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Ticket #16132: C3H6O-right.out

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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 = C3H6O.inp
175	\| 1> ! FREQ B3LYP D4 def2-TZVPP CPCM(chloroform)
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 1.231429 -0.226472 -0.084960
190
191	\| 9> C -0.061893 0.507641 0.134338
192
193	\| 10> C -1.358912 -0.147897 0.084831
194
195	\| 11> O -0.902881 0.641038 -0.969176
196
197	\| 12> H 1.070541 -1.118875 -0.689778
198
199	\| 13> H 1.672013 -0.522768 0.869009
200
201	\| 14> H 1.946503 0.413187 -0.605194
202
203	\| 15> H 0.017832 1.411161 0.734623
204
205	\| 16> H -1.417896 -1.212878 -0.118068
206
207	\| 17> H -2.196737 0.255864 0.644375
208
209	\| 18> END OF INPUT**
210	================================================================================
211
212	****************************
213	* Single Point Calculation *
214	****************************
215
216	---------------------------------
217	CARTESIAN COORDINATES (ANGSTROEM)
218	---------------------------------
219	C 1.231429 -0.226472 -0.084960
220	C -0.061893 0.507641 0.134338
221	C -1.358912 -0.147897 0.084831
222	O -0.902881 0.641038 -0.969176
223	H 1.070541 -1.118875 -0.689778
224	H 1.672013 -0.522768 0.869009
225	H 1.946503 0.413187 -0.605194
226	H 0.017832 1.411161 0.734623
227	H -1.417896 -1.212878 -0.118068
228	H -2.196737 0.255864 0.644375
229
230	----------------------------
231	CARTESIAN COORDINATES (A.U.)
232	----------------------------
233	NO LB ZA FRAG MASS X Y Z
234	0 C 6.0000 0 12.011 2.327064 -0.427970 -0.160551
235	1 C 6.0000 0 12.011 -0.116961 0.959302 0.253862
236	2 C 6.0000 0 12.011 -2.567972 -0.279485 0.160307
237	3 O 8.0000 0 15.999 -1.706198 1.211386 -1.831477
238	4 H 1.0000 0 1.008 2.023029 -2.114367 -1.303492
239	5 H 1.0000 0 1.008 3.159647 -0.987888 1.642189
240	6 H 1.0000 0 1.008 3.678358 0.780810 -1.143651
241	7 H 1.0000 0 1.008 0.033698 2.666708 1.388236
242	8 H 1.0000 0 1.008 -2.679435 -2.292007 -0.223116
243	9 H 1.0000 0 1.008 -4.151231 0.483513 1.217692
244
245	--------------------------------
246	INTERNAL COORDINATES (ANGSTROEM)
247	--------------------------------
248	C 0 0 0 0.000000000000 0.00000000 0.00000000
249	C 1 0 0 1.503228294457 0.00000000 0.00000000
250	C 2 1 0 1.454111171422 122.83956762 0.00000000
251	O 3 2 1 1.393310253761 58.57027873 256.50134930
252	H 1 2 3 1.089987557762 110.71912009 25.12453227
253	H 1 2 3 1.091770320916 110.62583874 264.42977809
254	H 1 2 3 1.091392631693 110.30515105 144.84093767
255	H 2 1 3 1.087679432209 115.03183471 154.67450106
256	H 3 2 1 1.085740137794 119.80283732 0.00000000
257	H 3 2 1 1.085386181818 120.21640540 153.20628550
258
259	---------------------------
260	INTERNAL COORDINATES (A.U.)
261	---------------------------
262	C 0 0 0 0.000000000000 0.00000000 0.00000000
263	C 1 0 0 2.840689793286 0.00000000 0.00000000
264	C 2 1 0 2.747871882263 122.83956762 0.00000000
265	O 3 2 1 2.632974799192 58.57027873 256.50134930
266	H 1 2 3 2.059777973553 110.71912009 25.12453227
267	H 1 2 3 2.063146907675 110.62583874 264.42977809
268	H 1 2 3 2.062433178479 110.30515105 144.84093767
269	H 2 1 3 2.055416248374 115.03183471 154.67450106
270	H 3 2 1 2.051751513038 119.80283732 0.00000000
271	H 3 2 1 2.051082633179 120.21640540 153.20628550
272
273	---------------------
274	BASIS SET INFORMATION
275	---------------------
276	There are 3 groups of distinct atoms
277
278	Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
279	Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
280	Group 3 Type H : 5s2p1d contracted to 3s2p1d pattern {311/11/1}
281
282	Atom 0C basis set group => 1
283	Atom 1C basis set group => 1
284	Atom 2C basis set group => 1
285	Atom 3O basis set group => 2
286	Atom 4H basis set group => 3
287	Atom 5H basis set group => 3
288	Atom 6H basis set group => 3
289	Atom 7H basis set group => 3
290	Atom 8H basis set group => 3
291	Atom 9H basis set group => 3
292	---------------------------------
293	AUXILIARY/J BASIS SET INFORMATION
294	---------------------------------
295	There are 3 groups of distinct atoms
296
297	Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
298	Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
299	Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
300
301	Atom 0C basis set group => 1
302	Atom 1C basis set group => 1
303	Atom 2C basis set group => 1
304	Atom 3O basis set group => 2
305	Atom 4H basis set group => 3
306	Atom 5H basis set group => 3
307	Atom 6H basis set group => 3
308	Atom 7H basis set group => 3
309	Atom 8H basis set group => 3
310	Atom 9H basis set group => 3
311	------------------------------------------------------------------------------
312	ORCA STARTUP CALCULATIONS
313	-- RI-GTO INTEGRALS CHOSEN --
314	------------------------------------------------------------------------------
315	------------------------------------------------------------------------------
316	___
317	/ \ - P O W E R E D B Y -
318	/ \
319	\| \| \| _ _ __ _____ __ __
320	\| \| \| \| \| \| \| / \ \| _ \ \| \| / \|
321	\ \/ \| \| \| \| / \ \| \| \| \| \| \| / /
322	/ \ \ \| \|__\| \| / /\ \ \| \|_\| \| \| \|/ /
323	\| \| \| \| __ \| / /__\ \ \| / \| \
324	\| \| \| \| \| \| \| \| __ \| \| \ \| \|\ \
325	\ / \| \| \| \| \| \| \| \| \| \|\ \ \| \| \ \
326	\___/ \|_\| \|_\| \|__\| \|__\| \|_\| \__\ \|__\| \__/
327
328	- O R C A' S B I G F R I E N D -
329	&
330	- I N T E G R A L F E E D E R -
331
332	v1 FN, 2020, v2 2021, v3 2022-2024
333	------------------------------------------------------------------------------
334
335
336	----------------------
337	SHARK INTEGRAL PACKAGE
338	----------------------
339
340	Number of atoms ... 10
341	Number of basis functions ... 208
342	Number of shells ... 80
343	Maximum angular momentum ... 3
344	Integral batch strategy ... SHARK/LIBINT Hybrid
345	RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
346	Printlevel ... 1
347	Contraction scheme used ... SEGMENTED contraction
348	Prescreening option ... SCHWARTZ
349	Thresh ... 1.000e-10
350	Tcut ... 1.000e-11
351	Tpresel ... 1.000e-11
352	Coulomb Range Separation ... NOT USED
353	Exchange Range Separation ... NOT USED
354	Multipole approximations ... NOT USED
355	Finite Nucleus Model ... NOT USED
356	CABS basis ... NOT available
357	Auxiliary Coulomb fitting basis ... AVAILABLE
358	# of basis functions in Aux-J ... 262
359	# of shells in Aux-J ... 90
360	Maximum angular momentum in Aux-J ... 4
361	Auxiliary J/K fitting basis ... NOT available
362	Auxiliary Correlation fitting basis ... NOT available
363	Auxiliary 'external' fitting basis ... NOT available
364
365	Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 80
366	Check shell pair data ... done ( 0.0 sec)
367	Shell pair information
368	Shell pair cut-off parameter TPreSel ... 1.0e-11
369	Total number of shell pairs ... 3240
370	Shell pairs after pre-screening ... 3153
371	Total number of primitive shell pairs ... 8362
372	Primitive shell pairs kept ... 6873
373	la=0 lb=0: 710 shell pairs
374	la=1 lb=0: 888 shell pairs
375	la=1 lb=1: 295 shell pairs
376	la=2 lb=0: 515 shell pairs
377	la=2 lb=1: 327 shell pairs
378	la=2 lb=2: 104 shell pairs
379	la=3 lb=0: 152 shell pairs
380	la=3 lb=1: 96 shell pairs
381	la=3 lb=2: 56 shell pairs
382	la=3 lb=3: 10 shell pairs
383
384	Calculating one electron integrals ... done ( 0.0 sec)
385	Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
386	Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 126.123903317900 Eh
387
388	Diagonalization of the overlap matrix:
389	Smallest eigenvalue ... 2.154e-04
390	Time for diagonalization ... 0.006 sec
391	Threshold for overlap eigenvalues ... 1.000e-07
392	Number of eigenvalues below threshold ... 0
393	Time for construction of square roots ... 0.004 sec
394	Total time needed ... 0.011 sec
395
396	-------------------
397	DFT GRID GENERATION
398	-------------------
399
400	General Integration Accuracy IntAcc ... 4.388
401	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
402	Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
403	Angular grid pruning method GridPruning ... 4 (adaptive)
