605D-04 0.192648D-03 0.646384D-09
27606	9(1) 3(1) -0.893011D-04 0.119523D-03 0.120274D-08
27607	9(1) 4(1) 0.367015D-02 0.861844D-03 -0.192296D-07
27608	9(1) 5(1) -0.495438D-02 0.169694D-02 0.228747D-07
27609	9(1) 6(1) -0.135578D-03 -0.190959D-03 -0.137993D-08
27610	9(1) 7(1) -0.238146D-05 0.941667D-04 -0.456321D-09
27611	9(1) 8(1) 0.635405D-04 -0.130424D-03 -0.157191D-09
27612	10(1) 1(1) 0.149949D-02 0.223118D-02 -0.754397D-08
27613	10(1) 2(1) 0.518440D-04 -0.754191D-03 -0.478886D-08
27614	10(1) 3(1) -0.173450D-02 -0.160983D-03 -0.312443D-07
27615	10(1) 4(1) 0.339805D-04 -0.312669D-04 -0.625781D-09
27616	10(1) 5(1) 0.399103D-03 0.293612D-03 0.116290D-08
27617	10(1) 6(1) 0.519990D-03 -0.769729D-03 -0.659156D-08
27618	10(1) 7(1) -0.162293D-02 -0.389446D-03 0.660192D-08
27619	10(1) 8(1) 0.192122D-02 -0.181733D-02 0.404850D-08
27620	10(1) 9(1) -0.109176D-02 -0.166051D-03 0.350280D-09
27621	11(1) 1(1) 0.400249D-03 -0.823461D-03 0.352443D-08
27622	11(1) 2(1) 0.136141D-02 0.907642D-03 -0.257546D-08
27623	11(1) 3(1) -0.295078D-02 0.179056D-02 -0.674575D-08
27624	11(1) 4(1) 0.319455D-04 0.408124D-04 -0.406627D-09
27625	11(1) 5(1) -0.639978D-03 -0.520669D-03 0.374274D-09
27626	11(1) 6(1) -0.305909D-03 0.170456D-02 0.452749D-08
27627	11(1) 7(1) -0.378703D-03 0.165965D-03 0.215779D-08
27628	11(1) 8(1) -0.486531D-03 0.893891D-03 0.298550D-08
27629	11(1) 9(1) -0.350591D-03 0.255446D-03 -0.177178D-08
27630	11(1) 10(1) -0.222376D-03 0.907902D-03 0.321588D-08
27631	12(1) 1(1) -0.264960D-02 -0.154032D-02 0.336526D-07
27632	12(1) 2(1) -0.656887D-03 0.212402D-03 0.295507D-09
27633	12(1) 3(1) 0.153260D-02 -0.211945D-02 -0.190032D-07
27634	12(1) 4(1) 0.208241D-03 0.155424D-03 -0.278660D-08
27635	12(1) 5(1) -0.657756D-03 0.611347D-03 0.141091D-08
27636	12(1) 6(1) 0.269962D-02 0.954032D-03 0.365297D-07
27637	12(1) 7(1) 0.756315D-03 -0.964638D-03 0.636828D-08
27638	12(1) 8(1) -0.165533D-02 0.762018D-03 0.659717D-08
27639	12(1) 9(1) 0.311953D-02 0.780146D-03 0.101301D-08
27640	12(1) 10(1) 0.346960D-02 0.156077D-02 -0.261506D-08
27641	12(1) 11(1) 0.306973D-02 -0.618951D-02 0.721713D-09
27642	13(1) 1(1) 0.415528D-03 0.449677D-03 0.147091D-08
27643	13(1) 2(1) 0.249708D-03 -0.260372D-03 0.497996D-09
27644	13(1) 3(1) 0.272001D-03 0.390386D-03 0.103709D-07
27645	13(1) 4(1) -0.750720D-03 0.301303D-03 -0.986355D-07
27646	13(1) 5(1) 0.195500D-03 0.129654D-02 -0.866810D-07
27647	13(1) 6(1) -0.570021D-03 -0.488189D-04 0.114236D-08
27648	13(1) 7(1) 0.268765D-03 -0.276346D-03 -0.337846D-08
27649	13(1) 8(1) 0.136939D-03 0.190190D-05 -0.746656D-08
27650	13(1) 9(1) 0.263510D-01 0.377930D-02 -0.126538D-08
27651	13(1) 10(1) -0.592237D-03 -0.663679D-03 0.260342D-09
27652	13(1) 11(1) 0.365713D-03 0.185179D-03 -0.316443D-07
27653	13(1) 12(1) -0.190564D-02 0.338771D-03 0.735545D-08
27654	14(1) 1(1) -0.446479D-03 -0.167324D-03 0.149397D-07
27655	14(1) 2(1) 0.748041D-03 -0.503893D-03 0.252062D-08
27656	14(1) 3(1) 0.138972D-02 0.125839D-02 0.431733D-07
27657	14(1) 4(1) 0.267234D-04 0.618033D-03 0.159101D-07
27658	14(1) 5(1) 0.202387D-01 0.251468D-02 0.178392D-07
27659	14(1) 6(1) 0.768547D-03 -0.455905D-03 0.266171D-07
27660	14(1) 7(1) 0.155367D-02 0.185069D-03 -0.257516D-07
27661	14(1) 8(1) -0.210246D-02 -0.112213D-02 -0.233235D-07
27662	14(1) 9(1) 0.265327D-02 0.118498D-02 -0.210823D-08
27663	14(1) 10(1) -0.177653D-03 0.202168D-03 0.206388D-07
27664	14(1) 11(1) 0.108011D-02 -0.623523D-03 -0.198950D-06
27665	14(1) 12(1) -0.542984D-02 -0.390874D-02 0.358029D-07
27666	14(1) 13(1) -0.362798D-02 0.164734D-02 0.634010D-09
27667	15(1) 1(1) -0.690546D-04 -0.444756D-03 0.336965D-06
27668	15(1) 2(1) -0.188746D-02 0.218574D-02 -0.874321D-06
27669	15(1) 3(1) -0.237980D-02 -0.332996D-02 0.650453D-06
27670	15(1) 4(1) -0.575206D-03 -0.252859D-03 0.283021D-05
27671	15(1) 5(1) -0.194186D-01 -0.446708D-02 0.912585D-06
27672	15(1) 6(1) -0.178350D-02 0.844792D-03 -0.562429D-06
27673	15(1) 7(1) -0.270214D-02 0.176035D-02 -0.599688D-06
27674	15(1) 8(1) 0.362714D-02 0.251247D-02 0.277576D-07
27675	15(1) 9(1) 0.554062D-02 0.187007D-03 0.303499D-05
27676	15(1) 10(1) -0.948443D-04 -0.144643D-02 -0.156520D-06
27677	15(1) 11(1) -0.352047D-02 0.472196D-03 0.626384D-06
27678	15(1) 12(1) 0.153571D-01 0.465521D-02 -0.133551D-05
27679	15(1) 13(1) -0.172773D-01 -0.219674D-02 0.169328D-05
27680	15(1) 14(1) 0.323413D-02 0.405730D-02 -0.848025D-06
27681	16(1) 1(1) -0.349152D-09 -0.639773D-09 -0.425744D-02
27682	16(1) 2(1) 0.526553D-10 -0.146724D-09 -0.106405D-03
27683	16(1) 3(1) -0.107116D-08 -0.432636D-09 0.619651D-03
27684	16(1) 4(1) 0.208396D-09 -0.105308D-09 -0.690277D-05
27685	16(1) 5(1) -0.944988D-10 -0.922361D-10 0.663476D-03
27686	16(1) 6(1) 0.100876D-09 0.196366D-09 -0.454375D-02
27687	16(1) 7(1) -0.338735D-09 -0.392662D-10 -0.244684D-03
27688	16(1) 8(1) 0.181202D-09 0.152340D-09 -0.132898D-02
27689	16(1) 9(1) 0.120250D-08 0.878717D-09 -0.227937D-03
27690	16(1) 10(1) 0.246394D-08 0.151796D-08 0.234328D-02
27691	16(1) 11(1) -0.115452D-08 -0.991094D-09 -0.350451D-03
27692	16(1) 12(1) -0.107391D-07 -0.589881D-08 -0.290067D-02
27693	16(1) 13(1) -0.741918D-09 0.197799D-09 0.477875D-03
27694	16(1) 14(1) -0.450318D-08 -0.192867D-08 -0.523813D-03
27695	16(1) 15(1) -0.560595D-06 0.241471D-06 -0.382729D-03
27696	17(1) 1(1) -0.876410D-09 -0.756259D-09 0.341654D-03
27697	17(1) 2(1) -0.154577D-09 -0.174925D-09 -0.225972D-02
27698	17(1) 3(1) -0.105696D-08 -0.898349D-09 0.279000D-03
27699	17(1) 4(1) -0.245181D-09 -0.313350D-09 -0.165153D-04
27700	17(1) 5(1) -0.450723D-09 -0.298260D-09 0.567692D-03
27701	17(1) 6(1) 0.181694D-09 0.201196D-09 0.851591D-03
27702	17(1) 7(1) -0.522270D-08 -0.292375D-08 0.669273D-03
27703	17(1) 8(1) 0.164770D-08 0.905164D-09 0.222933D-02
27704	17(1) 9(1) 0.175192D-08 0.150401D-08 -0.149117D-03
27705	17(1) 10(1) -0.588777D-08 -0.334528D-08 0.751725D-03
27706	17(1) 11(1) -0.161599D-08 -0.715915D-09 -0.109196D-02
27707	17(1) 12(1) -0.197418D-08 -0.116188D-08 0.398431D-03
27708	17(1) 13(1) 0.243674D-08 0.193116D-08 0.159892D-03
27709	17(1) 14(1) 0.681286D-08 0.415906D-08 -0.113763D-03
27710	17(1) 15(1) -0.437374D-06 0.161742D-06 -0.726391D-03
27711	17(1) 16(1) 0.263386D-04 0.497936D-03 -0.540638D-09
27712	18(1) 1(1) 0.510140D-09 0.450846D-09 -0.456836D-03
27713	18(1) 2(1) -0.575904D-08 -0.345772D-08 -0.218867D-02
27714	18(1) 3(1) 0.368107D-08 0.254911D-08 -0.957654D-03
27715	18(1) 4(1) 0.611738D-10 0.585247D-10 0.205854D-04
27716	18(1) 5(1) -0.940187D-10 -0.411775D-10 0.292910D-03
27717	18(1) 6(1) -0.721728D-10 0.333080D-10 -0.589131D-03
27718	18(1) 7(1) -0.629959D-10 0.528186D-10 -0.114562D-02
27719	18(1) 8(1) 0.292205D-10 -0.625049D-10 -0.332587D-02
27720	18(1) 9(1) -0.124529D-08 -0.879514D-09 -0.972156D-04
27721	18(1) 10(1) 0.732648D-09 0.355543D-09 -0.566303D-04
27722	18(1) 11(1) 0.122594D-08 0.408691D-09 -0.382602D-03
27723	18(1) 12(1) 0.648424D-10 -0.271613D-09 -0.607514D-03
27724	18(1) 13(1) -0.503141D-09 0.743619D-10 0.196785D-03
27725	18(1) 14(1) 0.375743D-08 0.197113D-08 -0.202286D-03
27726	18(1) 15(1) 0.882546D-06 0.810078D-07 -0.387464D-03
27727	18(1) 16(1) -0.743056D-04 -0.787940D-03 0.156126D-08
27728	18(1) 17(1) 0.157878D-02 0.106983D-02 -0.114025D-07
27729	19(1) 1(1) 0.220570D-08 0.120769D-08 0.119341D-02
27730	19(1) 2(1) -0.145100D-08 -0.666129D-09 -0.171741D-02
27731	19(1) 3(1) 0.269019D-08 0.137036D-08 -0.107205D-02
27732	19(1) 4(1) 0.563803D-10 0.157827D-09 -0.746435D-06
27733	19(1) 5(1) 0.165250D-09 -0.587752D-10 -0.578666D-04
27734	19(1) 6(1) -0.563004D-09 -0.344490D-09 -0.336832D-02
27735	19(1) 7(1) 0.377688D-09 0.202291D-09 0.437728D-03
27736	19(1) 8(1) 0.132635D-09 0.249905D-09 0.326793D-03
27737	19(1) 9(1) 0.965874D-09 0.968625D-09 -0.776180D-04
27738	19(1) 10(1) -0.401918D-09 -0.103569D-09 -0.759062D-03
27739	19(1) 11(1) -0.719674D-09 -0.989623D-09 -0.511297D-04
27740	19(1) 12(1) 0.199509D-08 0.790440D-09 0.206133D-02
27741	19(1) 13(1) -0.174038D-08 -0.969099D-09 -0.134239D-03
27742	19(1) 14(1) -0.111326D-07 -0.662818D-08 0.131645D-02
27743	19(1) 15(1) 0.122520D-05 -0.231192D-06 -0.958352D-03
27744	19(1) 16(1) 0.804206D-04 0.285142D-02 -0.120301D-07
27745	19(1) 17(1) 0.510291D-03 0.149458D-02 0.564380D-08
27746	19(1) 18(1) 0.620119D-02 -0.446779D-02 -0.229051D-08
27747	20(1) 1(1) 0.393112D-08 0.243993D-08 -0.693994D-03
27748	20(1) 2(1) -0.838883D-09 -0.313723D-09 0.496611D-03
27749	20(1) 3(1) -0.408878D-08 -0.385900D-08 0.935728D-03
27750	20(1) 4(1) 0.124509D-09 0.137539D-09 0.492831D-05
27751	20(1) 5(1) 0.497631D-09 0.144583D-09 -0.526410D-03
27752	20(1) 6(1) -0.166718D-08 -0.169051D-08 -0.286885D-02
27753	20(1) 7(1) -0.265340D-08 -0.163461D-08 0.609746D-03
27754	20(1) 8(1) 0.976136D-10 -0.288452D-09 0.659894D-03
27755	20(1) 9(1) 0.287909D-08 0.181888D-08 -0.183322D-03
27756	20(1) 10(1) 0.498892D-09 -0.316027D-09 -0.280643D-03
27757	20(1) 11(1) -0.834771D-09 -0.162706D-09 0.126797D-02
27758	20(1) 12(1) 0.132861D-08 0.190028D-08 0.258250D-02
27759	20(1) 13(1) 0.238014D-08 0.132441D-08 -0.226027D-03
27760	20(1) 14(1) 0.247134D-08 0.184251D-08 0.676573D-03
27761	20(1) 15(1) 0.239628D-06 0.576404D-06 -0.335009D-03
27762	20(1) 16(1) -0.375049D-03 -0.224153D-03 -0.188647D-07
27763	20(1) 17(1) -0.346788D-04 0.221253D-03 -0.158788D-07
27764	20(1) 18(1) 0.723278D-03 0.152891D-02 0.121769D-07
27765	20(1) 19(1) -0.173512D-02 -0.553591D-03 -0.294235D-09
27766	21(1) 1(1) 0.587102D-08 0.337144D-08 -0.877379D-03
27767	21(1) 2(1) -0.309827D-10 -0.100628D-09 -0.522442D-02
27768	21(1) 3(1) -0.398620D-09 -0.282031D-09 -0.847071D-04
27769	21(1) 4(1) -0.141874D-08 -0.665585D-09 -0.113342D-03
27770	21(1) 5(1) -0.724112D-08 -0.426197D-08 -0.117054D-02
27771	21(1) 6(1) -0.448907D-08 -0.256843D-08 0.235615D-02
27772	21(1) 7(1) 0.121449D-08 0.791363D-09 -0.239566D-03
27773	21(1) 8(1) -0.557584D-09 -0.294821D-09 -0.494988D-03
