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Ticket #16095: VCD.out

File VCD.out, 84.0 KB (added by 2529108683@…, 14 months ago)
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1
2	*****************
3	* O R C A *
4	*****************
5
6	#,
7	###
8	####
9	#####
10	######
11	########,
12	,,################,,,,,
13	,,#################################,,
14	,,##########################################,,
15	,#########################################, ''#####,
16	,#############################################,, '####,
17	,##################################################,,,,####,
18	,###########'''' ''''###############################
19	,#####'' ,,,,##########,,,, '''####''' '####
20	,##' ,,,,###########################,,, '##
21	' ,,###'''' '''############,,,
22	,,##'' '''############,,,, ,,,,,,###''
23	,#'' '''#######################'''
24	' ''''####''''
25	,#######, #######, ,#######, ##
26	,#' '#, ## ## ,#' '#, #''# ,####, ,####,
27	## ## ## ,#' ## #' '# #' #' '#
28	## ## ####### ## ,######, #####, # #
29	'#, ,#' ## ## '#, ,#' ,# #, #, # #, ,#
30	'#######' ## ## '#######' #' '# '####' # '####'
31
32
33
34	#########################################################
35	# -***- #
36	# Department of theory and spectroscopy #
37	# #
38	# Frank Neese #
39	# #
40	# Directorship, Architecture, Infrastructure #
41	# SHARK, DRIVERS #
42	# Core code/Algorithms in most modules #
43	# #
44	# Max Planck Institute fuer Kohlenforschung #
45	# Kaiser Wilhelm Platz 1 #
46	# D-45470 Muelheim/Ruhr #
47	# Germany #
48	# #
49	# All rights reserved #
50	# -***- #
51	#########################################################
52
53
54	Program Version 6.0.0 - RELEASE -
55
56
57	With contributions from (in alphabetic order):
58	Daniel Aravena : Magnetic Suceptibility
59	Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
60	Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
61	Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
62	Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
63	Martin Brehm : Molecular dynamics
64	Dmytro Bykov : pre 5.0 version of the SCF Hessian
65	Marcos Casanova-PÃ¡ez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
66	Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
67	Pauline Colinet : FMM embedding
68	Dipayan Datta : RHF DLPNO-CCSD density
69	Achintya Kumar Dutta : EOM-CC, STEOM-CC
70	Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
71	Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
72	Miquel Garcia : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
73	Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
74	Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
75	Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
76	Ingolf Harden : AUTO-CI MPn and infrastructure
77	Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar.
78	Lee Huntington : MR-EOM, pCC
79	Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
80	Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
81	Emily Kempfer : AUTO-CI, RHF CISDT and CCSDT
82	Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
83	Axel Koslowski : Symmetry handling
84	Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
85	Lucas Lang : DCDCAS
86	Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
87	Spencer Leger : CASSCF response
88	Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
89	Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization
90	Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
91	Dimitrios Pantazis : SARC Basis sets
92	Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
93	Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, (ASA, deprecated), ECA, 1-Electron XAS/XES, NRVS
94	Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
95	Christoph Reimann : Effective Core Potentials
96	Marius Retegan : Local ZFS, SOC
97	Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
98	Michael Roemelt : Original ROCIS implementation
99	Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
100	Barbara Sandhoefer : DKH picture change effects
101	Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2 and variants, FIC-MRCI
102	Bernardo de Souza : ESD, SOC TD-DFT
103	Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
104	Van Anh Tran : RI-MP2 g-tensors
105	Willem Van den Heuvel : Paramagnetic NMR
106	Zikuan Wang : NOTCH, Electric field optimization
107	Frank Wennmohs : Technical directorship and infrastructure
108	Hang Xu : AUTO-CI-Response properties
109
110
111	We gratefully acknowledge several colleagues who have allowed us to
112	interface, adapt or use parts of their codes:
113	Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization,
114	C. Bannwarth, S. Ehlert, DFT functionals, gCP, sTDA/sTD-DF
115	L. Wittmann, M. Mueller
116	Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
117	Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
118	Ulf Ekstrom : XCFun DFT Library
119	Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
120	Frank Weinhold : gennbo (NPA and NBO analysis)
121	Simon Mueller : openCOSMO-RS
122	Christopher J. Cramer and Donald G. Truhlar : smd solvation model
123	Lars Goerigk : TD-DFT with DH, B97 family of functionals
124	V. Asgeirsson, H. Jonsson : NEB implementation
125	FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
126	MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
127	LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
128	nearIR, NL-DFT gradient (VV10), updates on ESD,
129	ML-optimized integration grids, MBIS, APM,
130	GOAT, DOCKER, SOLVATOR, interface openCOSMO-RS
131	S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
132	Liviu Ungur et al : ANISO software
133
134
135	Your calculation uses the libint2 library for the computation of 2-el integrals
136	For citations please refer to: http://libint.valeyev.net
137
138	Your ORCA version has been built with support for libXC version: 6.2.2
139	For citations please refer to: https://libxc.gitlab.io
140
141	This ORCA versions uses:
142	CBLAS interface : Fast vector & matrix operations
143	LAPACKE interface : Fast linear algebra routines
144	Shared memory : Shared parallel matrices
145
146
147	Your calculation utilizes the atom-pairwise dispersion correction
148	based on EEQ partial charges (D4)
149
150
151	Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!)
152	================================================================================
153
154	----- Orbital basis set information -----
155	Your calculation utilizes the basis: def2-TZVPP
156	F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).
157
158	----- AuxJ basis set information -----
159	Your calculation utilizes the auxiliary basis: def2/J
160	F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
161
162	================================================================================
163	WARNINGS
164	Please study these warnings very carefully!
165	================================================================================
166
167
168	WARNING: For VCD calculations, the electric field origin must be at (0,0,0)
169	=> Setting: %elprop Origin=0,0,0
170
171	================================================================================
172	INPUT FILE
173	================================================================================
174	NAME = VCD.inp
175	\| 1> ! FREQ B3LYP D4 def2-TZVPP
176
177	\| 2>
178
179	\| 3> %FREQ
180
181	\| 4> DOVCD true
182
183	\| 5> END
184
185	\| 6>
186
187	\| 7> *xyz 0 1
188
189	\| 8> C -0.89832 2.01526 -0.79877
190
191	\| 9> C -1.51178 3.21228 -1.15157
192
193	\| 10> C -0.90493 4.42459 -0.83574
194
195	\| 11> C 0.31648 4.45438 -0.15191
196
197	\| 12> C 0.94220 3.24368 0.19025
198
199	\| 13> C 0.32479 2.03287 -0.13500
200
201	\| 14> C 2.29316 3.19951 0.90216
202
203	\| 15> C 3.44392 3.03184 -0.07110
204
205	\| 16> O 4.31090 2.19404 0.06515
206
207	\| 17> O 3.44588 3.88829 -1.05969
208
209	\| 18> N 0.92357 5.65460 0.13791
210
211	\| 19> C 0.46158 6.94419 0.02853
212
213	\| 20> C -0.69742 7.37860 0.69255
214
215	\| 21> C -1.12470 8.69975 0.56230
216
217	\| 22> C -0.39964 9.59975 -0.21386
218
219	\| 23> C 0.76589 9.18415 -0.85112
220
221	\| 24> C 1.20028 7.86579 -0.72422
222
223	\| 25> Cl 2.65913 7.39301 -1.53373
224
225	\| 26> Cl -1.60191 6.33796 1.74560
226
227	\| 27> H -1.36924 1.06746 -1.04845
228
229	\| 28> H -2.46236 3.20161 -1.67924
230
231	\| 29> H -1.39505 5.34717 -1.13662
232
233	\| 30> H 0.80244 1.09066 0.12469
234
235	\| 31> H 2.30211 2.36240 1.60484
236
237	\| 32> H 2.45631 4.09794 1.50095
238
239	\| 33> H 2.62618 4.41158 -1.00225
240
241	\| 34> H 1.92808 5.59613 0.26060
242
243	\| 35> H -2.02148 9.03450 1.07841
244
245	\| 36> H -0.73581 10.62922 -0.31094
246
247	\| 37> H 1.33791 9.89145 -1.44709
248
249	\| 38> END OF INPUT**
250	================================================================================
