Ticket #15974: zn.co-rohf-svpd.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-Páez : 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 SCALAPACK package : Parallel linear algebra routines
145 Shared memory : Shared parallel matrices
146
147
148================================================================================
149
150----- Orbital basis set information -----
151Your calculation utilizes the basis: def2-SVPD
152 F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).
153 D. Rappoport and F. Furche, J. Chem. Phys. 133, 134105 (2010)
154 D. Rappoport, J. Chem. Phys. 155, 124102 (2021).
155
156================================================================================
157 WARNINGS
158 Please study these warnings very carefully!
159================================================================================
160
161
162WARNING: TRAH-SCF with ROHF wave function is not implemented yet
163 ===> : Turning TRAH off
164
165
166================================================================================
167 INPUT FILE
168================================================================================
169NAME = zn.co-rohf-svpd.inp
170| 1> # Zinc-carbonyl complex: ROHF
171| 2> #
172| 3> !ROHF def2-svpd largeprint
173| 4>
174| 5> * int 0 3
175| 6> Zn 0 0 0 0.000000000000 0.00000000 0.00000000
176| 7> C 1 0 0 2.169943986187 0.00000000 0.00000000
177| 8> O 2 1 0 1.182814386389 179.99872836 0.00000000
178| 9> *
179| 10>
180| 11>
181| 12>
182| 13> ****END OF INPUT****
183================================================================================
184
185 ****************************
186 * Single Point Calculation *
187 ****************************
188
189---------------------------------
190CARTESIAN COORDINATES (ANGSTROEM)
191---------------------------------
192 Zn 0.000000 0.000000 0.000000
193 C 2.169944 0.000000 0.000000
194 O 3.352758 0.000026 0.000000
195
196----------------------------
197CARTESIAN COORDINATES (A.U.)
198----------------------------
199 NO LB ZA FRAG MASS X Y Z
200 0 Zn 30.0000 0 65.380 0.000000 0.000000 0.000000
201 1 C 6.0000 0 12.011 4.100600 0.000000 0.000000
202 2 O 8.0000 0 15.999 6.335795 0.000050 0.000000
203
204--------------------------------
205INTERNAL COORDINATES (ANGSTROEM)
206--------------------------------
207 Zn 0 0 0 0.000000000000 0.00000000 0.00000000
208 C 1 0 0 2.169943986187 0.00000000 0.00000000
209 O 2 1 0 1.182814386389 179.99872836 0.00000000
210
211---------------------------
212INTERNAL COORDINATES (A.U.)
213---------------------------
214 Zn 0 0 0 0.000000000000 0.00000000 0.00000000
215 C 1 0 0 4.100599859843 0.00000000 0.00000000
216 O 2 1 0 2.235195257537 179.99872836 0.00000000
217
218---------------------
219BASIS SET INFORMATION
220---------------------
221There are 3 groups of distinct atoms
222
223 Group 1 Type Zn : 14s10p5d1f contracted to 5s4p2d1f pattern {63311/5311/41/1}
224 Group 2 Type C : 8s4p2d contracted to 4s2p2d pattern {5111/31/11}
225 Group 3 Type O : 8s5p2d contracted to 4s3p2d pattern {5111/311/11}
226
227Atom 0Zn basis set group => 1
228Atom 1C basis set group => 2
229Atom 2O basis set group => 3
230
231-------------------------
232BASIS SET IN INPUT FORMAT
233-------------------------
234
235 # Basis set for element : C
236 NewGTO C
237 S 5
238 1 1238.4016938000 0.0055173650
239 2 186.2900499200 0.0410888285
240 3 42.2511763460 0.1822538213
241 4 11.6765579320 0.4682845944
242 5 3.5930506482 0.4457581734
243 S 1
244 1 0.4024514736 1.0000000000
245 S 1
246 1 0.1309018267 1.0000000000
247 P 3
248 1 9.4680970621 0.0568883320
249 2 2.0103545142 0.3129405934
250 3 0.5477100471 0.7606501651
251 P 1
252 1 0.1526861379 1.0000000000
253 D 1
254 1 0.8000000000 1.0000000000
255 S 1
256 1 0.0670535403 1.0000000000
257 D 1
258 1 0.1171318514 1.0000000000
259 end;
260
261 # Basis set for element : O
262 NewGTO O
263 S 5
264 1 2266.1767785000 -0.0053893504
265 2 340.8701019100 -0.0402347214
266 3 77.3631351670 -0.1800818421
267 4 21.4796449400 -0.4682885766
268 5 6.6589433124 -0.4469261716
269 S 1
270 1 0.8097597567 1.0000000000
271 S 1
272 1 0.2553077223 1.0000000000
273 P 3
274 1 17.7215043170 0.0626302488
275 2 3.8635505440 0.3333113849
276 3 1.0480920883 0.7414863830
277 P 1
278 1 0.2764154441 1.0000000000
279 D 1
280 1 1.2000000000 1.0000000000
281 S 1
282 1 0.0765724533 1.0000000000
283 P 1
284 1 0.0690022764 1.0000000000
285 D 1
286 1 0.1799202432 1.0000000000
287 end;
288
289 # Basis set for element : Zn
290 NewGTO Zn
291 S 6
292 1 82000.7116290000 0.0017349108
293 2 12312.4717770000 0.0132968081
294 3 2801.3944193000 0.0659953256
295 4 790.9942430200 0.2300978946
296 5 257.5655107900 0.4681510636
297 6 88.8149334000 0.3628807834
298 S 3
299 1 171.8635371600 -0.1091785902
300 2 20.3025347850 0.6382442545
301 3 8.3464123068 0.4368400112
302 S 3
303 1 14.8475369400 -0.2186922003
304 2 2.4495029507 0.6976597242
305 3 0.9984582182 0.4318545832
306 S 1
307 1 0.1189130794 1.0000000000
308 S 1
309 1 0.0422974288 1.0000000000
310 P 5
311 1 1071.5185372000 0.0088976312
312 2 252.6971215200 0.0666989536
313 3 80.1008291260 0.2604685613
314 4 28.9033931720 0.5121880453
315 5 10.7688998790 0.3309123005
316 P 3
317 1 5.6446212530 0.3348353777
318 2 2.1678291347 0.5532306747
319 3 0.8054089834 0.2322792857
320 D 4
321 1 56.0889391910 0.0350320923
322 2 15.7519089170 0.1879251903
323 3 5.3115812367 0.4496240662
324 4 1.7737904917 0.5552657856
325 D 1
326 1 0.5197558367 1.0000000000
327 P 1
328 1 0.1624550000 1.0000000000
329 F 1
330 1 2.6140000000 1.0000000000
331 P 1
332 1 0.0420227160 1.0000000000
333 end;
334
335------------------------------------------------------------------------------
336 ORCA STARTUP CALCULATIONS
337------------------------------------------------------------------------------
338------------------------------------------------------------------------------
339 ___
340 / \ - P O W E R E D B Y -
341 / \
342 | | | _ _ __ _____ __ __
343 | | | | | | | / \ | _ \ | | / |
344 \ \/ | | | | / \ | | | | | | / /
345 / \ \ | |__| | / /\ \ | |_| | | |/ /
346 | | | | __ | / /__\ \ | / | \
347 | | | | | | | | __ | | \ | |\ \
348 \ / | | | | | | | | | |\ \ | | \ \
349 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
350
351 - O R C A' S B I G F R I E N D -
352 &
353 - I N T E G R A L F E E D E R -
354
355 v1 FN, 2020, v2 2021, v3 2022-2024
356------------------------------------------------------------------------------
357
358
359----------------------
360SHARK INTEGRAL PACKAGE
361----------------------
362
363Number of atoms ... 3
364Number of basis functions ... 77
365Number of shells ... 29
366Maximum angular momentum ... 3
367Integral batch strategy ... SHARK/LIBINT Hybrid
368RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
369Printlevel ... 1
370Contraction scheme used ... SEGMENTED contraction
371Prescreening option ... SCHWARTZ
372 Thresh ... 1.000e-10
373 Tcut ... 1.000e-11
374 Tpresel ... 1.000e-11
375Coulomb Range Separation ... NOT USED
376Exchange Range Separation ... NOT USED
377Multipole approximations ... NOT USED
378Finite Nucleus Model ... NOT USED
379CABS basis ... NOT available
380Auxiliary Coulomb fitting basis ... NOT available
381Auxiliary J/K fitting basis ... NOT available
382Auxiliary Correlation fitting basis ... NOT available
383Auxiliary 'external' fitting basis ... NOT available
384
385Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 29
386Check shell pair data ... done ( 0.0 sec)
387Shell pair information
388Shell pair cut-off parameter TPreSel ... 1.0e-11
389Total number of shell pairs ... 435
390Shell pairs after pre-screening ... 416
391Total number of primitive shell pairs ... 1836
392Primitive shell pairs kept ... 1436
393 la=0 lb=0: 84 shell pairs
394 la=1 lb=0: 111 shell pairs
395 la=1 lb=1: 44 shell pairs
396 la=2 lb=0: 75 shell pairs
397 la=2 lb=1: 53 shell pairs
398 la=2 lb=2: 21 shell pairs
399 la=3 lb=0: 12 shell pairs
400 la=3 lb=1: 9 shell pairs
401 la=3 lb=2: 6 shell pairs
402 la=3 lb=3: 1 shell pairs
403
404Calculating one electron integrals ... done ( 0.0 sec)
405Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 103.250663463780 Eh
406
407Diagonalization of the overlap matrix:
408Smallest eigenvalue ... 4.955e-04
409Time for diagonalization ... 0.000 sec
410Threshold for overlap eigenvalues ... 1.000e-07
411Number of eigenvalues below threshold ... 0
412Time for construction of square roots ... 0.000 sec
413Total time needed ... 0.001 sec
414
415-------------------
416DFT GRID GENERATION
417-------------------
418
419General Integration Accuracy IntAcc ... 4.388
420Radial Grid Type RadialGrid ... OptM3 with GC (2021)
421Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
422Angular grid pruning method GridPruning ... 4 (adaptive)
423Weight generation scheme WeightScheme... mBecke (2022)
424Basis function cutoff BFCut ... 1.0000e-10
425Integration weight cutoff WCut ... 1.0000e-14
426Partially contracted basis set ... off
427Rotationally invariant grid construction ... off
428Angular grids for H and He will be reduced by one unit
429Diffuse basis detected: some atoms will have their outermost
430 angular grid increased by 1.
431Core-polarized basis detected: some atoms will have their core
432 angular grid increased.
433
434Total number of grid points ... 23863
435Total number of batches ... 375
436Average number of points per batch ... 63
437Average number of grid points per atom ... 7954
438Initializing property integral containers ... done ( 0.0 sec)
439
440SHARK setup successfully completed in 0.1 seconds
441
442Maximum memory used throughout the entire STARTUP-calculation: 12.4 MB
443-------------------------------------------------------------------------------
444 ORCA GUESS
445 Start orbitals & Density for SCF / CASSCF
446-------------------------------------------------------------------------------
447
448------------
449SCF SETTINGS
450------------
451Hamiltonian:
452 Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
453
454
455General Settings:
456 Integral files IntName .... zn.co-rohf-svpd
457 Hartree-Fock type HFTyp .... ROHF
458 Total Charge Charge .... 0
459 Multiplicity Mult .... 3
460 Number of Electrons NEL .... 44
461 Basis Dimension Dim .... 77
462 Nuclear Repulsion ENuc .... 103.2506634638 Eh
463
464Convergence Acceleration:
465 AO-DIIS CNVDIIS .... on
466 Start iteration DIISMaxIt .... 12
467 Startup error DIISStart .... 0.200000
468 # of expansion vecs DIISMaxEq .... 5
469 Bias factor DIISBfac .... 1.050
470 Max. coefficient DIISMaxC .... 10.000
471 MO-DIIS CNVKDIIS .... off
472 Trust-Rad. Augm. Hess. CNVTRAH .... off
473 SOSCF CNVSOSCF .... on
474 Start iteration SOSCFMaxIt .... 150
475 Startup grad/error SOSCFStart .... 0.003300
476 Hessian update SOSCFHessUp .... L-BFGS
477 Level Shifting CNVShift .... on
478 Level shift para. LevelShift .... 0.2500
479 Turn off err/grad. ShiftErr .... 0.0010
480 Zerner damping CNVZerner .... off
481 Static damping CNVDamp .... on
482 Fraction old density DampFac .... 0.7000
483 Max. Damping (<1) DampMax .... 0.9800
484 Min. Damping (>=0) DampMin .... 0.0000
485 Turn off err/grad. DampErr .... 0.1000
486
487SCF Procedure:
488 Maximum # iterations MaxIter .... 125
489 SCF integral mode SCFMode .... Direct
490 Integral package .... SHARK and LIBINT hybrid scheme
491 Reset frequency DirectResetFreq .... 20
492 Integral Threshold Thresh .... 1.000e-10 Eh
493 Primitive CutOff TCut .... 1.000e-11 Eh
494
495Convergence Tolerance:
496 Convergence Check Mode ConvCheckMode .... Total+1el-Energy
497 Convergence forced ConvForced .... 0
498 Energy Change TolE .... 1.000e-06 Eh
499 1-El. energy change .... 1.000e-03 Eh
500 Orbital Gradient TolG .... 5.000e-05
501 Orbital Rotation angle TolX .... 5.000e-05
502 DIIS Error TolErr .... 1.000e-06
503
504------------------------------
505INITIAL GUESS: MODEL POTENTIAL
506------------------------------
507Loading Hartree-Fock densities ... done
508Calculating cut-offs ... done
509Initializing the effective Hamiltonian ... done
510Setting up the integral package (SHARK) ... done
511Starting the Coulomb interaction ... done ( 0.0 sec)
512Making the grid ... done ( 0.0 sec)
513Mapping shells ... done
514Starting the XC term evaluation ... done ( 0.0 sec)
515Transforming the Hamiltonian ... done ( 0.0 sec)
516Diagonalizing the Hamiltonian ... done ( 0.0 sec)
517Back transforming the eigenvectors ... done ( 0.0 sec)
518Now organizing SCF variables ...