27774	21(1) 9(1) 0.997552D-07 0.573510D-07 -0.116225D-02
27775	21(1) 10(1) 0.270219D-08 0.156719D-08 -0.748330D-03
27776	21(1) 11(1) -0.786946D-09 -0.201986D-09 0.142437D-02
27777	21(1) 12(1) 0.108899D-07 0.641895D-08 0.338509D-02
27778	21(1) 13(1) 0.118425D-06 0.678793D-07 0.876021D-04
27779	21(1) 14(1) -0.125396D-07 -0.774632D-08 -0.102175D-01
27780	21(1) 15(1) 0.345650D-05 0.362006D-05 0.641169D-02
27781	21(1) 16(1) -0.888361D-03 -0.591835D-03 -0.132127D-07
27782	21(1) 17(1) 0.349090D-03 -0.721571D-03 0.220085D-08
27783	21(1) 18(1) 0.427644D-03 -0.183622D-03 -0.291886D-08
27784	21(1) 19(1) -0.203898D-02 -0.389715D-03 -0.246291D-07
27785	21(1) 20(1) 0.139854D-02 0.620938D-02 -0.262262D-07
27786	22(1) 1(1) -0.133738D-07 -0.754633D-08 0.451349D-03
27787	22(1) 2(1) 0.760272D-08 0.411671D-08 0.877144D-03
27788	22(1) 3(1) 0.168040D-07 0.102460D-07 -0.139954D-02
27789	22(1) 4(1) -0.191402D-08 -0.154624D-08 -0.301866D-04
27790	22(1) 5(1) -0.669717D-08 -0.383483D-08 0.525641D-03
27791	22(1) 6(1) 0.104462D-07 0.570594D-08 -0.476640D-02
27792	22(1) 7(1) -0.974535D-10 -0.207604D-09 0.129042D-02
27793	22(1) 8(1) 0.929957D-08 0.580767D-08 0.115910D-02
27794	22(1) 9(1) 0.713975D-07 0.405835D-07 0.546097D-03
27795	22(1) 10(1) -0.411400D-08 -0.208314D-08 0.414343D-02
27796	22(1) 11(1) 0.132341D-08 0.340174D-09 -0.216427D-02
27797	22(1) 12(1) -0.568634D-09 -0.133016D-09 -0.684281D-02
27798	22(1) 13(1) 0.960129D-07 0.562289D-07 0.646658D-04
27799	22(1) 14(1) 0.710524D-09 0.667172D-10 0.632006D-03
27800	22(1) 15(1) 0.254001D-06 0.632013D-06 0.931266D-03
27801	22(1) 16(1) 0.677729D-03 0.440725D-03 0.342714D-07
27802	22(1) 17(1) 0.536555D-03 0.218939D-02 0.156482D-07
27803	22(1) 18(1) -0.977461D-03 0.477423D-03 0.242587D-07
27804	22(1) 19(1) 0.162632D-02 0.553491D-03 0.521113D-07
27805	22(1) 20(1) 0.250948D-03 -0.220476D-02 0.119981D-06
27806	22(1) 21(1) -0.292921D-02 -0.521890D-02 0.212550D-09
27807	23(1) 1(1) 0.207987D-07 0.129123D-07 0.694128D-03
27808	23(1) 2(1) 0.338259D-07 0.185288D-07 0.635400D-02
27809	23(1) 3(1) 0.651294D-07 0.376232D-07 -0.539662D-02
27810	23(1) 4(1) -0.155560D-06 -0.894779D-07 0.515751D-03
27811	23(1) 5(1) 0.249639D-09 0.168947D-08 -0.825801D-03
27812	23(1) 6(1) -0.274184D-07 -0.149486D-07 0.463786D-02
27813	23(1) 7(1) 0.489322D-08 0.257386D-08 0.443110D-02
27814	23(1) 8(1) 0.374876D-07 0.211864D-07 0.542395D-03
27815	23(1) 9(1) -0.111275D-06 -0.631730D-07 0.100327D-02
27816	23(1) 10(1) -0.351505D-07 -0.220056D-07 -0.370071D-02
27817	23(1) 11(1) -0.104895D-07 -0.762009D-08 0.537693D-03
27818	23(1) 12(1) -0.547325D-08 -0.570577D-08 0.136518D-01
27819	23(1) 13(1) -0.172524D-06 -0.944171D-07 0.630610D-02
27820	23(1) 14(1) 0.161110D-08 -0.224669D-08 0.552031D-02
27821	23(1) 15(1) 0.561535D-05 -0.939679D-05 0.753656D-03
27822	23(1) 16(1) -0.833185D-03 -0.399048D-03 -0.535935D-07
27823	23(1) 17(1) 0.434193D-02 0.698143D-03 0.755174D-07
27824	23(1) 18(1) -0.225584D-02 -0.181067D-02 0.178635D-06
27825	23(1) 19(1) -0.143961D-02 -0.815869D-03 -0.293736D-06
27826	23(1) 20(1) -0.196448D-02 0.566489D-04 0.726953D-07
27827	23(1) 21(1) 0.588588D-02 -0.657687D-03 0.409270D-09
27828	23(1) 22(1) 0.267989D-01 0.851163D-02 -0.152219D-09
27829	24(1) 1(1) 0.630141D-06 -0.467221D-06 -0.286622D-03
27830	24(1) 2(1) -0.495746D-06 0.543245D-06 -0.688059D-03
27831	24(1) 3(1) -0.110781D-05 -0.554582D-06 -0.188689D-02
27832	24(1) 4(1) 0.278960D-06 0.506366D-06 -0.234036D-02
27833	24(1) 5(1) 0.973993D-06 -0.671691D-06 -0.292112D-02
27834	24(1) 6(1) 0.709969D-06 -0.130983D-06 0.663491D-03
27835	24(1) 7(1) 0.557985D-07 0.342789D-06 0.944600D-03
27836	24(1) 8(1) -0.180026D-07 0.289389D-06 -0.264321D-02
27837	24(1) 9(1) -0.143896D-05 -0.524845D-06 -0.451873D-02
27838	24(1) 10(1) -0.134874D-05 0.967643D-06 -0.125205D-02
27839	24(1) 11(1) -0.993429D-06 0.492197D-06 -0.758930D-03
27840	24(1) 12(1) 0.857122D-06 0.224037D-05 0.560716D-02
27841	24(1) 13(1) 0.170173D-05 -0.944390D-06 -0.860971D-02
27842	24(1) 14(1) -0.620425D-07 0.195617D-05 0.399128D-02
27843	24(1) 15(1) -0.919275D-05 0.135900D-04 -0.366739D-01
27844	24(1) 16(1) -0.281868D-03 0.287302D-04 -0.198646D-06
27845	24(1) 17(1) 0.114335D-02 -0.440900D-03 -0.242108D-06
27846	24(1) 18(1) -0.379659D-04 -0.356646D-03 -0.543001D-06
27847	24(1) 19(1) -0.839876D-03 -0.422984D-03 -0.391920D-06
27848	24(1) 20(1) 0.303212D-03 0.120590D-02 -0.116885D-05
27849	24(1) 21(1) 0.786142D-02 -0.407013D-02 0.141014D-06
27850	24(1) 22(1) 0.317082D-01 -0.842002D-02 0.119035D-06
27851	24(1) 23(1) -0.115958D-01 0.127948D-01 0.817914D-06
27852
27853	## AFTER VARIATIONAL CORRECTION
27854
27855	Electric dipole : Fundamental Bands
27856	------------------------------------------------------------------------
27857	Mode(n) X Y Z
27858	1(1) -0.247970D-02 -0.764785D-04 0.192077D-06
27859	2(1) -0.670046D-02 0.204605D-01 -0.111446D-06
27860	3(1) -0.243284D-01 0.147253D-01 0.443767D-06
27861	4(1) -0.113962D-02 -0.352695D-02 0.165501D-05
27862	5(1) 0.796908D-01 0.670949D-02 0.488833D-06
27863	6(1) 0.691747D-02 0.160866D-01 -0.194012D-06
27864	7(1) 0.488159D-02 0.673999D-02 -0.209969D-06
27865	8(1) 0.118298D-01 -0.116138D-02 -0.299661D-07
27866	9(1) -0.155592D-01 -0.791615D-02 0.150578D-05
27867	10(1) -0.106654D-01 -0.971759D-02 -0.205962D-06
27868	11(1) -0.133341D-02 0.276926D-01 0.238476D-06
27869	12(1) 0.949138D-01 -0.371839D-01 -0.628848D-06
27870	13(1) 0.378680D-01 -0.124377D-01 0.166717D-05
27871	14(1) -0.813672D-01 -0.274765D-01 0.409644D-05
27872	15(1) 0.499020D-01 0.762990D-02 -0.559266D-03
27873	16(1) -0.322780D-06 0.106277D-06 0.541991D-02
27874	17(1) -0.113560D-06 -0.473864D-08 -0.175581D-01
27875	18(1) 0.487573D-06 0.206583D-06 0.154071D-01
27876	19(1) 0.577117D-06 -0.115669D-06 -0.224127D-02
27877	20(1) 0.281980D-06 0.444723D-06 -0.477504D-02
27878	21(1) 0.189730D-05 0.152537D-05 0.467260D-01
27879	22(1) 0.528748D-06 0.469553D-06 -0.469598D-01
27880	23(1) -0.373084D-04 -0.281298D-04 -0.335962D+00
27881	24(1) 0.307934D-04 0.372145D-04 0.178494D+01
27882
27883	Electric dipole : Overtones
27884	------------------------------------------------------------------------
27885	Mode(n) X Y Z
27886	1(2) -0.956284D-03 -0.267759D-02 0.233977D-09
27887	2(2) -0.974260D-04 0.179100D-02 -0.917293D-09
27888	3(2) -0.205987D-02 0.245894D-04 0.157972D-09
27889	4(2) 0.911579D-03 -0.772086D-03 0.411595D-10
27890	5(2) 0.572086D-02 0.840853D-03 0.116300D-08
27891	6(2) 0.457913D-03 -0.117863D-02 -0.765504D-07
27892	7(2) 0.308765D-02 -0.122967D-01 0.474166D-07
27893	8(2) -0.211460D-01 0.306045D-02 0.295200D-06
27894	9(2) 0.626176D-01 0.686925D-02 0.368991D-06
27895	10(2) 0.253442D-03 -0.174105D-02 -0.253596D-10
27896	11(2) -0.226966D-02 0.259724D-02 0.964110D-10
27897	12(2) -0.151626D-01 -0.202282D-01 0.136955D-06
27898	13(2) -0.238721D-01 -0.758925D-02 0.595401D-07
27899	14(2) 0.261272D-01 0.820063D-03 -0.147091D-08
27900	15(2) -0.125121D-01 -0.357887D-02 0.145983D-05
27901	16(2) -0.422473D-03 -0.263634D-02 0.154022D-09
27902	17(2) 0.111101D-02 0.366479D-03 -0.119823D-08
27903	18(2) -0.101551D-01 -0.101133D-01 0.184031D-06
27904	19(2) 0.135916D-04 -0.260961D-02 -0.373670D-09
27905	20(2) -0.216448D-02 -0.219991D-02 -0.973692D-09
27906	21(2) -0.402366D-01 -0.601291D-03 -0.187240D-07
27907	22(2) -0.142974D-01 -0.169437D-02 -0.861252D-08
27908	23(2) -0.287507D-01 -0.621456D-02 -0.186395D-09
27909	24(2) 0.407787D-02 -0.391277D-01 0.641191D-05
27910
27911	Electric dipole : Combination Bands
27912	------------------------------------------------------------------------
27913	Mode(n) Mode(n) X Y Z
27914	2(1) 1(1) -0.102342D-04 -0.284272D-03 -0.157055D-09
27915	3(1) 1(1) 0.377663D-03 0.754368D-03 0.187692D-09
27916	3(1) 2(1) 0.230048D-02 -0.871157D-03 -0.394456D-09
27917	4(1) 1(1) -0.155899D-04 -0.760157D-05 -0.202619D-09
27918	4(1) 2(1) 0.102450D-03 -0.669910D-04 0.162751D-10
27919	4(1) 3(1) -0.177730D-04 0.517439D-04 -0.237633D-09
27920	5(1) 1(1) 0.930289D-03 0.526402D-03 -0.301440D-09
27921	5(1) 2(1) -0.109617D-02 -0.346102D-03 0.640116D-10
27922	5(1) 3(1) 0.153373D-03 -0.865328D-03 -0.274476D-09
27923	5(1) 4(1) -0.522507D-04 -0.108887D-02 -0.611121D-10
27924	6(1) 1(1) -0.108766D-02 -0.311772D-03 -0.390325D-08
27925	6(1) 2(1) -0.984698D-05 -0.398188D-03 -0.114940D-08
27926	6(1) 3(1) -0.242772D-03 0.284437D-03 -0.877132D-09
27927	6(1) 4(1) 0.324788D-04 -0.542776D-04 0.529895D-11
27928	6(1) 5(1) -0.334279D-03 0.404593D-03 -0.180474D-09
27929	7(1) 1(1) -0.116051D-03 -0.121885D-03 0.650263D-09
27930	7(1) 2(1) 0.147588D-02 -0.522356D-03 -0.112836D-07
27931	7(1) 3(1) -0.373759D-02 0.433126D-03 0.107803D-07
27932	7(1) 4(1) 0.132773D-03 -0.150559D-03 -0.698497D-10
27933	7(1) 5(1) 0.892674D-04 -0.312593D-03 0.138129D-09
27934	7(1) 6(1) 0.120177D-02 0.650646D-03 -0.348432D-09
27935	8(1) 1(1) -0.647575D-03 -0.946095D-03 -0.119059D-08
27936	8(1) 2(1) -0.192328D-02 -0.116097D-02 0.173187D-07
27937	8(1) 3(1) 0.153825D-02 -0.961713D-03 -0.992300D-08
27938	8(1) 4(1) -0.785831D-04 0.288906D-05 -0.110709D-11
27939	8(1) 5(1) 0.100941D-02 0.510337D-03 0.678903D-10
27940	8(1) 6(1) -0.164804D-02 -0.211935D-02 -0.315827D-09
27941	8(1) 7(1) 0.770616D-02 -0.645336D-03 -0.196610D-06
27942	9(1) 1(1) -0.285549D-03 -0.273507D-03 -0.863700D-09
27943	9(1) 2(1) -0.354605D-04 0.192648D-03 0.646384D-09
27944	9(1) 3(1) -0.893011D-04 0.119523D-03 0.120274D-08
27945	9(1) 4(1) 0.367015D-02 0.861844D-03 -0.192296D-07
27946	9(1) 5(1) -0.495438D-02 0.169694D-02 0.228747D-07
27947	9(1) 6(1) -0.135578D-03 -0.190959D-03 -0.137993D-08
27948	9(1) 7(1) -0.238146D-05 0.941667D-04 -0.456321D-09
27949	9(1) 8(1) 0.635405D-04 -0.130424D-03 -0.157191D-09
27950	10(1) 1(1) 0.149949D-02 0.223118D-02 -0.754397D-08
27951	10(1) 2(1) 0.518440D-04 -0.754191D-03 -0.478886D-08
27952	10(1) 3(1) -0.173450D-02 -0.160983D-03 -0.312443D-07