251
252	****************************
253	* Single Point Calculation *
254	****************************
255
256	---------------------------------
257	CARTESIAN COORDINATES (ANGSTROEM)
258	---------------------------------
259	C -0.898320 2.015260 -0.798770
260	C -1.511780 3.212280 -1.151570
261	C -0.904930 4.424590 -0.835740
262	C 0.316480 4.454380 -0.151910
263	C 0.942200 3.243680 0.190250
264	C 0.324790 2.032870 -0.135000
265	C 2.293160 3.199510 0.902160
266	C 3.443920 3.031840 -0.071100
267	O 4.310900 2.194040 0.065150
268	O 3.445880 3.888290 -1.059690
269	N 0.923570 5.654600 0.137910
270	C 0.461580 6.944190 0.028530
271	C -0.697420 7.378600 0.692550
272	C -1.124700 8.699750 0.562300
273	C -0.399640 9.599750 -0.213860
274	C 0.765890 9.184150 -0.851120
275	C 1.200280 7.865790 -0.724220
276	Cl 2.659130 7.393010 -1.533730
277	Cl -1.601910 6.337960 1.745600
278	H -1.369240 1.067460 -1.048450
279	H -2.462360 3.201610 -1.679240
280	H -1.395050 5.347170 -1.136620
281	H 0.802440 1.090660 0.124690
282	H 2.302110 2.362400 1.604840
283	H 2.456310 4.097940 1.500950
284	H 2.626180 4.411580 -1.002250
285	H 1.928080 5.596130 0.260600
286	H -2.021480 9.034500 1.078410
287	H -0.735810 10.629220 -0.310940
288	H 1.337910 9.891450 -1.447090
289
290	----------------------------
291	CARTESIAN COORDINATES (A.U.)
292	----------------------------
293	NO LB ZA FRAG MASS X Y Z
294	0 C 6.0000 0 12.011 -1.697579 3.808289 -1.509457
295	1 C 6.0000 0 12.011 -2.856850 6.070329 -2.176152
296	2 C 6.0000 0 12.011 -1.710070 8.361263 -1.579320
297	3 C 6.0000 0 12.011 0.598061 8.417558 -0.287068
298	4 C 6.0000 0 12.011 1.780500 6.129667 0.359520
299	5 C 6.0000 0 12.011 0.613764 3.841568 -0.255113
300	6 C 6.0000 0 12.011 4.333444 6.046198 1.704835
301	7 C 6.0000 0 12.011 6.508066 5.729347 -0.134360
302	8 O 8.0000 0 15.999 8.146420 4.146135 0.123116
303	9 O 8.0000 0 15.999 6.511769 7.347803 -2.002524
304	10 N 7.0000 0 14.007 1.745294 10.685645 0.260612
305	11 C 6.0000 0 12.011 0.872260 13.122617 0.053914
306	12 C 6.0000 0 12.011 -1.317933 13.943533 1.308730
307	13 C 6.0000 0 12.011 -2.125375 16.440145 1.062593
308	14 C 6.0000 0 12.011 -0.755210 18.140898 -0.404137
309	15 C 6.0000 0 12.011 1.447322 17.355528 -1.608384
310	16 C 6.0000 0 12.011 2.268200 14.864189 -1.368577
311	17 Cl 17.0000 0 35.453 5.025027 13.970764 -2.898330
312	18 Cl 17.0000 0 35.453 -3.027171 11.977009 3.298706
313	19 H 1.0000 0 1.008 -2.587489 2.017207 -1.981283
314	20 H 1.0000 0 1.008 -4.653186 6.050166 -3.173304
315	21 H 1.0000 0 1.008 -2.636262 10.104687 -2.147901
316	22 H 1.0000 0 1.008 1.516392 2.061049 0.235630
317	23 H 1.0000 0 1.008 4.350357 4.464289 3.032708
318	24 H 1.0000 0 1.008 4.641753 7.743984 2.836384
319	25 H 1.0000 0 1.008 4.962761 8.336678 -1.893978
320	26 H 1.0000 0 1.008 3.643543 10.575153 0.492463
321	27 H 1.0000 0 1.008 -3.820044 17.072731 2.037900
322	28 H 1.0000 0 1.008 -1.390479 20.086315 -0.587591
323	29 H 1.0000 0 1.008 2.528283 18.692132 -2.734604
324
325	--------------------------------
326	INTERNAL COORDINATES (ANGSTROEM)
327	--------------------------------
328	C 0 0 0 0.000000000000 0.00000000 0.00000000
329	C 1 0 0 1.390560279887 0.00000000 0.00000000
330	C 2 1 0 1.392016899143 119.98682789 0.00000000
331	C 3 2 1 1.400126173279 120.64031122 359.38284053
332	C 4 3 2 1.405131123419 119.27934039 1.33172275
333	C 1 2 3 1.391725115495 119.85613858 359.73516703
334	C 5 4 3 1.527697535051 122.15288866 178.30133754
335	C 7 5 4 1.516442163124 112.03535377 264.35113586
336	O 8 7 5 1.213312500100 123.12863524 229.98424446
337	O 8 7 5 1.307983421990 114.44520043 51.52082174
338	N 4 3 2 1.375893145887 120.42111865 178.88851421
339	C 11 4 3 1.374205629664 130.80640835 9.85305868
340	C 12 11 4 1.404605143270 122.00587690 57.90113587
341	C 13 12 11 1.394622021696 120.10823873 179.47628703
342	C 14 13 12 1.392169655322 120.32599220 359.32715178
343	C 15 14 13 1.391863444631 119.89079785 359.26459243
344	C 16 15 14 1.393869208965 120.11256129 0.64701043
345	Cl 17 16 15 1.734090738975 118.52532784 180.09036051
346	Cl 13 12 11 1.734920191882 122.11477619 2.23787339
347	H 1 2 3 1.087396242774 120.06621513 180.25043479
348	H 2 1 3 1.087268050758 120.02523878 179.63640079
349	H 3 2 1 1.087152356020 118.66797524 178.97394550
350	H 6 1 2 1.087818046688 119.26108560 180.80504230
351	H 7 5 4 1.092974124579 109.20695398 143.78481518
352	H 7 5 4 1.091944985565 111.33864989 27.02042214
353	H 10 8 7 0.974186772493 107.81215557 354.23627399
354	H 11 4 3 1.013662624891 114.35741882 204.72856377
355	H 14 13 12 1.087493201358 119.99506250 180.09070857
356	H 15 14 13 1.087310110410 120.05548444 180.10889250
357	H 16 15 14 1.087501913240 119.81281355 180.75495968
358
359	---------------------------
360	INTERNAL COORDINATES (A.U.)
361	---------------------------
362	C 0 0 0 0.000000000000 0.00000000 0.00000000
363	C 1 0 0 2.627778101696 0.00000000 0.00000000
364	C 2 1 0 2.630530713171 119.98682789 0.00000000
365	C 3 2 1 2.645855020432 120.64031122 359.38284053
366	C 4 3 2 2.655313005511 119.27934039 1.33172275
367	C 1 2 3 2.629979321986 119.85613858 359.73516703
368	C 5 4 3 2.886929956712 122.15288866 178.30133754
369	C 7 5 4 2.865660386235 112.03535377 264.35113586
370	O 8 7 5 2.292828340053 123.12863524 229.98424446
371	O 8 7 5 2.471730455270 114.44520043 51.52082174
372	N 4 3 2 2.600061235267 120.42111865 178.88851421
373	C 11 4 3 2.596872291758 130.80640835 9.85305868
374	C 12 11 4 2.654319047077 122.00587690 57.90113587
375	C 13 12 11 2.635453681341 120.10823873 179.47628703
376	C 14 13 12 2.630819380515 120.32599220 359.32715178
377	C 15 14 13 2.630240726169 119.89079785 359.26459243
378	C 16 15 14 2.634031071449 120.11256129 0.64701043
379	Cl 17 16 15 3.276956588032 118.52532784 180.09036051
380	Cl 13 12 11 3.278524026867 122.11477619 2.23787339
381	H 1 2 3 2.054881097899 120.06621513 180.25043479
382	H 2 1 3 2.054638850096 120.02523878 179.63640079
383	H 3 2 1 2.054420218725 118.66797524 178.97394550
384	H 6 1 2 2.055678191777 119.26108560 180.80504230
385	H 7 5 4 2.065421766917 109.20695398 143.78481518
386	H 7 5 4 2.063476976026 111.33864989 27.02042214
387	H 10 8 7 1.840946203300 107.81215557 354.23627399
388	H 11 4 3 1.915544753235 114.35741882 204.72856377
389	H 14 13 12 2.055064323068 119.99506250 180.09070857
390	H 15 14 13 2.054718331319 120.05548444 180.10889250
391	H 16 15 14 2.055080786138 119.81281355 180.75495968
392
393	---------------------
394	BASIS SET INFORMATION
395	---------------------
396	There are 5 groups of distinct atoms
397
398	Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
399	Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
400	Group 3 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
401	Group 4 Type Cl : 14s9p3d1f contracted to 5s5p3d1f pattern {73211/51111/111/1}
402	Group 5 Type H : 5s2p1d contracted to 3s2p1d pattern {311/11/1}
403
404	Atom 0C basis set group => 1
405	Atom 1C basis set group => 1
406	Atom 2C basis set group => 1
407	Atom 3C basis set group => 1
408	Atom 4C basis set group => 1
409	Atom 5C basis set group => 1
410	Atom 6C basis set group => 1
411	Atom 7C basis set group => 1
412	Atom 8O basis set group => 2
413	Atom 9O basis set group => 2
414	Atom 10N basis set group => 3
415	Atom 11C basis set group => 1
416	Atom 12C basis set group => 1
417	Atom 13C basis set group => 1
418	Atom 14C basis set group => 1
419	Atom 15C basis set group => 1
420	Atom 16C basis set group => 1
421	Atom 17Cl basis set group => 4
422	Atom 18Cl basis set group => 4
423	Atom 19H basis set group => 5
424	Atom 20H basis set group => 5
425	Atom 21H basis set group => 5
426	Atom 22H basis set group => 5
427	Atom 23H basis set group => 5
428	Atom 24H basis set group => 5
429	Atom 25H basis set group => 5
430	Atom 26H basis set group => 5
431	Atom 27H basis set group => 5
432	Atom 28H basis set group => 5
433	Atom 29H basis set group => 5
434	---------------------------------
435	AUXILIARY/J BASIS SET INFORMATION
436	---------------------------------
437	There are 5 groups of distinct atoms
438
439	Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
440	Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
441	Group 3 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
442	Group 4 Type Cl : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1}
443	Group 5 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
444
445	Atom 0C basis set group => 1
446	Atom 1C basis set group => 1
447	Atom 2C basis set group => 1
448	Atom 3C basis set group => 1
449	Atom 4C basis set group => 1
450	Atom 5C basis set group => 1
451	Atom 6C basis set group => 1
452	Atom 7C basis set group => 1
453	Atom 8O basis set group => 2
454	Atom 9O basis set group => 2
455	Atom 10N basis set group => 3
456	Atom 11C basis set group => 1
457	Atom 12C basis set group => 1
458	Atom 13C basis set group => 1
459	Atom 14C basis set group => 1
460	Atom 15C basis set group => 1
461	Atom 16C basis set group => 1
462	Atom 17Cl basis set group => 4
463	Atom 18Cl basis set group => 4
464	Atom 19H basis set group => 5
465	Atom 20H basis set group => 5
466	Atom 21H basis set group => 5