519-----------------------------
520DETECTED OPEN SHELL STRUCTURE
521-----------------------------
522 There are 2 open shells
523 (1) From orb= 21 to orb= 21 deg= 1 Alpha=1 Beta=0 en= -0.1857
524 (2) From orb= 22 to orb= 23 deg= 2 Alpha=1 Beta=0 en= -0.1377
525 HIGHSPIN case with 2 electrons in 3 orbitals found and Mult=3
526
527-------------------
528FINAL ROHF SETTINGS
529-------------------
530Number of operators ... 2
531 operator 0: 21 orbitals 42 electrons n(mue)= 2.000
532 operator 1: 3 orbitals 2 electrons n(mue)= 0.667
533Vector coupling coefficients a and b (Zerner convention):
534 1.000 1.000 1.000 1.000
535 1.000 0.750 1.000 1.500
536
537
538 => ROHF data were saved in the ROHF file
539
540done
541 ------------------
542 INITIAL GUESS DONE ( 0.0 sec)
543 ------------------
544----------------------
545INITIAL GUESS ORBITALS
546----------------------
547 0 1 2 3 4 5
548 -344.83549 -41.43903 -36.57125 -36.57112 -36.57112 -18.78981
549 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
550 -------- -------- -------- -------- -------- --------
551 0Zn 1s 0.995078 0.341433 0.000057 0.000000 -0.000000 0.000008
552 0Zn 2s 0.015579 -1.045102 -0.000156 -0.000000 0.000000 -0.000018
553 0Zn 3s -0.003523 -0.019360 0.000413 0.000000 -0.000000 0.000110
554 0Zn 4s 0.003553 0.012754 -0.008273 0.000000 -0.000000 -0.021652
555 0Zn 5s -0.000342 -0.001326 -0.003843 0.000000 -0.000000 -0.008548
556 0Zn 1pz 0.000000 0.000000 0.000000 0.992951 0.011816 -0.000000
557 0Zn 1px 0.000021 -0.000008 0.992950 0.000000 -0.000001 -0.000073
558 0Zn 1py 0.000000 0.000000 -0.000001 0.011816 -0.992951 0.000000
559 0Zn 2pz -0.000000 0.000000 0.000000 0.018778 0.000223 0.000000
560 0Zn 2px -0.000072 -0.000259 0.019017 0.000000 -0.000000 0.000228
561 0Zn 2py -0.000000 -0.000000 -0.000000 0.000223 -0.018778 -0.000000
562 0Zn 1dz2 0.000028 0.000095 -0.000083 -0.000000 0.000000 0.000067
563 0Zn 1dxz 0.000000 0.000000 0.000000 0.000061 0.000001 -0.000000
564 0Zn 1dyz -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
565 0Zn 1dx2y2 -0.000048 -0.000164 0.000144 0.000000 -0.000000 -0.000116
566 0Zn 1dxy 0.000000 0.000000 -0.000000 0.000001 -0.000061 -0.000000
567 0Zn 2dz2 -0.000119 -0.000405 0.000328 0.000000 -0.000000 -0.000272
568 0Zn 2dxz -0.000000 -0.000000 0.000000 -0.000218 -0.000003 0.000000
569 0Zn 2dyz 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
570 0Zn 2dx2y2 0.000206 0.000701 -0.000568 -0.000000 0.000000 0.000470
571 0Zn 2dxy -0.000000 -0.000000 0.000000 -0.000003 0.000218 0.000000
572 0Zn 3pz -0.000000 -0.000000 -0.000000 -0.003652 -0.000043 0.000000
573 0Zn 3px 0.001388 0.004819 -0.008022 0.000000 -0.000000 -0.007933
574 0Zn 3py -0.000000 -0.000000 0.000000 -0.000043 0.003652 0.000000
575 0Zn 1f0 0.000000 0.000000 -0.000000 0.000002 0.000000 0.000000
576 0Zn 1f+1 -0.000002 -0.000005 0.000001 0.000000 -0.000000 -0.000018
577 0Zn 1f-1 -0.000000 -0.000000 0.000000 0.000000 -0.000001 0.000000
578 0Zn 1f+2 0.000000 0.000000 0.000000 -0.000003 -0.000000 -0.000000
579 0Zn 1f-2 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
580 0Zn 1f+3 -0.000002 -0.000007 0.000001 0.000000 -0.000000 -0.000023
581 0Zn 1f-3 -0.000000 -0.000000 0.000000 0.000000 -0.000003 0.000000
582 0Zn 4pz -0.000000 0.000000 0.000000 0.001101 0.000013 -0.000000
583 0Zn 4px 0.000137 0.000487 -0.000840 0.000000 -0.000000 -0.005273
584 0Zn 4py -0.000000 -0.000000 0.000000 0.000013 -0.001101 0.000000
585 1C 1s -0.000020 -0.000064 -0.000033 -0.000000 0.000000 0.000548
586 1C 2s 0.000409 0.001354 -0.000461 0.000000 -0.000000 -0.001013
587 1C 3s -0.001008 -0.003661 0.003803 -0.000000 0.000000 0.032723
588 1C 1pz 0.000000 0.000000 -0.000000 -0.000030 -0.000000 -0.000000
589 1C 1px -0.000085 -0.000287 0.000130 0.000000 -0.000000 -0.000431
590 1C 1py 0.000000 0.000000 -0.000000 -0.000000 0.000030 -0.000000
591 1C 2pz -0.000000 -0.000000 0.000000 0.000133 0.000002 0.000000
592 1C 2px 0.000301 0.000905 0.003164 -0.000000 0.000000 0.040217
593 1C 2py -0.000000 -0.000000 0.000000 0.000002 -0.000133 0.000001
594 1C 1dz2 0.000040 0.000144 -0.000266 0.000000 -0.000000 0.000825
595 1C 1dxz -0.000000 -0.000000 0.000000 -0.000062 -0.000001 0.000000
596 1C 1dyz 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
597 1C 1dx2y2 -0.000070 -0.000249 0.000461 -0.000000 0.000000 -0.001428
598 1C 1dxy -0.000000 -0.000000 0.000000 -0.000001 0.000062 -0.000000
599 1C 4s -0.004669 -0.016544 0.028736 -0.000000 0.000000 0.077322
600 1C 2dz2 0.000818 0.002837 -0.003585 0.000000 -0.000000 -0.015728
601 1C 2dxz -0.000000 -0.000000 0.000000 -0.001016 -0.000012 0.000000
602 1C 2dyz -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
603 1C 2dx2y2 -0.001417 -0.004914 0.006210 -0.000000 0.000000 0.027241
604 1C 2dxy -0.000000 -0.000000 0.000000 -0.000012 0.001016 0.000001
605 2O 1s -0.000004 -0.000014 0.000052 -0.000000 0.000000 -0.986022
606 2O 2s -0.000079 -0.000289 0.000865 -0.000000 0.000000 0.058222
607 2O 3s 0.000847 0.003034 -0.006849 0.000000 -0.000000 -0.085198
608 2O 1pz -0.000000 -0.000000 0.000000 -0.000083 -0.000001 0.000000
609 2O 1px -0.000033 -0.000103 0.000089 -0.000000 0.000000 -0.002865
610 2O 1py 0.000000 0.000000 -0.000000 -0.000001 0.000083 -0.000000
611 2O 2pz 0.000000 0.000000 -0.000000 0.000497 0.000006 -0.000000
612 2O 2px 0.000023 -0.000014 0.001223 -0.000000 0.000000 0.012953
613 2O 2py -0.000000 -0.000000 0.000000 0.000006 -0.000497 0.000001
614 2O 1dz2 -0.000001 -0.000006 0.000081 -0.000000 0.000000 -0.000147
615 2O 1dxz 0.000000 0.000000 -0.000000 -0.000050 -0.000001 -0.000000
616 2O 1dyz 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
617 2O 1dx2y2 0.000001 0.000011 -0.000140 0.000000 -0.000000 0.000255
618 2O 1dxy 0.000000 0.000000 -0.000000 -0.000001 0.000050 0.000000
619 2O 4s 0.003273 0.011773 -0.019913 0.000000 -0.000000 -0.050372
620 2O 3pz 0.000000 0.000000 -0.000000 0.000059 0.000001 -0.000000
621 2O 3px -0.000689 -0.002548 0.004359 0.000000 -0.000000 0.007782
622 2O 3py -0.000000 -0.000000 0.000000 0.000001 -0.000059 0.000000
623 2O 2dz2 -0.000035 -0.000131 -0.000021 0.000000 -0.000000 -0.000754
624 2O 2dxz -0.000000 -0.000000 0.000000 0.000139 0.000002 0.000000
625 2O 2dyz 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
626 2O 2dx2y2 0.000060 0.000227 0.000036 -0.000000 0.000000 0.001306
627 2O 2dxy -0.000000 -0.000000 -0.000000 0.000002 -0.000139 0.000000
628 6 7 8 9 10 11
629 -9.91653 -4.50172 -2.95608 -2.95484 -2.95484 -1.08371
630 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
631 -------- -------- -------- -------- -------- --------
632 0Zn 1s 0.000033 0.129923 -0.000186 -0.000000 0.000000 -0.000111
633 0Zn 2s -0.000049 -0.479028 0.000633 0.000000 -0.000000 0.000361
634 0Zn 3s 0.000595 1.084544 -0.001840 -0.000000 0.000000 -0.001239
635 0Zn 4s -0.017295 0.037231 0.008953 0.000000 -0.000000 0.006054
636 0Zn 5s 0.011367 -0.006261 0.005179 0.000000 -0.000000 0.002532
637 0Zn 1pz 0.000000 0.000000 -0.000000 0.000000 -0.409660 0.000000
638 0Zn 1px 0.000049 -0.000250 -0.409535 0.000000 0.000000 0.000505
639 0Zn 1py 0.000000 0.000000 0.000000 0.409660 0.000000 0.000000
640 0Zn 2pz -0.000000 -0.000000 0.000000 -0.000000 1.071944 -0.000000
641 0Zn 2px -0.000137 0.000526 1.071543 -0.000000 -0.000000 -0.001472
642 0Zn 2py -0.000000 -0.000000 -0.000000 -1.071944 -0.000000 -0.000000
643 0Zn 1dz2 -0.000064 0.000067 -0.000196 -0.000000 0.000000 -0.000323
644 0Zn 1dxz 0.000000 -0.000000 0.000000 -0.000000 0.000283 -0.000000
645 0Zn 1dyz -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
646 0Zn 1dx2y2 0.000111 -0.000115 0.000339 -0.000000 -0.000000 0.000559
647 0Zn 1dxy -0.000000 0.000000 0.000000 -0.000283 -0.000000 0.000000
648 0Zn 2dz2 0.000739 -0.000746 -0.000570 0.000000 -0.000000 -0.000113
649 0Zn 2dxz -0.000000 0.000000 0.000000 0.000000 0.000481 0.000000
650 0Zn 2dyz 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
651 0Zn 2dx2y2 -0.001280 0.001292 0.000987 0.000000 0.000000 0.000196
652 0Zn 2dxy 0.000000 -0.000000 -0.000000 -0.000481 -0.000000 0.000000
653 0Zn 3pz -0.000000 0.000000 0.000000 -0.000000 0.010754 0.000000
654 0Zn 3px -0.010568 0.009401 0.015480 0.000000 -0.000000 0.002305
655 0Zn 3py 0.000000 -0.000000 -0.000000 -0.010754 -0.000000 -0.000000
656 0Zn 1f0 0.000000 -0.000000 -0.000000 0.000000 -0.000042 0.000000
657 0Zn 1f+1 0.000010 -0.000023 -0.000062 0.000000 -0.000000 0.000003
658 0Zn 1f-1 -0.000000 -0.000000 -0.000000 0.000012 0.000000 -0.000000
659 0Zn 1f+2 -0.000000 -0.000000 0.000000 -0.000000 0.000048 -0.000000
660 0Zn 1f-2 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
661 0Zn 1f+3 0.000013 -0.000030 -0.000080 0.000000 -0.000000 0.000004
662 0Zn 1f-3 -0.000000 -0.000000 -0.000000 0.000062 0.000000 -0.000000
663 0Zn 4pz -0.000000 -0.000000 -0.000000 0.000000 -0.002195 0.000000
664 0Zn 4px 0.006164 0.001151 0.000557 0.000000 -0.000000 0.001819
665 0Zn 4py -0.000000 -0.000000 -0.000000 0.002195 -0.000000 -0.000000
666 1C 1s -0.984896 -0.000116 -0.000395 -0.000000 -0.000000 -0.138915
667 1C 2s -0.074904 0.001635 0.000739 0.000000 0.000000 0.283023
668 1C 3s 0.035476 -0.010004 -0.003612 -0.000000 0.000000 0.030096
669 1C 1pz 0.000000 0.000000 -0.000000 0.000000 0.000065 0.000000
670 1C 1px -0.007271 -0.000482 -0.000620 0.000000 0.000000 0.220967
671 1C 1py -0.000000 0.000000 0.000000 -0.000065 -0.000000 0.000005
672 1C 2pz -0.000000 0.000000 0.000000 -0.000000 -0.000343 0.000000
673 1C 2px -0.016742 -0.000774 -0.004742 -0.000000 0.000000 -0.008076
674 1C 2py -0.000000 -0.000000 -0.000000 0.000343 0.000000 -0.000000
675 1C 1dz2 0.001891 0.000176 -0.000251 0.000000 -0.000000 -0.016483
676 1C 1dxz -0.000000 0.000000 0.000000 -0.000000 -0.000078 0.000000
677 1C 1dyz 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
678 1C 1dx2y2 -0.003275 -0.000305 0.000434 -0.000000 0.000000 0.028550
679 1C 1dxy -0.000000 -0.000000 -0.000000 0.000078 0.000000 0.000001
680 1C 4s -0.047824 -0.038299 -0.036516 -0.000000 0.000000 -0.007005
681 1C 2dz2 -0.005871 0.005316 0.003613 0.000000 -0.000000 0.006018
682 1C 2dxz -0.000000 0.000000 0.000000 -0.000000 0.001044 0.000000
683 1C 2dyz -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
684 1C 2dx2y2 0.010168 -0.009208 -0.006258 -0.000000 0.000000 -0.010424
685 1C 2dxy 0.000000 -0.000000 -0.000000 -0.001044 -0.000000 -0.000000
686 2O 1s 0.000112 -0.000050 -0.000081 -0.000000 0.000000 0.269109
687 2O 2s 0.000858 -0.000834 -0.001031 -0.000000 0.000000 0.541498
688 2O 3s 0.008139 0.007130 0.006987 0.000000 -0.000000 0.260886
689 2O 1pz -0.000000 0.000000 0.000000 -0.000000 0.000071 0.000000
690 2O 1px -0.001065 0.000055 0.000207 -0.000000 -0.000000 -0.193386
691 2O 1py -0.000000 0.000000 0.000000 -0.000071 0.000000 -0.000004
692 2O 2pz 0.000000 -0.000000 -0.000000 0.000000 -0.000409 -0.000000
693 2O 2px -0.020609 -0.001604 -0.001589 -0.000000 0.000000 -0.013076
694 2O 2py -0.000000 -0.000000 -0.000000 0.000409 -0.000000 -0.000000
695 2O 1dz2 -0.001139 -0.000032 0.000017 -0.000000 0.000000 -0.008344
696 2O 1dxz 0.000000 0.000000 -0.000000 0.000000 0.000005 -0.000000
697 2O 1dyz -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
698 2O 1dx2y2 0.001973 0.000055 -0.000030 -0.000000 -0.000000 0.014451
699 2O 1dxy 0.000000 0.000000 -0.000000 -0.000005 -0.000000 0.000001
700 2O 4s 0.035071 0.030725 0.026139 0.000000 -0.000000 -0.009697
701 2O 3pz 0.000000 -0.000000 -0.000000 0.000000 0.000096 -0.000000
702 2O 3px -0.015002 -0.008049 -0.006311 0.000000 0.000000 0.015881
703 2O 3py -0.000000 -0.000000 -0.000000 -0.000096 -0.000000 0.000000
704 2O 2dz2 -0.004603 -0.000418 0.000067 0.000000 0.000000 0.010863
705 2O 2dxz -0.000000 0.000000 0.000000 -0.000000 -0.000193 0.000000
706 2O 2dyz 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
707 2O 2dx2y2 0.007972 0.000725 -0.000117 -0.000000 -0.000000 -0.018816
708 2O 2dxy 0.000000 -0.000000 0.000000 0.000193 0.000000 -0.000001
709 12 13 14 15 16 17
710 -0.56297 -0.46241 -0.46241 -0.43768 -0.34376 -0.34376
711 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
712 -------- -------- -------- -------- -------- --------
713 0Zn 1s 0.002346 0.000000 0.000000 0.011022 -0.000000 -0.000000
714 0Zn 2s -0.006911 -0.000001 -0.000000 -0.031956 0.000000 0.000000
715 0Zn 3s 0.029021 0.000003 0.000000 0.138593 -0.000000 -0.000000
716 0Zn 4s -0.058234 -0.000005 -0.000000 -0.274284 -0.000004 -0.000002