27953	10(1) 4(1) 0.339805D-04 -0.312669D-04 -0.625781D-09
27954	10(1) 5(1) 0.399103D-03 0.293612D-03 0.116290D-08
27955	10(1) 6(1) 0.519990D-03 -0.769729D-03 -0.659156D-08
27956	10(1) 7(1) -0.162293D-02 -0.389446D-03 0.660192D-08
27957	10(1) 8(1) 0.192122D-02 -0.181733D-02 0.404850D-08
27958	10(1) 9(1) -0.109176D-02 -0.166051D-03 0.350280D-09
27959	11(1) 1(1) 0.400249D-03 -0.823461D-03 0.352443D-08
27960	11(1) 2(1) 0.136141D-02 0.907642D-03 -0.257546D-08
27961	11(1) 3(1) -0.295078D-02 0.179056D-02 -0.674575D-08
27962	11(1) 4(1) 0.319455D-04 0.408124D-04 -0.406627D-09
27963	11(1) 5(1) -0.639978D-03 -0.520669D-03 0.374274D-09
27964	11(1) 6(1) -0.305909D-03 0.170456D-02 0.452749D-08
27965	11(1) 7(1) -0.378703D-03 0.165965D-03 0.215779D-08
27966	11(1) 8(1) -0.486531D-03 0.893891D-03 0.298550D-08
27967	11(1) 9(1) -0.350591D-03 0.255446D-03 -0.177178D-08
27968	11(1) 10(1) -0.222376D-03 0.907902D-03 0.321588D-08
27969	12(1) 1(1) -0.264960D-02 -0.154032D-02 0.336526D-07
27970	12(1) 2(1) -0.656887D-03 0.212402D-03 0.295507D-09
27971	12(1) 3(1) 0.153260D-02 -0.211945D-02 -0.190032D-07
27972	12(1) 4(1) 0.208241D-03 0.155424D-03 -0.278660D-08
27973	12(1) 5(1) -0.657756D-03 0.611347D-03 0.141091D-08
27974	12(1) 6(1) 0.269962D-02 0.954032D-03 0.365297D-07
27975	12(1) 7(1) 0.756315D-03 -0.964638D-03 0.636828D-08
27976	12(1) 8(1) -0.165533D-02 0.762018D-03 0.659717D-08
27977	12(1) 9(1) 0.311953D-02 0.780146D-03 0.101301D-08
27978	12(1) 10(1) 0.346960D-02 0.156077D-02 -0.261506D-08
27979	12(1) 11(1) 0.306973D-02 -0.618951D-02 0.721713D-09
27980	13(1) 1(1) 0.415528D-03 0.449677D-03 0.147091D-08
27981	13(1) 2(1) 0.249708D-03 -0.260372D-03 0.497996D-09
27982	13(1) 3(1) 0.272001D-03 0.390386D-03 0.103709D-07
27983	13(1) 4(1) -0.750720D-03 0.301303D-03 -0.986355D-07
27984	13(1) 5(1) 0.195500D-03 0.129654D-02 -0.866810D-07
27985	13(1) 6(1) -0.570021D-03 -0.488189D-04 0.114236D-08
27986	13(1) 7(1) 0.268765D-03 -0.276346D-03 -0.337846D-08
27987	13(1) 8(1) 0.136939D-03 0.190190D-05 -0.746656D-08
27988	13(1) 9(1) 0.263510D-01 0.377930D-02 -0.126538D-08
27989	13(1) 10(1) -0.592237D-03 -0.663679D-03 0.260342D-09
27990	13(1) 11(1) 0.365713D-03 0.185179D-03 -0.316443D-07
27991	13(1) 12(1) -0.190564D-02 0.338771D-03 0.735545D-08
27992	14(1) 1(1) -0.446479D-03 -0.167324D-03 0.149397D-07
27993	14(1) 2(1) 0.748041D-03 -0.503893D-03 0.252062D-08
27994	14(1) 3(1) 0.138972D-02 0.125839D-02 0.431733D-07
27995	14(1) 4(1) 0.267234D-04 0.618033D-03 0.159101D-07
27996	14(1) 5(1) 0.202387D-01 0.251468D-02 0.178392D-07
27997	14(1) 6(1) 0.768547D-03 -0.455905D-03 0.266171D-07
27998	14(1) 7(1) 0.155367D-02 0.185069D-03 -0.257516D-07
27999	14(1) 8(1) -0.210246D-02 -0.112213D-02 -0.233235D-07
28000	14(1) 9(1) 0.265327D-02 0.118498D-02 -0.210823D-08
28001	14(1) 10(1) -0.177653D-03 0.202168D-03 0.206388D-07
28002	14(1) 11(1) 0.108011D-02 -0.623523D-03 -0.198950D-06
28003	14(1) 12(1) -0.542984D-02 -0.390874D-02 0.358029D-07
28004	14(1) 13(1) -0.362798D-02 0.164734D-02 0.634010D-09
28005	15(1) 1(1) -0.690546D-04 -0.444756D-03 0.336965D-06
28006	15(1) 2(1) -0.188746D-02 0.218574D-02 -0.874321D-06
28007	15(1) 3(1) -0.237980D-02 -0.332996D-02 0.650453D-06
28008	15(1) 4(1) -0.575206D-03 -0.252859D-03 0.283021D-05
28009	15(1) 5(1) -0.194186D-01 -0.446708D-02 0.912585D-06
28010	15(1) 6(1) -0.178350D-02 0.844792D-03 -0.562429D-06
28011	15(1) 7(1) -0.270214D-02 0.176035D-02 -0.599688D-06
28012	15(1) 8(1) 0.362714D-02 0.251247D-02 0.277576D-07
28013	15(1) 9(1) 0.554062D-02 0.187007D-03 0.303499D-05
28014	15(1) 10(1) -0.948443D-04 -0.144643D-02 -0.156520D-06
28015	15(1) 11(1) -0.352047D-02 0.472196D-03 0.626384D-06
28016	15(1) 12(1) 0.153571D-01 0.465521D-02 -0.133551D-05
28017	15(1) 13(1) -0.172773D-01 -0.219674D-02 0.169328D-05
28018	15(1) 14(1) 0.323413D-02 0.405730D-02 -0.848025D-06
28019	16(1) 1(1) -0.349152D-09 -0.639773D-09 -0.425744D-02
28020	16(1) 2(1) 0.526553D-10 -0.146724D-09 -0.106405D-03
28021	16(1) 3(1) -0.107116D-08 -0.432636D-09 0.619651D-03
28022	16(1) 4(1) 0.208396D-09 -0.105308D-09 -0.690277D-05
28023	16(1) 5(1) -0.944988D-10 -0.922361D-10 0.663476D-03
28024	16(1) 6(1) 0.100876D-09 0.196366D-09 -0.454375D-02
28025	16(1) 7(1) -0.338735D-09 -0.392662D-10 -0.244684D-03
28026	16(1) 8(1) 0.181202D-09 0.152340D-09 -0.132898D-02
28027	16(1) 9(1) 0.120250D-08 0.878717D-09 -0.227937D-03
28028	16(1) 10(1) 0.246394D-08 0.151796D-08 0.234328D-02
28029	16(1) 11(1) -0.115452D-08 -0.991094D-09 -0.350451D-03
28030	16(1) 12(1) -0.107391D-07 -0.589881D-08 -0.290067D-02
28031	16(1) 13(1) -0.741918D-09 0.197799D-09 0.477875D-03
28032	16(1) 14(1) -0.450318D-08 -0.192867D-08 -0.523813D-03
28033	16(1) 15(1) -0.560595D-06 0.241471D-06 -0.382729D-03
28034	17(1) 1(1) -0.876410D-09 -0.756259D-09 0.341654D-03
28035	17(1) 2(1) -0.154577D-09 -0.174925D-09 -0.225972D-02
28036	17(1) 3(1) -0.105696D-08 -0.898349D-09 0.279000D-03
28037	17(1) 4(1) -0.245181D-09 -0.313350D-09 -0.165153D-04
28038	17(1) 5(1) -0.450723D-09 -0.298260D-09 0.567692D-03
28039	17(1) 6(1) 0.181694D-09 0.201196D-09 0.851591D-03
28040	17(1) 7(1) -0.522270D-08 -0.292375D-08 0.669273D-03
28041	17(1) 8(1) 0.164770D-08 0.905164D-09 0.222933D-02
28042	17(1) 9(1) 0.175192D-08 0.150401D-08 -0.149117D-03
28043	17(1) 10(1) -0.588777D-08 -0.334528D-08 0.751725D-03
28044	17(1) 11(1) -0.161599D-08 -0.715915D-09 -0.109196D-02
28045	17(1) 12(1) -0.197418D-08 -0.116188D-08 0.398431D-03
28046	17(1) 13(1) 0.243674D-08 0.193116D-08 0.159892D-03
28047	17(1) 14(1) 0.681286D-08 0.415906D-08 -0.113763D-03
28048	17(1) 15(1) -0.437374D-06 0.161742D-06 -0.726391D-03
28049	17(1) 16(1) 0.263386D-04 0.497936D-03 -0.540638D-09
28050	18(1) 1(1) 0.510140D-09 0.450846D-09 -0.456836D-03
28051	18(1) 2(1) -0.575904D-08 -0.345772D-08 -0.218867D-02
28052	18(1) 3(1) 0.368107D-08 0.254911D-08 -0.957654D-03
28053	18(1) 4(1) 0.611738D-10 0.585247D-10 0.205854D-04
28054	18(1) 5(1) -0.940187D-10 -0.411775D-10 0.292910D-03
28055	18(1) 6(1) -0.721728D-10 0.333080D-10 -0.589131D-03
28056	18(1) 7(1) 0.880718D-07 0.374526D-08 0.121793D-01
28057	18(1) 8(1) 0.292205D-10 -0.625049D-10 -0.332587D-02
28058	18(1) 9(1) -0.124529D-08 -0.879514D-09 -0.972156D-04
28059	18(1) 10(1) 0.732648D-09 0.355543D-09 -0.566303D-04
28060	18(1) 11(1) 0.122594D-08 0.408691D-09 -0.382602D-03
28061	18(1) 12(1) 0.648424D-10 -0.271613D-09 -0.607514D-03
28062	18(1) 13(1) -0.503141D-09 0.743619D-10 0.196785D-03
28063	18(1) 14(1) 0.375743D-08 0.197113D-08 -0.202286D-03
28064	18(1) 15(1) 0.882546D-06 0.810078D-07 -0.387464D-03
28065	18(1) 16(1) -0.743056D-04 -0.787940D-03 0.156126D-08
28066	18(1) 17(1) 0.157878D-02 0.106983D-02 -0.114025D-07
28067	19(1) 1(1) 0.220570D-08 0.120769D-08 0.119341D-02
28068	19(1) 2(1) -0.145100D-08 -0.666129D-09 -0.171741D-02
28069	19(1) 3(1) 0.269019D-08 0.137036D-08 -0.107205D-02
28070	19(1) 4(1) 0.563803D-10 0.157827D-09 -0.746435D-06
28071	19(1) 5(1) 0.165250D-09 -0.587752D-10 -0.578666D-04
28072	19(1) 6(1) -0.563004D-09 -0.344490D-09 -0.336832D-02
28073	19(1) 7(1) 0.377688D-09 0.202291D-09 0.437728D-03
28074	19(1) 8(1) 0.132635D-09 0.249905D-09 0.326793D-03
28075	19(1) 9(1) 0.965874D-09 0.968625D-09 -0.776180D-04
28076	19(1) 10(1) -0.401918D-09 -0.103569D-09 -0.759062D-03
28077	19(1) 11(1) -0.719674D-09 -0.989623D-09 -0.511297D-04
28078	19(1) 12(1) 0.199509D-08 0.790440D-09 0.206133D-02
28079	19(1) 13(1) -0.174038D-08 -0.969099D-09 -0.134239D-03
28080	19(1) 14(1) -0.111326D-07 -0.662818D-08 0.131645D-02
28081	19(1) 15(1) 0.122520D-05 -0.231192D-06 -0.958352D-03
28082	19(1) 16(1) 0.804206D-04 0.285142D-02 -0.120301D-07
28083	19(1) 17(1) 0.510291D-03 0.149458D-02 0.564380D-08
28084	19(1) 18(1) 0.620119D-02 -0.446779D-02 -0.229051D-08
28085	20(1) 1(1) 0.393112D-08 0.243993D-08 -0.693994D-03
28086	20(1) 2(1) -0.838883D-09 -0.313723D-09 0.496611D-03
28087	20(1) 3(1) -0.408878D-08 -0.385900D-08 0.935728D-03
28088	20(1) 4(1) 0.124509D-09 0.137539D-09 0.492831D-05
28089	20(1) 5(1) 0.497631D-09 0.144583D-09 -0.526410D-03
28090	20(1) 6(1) -0.166718D-08 -0.169051D-08 -0.286885D-02
28091	20(1) 7(1) -0.265340D-08 -0.163461D-08 0.609746D-03
28092	20(1) 8(1) 0.976136D-10 -0.288452D-09 0.659894D-03
28093	20(1) 9(1) 0.287909D-08 0.181888D-08 -0.183322D-03
28094	20(1) 10(1) 0.498892D-09 -0.316027D-09 -0.280643D-03
28095	20(1) 11(1) -0.834771D-09 -0.162706D-09 0.126797D-02
28096	20(1) 12(1) 0.132861D-08 0.190028D-08 0.258250D-02
28097	20(1) 13(1) 0.238014D-08 0.132441D-08 -0.226027D-03
28098	20(1) 14(1) 0.247134D-08 0.184251D-08 0.676573D-03
28099	20(1) 15(1) 0.239628D-06 0.576404D-06 -0.335009D-03
28100	20(1) 16(1) -0.375049D-03 -0.224153D-03 -0.188647D-07
28101	20(1) 17(1) -0.346788D-04 0.221253D-03 -0.158788D-07
28102	20(1) 18(1) 0.723278D-03 0.152891D-02 0.121769D-07
28103	20(1) 19(1) -0.173512D-02 -0.553591D-03 -0.294235D-09
28104	21(1) 1(1) 0.587102D-08 0.337144D-08 -0.877379D-03
28105	21(1) 2(1) -0.309827D-10 -0.100628D-09 -0.522442D-02
28106	21(1) 3(1) -0.398620D-09 -0.282031D-09 -0.847071D-04
28107	21(1) 4(1) -0.141874D-08 -0.665585D-09 -0.113342D-03
28108	21(1) 5(1) -0.724112D-08 -0.426197D-08 -0.117054D-02
28109	21(1) 6(1) -0.448907D-08 -0.256843D-08 0.235615D-02
28110	21(1) 7(1) 0.121449D-08 0.791363D-09 -0.239566D-03
28111	21(1) 8(1) -0.557584D-09 -0.294821D-09 -0.494988D-03
28112	21(1) 9(1) 0.997552D-07 0.573510D-07 -0.116225D-02
28113	21(1) 10(1) 0.270219D-08 0.156719D-08 -0.748330D-03
28114	21(1) 11(1) -0.786946D-09 -0.201986D-09 0.142437D-02
28115	21(1) 12(1) 0.108899D-07 0.641895D-08 0.338509D-02
28116	21(1) 13(1) 0.118425D-06 0.678793D-07 0.876021D-04
28117	21(1) 14(1) -0.125396D-07 -0.774632D-08 -0.102175D-01
28118	21(1) 15(1) 0.345650D-05 0.362006D-05 0.641169D-02
28119	21(1) 16(1) -0.888361D-03 -0.591835D-03 -0.132127D-07
28120	21(1) 17(1) 0.349090D-03 -0.721571D-03 0.220085D-08