467	Atom 22H basis set group => 5
468	Atom 23H basis set group => 5
469	Atom 24H basis set group => 5
470	Atom 25H basis set group => 5
471	Atom 26H basis set group => 5
472	Atom 27H basis set group => 5
473	Atom 28H basis set group => 5
474	Atom 29H basis set group => 5
475	------------------------------------------------------------------------------
476	ORCA STARTUP CALCULATIONS
477	-- RI-GTO INTEGRALS CHOSEN --
478	------------------------------------------------------------------------------
479	------------------------------------------------------------------------------
480	___
481	/ \ - P O W E R E D B Y -
482	/ \
483	\| \| \| _ _ __ _____ __ __
484	\| \| \| \| \| \| \| / \ \| _ \ \| \| / \|
485	\ \/ \| \| \| \| / \ \| \| \| \| \| \| / /
486	/ \ \ \| \|__\| \| / /\ \ \| \|_\| \| \| \|/ /
487	\| \| \| \| __ \| / /__\ \ \| / \| \
488	\| \| \| \| \| \| \| \| __ \| \| \ \| \|\ \
489	\ / \| \| \| \| \| \| \| \| \| \|\ \ \| \| \ \
490	\___/ \|_\| \|_\| \|__\| \|__\| \|_\| \__\ \|__\| \__/
491
492	- O R C A' S B I G F R I E N D -
493	&
494	- I N T E G R A L F E E D E R -
495
496	v1 FN, 2020, v2 2021, v3 2022-2024
497	------------------------------------------------------------------------------
498
499
500	----------------------
501	SHARK INTEGRAL PACKAGE
502	----------------------
503
504	Number of atoms ... 30
505	Number of basis functions ... 765
506	Number of shells ... 281
507	Maximum angular momentum ... 3
508	Integral batch strategy ... SHARK/LIBINT Hybrid
509	RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
510	Printlevel ... 1
511	Contraction scheme used ... SEGMENTED contraction
512	Prescreening option ... SCHWARTZ
513	Thresh ... 1.000e-10
514	Tcut ... 1.000e-11
515	Tpresel ... 1.000e-11
516	Coulomb Range Separation ... NOT USED
517	Exchange Range Separation ... NOT USED
518	Multipole approximations ... NOT USED
519	Finite Nucleus Model ... NOT USED
520	CABS basis ... NOT available
521	Auxiliary Coulomb fitting basis ... AVAILABLE
522	# of basis functions in Aux-J ... 1056
523	# of shells in Aux-J ... 344
524	Maximum angular momentum in Aux-J ... 4
525	Auxiliary J/K fitting basis ... NOT available
526	Auxiliary Correlation fitting basis ... NOT available
527	Auxiliary 'external' fitting basis ... NOT available
528
529	Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 281
530	Check shell pair data ... done ( 0.0 sec)
531	Shell pair information
532	Shell pair cut-off parameter TPreSel ... 1.0e-11
533	Total number of shell pairs ... 39621
534	Shell pairs after pre-screening ... 28352
535	Total number of primitive shell pairs ... 116880
536	Primitive shell pairs kept ... 57002
537	la=0 lb=0: 5795 shell pairs
538	la=1 lb=0: 7915 shell pairs
539	la=1 lb=1: 2740 shell pairs
540	la=2 lb=0: 4415 shell pairs
541	la=2 lb=1: 3068 shell pairs
542	la=2 lb=2: 871 shell pairs
543	la=3 lb=0: 1641 shell pairs
544	la=3 lb=1: 1144 shell pairs
545	la=3 lb=2: 632 shell pairs
546	la=3 lb=3: 131 shell pairs
547
548	Calculating one electron integrals ... done ( 0.2 sec)
549	Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
550	Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1653.251755036627 Eh
551
552	Diagonalization of the overlap matrix:
553	Smallest eigenvalue ... 6.015e-06
554	Time for diagonalization ... 0.074 sec
555	Threshold for overlap eigenvalues ... 1.000e-07
556	Number of eigenvalues below threshold ... 0
557	Time for construction of square roots ... 0.034 sec
558	Total time needed ... 0.113 sec
559
560	-------------------
561	DFT GRID GENERATION
562	-------------------
563
564	General Integration Accuracy IntAcc ... 4.388
565	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
566	Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
567	Angular grid pruning method GridPruning ... 4 (adaptive)
568	Weight generation scheme WeightScheme... mBecke (2022)
569	Basis function cutoff BFCut ... 1.0000e-10
570	Integration weight cutoff WCut ... 1.0000e-14
571	Partially contracted basis set ... off
572	Rotationally invariant grid construction ... off
573	Angular grids for H and He will be reduced by one unit
574
575	Total number of grid points ... 151285
576	Total number of batches ... 2381
577	Average number of points per batch ... 63
578	Average number of grid points per atom ... 5043
579
580	--------------------
581	COSX GRID GENERATION
582	--------------------
583
584	GRIDX 1
585	-------
586	General Integration Accuracy IntAcc ... 3.816
587	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
588	Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
589	Angular grid pruning method GridPruning ... 4 (adaptive)
590	Weight generation scheme WeightScheme... mBecke (2022)
591	Basis function cutoff BFCut ... 1.0000e-10
592	Integration weight cutoff WCut ... 1.0000e-14
593	Partially contracted basis set ... on
594	Rotationally invariant grid construction ... off
595	Angular grids for H and He will be reduced by one unit
596
597	Total number of grid points ... 21205
598	Total number of batches ... 181
599	Average number of points per batch ... 117
600	Average number of grid points per atom ... 707
601	UseSFitting ... on
602
603	GRIDX 2
604	-------
605	General Integration Accuracy IntAcc ... 4.020
606	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
607	Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
608	Angular grid pruning method GridPruning ... 4 (adaptive)
609	Weight generation scheme WeightScheme... mBecke (2022)
610	Basis function cutoff BFCut ... 1.0000e-10
611	Integration weight cutoff WCut ... 1.0000e-14
612	Partially contracted basis set ... on
613	Rotationally invariant grid construction ... off
614	Angular grids for H and He will be reduced by one unit
615
616	Total number of grid points ... 41967
617	Total number of batches ... 345
618	Average number of points per batch ... 121
619	Average number of grid points per atom ... 1399
620	UseSFitting ... on
621
622	GRIDX 3
623	-------
624	General Integration Accuracy IntAcc ... 4.338
625	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
626	Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
627	Angular grid pruning method GridPruning ... 4 (adaptive)
628	Weight generation scheme WeightScheme... mBecke (2022)
629	Basis function cutoff BFCut ... 1.0000e-10
630	Integration weight cutoff WCut ... 1.0000e-14
631	Partially contracted basis set ... on
632	Rotationally invariant grid construction ... off
633	Angular grids for H and He will be reduced by one unit
634
635	Total number of grid points ... 93182
636	Total number of batches ... 743
637	Average number of points per batch ... 125
638	Average number of grid points per atom ... 3106
639	UseSFitting ... on
640	Initializing property integral containers ... done ( 0.0 sec)
641
642	SHARK setup successfully completed in 8.0 seconds
643
644	Maximum memory used throughout the entire STARTUP-calculation: 125.0 MB
645	-------------------------------------------------------------------------------
646	ORCA GUESS
647	Start orbitals & Density for SCF / CASSCF
648	-------------------------------------------------------------------------------
649
650	------------
651	SCF SETTINGS
652	------------
653	Hamiltonian:
654	Density Functional Method .... DFT(GTOs)
655	Exchange Functional Exchange .... B88
656	X-Alpha parameter XAlpha .... 0.666667
657	Becke's b parameter XBeta .... 0.004200
658	Correlation Functional Correlation .... LYP
659	LDA part of GGA corr. LDAOpt .... VWN-5
660	Gradients option PostSCFGGA .... off
661	Hybrid DFT is turned on
662	Fraction HF Exchange ScalHFX .... 0.200000
663	Scaling of DF-GGA-X ScalDFX .... 0.720000
664	Scaling of DF-GGA-C ScalDFC .... 0.810000
665	Scaling of DF-LDA-C ScalLDAC .... 1.000000
666	Perturbative correction .... 0.000000
667	NL short-range parameter .... 4.800000
668	RI-approximation to the Coulomb term is turned on
669	Number of AuxJ basis functions .... 1056
670	RIJ-COSX (HFX calculated with COS-X)).... on
671
672
673	General Settings:
674	Integral files IntName .... VCD
675	Hartree-Fock type HFTyp .... RHF
676	Total Charge Charge .... 0
677	Multiplicity Mult .... 1
678	Number of Electrons NEL .... 152
679	Basis Dimension Dim .... 765
680	Nuclear Repulsion ENuc .... 1653.2517550366 Eh
681
682	Convergence Acceleration:
683	AO-DIIS CNVDIIS .... on
684	Start iteration DIISMaxIt .... 12
685	Startup error DIISStart .... 0.200000
686	# of expansion vecs DIISMaxEq .... 5
687	Bias factor DIISBfac .... 1.050
688	Max. coefficient DIISMaxC .... 10.000
689	MO-DIIS CNVKDIIS .... off
690	Trust-Rad. Augm. Hess. CNVTRAH .... auto
691	Auto Start mean grad. ratio tolernc. .... 1.125000
692	Auto Start start iteration .... 50
693	Auto Start num. interpolation iter. .... 10
694	Max. Number of Micro iterations .... 24
695	Max. Number of Macro iterations .... Maxiter - #DIIS iter
696	Number of Davidson start vectors .... 2
697	Converg. threshold (grad. norm) .... 5.000e-05
698	Grad. Scal. Fac. for Micro threshold .... 0.100
699	Minimum threshold for Micro iter. .... 1.000e-02
700	NR start threshold (gradient norm) .... 1.000e-04
701	Initial trust radius .... 0.400
702	Minimum AH scaling param. (alpha) .... 1.000