717 0Zn 5s -0.004170 0.000000 0.000000 -0.020872 -0.000003 -0.000001
718 0Zn 1pz 0.000000 0.000147 -0.001933 -0.000000 0.000114 -0.000269
719 0Zn 1px -0.005672 -0.000000 -0.000000 -0.020626 -0.000000 -0.000000
720 0Zn 1py -0.000000 -0.001933 -0.000147 0.000000 -0.000269 -0.000114
721 0Zn 2pz -0.000000 -0.000440 0.005768 0.000000 -0.000232 0.000549
722 0Zn 2px 0.016851 0.000001 0.000000 0.061688 0.000000 0.000000
723 0Zn 2py 0.000000 0.005768 0.000440 -0.000000 0.000549 0.000232
724 0Zn 1dz2 0.016085 0.000002 0.000000 0.134624 0.000002 0.000001
725 0Zn 1dxz 0.000000 0.002530 -0.033157 0.000000 0.315765 -0.746756
726 0Zn 1dyz 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
727 0Zn 1dx2y2 -0.027859 -0.000004 -0.000000 -0.233176 -0.000004 -0.000002
728 0Zn 1dxy -0.000000 -0.033157 -0.002530 0.000002 -0.746756 -0.315765
729 0Zn 2dz2 0.008856 0.000001 0.000000 0.064112 0.000001 0.000000
730 0Zn 2dxz 0.000000 0.001216 -0.015943 0.000000 0.128997 -0.305067
731 0Zn 2dyz 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
732 0Zn 2dx2y2 -0.015338 -0.000002 -0.000000 -0.111045 -0.000001 -0.000001
733 0Zn 2dxy -0.000000 -0.015943 -0.001216 0.000001 -0.305067 -0.128997
734 0Zn 3pz -0.000000 0.000452 -0.005918 -0.000000 -0.011315 0.026758
735 0Zn 3px -0.027162 -0.000002 -0.000000 -0.102656 -0.000001 -0.000001
736 0Zn 3py 0.000000 -0.005918 -0.000452 0.000000 0.026758 0.011315
737 0Zn 1f0 0.000000 -0.000010 0.000125 0.000000 -0.000088 0.000209
738 0Zn 1f+1 0.000176 0.000000 0.000000 0.000728 0.000000 0.000000
739 0Zn 1f-1 0.000000 0.000050 0.000004 -0.000000 0.000075 0.000032
740 0Zn 1f+2 -0.000000 0.000012 -0.000160 -0.000000 0.000108 -0.000256
741 0Zn 1f-2 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
742 0Zn 1f+3 0.000227 0.000000 0.000000 0.000940 0.000000 0.000000
743 0Zn 1f-3 0.000000 0.000197 0.000015 -0.000000 0.000322 0.000136
744 0Zn 4pz 0.000000 -0.000335 0.004384 0.000000 -0.013693 0.032384
745 0Zn 4px -0.002709 0.000000 0.000000 -0.006444 -0.000002 -0.000001
746 0Zn 4py 0.000000 0.004384 0.000335 0.000000 0.032384 0.013693
747 1C 1s 0.173173 0.000002 0.000000 0.148085 -0.000000 -0.000000
748 1C 2s -0.392077 -0.000004 -0.000000 -0.291448 -0.000000 -0.000000
749 1C 3s -0.140413 -0.000003 -0.000000 -0.207899 0.000001 0.000000
750 1C 1pz 0.000000 0.023250 -0.304713 -0.000000 0.007976 -0.018862
751 1C 1px -0.115029 0.000013 0.000001 0.397021 0.000000 0.000000
752 1C 1py -0.000003 -0.304713 -0.023250 0.000012 -0.018862 -0.007976
753 1C 2pz 0.000000 0.005784 -0.075799 0.000000 0.012676 -0.029977
754 1C 2px 0.036858 0.000006 0.000000 0.254733 0.000006 0.000003
755 1C 2py 0.000000 -0.075799 -0.005784 0.000006 -0.029977 -0.012676
756 1C 1dz2 0.007393 -0.000000 -0.000000 -0.006125 -0.000000 -0.000000
757 1C 1dxz 0.000000 0.002776 -0.036386 -0.000000 -0.003773 0.008922
758 1C 1dyz 0.000000 0.000000 -0.000001 0.000000 -0.000000 0.000000
759 1C 1dx2y2 -0.012805 0.000002 0.000000 0.010608 -0.000000 -0.000000
760 1C 1dxy -0.000001 -0.036386 -0.002776 0.000002 0.008922 0.003773
761 1C 4s 0.077877 0.000005 0.000000 0.379969 0.000022 0.000009
762 1C 2dz2 -0.011712 -0.000000 -0.000000 -0.025314 -0.000003 -0.000001
763 1C 2dxz 0.000000 -0.001222 0.016016 0.000000 -0.041103 0.097206
764 1C 2dyz 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
765 1C 2dx2y2 0.020285 0.000000 0.000000 0.043845 0.000004 0.000002
766 1C 2dxy 0.000001 0.016016 0.001222 0.000000 0.097206 0.041103
767 2O 1s 0.155099 -0.000000 -0.000000 -0.001329 0.000000 0.000000
768 2O 2s 0.328406 -0.000000 -0.000000 0.021389 0.000001 0.000000
769 2O 3s 0.316348 -0.000003 -0.000000 -0.161095 -0.000009 -0.000004
770 2O 1pz 0.000000 0.044743 -0.586408 -0.000000 -0.024415 0.057740
771 2O 1px 0.491398 0.000008 0.000001 -0.262824 -0.000001 -0.000001
772 2O 1py 0.000010 -0.586408 -0.044743 0.000005 0.057740 0.024415
773 2O 2pz -0.000000 0.026259 -0.344148 -0.000000 -0.003480 0.008231
774 2O 2px 0.201040 0.000006 0.000000 -0.055896 0.000000 0.000000
775 2O 2py 0.000004 -0.344148 -0.026259 0.000006 0.008231 0.003480
776 2O 1dz2 0.009254 -0.000000 -0.000000 -0.002707 0.000000 0.000000
777 2O 1dxz -0.000000 -0.001911 0.025049 0.000000 0.000064 -0.000151
778 2O 1dyz 0.000000 -0.000000 0.000001 0.000000 0.000000 -0.000000
779 2O 1dx2y2 -0.016029 -0.000001 -0.000000 0.004689 -0.000000 -0.000000
780 2O 1dxy -0.000001 0.025049 0.001911 -0.000000 -0.000151 -0.000064
781 2O 4s -0.003486 -0.000006 -0.000000 -0.378586 -0.000014 -0.000006
782 2O 3pz -0.000000 0.004043 -0.052985 -0.000000 0.018500 -0.043751
783 2O 3px 0.021140 0.000003 0.000000 0.105312 0.000002 0.000001
784 2O 3py 0.000001 -0.052985 -0.004043 0.000004 -0.043751 -0.018500
785 2O 2dz2 -0.005576 0.000000 0.000000 0.009011 -0.000001 -0.000000
786 2O 2dxz 0.000000 -0.002178 0.028545 0.000000 0.000193 -0.000456
787 2O 2dyz -0.000000 -0.000000 0.000001 -0.000000 -0.000000 0.000001
788 2O 2dx2y2 0.009659 -0.000002 -0.000000 -0.015607 0.000000 0.000000
789 2O 2dxy 0.000000 0.028545 0.002178 -0.000002 -0.000456 -0.000193
790 18 19 20 21 22 23
791 -0.33860 -0.33855 -0.33039 -0.18572 -0.13768 -0.13768
792 2.00000 2.00000 2.00000 0.66667 0.66667 0.66667
793 -------- -------- -------- -------- -------- --------
794 0Zn 1s 0.000000 0.000000 0.008636 -0.029569 -0.000000 -0.000000
795 0Zn 2s -0.000000 -0.000000 -0.024381 0.083035 0.000000 0.000001
796 0Zn 3s 0.000000 0.000000 0.111498 -0.384045 -0.000001 -0.000005
797 0Zn 4s -0.000000 -0.000000 -0.292807 0.824393 0.000002 0.000009
798 0Zn 5s -0.000000 -0.000000 -0.116491 0.298221 0.000001 0.000004
799 0Zn 1pz 0.000000 -0.000000 0.000000 -0.000000 -0.026037 0.005460
800 0Zn 1px -0.000000 -0.000000 -0.010851 -0.022945 -0.000000 -0.000001
801 0Zn 1py 0.000000 0.000000 0.000000 0.000000 -0.005460 -0.026037
802 0Zn 2pz -0.000000 0.000000 -0.000000 0.000000 0.079567 -0.016685
803 0Zn 2px 0.000000 0.000000 0.033359 0.069780 0.000001 0.000004
804 0Zn 2py -0.000000 -0.000000 -0.000000 -0.000001 0.016685 0.079567
805 0Zn 1dz2 -0.000000 0.712333 -0.381818 -0.053282 -0.000000 -0.000002
806 0Zn 1dxz -0.000000 0.000000 -0.000000 -0.000000 0.106974 -0.022432
807 0Zn 1dyz -0.822537 -0.000000 0.000000 -0.000000 -0.000000 0.000000
808 0Zn 1dx2y2 -0.000000 0.411266 0.661327 0.092288 0.000001 0.000004
809 0Zn 1dxy -0.000000 -0.000000 -0.000005 -0.000003 0.022432 0.106974
810 0Zn 2dz2 -0.000000 0.294374 -0.149560 -0.016859 -0.000000 -0.000000
811 0Zn 2dxz -0.000000 0.000000 -0.000000 -0.000000 0.030438 -0.006383
812 0Zn 2dyz -0.339905 -0.000000 0.000000 -0.000000 -0.000000 0.000000
813 0Zn 2dx2y2 -0.000000 0.169957 0.259045 0.029201 0.000000 0.000001
814 0Zn 2dxy -0.000000 -0.000000 -0.000002 -0.000001 0.006383 0.030438
815 0Zn 3pz -0.000000 -0.000000 0.000000 -0.000000 -0.179126 0.037562
816 0Zn 3px -0.000000 -0.000000 -0.147188 -0.151501 -0.000002 -0.000010
817 0Zn 3py 0.000000 -0.000000 0.000000 0.000002 -0.037562 -0.179126
818 0Zn 1f0 0.000000 -0.000000 0.000000 0.000000 0.000449 -0.000094
819 0Zn 1f+1 -0.000000 0.000125 0.000030 0.000333 0.000000 0.000000
820 0Zn 1f-1 0.000000 0.000000 -0.000000 -0.000000 0.000038 0.000184
821 0Zn 1f+2 -0.000000 0.000000 -0.000000 0.000000 -0.000580 0.000122
822 0Zn 1f-2 -0.000179 -0.000000 -0.000000 0.000000 0.000000 -0.000000
823 0Zn 1f+3 0.000000 -0.000096 0.000039 0.000429 0.000000 0.000000
824 0Zn 1f-3 0.000000 0.000000 -0.000000 -0.000000 0.000149 0.000710
825 0Zn 4pz -0.000000 -0.000000 0.000000 0.000000 -0.159237 0.033391
826 0Zn 4px -0.000000 -0.000000 -0.080350 -0.074495 -0.000001 -0.000007
827 0Zn 4py 0.000000 -0.000000 0.000000 0.000002 -0.033391 -0.159237
828 1C 1s 0.000000 0.000000 0.060350 0.089300 0.000000 0.000001
829 1C 2s -0.000000 -0.000000 -0.139067 -0.202399 -0.000000 -0.000002
830 1C 3s -0.000000 -0.000000 -0.129249 -0.248242 -0.000001 -0.000006
831 1C 1pz 0.000000 -0.000000 -0.000000 -0.000000 -0.511962 0.107356
832 1C 1px 0.000000 0.000000 0.121070 0.148804 0.000003 0.000012
833 1C 1py -0.000000 0.000000 0.000003 0.000013 -0.107356 -0.511962
834 1C 2pz -0.000001 -0.000000 -0.000000 -0.000000 -0.386386 0.081023
835 1C 2px 0.000000 0.000000 -0.090724 0.048763 0.000002 0.000009
836 1C 2py 0.000000 -0.000001 0.000001 0.000008 -0.081023 -0.386386
837 1C 1dz2 -0.000000 0.000430 -0.006053 -0.007917 -0.000000 -0.000000
838 1C 1dxz -0.000000 0.000000 0.000000 0.000000 0.016145 -0.003385
839 1C 1dyz -0.000496 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
840 1C 1dx2y2 -0.000000 0.000248 0.010484 0.013712 -0.000000 -0.000000
841 1C 1dxy 0.000000 -0.000000 0.000000 0.000000 0.003385 0.016145
842 1C 4s 0.000000 0.000000 0.200052 -0.115272 0.000005 0.000024
843 1C 2dz2 -0.000000 0.031231 -0.028113 -0.001375 -0.000000 -0.000002
844 1C 2dxz -0.000000 -0.000000 0.000000 0.000000 0.098245 -0.020602
845 1C 2dyz -0.036064 -0.000000 -0.000000 -0.000000 0.000002 -0.000000
846 1C 2dx2y2 -0.000000 0.018031 0.048693 0.002381 0.000000 0.000000
847 1C 2dxy 0.000000 -0.000000 -0.000000 -0.000002 0.020602 0.098245
848 2O 1s 0.000000 0.000000 0.009566 0.020211 0.000000 0.000000
849 2O 2s 0.000000 0.000000 0.023253 0.054250 0.000000 0.000001
850 2O 3s -0.000000 -0.000000 0.044256 0.046693 -0.000000 -0.000002
851 2O 1pz 0.000000 0.000000 0.000000 0.000000 0.356634 -0.074785
852 2O 1px -0.000000 -0.000000 -0.076985 -0.085916 -0.000002 -0.000009
853 2O 1py 0.000000 0.000000 -0.000002 -0.000010 0.074785 0.356634
854 2O 2pz 0.000001 0.000000 0.000000 0.000000 0.256855 -0.053861
855 2O 2px 0.000000 -0.000000 -0.053492 -0.039443 -0.000001 -0.000006
856 2O 2py -0.000000 0.000001 -0.000001 -0.000006 0.053861 0.256855
857 2O 1dz2 -0.000000 0.000555 -0.000587 0.000100 0.000000 0.000000
858 2O 1dxz 0.000000 -0.000000 0.000000 0.000000 0.010793 -0.002263
859 2O 1dyz -0.000641 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
860 2O 1dx2y2 -0.000000 0.000320 0.001017 -0.000173 -0.000000 -0.000000
861 2O 1dxy 0.000000 0.000000 0.000000 -0.000000 0.002263 0.010793
862 2O 4s -0.000000 -0.000000 -0.046759 0.042397 -0.000003 -0.000012
863 2O 3pz 0.000001 0.000000 -0.000000 -0.000000 -0.011504 0.002412
864 2O 3px 0.000000 0.000000 -0.012728 -0.022365 0.000000 0.000002
865 2O 3py -0.000000 0.000001 0.000001 -0.000000 -0.002412 -0.011504
866 2O 2dz2 0.000000 -0.014440 0.004550 0.005305 -0.000000 -0.000000
867 2O 2dxz -0.000001 -0.000000 -0.000000 -0.000000 0.032354 -0.006784
868 2O 2dyz 0.016676 0.000000 0.000000 0.000000 0.000001 -0.000000
869 2O 2dx2y2 0.000000 -0.008337 -0.007880 -0.009189 -0.000000 -0.000001
870 2O 2dxy 0.000000 -0.000001 0.000000 -0.000001 0.006784 0.032354
871 24 25 26 27 28 29
872 -0.03254 -0.03254 0.01445 0.02883 0.07817 0.09525
873 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
874 -------- -------- -------- -------- -------- --------
875 0Zn 1s 0.000000 0.000000 -0.007969 0.017020 0.015688 0.000000
876 0Zn 2s -0.000000 -0.000000 0.021599 -0.045749 -0.041822 -0.000000
877 0Zn 3s 0.000002 0.000002 -0.106907 0.229956 0.213452 0.000000
878 0Zn 4s -0.000010 -0.000009 0.429729 -0.937109 -1.071017 0.000014
879 0Zn 5s -0.000002 -0.000002 1.087969 1.021512 2.124653 0.000015
880 0Zn 1pz 0.033214 -0.035887 0.000000 -0.000000 0.000000 0.007121
881 0Zn 1px -0.000001 -0.000001 0.031865 -0.021048 0.014171 -0.000000
882 0Zn 1py 0.035887 0.033214 0.000000 -0.000000 0.000000 0.021587
883 0Zn 2pz -0.102352 0.110589 -0.000000 0.000000 -0.000000 -0.022302
884 0Zn 2px 0.000002 0.000002 -0.098847 0.065193 -0.044450 0.000000
885 0Zn 2py -0.110589 -0.102352 -0.000001 0.000001 -0.000000 -0.067608
886 0Zn 1dz2 -0.000000 -0.000000 -0.058350 -0.014372 -0.007026 0.000000
887 0Zn 1dxz 0.033530 -0.036228 -0.000000 0.000000 -0.000000 0.008265
888 0Zn 1dyz -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
889 0Zn 1dx2y2 0.000001 0.000001 0.101065 0.024893 0.012170 0.000000
890 0Zn 1dxy 0.036228 0.033530 0.000001 -0.000003 -0.000000 0.025054
891 0Zn 2dz2 -0.000000 -0.000000 -0.012583 -0.002056 0.001009 -0.000000
892 0Zn 2dxz 0.008130 -0.008784 -0.000000 0.000000 -0.000000 0.003692
893 0Zn 2dyz -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
894 0Zn 2dx2y2 0.000000 0.000000 0.021794 0.003561 -0.001748 0.000000
895 0Zn 2dxy 0.008784 0.008130 0.000000 -0.000001 0.000000 0.011192
896 0Zn 3pz 0.294198 -0.317876 0.000000 -0.000000 0.000000 0.108545
897 0Zn 3px -0.000008 -0.000008 0.396148 -0.163839 0.214853 0.000006
898 0Zn 3py 0.317876 0.294198 0.000002 -0.000006 0.000003 0.329055