28121	21(1) 18(1) 0.427644D-03 -0.183622D-03 -0.291886D-08
28122	21(1) 19(1) -0.203898D-02 -0.389715D-03 -0.246291D-07
28123	21(1) 20(1) 0.139854D-02 0.620938D-02 -0.262262D-07
28124	22(1) 1(1) -0.133738D-07 -0.754633D-08 0.451349D-03
28125	22(1) 2(1) 0.760272D-08 0.411671D-08 0.877144D-03
28126	22(1) 3(1) 0.168040D-07 0.102460D-07 -0.139954D-02
28127	22(1) 4(1) -0.191402D-08 -0.154624D-08 -0.301866D-04
28128	22(1) 5(1) -0.669717D-08 -0.383483D-08 0.525641D-03
28129	22(1) 6(1) 0.104462D-07 0.570594D-08 -0.476640D-02
28130	22(1) 7(1) -0.974535D-10 -0.207604D-09 0.129042D-02
28131	22(1) 8(1) 0.929957D-08 0.580767D-08 0.115910D-02
28132	22(1) 9(1) 0.713975D-07 0.405835D-07 0.546097D-03
28133	22(1) 10(1) -0.411400D-08 -0.208314D-08 0.414343D-02
28134	22(1) 11(1) -0.552056D-06 0.111485D-06 -0.848706D-03
28135	22(1) 12(1) -0.568634D-09 -0.133016D-09 -0.684281D-02
28136	22(1) 13(1) 0.960129D-07 0.562289D-07 0.646658D-04
28137	22(1) 14(1) 0.710524D-09 0.667172D-10 0.632006D-03
28138	22(1) 15(1) 0.254001D-06 0.632013D-06 0.931266D-03
28139	22(1) 16(1) 0.677729D-03 0.440725D-03 0.342714D-07
28140	22(1) 17(1) 0.536555D-03 0.218939D-02 0.156482D-07
28141	22(1) 18(1) -0.977461D-03 0.477423D-03 0.242587D-07
28142	22(1) 19(1) 0.162632D-02 0.553491D-03 0.521113D-07
28143	22(1) 20(1) 0.250948D-03 -0.220476D-02 0.119981D-06
28144	22(1) 21(1) -0.292921D-02 -0.521890D-02 0.212550D-09
28145	23(1) 1(1) 0.207987D-07 0.129123D-07 0.694128D-03
28146	23(1) 2(1) 0.338259D-07 0.185288D-07 0.635400D-02
28147	23(1) 3(1) 0.651294D-07 0.376232D-07 -0.539662D-02
28148	23(1) 4(1) -0.155560D-06 -0.894779D-07 0.515751D-03
28149	23(1) 5(1) 0.249639D-09 0.168947D-08 -0.825801D-03
28150	23(1) 6(1) -0.274184D-07 -0.149486D-07 0.463786D-02
28151	23(1) 7(1) 0.489322D-08 0.257386D-08 0.443110D-02
28152	23(1) 8(1) 0.374876D-07 0.211864D-07 0.542395D-03
28153	23(1) 9(1) -0.111275D-06 -0.631730D-07 0.100327D-02
28154	23(1) 10(1) -0.351505D-07 -0.220056D-07 -0.370071D-02
28155	23(1) 11(1) -0.104895D-07 -0.762009D-08 0.537693D-03
28156	23(1) 12(1) -0.547325D-08 -0.570577D-08 0.136518D-01
28157	23(1) 13(1) -0.172524D-06 -0.944171D-07 0.630610D-02
28158	23(1) 14(1) 0.161110D-08 -0.224669D-08 0.552031D-02
28159	23(1) 15(1) 0.561535D-05 -0.939679D-05 0.753656D-03
28160	23(1) 16(1) -0.833185D-03 -0.399048D-03 -0.535935D-07
28161	23(1) 17(1) 0.434193D-02 0.698143D-03 0.755174D-07
28162	23(1) 18(1) -0.225584D-02 -0.181067D-02 0.178635D-06
28163	23(1) 19(1) -0.143961D-02 -0.815869D-03 -0.293736D-06
28164	23(1) 20(1) -0.198238D-02 0.424830D-03 0.758723D-07
28165	23(1) 21(1) 0.588588D-02 -0.657687D-03 0.409270D-09
28166	23(1) 22(1) 0.267989D-01 0.851163D-02 -0.152219D-09
28167	24(1) 1(1) 0.630141D-06 -0.467221D-06 -0.286622D-03
28168	24(1) 2(1) -0.495746D-06 0.543245D-06 -0.688059D-03
28169	24(1) 3(1) -0.110781D-05 -0.554582D-06 -0.188689D-02
28170	24(1) 4(1) 0.278960D-06 0.506366D-06 -0.234036D-02
28171	24(1) 5(1) 0.973993D-06 -0.671691D-06 -0.292112D-02
28172	24(1) 6(1) 0.709969D-06 -0.130983D-06 0.663491D-03
28173	24(1) 7(1) 0.557985D-07 0.342789D-06 0.944600D-03
28174	24(1) 8(1) -0.180026D-07 0.289389D-06 -0.264321D-02
28175	24(1) 9(1) -0.143896D-05 -0.524845D-06 -0.451873D-02
28176	24(1) 10(1) -0.134874D-05 0.967643D-06 -0.125205D-02
28177	24(1) 11(1) -0.993429D-06 0.492197D-06 -0.758930D-03
28178	24(1) 12(1) 0.857122D-06 0.224037D-05 0.560716D-02
28179	24(1) 13(1) 0.161598D-05 -0.101656D-05 -0.959080D-02
28180	24(1) 14(1) -0.620425D-07 0.195617D-05 0.399128D-02
28181	24(1) 15(1) -0.919275D-05 0.135900D-04 -0.366739D-01
28182	24(1) 16(1) -0.281868D-03 0.287302D-04 -0.198646D-06
28183	24(1) 17(1) 0.114335D-02 -0.440900D-03 -0.242108D-06
28184	24(1) 18(1) -0.379659D-04 -0.356646D-03 -0.543001D-06
28185	24(1) 19(1) -0.839876D-03 -0.422984D-03 -0.391920D-06
28186	24(1) 20(1) 0.303212D-03 0.120590D-02 -0.116885D-05
28187	24(1) 21(1) 0.786142D-02 -0.407013D-02 0.141014D-06
28188	24(1) 22(1) 0.317082D-01 -0.842002D-02 0.119035D-06
28189	24(1) 23(1) -0.115958D-01 0.127948D-01 0.817914D-06
28190
28191	==================================================
28192	Anharmonic Infrared Spectroscopy
28193	==================================================
28194
28195	Units: Transition energies (E) in cm^-1
28196	Integrated intensity (I) in km.mol^-1
28197
28198	Fundamental Bands
28199	-----------------
28200	Mode(n) E(harm) E(anharm) I(harm) I(anharm)
28201	1(1) 3503.546 3354.449 0.40593394 0.33434165
28202	2(1) 3064.050 2976.730 23.46320688 22.34459331
28203	3(1) 2989.209 2793.862 69.69131670 36.58905539
28204	4(1) 2692.670 2590.731 0.77176458 0.57637616
28205	5(1) 2444.133 2339.171 561.34103808 242.27170935
28206	6(1) 1660.270 1647.435 22.11019322 8.18050658
28207	7(1) 1501.229 1460.190 3.71073265 1.63769306
28208	8(1) 1463.904 1431.356 3.22112269 3.27512897
28209	9(1) 1240.732 1193.844 11.36809537 5.89186137
28210	10(1) 1173.055 1131.969 4.34353099 3.81625609
28211	11(1) 1048.684 1021.730 11.29437510 12.71826420
28212	12(1) 850.038 802.268 133.35085021 135.00347722
28213	13(1) 295.404 207.362 13.43095172 5.33484408
28214	14(1) 141.659 124.971 15.85679251 14.92660201
28215	15(1) 45.847 55.976 1.76888984 2.31039421
28216	16(1) 3580.729 3407.791 5.33961268 1.62111341
28217	17(1) 3096.571 2970.353 18.79644770 14.82922362
28218	18(1) 1518.341 1476.961 7.45217769 5.67761942
28219	19(1) 1341.705 1308.928 0.01575246 0.10647877
28220	20(1) 982.681 963.234 0.30611741 0.35566703
28221	21(1) 515.582 429.477 16.19423856 15.18497007
28222	22(1) 304.014 278.464 12.07989318 9.94439728
28223	23(1) 66.094 -56.595 0.50573471 103.44714445
28224	24(1) 45.829 -1175.546 12.66886671 60652.12735196
28225
28226	Overtones
28227	---------
28228	Mode(n) E(harm) E(anharm) I(anharm)
28229	1(2) 7007.092 6585.550 0.86213296
28230	2(2) 6128.099 5759.169 0.30004757
28231	3(2) 5978.418 5590.406 0.38418696
28232	4(2) 5385.340 5089.887 0.11762985
28233	5(2) 4888.267 4528.575 2.45201642
28234	6(2) 3320.540 3185.893 0.08248890
28235	7(2) 3002.458 2900.264 7.54966541
28236	8(2) 2927.808 2870.913 21.22440292
28237	9(2) 2481.464 2400.837 154.27940753
28238	10(2) 2346.110 2257.628 0.11317141
28239	11(2) 2097.368 2029.428 0.39099309
28240	12(2) 1700.075 1532.832 15.86390923
28241	13(2) 590.808 375.942 3.82007942
28242	14(2) 283.318 241.101 2.66790033
28243	15(2) 91.695 121.058 0.33202009
28244	16(2) 7161.459 6727.906 0.77669686
28245	17(2) 6193.142 5881.399 0.13035497
28246	18(2) 3036.682 2946.976 9.80269895
28247	19(2) 2683.409 2594.819 0.28617278
28248	20(2) 1965.362 1926.677 0.29717469
28249	21(2) 1031.163 769.400 20.17660626
28250	22(2) 608.028 535.603 1.79791676
28251	23(2) 132.189 -159.990 2.24169585
28252	24(2) 91.657 -3453.256 86.54602111
28253
28254	Combination Bands
28255	-----------------
28256	Mode(n) Mode(n) E(harm) E(anharm) I(anharm)
28257	2(1) 1(1) 6567.596 6257.260 0.00819919
28258	3(1) 1(1) 6492.755 6176.132 0.07118206
28259	3(1) 2(1) 6053.259 5724.290 0.56093863
28260	4(1) 1(1) 6196.216 5922.025 0.00002885
28261	4(1) 2(1) 5756.720 5516.822 0.00133865
28262	4(1) 3(1) 5681.879 5434.199 0.00026342
28263	5(1) 1(1) 5947.679 5692.988 0.10533379
28264	5(1) 2(1) 5508.183 5291.703 0.11323440
28265	5(1) 3(1) 5433.343 5210.510 0.06516764
28266	5(1) 4(1) 5136.804 4949.792 0.09525579
28267	6(1) 1(1) 5163.816 4902.446 0.10163638
28268	6(1) 2(1) 4724.320 4532.167 0.01164407
28269	6(1) 3(1) 4649.479 4451.276 0.01008046
28270	6(1) 4(1) 4352.940 4198.055 0.00027200
28271	6(1) 5(1) 4104.404 3967.718 0.01769785
28272	7(1) 1(1) 5004.775 4790.813 0.00219745
28273	7(1) 2(1) 4565.278 4368.866 0.17341370
28274	7(1) 3(1) 4490.438 4287.106 0.98287213
28275	7(1) 4(1) 4193.899 4050.919 0.00264349
28276	7(1) 5(1) 3945.362 3821.865 0.00654091
28277	7(1) 6(1) 3161.499 3067.086 0.09276039
28278	8(1) 1(1) 4967.450 4761.309 0.10135074
28279	8(1) 2(1) 4527.954 4360.335 0.35636890
28280	8(1) 3(1) 4453.113 4263.388 0.22722440
28281	8(1) 4(1) 4156.574 4022.061 0.00040276
28282	8(1) 5(1) 3908.038 3793.021 0.07858375
28283	8(1) 6(1) 3124.174 3038.397 0.35464817
28284	8(1) 7(1) 2965.133 2889.280 2.79806246
28285	9(1) 1(1) 4744.278 4525.001 0.01145663
28286	9(1) 2(1) 4304.782 4119.603 0.00255983
28287	9(1) 3(1) 4229.941 4036.705 0.00145518
28288	9(1) 4(1) 3933.402 3769.278 0.86754991
28289	9(1) 5(1) 3684.866 3545.203 1.57453551
28290	9(1) 6(1) 2901.002 2801.148 0.00248798
28291	9(1) 7(1) 2741.961 2653.651 0.00038131
28292	9(1) 8(1) 2704.636 2624.844 0.00089468
28293	10(1) 1(1) 4676.601 4464.412 0.52246427
28294	10(1) 2(1) 4237.105 4058.484 0.03756045
28295	10(1) 3(1) 4162.264 3973.249 0.19524441
28296	10(1) 4(1) 3865.725 3722.673 0.00012855
28297	10(1) 5(1) 3617.189 3494.554 0.01389266
28298	10(1) 6(1) 2833.325 2735.884 0.03822974
28299	10(1) 7(1) 2674.284 2582.569 0.11649924
28300	10(1) 8(1) 2636.959 2557.847 0.28969667
28301	10(1) 9(1) 2413.787 2325.702 0.04593035
28302	11(1) 1(1) 4552.230 4349.733 0.05904892
28303	11(1) 2(1) 4112.734 3951.691 0.17132744
28304	11(1) 3(1) 4037.893 3866.695 0.74597619
28305	11(1) 4(1) 3741.354 3612.455 0.00015714
28306	11(1) 5(1) 3492.818 3382.444 0.03728409
28307	11(1) 6(1) 2708.954 2624.928 0.12748728
28308	11(1) 7(1) 2549.913 2479.849 0.00686559
28309	11(1) 8(1) 2512.588 2446.430 0.04103424
28310	11(1) 9(1) 2289.416 2215.458 0.00675092
28311	11(1) 10(1) 2221.739 2148.139 0.03039488
28312	12(1) 1(1) 4353.584 4142.902 0.63017939
28313	12(1) 2(1) 3914.087 3725.709 0.02875634
28314	12(1) 3(1) 3839.247 3642.720 0.40354980
28315	12(1) 4(1) 3542.708 3393.161 0.00371022
28316	12(1) 5(1) 3294.171 3173.679 0.04144422
28317	12(1) 6(1) 2510.308 2397.462 0.31828936
28318	12(1) 7(1) 2351.267 2260.513 0.05500340
28319	12(1) 8(1) 2313.942 2233.602 0.12011639
28320	12(1) 9(1) 2090.770 1995.322 0.33411424
28321	12(1) 10(1) 2023.093 1909.867 0.44766393
28322	12(1) 11(1) 1898.722 1824.528 1.41035499