404	Weight generation scheme WeightScheme... mBecke (2022)
405	Basis function cutoff BFCut ... 1.0000e-10
406	Integration weight cutoff WCut ... 1.0000e-14
407	Partially contracted basis set ... off
408	Rotationally invariant grid construction ... off
409	Angular grids for H and He will be reduced by one unit
410
411	Total number of grid points ... 43734
412	Total number of batches ... 688
413	Average number of points per batch ... 63
414	Average number of grid points per atom ... 4373
415
416	--------------------
417	COSX GRID GENERATION
418	--------------------
419
420	GRIDX 1
421	-------
422	General Integration Accuracy IntAcc ... 3.816
423	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
424	Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
425	Angular grid pruning method GridPruning ... 4 (adaptive)
426	Weight generation scheme WeightScheme... mBecke (2022)
427	Basis function cutoff BFCut ... 1.0000e-10
428	Integration weight cutoff WCut ... 1.0000e-14
429	Partially contracted basis set ... on
430	Rotationally invariant grid construction ... off
431	Angular grids for H and He will be reduced by one unit
432
433	Total number of grid points ... 5647
434	Total number of batches ... 51
435	Average number of points per batch ... 110
436	Average number of grid points per atom ... 565
437	UseSFitting ... on
438
439	GRIDX 2
440	-------
441	General Integration Accuracy IntAcc ... 4.020
442	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
443	Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
444	Angular grid pruning method GridPruning ... 4 (adaptive)
445	Weight generation scheme WeightScheme... mBecke (2022)
446	Basis function cutoff BFCut ... 1.0000e-10
447	Integration weight cutoff WCut ... 1.0000e-14
448	Partially contracted basis set ... on
449	Rotationally invariant grid construction ... off
450	Angular grids for H and He will be reduced by one unit
451
452	Total number of grid points ... 12020
453	Total number of batches ... 100
454	Average number of points per batch ... 120
455	Average number of grid points per atom ... 1202
456	UseSFitting ... on
457
458	GRIDX 3
459	-------
460	General Integration Accuracy IntAcc ... 4.338
461	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
462	Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
463	Angular grid pruning method GridPruning ... 4 (adaptive)
464	Weight generation scheme WeightScheme... mBecke (2022)
465	Basis function cutoff BFCut ... 1.0000e-10
466	Integration weight cutoff WCut ... 1.0000e-14
467	Partially contracted basis set ... on
468	Rotationally invariant grid construction ... off
469	Angular grids for H and He will be reduced by one unit
470
471	Total number of grid points ... 26423
472	Total number of batches ... 212
473	Average number of points per batch ... 124
474	Average number of grid points per atom ... 2642
475	UseSFitting ... on
476	Initializing property integral containers ... done ( 0.0 sec)
477
478	SHARK setup successfully completed in 1.1 seconds
479
480	Maximum memory used throughout the entire STARTUP-calculation: 25.0 MB
481	-------------------------------------------------------------------------------
482	ORCA GUESS
483	Start orbitals & Density for SCF / CASSCF
484	-------------------------------------------------------------------------------
485
486	------------
487	SCF SETTINGS
488	------------
489	Hamiltonian:
490	Density Functional Method .... DFT(GTOs)
491	Exchange Functional Exchange .... B88
492	X-Alpha parameter XAlpha .... 0.666667
493	Becke's b parameter XBeta .... 0.004200
494	Correlation Functional Correlation .... LYP
495	LDA part of GGA corr. LDAOpt .... VWN-5
496	Gradients option PostSCFGGA .... off
497	Hybrid DFT is turned on
498	Fraction HF Exchange ScalHFX .... 0.200000
499	Scaling of DF-GGA-X ScalDFX .... 0.720000
500	Scaling of DF-GGA-C ScalDFC .... 0.810000
501	Scaling of DF-LDA-C ScalLDAC .... 1.000000
502	Perturbative correction .... 0.000000
503	NL short-range parameter .... 4.800000
504	RI-approximation to the Coulomb term is turned on
505	Number of AuxJ basis functions .... 262
506	RIJ-COSX (HFX calculated with COS-X)).... on
507
508
509	General Settings:
510	Integral files IntName .... C3H6O
511	Hartree-Fock type HFTyp .... RHF
512	Total Charge Charge .... 0
513	Multiplicity Mult .... 1
514	Number of Electrons NEL .... 32
515	Basis Dimension Dim .... 208
516	Nuclear Repulsion ENuc .... 126.1239033179 Eh
517
518	Convergence Acceleration:
519	AO-DIIS CNVDIIS .... on
520	Start iteration DIISMaxIt .... 12
521	Startup error DIISStart .... 0.200000
522	# of expansion vecs DIISMaxEq .... 5
523	Bias factor DIISBfac .... 1.050
524	Max. coefficient DIISMaxC .... 10.000
525	MO-DIIS CNVKDIIS .... off
526	Trust-Rad. Augm. Hess. CNVTRAH .... auto
527	Auto Start mean grad. ratio tolernc. .... 1.125000
528	Auto Start start iteration .... 50
529	Auto Start num. interpolation iter. .... 10
530	Max. Number of Micro iterations .... 24
531	Max. Number of Macro iterations .... Maxiter - #DIIS iter
532	Number of Davidson start vectors .... 2
533	Converg. threshold (grad. norm) .... 5.000e-05
534	Grad. Scal. Fac. for Micro threshold .... 0.100
535	Minimum threshold for Micro iter. .... 1.000e-02
536	NR start threshold (gradient norm) .... 1.000e-04
537	Initial trust radius .... 0.400
538	Minimum AH scaling param. (alpha) .... 1.000
539	Maximum AH scaling param. (alpha) .... 1000.000
540	Quad. conv. algorithm .... NR
541	White noise on init. David. guess .... on
542	Maximum white noise .... 0.010
543	Pseudo random numbers .... off
544	Inactive MOs .... canonical
545	Orbital update algorithm .... Taylor
546	Preconditioner .... Diag
547	Full preconditioner red. dimension .... 250
548	SOSCF CNVSOSCF .... on
549	Start iteration SOSCFMaxIt .... 150
550	Startup grad/error SOSCFStart .... 0.003300
551	Hessian update SOSCFHessUp .... L-BFGS
552	Level Shifting CNVShift .... on
553	Level shift para. LevelShift .... 0.2500
554	Turn off err/grad. ShiftErr .... 0.0010
555	Zerner damping CNVZerner .... off
556	Static damping CNVDamp .... on
557	Fraction old density DampFac .... 0.7000
558	Max. Damping (<1) DampMax .... 0.9800
559	Min. Damping (>=0) DampMin .... 0.0000
560	Turn off err/grad. DampErr .... 0.1000
561
562	SCF Procedure:
563	Maximum # iterations MaxIter .... 125
564	SCF integral mode SCFMode .... Direct
565	Integral package .... SHARK and LIBINT hybrid scheme
566	Reset frequency DirectResetFreq .... 20
567	Integral Threshold Thresh .... 1.000e-10 Eh
568	Primitive CutOff TCut .... 1.000e-11 Eh
569
570	Convergence Tolerance:
571	Convergence Check Mode ConvCheckMode .... Total+1el-Energy
572	Convergence forced ConvForced .... 0
573	Energy Change TolE .... 1.000e-06 Eh
574	1-El. energy change .... 1.000e-03 Eh
575	Orbital Gradient TolG .... 5.000e-05
576	Orbital Rotation angle TolX .... 5.000e-05
577	DIIS Error TolErr .... 1.000e-06
578
579	------------------------------
580	INITIAL GUESS: MODEL POTENTIAL
581	------------------------------
582	Loading Hartree-Fock densities ... done
583	Calculating cut-offs ... done
584	Initializing the effective Hamiltonian ... done
585	Setting up the integral package (SHARK) ... done
586	Starting the Coulomb interaction ... done ( 0.1 sec)
587	Making the grid ... done ( 0.2 sec)
588	Mapping shells ... done
589	Starting the XC term evaluation ... done ( 0.3 sec)
590	promolecular density results
591	# of electrons = 31.995519317
592	EX = -25.422991619
593	EC = -1.057902427
594	EX+EC = -26.480894047
595	Transforming the Hamiltonian ... done ( 0.0 sec)
596	Diagonalizing the Hamiltonian ... done ( 0.0 sec)
597	Back transforming the eigenvectors ... done ( 0.0 sec)
598	Now organizing SCF variables ... done
599	------------------
600	INITIAL GUESS DONE ( 0.6 sec)
601	------------------
602	** ENERGY FILE WAS UPDATED (C3H6O.en.tmp) **
603	Finished Guess after 0.7 sec
604	Maximum memory used throughout the entire GUESS-calculation: 16.0 MB
605
606	-------------------------------------------------------------------------------------------
607	ORCA LEAN-SCF
608	memory conserving SCF solver
609	-------------------------------------------------------------------------------------------