899 0Zn 1f0 0.000210 -0.000227 0.000000 0.000000 -0.000000 -0.000004
900 0Zn 1f+1 0.000000 0.000000 0.000472 0.000208 -0.000144 -0.000000
901 0Zn 1f-1 0.000094 0.000087 0.000000 -0.000000 0.000000 -0.000004
902 0Zn 1f+2 -0.000273 0.000295 -0.000000 -0.000000 0.000000 0.000004
903 0Zn 1f-2 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
904 0Zn 1f+3 0.000000 0.000000 0.000609 0.000269 -0.000186 -0.000000
905 0Zn 1f-3 0.000360 0.000334 0.000000 -0.000000 0.000000 -0.000017
906 0Zn 4pz 0.477810 -0.516265 0.000000 0.000000 -0.000000 0.020011
907 0Zn 4px -0.000011 -0.000010 1.629763 0.004298 0.590164 0.000010
908 0Zn 4py 0.516265 0.477810 0.000005 -0.000016 -0.000005 0.060664
909 1C 1s -0.000001 -0.000001 0.097219 -0.009011 0.003669 0.000001
910 1C 2s 0.000002 0.000002 -0.244025 0.045708 -0.098982 -0.000003
911 1C 3s -0.000001 -0.000001 -0.078835 -0.394887 0.026263 -0.000019
912 1C 1pz -0.227037 0.245309 -0.000000 0.000000 -0.000000 0.047804
913 1C 1px 0.000005 0.000004 0.133782 0.060868 -0.066334 -0.000003
914 1C 1py -0.245309 -0.227037 -0.000005 0.000010 -0.000002 0.144917
915 1C 2pz -0.162570 0.175654 -0.000000 0.000000 -0.000000 0.173830
916 1C 2px 0.000009 0.000008 0.020054 -0.034982 -0.184240 -0.000014
917 1C 2py -0.175654 -0.162570 -0.000007 0.000006 -0.000011 0.526967
918 1C 1dz2 0.000000 0.000000 -0.004932 0.021116 0.002031 0.000000
919 1C 1dxz -0.002863 0.003094 -0.000000 0.000000 -0.000000 0.005038
920 1C 1dyz 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
921 1C 1dx2y2 -0.000001 -0.000000 0.008543 -0.036573 -0.003517 -0.000001
922 1C 1dxy -0.003094 -0.002863 0.000000 -0.000001 -0.000000 0.015272
923 1C 4s 0.000045 0.000041 -2.695522 0.375796 -4.170896 -0.000073
924 1C 2dz2 -0.000002 -0.000002 0.111498 0.116296 -0.034365 0.000003
925 1C 2dxz 0.054286 -0.058655 -0.000000 0.000000 -0.000000 0.111902
926 1C 2dyz 0.000001 -0.000001 -0.000000 0.000000 -0.000000 0.000003
927 1C 2dx2y2 0.000001 0.000001 -0.193121 -0.201431 0.059522 -0.000022
928 1C 2dxy 0.058655 0.054286 0.000000 -0.000013 0.000003 0.339231
929 2O 1s -0.000001 -0.000001 0.009453 -0.079383 0.052413 0.000001
930 2O 2s -0.000002 -0.000002 0.021871 -0.214728 0.133631 0.000001
931 2O 3s -0.000008 -0.000007 0.127082 -0.165505 0.167661 0.000007
932 2O 1pz 0.106745 -0.115336 0.000000 -0.000000 0.000000 0.049884
933 2O 1px -0.000001 -0.000001 -0.081215 0.033875 0.095924 -0.000001
934 2O 1py 0.115336 0.106745 0.000001 -0.000003 -0.000001 0.151223
935 2O 2pz 0.073716 -0.079649 0.000000 -0.000000 0.000000 -0.003012
936 2O 2px -0.000001 -0.000001 -0.046851 -0.054212 -0.000473 0.000000
937 2O 2py 0.079649 0.073716 -0.000000 -0.000003 -0.000001 -0.009132
938 2O 1dz2 -0.000000 -0.000000 0.001074 -0.000723 0.002268 0.000000
939 2O 1dxz 0.006897 -0.007452 0.000000 -0.000000 0.000000 -0.005110
940 2O 1dyz 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
941 2O 1dx2y2 -0.000000 -0.000000 -0.001860 0.001252 -0.003929 0.000001
942 2O 1dxy 0.007452 0.006897 0.000000 -0.000000 -0.000000 -0.015490
943 2O 4s -0.000019 -0.000018 1.091869 0.600658 2.192681 0.000054
944 2O 3pz -0.035823 0.038706 0.000000 -0.000000 0.000000 -0.457711
945 2O 3px 0.000007 0.000006 -0.187385 0.251744 -1.762526 -0.000011
946 2O 3py -0.038706 -0.035823 -0.000014 0.000006 -0.000029 -1.387550
947 2O 2dz2 -0.000000 -0.000000 0.023671 0.017396 -0.063680 -0.000002
948 2O 2dxz 0.032299 -0.034898 -0.000000 0.000000 -0.000000 0.055367
949 2O 2dyz 0.000001 -0.000001 0.000000 0.000000 0.000000 0.000001
950 2O 2dx2y2 -0.000001 -0.000001 -0.041000 -0.030130 0.110298 -0.000005
951 2O 2dxy 0.034898 0.032299 0.000000 -0.000002 0.000003 0.167845
952 30 31 32 33 34 35
953 0.09525 0.13601 0.14848 0.14848 0.16416 0.20179
954 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
955 -------- -------- -------- -------- -------- --------
956 0Zn 1s 0.000000 0.007496 0.000000 0.000000 0.003451 -0.000000
957 0Zn 2s -0.000000 -0.019893 -0.000001 -0.000000 -0.009672 0.000000
958 0Zn 3s 0.000000 0.102415 0.000003 0.000002 0.045088 -0.000000
959 0Zn 4s 0.000005 -0.637486 0.000001 0.000000 0.825571 0.000000
960 0Zn 5s 0.000005 1.087970 0.000101 0.000076 3.498127 -0.000000
961 0Zn 1pz -0.021587 0.000000 -0.044874 0.059686 -0.000000 0.000001
962 0Zn 1px -0.000000 0.054167 0.000002 0.000001 -0.048440 0.000000
963 0Zn 1py 0.007121 -0.000003 0.059686 0.044874 -0.000002 0.000000
964 0Zn 2pz 0.067608 -0.000000 0.140515 -0.186897 0.000000 -0.000003
965 0Zn 2px 0.000000 -0.169814 -0.000006 -0.000004 0.151025 -0.000000
966 0Zn 2py -0.022302 0.000011 -0.186897 -0.140515 0.000005 -0.000000
967 0Zn 1dz2 0.000000 -0.010967 -0.000000 -0.000000 0.010328 -0.000000
968 0Zn 1dxz -0.025054 -0.000000 0.025924 -0.034481 0.000000 0.000001
969 0Zn 1dyz 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.064145
970 0Zn 1dx2y2 0.000000 0.018995 0.000001 0.000001 -0.017889 -0.000000
971 0Zn 1dxy 0.008265 0.000005 -0.034481 -0.025924 -0.000001 -0.000000
972 0Zn 2dz2 -0.000000 -0.008383 -0.000000 -0.000000 -0.004962 0.000000
973 0Zn 2dxz -0.011192 -0.000000 0.007423 -0.009873 0.000000 0.000000
974 0Zn 2dyz 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.003142
975 0Zn 2dx2y2 0.000000 0.014520 0.000001 0.000001 0.008595 -0.000000
976 0Zn 2dxy 0.003692 0.000001 -0.009873 -0.007423 -0.000000 -0.000000
977 0Zn 3pz -0.329055 0.000000 -0.603553 0.802776 -0.000000 0.000016
978 0Zn 3px 0.000002 0.805049 0.000038 0.000028 -0.144136 0.000000
979 0Zn 3py 0.108545 -0.000044 0.802776 0.603553 -0.000027 0.000000
980 0Zn 1f0 0.000011 -0.000000 0.000102 -0.000136 0.000000 0.000000
981 0Zn 1f+1 -0.000000 -0.000025 -0.000000 -0.000000 -0.001224 0.000000
982 0Zn 1f-1 -0.000001 0.000000 -0.000054 -0.000040 -0.000000 0.000000
983 0Zn 1f+2 -0.000014 0.000000 -0.000130 0.000173 -0.000000 -0.000000
984 0Zn 1f-2 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.001171
985 0Zn 1f+3 -0.000000 -0.000033 -0.000000 -0.000000 -0.001580 -0.000000
986 0Zn 1f-3 -0.000006 0.000000 -0.000213 -0.000160 -0.000000 0.000000
987 0Zn 4pz -0.060664 -0.000000 0.696544 -0.926461 0.000000 -0.000010
988 0Zn 4px 0.000003 -0.114148 0.000040 0.000030 2.669340 -0.000000
989 0Zn 4py 0.020011 0.000071 -0.926461 -0.696544 0.000018 -0.000000
990 1C 1s 0.000000 0.000692 -0.000002 -0.000002 -0.124290 0.000000
991 1C 2s -0.000001 0.085541 0.000010 0.000007 0.311887 -0.000000
992 1C 3s -0.000006 1.262235 0.000110 0.000082 3.016321 -0.000000
993 1C 1pz -0.144917 -0.000000 0.088808 -0.118121 0.000000 -0.000004
994 1C 1px -0.000001 0.010429 0.000003 0.000002 -0.086570 0.000000
995 1C 1py 0.047804 0.000007 -0.118121 -0.088808 0.000002 0.000000
996 1C 2pz -0.526967 -0.000000 0.111363 -0.148123 -0.000000 -0.000006
997 1C 2px -0.000005 0.415163 -0.000000 -0.000000 -0.898066 -0.000000
998 1C 2py 0.173830 0.000019 -0.148123 -0.111363 -0.000010 -0.000000
999 1C 1dz2 0.000000 -0.024452 -0.000001 -0.000001 0.007125 0.000000
1000 1C 1dxz -0.015272 -0.000000 0.011063 -0.014714 0.000000 0.000000
1001 1C 1dyz -0.000001 0.000000 -0.000000 0.000000 -0.000000 -0.042255
1002 1C 1dx2y2 -0.000000 0.042351 0.000002 0.000001 -0.012340 0.000000
1003 1C 1dxy 0.005038 0.000003 -0.014714 -0.011063 -0.000000 -0.000000
1004 1C 4s -0.000024 1.163011 -0.000198 -0.000150-13.088404 -0.000000
1005 1C 2dz2 0.000001 0.026506 0.000010 0.000008 0.583471 0.000000
1006 1C 2dxz -0.339231 -0.000000 0.239540 -0.318608 0.000000 0.000007
1007 1C 2dyz -0.000008 0.000000 -0.000003 0.000004 -0.000000 -0.977176
1008 1C 2dx2y2 -0.000007 -0.045910 -0.000025 -0.000019 -1.010601 0.000000
1009 1C 2dxy 0.111902 0.000032 -0.318608 -0.239540 -0.000010 -0.000000
1010 2O 1s 0.000000 0.032376 0.000001 0.000001 -0.023110 0.000000
1011 2O 2s 0.000000 0.106636 0.000002 0.000001 -0.109746 -0.000000
1012 2O 3s 0.000002 0.032339 0.000026 0.000020 0.618355 0.000000
1013 2O 1pz -0.151223 0.000000 -0.018760 0.024952 0.000000 0.000003
1014 2O 1px -0.000000 -0.147635 -0.000005 -0.000004 0.075458 -0.000000
1015 2O 1py 0.049884 -0.000002 0.024952 0.018760 0.000003 0.000000
1016 2O 2pz 0.009132 0.000000 -0.078819 0.104835 0.000000 0.000007
1017 2O 2px 0.000000 0.133519 0.000005 0.000004 0.043309 -0.000000
1018 2O 2py -0.003012 -0.000005 0.104835 0.078819 -0.000007 0.000000
1019 2O 1dz2 0.000000 -0.003441 -0.000001 -0.000000 -0.006727 0.000000
1020 2O 1dxz 0.015490 0.000000 -0.005554 0.007387 -0.000000 0.000001
1021 2O 1dyz 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.022084
1022 2O 1dx2y2 0.000000 0.005961 0.000000 0.000000 0.011652 0.000000
1023 2O 1dxy -0.005110 -0.000000 0.007387 0.005554 0.000000 -0.000000
1024 2O 4s 0.000018 -2.612542 0.000003 0.000002 5.988867 0.000000
1025 2O 3pz 1.387550 0.000000 -0.351980 0.468163 -0.000000 0.000006
1026 2O 3px -0.000004 2.018600 0.000066 0.000050 -0.898223 -0.000000
1027 2O 3py -0.457711 -0.000010 0.468163 0.351980 -0.000077 0.000000
1028 2O 2dz2 -0.000001 0.068056 0.000005 0.000004 0.065299 0.000000
1029 2O 2dxz -0.167845 -0.000000 0.013079 -0.017396 -0.000000 -0.000001
1030 2O 2dyz -0.000004 -0.000000 0.000001 -0.000002 0.000000 -0.011934
1031 2O 2dx2y2 -0.000002 -0.117876 -0.000006 -0.000004 -0.113102 0.000000
1032 2O 2dxy 0.055367 -0.000002 -0.017396 -0.013079 -0.000001 -0.000000
1033 36 37 38 39 40 41
1034 0.20183 0.28074 0.34489 0.34489 0.41572 0.46451
1035 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1036 -------- -------- -------- -------- -------- --------
1037 0Zn 1s 0.000000 -0.006803 -0.000000 -0.000000 -0.010880 0.001395
1038 0Zn 2s -0.000000 0.017571 0.000001 0.000000 0.026720 -0.002227
1039 0Zn 3s 0.000000 -0.094967 -0.000003 -0.000001 -0.157658 0.025053
1040 0Zn 4s -0.000000 1.553715 0.000025 0.000006 1.660309 -1.911250
1041 0Zn 5s 0.000000 2.552776 -0.000076 -0.000018 0.822135 -1.115428
1042 0Zn 1pz -0.000000 -0.000000 -0.007552 0.032377 0.000000 -0.000000
1043 0Zn 1px -0.000000 0.044686 0.000001 0.000000 0.041507 -0.006617
1044 0Zn 1py -0.000001 -0.000001 -0.032377 -0.007552 0.000001 -0.000000
1045 0Zn 2pz 0.000000 0.000000 0.024222 -0.103841 -0.000000 0.000000
1046 0Zn 2px 0.000000 -0.141771 -0.000003 -0.000001 -0.134137 0.022444
1047 0Zn 2py 0.000003 0.000004 0.103841 0.024222 -0.000003 0.000000
1048 0Zn 1dz2 0.055550 0.010086 -0.000005 -0.000001 -0.077759 0.009943
1049 0Zn 1dxz -0.000000 -0.000000 -0.039909 0.171095 0.000000 -0.000000
1050 0Zn 1dyz 0.000000 -0.000000 0.000000 -0.000002 -0.000000 -0.000000
1051 0Zn 1dx2y2 0.032072 -0.017470 0.000005 0.000001 0.134683 -0.017222
1052 0Zn 1dxy -0.000001 -0.000007 -0.171095 -0.039909 0.000006 0.000000
1053 0Zn 2dz2 -0.002725 0.000084 0.000000 0.000000 0.004962 0.018729
1054 0Zn 2dxz -0.000000 -0.000000 -0.001142 0.004897 -0.000000 0.000000
1055 0Zn 2dyz -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
1056 0Zn 2dx2y2 -0.001573 -0.000145 0.000000 0.000000 -0.008595 -0.032439
1057 0Zn 2dxy -0.000000 -0.000001 -0.004897 -0.001142 0.000001 0.000000
1058 0Zn 3pz 0.000000 -0.000000 -0.196934 0.844277 0.000000 -0.000000
1059 0Zn 3px -0.000000 1.153448 0.000030 0.000007 1.423982 -1.013347
1060 0Zn 3py -0.000016 -0.000033 -0.844277 -0.196934 0.000032 -0.000001
1061 0Zn 1f0 -0.000000 -0.000000 -0.000213 0.000911 0.000000 -0.000000
1062 0Zn 1f+1 -0.000925 -0.000986 0.000000 0.000000 0.000851 0.000483
1063 0Zn 1f-1 -0.000000 -0.000000 -0.000374 -0.000087 0.000000 0.000000
1064 0Zn 1f+2 0.000000 0.000000 0.000275 -0.001178 -0.000000 0.000000
1065 0Zn 1f-2 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
1066 0Zn 1f+3 0.000717 -0.001273 0.000000 0.000000 0.001098 0.000624
1067 0Zn 1f-3 -0.000000 -0.000000 -0.001442 -0.000336 0.000000 0.000000
1068 0Zn 4pz 0.000000 -0.000000 -0.024957 0.106991 0.000000 0.000000
1069 0Zn 4px 0.000000 1.156668 -0.000046 -0.000011 0.289160 -0.675386
1070 0Zn 4py 0.000010 -0.000021 -0.106991 -0.024957 0.000012 -0.000007
1071 1C 1s -0.000000 0.042464 -0.000002 -0.000000 -0.030169 -0.104063
1072 1C 2s 0.000000 -0.086669 0.000003 0.000001 -0.114590 0.120725
1073 1C 3s 0.000000 -0.878875 0.000154 0.000036 3.236946 -4.514274
1074 1C 1pz 0.000000 -0.000000 -0.069942 0.299846 0.000000 -0.000000
1075 1C 1px -0.000000 -0.186721 0.000035 0.000008 0.608212 0.257220
1076 1C 1py 0.000004 -0.000026 -0.299846 -0.069942 0.000014 0.000014
1077 1C 2pz 0.000000 -0.000000 -0.091882 0.393908 -0.000000 0.000000
1078 1C 2px 0.000000 -2.155785 0.000130 0.000030 2.066056 -0.286810