703	Maximum AH scaling param. (alpha) .... 1000.000
704	Quad. conv. algorithm .... NR
705	White noise on init. David. guess .... on
706	Maximum white noise .... 0.010
707	Pseudo random numbers .... off
708	Inactive MOs .... canonical
709	Orbital update algorithm .... Taylor
710	Preconditioner .... Diag
711	Full preconditioner red. dimension .... 250
712	SOSCF CNVSOSCF .... on
713	Start iteration SOSCFMaxIt .... 150
714	Startup grad/error SOSCFStart .... 0.003300
715	Hessian update SOSCFHessUp .... L-BFGS
716	Level Shifting CNVShift .... on
717	Level shift para. LevelShift .... 0.2500
718	Turn off err/grad. ShiftErr .... 0.0010
719	Zerner damping CNVZerner .... off
720	Static damping CNVDamp .... on
721	Fraction old density DampFac .... 0.7000
722	Max. Damping (<1) DampMax .... 0.9800
723	Min. Damping (>=0) DampMin .... 0.0000
724	Turn off err/grad. DampErr .... 0.1000
725
726	SCF Procedure:
727	Maximum # iterations MaxIter .... 125
728	SCF integral mode SCFMode .... Direct
729	Integral package .... SHARK and LIBINT hybrid scheme
730	Reset frequency DirectResetFreq .... 20
731	Integral Threshold Thresh .... 1.000e-10 Eh
732	Primitive CutOff TCut .... 1.000e-11 Eh
733
734	Convergence Tolerance:
735	Convergence Check Mode ConvCheckMode .... Total+1el-Energy
736	Convergence forced ConvForced .... 0
737	Energy Change TolE .... 1.000e-06 Eh
738	1-El. energy change .... 1.000e-03 Eh
739	Orbital Gradient TolG .... 5.000e-05
740	Orbital Rotation angle TolX .... 5.000e-05
741	DIIS Error TolErr .... 1.000e-06
742
743	------------------------------
744	INITIAL GUESS: MODEL POTENTIAL
745	------------------------------
746	Loading Hartree-Fock densities ... done
747	Calculating cut-offs ... done
748	Initializing the effective Hamiltonian ... done
749	Setting up the integral package (SHARK) ... done
750	Starting the Coulomb interaction ... done ( 2.5 sec)
751	Making the grid ... done ( 0.7 sec)
752	Mapping shells ... done
753	Starting the XC term evaluation ... done ( 2.9 sec)
754	promolecular density results
755	# of electrons = 151.996269687
756	EX = -153.376571452
757	EC = -5.470957875
758	EX+EC = -158.847529327
759	Transforming the Hamiltonian ... done ( 0.0 sec)
760	Diagonalizing the Hamiltonian ... done ( 0.1 sec)
761	Back transforming the eigenvectors ... done ( 0.0 sec)
762	Now organizing SCF variables ... done
763	------------------
764	INITIAL GUESS DONE ( 6.2 sec)
765	------------------
766	** ENERGY FILE WAS UPDATED (VCD.en.tmp) **
767	Finished Guess after 6.6 sec
768	Maximum memory used throughout the entire GUESS-calculation: 98.7 MB
769
770	-------------------------------------------------------------------------------------------
771	ORCA LEAN-SCF
772	memory conserving SCF solver
773	-------------------------------------------------------------------------------------------
774
775	----------------------------------------D-I-I-S--------------------------------------------
776	Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
777	-------------------------------------------------------------------------------------------
778	* Starting incremental Fock matrix formation *
779	1 -1664.9865462034965731 0.00e+00 1.47e-03 2.89e-01 3.02e-01 0.700 69.2
780	2 -1665.2252545582502989 -2.39e-01 1.15e-03 2.44e-01 1.04e-01 0.700 34.2
781	*Turning on AO-DIIS*
782	3 -1665.3147732025975074 -8.95e-02 4.04e-04 4.60e-02 4.24e-02 0.700 33.7
783	4 -1665.3696700752791457 -5.49e-02 7.40e-04 5.48e-02 1.98e-02 0.000 30.4
784	5 -1665.4911973390355797 -1.22e-01 2.59e-04 5.52e-02 8.66e-03 0.000 31.8
785	* Initializing SOSCF *
786	---------------------------------------S-O-S-C-F--------------------------------------
787	Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
788	--------------------------------------------------------------------------------------
789	6 -1665.4919623632820276 -7.65e-04 9.15e-05 1.37e-02 1.77e-03 27.8
790	* Restarting incremental Fock matrix formation *
791	7 -1665.4919647535532476 -2.39e-06 8.58e-05 1.58e-02 5.82e-04 67.3
792	8 -1665.4919412996821393 2.35e-05 2.26e-05 3.88e-03 1.42e-03 43.8
793	9 -1665.4919773506292131 -3.61e-05 1.19e-05 1.41e-03 4.91e-05 38.2
794	10 -1665.4919771549368761 1.96e-07 5.22e-06 5.38e-04 7.58e-05 33.0
795	** Energy Check signals convergence **
796
797	*****************************************************
798	* SUCCESS *
799	* SCF CONVERGED AFTER 10 CYCLES *
800	*****************************************************
801
802	Recomputing exchange energy using gridx3 ... done ( 117.593 sec)
803	Old exchange energy : -30.955690722 Eh
804	New exchange energy : -30.955695833 Eh
805	Exchange energy change after final integration : -0.000005111 Eh
806	Total energy after final integration : -1665.491982266 Eh
807	** ENERGY FILE WAS UPDATED (VCD.en.tmp) **
808
809	----------------
810	TOTAL SCF ENERGY
811	----------------
812
813	Total Energy : -1665.49198226620479 Eh -45320.34088 eV
814
815	Components:
816	Nuclear Repulsion : 1653.25175503662672 Eh 44987.26736 eV
817	Electronic Energy : -3318.74373219156359 Eh -90307.60810 eV
818	One Electron Energy: -5569.54169752461621 Eh -151554.93449 eV
819	Two Electron Energy: 2250.79796533305262 Eh 61247.32639 eV
820
821	Virial components:
822	Potential Energy : -3326.59898323046946 Eh -90521.36035 eV
823	Kinetic Energy : 1661.10700096426467 Eh 45201.01947 eV
824	Virial Ratio : 2.00263979460648
825
826	DFT components:
827	N(Alpha) : 76.000133850708 electrons
828	N(Beta) : 76.000133850708 electrons
829	N(Total) : 152.000267701416 electrons
830	E(X) : -123.000792802052 Eh
831	E(C) : -6.428630468812 Eh
832	E(XC) : -129.429423270865 Eh
833
834	---------------
835	SCF CONVERGENCE
836	---------------
837
838	Last Energy change ... -1.9569e-07 Tolerance : 1.0000e-06
839	Last MAX-Density change ... 5.3845e-04 Tolerance : 1.0000e-05
840	Last RMS-Density change ... 5.2189e-06 Tolerance : 1.0000e-06
841	Last DIIS Error ... 1.7739e-03 Tolerance : 1.0000e-06
842	Last Orbital Gradient ... 7.5751e-05 Tolerance : 5.0000e-05
843	Last Orbital Rotation ... 1.6300e-04 Tolerance : 5.0000e-05
844
845
846	----------------
847	ORBITAL ENERGIES
848	----------------
849
850	NO OCC E(Eh) E(eV)
851	0 2.0000 -101.553232 -2763.4039
852	1 2.0000 -101.543279 -2763.1331
853	2 2.0000 -19.183664 -522.0140
854	3 2.0000 -19.105774 -519.8945
855	4 2.0000 -14.366171 -390.9234
856	5 2.0000 -10.302980 -280.3583
857	6 2.0000 -10.260068 -279.1906
858	7 2.0000 -10.259086 -279.1639
859	8 2.0000 -10.255918 -279.0777
860	9 2.0000 -10.236370 -278.5458
861	10 2.0000 -10.208138 -277.7776
862	11 2.0000 -10.207155 -277.7508
863	12 2.0000 -10.204626 -277.6820
864	13 2.0000 -10.201006 -277.5835
865	14 2.0000 -10.199804 -277.5508
866	15 2.0000 -10.186331 -277.1842
867	16 2.0000 -10.184582 -277.1366
868	17 2.0000 -10.183209 -277.0992
869	18 2.0000 -10.176813 -276.9252
870	19 2.0000 -9.485196 -258.1053
871	20 2.0000 -9.475240 -257.8344
872	21 2.0000 -7.246658 -197.1916
873	22 2.0000 -7.238301 -196.9642
874	23 2.0000 -7.238035 -196.9569
875	24 2.0000 -7.236905 -196.9262
876	25 2.0000 -7.228390 -196.6945
877	26 2.0000 -7.227804 -196.6785
878	27 2.0000 -1.123829 -30.5810
879	28 2.0000 -1.019937 -27.7539
880	29 2.0000 -0.997702 -27.1489
881	30 2.0000 -0.917276 -24.9604
882	31 2.0000 -0.896543 -24.3962
883	32 2.0000 -0.865864 -23.5614
884	33 2.0000 -0.845006 -22.9938
885	34 2.0000 -0.801038 -21.7974
886	35 2.0000 -0.781046 -21.2534
887	36 2.0000 -0.751389 -20.4463
888	37 2.0000 -0.741101 -20.1664
889	38 2.0000 -0.720326 -19.6011
890	39 2.0000 -0.656419 -17.8621
891	40 2.0000 -0.642944 -17.4954
892	41 2.0000 -0.631567 -17.1858
893	42 2.0000 -0.613543 -16.6954
894	43 2.0000 -0.605308 -16.4713
895	44 2.0000 -0.562164 -15.2972
896	45 2.0000 -0.557386 -15.1673
897	46 2.0000 -0.530778 -14.4432
898	47 2.0000 -0.516214 -14.0469
899	48 2.0000 -0.512899 -13.9567
900	49 2.0000 -0.494751 -13.4629
901	50 2.0000 -0.480479 -13.0745
902	51 2.0000 -0.470311 -12.7978
903	52 2.0000 -0.461836 -12.5672
904	53 2.0000 -0.457647 -12.4532
905	54 2.0000 -0.454439 -12.3659
906	55 2.0000 -0.450798 -12.2668
907	56 2.0000 -0.432646 -11.7729
908	57 2.0000 -0.417760 -11.3678
909	58 2.0000 -0.411642 -11.2013
910	59 2.0000 -0.409619 -11.1463
911	60 2.0000 -0.409387 -11.1400
912	61 2.0000 -0.393802 -10.7159
913	62 2.0000 -0.387962 -10.5570
914	63 2.0000 -0.384488 -10.4625
915	64 2.0000 -0.365741 -9.9523
916	65 2.0000 -0.360662 -9.8141
917	66 2.0000 -0.344429 -9.3724
918	67 2.0000 -0.342255 -9.3132
919	68 2.0000 -0.339473 -9.2375
920	69 2.0000 -0.330232 -8.9861
921	70 2.0000 -0.323586 -8.8052
922	71 2.0000 -0.284956 -7.7540
923	72 2.0000 -0.277210 -7.5433
924	73 2.0000 -0.266946 -7.2640
925	74 2.0000 -0.257980 -7.0200
926	75 2.0000 -0.222249 -6.0477
927	76 0.0000 -0.048901 -1.3307
928	77 0.0000 -0.046864 -1.2752
929	78 0.0000 -0.029533 -0.8036
930	79 0.0000 -0.009693 -0.2637
931	80 0.0000 -0.009112 -0.2480
932	81 0.0000 0.009264 0.2521
933	82 0.0000 0.019824 0.5394
934	83 0.0000 0.034724 0.9449
935	84 0.0000 0.047201 1.2844
936	85 0.0000 0.052528 1.4294
937	86 0.0000 0.062302 1.6953
938	*Only the first 10 virtual orbitals were printed.