610
611	--------------------
612	CPCM SOLVATION MODEL
613	--------------------
614	CPCM parameters:
615	Epsilon ... 4.8030
616	Refrac ... 1.4459
617	Rsolv ... 1.3000
618	Surface type ... GAUSSIAN VDW
619	Discretization scheme ... Constant charge density
620	Threshold for H atoms ... 5.0000 (charges/Ang^2)
621	Threshold for non-H atoms ... 5.0000 (charges/Ang^2)
622	Epsilon function type ... CPCM
623	Solvent: ... CHLOROFORM
624	Radii:
625	Scheme ... Element-dependent radii
626	Radius for C used is 3.8550 Bohr (= 2.0400 Ang.)
627	Radius for O used is 3.4469 Bohr (= 1.8240 Ang.)
628	Radius for H used is 2.4944 Bohr (= 1.3200 Ang.)
629	Calculating surface ... done! ( 0.0s)
630	Cavity surface points ... 953
631	Cavity Volume ... 574.0987
632	Cavity Surface-area ... 369.0262
633	Calculating surface distance matrix ... done! ( 0.0s)
634	Performing Cholesky decomposition & store ... done! ( 0.0s)
635	Overall time for CPCM initialization ... 0.0s
636
637	----------------------------------------D-I-I-S--------------------------------------------
638	Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
639	-------------------------------------------------------------------------------------------
640	* Starting incremental Fock matrix formation *
641	1 -192.9534343839181929 0.00e+00 1.32e-03 3.97e-02 1.94e-01 0.700 4.4
642	2 -193.0106223918455726 -5.72e-02 9.70e-04 2.36e-02 1.03e-01 0.700 2.5
643	*Turning on AO-DIIS*
644	3 -193.0337778161620577 -2.32e-02 3.89e-04 7.93e-03 4.00e-02 0.700 2.4
645	4 -193.0474137184501160 -1.36e-02 6.10e-04 1.06e-02 1.90e-02 0.000 2.4
646	5 -193.0771496138058865 -2.97e-02 1.47e-04 3.15e-03 5.73e-03 0.000 2.5
647	* Initializing SOSCF *
648	---------------------------------------S-O-S-C-F--------------------------------------
649	Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
650	--------------------------------------------------------------------------------------
651	6 -193.0772886076776444 -1.39e-04 6.05e-05 1.58e-03 1.42e-03 2.3
652	* Restarting incremental Fock matrix formation *
653	7 -193.0772869644636103 1.64e-06 4.09e-05 1.22e-03 1.64e-04 4.2
654	8 -193.0772873377979408 -3.73e-07 8.48e-06 2.30e-04 1.41e-04 3.2
655	** Energy Check signals convergence **
656
657	*****************************************************
658	* SUCCESS *
659	* SCF CONVERGED AFTER 8 CYCLES *
660	*****************************************************
661
662	Recomputing exchange energy using gridx3 ... done ( 5.619 sec)
663	Old exchange energy : -5.189355395 Eh
664	New exchange energy : -5.189367300 Eh
665	Exchange energy change after final integration : -0.000011906 Eh
666	Total energy after final integration : -193.077299243 Eh
667	** ENERGY FILE WAS UPDATED (C3H6O.en.tmp) **
668
669	----------------
670	TOTAL SCF ENERGY
671	----------------
672
673	Total Energy : -193.07729924331338 Eh -5253.90042 eV
674
675	Components:
676	Nuclear Repulsion : 126.12390331789960 Eh 3432.00589 eV
677	Electronic Energy : -319.19652391335376 Eh -8685.77899 eV
678	One Electron Energy: -510.79199429699128 Eh -13899.35679 eV
679	Two Electron Energy: 191.59547038363755 Eh 5213.57780 eV
680	CPCM Dielectric : -0.00466674234379 Eh -0.12699 eV
681
682	Virial components:
683	Potential Energy : -385.42547904765945 Eh -10487.96048 eV
684	Kinetic Energy : 192.34817980434607 Eh 5234.06007 eV
685	Virial Ratio : 2.00379062302388
686
687	DFT components:
688	N(Alpha) : 16.000000487814 electrons
689	N(Beta) : 16.000000487814 electrons
690	N(Total) : 32.000000975627 electrons
691	E(X) : -20.614757955319 Eh
692	E(C) : -1.255389840100 Eh
693	E(XC) : -21.870147795419 Eh
694
695	CPCM Solvation Model Properties:
696	Surface-charge : -0.01963494117170
697	Corrected charge : 0.00000000000000
698	Outlying charge corr. : 0.00002868137728 Eh 0.00078 eV
699	Free-energy (cav+disp) : This term is not implemented in the current solvation scheme
700
701	---------------
702	SCF CONVERGENCE
703	---------------
704
705	Last Energy change ... 3.7333e-07 Tolerance : 1.0000e-06
706	Last MAX-Density change ... 2.3032e-04 Tolerance : 1.0000e-05
707	Last RMS-Density change ... 8.4796e-06 Tolerance : 1.0000e-06
708	Last DIIS Error ... 1.4169e-03 Tolerance : 1.0000e-06
709	Last Orbital Gradient ... 1.4051e-04 Tolerance : 5.0000e-05
710	Last Orbital Rotation ... 1.1641e-04 Tolerance : 5.0000e-05
711
712
713	----------------
714	ORBITAL ENERGIES
715	----------------
716
717	NO OCC E(Eh) E(eV)
718	0 2.0000 -19.136659 -520.7350
719	1 2.0000 -10.221143 -278.1314
720	2 2.0000 -10.211515 -277.8695
721	3 2.0000 -10.160037 -276.4687
722	4 2.0000 -1.096547 -29.8385
723	5 2.0000 -0.741362 -20.1735
724	6 2.0000 -0.657574 -17.8935
725	7 2.0000 -0.597229 -16.2514
726	8 2.0000 -0.513009 -13.9597
727	9 2.0000 -0.474725 -12.9179
728	10 2.0000 -0.428235 -11.6529
729	11 2.0000 -0.402738 -10.9591
730	12 2.0000 -0.377028 -10.2594
731	13 2.0000 -0.364343 -9.9143
732	14 2.0000 -0.302342 -8.2271
733	15 2.0000 -0.275125 -7.4865
734	16 0.0000 0.056968 1.5502
735	17 0.0000 0.082221 2.2373
736	18 0.0000 0.083952 2.2845
737	19 0.0000 0.085595 2.3292
738	20 0.0000 0.108816 2.9610
739	21 0.0000 0.121841 3.3155
740	22 0.0000 0.128559 3.4983
741	23 0.0000 0.136599 3.7171
742	24 0.0000 0.170955 4.6519
743	25 0.0000 0.200021 5.4429
744	26 0.0000 0.227268 6.1843
745	*Only the first 10 virtual orbitals were printed.
746
747	********************************
748	* MULLIKEN POPULATION ANALYSIS *
749	********************************
750
751	-----------------------
752	MULLIKEN ATOMIC CHARGES
753	-----------------------
754	0 C : -0.239318
755	1 C : 0.090542
756	2 C : -0.013014
757	3 O : -0.399093
758	4 H : 0.085562
759	5 H : 0.085003
760	6 H : 0.091815
761	7 H : 0.108900
762	8 H : 0.093174
763	9 H : 0.096430
764	Sum of atomic charges: 0.0000000
765
766	--------------------------------
767	MULLIKEN REDUCED ORBITAL CHARGES
768	--------------------------------
769	0 C s : 3.228392 s : 3.228392
770	pz : 1.032722 p : 2.950853
771	px : 0.927130
772	py : 0.991002
773	dz2 : 0.005446 d : 0.056524
774	dxz : 0.014274
775	dyz : 0.010718
776	dx2y2 : 0.013168
777	dxy : 0.012918
778	f0 : 0.000471 f : 0.003549
779	f+1 : 0.000398
780	f-1 : 0.000197
781	f+2 : 0.000414
782	f-2 : 0.000671
783	f+3 : 0.000732
784	f-3 : 0.000667
785
786	1 C s : 3.175087 s : 3.175087
787	pz : 0.770250 p : 2.552506
788	px : 0.798082
789	py : 0.984174
790	dz2 : 0.027586 d : 0.166748
791	dxz : 0.031755
792	dyz : 0.040903
793	dx2y2 : 0.036929
794	dxy : 0.029575
795	f0 : 0.002820 f : 0.015117
796	f+1 : 0.002534
797	f-1 : 0.001042
798	f+2 : 0.002080
799	f-2 : 0.002621
800	f+3 : 0.002176
801	f-3 : 0.001846
802
803	2 C s : 3.205307 s : 3.205307
804	pz : 0.807677 p : 2.677670
805	px : 0.952653
806	py : 0.917340
807	dz2 : 0.027649 d : 0.116844
808	dxz : 0.026117
809	dyz : 0.016404
810	dx2y2 : 0.033777
811	dxy : 0.012897
812	f0 : 0.002259 f : 0.013192
813	f+1 : 0.001453
814	f-1 : 0.001769
815	f+2 : 0.002307
816	f-2 : 0.002116
817	f+3 : 0.001551
818	f-3 : 0.001738
819
820	3 O s : 3.841666 s : 3.841666
821	pz : 1.407121 p : 4.510236
822	px : 1.445708
823	py : 1.657407
824	dz2 : 0.011916 d : 0.044847
825	dxz : 0.012615
826	dyz : 0.010924
827	dx2y2 : 0.004772
828	dxy : 0.004619
829	f0 : 0.000437 f : 0.002344
830	f+1 : 0.000376
831	f-1 : 0.000541
832	f+2 : 0.000414
833	f-2 : 0.000412
834	f+3 : 0.000098
835	f-3 : 0.000065
836
837	4 H s : 0.879115 s : 0.879115
838	pz : 0.011142 p : 0.033637
839	px : 0.009451
840	py : 0.013044
841	dz2 : 0.000473 d : 0.001686
842	dxz : 0.000258
843	dyz : 0.000181
844	dx2y2 : 0.000215
845	dxy : 0.000558
846
847	5 H s : 0.878419 s : 0.878419
848	pz : 0.013505 p : 0.034940
849	px : 0.011094
850	py : 0.010340
851	dz2 : 0.000438 d : 0.001639
852	dxz : 0.000363
853	dyz : 0.000485
854	dx2y2 : 0.000157
855	dxy : 0.000195
856
857	6 H s : 0.872738 s : 0.872738
858	pz : 0.011134 p : 0.033803
859	px : 0.011522
860	py : 0.011148
861	dz2 : 0.000384 d : 0.001644
862	dxz : 0.000228