1079 1C 2py 0.000006 -0.000061 -0.393908 -0.091882 0.000098 -0.000067
1080 1C 1dz2 -0.036602 -0.005985 0.000002 0.000000 0.031064 0.001572
1081 1C 1dxz 0.000000 -0.000000 -0.006740 0.028897 0.000000 -0.000000
1082 1C 1dyz -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
1083 1C 1dx2y2 -0.021132 0.010366 -0.000003 -0.000001 -0.053805 -0.002723
1084 1C 1dxy -0.000000 -0.000001 -0.028897 -0.006740 -0.000002 -0.000000
1085 1C 4s -0.000000-15.721433 0.000446 0.000104 -5.259913 4.780212
1086 1C 2dz2 -0.846165 0.541744 0.000031 0.000007 0.284115 -1.106209
1087 1C 2dxz 0.000000 -0.000000 -0.382265 1.638806 0.000000 0.000000
1088 1C 2dyz -0.000000 0.000000 -0.000007 0.000028 -0.000000 0.000000
1089 1C 2dx2y2 -0.488534 -0.938328 0.000002 0.000000 -0.492102 1.916010
1090 1C 2dxy -0.000007 -0.000075 -1.638806 -0.382265 0.000108 -0.000012
1091 2O 1s -0.000000 -0.022662 -0.000002 -0.000000 -0.128152 -0.047818
1092 2O 2s 0.000000 -0.119723 -0.000007 -0.000002 -0.323008 -0.091509
1093 2O 3s -0.000000 0.867513 0.000011 0.000003 -1.534364 -1.104256
1094 2O 1pz 0.000000 0.000000 0.056473 -0.242106 -0.000000 -0.000000
1095 2O 1px 0.000000 -0.202800 0.000019 0.000004 0.335099 -0.021001
1096 2O 1py -0.000003 0.000009 0.242106 0.056473 -0.000005 0.000009
1097 2O 2pz -0.000000 0.000000 0.131687 -0.564553 -0.000000 -0.000000
1098 2O 2px 0.000000 -0.681804 0.000043 0.000010 0.801212 -0.339616
1099 2O 2py -0.000007 0.000003 0.564553 0.131687 -0.000023 0.000023
1100 2O 1dz2 -0.019122 0.005583 -0.000001 -0.000000 -0.009275 -0.030199
1101 2O 1dxz -0.000000 0.000000 0.001770 -0.007586 -0.000000 0.000000
1102 2O 1dyz -0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000000
1103 2O 1dx2y2 -0.011040 -0.009670 0.000000 0.000000 0.016065 0.052307
1104 2O 1dxy -0.000001 0.000000 0.007586 0.001770 0.000001 0.000002
1105 2O 4s 0.000000 12.586875 -0.000501 -0.000117 1.676968 1.131630
1106 2O 3pz -0.000000 0.000000 0.148986 -0.638716 0.000000 -0.000000
1107 2O 3px 0.000000 -4.103815 0.000201 0.000047 -0.391881 -2.329258
1108 2O 3py -0.000006 -0.000104 0.638716 0.148986 -0.000091 0.000026
1109 2O 2dz2 -0.010475 0.047042 -0.000007 -0.000002 -0.089843 -0.683741
1110 2O 2dxz -0.000000 -0.000000 -0.054972 0.235672 -0.000000 0.000000
1111 2O 2dyz -0.000000 0.000000 0.000001 -0.000005 0.000000 -0.000000
1112 2O 2dx2y2 -0.006048 -0.081479 0.000002 0.000000 0.155613 1.184274
1113 2O 2dxy 0.000001 -0.000007 -0.235672 -0.054972 0.000038 0.000021
1114 42 43 44 45 46 47
1115 0.47620 0.47628 0.51181 0.51181 0.55717 0.55717
1116 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1117 -------- -------- -------- -------- -------- --------
1118 0Zn 1s -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
1119 0Zn 2s 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
1120 0Zn 3s -0.000000 -0.000000 0.000001 0.000001 0.000000 0.000000
1121 0Zn 4s -0.000000 0.000000 0.000062 0.000050 0.000105 0.000017
1122 0Zn 5s 0.000000 0.000000 0.000023 0.000019 0.000025 0.000004
1123 0Zn 1pz -0.000001 -0.000000 -0.007577 0.009283 -0.000780 0.004935
1124 0Zn 1px 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
1125 0Zn 1py -0.000000 -0.000001 -0.009283 -0.007577 0.004935 0.000780
1126 0Zn 2pz 0.000002 0.000000 0.024189 -0.029634 0.002507 -0.015872
1127 0Zn 2px -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
1128 0Zn 2py 0.000000 0.000002 0.029634 0.024189 -0.015872 -0.002507
1129 0Zn 1dz2 -0.000000 0.054638 0.000002 0.000002 0.000002 0.000000
1130 0Zn 1dxz -0.000005 -0.000000 -0.044433 0.054435 -0.002386 0.015104
1131 0Zn 1dyz -0.063070 0.000000 -0.000000 0.000000 0.000000 -0.000001
1132 0Zn 1dx2y2 0.000000 0.031545 -0.000003 -0.000002 -0.000002 -0.000000
1133 0Zn 1dxy -0.000000 -0.000005 -0.054435 -0.044433 0.015104 0.002386
1134 0Zn 2dz2 -0.000000 -0.025670 -0.000001 -0.000001 -0.000000 -0.000000
1135 0Zn 2dxz 0.000001 -0.000000 0.023577 -0.028884 0.000409 -0.002589
1136 0Zn 2dyz 0.029621 -0.000000 0.000000 -0.000000 -0.000000 0.000000
1137 0Zn 2dx2y2 0.000000 -0.014821 0.000001 0.000001 -0.000000 -0.000000
1138 0Zn 2dxy 0.000000 0.000001 0.028884 0.023577 -0.002589 -0.000409
1139 0Zn 3pz -0.000020 -0.000000 -0.100128 0.122664 -0.028549 0.180752
1140 0Zn 3px 0.000000 0.000000 0.000015 0.000012 0.000031 0.000005
1141 0Zn 3py -0.000000 -0.000020 -0.122664 -0.100128 0.180752 0.028549
1142 0Zn 1f0 -0.000000 -0.000000 -0.000728 0.000892 0.000041 -0.000258
1143 0Zn 1f+1 -0.000000 -0.000883 -0.000000 -0.000000 -0.000000 -0.000000
1144 0Zn 1f-1 -0.000000 -0.000000 -0.000364 -0.000297 -0.000105 -0.000017
1145 0Zn 1f+2 0.000000 0.000000 0.000940 -0.001152 -0.000053 0.000333
1146 0Zn 1f-2 0.001118 -0.000000 0.000000 -0.000000 -0.000000 0.000000
1147 0Zn 1f+3 0.000000 0.000684 -0.000000 -0.000000 -0.000000 -0.000000
1148 0Zn 1f-3 -0.000000 -0.000000 -0.001411 -0.001151 -0.000408 -0.000064
1149 0Zn 4pz -0.000001 0.000000 0.145126 -0.177791 0.008450 -0.053499
1150 0Zn 4px 0.000000 0.000000 0.000014 0.000012 0.000014 0.000002
1151 0Zn 4py 0.000000 -0.000001 0.177791 0.145126 -0.053499 -0.008450
1152 1C 1s 0.000000 0.000000 -0.000002 -0.000002 0.000001 0.000000
1153 1C 2s -0.000000 -0.000000 0.000017 0.000014 -0.000006 -0.000001
1154 1C 3s 0.000000 0.000000 -0.000155 -0.000126 -0.000097 -0.000015
1155 1C 1pz -0.000008 0.000000 -0.192550 0.235889 0.138760 -0.878521
1156 1C 1px -0.000000 -0.000000 0.000000 0.000000 0.000023 0.000004
1157 1C 1py -0.000000 -0.000008 -0.235889 -0.192550 -0.878521 -0.138760
1158 1C 2pz -0.000005 -0.000000 1.600552 -1.960804 -0.154696 0.979417
1159 1C 2px 0.000000 0.000000 -0.000149 -0.000122 -0.000156 -0.000025
1160 1C 2py 0.000000 -0.000004 1.960804 1.600552 0.979417 0.154696
1161 1C 1dz2 -0.000000 0.011182 -0.000000 -0.000000 0.000000 0.000000
1162 1C 1dxz 0.000000 0.000000 -0.023149 0.028359 -0.002994 0.018956
1163 1C 1dyz -0.012933 0.000000 -0.000001 0.000001 -0.000000 0.000000
1164 1C 1dx2y2 0.000000 0.006456 0.000001 0.000001 -0.000001 -0.000000
1165 1C 1dxy -0.000000 0.000000 -0.028359 -0.023149 0.018956 0.002994
1166 1C 4s 0.000000 -0.000000 -0.000265 -0.000217 -0.000421 -0.000066
1167 1C 2dz2 -0.000000 -0.741871 0.000040 0.000033 0.000065 0.000010
1168 1C 2dxz -0.000040 -0.000000 0.450376 -0.551747 -0.098065 0.620873
1169 1C 2dyz 0.856522 -0.000000 0.000011 -0.000013 -0.000001 0.000006
1170 1C 2dx2y2 0.000000 -0.428319 -0.000096 -0.000078 -0.000124 -0.000020
1171 1C 2dxy 0.000000 -0.000040 0.551747 0.450376 0.620873 0.098065
1172 2O 1s -0.000000 0.000000 0.000002 0.000002 0.000002 0.000000
1173 2O 2s 0.000000 0.000000 0.000001 0.000001 -0.000000 -0.000000
1174 2O 3s -0.000000 0.000000 0.000109 0.000089 0.000131 0.000021
1175 2O 1pz 0.000005 0.000000 -0.112946 0.138367 0.000736 -0.004661
1176 2O 1px 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000000
1177 2O 1py -0.000000 0.000004 -0.138367 -0.112946 -0.004661 -0.000736
1178 2O 2pz 0.000005 -0.000000 -0.282563 0.346162 0.037170 -0.235334
1179 2O 2px 0.000000 0.000000 -0.000019 -0.000016 -0.000022 -0.000003
1180 2O 2py -0.000000 0.000005 -0.346162 -0.282563 -0.235334 -0.037170
1181 2O 1dz2 0.000000 0.035441 -0.000001 -0.000001 -0.000001 -0.000000
1182 2O 1dxz 0.000001 -0.000000 0.029021 -0.035553 -0.000126 0.000798
1183 2O 1dyz -0.040956 0.000000 0.000001 -0.000001 -0.000000 0.000000
1184 2O 1dx2y2 -0.000000 0.020462 -0.000000 -0.000000 0.000001 0.000000
1185 2O 1dxy 0.000000 0.000001 0.035553 0.029021 0.000798 0.000126
1186 2O 4s -0.000000 -0.000000 0.000270 0.000221 0.000360 0.000057
1187 2O 3pz 0.000011 0.000000 -0.980237 1.200869 0.082792 -0.524174
1188 2O 3px 0.000000 0.000000 -0.000057 -0.000046 -0.000084 -0.000013
1189 2O 3py -0.000000 0.000010 -1.200869 -0.980237 -0.524174 -0.082792
1190 2O 2dz2 0.000000 1.118887 -0.000011 -0.000009 -0.000017 -0.000003
1191 2O 2dxz 0.000019 -0.000000 0.983578 -1.204962 0.087878 -0.556376
1192 2O 2dyz -1.291971 0.000000 0.000020 -0.000024 0.000001 -0.000004
1193 2O 2dx2y2 -0.000000 0.645990 -0.000031 -0.000025 0.000038 0.000006
1194 2O 2dxy 0.000000 0.000019 1.204962 0.983578 -0.556376 -0.087878
1195 48 49 50 51 52 53
1196 0.63915 0.75869 0.83589 1.25047 1.25047 1.28858
1197 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1198 -------- -------- -------- -------- -------- --------
1199 0Zn 1s -0.006075 0.008871 0.008402 -0.000000 -0.000000 0.000000
1200 0Zn 2s 0.013891 -0.020368 -0.017419 0.000000 0.000000 -0.000000
1201 0Zn 3s -0.092134 0.134381 0.134894 -0.000001 -0.000002 0.000000
1202 0Zn 4s 5.136450 -2.260894 -2.061635 0.000022 0.000042 0.000000
1203 0Zn 5s 2.936527 0.662561 0.854318 0.000019 0.000036 -0.000000
1204 0Zn 1pz 0.000000 -0.000000 -0.000000 -0.000827 0.000432 0.000000
1205 0Zn 1px 0.025317 -0.016645 -0.003224 0.000000 0.000000 -0.000000
1206 0Zn 1py -0.000000 -0.000000 0.000000 0.000432 0.000827 0.000000
1207 0Zn 2pz -0.000000 0.000000 0.000000 0.003046 -0.001590 -0.000000
1208 0Zn 2px -0.082319 0.056491 0.015167 -0.000001 -0.000001 0.000000
1209 0Zn 2py 0.000000 0.000000 -0.000000 -0.001590 -0.003046 -0.000000
1210 0Zn 1dz2 0.015883 0.074484 0.095222 0.000013 0.000026 0.594039
1211 0Zn 1dxz 0.000000 0.000000 0.000000 -0.218145 0.113879 0.000000
1212 0Zn 1dyz -0.000000 -0.000000 -0.000000 0.000028 -0.000015 -0.000000
1213 0Zn 1dx2y2 -0.027510 -0.129010 -0.164930 0.000006 0.000012 0.342968
1214 0Zn 1dxy -0.000000 -0.000001 0.000001 0.113879 0.218145 -0.000014
1215 0Zn 2dz2 -0.020948 -0.017332 -0.011735 -0.000020 -0.000038 -0.887369
1216 0Zn 2dxz 0.000000 0.000000 0.000000 0.298394 -0.155771 0.000000
1217 0Zn 2dyz 0.000000 0.000000 0.000000 -0.000041 0.000021 0.000000
1218 0Zn 2dx2y2 0.036283 0.030020 0.020326 -0.000009 -0.000017 -0.512323
1219 0Zn 2dxy -0.000001 0.000001 -0.000001 -0.155771 -0.298394 0.000020
1220 0Zn 3pz 0.000000 -0.000000 0.000000 -0.168480 0.087952 0.000000
1221 0Zn 3px 2.272104 -1.338811 -1.381104 0.000011 0.000021 0.000000
1222 0Zn 3py -0.000015 0.000001 0.000001 0.087952 0.168480 -0.000007
1223 0Zn 1f0 -0.000000 -0.000000 0.000000 0.000691 -0.000361 0.000000
1224 0Zn 1f+1 -0.001658 -0.000506 -0.000481 -0.000000 -0.000000 0.000306
1225 0Zn 1f-1 0.000000 -0.000000 0.000000 -0.000149 -0.000285 0.000000
1226 0Zn 1f+2 0.000000 0.000000 -0.000000 -0.000895 0.000467 -0.000000
1227 0Zn 1f-2 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
1228 0Zn 1f+3 -0.002141 -0.000653 -0.000621 -0.000000 -0.000000 -0.000237
1229 0Zn 1f-3 0.000000 -0.000000 0.000000 -0.000571 -0.001094 0.000000
1230 0Zn 4pz 0.000000 0.000000 0.000000 -0.085228 0.044492 0.000000
1231 0Zn 4px 1.623308 0.436038 0.501392 0.000009 0.000018 -0.000000
1232 0Zn 4py -0.000017 0.000004 -0.000003 0.044492 0.085228 -0.000005
1233 1C 1s 0.076775 0.299511 -0.009115 0.000003 0.000005 -0.000000
1234 1C 2s -0.280667 -2.424329 0.127149 -0.000044 -0.000085 0.000000
1235 1C 3s -0.581553 4.751842 0.776042 -0.000028 -0.000053 0.000000
1236 1C 1pz -0.000000 -0.000000 -0.000000 -0.055384 0.028912 0.000000
1237 1C 1px 0.171448 0.008455 1.011221 -0.000013 -0.000025 0.000000
1238 1C 1py 0.000047 -0.000005 0.000018 0.028912 0.055384 -0.000002
1239 1C 2pz 0.000000 0.000000 0.000000 -1.535164 0.801403 0.000000
1240 1C 2px -4.634918 0.467949 -3.422136 -0.000012 -0.000023 0.000000
1241 1C 2py -0.000217 0.000056 -0.000032 0.801403 1.535164 -0.000083
1242 1C 1dz2 0.010278 -0.031383 0.055582 0.000002 0.000005 0.028043
1243 1C 1dxz -0.000000 -0.000000 -0.000000 0.116172 -0.060645 0.000000
1244 1C 1dyz 0.000000 -0.000000 0.000000 0.000005 -0.000003 -0.000000
1245 1C 1dx2y2 -0.017802 0.054357 -0.096271 0.000001 0.000002 0.016191
1246 1C 1dxy 0.000001 0.000002 -0.000005 -0.060645 -0.116172 0.000008
1247 1C 4s -23.489606 0.110973 -1.694321 -0.000169 -0.000324 0.000000
1248 1C 2dz2 2.848901 -0.899218 -0.344433 0.000001 0.000001 0.157414
1249 1C 2dxz 0.000000 0.000000 0.000000 -0.986796 0.515138 0.000000
1250 1C 2dyz 0.000000 -0.000000 0.000000 -0.000012 0.000006 -0.000000
1251 1C 2dx2y2 -4.934442 1.557491 0.596575 -0.000014 -0.000027 0.090883
1252 1C 2dxy -0.000104 0.000025 -0.000014 0.515138 0.986796 -0.000049
1253 2O 1s 0.082499 -0.036722 -0.030248 0.000005 0.000010 -0.000000
1254 2O 2s 0.004976 -0.121169 -0.119300 0.000027 0.000052 -0.000000
1255 2O 3s 4.928724 -1.504607 1.040314 -0.000047 -0.000090 0.000000
1256 2O 1pz -0.000000 -0.000000 -0.000000 -0.796392 0.415741 0.000000
1257 2O 1px 0.023361 -0.432022 0.399984 0.000006 0.000012 -0.000000