939
940	********************************
941	* MULLIKEN POPULATION ANALYSIS *
942	********************************
943
944	-----------------------
945	MULLIKEN ATOMIC CHARGES
946	-----------------------
947	0 C : -0.156728
948	1 C : -0.125533
949	2 C : -0.164237
950	3 C : 0.123503
951	4 C : -0.096544
952	5 C : -0.112829
953	6 C : -0.201965
954	7 C : 0.277538
955	8 O : -0.304275
956	9 O : -0.203751
957	10 N : -0.147147
958	11 C : 0.225204
959	12 C : -0.031936
960	13 C : -0.097825
961	14 C : -0.158418
962	15 C : -0.102756
963	16 C : -0.050910
964	17 Cl: -0.080349
965	18 Cl: -0.075035
966	19 H : 0.131733
967	20 H : 0.135489
968	21 H : 0.140115
969	22 H : 0.141084
970	23 H : 0.106555
971	24 H : 0.103474
972	25 H : 0.208313
973	26 H : 0.101321
974	27 H : 0.137309
975	28 H : 0.141012
976	29 H : 0.137589
977	Sum of atomic charges: -0.0000000
978
979	--------------------------------
980	MULLIKEN REDUCED ORBITAL CHARGES
981	--------------------------------
982	0 C s : 3.204330 s : 3.204330
983	pz : 0.965333 p : 2.845250
984	px : 0.916791
985	py : 0.963126
986	dz2 : 0.013485 d : 0.099724
987	dxz : 0.012383
988	dyz : 0.016559
989	dx2y2 : 0.025122
990	dxy : 0.032175
991	f0 : 0.000552 f : 0.007424
992	f+1 : 0.001489
993	f-1 : 0.000643
994	f+2 : 0.000816
995	f-2 : 0.001111
996	f+3 : 0.001039
997	f-3 : 0.001774
998
999	1 C s : 3.195959 s : 3.195959
1000	pz : 0.959813 p : 2.820358
1001	px : 0.980691
1002	py : 0.879854
1003	dz2 : 0.006373 d : 0.101698
1004	dxz : 0.013796
1005	dyz : 0.024599
1006	dx2y2 : 0.036287
1007	dxy : 0.020644
1008	f0 : 0.000860 f : 0.007517
1009	f+1 : 0.000578
1010	f-1 : 0.000957
1011	f+2 : 0.001037
1012	f-2 : 0.001023
1013	f+3 : 0.000973
1014	f-3 : 0.002089
1015
1016	2 C s : 3.186341 s : 3.186341
1017	pz : 0.947172 p : 2.877220
1018	px : 0.930263
1019	py : 0.999785
1020	dz2 : 0.013755 d : 0.092990
1021	dxz : 0.012253
1022	dyz : 0.015636
1023	dx2y2 : 0.024883
1024	dxy : 0.026463
1025	f0 : 0.000660 f : 0.007685
1026	f+1 : 0.001532
1027	f-1 : 0.000564
1028	f+2 : 0.000849
1029	f-2 : 0.001222
1030	f+3 : 0.001076
1031	f-3 : 0.001783
1032
1033	3 C s : 3.104917 s : 3.104917
1034	pz : 0.856655 p : 2.598299
1035	px : 1.007644
1036	py : 0.733999
1037	dz2 : 0.020614 d : 0.159838
1038	dxz : 0.023160
1039	dyz : 0.040254
1040	dx2y2 : 0.038134
1041	dxy : 0.037676
1042	f0 : 0.001259 f : 0.013443
1043	f+1 : 0.001768
1044	f-1 : 0.001666
1045	f+2 : 0.001427
1046	f-2 : 0.002158
1047	f+3 : 0.001960
1048	f-3 : 0.003205
1049
1050	4 C s : 3.313148 s : 3.313148
1051	pz : 0.934648 p : 2.649474
1052	px : 0.865550
1053	py : 0.849277
1054	dz2 : 0.013151 d : 0.124384
1055	dxz : 0.017336
1056	dyz : 0.029789
1057	dx2y2 : 0.031508
1058	dxy : 0.032600
1059	f0 : 0.000949 f : 0.009538
1060	f+1 : 0.001135
1061	f-1 : 0.000983
1062	f+2 : 0.001312
1063	f-2 : 0.001300
1064	f+3 : 0.001422
1065	f-3 : 0.002437
1066
1067	5 C s : 3.154061 s : 3.154061
1068	pz : 0.952251 p : 2.851113
1069	px : 0.942008
1070	py : 0.956854
1071	dz2 : 0.014388 d : 0.099996
1072	dxz : 0.011526
1073	dyz : 0.017674
1074	dx2y2 : 0.021780
1075	dxy : 0.034629
1076	f0 : 0.000627 f : 0.007659
1077	f+1 : 0.001496
1078	f-1 : 0.000626
1079	f+2 : 0.000869
1080	f-2 : 0.001139
1081	f+3 : 0.001099
1082	f-3 : 0.001803
1083
1084	6 C s : 3.258566 s : 3.258566
1085	pz : 0.942828 p : 2.856988
1086	px : 0.851885
1087	py : 1.062274
1088	dz2 : 0.011657 d : 0.081028
1089	dxz : 0.018039
1090	dyz : 0.018305
1091	dx2y2 : 0.020243
1092	dxy : 0.012784
1093	f0 : 0.000316 f : 0.005383
1094	f+1 : 0.001262
1095	f-1 : 0.000174
1096	f+2 : 0.001627
1097	f-2 : 0.000756
1098	f+3 : 0.000513
1099	f-3 : 0.000735
1100
1101	7 C s : 3.079449 s : 3.079449
1102	pz : 0.782170 p : 2.360502
1103	px : 0.853228
1104	py : 0.725103
1105	dz2 : 0.044410 d : 0.257181
1106	dxz : 0.057231
1107	dyz : 0.050570
1108	dx2y2 : 0.069237
1109	dxy : 0.035733
1110	f0 : 0.004138 f : 0.025330
1111	f+1 : 0.002450
1112	f-1 : 0.003120
1113	f+2 : 0.002014
1114	f-2 : 0.005914
1115	f+3 : 0.004146
1116	f-3 : 0.003549
1117
1118	8 O s : 3.798463 s : 3.798463
1119	pz : 1.650953 p : 4.474006
1120	px : 1.429872
1121	py : 1.393181
1122	dz2 : 0.002854 d : 0.030000
1123	dxz : 0.004887
1124	dyz : 0.004377
1125	dx2y2 : 0.010090
1126	dxy : 0.007792
1127	f0 : 0.000239 f : 0.001806
1128	f+1 : 0.000156
1129	f-1 : 0.000153
1130	f+2 : 0.000039
1131	f-2 : 0.000343
1132	f+3 : 0.000463
1133	f-3 : 0.000414
1134
1135	9 O s : 3.741677 s : 3.741677
1136	pz : 1.551989 p : 4.432284
1137	px : 1.451813
1138	py : 1.428482
1139	dz2 : 0.007837 d : 0.028473
1140	dxz : 0.004585
1141	dyz : 0.007146
1142	dx2y2 : 0.003823
1143	dxy : 0.005081
1144	f0 : 0.000182 f : 0.001317
1145	f+1 : 0.000049
1146	f-1 : 0.000394
1147	f+2 : 0.000262
1148	f-2 : 0.000250
1149	f+3 : 0.000066
1150	f-3 : 0.000114
1151
1152	10 N s : 3.434752 s : 3.434752
1153	pz : 1.628913 p : 3.646978
1154	px : 1.050854
1155	py : 0.967210
1156	dz2 : 0.005957 d : 0.061542
1157	dxz : 0.003595
1158	dyz : 0.017208
1159	dx2y2 : 0.018943
1160	dxy : 0.015839
1161	f0 : 0.000645 f : 0.003876
1162	f+1 : 0.000354
1163	f-1 : 0.000696
1164	f+2 : 0.000352
1165	f-2 : 0.000341
1166	f+3 : 0.000629
1167	f-3 : 0.000859
1168
1169	11 C s : 3.081077 s : 3.081077
1170	pz : 0.880574 p : 2.505157
1171	px : 0.899335
1172	py : 0.725248
1173	dz2 : 0.021872 d : 0.174638
1174	dxz : 0.026030
1175	dyz : 0.053905
1176	dx2y2 : 0.038447
1177	dxy : 0.034384
1178	f0 : 0.001381 f : 0.013924
1179	f+1 : 0.001985
1180	f-1 : 0.001623
1181	f+2 : 0.002427
1182	f-2 : 0.001706
1183	f+3 : 0.002322
1184	f-3 : 0.002480
1185
1186	12 C s : 3.264688 s : 3.264688
1187	pz : 0.901053 p : 2.600486
1188	px : 0.855173
1189	py : 0.844260
1190	dz2 : 0.026922 d : 0.156226
1191	dxz : 0.021238
1192	dyz : 0.032955
1193	dx2y2 : 0.038040
1194	dxy : 0.037071
1195	f0 : 0.001002 f : 0.010536
1196	f+1 : 0.001750
1197	f-1 : 0.001020
1198	f+2 : 0.001710
1199	f-2 : 0.001662
1200	f+3 : 0.001711
1201	f-3 : 0.001680
1202
1203	13 C s : 3.163658 s : 3.163658
1204	pz : 0.962933 p : 2.829012
1205	px : 0.967222
1206	py : 0.898856
1207	dz2 : 0.012100 d : 0.097397
1208	dxz : 0.013218
1209	dyz : 0.021920
1210	dx2y2 : 0.030624
1211	dxy : 0.019534
1212	f0 : 0.000898 f : 0.007758
1213	f+1 : 0.000741
1214	f-1 : 0.000985
1215	f+2 : 0.001521
1216	f-2 : 0.000870
1217	f+3 : 0.001107
1218	f-3 : 0.001635
1219
1220	14 C s : 3.223239 s : 3.223239
1221	pz : 0.931667 p : 2.826827
1222	px : 0.907440
1223	py : 0.987720
1224	dz2 : 0.021236 d : 0.100983
1225	dxz : 0.015037
1226	dyz : 0.011496
1227	dx2y2 : 0.029633
1228	dxy : 0.023580
1229	f0 : 0.000361 f : 0.007370
1230	f+1 : 0.001551
1231	f-1 : 0.001019
1232	f+2 : 0.001163
1233	f-2 : 0.000953
1234	f+3 : 0.001230
1235	f-3 : 0.001093
1236
1237	15 C s : 3.165639 s : 3.165639
1238	pz : 0.967055 p : 2.832363
1239	px : 0.953332
1240	py : 0.911975
1241	dz2 : 0.010225 d : 0.096995
1242	dxz : 0.013452
1243	dyz : 0.022305
1244	dx2y2 : 0.018695
1245	dxy : 0.032318
1246	f0 : 0.000826 f : 0.007760
1247	f+1 : 0.001273
1248	f-1 : 0.000467
1249	f+2 : 0.001009
1250	f-2 : 0.001241
1251	f+3 : 0.001458
1252	f-3 : 0.001486
1253
1254	16 C s : 3.264596 s : 3.264596