863	dyz : 0.000229
864	dx2y2 : 0.000625
865	dxy : 0.000177
866
867	7 H s : 0.854915 s : 0.854915
868	pz : 0.010872 p : 0.034189
869	px : 0.008726
870	py : 0.014591
871	dz2 : 0.000601 d : 0.001996
872	dxz : 0.000371
873	dyz : 0.000153
874	dx2y2 : 0.000207
875	dxy : 0.000664
876
877	8 H s : 0.870877 s : 0.870877
878	pz : 0.008726 p : 0.034104
879	px : 0.008889
880	py : 0.016488
881	dz2 : 0.000052 d : 0.001846
882	dxz : 0.000074
883	dyz : 0.000819
884	dx2y2 : 0.000103
885	dxy : 0.000797
886
887	9 H s : 0.868578 s : 0.868578
888	pz : 0.010159 p : 0.033205
889	px : 0.014897
890	py : 0.008150
891	dz2 : 0.000515 d : 0.001787
892	dxz : 0.000294
893	dyz : 0.000178
894	dx2y2 : 0.000469
895	dxy : 0.000331
896
897
898
899	*******************************
900	* LOEWDIN POPULATION ANALYSIS *
901	*******************************
902
903	----------------------
904	LOEWDIN ATOMIC CHARGES
905	----------------------
906	0 C : 0.004774
907	1 C : -0.179481
908	2 C : -0.086781
909	3 O : 0.189106
910	4 H : 0.018247
911	5 H : 0.019269
912	6 H : 0.016616
913	7 H : 0.012418
914	8 H : 0.003630
915	9 H : 0.002202
916
917	-------------------------------
918	LOEWDIN REDUCED ORBITAL CHARGES
919	-------------------------------
920	0 C s : 2.707261 s : 2.707261
921	pz : 1.011954 p : 2.976969
922	px : 0.965661
923	py : 0.999354
924	dz2 : 0.033933 d : 0.280639
925	dxz : 0.062761
926	dyz : 0.057720
927	dx2y2 : 0.055892
928	dxy : 0.070332
929	f0 : 0.004440 f : 0.030358
930	f+1 : 0.004250
931	f-1 : 0.001953
932	f+2 : 0.003845
933	f-2 : 0.004420
934	f+3 : 0.005701
935	f-3 : 0.005750
936
937	1 C s : 2.708964 s : 2.708964
938	pz : 0.825768 p : 2.746320
939	px : 0.936689
940	py : 0.983863
941	dz2 : 0.110265 d : 0.629886
942	dxz : 0.139615
943	dyz : 0.117792
944	dx2y2 : 0.135217
945	dxy : 0.126996
946	f0 : 0.018817 f : 0.094311
947	f+1 : 0.018256
948	f-1 : 0.006081
949	f+2 : 0.012724
950	f-2 : 0.015835
951	f+3 : 0.013773
952	f-3 : 0.008824
953
954	2 C s : 2.722532 s : 2.722532
955	pz : 0.830424 p : 2.772699
956	px : 0.985202
957	py : 0.957073
958	dz2 : 0.100192 d : 0.509278
959	dxz : 0.106810
960	dyz : 0.089373
961	dx2y2 : 0.136511
962	dxy : 0.076393
963	f0 : 0.015005 f : 0.082271
964	f+1 : 0.007205
965	f-1 : 0.014806
966	f+2 : 0.012127
967	f-2 : 0.014414
968	f+3 : 0.008802
969	f-3 : 0.009911
970
971	3 O s : 3.330957 s : 3.330957
972	pz : 1.442074 p : 4.374896
973	px : 1.368312
974	py : 1.564510
975	dz2 : 0.029121 d : 0.097601
976	dxz : 0.020981
977	dyz : 0.022353
978	dx2y2 : 0.012287
979	dxy : 0.012859
980	f0 : 0.001467 f : 0.007439
981	f+1 : 0.001190
982	f-1 : 0.001440
983	f+2 : 0.001316
984	f-2 : 0.001389
985	f+3 : 0.000389
986	f-3 : 0.000249
987
988	4 H s : 0.805768 s : 0.805768
989	pz : 0.049433 p : 0.146316
990	px : 0.037265
991	py : 0.059618
992	dz2 : 0.006308 d : 0.029669
993	dxz : 0.003098
994	dyz : 0.007819
995	dx2y2 : 0.005781
996	dxy : 0.006663
997
998	5 H s : 0.804215 s : 0.804215
999	pz : 0.061082 p : 0.147338
1000	px : 0.044349
1001	py : 0.041907
1002	dz2 : 0.008855 d : 0.029177
1003	dxz : 0.007927
1004	dyz : 0.008010
1005	dx2y2 : 0.002062
1006	dxy : 0.002323
1007
1008	6 H s : 0.805856 s : 0.805856
1009	pz : 0.046746 p : 0.148214
1010	px : 0.052362
1011	py : 0.049106
1012	dz2 : 0.005446 d : 0.029314
1013	dxz : 0.005441
1014	dyz : 0.004881
1015	dx2y2 : 0.007211
1016	dxy : 0.006334
1017
1018	7 H s : 0.814193 s : 0.814193
1019	pz : 0.045893 p : 0.143890
1020	px : 0.032987
1021	py : 0.065010
1022	dz2 : 0.005961 d : 0.029499
1023	dxz : 0.002554
1024	dyz : 0.008792
1025	dx2y2 : 0.005815
1026	dxy : 0.006377
1027
1028	8 H s : 0.823862 s : 0.823862
1029	pz : 0.035031 p : 0.143370
1030	px : 0.036314
1031	py : 0.072025
1032	dz2 : 0.002838 d : 0.029138
1033	dxz : 0.000587
1034	dyz : 0.008185
1035	dx2y2 : 0.008609
1036	dxy : 0.008919
1037
1038	9 H s : 0.825061 s : 0.825061
1039	pz : 0.045566 p : 0.143772
1040	px : 0.059132
1041	py : 0.039074
1042	dz2 : 0.005460 d : 0.028965
1043	dxz : 0.007596
1044	dyz : 0.003439
1045	dx2y2 : 0.006871
1046	dxy : 0.005600
1047
1048
1049
1050	*****************************
1051	* MAYER POPULATION ANALYSIS *
1052	*****************************
1053
1054	NA - Mulliken gross atomic population
1055	ZA - Total nuclear charge
1056	QA - Mulliken gross atomic charge
1057	VA - Mayer's total valence
1058	BVA - Mayer's bonded valence
1059	FA - Mayer's free valence
1060
1061	ATOM NA ZA QA VA BVA FA
1062	0 C 6.2393 6.0000 -0.2393 3.9001 3.9001 -0.0000
1063	1 C 5.9095 6.0000 0.0905 3.8550 3.8550 0.0000
1064	2 C 6.0130 6.0000 -0.0130 3.9282 3.9282 0.0000
1065	3 O 8.3991 8.0000 -0.3991 1.9438 1.9438 -0.0000
1066	4 H 0.9144 1.0000 0.0856 1.0038 1.0038 -0.0000
1067	5 H 0.9150 1.0000 0.0850 1.0051 1.0051 -0.0000
1068	6 H 0.9082 1.0000 0.0918 0.9942 0.9942 -0.0000
1069	7 H 0.8911 1.0000 0.1089 0.9945 0.9945 -0.0000
1070	8 H 0.9068 1.0000 0.0932 0.9894 0.9894 0.0000
1071	9 H 0.9036 1.0000 0.0964 0.9895 0.9895 0.0000
1072
1073	Mayer bond orders larger than 0.100000
1074	B( 0-C , 1-C ) : 0.9457 B( 0-C , 4-H ) : 0.9841 B( 0-C , 5-H ) : 0.9751
1075	B( 0-C , 6-H ) : 0.9788 B( 1-C , 2-C ) : 0.9933 B( 1-C , 3-O ) : 0.9270
1076	B( 1-C , 7-H ) : 0.9771 B( 2-C , 3-O ) : 0.9592 B( 2-C , 8-H ) : 0.9754
1077	B( 2-C , 9-H ) : 0.9775
1078
1079	-------
1080	TIMINGS
1081	-------
1082
1083	Total SCF time: 0 days 0 hours 0 min 29 sec
1084
1085	Total time .... 29.688 sec
1086	Sum of individual times .... 29.676 sec (100.0%)
1087
1088	SCF preparation .... 0.152 sec ( 0.5%)
1089	Fock matrix formation .... 29.379 sec ( 99.0%)
1090	Startup .... 0.007 sec ( 0.0% of F)
1091	Split-RI-J .... 1.445 sec ( 4.9% of F)
1092	Chain of spheres X .... 19.526 sec ( 66.5% of F)
1093	XC integration .... 6.328 sec ( 21.5% of F)
1094	Basis function eval. .... 1.565 sec ( 24.7% of XC)
1095	Density eval. .... 1.096 sec ( 17.3% of XC)
1096	XC-Functional eval. .... 0.144 sec ( 2.3% of XC)
1097	XC-Potential eval. .... 3.351 sec ( 53.0% of XC)
1098	CPCM terms .... 2.036 sec ( 6.9% of F)
1099	Diagonalization .... 0.000 sec ( 0.0%)
1100	Density matrix formation .... 0.019 sec ( 0.1%)
1101	Total Energy calculation .... 0.009 sec ( 0.0%)
1102	Population analysis .... 0.010 sec ( 0.0%)
1103	Orbital Transformation .... 0.017 sec ( 0.1%)
1104	Orbital Orthonormalization .... 0.000 sec ( 0.0%)
1105	DIIS solution .... 0.071 sec ( 0.2%)
1106	SOSCF solution .... 0.019 sec ( 0.1%)
1107	Finished LeanSCF after 29.7 sec
1108
1109	Maximum memory used throughout the entire LEANSCF-calculation: 20.9 MB
1110
1111	------------------------------------------------------------------------------
1112	ORCA PROPERTY INTEGRAL CALCULATIONS
1113	------------------------------------------------------------------------------
1114
1115	GBWName ... C3H6O.gbw
1116	Number of atoms ... 10
1117	Number of basis functions ... 208
1118	Max core memory ... 1024 MB
1119
1120	Dipole integrals ... YES
1121	Quadrupole integrals ... NO
1122	Linear momentum integrals ... NO
1123	Angular momentum integrals ... NO
1124	Higher moments length integrals ... NO
1125	Higher moments velocity integrals ... NO
1126	Kinetic energy integrals ... NO
1127	GIAO right hand sides ... YES
1128	GIAO dipole derivative integrals ... NO
1129	SOC integrals ... NO
1130	EPR diamagnetic integrals (GIAO) ... NO
1131	EPR gauge integrals ... NO
1132	Field gradient integrals ... NO ( 0 nuclei)
1133	Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei)
1134	Contact density integrals ... NO ( 0 nuclei)
1135	Nucleus-orbit integrals ... NO ( 0 nuclei)
1136	Geometric perturbations ... YES ( 10 nuclei)
1137
1138	Choice of electric origin ... Specific coordinates
1139	Position of electric origin ... ( 0.0000, 0.0000, 0.0000)
1140	Choice of magnetic origin ... GIAO
1141	Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
1142
1143	Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec)
1144
1145	Calculating integrals ... GIAO Right Hand Sides
1146	-> RIJCOSX used in SCF. Same chosen for GIAO calculation.