1258 2O 1py -0.000008 -0.000005 0.000013 0.415741 0.796392 -0.000040
1259 2O 2pz -0.000000 -0.000000 0.000000 1.821328 -0.950789 -0.000000
1260 2O 2px -0.764975 0.282281 -0.315669 -0.000035 -0.000067 0.000000
1261 2O 2py -0.000025 0.000006 -0.000009 -0.950789 -1.821328 0.000094
1262 2O 1dz2 -0.024502 0.025218 -0.037774 0.000000 0.000001 -0.010351
1263 2O 1dxz 0.000000 0.000000 0.000000 -0.038725 0.020216 -0.000000
1264 2O 1dyz -0.000000 0.000000 -0.000000 -0.000001 0.000001 0.000000
1265 2O 1dx2y2 0.042439 -0.043679 0.065427 -0.000002 -0.000004 -0.005976
1266 2O 1dxy -0.000000 -0.000001 0.000004 0.020216 0.038725 -0.000003
1267 2O 4s 16.132486 -1.577732 1.202448 0.000187 0.000359 -0.000000
1268 2O 3pz -0.000000 -0.000000 -0.000000 0.528306 -0.275792 -0.000000
1269 2O 3px -3.461287 -0.060899 -0.028663 -0.000063 -0.000121 0.000000
1270 2O 3py -0.000104 -0.000003 -0.000001 -0.275792 -0.528306 0.000030
1271 2O 2dz2 -0.123416 -0.258003 0.502464 -0.000022 -0.000042 -0.117652
1272 2O 2dxz 0.000000 0.000000 0.000000 -0.716210 0.373884 0.000000
1273 2O 2dyz -0.000000 0.000000 -0.000000 -0.000023 0.000012 0.000000
1274 2O 2dx2y2 0.213764 0.446875 -0.870293 0.000014 0.000027 -0.067927
1275 2O 2dxy -0.000013 0.000042 -0.000019 0.373884 0.716210 -0.000040
1276 54 55 56 57 58 59
1277 1.28868 1.35244 1.42843 1.42843 1.54687 1.66955
1278 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1279 -------- -------- -------- -------- -------- --------
1280 0Zn 1s -0.000000 -0.000200 0.000000 0.000000 -0.009766 -0.000000
1281 0Zn 2s 0.000000 -0.001391 -0.000000 -0.000000 0.021880 -0.000000
1282 0Zn 3s -0.000000 -0.010440 0.000000 0.000001 -0.150152 -0.000000
1283 0Zn 4s 0.000000 2.152934 0.000005 0.000023 2.333282 -0.000000
1284 0Zn 5s 0.000000 0.336130 -0.000001 -0.000007 -0.179402 -0.000000
1285 0Zn 1pz -0.000000 -0.000000 0.009846 -0.001957 0.000000 0.000000
1286 0Zn 1px 0.000000 -0.002322 -0.000000 -0.000000 0.020887 -0.000000
1287 0Zn 1py 0.000000 0.000000 -0.001957 -0.009846 -0.000000 0.000000
1288 0Zn 2pz 0.000000 0.000000 -0.032127 0.006384 -0.000000 -0.000000
1289 0Zn 2px -0.000000 0.006083 0.000000 0.000001 -0.070433 0.000000
1290 0Zn 2py -0.000000 -0.000000 0.006384 0.032127 0.000000 -0.000000
1291 0Zn 1dz2 0.000000 -0.017319 0.000000 0.000001 0.299954 0.000000
1292 0Zn 1dxz 0.000014 0.000000 -0.611364 0.121489 -0.000000 -0.000003
1293 0Zn 1dyz 0.685931 0.000000 0.000002 -0.000000 -0.000000 0.022074
1294 0Zn 1dx2y2 0.000000 0.029997 0.000001 0.000003 -0.519535 -0.000000
1295 0Zn 1dxy -0.000000 -0.000013 0.121489 0.611364 0.000003 -0.000000
1296 0Zn 2dz2 -0.000000 -0.004255 -0.000001 -0.000003 -0.569519 -0.000000
1297 0Zn 2dxz -0.000019 -0.000000 1.013714 -0.201443 0.000000 0.000004
1298 0Zn 2dyz -1.024649 -0.000000 -0.000004 0.000001 0.000000 -0.042715
1299 0Zn 2dx2y2 -0.000000 0.007371 -0.000001 -0.000004 0.986435 0.000000
1300 0Zn 2dxy 0.000000 0.000022 -0.201443 -1.013714 -0.000004 0.000000
1301 0Zn 3pz 0.000007 -0.000000 0.365258 -0.072583 0.000000 -0.000000
1302 0Zn 3px 0.000000 1.007187 0.000002 0.000011 1.622724 -0.000000
1303 0Zn 3py -0.000000 0.000009 -0.072583 -0.365258 -0.000003 0.000000
1304 0Zn 1f0 -0.000000 -0.000000 0.000763 -0.000152 0.000000 0.000000
1305 0Zn 1f+1 0.000000 -0.001071 -0.000000 -0.000000 0.001272 -0.000000
1306 0Zn 1f-1 0.000000 -0.000000 -0.000064 -0.000321 0.000000 -0.000000
1307 0Zn 1f+2 0.000000 0.000000 -0.000997 0.000198 0.000000 -0.000000
1308 0Zn 1f-2 0.000369 -0.000000 0.000000 -0.000000 -0.000000 0.000485
1309 0Zn 1f+3 -0.000000 -0.001383 -0.000000 -0.000000 0.001642 0.000000
1310 0Zn 1f-3 0.000000 -0.000000 -0.000241 -0.001214 0.000000 0.000000
1311 0Zn 4pz 0.000005 0.000000 0.166573 -0.033101 -0.000000 -0.000001
1312 0Zn 4px 0.000000 0.270827 -0.000000 -0.000001 -0.094039 -0.000000
1313 0Zn 4py 0.000000 0.000013 -0.033101 -0.166573 -0.000000 -0.000000
1314 1C 1s 0.000000 -0.135033 -0.000001 -0.000005 -0.062920 0.000000
1315 1C 2s -0.000000 2.308145 0.000018 0.000088 0.595161 0.000000
1316 1C 3s 0.000000 2.755534 0.000029 0.000144 -0.956016 0.000000
1317 1C 1pz 0.000002 -0.000000 0.080075 -0.015912 0.000000 0.000000
1318 1C 1px 0.000000 0.540460 0.000005 0.000026 -0.138674 0.000000
1319 1C 1py 0.000000 0.000023 -0.015912 -0.080075 -0.000001 0.000000
1320 1C 2pz 0.000083 0.000000 0.389481 -0.077397 -0.000000 0.000001
1321 1C 2px -0.000000 0.265464 0.000009 0.000046 2.014813 0.000000
1322 1C 2py -0.000000 0.000098 -0.077397 -0.389481 -0.000048 0.000000
1323 1C 1dz2 0.000000 -0.124274 -0.000001 -0.000004 -0.167770 0.000000
1324 1C 1dxz -0.000008 -0.000000 -0.156554 0.031110 -0.000000 0.000024
1325 1C 1dyz 0.032388 0.000000 -0.000000 0.000000 0.000000 -1.019218
1326 1C 1dx2y2 0.000000 0.215249 0.000001 0.000007 0.290587 0.000000
1327 1C 1dxy 0.000000 -0.000005 0.031110 0.156554 -0.000020 0.000000
1328 1C 4s -0.000000 -2.479669 0.000022 0.000113 -0.472147 0.000000
1329 1C 2dz2 0.000000 1.276958 0.000005 0.000024 0.706003 -0.000000
1330 1C 2dxz 0.000049 0.000000 1.015288 -0.201756 -0.000000 -0.000004
1331 1C 2dyz 0.181740 0.000000 0.000006 -0.000001 -0.000000 0.223172
1332 1C 2dx2y2 0.000000 -2.211756 -0.000006 -0.000029 -1.222833 0.000000
1333 1C 2dxy -0.000000 0.000050 -0.201756 -1.015288 -0.000020 0.000000
1334 2O 1s 0.000000 -0.097269 -0.000001 -0.000003 -0.087117 0.000000
1335 2O 2s 0.000000 -0.417747 -0.000002 -0.000009 -0.519034 0.000000
1336 2O 3s -0.000000 1.167615 0.000002 0.000009 0.481263 -0.000000
1337 2O 1pz 0.000040 0.000000 0.334544 -0.066480 -0.000000 0.000000
1338 2O 1px 0.000000 -0.648105 -0.000004 -0.000019 0.199456 -0.000000
1339 2O 1py -0.000000 0.000047 -0.066480 -0.334544 -0.000002 -0.000000
1340 2O 2pz -0.000094 -0.000000 -0.874636 0.173806 0.000000 -0.000002
1341 2O 2px -0.000000 2.956625 0.000023 0.000115 0.213446 0.000000
1342 2O 2py 0.000000 -0.000091 0.173806 0.874636 0.000041 -0.000000
1343 2O 1dz2 -0.000000 -0.044089 -0.000000 -0.000001 0.008837 0.000000
1344 2O 1dxz 0.000003 0.000000 0.005891 -0.001171 0.000000 0.000002
1345 2O 1dyz -0.011959 -0.000000 0.000001 -0.000000 0.000000 -0.108185
1346 2O 1dx2y2 -0.000000 0.076364 0.000001 0.000005 -0.015307 0.000000
1347 2O 1dxy -0.000000 0.000006 -0.001171 -0.005891 0.000004 -0.000000
1348 2O 4s 0.000000 -2.262423 -0.000050 -0.000252 -0.471687 -0.000000
1349 2O 3pz -0.000029 -0.000000 -0.359014 0.071342 0.000000 0.000000
1350 2O 3px -0.000000 1.911356 0.000023 0.000116 0.457017 0.000000
1351 2O 3py 0.000000 -0.000024 0.071342 0.359014 0.000022 0.000000
1352 2O 2dz2 -0.000000 0.806533 0.000008 0.000041 -0.107150 -0.000000
1353 2O 2dxz 0.000040 0.000000 0.119253 -0.023698 -0.000000 -0.000002
1354 2O 2dyz -0.135826 -0.000000 0.000011 -0.000002 0.000000 0.125273
1355 2O 2dx2y2 -0.000000 -1.396957 -0.000009 -0.000047 0.185589 -0.000000
1356 2O 2dxy -0.000000 -0.000017 -0.023698 -0.119253 -0.000039 0.000000
1357 60 61 62 63 64 65
1358 1.66962 1.75182 1.76491 1.76491 2.35388 2.62506
1359 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1360 -------- -------- -------- -------- -------- --------
1361 0Zn 1s 0.000000 0.001300 0.000000 -0.000000 -0.006647 -0.000000
1362 0Zn 2s -0.000000 -0.003784 -0.000000 0.000001 0.016193 0.000000
1363 0Zn 3s 0.000000 0.016457 0.000000 -0.000006 -0.097221 -0.000000
1364 0Zn 4s -0.000000 -2.780080 -0.000002 0.000048 1.155583 0.000000
1365 0Zn 5s 0.000000 -1.187036 0.000001 -0.000015 0.072220 0.000000
1366 0Zn 1pz 0.000000 0.000000 0.002391 0.000093 0.000000 -0.000000
1367 0Zn 1px -0.000000 -0.013010 -0.000000 0.000001 0.018605 0.000000
1368 0Zn 1py -0.000000 0.000000 -0.000093 0.002391 -0.000000 0.000000
1369 0Zn 2pz -0.000000 -0.000000 -0.007357 -0.000287 -0.000000 0.000000
1370 0Zn 2px 0.000000 0.041393 0.000000 -0.000003 -0.061996 -0.000000
1371 0Zn 2py 0.000000 -0.000001 0.000287 -0.007357 0.000001 -0.000000
1372 0Zn 1dz2 0.019113 0.039109 -0.000000 0.000010 0.110941 -0.000000
1373 0Zn 1dxz -0.000000 -0.000000 -0.062619 -0.002444 0.000000 0.000001
1374 0Zn 1dyz 0.000000 -0.000000 0.000001 0.000000 0.000000 0.012200
1375 0Zn 1dx2y2 0.011035 -0.067740 0.000001 -0.000019 -0.192155 -0.000000
1376 0Zn 1dxy 0.000003 -0.000006 0.002444 -0.062619 0.000002 -0.000000
1377 0Zn 2dz2 -0.036988 -0.092782 0.000001 -0.000020 -0.242842 0.000000
1378 0Zn 2dxz 0.000000 0.000000 0.096724 0.003775 -0.000000 -0.000002
1379 0Zn 2dyz -0.000000 0.000000 -0.000002 -0.000000 -0.000000 -0.028473
1380 0Zn 2dx2y2 -0.021355 0.160703 -0.000001 0.000038 0.420615 0.000000
1381 0Zn 2dxy -0.000004 0.000013 -0.003775 0.096724 -0.000004 0.000000
1382 0Zn 3pz 0.000000 0.000000 0.052470 0.002048 0.000000 -0.000003
1383 0Zn 3px -0.000000 -0.953835 -0.000002 0.000048 0.816912 0.000000
1384 0Zn 3py 0.000000 0.000018 -0.002048 0.052470 -0.000003 0.000000
1385 0Zn 1f0 0.000000 -0.000000 -0.000563 -0.000022 0.000000 -0.000000
1386 0Zn 1f+1 0.000384 0.001659 -0.000000 0.000000 0.003983 -0.000000
1387 0Zn 1f-1 -0.000000 -0.000000 0.000009 -0.000229 -0.000000 -0.000000
1388 0Zn 1f+2 -0.000000 0.000000 0.000726 0.000028 -0.000000 0.000000
1389 0Zn 1f-2 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000739
1390 0Zn 1f+3 -0.000297 0.002142 -0.000000 0.000000 0.005142 -0.000000
1391 0Zn 1f-3 -0.000000 -0.000000 0.000035 -0.000890 -0.000000 0.000000
1392 0Zn 4pz 0.000000 0.000000 0.051804 0.002022 -0.000000 -0.000000
1393 0Zn 4px 0.000000 -0.691186 0.000000 -0.000009 0.014156 0.000000
1394 0Zn 4py 0.000001 0.000008 -0.002022 0.051804 0.000001 0.000000
1395 1C 1s 0.000000 0.004310 0.000000 -0.000002 -0.013029 -0.000000
1396 1C 2s -0.000000 0.228995 -0.000001 0.000027 0.879190 0.000000
1397 1C 3s 0.000000 5.656892 -0.000004 0.000105 -0.623757 -0.000000
1398 1C 1pz 0.000000 -0.000000 -0.007542 -0.000294 -0.000000 -0.000000
1399 1C 1px 0.000000 0.343636 -0.000000 0.000003 -0.068366 0.000000
1400 1C 1py -0.000000 0.000001 0.000294 -0.007542 -0.000001 0.000000
1401 1C 2pz -0.000000 0.000000 1.469470 0.057348 -0.000000 -0.000002
1402 1C 2px -0.000000 6.356581 -0.000007 0.000169 0.153202 -0.000000
1403 1C 2py -0.000001 0.000079 -0.057348 1.469470 -0.000006 -0.000000
1404 1C 1dz2 -0.882674 -0.165817 0.000001 -0.000015 0.542406 0.000000
1405 1C 1dxz -0.000000 0.000000 0.956749 0.037339 0.000000 0.000004
1406 1C 1dyz -0.000000 0.000000 0.000023 0.000001 -0.000000 -0.165417
1407 1C 1dx2y2 -0.509612 0.287203 0.000001 -0.000022 -0.939474 0.000000
1408 1C 1dxy -0.000025 -0.000007 -0.037339 0.956749 -0.000039 -0.000000
1409 1C 4s 0.000000 11.464051 -0.000005 0.000120 -1.356135 -0.000000
1410 1C 2dz2 0.193299 -2.094155 0.000000 -0.000008 0.403560 0.000000
1411 1C 2dxz 0.000000 0.000000 0.480755 0.018762 0.000000 -0.000009
1412 1C 2dyz 0.000000 -0.000000 0.000008 0.000000 0.000000 0.197312
1413 1C 2dx2y2 0.111601 3.627183 -0.000000 -0.000002 -0.698986 -0.000000
1414 1C 2dxy 0.000004 0.000070 -0.018762 0.480755 -0.000004 -0.000000
1415 2O 1s 0.000000 0.299745 -0.000000 0.000003 0.120896 -0.000000
1416 2O 2s 0.000000 2.614699 -0.000001 0.000036 0.734199 -0.000000
1417 2O 3s -0.000000-10.583552 0.000008 -0.000203 -0.004964 0.000000
1418 2O 1pz 0.000000 0.000000 0.178174 0.006954 0.000000 -0.000001
1419 2O 1px -0.000000 -0.041655 -0.000000 0.000005 -0.677287 0.000000
1420 2O 1py -0.000000 -0.000022 -0.006954 0.178174 -0.000014 -0.000000
1421 2O 2pz -0.000000 -0.000000 -1.191131 -0.046486 -0.000000 0.000003
1422 2O 2px -0.000000 2.351989 -0.000003 0.000085 0.754459 -0.000000
1423 2O 2py 0.000002 0.000137 0.046486 -1.191131 0.000008 0.000000
1424 2O 1dz2 -0.093658 -0.065054 0.000000 -0.000002 0.048120 -0.000000
1425 2O 1dxz 0.000000 -0.000000 -0.298256 -0.011640 -0.000000 -0.000022
1426 2O 1dyz -0.000000 0.000000 -0.000006 -0.000000 -0.000000 1.034123
1427 2O 1dx2y2 -0.054074 0.112677 -0.000001 0.000016 -0.083346 -0.000000
1428 2O 1dxy -0.000002 0.000011 0.011640 -0.298256 -0.000012 -0.000000
1429 2O 4s -0.000000 -8.851502 0.000006 -0.000144 0.620527 0.000000
1430 2O 3pz -0.000000 -0.000000 -0.568316 -0.022179 0.000000 0.000002
1431 2O 3px -0.000000 1.763817 -0.000002 0.000054 0.066419 -0.000000
1432 2O 3py 0.000000 0.000095 0.022179 -0.568316 -0.000008 0.000000
1433 2O 2dz2 0.108455 -0.000117 0.000000 -0.000004 0.181406 0.000000
1434 2O 2dxz -0.000000 0.000000 0.964000 0.037622 -0.000000 0.000008
1435 2O 2dyz 0.000000 0.000000 0.000022 0.000001 -0.000000 -0.393980
1436 2O 2dx2y2 0.062616 0.000203 0.000001 -0.000038 -0.314205 0.000000