28323	13(1) 1(1) 3798.950 3537.709 0.02147645
28324	13(1) 2(1) 3359.454 3132.150 0.00660140
28325	13(1) 3(1) 3284.613 3048.035 0.01117445
28326	13(1) 4(1) 2988.074 2796.135 0.02963020
28327	13(1) 5(1) 2739.538 2635.185 0.07336738
28328	13(1) 6(1) 1955.674 1815.029 0.00962045
28329	13(1) 7(1) 1796.633 1667.609 0.00401305
28330	13(1) 8(1) 1759.308 1638.656 0.00049772
28331	13(1) 9(1) 1536.136 1372.399 15.74978654
28332	13(1) 10(1) 1468.459 1339.907 0.01716825
28333	13(1) 11(1) 1344.088 1228.900 0.00334409
28334	13(1) 12(1) 1145.442 1009.375 0.06123580
28335	14(1) 1(1) 3645.205 3455.926 0.01272325
28336	14(1) 2(1) 3205.709 3050.586 0.04018681
28337	14(1) 3(1) 3130.868 2967.470 0.16890901
28338	14(1) 4(1) 2834.329 2715.747 0.01682989
28339	14(1) 5(1) 2585.793 2502.896 16.85841419
28340	14(1) 6(1) 1801.929 1732.540 0.02240383
28341	14(1) 7(1) 1642.888 1585.099 0.06284232
28342	14(1) 8(1) 1605.563 1556.504 0.14315854
28343	14(1) 9(1) 1382.391 1316.764 0.18005868
28344	14(1) 10(1) 1314.714 1256.717 0.00147410
28345	14(1) 11(1) 1190.343 1147.020 0.02889170
28346	14(1) 12(1) 991.697 929.726 0.67393122
28347	14(1) 13(1) 437.063 322.536 0.08292310
28348	15(1) 1(1) 3549.393 3386.822 0.01111063
28349	15(1) 2(1) 3109.897 2982.710 0.40283957
28350	15(1) 3(1) 3035.056 2899.835 0.78668219
28351	15(1) 4(1) 2738.517 2646.877 0.01692298
28352	15(1) 5(1) 2489.981 2428.666 15.61545133
28353	15(1) 6(1) 1706.118 1663.283 0.10490062
28354	15(1) 7(1) 1547.076 1516.067 0.25534344
28355	15(1) 8(1) 1509.751 1488.240 0.46920828
28356	15(1) 9(1) 1286.579 1248.497 0.62137793
28357	15(1) 10(1) 1218.902 1188.442 0.04043845
28358	15(1) 11(1) 1094.532 1077.962 0.22024454
28359	15(1) 12(1) 895.885 868.129 3.62023095
28360	15(1) 13(1) 341.251 265.530 1.30433074
28361	15(1) 14(1) 187.506 181.143 0.07897208
28362	16(1) 1(1) 7084.275 6589.407 1.93420002
28363	16(1) 2(1) 6644.779 6334.272 0.00116139
28364	16(1) 3(1) 6569.938 6252.809 0.03887999
28365	16(1) 4(1) 6273.400 5998.530 0.00000463
28366	16(1) 5(1) 6024.863 5770.421 0.04113530
28367	16(1) 6(1) 5241.000 4994.435 1.66983294
28368	16(1) 7(1) 5081.958 4867.607 0.00471936
28369	16(1) 8(1) 5044.634 4837.976 0.13837449
28370	16(1) 9(1) 4821.462 4601.468 0.00387154
28371	16(1) 10(1) 4753.784 4541.625 0.40384786
28372	16(1) 11(1) 4629.414 4426.902 0.00880464
28373	16(1) 12(1) 4430.767 4218.737 0.57482683
28374	16(1) 13(1) 3876.134 3613.732 0.01336413
28375	16(1) 14(1) 3722.389 3532.239 0.01569494
28376	16(1) 15(1) 3626.577 3463.197 0.00821518
28377	17(1) 1(1) 6600.117 6280.659 0.01187230
28378	17(1) 2(1) 6160.621 5770.581 0.47718476
28379	17(1) 3(1) 6085.780 5783.002 0.00728987
28380	17(1) 4(1) 5789.241 5540.659 0.00002447
28381	17(1) 5(1) 5540.704 5314.987 0.02773860
28382	17(1) 6(1) 4756.841 4556.415 0.05351089
28383	17(1) 7(1) 4597.800 4390.402 0.03184698
28384	17(1) 8(1) 4560.475 4373.407 0.35198712
28385	17(1) 9(1) 4337.303 4143.534 0.00149205
28386	17(1) 10(1) 4269.626 4078.333 0.03732134
28387	17(1) 11(1) 4145.255 3975.734 0.07676880
28388	17(1) 12(1) 3946.609 3750.507 0.00964170
28389	17(1) 13(1) 3391.975 3156.475 0.00130681
28390	17(1) 14(1) 3238.230 3074.595 0.00064438
28391	17(1) 15(1) 3142.418 3006.504 0.02568972
28392	17(1) 16(1) 6677.300 6357.060 0.02559614
28393	18(1) 1(1) 5021.887 4807.523 0.01624797
28394	18(1) 2(1) 4582.391 4391.287 0.34065216
28395	18(1) 3(1) 4507.550 4299.111 0.06384880
28396	18(1) 4(1) 4211.011 4067.680 0.00002791
28397	18(1) 5(1) 3962.474 3838.186 0.00533274
28398	18(1) 6(1) 3178.611 3083.660 0.01733193
28399	18(1) 7(1) 3019.570 2916.114 7.00493247
28400	18(1) 8(1) 2982.245 2904.056 0.52020352
28401	18(1) 9(1) 2759.073 2670.925 0.00040878
28402	18(1) 10(1) 2691.396 2603.871 0.00013523
28403	18(1) 11(1) 2567.025 2495.909 0.00591671
28404	18(1) 12(1) 2368.379 2278.758 0.01361973
28405	18(1) 13(1) 1813.745 1685.193 0.00105680
28406	18(1) 14(1) 1660.000 1602.184 0.00106170
28407	18(1) 15(1) 1564.188 1533.368 0.00372794
28408	18(1) 16(1) 5099.070 4884.056 0.04954144
28409	18(1) 17(1) 4614.912 4414.128 0.25998869
28410	19(1) 1(1) 4845.250 4628.154 0.10674373
28411	19(1) 2(1) 4405.754 4224.077 0.20176067
28412	19(1) 3(1) 4330.914 4148.287 0.07720649
28413	19(1) 4(1) 4034.375 3891.157 0.00000004
28414	19(1) 5(1) 3785.838 3661.067 0.00019853
28415	19(1) 6(1) 3001.975 2897.718 0.53240265
28416	19(1) 7(1) 2842.933 2757.286 0.00855555
28417	19(1) 8(1) 2805.609 2725.070 0.00471282
28418	19(1) 9(1) 2582.437 2494.398 0.00024336
28419	19(1) 10(1) 2514.760 2426.106 0.02263713
28420	19(1) 11(1) 2390.389 2315.969 0.00009805
28421	19(1) 12(1) 2191.742 2092.311 0.14397177
28422	19(1) 13(1) 1637.109 1508.570 0.00044023
28423	19(1) 14(1) 1483.364 1425.454 0.04000513
28424	19(1) 15(1) 1387.552 1356.457 0.02017503
28425	19(1) 16(1) 4922.434 4706.748 0.62021819
28426	19(1) 17(1) 4438.276 4250.484 0.17168018
28427	19(1) 18(1) 2860.045 2768.919 2.61938060
28428	20(1) 1(1) 4486.227 4291.424 0.03347108
28429	20(1) 2(1) 4046.731 3885.809 0.01551929
28430	20(1) 3(1) 3971.890 3806.041 0.05396722
28431	20(1) 4(1) 3675.351 3553.963 0.00000140
28432	20(1) 5(1) 3426.814 3325.380 0.01492269
28433	20(1) 6(1) 2642.951 2565.031 0.34187321
28434	20(1) 7(1) 2483.910 2422.574 0.01458586
28435	20(1) 8(1) 2446.585 2390.546 0.01685789
28436	20(1) 9(1) 2223.413 2157.197 0.00117402
28437	20(1) 10(1) 2155.736 2089.302 0.00266480
28438	20(1) 11(1) 2031.365 1979.849 0.05154708
28439	20(1) 12(1) 1832.719 1762.931 0.19040277
28440	20(1) 13(1) 1278.085 1171.175 0.00096894
28441	20(1) 14(1) 1124.340 1088.618 0.00806979
28442	20(1) 15(1) 1028.528 1019.918 0.00185369
28443	20(1) 16(1) 4563.410 4368.892 0.01350667
28444	20(1) 17(1) 4079.252 3910.414 0.00317614
28445	20(1) 18(1) 2501.022 2435.656 0.11283536
28446	20(1) 19(1) 2324.385 2256.923 0.12123630
28447	21(1) 1(1) 4019.128 3756.802 0.04683280
28448	21(1) 2(1) 3579.631 3350.294 1.48086568
28449	21(1) 3(1) 3504.791 3267.283 0.00037965
28450	21(1) 4(1) 3208.252 3018.543 0.00062797
28451	21(1) 5(1) 2959.715 2888.646 0.06409443
28452	21(1) 6(1) 2175.852 2035.874 0.18302670
28453	21(1) 7(1) 2016.811 1888.297 0.00175500
28454	21(1) 8(1) 1979.486 1858.631 0.00737463
28455	21(1) 9(1) 1756.314 1619.678 0.03543140
28456	21(1) 10(1) 1688.637 1558.462 0.01413318
28457	21(1) 11(1) 1564.266 1449.935 0.04763781
28458	21(1) 12(1) 1365.619 1227.815 0.22784008
28459	21(1) 13(1) 810.986 588.669 0.00007316
28460	21(1) 14(1) 657.241 535.218 0.90485416
28461	21(1) 15(1) 561.429 479.241 0.31904887
28462	21(1) 16(1) 4096.311 3832.671 0.07072208
28463	21(1) 17(1) 3612.153 3374.552 0.03511283
28464	21(1) 18(1) 2033.923 1903.724 0.00667748
28465	21(1) 19(1) 1857.286 1725.665 0.12042612
28466	21(1) 20(1) 1498.263 1389.226 0.91141633
28467	22(1) 1(1) 3807.560 3612.572 0.01191789
28468	22(1) 2(1) 3368.064 3203.599 0.03991503
28469	22(1) 3(1) 3293.223 3126.780 0.09918080
28470	22(1) 4(1) 2996.684 2868.846 0.00004233
28471	22(1) 5(1) 2748.148 2652.176 0.01186693
28472	22(1) 6(1) 1964.284 1885.511 0.69369420
28473	22(1) 7(1) 1805.243 1739.259 0.04690086
28474	22(1) 8(1) 1767.918 1711.144 0.03722943
28475	22(1) 9(1) 1544.746 1472.084 0.00710934
28476	22(1) 10(1) 1477.069 1406.151 0.39093843
28477	22(1) 11(1) 1352.698 1291.212 0.01506155
28478	22(1) 12(1) 1154.052 1080.466 0.81928882
28479	22(1) 13(1) 599.418 469.447 0.00003179
28480	22(1) 14(1) 445.673 404.419 0.00261596
28481	22(1) 15(1) 349.862 342.526 0.00481058
28482	22(1) 16(1) 3884.744 3689.264 0.03904620
28483	22(1) 17(1) 3400.585 3225.201 0.26539442
28484	22(1) 18(1) 1822.355 1752.630 0.03358653
28485	22(1) 19(1) 1645.719 1569.158 0.07499541
28486	22(1) 20(1) 1286.695 1250.837 0.09974028
28487	22(1) 21(1) 819.596 695.141 0.40320108
28488	23(1) 1(1) 3569.640 3273.350 0.02554048
28489	23(1) 2(1) 3130.144 2869.006 1.87578373
28490	23(1) 3(1) 3055.304 2787.123 1.31448630
28491	23(1) 4(1) 2758.765 2534.185 0.01091632
28492	23(1) 5(1) 2510.228 2319.287 0.02561313
28493	23(1) 6(1) 1726.365 1550.508 0.54009010
28494	23(1) 7(1) 1567.323 1404.864 0.44669867
28495	23(1) 8(1) 1529.999 1375.193 0.00655166
28496	23(1) 9(1) 1306.827 1136.658 0.01852765
28497	23(1) 10(1) 1239.150 1075.762 0.23858558
28498	23(1) 11(1) 1114.779 966.798 0.00452649
28499	23(1) 12(1) 916.132 733.650 2.21425615
28500	23(1) 13(1) 361.499 150.905 0.09718085
28501	23(1) 14(1) 207.754 65.037 0.03209523
28502	23(1) 15(1) 111.942 -9.047 0.00008324
28503	23(1) 16(1) 3646.824 3350.374 0.04630427
28504	23(1) 17(1) 3162.665 2892.469 0.90589428
28505	23(1) 18(1) 1584.435 1420.858 0.19252775
28506	23(1) 19(1) 1407.799 1245.228 0.05521515
28507	23(1) 20(1) 1048.775 905.034 0.06024177
28508	23(1) 21(1) 581.676 368.741 0.20945490
28509	23(1) 22(1) 370.109 201.930 2.58541318
28510	24(1) 1(1) 3549.374 2154.047 0.00286573
28511	24(1) 2(1) 3109.878 1752.994 0.01343968
28512	24(1) 3(1) 3035.038 1667.254 0.09612813
28513	24(1) 4(1) 2738.499 1413.034 0.12533606
28514	24(1) 5(1) 2489.962 1179.847 0.16303532
28515	24(1) 6(1) 1706.099 431.588 0.00307679
28516	24(1) 7(1) 1547.057 283.796 0.00410071
28517	24(1) 8(1) 1509.733 256.061 0.02897100
28518	24(1) 9(1) 1286.561 5.236 0.00173122
28519	24(1) 10(1) 1218.884 -42.859 0.00108803
28520	24(1) 11(1) 1094.513 -153.960 0.00143605
28521	24(1) 12(1) 895.866 -372.875 0.18984779
28522	24(1) 13(1) 341.233 -1038.456 1.54687199
28523	24(1) 14(1) 187.488 -1053.352 0.27174039
28524	24(1) 15(1) 91.676 -1139.410 24.81704704
28525	24(1) 16(1) 3626.558 2229.879 0.00289879
28526	24(1) 17(1) 3142.400 1776.474 0.04320002
28527	24(1) 18(1) 1564.169 301.160 0.00062737
28528	24(1) 19(1) 1387.533 125.324 0.00179471
28529	24(1) 20(1) 1028.509 -213.502 0.00534567
28530	24(1) 21(1) 561.410 -763.721 0.96923803
28531	24(1) 22(1) 349.843 -887.113 15.46219896
28532	24(1) 23(1) 111.923 -1353.380 6.53494600
28533