1147	One-electron GIAO integrals (SHARK) ... done ( 0.8 sec)
1148	Calculating G(B)[P] ... (RI-J: SHARK-ok) (COSX-ok) (add-J+K:ok) => dG/dB done ( 5.0 sec)
1149	DFT XC-terms ... done ( 6.2 sec)
1150	Extracting occupied and virtual blocks ...
1151	Operator 0 NO= 16 NV= 192
1152	Transforming and RHS contribution ... done
1153	Adding eps_i * S(B)_ai terms ... done
1154	Projecting overlap derivatives ... done ( 0.0 sec)
1155	Building G[dS/dB_ij] (COSX) ... done ( 0.9 sec)
1156	Transforming to MO basis ... done
1157	Summing G[dS/dB_ij] into RHS contribs. ... done
1158	GIAO Right hand sides done ( 13.0 sec)
1159
1160	Calculating integrals ... Geometrical perturbation right hand sides
1161
1162	-----------------------
1163	GEOMETRIC PERTURBATIONS (10 nuclei)
1164	-----------------------
1165
1166	MaxCore ... 1024 MB
1167	Number of batches ... 1
1168
1169	BATCH 0: Atoms 0 - 9 ( 30 perturbations)
1170	=> H(core) and overlap derivative integrals ... done ( 0.2 sec)
1171	=> Making and storing internal U-coefficients ... done ( 0.0 sec)
1172	=> RI-J derivative integrals ... done ( 2.2 sec)
1173	=> RI-J response operators ... done ( 0.4 sec)
1174	=> Chain of spheres derivative integrals ... done ( 13.0 sec)
1175	=> Chain of spheres response operator ... done ( 11.3 sec)
1176	=> XC derivative integrals ... done ( 44.5 sec)
1177	=> XC response operators ... done ( 14.2 sec)
1178	=> CPCM derivative integrals ... done ( 9.1 sec)
1179	=> CPCM response operators ... done ( 11.1 sec)
1180	=> Completing and storing right hand sides ... done ( 0.0 sec)
1181	=> Total time for right hand sides = 97.8 sec
1182
1183	geometrical perturbations done ( 97.8 sec)
1184
1185	Property integrals calculated in 110.8 sec
1186
1187	Maximum memory used throughout the entire PROPINT-calculation: 68.2 MB
1188
1189
1190	-------------------------------------------------------------------------------
1191	DFT DISPERSION CORRECTION
1192
1193	DFTD4 V3.4.0
1194	-------------------------------------------------------------------------------
1195	The B3LYP functional is recognized
1196	Active option DFTDOPT ... 5
1197
1198	------------------------- ----------------
1199	Dispersion correction -0.008298338
1200	------------------------- ----------------
1201
1202
1203	------------------------- --------------------
1204	FINAL SINGLE POINT ENERGY -193.085597581117
1205	------------------------- --------------------
1206
1207	------------------------------------------------------------------------------
1208	ORCA SCF RESPONSE CALCULATION
1209	------------------------------------------------------------------------------
1210
1211	GBWName ... C3H6O.gbw
1212	Number of atoms ... 10
1213	Number of basis functions ... 208
1214	Max core memory ... 1024 MB
1215
1216	Electric field perturbation ... NO
1217	Quadrupolar field perturbation ... NO
1218	Magnetic field perturbation (no GIAO) ... NO
1219	Magnetic field perturbation (with GIAO) ... YES
1220	Linear momentum (velocity) perturbation ... NO
1221	Spin-orbit coupling perturbation ... NO
1222	Choice of electric origin ... Specific coordinates
1223	Position of electric origin ... 0.000000 0.000000 0.000000
1224	Choice of magnetic origin ... GIAO
1225	Position of magnetic origin ... 0.000000 0.000000 0.000000
1226	Nuclear geometric perturbations ... YES ( 30 perturbations)
1227	Nucleus-orbit perturbations ... NO ( 0 perturbations)
1228	Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations)
1229
1230	Total number of real perturbations ... 30
1231	Total number of imaginary perturbations ... 3
1232	Total number of triplet perturbations ... 0
1233	Total number of SOC perturbations ... 0
1234
1235
1236	**********************
1237	* REAL PERTURBATIONS *
1238	**********************
1239
1240
1241
1242	-------------------
1243	SHARK CP-SCF DRIVER
1244	-------------------
1245
1246	Dimension of the orbital basis ... 208
1247	Dimension of the CPSCF-problem ... 3072
1248	Number of operators ... 1
1249	Max. number of iterations ... 128
1250	Convergence Tolerance ... 1.0e-03
1251	Number of perturbations ... 30
1252	Perturbation type ... REAL
1253
1254	----------------------------
1255	POPLE LINEAR EQUATION SOLVER
1256	----------------------------
1257
1258	ITERATION 0: \|\|err\|\|_max = 1.6816e-01 ( 9.0 sec 0/ 30 done)
1259	ITERATION 1: \|\|err\|\|_max = 2.7968e-02 ( 9.0 sec 0/ 30 done)
1260	ITERATION 2: \|\|err\|\|_max = 9.3425e-03 ( 9.0 sec 0/ 30 done)
1261	ITERATION 3: \|\|err\|\|_max = 1.9529e-03 ( 9.1 sec 16/ 30 done)
1262	ITERATION 4: \|\|err\|\|_max = 6.4817e-04 ( 5.1 sec 30/ 30 done)
1263
1264	CP-SCF equations solved in 41.3 sec
1265	Response densities calculated in 0.0 sec
1266
1267	***************************
1268	* IMAGINARY PERTURBATIONS *
1269	***************************
1270
1271
1272
1273	-------------------
1274	SHARK CP-SCF DRIVER
1275	-------------------
1276
1277	Dimension of the orbital basis ... 208
1278	Dimension of the CPSCF-problem ... 3072
1279	Number of operators ... 1
1280	Max. number of iterations ... 128
1281	Convergence Tolerance ... 1.0e-03
1282	Number of perturbations ... 3
1283	Perturbation type ... IMAGINARY
1284
1285	----------------------------
1286	POPLE LINEAR EQUATION SOLVER
1287	----------------------------
1288
1289	ITERATION 0: \|\|err\|\|_max = 1.9175e-01 ( 0.9 sec 0/ 3 done)
1290	ITERATION 1: \|\|err\|\|_max = 3.6803e-03 ( 1.0 sec 0/ 3 done)
1291	ITERATION 2: \|\|err\|\|_max = 2.3554e-04 ( 1.0 sec 3/ 3 done)
1292
1293	CP-SCF equations solved in 3.0 sec
1294	Response densities calculated in 0.0 sec
1295
1296	Maximum memory used throughout the entire SCFRESP-calculation: 70.2 MB
1297
1298	------------------------------------------------------------------------------
1299	ORCA PROPERTY CALCULATIONS
1300	------------------------------------------------------------------------------
1301
1302	GBWName ... C3H6O.gbw
1303	Number of atoms ... 10
1304	Number of basis functions ... 208
1305	Max core memory ... 1024 MB
1306
1307	Electric properties:
1308	Dipole moment ... YES
1309	Quadrupole moment ... NO
1310	Static polarizability (Dipole/Dipole) ... NO
1311	Static polarizability (Dipole/Quad.) ... NO
1312	Static polarizability (Quad./Quad.) ... NO
1313	Static polarizability (Velocity) ... NO
1314
1315	Atomic electric properties:
1316	Dipole moment ... NO
1317	Quadrupole moment ... NO
1318	Static polarizability ... NO
1319
1320	Choice of electric origin ... Specific coordinates
1321	Position of electric origin ... 0.000000 0.000000 0.000000
1322
1323	General magnetic properties:
1324	Magnetizability ... NO
1325
1326	EPR properties:
1327	g-Tensor (aka g-matrix) ... NO
1328	Zero-Field splitting spin-orbit ... NO
1329	Zero-field splitting spin-spin ... NO
1330	Hyperfine couplings ... NO ( 0 nuclei)
1331	Quadrupole couplings ... NO ( 0 nuclei)
1332	Contact density ... NO ( 0 nuclei)
1333
1334	NMR properties:
1335	Chemical shifts ... NO ( 0 nuclei)
1336	Spin-rotation constants ... NO ( 0 nuclei)
1337	Spin-spin couplings ... NO ( 0 nuclei, 0 pairs)
1338
1339	Choice of magnetic origin ... GIAO
1340	Position of magnetic origin ... 0.000000 0.000000 0.000000
1341
1342	Properties with geometric perturbations:
1343	SCF Hessian ... YES
1344	IR spectrum ... YES
1345	VCD spectrum ... YES
1346	X-ray spectroscopy properties:
1347	SCF XES/XAS/RIXS spectra ... NO
1348
1349
1350	-------------
1351	DIPOLE MOMENT
1352	-------------
1353
1354	Method : SCF
1355	Type of density : Electron Density
1356	Multiplicity : 1
1357	Irrep : 0
1358	Energy : -193.0772992433133766 Eh
1359	Relativity type :
1360	Basis : AO
1361	X Y Z
1362	Electronic contribution: 13.971758701 -10.079885376 12.309889276
1363	Nuclear contribution : -13.732730522 9.738943626 -11.552249235
1364	-----------------------------------------
1365	Total Dipole Moment : 0.239028178 -0.340941749 0.757640040
1366	-----------------------------------------
1367	Magnitude (a.u.) : 0.864519622
1368	Magnitude (Debye) : 2.197434247
1369
1370
1371
1372	--------------------
1373	Rotational spectrum
1374	--------------------
1375
1376	Rotational constants in cm-1: 0.630635 0.224321 0.201657
1377	Rotational constants in MHz : 18905.958998 6724.981640 6045.520485
1378
1379	Dipole components along the rotational axes:
1380	x,y,z [a.u.] : 0.387211 0.740144 -0.222821
1381	x,y,z [Debye]: 0.984212 1.881296 -0.566365
1382
1383
1384
1385	Dipole moment calculation done in 0.0 sec
1386
1387	-----------
1388	SCF HESSIAN
1389	-----------
1390
1391	Occupied/Occupied contributions to the Hessian:
1392	=> Occupied/Occupied contributions ... done ( 0.0 sec)
1393	Perturbed density contributions to the Hessian:
1394	=> Perturbed density contributions ... done ( 0.0 sec)
1395	Explicit contributions to the Hessian:
1396	=> Nuclear repulsion Hessian ... done ( 0.0 sec)
1397	=> HCore and overlap Hessian ... done ( 3.5 sec)
1398	=> RI-J Hessian ... done ( 6.9 sec)
1399	=> COSX Hessian ... done (306.4 sec)
1400	=> XC-Hessian ... done ( 20.7 sec)
1401	=> CPCM-Hessian ... done ( 5.8 sec)
1402	=> Van der Waals-Hessian ... done ( 2.6 sec)