1437 2O 2dxy 0.000002 -0.000041 -0.037622 0.964000 -0.000013 -0.000000
1438 66 67 68 69 70 71
1439 2.62535 2.95529 2.95529 3.50827 6.44972 6.44998
1440 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1441 -------- -------- -------- -------- -------- --------
1442 0Zn 1s -0.000000 -0.000000 0.000000 0.000675 0.000000 0.000000
1443 0Zn 2s 0.000000 0.000000 -0.000001 -0.002701 -0.000000 -0.000000
1444 0Zn 3s -0.000000 -0.000000 0.000003 0.005677 0.000000 0.000000
1445 0Zn 4s 0.000000 0.000000 -0.000055 -0.274916 0.000000 -0.000000
1446 0Zn 5s -0.000000 -0.000000 -0.000001 -0.391559 0.000000 -0.000000
1447 0Zn 1pz 0.000000 0.002957 -0.000000 -0.000000 -0.000000 0.000000
1448 0Zn 1px 0.000000 0.000000 -0.000001 -0.007488 -0.000000 -0.000000
1449 0Zn 1py 0.000000 0.000000 -0.002957 0.000000 -0.000000 -0.000281
1450 0Zn 2pz -0.000000 -0.009443 0.000000 0.000000 0.000000 -0.000000
1451 0Zn 2px -0.000000 -0.000000 0.000002 0.023710 0.000000 0.000000
1452 0Zn 2py -0.000000 -0.000000 0.009443 -0.000000 0.000000 0.000900
1453 0Zn 1dz2 0.010561 0.000000 -0.000002 -0.004802 0.000000 0.000000
1454 0Zn 1dxz -0.000000 -0.026947 0.000000 0.000000 0.000000 -0.000000
1455 0Zn 1dyz 0.000000 0.000000 0.000000 -0.000000 -0.000435 0.000000
1456 0Zn 1dx2y2 0.006098 -0.000000 0.000005 0.008318 0.000000 0.000000
1457 0Zn 1dxy -0.000001 -0.000000 0.026947 -0.000000 0.000000 0.001636
1458 0Zn 2dz2 -0.024651 -0.000000 0.000006 -0.008458 -0.000000 -0.000000
1459 0Zn 2dxz 0.000000 0.055728 -0.000000 -0.000000 -0.000000 0.000000
1460 0Zn 2dyz -0.000000 -0.000000 -0.000000 0.000000 0.000896 -0.000000
1461 0Zn 2dx2y2 -0.014232 0.000000 -0.000012 0.014649 -0.000000 -0.000000
1462 0Zn 2dxy 0.000002 0.000000 -0.055728 0.000001 -0.000000 -0.004488
1463 0Zn 3pz 0.000000 0.056033 -0.000000 -0.000000 -0.000000 0.000000
1464 0Zn 3px 0.000000 0.000000 -0.000034 -0.019821 0.000000 -0.000000
1465 0Zn 3py 0.000003 0.000000 -0.056033 0.000003 -0.000000 -0.006801
1466 0Zn 1f0 0.000000 0.000433 0.000000 -0.000000 0.000012 -0.000000
1467 0Zn 1f+1 0.000585 0.000000 -0.000000 -0.000343 0.000000 -0.000278
1468 0Zn 1f-1 0.000000 -0.000000 -0.000178 -0.000000 0.000000 0.140626
1469 0Zn 1f+2 -0.000000 -0.000561 -0.000000 0.000000 -0.000013 0.000000
1470 0Zn 1f-2 0.000000 0.000000 0.000000 -0.000000 1.000010 -0.000000
1471 0Zn 1f+3 -0.000453 0.000000 -0.000000 -0.000442 0.000000 0.000226
1472 0Zn 1f-3 0.000000 -0.000000 -0.000686 -0.000000 0.000000 0.990100
1473 0Zn 4pz -0.000000 -0.028374 -0.000000 0.000000 -0.000000 0.000000
1474 0Zn 4px -0.000000 -0.000000 0.000000 -0.208827 0.000000 0.000000
1475 0Zn 4py 0.000000 0.000000 0.028374 0.000004 -0.000000 -0.002195
1476 1C 1s -0.000000 -0.000000 0.000001 -0.167242 -0.000000 -0.000000
1477 1C 2s 0.000000 0.000000 -0.000016 1.564975 0.000000 0.000001
1478 1C 3s -0.000000 -0.000000 0.000020 2.481307 0.000000 0.000003
1479 1C 1pz 0.000000 0.204225 0.000000 0.000000 -0.000000 0.000000
1480 1C 1px -0.000000 0.000000 0.000008 1.095567 0.000000 0.000000
1481 1C 1py 0.000000 0.000000 -0.204225 0.000024 -0.000000 -0.003702
1482 1C 2pz 0.000000 0.103794 -0.000000 -0.000000 -0.000000 -0.000000
1483 1C 2px -0.000000 -0.000000 -0.000012 2.551967 0.000000 0.000001
1484 1C 2py 0.000002 0.000000 -0.103794 0.000053 0.000000 0.025861
1485 1C 1dz2 -0.143222 -0.000000 -0.000003 -0.374872 -0.000000 -0.000001
1486 1C 1dxz 0.000000 0.657517 0.000000 -0.000000 -0.000000 -0.000000
1487 1C 1dyz -0.000000 0.000015 0.000000 0.000000 0.001332 0.000000
1488 1C 1dx2y2 -0.082689 -0.000000 0.000034 0.649297 0.000000 -0.000000
1489 1C 1dxy -0.000004 0.000000 -0.657517 0.000029 0.000000 0.002272
1490 1C 4s -0.000000 0.000000 0.000073 3.104605 -0.000000 0.000002
1491 1C 2dz2 0.170858 0.000000 -0.000020 -0.381625 0.000000 0.000003
1492 1C 2dxz 0.000000 0.075920 -0.000000 -0.000000 -0.000000 0.000000
1493 1C 2dyz 0.000000 0.000000 0.000000 -0.000000 -0.008891 0.000000
1494 1C 2dx2y2 0.098645 -0.000000 0.000036 0.660995 -0.000000 0.000001
1495 1C 2dxy 0.000009 0.000000 -0.075920 0.000022 -0.000000 -0.006784
1496 2O 1s -0.000000 -0.000000 -0.000000 0.019855 0.000000 0.000000
1497 2O 2s -0.000000 -0.000000 -0.000000 0.646400 0.000000 0.000000
1498 2O 3s 0.000000 0.000000 -0.000018 -4.292388 -0.000000 -0.000002
1499 2O 1pz 0.000000 0.011756 -0.000000 -0.000000 -0.000000 -0.000000
1500 2O 1px -0.000000 0.000000 0.000004 0.205726 0.000000 -0.000000
1501 2O 1py 0.000001 0.000000 -0.011756 0.000004 0.000000 0.001303
1502 2O 2pz -0.000000 -0.361427 0.000000 0.000000 0.000000 0.000000
1503 2O 2px 0.000000 -0.000000 -0.000016 2.110586 0.000000 0.000002
1504 2O 2py -0.000003 -0.000000 0.361427 0.000051 -0.000000 -0.005845
1505 2O 1dz2 0.895582 0.000000 -0.000001 0.637327 0.000000 0.000000
1506 2O 1dxz -0.000000 1.058781 0.000000 -0.000000 -0.000000 0.000000
1507 2O 1dyz 0.000000 0.000023 -0.000000 -0.000000 -0.001238 0.000000
1508 2O 1dx2y2 0.517064 -0.000000 0.000047 -1.103883 -0.000000 0.000000
1509 2O 1dxy 0.000022 0.000000 -1.058781 -0.000048 -0.000000 -0.001383
1510 2O 4s 0.000000 0.000000 -0.000040 -3.154241 -0.000000 -0.000003
1511 2O 3pz -0.000000 0.029558 0.000000 0.000000 0.000000 0.000000
1512 2O 3px -0.000000 -0.000000 0.000003 0.764427 0.000000 0.000002
1513 2O 3py -0.000002 -0.000000 -0.029558 0.000023 -0.000000 -0.007719
1514 2O 2dz2 -0.341171 -0.000000 -0.000000 0.057777 0.000000 -0.000001
1515 2O 2dxz 0.000000 -0.089069 -0.000000 -0.000000 -0.000000 -0.000000
1516 2O 2dyz -0.000000 -0.000001 0.000000 0.000000 0.005759 -0.000000
1517 2O 2dx2y2 -0.196975 0.000000 -0.000002 -0.100073 -0.000000 -0.000002
1518 2O 2dxy -0.000008 0.000000 0.089069 -0.000007 0.000000 0.012889
1519 72 73 74 75 76
1520 6.44998 6.44999 6.45034 6.45034 6.45232
1521 0.00000 0.00000 0.00000 0.00000 0.00000
1522 -------- -------- -------- -------- --------
1523 0Zn 1s 0.000000 0.000000 -0.000000 0.000000 0.000251
1524 0Zn 2s -0.000000 -0.000000 0.000000 -0.000000 -0.000586
1525 0Zn 3s 0.000000 0.000000 -0.000000 0.000000 0.003782
1526 0Zn 4s -0.000000 -0.000000 0.000000 -0.000000 0.040552
1527 0Zn 5s 0.000000 -0.000000 0.000000 0.000000 0.099179
1528 0Zn 1pz 0.000281 -0.000000 -0.000030 -0.000000 0.000000
1529 0Zn 1px 0.000000 -0.000000 -0.000000 -0.000000 -0.000345
1530 0Zn 1py 0.000000 -0.000000 0.000000 -0.000030 -0.000000
1531 0Zn 2pz -0.000900 0.000000 0.000098 0.000000 -0.000000
1532 0Zn 2px -0.000000 0.000000 0.000000 0.000000 0.001181
1533 0Zn 2py -0.000000 0.000000 -0.000000 0.000098 0.000000
1534 0Zn 1dz2 -0.000000 -0.000372 -0.000000 -0.000000 -0.002419
1535 0Zn 1dxz -0.001636 0.000000 0.000181 0.000000 0.000000
1536 0Zn 1dyz -0.000000 0.000000 0.000000 -0.000000 0.000000
1537 0Zn 1dx2y2 -0.000000 -0.000215 0.000000 0.000000 0.004189
1538 0Zn 1dxy -0.000000 0.000001 -0.000000 0.000181 0.000000
1539 0Zn 2dz2 0.000000 0.000798 0.000000 0.000000 0.007773
1540 0Zn 2dxz 0.004488 -0.000000 -0.000515 -0.000000 0.000000
1541 0Zn 2dyz 0.000000 -0.000000 -0.000000 0.000000 -0.000000
1542 0Zn 2dx2y2 0.000000 0.000461 -0.000000 -0.000000 -0.013462
1543 0Zn 2dxy 0.000000 -0.000002 0.000000 -0.000515 -0.000000
1544 0Zn 3pz 0.006801 -0.000000 -0.000768 -0.000000 0.000000
1545 0Zn 3px -0.000000 -0.000000 0.000000 -0.000000 -0.002252
1546 0Zn 3py 0.000000 -0.000002 0.000000 -0.000768 -0.000000
1547 0Zn 1f0 -0.696627 0.000000 -0.717453 -0.000001 0.000000
1548 0Zn 1f+1 0.000000 0.790577 0.000000 0.000002 0.612459
1549 0Zn 1f-1 -0.000000 0.000049 -0.000001 0.990065 -0.000002
1550 0Zn 1f+2 0.717485 -0.000000 -0.696608 -0.000001 0.000000
1551 0Zn 1f-2 0.000017 0.000000 -0.000001 -0.000000 -0.000000
1552 0Zn 1f+3 -0.000000 -0.612378 0.000000 0.000000 0.790681
1553 0Zn 1f-3 -0.000000 0.000354 0.000000 -0.140613 -0.000008
1554 0Zn 4pz 0.002195 -0.000000 -0.000246 -0.000000 0.000000
1555 0Zn 4px 0.000000 0.000000 0.000000 0.000000 0.059347
1556 0Zn 4py 0.000000 -0.000001 0.000000 -0.000246 -0.000000
1557 1C 1s 0.000000 -0.000000 -0.000000 -0.000000 0.001113
1558 1C 2s -0.000000 0.000000 0.000000 0.000000 -0.021706
1559 1C 3s -0.000000 0.000000 0.000000 0.000000 0.010043
1560 1C 1pz 0.003702 -0.000000 -0.000415 -0.000000 0.000000
1561 1C 1px 0.000000 0.000000 -0.000000 0.000000 0.001638
1562 1C 1py 0.000000 -0.000001 0.000000 -0.000415 0.000000
1563 1C 2pz -0.025861 0.000000 0.002897 0.000000 0.000000
1564 1C 2px -0.000000 0.000000 -0.000000 0.000000 -0.190297
1565 1C 2py -0.000000 0.000010 -0.000000 0.002897 -0.000003
1566 1C 1dz2 0.000000 0.001154 -0.000000 -0.000000 -0.002582
1567 1C 1dxz -0.002272 0.000000 0.000254 0.000000 -0.000000
1568 1C 1dyz -0.000000 0.000000 0.000000 -0.000000 -0.000000
1569 1C 1dx2y2 0.000000 0.000666 0.000000 0.000000 0.004472
1570 1C 1dxy -0.000000 0.000001 -0.000000 0.000254 -0.000000
1571 1C 4s -0.000000 0.000000 -0.000000 0.000000 -0.578270
1572 1C 2dz2 -0.000000 -0.007702 0.000000 -0.000000 0.046594
1573 1C 2dxz 0.006784 -0.000000 -0.000767 -0.000000 0.000000
1574 1C 2dyz -0.000000 -0.000000 0.000000 0.000000 0.000000
1575 1C 2dx2y2 -0.000000 -0.004447 -0.000000 -0.000000 -0.080703
1576 1C 2dxy 0.000000 -0.000002 0.000000 -0.000767 -0.000002
1577 2O 1s 0.000000 0.000000 -0.000000 0.000000 -0.002743
1578 2O 2s 0.000000 0.000000 -0.000000 0.000000 -0.030507
1579 2O 3s 0.000000 -0.000000 0.000000 -0.000000 0.176587
1580 2O 1pz -0.001303 0.000000 0.000145 0.000000 0.000000
1581 2O 1px -0.000000 -0.000000 0.000000 -0.000000 0.003850
1582 2O 1py -0.000000 0.000001 -0.000000 0.000145 0.000000
1583 2O 2pz 0.005845 -0.000000 -0.000651 -0.000000 -0.000000
1584 2O 2px -0.000000 0.000000 0.000000 0.000000 -0.041743
1585 2O 2py 0.000000 -0.000002 0.000000 -0.000651 -0.000002
1586 2O 1dz2 -0.000000 -0.001073 0.000000 0.000000 -0.001063
1587 2O 1dxz 0.001383 -0.000000 -0.000155 -0.000000 -0.000000
1588 2O 1dyz -0.000000 -0.000000 0.000000 0.000000 0.000000
1589 2O 1dx2y2 -0.000000 -0.000619 -0.000000 -0.000000 0.001841
1590 2O 1dxy 0.000000 -0.000001 0.000000 -0.000155 -0.000000
1591 2O 4s 0.000000 -0.000000 0.000000 -0.000000 0.387089
1592 2O 3pz 0.007719 -0.000000 -0.000863 -0.000000 -0.000000
1593 2O 3px -0.000000 0.000000 -0.000000 0.000000 -0.087825
1594 2O 3py 0.000000 -0.000003 0.000000 -0.000863 -0.000004
1595 2O 2dz2 0.000000 0.004988 0.000000 0.000000 0.005134
1596 2O 2dxz -0.012889 0.000000 0.001444 0.000000 0.000000
1597 2O 2dyz 0.000000 0.000000 -0.000000 -0.000000 -0.000000
1598 2O 2dx2y2 0.000000 0.002880 -0.000000 -0.000000 -0.008892
1599 2O 2dxy -0.000000 0.000005 -0.000000 0.001444 0.000000
1600 0 1 2 3 4 5
1601 -344.83549 -41.43903 -36.57125 -36.57112 -36.57112 -18.78981
1602 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1603 -------- -------- -------- -------- -------- --------
1604 0Zn 1s 0.995078 0.341433 0.000057 0.000000 -0.000000 0.000008
1605 0Zn 2s 0.015579 -1.045102 -0.000156 -0.000000 0.000000 -0.000018
1606 0Zn 3s -0.003523 -0.019360 0.000413 0.000000 -0.000000 0.000110
1607 0Zn 4s 0.003553 0.012754 -0.008273 0.000000 -0.000000 -0.021652
1608 0Zn 5s -0.000342 -0.001326 -0.003843 0.000000 -0.000000 -0.008548
1609 0Zn 1pz 0.000000 0.000000 0.000000 0.992951 0.011816 -0.000000
1610 0Zn 1px 0.000021 -0.000008 0.992950 0.000000 -0.000001 -0.000073
1611 0Zn 1py 0.000000 0.000000 -0.000001 0.011816 -0.992951 0.000000
1612 0Zn 2pz -0.000000 0.000000 0.000000 0.018778 0.000223 0.000000
1613 0Zn 2px -0.000072 -0.000259 0.019017 0.000000 -0.000000 0.000228
1614 0Zn 2py -0.000000 -0.000000 -0.000000 0.000223 -0.018778 -0.000000
1615 0Zn 1dz2 0.000028 0.000095 -0.000083 -0.000000 0.000000 0.000067
1616 0Zn 1dxz 0.000000 0.000000 0.000000 0.000061 0.000001 -0.000000
1617 0Zn 1dyz -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
1618 0Zn 1dx2y2 -0.000048 -0.000164 0.000144 0.000000 -0.000000 -0.000116
1619 0Zn 1dxy 0.000000 0.000000 -0.000000 0.000001 -0.000061 -0.000000
1620 0Zn 2dz2 -0.000119 -0.000405 0.000328 0.000000 -0.000000 -0.000272
1621 0Zn 2dxz -0.000000 -0.000000 0.000000 -0.000218 -0.000003 0.000000
1622 0Zn 2dyz 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
1623 0Zn 2dx2y2 0.000206 0.000701 -0.000568 -0.000000 0.000000 0.000470
1624 0Zn 2dxy -0.000000 -0.000000 0.000000 -0.000003 0.000218 0.000000
1625 0Zn 3pz -0.000000 -0.000000 -0.000000 -0.003652 -0.000043 0.000000
1626 0Zn 3px 0.001388 0.004819 -0.008022 0.000000 -0.000000 -0.007933
1627 0Zn 3py -0.000000 -0.000000 0.000000 -0.000043 0.003652 0.000000