1255	pz : 0.908546 p : 2.621380
1256	px : 0.840029
1257	py : 0.872805
1258	dz2 : 0.023833 d : 0.154263
1259	dxz : 0.022338
1260	dyz : 0.030316
1261	dx2y2 : 0.037797
1262	dxy : 0.039978
1263	f0 : 0.001035 f : 0.010672
1264	f+1 : 0.001578
1265	f-1 : 0.001082
1266	f+2 : 0.001936
1267	f-2 : 0.001350
1268	f+3 : 0.001604
1269	f-3 : 0.002087
1270
1271	17 Cls : 5.892087 s : 5.892087
1272	pz : 3.767564 p : 11.115781
1273	px : 3.446940
1274	py : 3.901277
1275	dz2 : 0.010459 d : 0.066729
1276	dxz : 0.020464
1277	dyz : 0.006064
1278	dx2y2 : 0.018527
1279	dxy : 0.011216
1280	f0 : 0.000613 f : 0.005752
1281	f+1 : 0.001060
1282	f-1 : 0.000117
1283	f+2 : 0.001240
1284	f-2 : 0.000905
1285	f+3 : 0.000924
1286	f-3 : 0.000893
1287
1288	18 Cls : 5.889758 s : 5.889758
1289	pz : 3.656916 p : 11.114109
1290	px : 3.745649
1291	py : 3.711543
1292	dz2 : 0.013423 d : 0.065347
1293	dxz : 0.012383
1294	dyz : 0.016711
1295	dx2y2 : 0.007053
1296	dxy : 0.015776
1297	f0 : 0.000605 f : 0.005821
1298	f+1 : 0.000686
1299	f-1 : 0.000958
1300	f+2 : 0.000675
1301	f-2 : 0.001728
1302	f+3 : 0.000604
1303	f-3 : 0.000566
1304
1305	19 H s : 0.833582 s : 0.833582
1306	pz : 0.012311 p : 0.033050
1307	px : 0.009939
1308	py : 0.010801
1309	dz2 : 0.000123 d : 0.001634
1310	dxz : 0.000174
1311	dyz : 0.000488
1312	dx2y2 : 0.000535
1313	dxy : 0.000315
1314
1315	20 H s : 0.830305 s : 0.830305
1316	pz : 0.012318 p : 0.032599
1317	px : 0.011723
1318	py : 0.008558
1319	dz2 : 0.000365 d : 0.001607
1320	dxz : 0.000206
1321	dyz : 0.000219
1322	dx2y2 : 0.000148
1323	dxy : 0.000669
1324
1325	21 H s : 0.822408 s : 0.822408
1326	pz : 0.011970 p : 0.035802
1327	px : 0.010948
1328	py : 0.012883
1329	dz2 : 0.000166 d : 0.001676
1330	dxz : 0.000197
1331	dyz : 0.000426
1332	dx2y2 : 0.000581
1333	dxy : 0.000306
1334
1335	22 H s : 0.822669 s : 0.822669
1336	pz : 0.011245 p : 0.034586
1337	px : 0.010467
1338	py : 0.012873
1339	dz2 : 0.000139 d : 0.001661
1340	dxz : 0.000185
1341	dyz : 0.000433
1342	dx2y2 : 0.000586
1343	dxy : 0.000317
1344
1345	23 H s : 0.857592 s : 0.857592
1346	pz : 0.012558 p : 0.033901
1347	px : 0.009990
1348	py : 0.011353
1349	dz2 : 0.000571 d : 0.001952
1350	dxz : 0.000443
1351	dyz : 0.000128
1352	dx2y2 : 0.000295
1353	dxy : 0.000515
1354
1355	24 H s : 0.857333 s : 0.857333
1356	pz : 0.013156 p : 0.037405
1357	px : 0.011513
1358	py : 0.012736
1359	dz2 : 0.000440 d : 0.001788
1360	dxz : 0.000358
1361	dyz : 0.000152
1362	dx2y2 : 0.000341
1363	dxy : 0.000497
1364
1365	25 H s : 0.693518 s : 0.693518
1366	pz : 0.024697 p : 0.089321
1367	px : 0.035175
1368	py : 0.029449
1369	dz2 : 0.000904 d : 0.008848
1370	dxz : 0.001827
1371	dyz : 0.000745
1372	dx2y2 : 0.002755
1373	dxy : 0.002617
1374
1375	26 H s : 0.816557 s : 0.816557
1376	pz : 0.032198 p : 0.076649
1377	px : 0.027451
1378	py : 0.017001
1379	dz2 : 0.000478 d : 0.005472
1380	dxz : 0.002161
1381	dyz : 0.000142
1382	dx2y2 : 0.001297
1383	dxy : 0.001395
1384
1385	27 H s : 0.826691 s : 0.826691
1386	pz : 0.011747 p : 0.034284
1387	px : 0.012426
1388	py : 0.010110
1389	dz2 : 0.000395 d : 0.001716
1390	dxz : 0.000249
1391	dyz : 0.000206
1392	dx2y2 : 0.000349
1393	dxy : 0.000516
1394
1395	28 H s : 0.824492 s : 0.824492
1396	pz : 0.011078 p : 0.032883
1397	px : 0.009797
1398	py : 0.012007
1399	dz2 : 0.000037 d : 0.001613
1400	dxz : 0.000087
1401	dyz : 0.000661
1402	dx2y2 : 0.000295
1403	dxy : 0.000533
1404
1405	29 H s : 0.826313 s : 0.826313
1406	pz : 0.012179 p : 0.034391
1407	px : 0.010580
1408	py : 0.011632
1409	dz2 : 0.000449 d : 0.001707
1410	dxz : 0.000235
1411	dyz : 0.000195
1412	dx2y2 : 0.000644
1413	dxy : 0.000184
1414
1415
1416
1417	*******************************
1418	* LOEWDIN POPULATION ANALYSIS *
1419	*******************************
1420
1421	----------------------
1422	LOEWDIN ATOMIC CHARGES
1423	----------------------
1424	0 C : -0.025795
1425	1 C : -0.011588
1426	2 C : -0.016920
1427	3 C : -0.161964
1428	4 C : -0.080332
1429	5 C : 0.004536
1430	6 C : -0.015519
1431	7 C : -0.465033
1432	8 O : 0.103503
1433	9 O : 0.402549
1434	10 N : 0.334433
1435	11 C : -0.204364
1436	12 C : -0.376087
1437	13 C : -0.035071
1438	14 C : -0.012393
1439	15 C : -0.034351
1440	16 C : -0.379134
1441	17 Cl: 0.430648
1442	18 Cl: 0.446409
1443	19 H : 0.018197
1444	20 H : 0.021825
1445	21 H : 0.020750
1446	22 H : 0.028485
1447	23 H : 0.045426
1448	24 H : 0.026022
1449	25 H : -0.103037
1450	26 H : -0.036977
1451	27 H : 0.025209
1452	28 H : 0.025307
1453	29 H : 0.025267
1454
1455	-------------------------------
1456	LOEWDIN REDUCED ORBITAL CHARGES
1457	-------------------------------
1458	0 C s : 2.721487 s : 2.721487
1459	pz : 0.900935 p : 2.872254
1460	px : 0.977158
1461	py : 0.994161
1462	dz2 : 0.047133 d : 0.389049
1463	dxz : 0.055031
1464	dyz : 0.056924
1465	dx2y2 : 0.108027
1466	dxy : 0.121934
1467	f0 : 0.003466 f : 0.043006
1468	f+1 : 0.004312
1469	f-1 : 0.003854
1470	f+2 : 0.005578
1471	f-2 : 0.007026
1472	f+3 : 0.007186
1473	f-3 : 0.011582
1474
1475	1 C s : 2.722945 s : 2.722945
1476	pz : 0.873356 p : 2.848061
1477	px : 0.951321
1478	py : 1.023385
1479	dz2 : 0.027424 d : 0.397269
1480	dxz : 0.042807
1481	dyz : 0.089192
1482	dx2y2 : 0.134464
1483	dxy : 0.103382
1484	f0 : 0.003747 f : 0.043312
1485	f+1 : 0.000930
1486	f-1 : 0.006648
1487	f+2 : 0.004098
1488	f-2 : 0.007294
1489	f+3 : 0.007101
1490	f-3 : 0.013495
1491
1492	2 C s : 2.716524 s : 2.716524
1493	pz : 0.910436 p : 2.877747
1494	px : 0.967445
1495	py : 0.999866
1496	dz2 : 0.046325 d : 0.379869
1497	dxz : 0.056491
1498	dyz : 0.057407
1499	dx2y2 : 0.108141
1500	dxy : 0.111506
1501	f0 : 0.003819 f : 0.042780
1502	f+1 : 0.004602
1503	f-1 : 0.003578
1504	f+2 : 0.005708
1505	f-2 : 0.006892
1506	f+3 : 0.007289
1507	f-3 : 0.010892
1508
1509	3 C s : 2.688354 s : 2.688354
1510	pz : 0.892757 p : 2.779634
1511	px : 0.979879
1512	py : 0.906998
1513	dz2 : 0.074672 d : 0.616792
1514	dxz : 0.079756
1515	dyz : 0.144410
1516	dx2y2 : 0.152134
1517	dxy : 0.165821
1518	f0 : 0.006706 f : 0.077183
1519	f+1 : 0.005064
1520	f-1 : 0.009880
1521	f+2 : 0.008305
1522	f-2 : 0.014385
1523	f+3 : 0.011623
1524	f-3 : 0.021221
1525
1526	4 C s : 2.700831 s : 2.700831
1527	pz : 0.899633 p : 2.843058
1528	px : 0.925927
1529	py : 1.017497
1530	dz2 : 0.050852 d : 0.482838
1531	dxz : 0.062253
1532	dyz : 0.095610
1533	dx2y2 : 0.139624
1534	dxy : 0.134500
1535	f0 : 0.004133 f : 0.053605
1536	f+1 : 0.004306
1537	f-1 : 0.006585
1538	f+2 : 0.005146
1539	f-2 : 0.009284
1540	f+3 : 0.008342
1541	f-3 : 0.015809
1542
1543	5 C s : 2.716891 s : 2.716891
1544	pz : 0.881867 p : 2.838968
1545	px : 0.971655
1546	py : 0.985447
1547	dz2 : 0.047928 d : 0.396299
1548	dxz : 0.056661
1549	dyz : 0.061844
1550	dx2y2 : 0.103753
1551	dxy : 0.126113
1552	f0 : 0.003637 f : 0.043305
1553	f+1 : 0.004353
1554	f-1 : 0.003761
1555	f+2 : 0.005725
1556	f-2 : 0.007100
1557	f+3 : 0.007426
1558	f-3 : 0.011302
1559
1560	6 C s : 2.693827 s : 2.693827
1561	pz : 0.969998 p : 2.911146
1562	px : 0.931341
1563	py : 1.009807
1564	dz2 : 0.041153 d : 0.369998
1565	dxz : 0.100991
1566	dyz : 0.088025
1567	dx2y2 : 0.093822
1568	dxy : 0.046008