1403	=> Explicit contributions done
1404	Dipole derivatives ... done ( 0.1 sec)
1405	Mass weighting the Hessian ... done
1406	Calculating normal modes ... done
1407	Scaling frequencies ... done
1408
1409	-----------------------
1410	VIBRATIONAL FREQUENCIES
1411	-----------------------
1412
1413	Scaling factor for frequencies = 1.000000000 (already applied!)
1414
1415	0: 0.00 cm**-1
1416	1: 0.00 cm**-1
1417	2: 0.00 cm**-1
1418	3: 0.00 cm**-1
1419	4: 0.00 cm**-1
1420	5: 0.00 cm**-1
1421	6: 193.99 cm**-1
1422	7: 343.21 cm**-1
1423	8: 404.88 cm**-1
1424	9: 809.87 cm**-1
1425	10: 897.24 cm**-1
1426	11: 911.45 cm**-1
1427	12: 1026.41 cm**-1
1428	13: 1052.33 cm**-1
1429	14: 1149.56 cm**-1
1430	15: 1167.42 cm**-1
1431	16: 1181.26 cm**-1
1432	17: 1201.51 cm**-1
1433	18: 1328.71 cm**-1
1434	19: 1402.32 cm**-1
1435	20: 1451.48 cm**-1
1436	21: 1472.07 cm**-1
1437	22: 1486.60 cm**-1
1438	23: 1553.45 cm**-1
1439	24: 3028.66 cm**-1
1440	25: 3079.87 cm**-1
1441	26: 3087.71 cm**-1
1442	27: 3090.05 cm**-1
1443	28: 3109.57 cm**-1
1444	29: 3158.99 cm**-1
1445
1446
1447	------------
1448	NORMAL MODES
1449	------------
1450
1451	These modes are the Cartesian displacements weighted by the diagonal matrix
1452	M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom
1453	Thus, these vectors are normalized but not orthogonal
1454
1455	0 1 2 3 4 5
1456	0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1457	1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1458	2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1459	3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1460	4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1461	5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1462	6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1463	7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1464	8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1465	9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1466	10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1467	11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1468	12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1469	13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1470	14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1471	15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1472	16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1473	17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1474	18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1475	19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1476	20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1477	21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1478	22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1479	23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1480	24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1481	25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1482	26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1483	27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1484	28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1485	29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1486	6 7 8 9 10 11
1487	0 0.000430 0.061455 -0.181562 -0.212326 -0.015038 0.038840
1488	1 0.000794 0.088693 0.007125 0.071903 0.038611 0.068115
1489	2 -0.008197 -0.075590 -0.075672 -0.008660 -0.094044 0.005470
1490	3 -0.010691 -0.033388 -0.035618 -0.026020 0.009185 0.032646
1491	4 -0.033221 -0.131340 0.146847 -0.119424 0.102029 0.038481
1492	5 0.035949 0.102614 0.146406 -0.090851 -0.198056 0.007902
1493	6 -0.021740 -0.168791 0.071501 0.119337 -0.171622 0.000863
1494	7 -0.013737 0.101033 -0.036301 -0.047468 -0.111207 -0.029142
1495	8 -0.041162 0.014440 -0.006732 0.103630 0.054058 -0.054355
1496	9 0.027162 0.123688 0.147984 0.111746 0.161880 -0.012683
1497	10 0.036733 -0.104160 -0.075448 0.046101 -0.014816 -0.044750
1498	11 0.018788 -0.003962 -0.004382 -0.055165 0.193163 0.018602
1499	12 -0.054596 0.198490 -0.569772 0.052303 0.109047 -0.411685
1500	13 -0.293478 0.212474 0.139228 -0.002052 -0.120809 0.078477
1501	14 0.441855 -0.294570 -0.169294 0.038090 0.109988 0.102528
1502	15 0.320640 0.272038 0.030421 -0.357802 -0.480484 -0.068950
1503	16 0.494520 -0.025830 -0.242357 0.280580 0.215763 -0.156326
1504	17 -0.003915 -0.211727 -0.254445 0.124002 0.180159 -0.014740
1505	18 -0.237156 -0.171438 -0.202724 -0.245285 0.302405 0.281487
1506	19 -0.138712 0.398067 -0.088993 0.209318 -0.163671 -0.313808
1507	20 -0.510061 -0.021419 -0.223197 0.117545 0.095158 -0.121046
1508	21 -0.015691 -0.030171 -0.079446 -0.025403 0.168891 -0.289555
1509	22 -0.061472 -0.111332 0.193767 -0.276453 0.086268 -0.049630
1510	23 0.079914 0.079794 0.074175 0.157238 -0.162135 0.189210
1511	24 -0.027243 -0.447899 0.341586 -0.218916 -0.178414 -0.471423
1512	25 -0.002536 0.099678 -0.078139 0.007228 -0.067869 0.028145
1513	26 -0.097108 0.107974 0.131535 -0.012155 -0.160442 -0.206533
1514	27 -0.035760 -0.107382 -0.133009 0.439533 -0.376068 0.299338
1515	28 -0.031292 0.384474 -0.128120 0.181517 -0.065247 0.200500
1516	29 -0.049106 -0.091237 -0.251847 0.401775 -0.292181 0.243671
1517	12 13 14 15 16 17
1518	0 0.144604 0.044332 -0.024922 0.013303 -0.001521 -0.024110
1519	1 -0.054210 0.008566 -0.087695 -0.108354 -0.001465 -0.015029
1520	2 0.080878 -0.095089 0.034275 -0.079647 -0.021366 0.052421
1521	3 -0.184830 -0.047994 0.010788 -0.089232 0.022118 0.057538
1522	4 0.048205 -0.002835 0.123265 0.142260 0.009683 0.030815
1523	5 -0.123795 0.053284 -0.046805 0.081137 0.047171 -0.135006
1524	6 -0.064169 0.010689 0.067696 -0.020368 0.087616 -0.027637
1525	7 -0.124299 0.013692 -0.084860 0.016420 0.012619 0.112757
1526	8 0.227070 0.017193 -0.048655 -0.012889 0.132885 -0.003981
1527	9 0.098106 -0.008249 -0.035709 0.036873 -0.039670 -0.001003
1528	10 0.132494 0.014074 0.002313 -0.044570 -0.020897 -0.075152
1529	11 -0.120765 -0.046283 0.049186 -0.019612 -0.064473 0.046459
1530	12 -0.175351 0.114696 0.257714 0.501654 0.011636 -0.026696
1531	13 0.121755 -0.156314 -0.005158 -0.221869 -0.033194 0.097683
1532	14 -0.116065 0.129441 -0.156212 -0.030884 0.029568 -0.115554
1533	15 0.494157 -0.310319 0.248745 -0.001190 -0.069720 0.147302
1534	16 -0.356600 0.108114 0.063507 0.183437 0.053808 -0.000974
1535	17 -0.186555 0.111458 -0.049863 0.028867 0.030801 -0.033460
1536	18 -0.012349 0.330444 -0.259006 0.039008 0.026831 -0.166857
1537	19 -0.117981 -0.188996 0.197785 0.079904 0.010321 0.066278
1538	20 -0.219980 0.069012 0.041284 0.173327 0.038544 -0.059277
1539	21 -0.479302 -0.186440 -0.044319 -0.164959 0.071357 -0.255696
1540	22 -0.037431 -0.277245 -0.062919 0.160239 -0.057543 -0.427792
1541	23 0.064670 0.486052 0.248544 0.083330 0.144718 0.601324
1542	24 -0.036943 0.180758 -0.393295 -0.052314 -0.345564 0.366630
1543	25 -0.077709 -0.076536 -0.119828 0.091039 0.186420 0.134750
1544	26 0.070467 0.445946 0.248758 -0.343588 -0.654714 -0.200408
1545	27 -0.103417 -0.081959 0.118703 0.240003 -0.354326 -0.117775
1546	28 -0.082308 0.136154 0.477230 -0.185012 -0.076425 -0.208808
1547	29 0.109952 -0.214030 -0.384133 0.536064 -0.456497 0.101470
1548	18 19 20 21 22 23
1549	0 -0.007510 -0.112548 -0.081909 0.004463 0.011797 -0.026186
1550	1 0.017914 0.082654 -0.023791 0.025452 -0.022562 0.003371
1551	2 0.026095 0.022320 -0.017206 -0.039865 -0.031690 -0.002996
1552	3 0.059429 -0.028160 0.150696 0.045121 -0.077833 0.156339
1553	4 0.075113 -0.016273 -0.012663 0.018867 -0.011364 0.015089
1554	5 0.027173 -0.014409 0.018132 -0.015732 -0.021843 0.052600
1555	6 -0.097301 0.015125 -0.040302 -0.009897 0.005148 -0.135520
1556	7 -0.068122 0.007246 -0.014403 -0.002320 -0.002889 -0.098385
1557	8 0.005697 0.002308 0.013510 -0.001638 0.002235 0.059752
1558	9 -0.006273 0.000531 -0.000665 0.000460 -0.001688 -0.021566
1559	10 0.006702 -0.007304 0.032105 0.004812 -0.012715 0.021626
1560	11 -0.087529 0.011769 -0.035866 -0.005997 0.019043 -0.055253
1561	12 -0.078301 0.514873 -0.067938 -0.064030 -0.438670 0.128991
1562	13 0.070906 -0.109439 0.054094 -0.370403 -0.031111 -0.035482
1563	14 -0.028498 0.114311 -0.109427 0.568255 0.122798 0.014930
1564	15 0.066157 0.404205 0.346130 0.004353 0.352815 -0.108877
1565	16 0.022717 -0.300906 0.387505 -0.457112 0.258422 -0.052062
1566	17 -0.004940 -0.323026 -0.080848 -0.177171 -0.088693 0.017582
1567	18 0.011054 0.346873 0.252550 -0.165862 0.243315 -0.099845
1568	19 -0.015005 -0.412710 -0.058207 0.402328 0.152051 0.034044
1569	20 -0.001250 0.022068 0.376402 0.226904 0.499379 -0.064872
1570	21 0.801248 0.130684 -0.442738 -0.097592 0.217804 -0.223219
1571	22 -0.195788 -0.043221 0.089603 -0.006060 -0.060173 0.091215
1572	23 0.365175 -0.001685 -0.073542 0.040516 0.012003 -0.009893
1573	24 -0.144944 0.067843 -0.231999 -0.100894 0.247339 0.543470
1574	25 -0.097847 0.024212 -0.063145 -0.020580 0.031336 -0.043410
1575	26 0.120640 -0.072078 0.241913 0.089949 -0.187460 -0.355170
1576	27 -0.014880 0.023479 -0.184866 -0.056176 0.129709 0.165726
1577	28 -0.188128 0.080677 -0.313434 -0.125001 0.289964 0.614821
1578	29 0.235527 -0.048153 0.042762 0.028728 -0.049020 -0.028661
1579	24 25 26 27 28 29
1580	0 -0.046344 0.004072 -0.022390 -0.004592 -0.035765 -0.001245
1581	1 0.017971 0.007497 -0.055098 -0.026744 -0.054929 -0.001722
1582	2 0.003045 0.003577 0.020536 0.074656 -0.048508 -0.001150
1583	3 0.001264 0.003483 0.003753 -0.003288 -0.003600 -0.000400
1584	4 0.001671 -0.017326 0.048865 -0.035675 -0.034511 -0.007101
1585	5 0.001291 -0.009392 0.031572 -0.020947 -0.022116 -0.004215
1586	6 -0.000104 -0.047127 -0.010687 0.006862 0.000298 0.043778
1587	7 -0.000741 -0.032696 -0.013969 0.008885 0.007600 -0.079612
1588	8 0.000169 0.015960 0.002757 -0.001184 0.001649 -0.042023
1589	9 -0.000057 -0.001954 0.000534 -0.000886 -0.000433 -0.000559
1590	10 0.000086 -0.000680 -0.000126 0.000282 0.000149 0.000926
1591	11 -0.000072 -0.000312 -0.000336 -0.000367 0.000429 0.000357
1592	12 -0.085057 -0.013857 0.055006 -0.032305 0.110299 0.001852
1593	13 -0.411136 -0.067759 0.298698 -0.162973 0.614578 0.019537
1594	14 -0.277654 -0.046317 0.214419 -0.090895 0.413473 0.012875
1595	15 0.237078 -0.008667 -0.111330 -0.265167 0.142417 0.004408
1596	16 -0.164777 0.008279 0.059478 0.172663 -0.110750 -0.002956
1597	17 0.535924 -0.020448 -0.218875 -0.567925 0.313855 0.007486
1598	18 0.391221 -0.030527 0.335752 0.348696 0.175787 0.002894
1599	19 0.366203 -0.026911 0.300824 0.310333 0.154087 0.004169
1600	20 -0.292026 0.024551 -0.245582 -0.237371 -0.143183 -0.002403
1601	21 -0.004909 0.018383 -0.043998 0.031919 0.028560 0.010412
1602	22 -0.025471 0.214266 -0.569658 0.408161 0.391438 0.077330
1603	23 -0.018105 0.140071 -0.372910 0.265273 0.255132 0.045116
1604	24 -0.000767 0.020581 0.004267 -0.001601 0.000787 0.040957
1605	25 0.011039 0.661313 0.205752 -0.124091 -0.069900 0.672948
1606	26 0.002088 0.137057 0.039948 -0.023720 -0.011779 0.135741
1607	27 0.001736 0.516624 0.101248 -0.055344 0.014530 -0.553689
1608	28 -0.002435 -0.271685 -0.052370 0.029327 -0.006649 0.268050
1609	29 -0.002774 -0.350844 -0.065428 0.034599 -0.012433 0.360178
1610
1611
1612	-----------
1613	IR SPECTRUM
1614	-----------
1615
1616	Mode freq eps Int T**2 TX TY TZ
1617	cm*-1 L/(molcm) km/mol a.u.