28534	Units: Transition energies (E) in cm^-1
28535	Dipole strengths (DS) in 10^-40 esu^2.cm^2
28536
28537	Fundamental Bands
28538	-----------------
28539	Mode(n) E(harm) E(anharm) DS(harm) DS(anharm)
28540	1(1) 3503.546 3354.449 0.46222662 0.39762772
28541	2(1) 3064.050 2976.730 30.54913889 29.94610828
28542	3(1) 2989.209 2793.862 93.01003026 52.24607771
28543	4(1) 2692.670 2590.731 1.14342872 0.88754628
28544	5(1) 2444.133 2339.171 916.24006431 413.18838159
28545	6(1) 1660.270 1647.435 53.12771918 19.80976549
28546	7(1) 1501.229 1460.190 9.86098244 4.47435621
28547	8(1) 1463.904 1431.356 8.77813057 9.12826200
28548	9(1) 1240.732 1193.844 36.55250048 19.68847909
28549	10(1) 1173.055 1131.969 14.77174953 13.44962939
28550	11(1) 1048.684 1021.730 42.96599553 49.65911275
28551	12(1) 850.038 802.268 625.84241913 671.32500340
28552	13(1) 295.404 207.362 181.38341646 102.63628278
28553	14(1) 141.659 124.971 446.55828997 476.49732030
28554	15(1) 45.847 55.976 153.91970332 164.66026142
28555	16(1) 3580.729 3407.791 5.94902305 1.89778878
28556	17(1) 3096.571 2970.353 24.21598526 19.91671735
28557	18(1) 1518.341 1476.961 19.58038873 15.33573888
28558	19(1) 1341.705 1308.928 0.04683806 0.32452978
28559	20(1) 982.681 963.234 1.24274756 1.47305617
28560	21(1) 515.582 429.477 125.30557686 141.05264442
28561	22(1) 304.014 278.464 158.51728263 142.46773240
28562	23(1) 66.094 -56.595 30.52566201 7291.97907413
28563	24(1) 45.829 -1175.546 1102.83065797 205832.41660216
28564
28565	Overtones
28566	---------
28567	Mode(n) E(harm) E(anharm) DS(anharm)
28568	1(2) 7007.092 6585.550 0.52226340
28569	2(2) 6128.099 5759.169 0.20784409
28570	3(2) 5978.418 5590.406 0.27416161
28571	4(2) 5385.340 5089.887 0.09219701
28572	5(2) 4888.267 4528.575 2.16007709
28573	6(2) 3320.540 3185.893 0.10329319
28574	7(2) 3002.458 2900.264 10.38478676
28575	8(2) 2927.808 2870.913 29.49326254
28576	9(2) 2481.464 2400.837 256.36142307
28577	10(2) 2346.110 2257.628 0.19998239
28578	11(2) 2097.368 2029.428 0.76860438
28579	12(2) 1700.075 1532.832 41.28791952
28580	13(2) 590.808 375.942 40.53766678
28581	14(2) 283.318 241.101 44.14468114
28582	15(2) 91.695 121.058 10.94154403
28583	16(2) 7161.459 6727.906 0.46055238
28584	17(2) 6193.142 5881.399 0.08842078
28585	18(2) 3036.682 2946.976 13.27016974
28586	19(2) 2683.409 2594.819 0.43997574
28587	20(2) 1965.362 1926.677 0.61533320
28588	21(2) 1031.163 769.400 104.61719706
28589	22(2) 608.028 535.603 13.39163980
28590	23(2) 132.189 -159.990 55.89740123
28591	24(2) 91.657 -3453.256 99.98289198
28592
28593	Combination Bands
28594	-----------------
28595	Mode(n) Mode(n) E(harm) E(anharm) DS(anharm)
28596	2(1) 1(1) 6567.596 6257.260 0.00522750
28597	3(1) 1(1) 6492.755 6176.132 0.04597920
28598	3(1) 2(1) 6053.259 5724.290 0.39093194
28599	4(1) 1(1) 6196.216 5922.025 0.00001943
28600	4(1) 2(1) 5756.720 5516.822 0.00096802
28601	4(1) 3(1) 5681.879 5434.199 0.00019338
28602	5(1) 1(1) 5947.679 5692.988 0.07381334
28603	5(1) 2(1) 5508.183 5291.703 0.08536706
28604	5(1) 3(1) 5433.343 5210.510 0.04989524
28605	5(1) 4(1) 5136.804 4949.792 0.07677359
28606	6(1) 1(1) 5163.816 4902.446 0.08270730
28607	6(1) 2(1) 4724.320 4532.167 0.01024958
28608	6(1) 3(1) 4649.479 4451.276 0.00903448
28609	6(1) 4(1) 4352.940 4198.055 0.00025848
28610	6(1) 5(1) 4104.404 3967.718 0.01779455
28611	7(1) 1(1) 5004.775 4790.813 0.00182985
28612	7(1) 2(1) 4565.278 4368.866 0.15835147
28613	7(1) 3(1) 4490.438 4287.106 0.91461898
28614	7(1) 4(1) 4193.899 4050.919 0.00260335
28615	7(1) 5(1) 3945.362 3821.865 0.00682764
28616	7(1) 6(1) 3161.499 3067.086 0.12065463
28617	8(1) 1(1) 4967.450 4761.309 0.08491960
28618	8(1) 2(1) 4527.954 4360.335 0.32605236
28619	8(1) 3(1) 4453.113 4263.388 0.21262166
28620	8(1) 4(1) 4156.574 4022.061 0.00039949
28621	8(1) 5(1) 3908.038 3793.021 0.08265229
28622	8(1) 6(1) 3124.174 3038.397 0.46565109
28623	8(1) 7(1) 2965.133 2889.280 3.86344861
28624	9(1) 1(1) 4744.278 4525.001 0.01010057
28625	9(1) 2(1) 4304.782 4119.603 0.00247892
28626	9(1) 3(1) 4229.941 4036.705 0.00143813
28627	9(1) 4(1) 3933.402 3769.278 0.91821367
28628	9(1) 5(1) 3684.866 3545.203 1.77181634
28629	9(1) 6(1) 2901.002 2801.148 0.00354338
28630	9(1) 7(1) 2741.961 2653.651 0.00057324
28631	9(1) 8(1) 2704.636 2624.844 0.00135978
28632	10(1) 1(1) 4676.601 4464.412 0.46687408
28633	10(1) 2(1) 4237.105 4058.484 0.03692108
28634	10(1) 3(1) 4162.264 3973.249 0.19603799
28635	10(1) 4(1) 3865.725 3722.673 0.00013776
28636	10(1) 5(1) 3617.189 3494.554 0.01585993
28637	10(1) 6(1) 2833.325 2735.884 0.05574567
28638	10(1) 7(1) 2674.284 2582.569 0.17996104
28639	10(1) 8(1) 2636.959 2557.847 0.45183135
28640	10(1) 9(1) 2413.787 2325.702 0.07878673
28641	11(1) 1(1) 4552.230 4349.733 0.05415727
28642	11(1) 2(1) 4112.734 3951.691 0.17296225
28643	11(1) 3(1) 4037.893 3866.695 0.76964851
28644	11(1) 4(1) 3741.354 3612.455 0.00017354
28645	11(1) 5(1) 3492.818 3382.444 0.04397444
28646	11(1) 6(1) 2708.954 2624.928 0.19375672
28647	11(1) 7(1) 2549.913 2479.849 0.01104486
28648	11(1) 8(1) 2512.588 2446.430 0.06691461
28649	11(1) 9(1) 2289.416 2215.458 0.01215645
28650	11(1) 10(1) 2221.739 2148.139 0.05644760
28651	12(1) 1(1) 4353.584 4142.902 0.60682992
28652	12(1) 2(1) 3914.087 3725.709 0.03079159
28653	12(1) 3(1) 3839.247 3642.720 0.44195567
28654	12(1) 4(1) 3542.708 3393.161 0.00436217
28655	12(1) 5(1) 3294.171 3173.679 0.05209647
28656	12(1) 6(1) 2510.308 2397.462 0.52963647
28657	12(1) 7(1) 2351.267 2260.513 0.09707110
28658	12(1) 8(1) 2313.942 2233.602 0.21453784
28659	12(1) 9(1) 2090.770 1995.322 0.66801997
28660	12(1) 10(1) 2023.093 1909.867 0.93509623
28661	12(1) 11(1) 1898.722 1824.528 3.08379309
28662	13(1) 1(1) 3798.950 3537.709 0.02421853
28663	13(1) 2(1) 3359.454 3132.150 0.00840816
28664	13(1) 3(1) 3284.613 3048.035 0.01462560
28665	13(1) 4(1) 2988.074 2796.135 0.04227503
28666	13(1) 5(1) 2739.538 2635.185 0.11107066
28667	13(1) 6(1) 1955.674 1815.029 0.02114557
28668	13(1) 7(1) 1796.633 1667.609 0.00960037
28669	13(1) 8(1) 1759.308 1638.656 0.00121172
28670	13(1) 9(1) 1536.136 1372.399 45.78273137
28671	13(1) 10(1) 1468.459 1339.907 0.05111622
28672	13(1) 11(1) 1344.088 1228.900 0.01085599
28673	13(1) 12(1) 1145.442 1009.375 0.24202511
28674	14(1) 1(1) 3645.205 3455.926 0.01468727
28675	14(1) 2(1) 3205.709 3050.586 0.05255423
28676	14(1) 3(1) 3130.868 2967.470 0.22707738
28677	14(1) 4(1) 2834.329 2715.747 0.02472289
28678	14(1) 5(1) 2585.793 2502.896 26.87084615
28679	14(1) 6(1) 1801.929 1732.540 0.05158772
28680	14(1) 7(1) 1642.888 1585.099 0.15816241
28681	14(1) 8(1) 1605.563 1556.504 0.36692256
28682	14(1) 9(1) 1382.391 1316.764 0.54552340
28683	14(1) 10(1) 1314.714 1256.717 0.00467948
28684	14(1) 11(1) 1190.343 1147.020 0.10048692
28685	14(1) 12(1) 991.697 929.726 2.89179748
28686	14(1) 13(1) 437.063 322.536 1.02566290
28687	15(1) 1(1) 3549.393 3386.822 0.01308741
28688	15(1) 2(1) 3109.897 2982.710 0.53880116
28689	15(1) 3(1) 3035.056 2899.835 1.08226458
28690	15(1) 4(1) 2738.517 2646.877 0.02550649
28691	15(1) 5(1) 2489.981 2428.666 25.65039904
28692	15(1) 6(1) 1706.118 1663.283 0.25160506
28693	15(1) 7(1) 1547.076 1516.067 0.67191399
28694	15(1) 8(1) 1509.751 1488.240 1.25776648
28695	15(1) 9(1) 1286.579 1248.497 1.98552743
28696	15(1) 10(1) 1218.902 1188.442 0.13574500
28697	15(1) 11(1) 1094.532 1077.962 0.81509627
28698	15(1) 12(1) 895.885 868.129 16.63640086
28699	15(1) 13(1) 341.251 265.530 19.59662315
28700	15(1) 14(1) 187.506 181.143 1.73924441
28701	16(1) 1(1) 7084.275 6589.407 1.17101505
28702	16(1) 2(1) 6644.779 6334.272 0.00073146
28703	16(1) 3(1) 6569.938 6252.809 0.02480609
28704	16(1) 4(1) 6273.400 5998.530 0.00000308
28705	16(1) 5(1) 6024.863 5770.421 0.02843901
28706	16(1) 6(1) 5241.000 4994.435 1.33381020
28707	16(1) 7(1) 5081.958 4867.607 0.00386789
28708	16(1) 8(1) 5044.634 4837.976 0.11410371
28709	16(1) 9(1) 4821.462 4601.468 0.00335656
28710	16(1) 10(1) 4753.784 4541.625 0.35474305
28711	16(1) 11(1) 4629.414 4426.902 0.00793449
28712	16(1) 12(1) 4430.767 4218.737 0.54357813
28713	16(1) 13(1) 3876.134 3613.732 0.01475341
28714	16(1) 14(1) 3722.389 3532.239 0.01772625
28715	16(1) 15(1) 3626.577 3463.197 0.00946340
28716	17(1) 1(1) 6600.117 6280.659 0.00754114
28717	17(1) 2(1) 6160.621 5770.581 0.32989401
28718	17(1) 3(1) 6085.780 5783.002 0.00502891
28719	17(1) 4(1) 5789.241 5540.659 0.00001762
28720	17(1) 5(1) 5540.704 5314.987 0.02082043
28721	17(1) 6(1) 4756.841 4556.415 0.04685181
28722	17(1) 7(1) 4597.800 4390.402 0.02893819
28723	17(1) 8(1) 4560.475 4373.407 0.32108078
28724	17(1) 9(1) 4337.303 4143.534 0.00143654
28725	17(1) 10(1) 4269.626 4078.333 0.03650748
28726	17(1) 11(1) 4145.255 3975.734 0.07703265
28727	17(1) 12(1) 3946.609 3750.507 0.01025584
28728	17(1) 13(1) 3391.975 3156.475 0.00165165
28729	17(1) 14(1) 3238.230 3074.595 0.00083611
28730	17(1) 15(1) 3142.418 3006.504 0.03408828
28731	17(1) 16(1) 6677.300 6357.060 0.01606296
28732	18(1) 1(1) 5021.887 4807.523 0.01348296
28733	18(1) 2(1) 4582.391 4391.287 0.30947580
28734	18(1) 3(1) 4507.550 4299.111 0.05924907
28735	18(1) 4(1) 4211.011 4067.680 0.00002738
28736	18(1) 5(1) 3962.474 3838.186 0.00554284
28737	18(1) 6(1) 3178.611 3083.660 0.02242270
28738	18(1) 7(1) 3019.570 2916.114 9.58311879
28739	18(1) 8(1) 2982.245 2904.056 0.71462091
28740	18(1) 9(1) 2759.073 2670.925 0.00061057
28741	18(1) 10(1) 2691.396 2603.871 0.00020719
28742	18(1) 11(1) 2567.025 2495.909 0.00945712
28743	18(1) 12(1) 2368.379 2278.758 0.02384392
28744	18(1) 13(1) 1813.745 1685.193 0.00250178
28745	18(1) 14(1) 1660.000 1602.184 0.00264360
28746	18(1) 15(1) 1564.188 1533.368 0.00969905
28747	18(1) 16(1) 5099.070 4884.056 0.04046648
28748	18(1) 17(1) 4614.912 4414.128 0.23497246
28749	19(1) 1(1) 4845.250 4628.154 0.09201147