1569	f0 : 0.005451 f : 0.040547
1570	f+1 : 0.009006
1571	f-1 : 0.002659
1572	f+2 : 0.007097
1573	f-2 : 0.004529
1574	f+3 : 0.005748
1575	f-3 : 0.006057
1576
1577	7 C s : 2.750160 s : 2.750160
1578	pz : 0.856819 p : 2.623928
1579	px : 0.922219
1580	py : 0.844891
1581	dz2 : 0.167763 d : 0.936538
1582	dxz : 0.180301
1583	dyz : 0.202183
1584	dx2y2 : 0.217843
1585	dxy : 0.168447
1586	f0 : 0.027399 f : 0.154407
1587	f+1 : 0.016178
1588	f-1 : 0.019628
1589	f+2 : 0.012099
1590	f-2 : 0.033647
1591	f+3 : 0.024593
1592	f-3 : 0.020863
1593
1594	8 O s : 3.406939 s : 3.406939
1595	pz : 1.531513 p : 4.418715
1596	px : 1.462674
1597	py : 1.424528
1598	dz2 : 0.008669 d : 0.064817
1599	dxz : 0.008525
1600	dyz : 0.008471
1601	dx2y2 : 0.014635
1602	dxy : 0.024518
1603	f0 : 0.000635 f : 0.006026
1604	f+1 : 0.000640
1605	f-1 : 0.000598
1606	f+2 : 0.000087
1607	f-2 : 0.001083
1608	f+3 : 0.001452
1609	f-3 : 0.001532
1610
1611	9 O s : 3.208715 s : 3.208715
1612	pz : 1.494548 p : 4.302369
1613	px : 1.426352
1614	py : 1.381469
1615	dz2 : 0.019952 d : 0.080192
1616	dxz : 0.008961
1617	dyz : 0.021719
1618	dx2y2 : 0.010501
1619	dxy : 0.019059
1620	f0 : 0.000688 f : 0.006175
1621	f+1 : 0.000677
1622	f-1 : 0.001392
1623	f+2 : 0.001178
1624	f-2 : 0.000974
1625	f+3 : 0.000476
1626	f-3 : 0.000789
1627
1628	10 N s : 2.828103 s : 2.828103
1629	pz : 1.359277 p : 3.576507
1630	px : 1.115032
1631	py : 1.102198
1632	dz2 : 0.016701 d : 0.244131
1633	dxz : 0.011158
1634	dyz : 0.052079
1635	dx2y2 : 0.098289
1636	dxy : 0.065903
1637	f0 : 0.001758 f : 0.016826
1638	f+1 : 0.001345
1639	f-1 : 0.002240
1640	f+2 : 0.001713
1641	f-2 : 0.002033
1642	f+3 : 0.002851
1643	f-3 : 0.004887
1644
1645	11 C s : 2.695970 s : 2.695970
1646	pz : 0.936566 p : 2.815269
1647	px : 0.987640
1648	py : 0.891064
1649	dz2 : 0.083181 d : 0.614373
1650	dxz : 0.081610
1651	dyz : 0.157065
1652	dx2y2 : 0.146785
1653	dxy : 0.145730
1654	f0 : 0.008592 f : 0.078753
1655	f+1 : 0.007787
1656	f-1 : 0.008433
1657	f+2 : 0.013703
1658	f-2 : 0.010334
1659	f+3 : 0.013907
1660	f-3 : 0.015996
1661
1662	12 C s : 2.773883 s : 2.773883
1663	pz : 0.939472 p : 2.947251
1664	px : 0.994855
1665	py : 1.012925
1666	dz2 : 0.091591 d : 0.593476
1667	dxz : 0.092229
1668	dyz : 0.127167
1669	dx2y2 : 0.135233
1670	dxy : 0.147255
1671	f0 : 0.006386 f : 0.061478
1672	f+1 : 0.007385
1673	f-1 : 0.006679
1674	f+2 : 0.010807
1675	f-2 : 0.008094
1676	f+3 : 0.010923
1677	f-3 : 0.011204
1678
1679	13 C s : 2.727645 s : 2.727645
1680	pz : 0.911484 p : 2.869029
1681	px : 0.950460
1682	py : 1.007086
1683	dz2 : 0.044769 d : 0.394761
1684	dxz : 0.049792
1685	dyz : 0.088730
1686	dx2y2 : 0.111745
1687	dxy : 0.099724
1688	f0 : 0.005260 f : 0.043636
1689	f+1 : 0.002613
1690	f-1 : 0.005289
1691	f+2 : 0.007480
1692	f-2 : 0.005371
1693	f+3 : 0.007561
1694	f-3 : 0.010062
1695
1696	14 C s : 2.722955 s : 2.722955
1697	pz : 0.911481 p : 2.856042
1698	px : 0.966792
1699	py : 0.977770
1700	dz2 : 0.069982 d : 0.390332
1701	dxz : 0.069315
1702	dyz : 0.047866
1703	dx2y2 : 0.109568
1704	dxy : 0.093601
1705	f0 : 0.003249 f : 0.043064
1706	f+1 : 0.005225
1707	f-1 : 0.005378
1708	f+2 : 0.007542
1709	f-2 : 0.006318
1710	f+3 : 0.007829
1711	f-3 : 0.007522
1712
1713	15 C s : 2.726950 s : 2.726950
1714	pz : 0.904765 p : 2.869294
1715	px : 0.974665
1716	py : 0.989865
1717	dz2 : 0.037238 d : 0.394376
1718	dxz : 0.057171
1719	dyz : 0.080381
1720	dx2y2 : 0.099040
1721	dxy : 0.120547
1722	f0 : 0.004581 f : 0.043731
1723	f+1 : 0.004788
1724	f-1 : 0.003612
1725	f+2 : 0.006703
1726	f-2 : 0.005291
1727	f+3 : 0.009628
1728	f-3 : 0.009127
1729
1730	16 C s : 2.772208 s : 2.772208
1731	pz : 0.945713 p : 2.948681
1732	px : 0.946631
1733	py : 1.056338
1734	dz2 : 0.083661 d : 0.596285
1735	dxz : 0.099691
1736	dyz : 0.107126
1737	dx2y2 : 0.154617
1738	dxy : 0.151190
1739	f0 : 0.006212 f : 0.061961
1740	f+1 : 0.007073
1741	f-1 : 0.006047
1742	f+2 : 0.010544
1743	f-2 : 0.008106
1744	f+3 : 0.011139
1745	f-3 : 0.012840
1746
1747	17 Cls : 5.541907 s : 5.541907
1748	pz : 3.702285 p : 10.908761
1749	px : 3.415563
1750	py : 3.790913
1751	dz2 : 0.016281 d : 0.106525
1752	dxz : 0.031619
1753	dyz : 0.009779
1754	dx2y2 : 0.028902
1755	dxy : 0.019945
1756	f0 : 0.001073 f : 0.012158
1757	f+1 : 0.002426
1758	f-1 : 0.000299
1759	f+2 : 0.002448
1760	f-2 : 0.001871
1761	f+3 : 0.002115
1762	f-3 : 0.001927
1763
1764	18 Cls : 5.540168 s : 5.540168
1765	pz : 3.602181 p : 10.896899
1766	px : 3.668116
1767	py : 3.626602
1768	dz2 : 0.021091 d : 0.104443
1769	dxz : 0.019284
1770	dyz : 0.026329
1771	dx2y2 : 0.013026
1772	dxy : 0.024713
1773	f0 : 0.001186 f : 0.012081
1774	f+1 : 0.001422
1775	f-1 : 0.001994
1776	f+2 : 0.001688
1777	f-2 : 0.003146
1778	f+3 : 0.001293
1779	f-3 : 0.001351
1780
1781	19 H s : 0.805625 s : 0.805625
1782	pz : 0.042886 p : 0.147737
1783	px : 0.042633
1784	py : 0.062219
1785	dz2 : 0.003174 d : 0.028440
1786	dxz : 0.002064
1787	dyz : 0.006845
1788	dx2y2 : 0.008253
1789	dxy : 0.008103
1790
1791	20 H s : 0.804593 s : 0.804593
1792	pz : 0.047697 p : 0.145321
1793	px : 0.064188
1794	py : 0.033437
1795	dz2 : 0.004522 d : 0.028261
1796	dxz : 0.008149
1797	dyz : 0.002164
1798	dx2y2 : 0.006520
1799	dxy : 0.006906
1800
1801	21 H s : 0.798403 s : 0.798403
1802	pz : 0.044318 p : 0.151722
1803	px : 0.043804
1804	py : 0.063600
1805	dz2 : 0.003422 d : 0.029125
1806	dxz : 0.002474
1807	dyz : 0.007030
1808	dx2y2 : 0.008038
1809	dxy : 0.008160
1810
1811	22 H s : 0.797714 s : 0.797714
1812	pz : 0.040803 p : 0.145224
1813	px : 0.042790
1814	py : 0.061632
1815	dz2 : 0.003232 d : 0.028577
1816	dxz : 0.002214
1817	dyz : 0.006656
1818	dx2y2 : 0.008430
1819	dxy : 0.008046
1820
1821	23 H s : 0.781580 s : 0.781580
1822	pz : 0.050342 p : 0.142778
1823	px : 0.034148
1824	py : 0.058287
1825	dz2 : 0.006937 d : 0.030216
1826	dxz : 0.004034
1827	dyz : 0.008506
1828	dx2y2 : 0.005442
1829	dxy : 0.005297
1830
1831	24 H s : 0.787579 s : 0.787579
1832	pz : 0.051439 p : 0.156058
1833	px : 0.040154
1834	py : 0.064464
1835	dz2 : 0.005956 d : 0.030341
1836	dxz : 0.003478
1837	dyz : 0.008451
1838	dx2y2 : 0.006316
1839	dxy : 0.006140
1840
1841	25 H s : 0.670422 s : 0.670422
1842	pz : 0.082212 p : 0.338857
1843	px : 0.155093
1844	py : 0.101553
1845	dz2 : 0.008334 d : 0.093758
1846	dxz : 0.021179
1847	dyz : 0.009386
1848	dx2y2 : 0.030514
1849	dxy : 0.024346
1850
1851	26 H s : 0.717992 s : 0.717992
1852	pz : 0.097714 p : 0.258387
1853	px : 0.113914
1854	py : 0.046758
1855	dz2 : 0.005421 d : 0.060598
1856	dxz : 0.023281
1857	dyz : 0.000742
1858	dx2y2 : 0.015455
1859	dxy : 0.015700
1860
1861	27 H s : 0.800074 s : 0.800074
1862	pz : 0.047161 p : 0.145940
1863	px : 0.062970
1864	py : 0.035809
1865	dz2 : 0.004744 d : 0.028776
1866	dxz : 0.007552
1867	dyz : 0.002883
1868	dx2y2 : 0.006639
1869	dxy : 0.006959
1870
1871	28 H s : 0.800187 s : 0.800187
1872	pz : 0.038574 p : 0.146113
1873	px : 0.039038
1874	py : 0.068501
1875	dz2 : 0.002857 d : 0.028394
1876	dxz : 0.000911
1877	dyz : 0.007640
1878	dx2y2 : 0.008464
1879	dxy : 0.008522
1880
1881	29 H s : 0.799842 s : 0.799842
1882	pz : 0.050302 p : 0.146148
1883	px : 0.046398