1618	----------------------------------------------------------------------------
1619	6: 193.99 0.000150 0.76 0.000242 (-0.009951 -0.009011 -0.007841)
1620	7: 343.21 0.001116 5.64 0.001015 (-0.023217 0.019978 -0.008771)
1621	8: 404.88 0.001172 5.92 0.000903 (-0.024455 0.017443 -0.000809)
1622	9: 809.87 0.002913 14.72 0.001122 (-0.005639 -0.015129 0.029355)
1623	10: 897.24 0.010384 52.48 0.003612 (-0.032625 0.011173 -0.049218)
1624	11: 911.45 0.000341 1.72 0.000117 (-0.005332 -0.000460 -0.009391)
1625	12: 1026.41 0.005353 27.05 0.001627 (-0.028001 -0.021606 0.019405)
1626	13: 1052.33 0.004251 21.48 0.001261 (-0.001759 -0.011338 0.033599)
1627	14: 1149.56 0.001683 8.51 0.000457 ( 0.002594 0.007484 -0.019853)
1628	15: 1167.42 0.001687 8.52 0.000451 (-0.010903 0.015741 0.009174)
1629	16: 1181.26 0.000238 1.20 0.000063 (-0.002597 -0.000378 0.007489)
1630	17: 1201.51 0.001348 6.81 0.000350 ( 0.000551 0.014419 -0.011912)
1631	18: 1328.71 0.002762 13.96 0.000649 ( 0.001257 -0.002739 0.025288)
1632	19: 1402.32 0.001243 6.28 0.000277 ( 0.006534 -0.012802 -0.008365)
1633	20: 1451.48 0.005583 28.22 0.001200 ( 0.030060 -0.003673 0.016832)
1634	21: 1472.07 0.002184 11.04 0.000463 ( 0.003038 -0.013891 0.016151)
1635	22: 1486.60 0.001450 7.33 0.000304 (-0.004100 0.015731 0.006325)
1636	23: 1553.45 0.003782 19.11 0.000760 ( 0.017938 -0.010335 0.018197)
1637	24: 3028.66 0.004454 22.51 0.000459 (-0.020517 0.005823 0.002007)
1638	25: 3079.87 0.007884 39.84 0.000799 (-0.019100 -0.019219 0.008041)
1639	26: 3087.71 0.005874 29.69 0.000594 (-0.008898 -0.003344 0.022435)
1640	27: 3090.05 0.002851 14.41 0.000288 (-0.001907 -0.015109 0.007481)
1641	28: 3109.57 0.011375 57.48 0.001142 (-0.011749 -0.023630 -0.021098)
1642	29: 3158.99 0.008496 42.94 0.000839 ( 0.012249 -0.022451 -0.013609)
1643
1644	* The epsilon (eps) is given for a Dirac delta lineshape.
1645	** The dipole moment derivative (T) already includes vibrational overlap.
1646
1647	The first frequency considered to be a vibration is 6
1648	The total number of vibrations considered is 24
1649
1650
1651	--------------------------
1652	THERMOCHEMISTRY AT 298.15K
1653	--------------------------
1654
1655	Temperature ... 298.15 K
1656	Pressure ... 1.00 atm
1657	Total Mass ... 58.08 AMU
1658	Quasi RRHO ... True
1659	Cut-Off Frequency ... 1.00 cm^-1
1660
1661	Throughout the following assumptions are being made:
1662	(1) The electronic state is orbitally nondegenerate
1663	(2) There are no thermally accessible electronically excited states
1664	(3) Hindered rotations indicated by low frequency modes are not
1665	treated as such but are treated as vibrations and this may
1666	cause some error
1667	(4) All equations used are the standard statistical mechanics
1668	equations for an ideal gas
1669	(5) All vibrations are strictly harmonic
1670
1671	freq. 193.99 E(vib) ... 0.36
1672	freq. 343.21 E(vib) ... 0.23
1673	freq. 404.88 E(vib) ... 0.19
1674	freq. 809.87 E(vib) ... 0.05
1675	freq. 897.24 E(vib) ... 0.03
1676	freq. 911.45 E(vib) ... 0.03
1677	freq. 1026.41 E(vib) ... 0.02
1678	freq. 1052.33 E(vib) ... 0.02
1679	freq. 1149.56 E(vib) ... 0.01
1680	freq. 1167.42 E(vib) ... 0.01
1681	freq. 1181.26 E(vib) ... 0.01
1682	freq. 1201.51 E(vib) ... 0.01
1683	freq. 1328.71 E(vib) ... 0.01
1684	freq. 1402.32 E(vib) ... 0.00
1685	freq. 1451.48 E(vib) ... 0.00
1686	freq. 1472.07 E(vib) ... 0.00
1687	freq. 1486.60 E(vib) ... 0.00
1688	freq. 1553.45 E(vib) ... 0.00
1689	freq. 3028.66 E(vib) ... 0.00
1690	freq. 3079.87 E(vib) ... 0.00
1691	freq. 3087.71 E(vib) ... 0.00
1692	freq. 3090.05 E(vib) ... 0.00
1693	freq. 3109.57 E(vib) ... 0.00
1694	freq. 3158.99 E(vib) ... 0.00
1695
1696	------------
1697	INNER ENERGY
1698	------------
1699
1700	The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans)
1701	E(el) - is the total energy from the electronic structure calculation
1702	= E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc)
1703	E(ZPE) - the the zero temperature vibrational energy from the frequency calculation
1704	E(vib) - the the finite temperature correction to E(ZPE) due to population
1705	of excited vibrational states
1706	E(rot) - is the rotational thermal energy
1707	E(trans)- is the translational thermal energy
1708
1709	Summary of contributions to the inner energy U:
1710	Electronic energy ... -193.08559758 Eh
1711	Zero point energy ... 0.08563319 Eh 53.74 kcal/mol
1712	Thermal vibrational correction ... 0.00160130 Eh 1.00 kcal/mol
1713	Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol
1714	Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol
1715	-----------------------------------------------------------------------
1716	Total thermal energy -192.99553055 Eh
1717
1718
1719	Summary of corrections to the electronic energy:
1720	(perhaps to be used in another calculation)
1721	Total thermal correction 0.00443385 Eh 2.78 kcal/mol
1722	Non-thermal (ZPE) correction 0.08563319 Eh 53.74 kcal/mol
1723	-----------------------------------------------------------------------
1724	Total correction 0.09006703 Eh 56.52 kcal/mol
1725
1726
1727	--------
1728	ENTHALPY
1729	--------
1730
1731	The enthalpy is H = U + kB*T
1732	kB is Boltzmann's constant
1733	Total thermal energy ... -192.99553055 Eh
1734	Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol
1735	-----------------------------------------------------------------------
1736	Total Enthalpy ... -192.99458634 Eh
1737
1738
1739	Note: Only C1 symmetry has been detected, increase convergence thresholds
1740	if your molecule has a higher symmetry. Symmetry factor of 1.0 is
1741	used for the rotational entropy correction.