28750	19(1) 2(1) 4405.754 4224.077 0.19055139
28751	19(1) 3(1) 4330.914 4148.287 0.07424931
28752	19(1) 4(1) 4034.375 3891.157 0.00000004
28753	19(1) 5(1) 3785.838 3661.067 0.00021633
28754	19(1) 6(1) 3001.975 2897.718 0.73297882
28755	19(1) 7(1) 2842.933 2757.286 0.01237866
28756	19(1) 8(1) 2805.609 2725.070 0.00689938
28757	19(1) 9(1) 2582.437 2494.398 0.00038921
28758	19(1) 10(1) 2514.760 2426.106 0.03722365
28759	19(1) 11(1) 2390.389 2315.969 0.00016889
28760	19(1) 12(1) 2191.742 2092.311 0.27451020
28761	19(1) 13(1) 1637.109 1508.570 0.00116419
28762	19(1) 14(1) 1483.364 1425.454 0.11196183
28763	19(1) 15(1) 1387.552 1356.457 0.05933563
28764	19(1) 16(1) 4922.434 4706.748 0.52569154
28765	19(1) 17(1) 4438.276 4250.484 0.16113475
28766	19(1) 18(1) 2860.045 2768.919 3.77394695
28767	20(1) 1(1) 4486.227 4291.424 0.03111542
28768	20(1) 2(1) 4046.731 3885.809 0.01593301
28769	20(1) 3(1) 3971.890 3806.041 0.05656711
28770	20(1) 4(1) 3675.351 3553.963 0.00000157
28771	20(1) 5(1) 3426.814 3325.380 0.01790249
28772	20(1) 6(1) 2642.951 2565.031 0.53171612
28773	20(1) 7(1) 2483.910 2422.574 0.02401941
28774	20(1) 8(1) 2446.585 2390.546 0.02813283
28775	20(1) 9(1) 2223.413 2157.197 0.00217117
28776	20(1) 10(1) 2155.736 2089.302 0.00508829
28777	20(1) 11(1) 2031.365 1979.849 0.10386742
28778	20(1) 12(1) 1832.719 1762.931 0.43086915
28779	20(1) 13(1) 1278.085 1171.175 0.00330053
28780	20(1) 14(1) 1124.340 1088.618 0.02957291
28781	20(1) 15(1) 1028.528 1019.918 0.00725069
28782	20(1) 16(1) 4563.410 4368.892 0.01233344
28783	20(1) 17(1) 4079.252 3910.414 0.00324029
28784	20(1) 18(1) 2501.022 2435.656 0.18481475
28785	20(1) 19(1) 2324.385 2256.923 0.21430056
28786	21(1) 1(1) 4019.128 3756.802 0.04973238
28787	21(1) 2(1) 3579.631 3350.294 1.76335668
28788	21(1) 3(1) 3504.791 3267.283 0.00046356
28789	21(1) 4(1) 3208.252 3018.543 0.00082994
28790	21(1) 5(1) 2959.715 2888.646 0.08851835
28791	21(1) 6(1) 2175.852 2035.874 0.35865013
28792	21(1) 7(1) 2016.811 1888.297 0.00370779
28793	21(1) 8(1) 1979.486 1858.631 0.01582904
28794	21(1) 9(1) 1756.314 1619.678 0.08727039
28795	21(1) 10(1) 1688.637 1558.462 0.03617854
28796	21(1) 11(1) 1564.266 1449.935 0.13107224
28797	21(1) 12(1) 1365.619 1227.815 0.74029450
28798	21(1) 13(1) 810.986 588.669 0.00049579
28799	21(1) 14(1) 657.241 535.218 6.74458374
28800	21(1) 15(1) 561.429 479.241 2.65589175
28801	21(1) 16(1) 4096.311 3832.671 0.07361409
28802	21(1) 17(1) 3612.153 3374.552 0.04151043
28803	21(1) 18(1) 2033.923 1903.724 0.01399316
28804	21(1) 19(1) 1857.286 1725.665 0.27840158
28805	21(1) 20(1) 1498.263 1389.226 2.61728695
28806	22(1) 1(1) 3807.560 3612.572 0.01316104
28807	22(1) 2(1) 3368.064 3203.599 0.04970565
28808	22(1) 3(1) 3293.223 3126.780 0.12654287
28809	22(1) 4(1) 2996.684 2868.846 0.00005887
28810	22(1) 5(1) 2748.148 2652.176 0.01785022
28811	22(1) 6(1) 1964.284 1885.511 1.46773038
28812	22(1) 7(1) 1805.243 1739.259 0.10757815
28813	22(1) 8(1) 1767.918 1711.144 0.08679751
28814	22(1) 9(1) 1544.746 1472.084 0.01926657
28815	22(1) 10(1) 1477.069 1406.151 1.10913371
28816	22(1) 11(1) 1352.698 1291.212 0.04653498
28817	22(1) 12(1) 1154.052 1080.466 3.02505461
28818	22(1) 13(1) 599.418 469.447 0.00027016
28819	22(1) 14(1) 445.673 404.419 0.02580517
28820	22(1) 15(1) 349.862 342.526 0.05602885
28821	22(1) 16(1) 3884.744 3689.264 0.04222274
28822	22(1) 17(1) 3400.585 3225.201 0.32827850
28823	22(1) 18(1) 1822.355 1752.630 0.07645087
28824	22(1) 19(1) 1645.719 1569.158 0.19066694
28825	22(1) 20(1) 1286.695 1250.837 0.31811002
28826	22(1) 21(1) 819.596 695.141 2.31396323
28827	23(1) 1(1) 3569.640 3273.350 0.03112748
28828	23(1) 2(1) 3130.144 2869.006 2.60830683
28829	23(1) 3(1) 3055.304 2787.123 1.88151367
28830	23(1) 4(1) 2758.765 2534.185 0.01718483
28831	23(1) 5(1) 2510.228 2319.287 0.04405707
28832	23(1) 6(1) 1726.365 1550.508 1.38963113
28833	23(1) 7(1) 1567.323 1404.864 1.26849235
28834	23(1) 8(1) 1529.999 1375.193 0.01900620
28835	23(1) 9(1) 1306.827 1136.658 0.06502763
28836	23(1) 10(1) 1239.150 1075.762 0.88478042
28837	23(1) 11(1) 1114.779 966.798 0.01867814
28838	23(1) 12(1) 916.132 733.650 12.04054862
28839	23(1) 13(1) 361.499 150.905 2.56912887
28840	23(1) 14(1) 207.754 65.037 1.96875058
28841	23(1) 15(1) 111.942 -9.047 0.03670307
28842	23(1) 16(1) 3646.824 3350.374 0.05513598
28843	23(1) 17(1) 3162.665 2892.469 1.24944242
28844	23(1) 18(1) 1584.435 1420.858 0.54056774
28845	23(1) 19(1) 1407.799 1245.228 0.17689555
28846	23(1) 20(1) 1048.775 905.034 0.26554626
28847	23(1) 21(1) 581.676 368.741 2.26608670
28848	23(1) 22(1) 370.109 201.930 51.07827958
28849	24(1) 1(1) 3549.374 2154.047 0.00530746
28850	24(1) 2(1) 3109.878 1752.994 0.03058553
28851	24(1) 3(1) 3035.038 1667.254 0.23001500
28852	24(1) 4(1) 2738.499 1413.034 0.35385957
28853	24(1) 5(1) 2489.962 1179.847 0.55126900
28854	24(1) 6(1) 1706.099 431.588 0.02844040
28855	24(1) 7(1) 1547.057 283.796 0.05764485
28856	24(1) 8(1) 1509.733 256.061 0.45136538
28857	24(1) 9(1) 1286.561 5.236 1.31915955
28858	24(1) 10(1) 1218.884 -42.859 0.10127719
28859	24(1) 11(1) 1094.513 -153.960 0.03721074
28860	24(1) 12(1) 895.866 -372.875 2.03118611
28861	24(1) 13(1) 341.233 -1038.456 5.94256113
28862	24(1) 14(1) 187.488 -1053.352 1.02917182
28863	24(1) 15(1) 91.676 -1139.410 86.89155780
28864	24(1) 16(1) 3626.558 2229.879 0.00518613
28865	24(1) 17(1) 3142.400 1776.474 0.09701357
28866	24(1) 18(1) 1564.169 301.160 0.00831062
28867	24(1) 19(1) 1387.533 125.324 0.05713052
28868	24(1) 20(1) 1028.509 -213.502 0.09988697
28869	24(1) 21(1) 561.410 -763.721 5.06294153
28870	24(1) 22(1) 349.843 -887.113 69.53443543
28871	24(1) 23(1) 111.923 -1353.380 19.26324890
28872
28873
28874	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
28875	Berny optimization.
28876	Internal Forces: Max 0.000000303 RMS 0.000000091
28877	Search for a local minimum.
28878	Step number 1 out of a maximum of 2
28879	All quantities printed in internal units (Hartrees-Bohrs-Radians)
28880	Second derivative matrix not updated -- analytic derivatives used.
28881	ITU= 0
28882	Eigenvalues --- 0.00015 0.00066 0.00259 0.00425 0.00823
28883	Eigenvalues --- 0.01175 0.01538 0.02472 0.04767 0.04984
28884	Eigenvalues --- 0.09728 0.10704 0.12788 0.15730 0.17441
28885	Eigenvalues --- 0.17760 0.24331 0.26873 0.31609 0.33200
28886	Eigenvalues --- 0.33289 0.35849 0.44856 0.44892
28887	Angle between quadratic step and forces= 71.70 degrees.
28888	Linear search not attempted -- first point.
28889	Iteration 1 RMS(Cart)= 0.00001107 RMS(Int)= 0.00000000
28890	Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
28891	ClnCor: largest displacement from symmetrization is 3.51D-11 for atom 1.
28892	Variable Old X -DE/DX Delta X Delta X Delta X New X
28893	(Linear) (Quad) (Total)
28894	R1 2.57121 -0.00000 0.00000 -0.00000 -0.00000 2.57121
28895	R2 2.53375 0.00000 0.00000 0.00000 0.00000 2.53375
28896	R3 3.94694 -0.00000 0.00000 -0.00000 -0.00000 3.94693
28897	R4 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092
28898	R5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092
28899	R6 2.76997 0.00000 0.00000 -0.00000 -0.00000 2.76997
28900	R7 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856
28901	R8 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854
28902	R9 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854
28903	A1 1.62704 -0.00000 0.00000 -0.00000 -0.00000 1.62704
28904	A2 1.98605 -0.00000 0.00000 -0.00001 -0.00001 1.98605
28905	A3 1.98605 -0.00000 0.00000 -0.00001 -0.00001 1.98605
28906	A4 1.73174 0.00000 0.00000 0.00001 0.00001 1.73174
28907	A5 1.87365 0.00000 0.00000 0.00000 0.00000 1.87365
28908	A6 1.94280 -0.00000 0.00000 0.00000 0.00000 1.94280
28909	A7 1.94280 -0.00000 0.00000 0.00000 0.00000 1.94280
28910	A8 2.00036 -0.00000 0.00000 -0.00000 -0.00000 2.00036
28911	A9 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422
28912	A10 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422
28913	A11 1.88878 0.00000 0.00000 0.00000 0.00000 1.88878
28914	A12 1.88878 0.00000 0.00000 0.00000 0.00000 1.88878
28915	A13 1.87345 -0.00000 0.00000 -0.00000 -0.00000 1.87345
28916	A14 2.92974 0.00000 0.00000 0.00001 0.00001 2.92975
28917	A15 3.03077 0.00000 0.00000 0.00001 0.00001 3.03077
28918	D1 1.11453 -0.00000 0.00000 -0.00001 -0.00001 1.11452
28919	D2 -1.11453 -0.00000 0.00000 0.00001 0.00001 -1.11452
28920	D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159
28921	D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159
28922	D5 -1.02089 0.00000 0.00000 0.00000 0.00000 -1.02089
28923	D6 1.02089 -0.00000 0.00000 -0.00000 -0.00000 1.02089
28924	D7 -1.04482 -0.00000 0.00000 -0.00000 -0.00000 -1.04482
28925	D8 1.07588 -0.00000 0.00000 -0.00000 -0.00000 1.07587
28926	D9 3.11766 -0.00000 0.00000 -0.00000 -0.00000 3.11766
28927	D10 1.04482 0.00000 0.00000 0.00000 0.00000 1.04482
28928	D11 -3.11766 0.00000 0.00000 0.00000 0.00000 -3.11766
28929	D12 -1.07588 0.00000 0.00000 0.00000 0.00000 -1.07587
28930	Item Value Threshold Converged?
28931	Maximum Force 0.000000 0.000002 YES
28932	RMS Force 0.000000 0.000001 YES
28933	Maximum Displacement 0.000022 0.000006 NO
28934	RMS Displacement 0.000011 0.000004 NO
28935	Predicted change in Energy=-1.756909D-12
28936	----------------------------
28937	! Non-Optimized Parameters !
28938	! (Angstroms and Degrees) !
28939	-------------------------- --------------------------
28940	! Name Definition Value Derivative Info. !
28941	--------------------------------------------------------------------------------
28942	! R1 R(1,2) 1.3606 -DE/DX = 0.0 !
28943	! R2 R(1,3) 1.3408 -DE/DX = 0.0 !
28944	! R3 R(2,4) 2.0886 -DE/DX = 0.0 !
28945	! R4 R(4,5) 1.0112 -DE/DX = 0.0 !
28946	! R5 R(4,6) 1.0112 -DE/DX = 0.0 !
28947	! R6 R(4,7) 1.4658 -DE/DX = 0.0 !
28948	! R7 R(7,8) 1.0946 -DE/DX = 0.0 !