1884	py : 0.049448
1885	dz2 : 0.005328 d : 0.028743
1886	dxz : 0.004907
1887	dyz : 0.006155
1888	dx2y2 : 0.006287
1889	dxy : 0.006066
1890
1891
1892
1893	*****************************
1894	* MAYER POPULATION ANALYSIS *
1895	*****************************
1896
1897	NA - Mulliken gross atomic population
1898	ZA - Total nuclear charge
1899	QA - Mulliken gross atomic charge
1900	VA - Mayer's total valence
1901	BVA - Mayer's bonded valence
1902	FA - Mayer's free valence
1903
1904	ATOM NA ZA QA VA BVA FA
1905	0 C 6.1567 6.0000 -0.1567 3.9909 3.9909 -0.0000
1906	1 C 6.1255 6.0000 -0.1255 3.9852 3.9852 0.0000
1907	2 C 6.1642 6.0000 -0.1642 3.9735 3.9735 0.0000
1908	3 C 5.8765 6.0000 0.1235 3.7694 3.7694 -0.0000
1909	4 C 6.0965 6.0000 -0.0965 3.7665 3.7665 -0.0000
1910	5 C 6.1128 6.0000 -0.1128 3.9584 3.9584 -0.0000
1911	6 C 6.2020 6.0000 -0.2020 3.7609 3.7609 -0.0000
1912	7 C 5.7225 6.0000 0.2775 4.3363 4.3363 -0.0000
1913	8 O 8.3043 8.0000 -0.3043 2.1857 2.1857 0.0000
1914	9 O 8.2038 8.0000 -0.2038 2.1985 2.1985 -0.0000
1915	10 N 7.1471 7.0000 -0.1471 3.1632 3.1632 -0.0000
1916	11 C 5.7748 6.0000 0.2252 3.4965 3.4965 -0.0000
1917	12 C 6.0319 6.0000 -0.0319 3.9238 3.9238 0.0000
1918	13 C 6.0978 6.0000 -0.0978 3.9768 3.9768 0.0000
1919	14 C 6.1584 6.0000 -0.1584 3.9672 3.9672 0.0000
1920	15 C 6.1028 6.0000 -0.1028 3.9403 3.9403 -0.0000
1921	16 C 6.0509 6.0000 -0.0509 3.9709 3.9709 -0.0000
1922	17 Cl 17.0803 17.0000 -0.0803 1.2820 1.2820 -0.0000
1923	18 Cl 17.0750 17.0000 -0.0750 1.2610 1.2610 -0.0000
1924	19 H 0.8683 1.0000 0.1317 0.9974 0.9974 0.0000
1925	20 H 0.8645 1.0000 0.1355 0.9954 0.9954 -0.0000
1926	21 H 0.8599 1.0000 0.1401 1.0040 1.0040 -0.0000
1927	22 H 0.8589 1.0000 0.1411 0.9981 0.9981 -0.0000
1928	23 H 0.8934 1.0000 0.1066 1.0191 1.0191 -0.0000
1929	24 H 0.8965 1.0000 0.1035 1.0044 1.0044 -0.0000
1930	25 H 0.7917 1.0000 0.2083 1.0475 1.0475 -0.0000
1931	26 H 0.8987 1.0000 0.1013 1.0782 1.0782 0.0000
1932	27 H 0.8627 1.0000 0.1373 1.0073 1.0073 0.0000
1933	28 H 0.8590 1.0000 0.1410 0.9946 0.9946 0.0000
1934	29 H 0.8624 1.0000 0.1376 1.0042 1.0042 0.0000
1935
1936	Mayer bond orders larger than 0.100000
1937	B( 0-C , 1-C ) : 1.4309 B( 0-C , 5-C ) : 1.4668 B( 0-C , 19-H ) : 0.9598
1938	B( 1-C , 2-C ) : 1.4654 B( 1-C , 20-H ) : 0.9537 B( 2-C , 3-C ) : 1.3630
1939	B( 2-C , 21-H ) : 0.9385 B( 3-C , 4-C ) : 1.2886 B( 3-C , 10-N ) : 1.0362
1940	B( 4-C , 5-C ) : 1.4192 B( 4-C , 6-C ) : 0.8783 B( 5-C , 22-H ) : 0.9486
1941	B( 6-C , 7-C ) : 0.9702 B( 6-C , 23-H ) : 0.9738 B( 6-C , 24-H ) : 0.9797
1942	B( 7-C , 8-O ) : 2.1157 B( 7-C , 9-O ) : 1.2012 B( 9-O , 25-H ) : 0.9521
1943	B( 10-N , 11-C ) : 1.0083 B( 10-N , 26-H ) : 0.9859 B( 11-C , 12-C ) : 1.2307
1944	B( 11-C , 16-C ) : 1.2541 B( 12-C , 13-C ) : 1.3999 B( 12-C , 18-Cl) : 1.0480
1945	B( 13-C , 14-C ) : 1.4241 B( 13-C , 27-H ) : 0.9550 B( 14-C , 15-C ) : 1.4191
1946	B( 14-C , 28-H ) : 0.9596 B( 15-C , 16-C ) : 1.3838 B( 15-C , 29-H ) : 0.9560
1947	B( 16-C , 17-Cl) : 1.0960
1948
1949	-------
1950	TIMINGS
1951	-------
1952
1953	Total SCF time: 0 days 0 hours 8 min 47 sec
1954
1955	Total time .... 527.545 sec
1956	Sum of individual times .... 527.584 sec (100.0%)
1957
1958	SCF preparation .... 0.382 sec ( 0.1%)
1959	Fock matrix formation .... 524.716 sec ( 99.5%)
1960	Startup .... 0.074 sec ( 0.0% of F)
1961	Split-RI-J .... 41.189 sec ( 7.8% of F)
1962	Chain of spheres X .... 425.042 sec ( 81.0% of F)
1963	XC integration .... 58.216 sec ( 11.1% of F)
1964	Basis function eval. .... 13.440 sec ( 23.1% of XC)
1965	Density eval. .... 13.021 sec ( 22.4% of XC)
1966	XC-Functional eval. .... 0.580 sec ( 1.0% of XC)
1967	XC-Potential eval. .... 30.484 sec ( 52.4% of XC)
1968	Diagonalization .... 0.000 sec ( 0.0%)
1969	Density matrix formation .... 0.182 sec ( 0.0%)
1970	Total Energy calculation .... 0.078 sec ( 0.0%)
1971	Population analysis .... 0.106 sec ( 0.0%)
1972	Orbital Transformation .... 0.291 sec ( 0.1%)
1973	Orbital Orthonormalization .... 0.000 sec ( 0.0%)
1974	DIIS solution .... 1.301 sec ( 0.2%)
1975	SOSCF solution .... 0.528 sec ( 0.1%)
1976	Finished LeanSCF after 527.6 sec
1977
1978	Maximum memory used throughout the entire LEANSCF-calculation: 140.5 MB
1979
1980	------------------------------------------------------------------------------
1981	ORCA PROPERTY INTEGRAL CALCULATIONS
1982	------------------------------------------------------------------------------
1983
1984	GBWName ... VCD.gbw
1985	Number of atoms ... 30
1986	Number of basis functions ... 765
1987	Max core memory ... 1024 MB
1988
1989	Dipole integrals ... YES
1990	Quadrupole integrals ... NO
1991	Linear momentum integrals ... NO
1992	Angular momentum integrals ... NO
1993	Higher moments length integrals ... NO
1994	Higher moments velocity integrals ... NO
1995	Kinetic energy integrals ... NO
1996	GIAO right hand sides ... YES
1997	GIAO dipole derivative integrals ... NO
1998	SOC integrals ... NO
1999	EPR diamagnetic integrals (GIAO) ... NO
2000	EPR gauge integrals ... NO
2001	Field gradient integrals ... NO ( 0 nuclei)
2002	Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei)
2003	Contact density integrals ... NO ( 0 nuclei)
2004	Nucleus-orbit integrals ... NO ( 0 nuclei)
2005	Geometric perturbations ... YES ( 30 nuclei)
2006
2007	Choice of electric origin ... Specific coordinates
2008	Position of electric origin ... ( 0.0000, 0.0000, 0.0000)
2009	Choice of magnetic origin ... GIAO
2010	Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
2011
2012	Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec)
2013
2014	Calculating integrals ... GIAO Right Hand Sides
2015	-> RIJCOSX used in SCF. Same chosen for GIAO calculation.
2016	One-electron GIAO integrals (SHARK) ... done ( 0.4 sec)
2017	Calculating G(B)[P] ... (RI-J: SHARK-ok) (COSX-ok) (add-J+K:ok) => dG/dB done (126.7 sec)
2018	DFT XC-terms ... done ( 70.7 sec)
2019	Extracting occupied and virtual blocks ...
2020	Operator 0 NO= 76 NV= 689
2021	Transforming and RHS contribution ... done
2022	Adding eps_i * S(B)_ai terms ... done
2023	Projecting overlap derivatives ... done ( 0.1 sec)
2024	Building G[dS/dB_ij] (COSX) ... done ( 22.8 sec)
2025	Transforming to MO basis ... done
2026	Summing G[dS/dB_ij] into RHS contribs. ... done
2027	GIAO Right hand sides done (220.9 sec)
2028
2029	Calculating integrals ... Geometrical perturbation right hand sides
2030
2031	-----------------------
2032	GEOMETRIC PERTURBATIONS (30 nuclei)
2033	-----------------------
2034
2035	MaxCore ... 1024 MB
2036	Number of batches ... 2
2037
2038	BATCH 0: Atoms 0 - 18 ( 57 perturbations)
2039	=> H(core) and overlap derivative integrals ... done ( 2.6 sec)
2040	=> Making and storing internal U-coefficients ... done ( 0.8 sec)
2041	=> RI-J derivative integrals ... done ( 68.9 sec)
2042	=> RI-J response operators ... done ( 14.7 sec)
2043	=> Chain of spheres derivative integrals ... done ( 289.9 sec)
2044	=> Chain of spheres response operator ... done ( 538.8 sec)
2045	=> XC derivative integrals ...

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