1742
1743
1744	Note: Rotational entropy computed according to Herzberg
1745	Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945
1746	Point Group: C1, Symmetry Number: 1
1747	Rotational constants in cm-1: 0.630635 0.224321 0.201657
1748
1749	Vibrational entropy computed according to the QRRHO of S. Grimme
1750	Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1
1751
1752
1753	-------
1754	ENTROPY
1755	-------
1756
1757	The entropy contributions are TS = T(S(el)+S(vib)+S(rot)+S(trans))
1758	S(el) - electronic entropy
1759	S(vib) - vibrational entropy
1760	S(rot) - rotational entropy
1761	S(trans)- translational entropy
1762	The entropies will be listed as multiplied by the temperature to get
1763	units of energy
1764
1765	Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol
1766	Vibrational entropy ... 0.00249295 Eh 1.56 kcal/mol
1767	Rotational entropy ... 0.01118999 Eh 7.02 kcal/mol
1768	Translational entropy ... 0.01810171 Eh 11.36 kcal/mol
1769	-----------------------------------------------------------------------
1770	Final entropy term ... 0.03178465 Eh 19.95 kcal/mol
1771
1772	In case the symmetry of your molecule has not been determined correctly
1773	or in case you have a reason to use a different symmetry number we print
1774	out the resulting rotational entropy values for sn=1,12:
1775
1776	non-linear molecules -----------------------------------
1777	\| sn= 1 \| S(rot)= 0.01118999 Eh 7.02 kcal/mol\|
1778	\| sn= 2 \| S(rot)= 0.01053553 Eh 6.61 kcal/mol\|
1779	\| sn= 3 \| S(rot)= 0.01015270 Eh 6.37 kcal/mol\|
1780	\| sn= 4 \| S(rot)= 0.00988107 Eh 6.20 kcal/mol\|
1781	\| sn= 5 \| S(rot)= 0.00967038 Eh 6.07 kcal/mol\|
1782	\| sn= 6 \| S(rot)= 0.00949824 Eh 5.96 kcal/mol\|
1783	\| sn= 7 \| S(rot)= 0.00935269 Eh 5.87 kcal/mol\|
1784	\| sn= 8 \| S(rot)= 0.00922662 Eh 5.79 kcal/mol\|
1785	\| sn= 9 \| S(rot)= 0.00911541 Eh 5.72 kcal/mol\|
1786	\| sn=10 \| S(rot)= 0.00901593 Eh 5.66 kcal/mol\|
1787	\| sn=11 \| S(rot)= 0.00892594 Eh 5.60 kcal/mol\|
1788	\| sn=12 \| S(rot)= 0.00884378 Eh 5.55 kcal/mol\|
1789	linear molecules ---------------------------------------
1790	\| Dinfh \| S(rot)= 0.00683762 Eh 4.29 kcal/mol\|
1791	\| Cinfv \| S(rot)= 0.00749207 Eh 4.70 kcal/mol\|
1792	--------------------------------------------------------
1793
1794
1795	-------------------
1796	GIBBS FREE ENERGY
1797	-------------------
1798
1799	The Gibbs free energy is G = H - T*S
1800
1801	Total enthalpy ... -192.99458634 Eh
1802	Total entropy correction ... -0.03178465 Eh -19.95 kcal/mol
1803	-----------------------------------------------------------------------
1804	Final Gibbs free energy ... -193.02637099 Eh
1805
1806	For completeness - the Gibbs free energy minus the electronic energy
1807	G-E(el) ... 0.05922659 Eh 37.17 kcal/mol
1808
1809	------------------------
1810	VCD SPECTRUM CALCULATION
1811	------------------------
1812
1813	Calculating the atomic axial tensor (analytic) ... done ( 0.068 sec)
1814
1815	---------------------------------
1816	Mode Freq VCD-Intensity
1817	(1/cm) (1E-44esu^2cm^2)
1818	---------------------------------
1819	6 194.0 5.32
1820	7 343.2 -15.03
1821	8 404.9 -5.96
1822	9 809.9 3.62
1823	10 897.2 18.31
1824	11 911.4 17.52
1825	12 1026.4 -30.49
1826	13 1052.3 13.59
1827	14 1149.6 -11.13
1828	15 1167.4 -1.14
1829	16 1181.3 -3.93
1830	17 1201.5 -6.09
1831	18 1328.7 -16.43
1832	19 1402.3 1.87
1833	20 1451.5 12.29
1834	21 1472.1 2.23
1835	22 1486.6 2.52
1836	23 1553.5 7.16
1837	24 3028.7 1.75
1838	25 3079.9 -4.68
1839	26 3087.7 -23.52
1840	27 3090.1 20.34
1841	28 3109.6 5.66
1842	29 3159.0 -6.29
1843
1844	Maximum memory used throughout the entire PROP-calculation: 48.2 MB
1845
1846	--------------------------------
1847	SUGGESTED CITATIONS FOR THIS RUN
1848	--------------------------------
1849
1850	Below you find a list of papers that are relevant to this ORCA run
1851	We neither can nor want to force you to cite these papers, but we appreciate if you do
1852	You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
1853	The only thing we kindly ask in return is that you cite our papers,
1854	We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
1855
1856	Please note that relegating all ORCA citations to the supporting information does not help us.
1857	SI sections are not indexed - citations you put there will not count into any citation statistics
1858	But we need these citations in order to attract the funding resources that allow us to do what we are doing
1859
1860	Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
1861
1862	In addition to the list printed below, the program has created the file C3H6O.bibtex that contains the list in bibtex format
1863	You can import this file easily into all common literature databanks and citation aid programs
1864
1865
1866	List of essential papers. We consider these as the minimum necessary citations
1867
1868	1. Neese,F.
1869	Software update: the ORCA program system, version 5.0
1870	WIRES Comput. Molec. Sci., 2022 12(1)e1606
1871	doi.org/10.1002/wcms.1606
1872
1873	List of papers to cite with high priority. The work reported in these papers was absolutely
1874	necessary for this run to complete.
1875	Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
1876	Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
1877	Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1878
1879	1. Neese,F.
1880	An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
1881	J. Comp. Chem., 2003 24(14)1740-1747
1882	doi.org/10.1002/jcc.10318
1883	2. Neese,F.; Wennmohs,F.; Hansen,A.; Becker,U.
1884	Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange
1885	Chem. Phys., 2009 356(1-3)98-109
1886	doi.org/10.1016/j.chemphys.2008.10.036
1887	3. Bykov,D.; Petrenko,T.; Izsak,R.; Kossmann,S.; Becker,U.; Valeev,E.; Neese,F.
1888	Efficient implementation of the analytic second derivatives of Hartree-Fock and hybrid DFT energies: a detailed analysis of different approximations
1889	Molec. Phys., 2015 113 1961-1977
1890	doi.org/10.1080/00268976.2015.1025114
1891	4. Garcia-Rates,M.; Neese,F.
1892	Efficient implementation of the analytical second derivatives of hartree-fock and hybrid DFT energies within the framework of the conductor-like polarizable continuum model
1893	J. Comput. Chem., 2019 40 1816-1828
1894	doi.org/10.1002/jcc.25833
1895	5. Garcia-Rates,M.; Neese,F.
1896	Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme
1897	J. Comput. Chem., 2020 41 922-939
1898	doi.org/10.1002/jcc.26139
1899	6. Helmich-Paris,B.; de Souza,B.; Neese,F.; IzsÃ¡k,R.
1900	An improved chain of spheres for exchange algorithm
1901	J. Chem. Phys., 2021 155 104109
1902	doi.org/doi: 10.1063/5.0058766.
1903	7. Neese,F.
1904	The SHARK Integral Generation and Digestion System
1905	J. Comp. Chem., 2022 1-16
1906	doi.org/10.1002/jcc.26942
1907	8. Caldeweyher,E.; Bannwarth,C.; Grimme,S.
1908	Extension of the D3 dispersion coefficient model
1909	J. Chem. Phys., 2017 147 034112-XXXX
1910	doi.org/10.1063/1.4993215
1911	9. Caldeweyher,E.; Ehlert,S.; Hansen,A.; Neugebauer,H.; Spicher,S.; Bannwarth,C.; Grimme,S.
1912	A generally applicable atomic-charge dependent London dispersion correction
1913	J. Chem. Phys., 2019 150 154122-XXXX
1914	doi.org/10.1063/1.5090222
1915	10. Caldeweyher,E.; Mewes,J.; Ehlert,S.; Grimme,S.
1916	Extension and evaluation of the D4 London-dispersion model for periodic systems
1917	Phys. Chem. Chem. Phys., 2020 22(16)8499-8512
1918	doi.org/10.1039/D0CP00502A
1919
1920	List of suggested additional citations. These are papers that are important in the 'surrounding' of
1921	of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1922
1923	1. Izsak,R.; Neese,F.
1924	An overlap fitted chain of spheres exchange method
1925	J. Chem. Phys., 2011 135 144105
1926	doi.org/10.1063/1.3646921
1927	2. Izsak,R.; Hansen,A.; Neese,F.
1928	The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term
1929	Molec. Phys., 2012 110 2413-2417
1930	doi.org/10.1080/00268976.2012.687466
1931	3. Neese,F.
1932	The ORCA program system
1933	WIRES Comput. Molec. Sci., 2012 2(1)73-78
1934	doi.org/10.1002/wcms.81
1935	4. Izsak,R.; Neese,F.; Klopper,W.
1936	Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space
1937	J. Chem. Phys., 2013 139
1938	doi.org/10.1063/1.4819264
1939	5. Neese,F.
1940	Software update: the ORCA program system, version 4.0
1941	WIRES Comput. Molec. Sci., 2018 8(1)1-6
1942	doi.org/10.1002/wcms.1327
1943	6. Neese,F.; Wennmohs,F.; Becker,U.; Riplinger,C.
1944	The ORCA quantum chemistry program package
1945	J. Chem. Phys., 2020 152 Art. No. L224108
1946	doi.org/10.1063/5.0004608
1947
1948	List of optional additional citations
1949
1950	1. Neese,F.
1951	Approximate second-order SCF convergence for spin unrestricted wavefunctions
1952	Chem. Phys. Lett., 2000 325(1-3)93-98
1953	doi.org/10.1016/s0009-2614(00)00662-x
1954
1955	Timings for individual modules:
1956
1957	Sum of individual times ... 544.540 sec (= 9.076 min)
1958	Startup calculation ... 2.952 sec (= 0.049 min) 0.5 %
1959	SCF iterations ... 34.063 sec (= 0.568 min) 6.3 %
1960	Property integrals ... 112.938 sec (= 1.882 min) 20.7 %
1961	SCF Response ... 46.597 sec (= 0.777 min) 8.6 %
1962	Property calculations ... 347.990 sec (= 5.800 min) 63.9 %
1963	**ORCA TERMINATED NORMALLY**
1964	TOTAL RUN TIME: 0 days 0 hours 9 minutes 6 seconds 410 msec

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