28949	! R8 R(7,9) 1.0893 -DE/DX = 0.0 !
28950	! R9 R(7,10) 1.0893 -DE/DX = 0.0 !
28951	! A1 A(2,1,3) 93.2223 -DE/DX = 0.0 !
28952	! A2 A(2,4,5) 113.792 -DE/DX = 0.0 !
28953	! A3 A(2,4,6) 113.792 -DE/DX = 0.0 !
28954	! A4 A(2,4,7) 99.2217 -DE/DX = 0.0 !
28955	! A5 A(5,4,6) 107.3522 -DE/DX = 0.0 !
28956	! A6 A(5,4,7) 111.3144 -DE/DX = 0.0 !
28957	! A7 A(6,4,7) 111.3144 -DE/DX = 0.0 !
28958	! A8 A(4,7,8) 114.6121 -DE/DX = 0.0 !
28959	! A9 A(4,7,9) 109.1039 -DE/DX = 0.0 !
28960	! A10 A(4,7,10) 109.1039 -DE/DX = 0.0 !
28961	! A11 A(8,7,9) 108.2192 -DE/DX = 0.0 !
28962	! A12 A(8,7,10) 108.2192 -DE/DX = 0.0 !
28963	! A13 A(9,7,10) 107.3406 -DE/DX = 0.0 !
28964	! A14 L(1,2,4,9,-1) 167.8623 -DE/DX = 0.0 !
28965	! A15 L(1,2,4,9,-2) 173.6504 -DE/DX = 0.0 !
28966	! D1 D(3,1,4,5) 63.8573 -DE/DX = 0.0 !
28967	! D2 D(3,1,4,6) -63.8573 -DE/DX = 0.0 !
28968	! D3 D(3,1,4,7) 180.0 -DE/DX = 0.0 !
28969	! D4 D(2,4,7,8) 180.0 -DE/DX = 0.0 !
28970	! D5 D(2,4,7,9) -58.4929 -DE/DX = 0.0 !
28971	! D6 D(2,4,7,10) 58.4929 -DE/DX = 0.0 !
28972	! D7 D(5,4,7,8) -59.864 -DE/DX = 0.0 !
28973	! D8 D(5,4,7,9) 61.643 -DE/DX = 0.0 !
28974	! D9 D(5,4,7,10) 178.6289 -DE/DX = 0.0 !
28975	! D10 D(6,4,7,8) 59.864 -DE/DX = 0.0 !
28976	! D11 D(6,4,7,9) -178.6289 -DE/DX = 0.0 !
28977	! D12 D(6,4,7,10) -61.643 -DE/DX = 0.0 !
28978	--------------------------------------------------------------------------------
28979	GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
28980
28981
28982	----------------------------------------------------------------------
28983
28984	Electric dipole moment (input orientation):
28985	(Debye = 10**-18 statcoulomb cm , SI units = C m)
28986	(au) (Debye) (10**-30 SI)
28987	Tot 0.119571D+01 0.303919D+01 0.101376D+02
28988	x -0.199210D-02 -0.506341D-02 -0.168897D-01
28989	y 0.000000D+00 0.000000D+00 0.000000D+00
28990	z 0.119571D+01 0.303918D+01 0.101376D+02
28991
28992	Dipole polarizability, Alpha (input orientation).
28993	(esu units = cm3 , SI units = C2 m2 J-1)
28994	Alpha(0;0):
28995	(au) (10-24 esu) (10-40 SI)
28996	iso 0.537861D+02 0.797028D+01 0.886813D+01
28997	aniso 0.131052D+02 0.194198D+01 0.216075D+01
28998	xx 0.526799D+02 0.780636D+01 0.868575D+01
28999	yx 0.000000D+00 0.000000D+00 0.000000D+00
29000	yy 0.483299D+02 0.716175D+01 0.796852D+01
29001	zx -0.449651D+01 -0.666314D+00 -0.741375D+00
29002	zy 0.000000D+00 0.000000D+00 0.000000D+00
29003	zz 0.603485D+02 0.894273D+01 0.995013D+01
29004
29005	----------------------------------------------------------------------
29006
29007	Dipole orientation:
29008	16 0.00047210 -0.00000000 -0.00134004
29009	1 0.00862875 -0.00000000 2.56985470
29010	1 2.52975253 -0.00000000 -0.15179065
29011	7 -0.87920587 0.00000000 6.41563997
29012	1 -0.24502111 1.53958924 7.35323191
29013	1 -0.24502111 -1.53958924 7.35323191
29014	6 -3.64315599 0.00000000 6.23311378
29015	1 -4.62670636 0.00000000 8.05288224
29016	1 -4.24842941 1.65840289 5.17437681
29017	1 -4.24842941 -1.65840289 5.17437681
29018
29019	Electric dipole moment (dipole orientation):
29020	(Debye = 10**-18 statcoulomb cm , SI units = C m)
29021	(au) (Debye) (10**-30 SI)
29022	Tot 0.119571D+01 0.303919D+01 0.101376D+02
29023	x 0.000000D+00 0.000000D+00 0.000000D+00
29024	y 0.000000D+00 0.000000D+00 0.000000D+00
29025	z 0.119571D+01 0.303919D+01 0.101376D+02
29026
29027	Dipole polarizability, Alpha (dipole orientation).
29028	(esu units = cm3 , SI units = C2 m2 J-1)
29029	Alpha(0;0):
29030	(au) (10-24 esu) (10-40 SI)
29031	iso 0.537861D+02 0.797028D+01 0.886813D+01
29032	aniso 0.131052D+02 0.194198D+01 0.216075D+01
29033	xx 0.526650D+02 0.780414D+01 0.868328D+01
29034	yx 0.000000D+00 0.000000D+00 0.000000D+00
29035	yy 0.483299D+02 0.716175D+01 0.796852D+01
29036	zx -0.448371D+01 -0.664417D+00 -0.739264D+00
29037	zy 0.000000D+00 0.000000D+00 0.000000D+00
29038	zz 0.603635D+02 0.894495D+01 0.995260D+01
29039
29040	----------------------------------------------------------------------
29041	1\1\GINC-N004\Freq\RB3LYP\Gen\C1H7N1S1\MGRANERI\15-Sep-2021\0\\#N Geom
29042	=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq\\Methylami
29043	ne-Hydrogen Sulfide Complex, Conformer 1: B3LYP-D3 Def2-QZVPPD\\0,1\S,
29044	0.0002510044,0.,-0.0007087015\H,0.0023004677,0.,1.35991426\H,1.3388193
29045	53,0.,-0.0780937318\N,-0.4709113003,0.,3.3942306187\H,-0.1361422511,0.
29046	8147155383,3.8909413365\H,-0.1361422511,-0.8147155383,3.8909413365\C,-
29047	1.9333677643,0.,3.2952052668\H,-2.4554438482,0.,4.2573167948\H,-2.2527
29048	308046,0.8775890145,2.7344129363\H,-2.2527308046,-0.8775890145,2.73441
29049	29363\\Version=ES64L-G16RevA.03\State=1-A'\HF=-495.3618581\RMSD=1.279e
29050	-09\RMSF=1.421e-07\ZeroPoint=0.0810253\Thermal=0.0882536\Dipole=-0.001
29051	9921,0.,1.1957059\DipoleDeriv=-0.0759141,0.,0.0762385,0.,-0.2741287,0.
29052	,0.1729071,0.,-0.4607036,0.0350322,0.,-0.1555216,0.,0.060577,0.,-0.188
29053	0575,0.,0.7309125,-0.0324124,0.,0.0019921,0.,0.1056324,0.,-0.069907,0.
29054	,0.0352821,-0.6111241,0.,0.1880275,0.,-0.179784,0.,0.1568715,0.,-0.723
29055	6881,0.1266363,0.0097242,-0.0411274,-0.0020827,0.1011843,-0.0708554,-0
29056	.0822239,-0.0770961,0.1419517,0.1266363,-0.0097242,-0.0411274,0.002082
29057	7,0.1011843,0.0708554,-0.0822239,0.0770961,0.1419517,0.5475148,0.,-0.1
29058	001024,0.,0.1260059,0.,0.0214284,0.,0.2197769,-0.1271414,0.,0.1151694,
29059	0.,0.0691313,0.,0.1563322,0.,-0.138975,0.0053862,0.0101477,-0.0217744,
29060	0.0605783,-0.0549013,0.078654,-0.0425635,0.0875467,0.0267459,0.0053862
29061	,-0.0101477,-0.0217744,-0.0605783,-0.0549013,-0.078654,-0.0425635,-0.0
29062	875467,0.0267459\Polar=52.6799322,0.,48.3298783,-4.4965124,0.,60.34854
29063	27\Quadrupole=1.0694163,-1.3988411,0.3294247,0.,-0.3569432,0.\PG=CS [S
29064	G(C1H3N1S1),X(H4)]\NImag=0\\0.29119484,0.,0.00201156,0.00453353,0.,0.2
29065	6131898,-0.02825806,0.,-0.02561518,0.03559377,0.,-0.00394360,0.,0.,0.0
29066	0854330,0.00202483,0.,-0.22470926,-0.00033775,0.,0.22056832,-0.2652435
29067	3,0.,0.01798830,-0.00193189,0.,-0.00080210,0.26698937,0.,-0.00003674,0
29068	.,0.,-0.00012387,0.,0.,0.00008224,-0.00840433,0.,-0.02276843,0.0265820
29069	4,0.,-0.00211295,-0.01713747,0.,0.02580704,0.00132794,0.,0.00176835,-0
29070	.00351895,0.,-0.00001336,0.00016439,0.,-0.00043772,0.44692943,0.,0.002
29071	33912,0.,0.,-0.00512324,0.,0.,0.00009478,0.,0.,0.69207196,0.00219413,0
29072	.,-0.01046918,-0.00173120,0.,0.00308749,0.00004524,0.,-0.00112420,0.16
29073	945830,0.,0.30387777,-0.00017808,-0.00035928,0.00083571,0.00042902,0.0
29074	0088833,-0.00110502,-0.00000940,0.00005539,0.00009139,-0.08369073,-0.0
29075	7830998,-0.06443937,0.09927108,-0.00006299,-0.00011895,0.00052922,0.00
29076	028852,0.00024587,-0.00104390,-0.00001006,-0.00000296,0.00002006,-0.09
29077	231453,-0.29858362,-0.13717175,0.09934614,0.31845138,0.00031353,0.0006
29078	3491,-0.00119055,-0.00097481,-0.00186845,0.00112415,0.00004252,0.00001
29079	928,-0.00014666,-0.08766361,-0.17602785,-0.12184682,0.07672702,0.15652
29080	560,0.11787510,-0.00017808,0.00035928,0.00083571,0.00042902,-0.0008883
29081	3,-0.00110502,-0.00000939,-0.00005539,0.00009139,-0.08369073,0.0783099
29082	8,-0.06443937,0.00443143,-0.01080149,0.00797376,0.09927108,0.00006299,
29083	-0.00011895,-0.00052922,-0.00028852,0.00024587,0.00104390,0.00001006,-
29084	0.00000296,-0.00002006,0.09231453,-0.29858362,0.13717175,0.01080149,-0
29085	.02569662,0.01996031,-0.09934614,0.31845138,0.00031353,-0.00063491,-0.
29086	00119055,-0.00097481,0.00186845,0.00112415,0.00004252,-0.00001928,-0.0
29087	0014666,-0.08766361,0.17602785,-0.12184682,0.00797376,-0.01996031,0.00
29088	651410,0.07672702,-0.15652560,0.11787510,0.00083479,0.,-0.00252011,-0.
29089	00227859,0.,0.00526682,-0.00007029,0.,-0.00052378,-0.21028372,0.,-0.03
29090	483843,-0.01495619,0.00206888,0.00551140,-0.01495620,-0.00206888,0.005
29091	51140,0.46445237,0.,0.00025565,0.,0.,0.00055505,0.,0.,-0.00038762,0.,0
29092	.,-0.10120167,0.,-0.03335175,0.00328027,-0.00053890,0.03335175,0.00328
29093	027,0.00053890,0.,0.59146634,-0.00066429,0.,-0.00136293,0.00313388,0.,
29094	0.00065743,-0.00013799,0.,0.00034311,0.01053103,0.,-0.06426159,-0.0202
29095	9334,-0.00034078,-0.00357910,-0.02029334,0.00034078,-0.00357910,0.0001
29096	8160,0.,0.55837020,0.00020009,0.,0.00142476,-0.00022907,0.,-0.00237103
29097	,0.00007736,0.,-0.00011305,-0.03124433,0.,0.02812149,0.00084740,0.0005
29098	8559,0.00036165,0.00084740,-0.00058559,0.00036165,-0.09279591,0.,0.092
29099	31314,0.11247938,0.,-0.00019953,0.,0.,-0.00010394,0.,0.,0.00015507,0.,
29100	0.,0.00303907,0.,-0.00071597,-0.00006798,0.00109846,0.00071597,-0.0000
29101	6798,-0.00109846,0.,-0.05269742,0.,0.,0.04757461,0.00000733,0.,0.00022
29102	246,-0.00031762,0.,0.00026315,0.00002590,0.,-0.00001738,0.00023424,0.,
29103	0.01070818,0.00076316,0.00043915,0.00115240,0.00076315,-0.00043915,0.0
29104	0115240,0.09267397,0.,-0.24803000,-0.10642500,0.,0.26451153,0.00015004
29105	,-0.00005429,0.00037446,-0.00011762,0.00034106,-0.00077869,0.00001669,
29106	-0.00010323,-0.00007424,-0.01799665,0.03299468,-0.01718539,0.00104256,
29107	0.00000413,-0.00070404,-0.00718709,-0.00089582,-0.00158742,-0.06497313
29108	,0.05009079,-0.03238534,0.00490884,-0.01156966,0.00613744,0.08128597,-
29109	0.00000828,-0.00009428,-0.00047069,0.00009789,-0.00014772,0.00049774,-
29110	0.00006269,0.00011103,0.00001961,0.00100973,0.00297361,-0.00154905,0.0
29111	0053540,0.00044961,-0.00021801,-0.00111024,0.00204299,-0.00041465,0.05
29112	824678,-0.22227544,0.10918297,-0.00111560,0.00118405,-0.00063593,-0.06
29113	420033,0.23603300,-0.00015913,0.00004547,0.00007473,0.00011772,-0.0001
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32581
32582
32583	"WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED.
32584	"BEGIN AT THE BEGINNING," THE KING SAID GRAVELY,
32585	"AND GO ON TILL YOU COME TO THE END: THEN STOP."
32586
32587	-- LEWIS CARROLL
32588	Job cpu time: 6 days 18 hours 2 minutes 23.9 seconds.
32589	Elapsed time: 0 days 13 hours 49 minutes 58.6 seconds.
32590	File lengths (MBytes): RWF= 191 Int= 0 D2E= 0 Chk= 67 Scr= 1
32591	Normal termination of Gaussian 16 at Wed Sep 15 04:49:14 2021.

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