1628 0Zn 1f0 0.000000 0.000000 -0.000000 0.000002 0.000000 0.000000
1629 0Zn 1f+1 -0.000002 -0.000005 0.000001 0.000000 -0.000000 -0.000018
1630 0Zn 1f-1 -0.000000 -0.000000 0.000000 0.000000 -0.000001 0.000000
1631 0Zn 1f+2 0.000000 0.000000 0.000000 -0.000003 -0.000000 -0.000000
1632 0Zn 1f-2 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
1633 0Zn 1f+3 -0.000002 -0.000007 0.000001 0.000000 -0.000000 -0.000023
1634 0Zn 1f-3 -0.000000 -0.000000 0.000000 0.000000 -0.000003 0.000000
1635 0Zn 4pz -0.000000 0.000000 0.000000 0.001101 0.000013 -0.000000
1636 0Zn 4px 0.000137 0.000487 -0.000840 0.000000 -0.000000 -0.005273
1637 0Zn 4py -0.000000 -0.000000 0.000000 0.000013 -0.001101 0.000000
1638 1C 1s -0.000020 -0.000064 -0.000033 -0.000000 0.000000 0.000548
1639 1C 2s 0.000409 0.001354 -0.000461 0.000000 -0.000000 -0.001013
1640 1C 3s -0.001008 -0.003661 0.003803 -0.000000 0.000000 0.032723
1641 1C 1pz 0.000000 0.000000 -0.000000 -0.000030 -0.000000 -0.000000
1642 1C 1px -0.000085 -0.000287 0.000130 0.000000 -0.000000 -0.000431
1643 1C 1py 0.000000 0.000000 -0.000000 -0.000000 0.000030 -0.000000
1644 1C 2pz -0.000000 -0.000000 0.000000 0.000133 0.000002 0.000000
1645 1C 2px 0.000301 0.000905 0.003164 -0.000000 0.000000 0.040217
1646 1C 2py -0.000000 -0.000000 0.000000 0.000002 -0.000133 0.000001
1647 1C 1dz2 0.000040 0.000144 -0.000266 0.000000 -0.000000 0.000825
1648 1C 1dxz -0.000000 -0.000000 0.000000 -0.000062 -0.000001 0.000000
1649 1C 1dyz 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
1650 1C 1dx2y2 -0.000070 -0.000249 0.000461 -0.000000 0.000000 -0.001428
1651 1C 1dxy -0.000000 -0.000000 0.000000 -0.000001 0.000062 -0.000000
1652 1C 4s -0.004669 -0.016544 0.028736 -0.000000 0.000000 0.077322
1653 1C 2dz2 0.000818 0.002837 -0.003585 0.000000 -0.000000 -0.015728
1654 1C 2dxz -0.000000 -0.000000 0.000000 -0.001016 -0.000012 0.000000
1655 1C 2dyz -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
1656 1C 2dx2y2 -0.001417 -0.004914 0.006210 -0.000000 0.000000 0.027241
1657 1C 2dxy -0.000000 -0.000000 0.000000 -0.000012 0.001016 0.000001
1658 2O 1s -0.000004 -0.000014 0.000052 -0.000000 0.000000 -0.986022
1659 2O 2s -0.000079 -0.000289 0.000865 -0.000000 0.000000 0.058222
1660 2O 3s 0.000847 0.003034 -0.006849 0.000000 -0.000000 -0.085198
1661 2O 1pz -0.000000 -0.000000 0.000000 -0.000083 -0.000001 0.000000
1662 2O 1px -0.000033 -0.000103 0.000089 -0.000000 0.000000 -0.002865
1663 2O 1py 0.000000 0.000000 -0.000000 -0.000001 0.000083 -0.000000
1664 2O 2pz 0.000000 0.000000 -0.000000 0.000497 0.000006 -0.000000
1665 2O 2px 0.000023 -0.000014 0.001223 -0.000000 0.000000 0.012953
1666 2O 2py -0.000000 -0.000000 0.000000 0.000006 -0.000497 0.000001
1667 2O 1dz2 -0.000001 -0.000006 0.000081 -0.000000 0.000000 -0.000147
1668 2O 1dxz 0.000000 0.000000 -0.000000 -0.000050 -0.000001 -0.000000
1669 2O 1dyz 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
1670 2O 1dx2y2 0.000001 0.000011 -0.000140 0.000000 -0.000000 0.000255
1671 2O 1dxy 0.000000 0.000000 -0.000000 -0.000001 0.000050 0.000000
1672 2O 4s 0.003273 0.011773 -0.019913 0.000000 -0.000000 -0.050372
1673 2O 3pz 0.000000 0.000000 -0.000000 0.000059 0.000001 -0.000000
1674 2O 3px -0.000689 -0.002548 0.004359 0.000000 -0.000000 0.007782
1675 2O 3py -0.000000 -0.000000 0.000000 0.000001 -0.000059 0.000000
1676 2O 2dz2 -0.000035 -0.000131 -0.000021 0.000000 -0.000000 -0.000754
1677 2O 2dxz -0.000000 -0.000000 0.000000 0.000139 0.000002 0.000000
1678 2O 2dyz 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
1679 2O 2dx2y2 0.000060 0.000227 0.000036 -0.000000 0.000000 0.001306
1680 2O 2dxy -0.000000 -0.000000 -0.000000 0.000002 -0.000139 0.000000
1681 6 7 8 9 10 11
1682 -9.91653 -4.50172 -2.95608 -2.95484 -2.95484 -1.08371
1683 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1684 -------- -------- -------- -------- -------- --------
1685 0Zn 1s 0.000033 0.129923 -0.000186 -0.000000 0.000000 -0.000111
1686 0Zn 2s -0.000049 -0.479028 0.000633 0.000000 -0.000000 0.000361
1687 0Zn 3s 0.000595 1.084544 -0.001840 -0.000000 0.000000 -0.001239
1688 0Zn 4s -0.017295 0.037231 0.008953 0.000000 -0.000000 0.006054
1689 0Zn 5s 0.011367 -0.006261 0.005179 0.000000 -0.000000 0.002532
1690 0Zn 1pz 0.000000 0.000000 -0.000000 0.000000 -0.409660 0.000000
1691 0Zn 1px 0.000049 -0.000250 -0.409535 0.000000 0.000000 0.000505
1692 0Zn 1py 0.000000 0.000000 0.000000 0.409660 0.000000 0.000000
1693 0Zn 2pz -0.000000 -0.000000 0.000000 -0.000000 1.071944 -0.000000
1694 0Zn 2px -0.000137 0.000526 1.071543 -0.000000 -0.000000 -0.001472
1695 0Zn 2py -0.000000 -0.000000 -0.000000 -1.071944 -0.000000 -0.000000
1696 0Zn 1dz2 -0.000064 0.000067 -0.000196 -0.000000 0.000000 -0.000323
1697 0Zn 1dxz 0.000000 -0.000000 0.000000 -0.000000 0.000283 -0.000000
1698 0Zn 1dyz -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
1699 0Zn 1dx2y2 0.000111 -0.000115 0.000339 -0.000000 -0.000000 0.000559
1700 0Zn 1dxy -0.000000 0.000000 0.000000 -0.000283 -0.000000 0.000000
1701 0Zn 2dz2 0.000739 -0.000746 -0.000570 0.000000 -0.000000 -0.000113
1702 0Zn 2dxz -0.000000 0.000000 0.000000 0.000000 0.000481 0.000000
1703 0Zn 2dyz 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
1704 0Zn 2dx2y2 -0.001280 0.001292 0.000987 0.000000 0.000000 0.000196
1705 0Zn 2dxy 0.000000 -0.000000 -0.000000 -0.000481 -0.000000 0.000000
1706 0Zn 3pz -0.000000 0.000000 0.000000 -0.000000 0.010754 0.000000
1707 0Zn 3px -0.010568 0.009401 0.015480 0.000000 -0.000000 0.002305
1708 0Zn 3py 0.000000 -0.000000 -0.000000 -0.010754 -0.000000 -0.000000
1709 0Zn 1f0 0.000000 -0.000000 -0.000000 0.000000 -0.000042 0.000000
1710 0Zn 1f+1 0.000010 -0.000023 -0.000062 0.000000 -0.000000 0.000003
1711 0Zn 1f-1 -0.000000 -0.000000 -0.000000 0.000012 0.000000 -0.000000
1712 0Zn 1f+2 -0.000000 -0.000000 0.000000 -0.000000 0.000048 -0.000000
1713 0Zn 1f-2 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
1714 0Zn 1f+3 0.000013 -0.000030 -0.000080 0.000000 -0.000000 0.000004
1715 0Zn 1f-3 -0.000000 -0.000000 -0.000000 0.000062 0.000000 -0.000000
1716 0Zn 4pz -0.000000 -0.000000 -0.000000 0.000000 -0.002195 0.000000
1717 0Zn 4px 0.006164 0.001151 0.000557 0.000000 -0.000000 0.001819
1718 0Zn 4py -0.000000 -0.000000 -0.000000 0.002195 -0.000000 -0.000000
1719 1C 1s -0.984896 -0.000116 -0.000395 -0.000000 -0.000000 -0.138915
1720 1C 2s -0.074904 0.001635 0.000739 0.000000 0.000000 0.283023
1721 1C 3s 0.035476 -0.010004 -0.003612 -0.000000 0.000000 0.030096
1722 1C 1pz 0.000000 0.000000 -0.000000 0.000000 0.000065 0.000000
1723 1C 1px -0.007271 -0.000482 -0.000620 0.000000 0.000000 0.220967
1724 1C 1py -0.000000 0.000000 0.000000 -0.000065 -0.000000 0.000005
1725 1C 2pz -0.000000 0.000000 0.000000 -0.000000 -0.000343 0.000000
1726 1C 2px -0.016742 -0.000774 -0.004742 -0.000000 0.000000 -0.008076
1727 1C 2py -0.000000 -0.000000 -0.000000 0.000343 0.000000 -0.000000
1728 1C 1dz2 0.001891 0.000176 -0.000251 0.000000 -0.000000 -0.016483
1729 1C 1dxz -0.000000 0.000000 0.000000 -0.000000 -0.000078 0.000000
1730 1C 1dyz 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
1731 1C 1dx2y2 -0.003275 -0.000305 0.000434 -0.000000 0.000000 0.028550
1732 1C 1dxy -0.000000 -0.000000 -0.000000 0.000078 0.000000 0.000001
1733 1C 4s -0.047824 -0.038299 -0.036516 -0.000000 0.000000 -0.007005
1734 1C 2dz2 -0.005871 0.005316 0.003613 0.000000 -0.000000 0.006018
1735 1C 2dxz -0.000000 0.000000 0.000000 -0.000000 0.001044 0.000000
1736 1C 2dyz -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
1737 1C 2dx2y2 0.010168 -0.009208 -0.006258 -0.000000 0.000000 -0.010424
1738 1C 2dxy 0.000000 -0.000000 -0.000000 -0.001044 -0.000000 -0.000000
1739 2O 1s 0.000112 -0.000050 -0.000081 -0.000000 0.000000 0.269109
1740 2O 2s 0.000858 -0.000834 -0.001031 -0.000000 0.000000 0.541498
1741 2O 3s 0.008139 0.007130 0.006987 0.000000 -0.000000 0.260886
1742 2O 1pz -0.000000 0.000000 0.000000 -0.000000 0.000071 0.000000
1743 2O 1px -0.001065 0.000055 0.000207 -0.000000 -0.000000 -0.193386
1744 2O 1py -0.000000 0.000000 0.000000 -0.000071 0.000000 -0.000004
1745 2O 2pz 0.000000 -0.000000 -0.000000 0.000000 -0.000409 -0.000000
1746 2O 2px -0.020609 -0.001604 -0.001589 -0.000000 0.000000 -0.013076
1747 2O 2py -0.000000 -0.000000 -0.000000 0.000409 -0.000000 -0.000000
1748 2O 1dz2 -0.001139 -0.000032 0.000017 -0.000000 0.000000 -0.008344
1749 2O 1dxz 0.000000 0.000000 -0.000000 0.000000 0.000005 -0.000000
1750 2O 1dyz -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
1751 2O 1dx2y2 0.001973 0.000055 -0.000030 -0.000000 -0.000000 0.014451
1752 2O 1dxy 0.000000 0.000000 -0.000000 -0.000005 -0.000000 0.000001
1753 2O 4s 0.035071 0.030725 0.026139 0.000000 -0.000000 -0.009697
1754 2O 3pz 0.000000 -0.000000 -0.000000 0.000000 0.000096 -0.000000
1755 2O 3px -0.015002 -0.008049 -0.006311 0.000000 0.000000 0.015881
1756 2O 3py -0.000000 -0.000000 -0.000000 -0.000096 -0.000000 0.000000
1757 2O 2dz2 -0.004603 -0.000418 0.000067 0.000000 0.000000 0.010863
1758 2O 2dxz -0.000000 0.000000 0.000000 -0.000000 -0.000193 0.000000
1759 2O 2dyz 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
1760 2O 2dx2y2 0.007972 0.000725 -0.000117 -0.000000 -0.000000 -0.018816
1761 2O 2dxy 0.000000 -0.000000 0.000000 0.000193 0.000000 -0.000001
1762 12 13 14 15 16 17
1763 -0.56297 -0.46241 -0.46241 -0.43768 -0.34376 -0.34376
1764 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1765 -------- -------- -------- -------- -------- --------
1766 0Zn 1s 0.002346 0.000000 0.000000 0.011022 -0.000000 -0.000000
1767 0Zn 2s -0.006911 -0.000001 -0.000000 -0.031956 0.000000 0.000000
1768 0Zn 3s 0.029021 0.000003 0.000000 0.138593 -0.000000 -0.000000
1769 0Zn 4s -0.058234 -0.000005 -0.000000 -0.274284 -0.000004 -0.000002
1770 0Zn 5s -0.004170 0.000000 0.000000 -0.020872 -0.000003 -0.000001
1771 0Zn 1pz 0.000000 0.000147 -0.001933 -0.000000 0.000114 -0.000269
1772 0Zn 1px -0.005672 -0.000000 -0.000000 -0.020626 -0.000000 -0.000000
1773 0Zn 1py -0.000000 -0.001933 -0.000147 0.000000 -0.000269 -0.000114
1774 0Zn 2pz -0.000000 -0.000440 0.005768 0.000000 -0.000232 0.000549
1775 0Zn 2px 0.016851 0.000001 0.000000 0.061688 0.000000 0.000000
1776 0Zn 2py 0.000000 0.005768 0.000440 -0.000000 0.000549 0.000232
1777 0Zn 1dz2 0.016085 0.000002 0.000000 0.134624 0.000002 0.000001
1778 0Zn 1dxz 0.000000 0.002530 -0.033157 0.000000 0.315765 -0.746756
1779 0Zn 1dyz 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
1780 0Zn 1dx2y2 -0.027859 -0.000004 -0.000000 -0.233176 -0.000004 -0.000002
1781 0Zn 1dxy -0.000000 -0.033157 -0.002530 0.000002 -0.746756 -0.315765
1782 0Zn 2dz2 0.008856 0.000001 0.000000 0.064112 0.000001 0.000000
1783 0Zn 2dxz 0.000000 0.001216 -0.015943 0.000000 0.128997 -0.305067
1784 0Zn 2dyz 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
1785 0Zn 2dx2y2 -0.015338 -0.000002 -0.000000 -0.111045 -0.000001 -0.000001
1786 0Zn 2dxy -0.000000 -0.015943 -0.001216 0.000001 -0.305067 -0.128997
1787 0Zn 3pz -0.000000 0.000452 -0.005918 -0.000000 -0.011315 0.026758
1788 0Zn 3px -0.027162 -0.000002 -0.000000 -0.102656 -0.000001 -0.000001
1789 0Zn 3py 0.000000 -0.005918 -0.000452 0.000000 0.026758 0.011315
1790 0Zn 1f0 0.000000 -0.000010 0.000125 0.000000 -0.000088 0.000209
1791 0Zn 1f+1 0.000176 0.000000 0.000000 0.000728 0.000000 0.000000
1792 0Zn 1f-1 0.000000 0.000050 0.000004 -0.000000 0.000075 0.000032
1793 0Zn 1f+2 -0.000000 0.000012 -0.000160 -0.000000 0.000108 -0.000256
1794 0Zn 1f-2 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
1795 0Zn 1f+3 0.000227 0.000000 0.000000 0.000940 0.000000 0.000000
1796 0Zn 1f-3 0.000000 0.000197 0.000015 -0.000000 0.000322 0.000136
1797 0Zn 4pz 0.000000 -0.000335 0.004384 0.000000 -0.013693 0.032384
1798 0Zn 4px -0.002709 0.000000 0.000000 -0.006444 -0.000002 -0.000001
1799 0Zn 4py 0.000000 0.004384 0.000335 0.000000 0.032384 0.013693
1800 1C 1s 0.173173 0.000002 0.000000 0.148085 -0.000000 -0.000000
1801 1C 2s -0.392077 -0.000004 -0.000000 -0.291448 -0.000000 -0.000000
1802 1C 3s -0.140413 -0.000003 -0.000000 -0.207899 0.000001 0.000000
1803 1C 1pz 0.000000 0.023250 -0.304713 -0.000000 0.007976 -0.018862
1804 1C 1px -0.115029 0.000013 0.000001 0.397021 0.000000 0.000000
1805 1C 1py -0.000003 -0.304713 -0.023250 0.000012 -0.018862 -0.007976
1806 1C 2pz 0.000000 0.005784 -0.075799 0.000000 0.012676 -0.029977
1807 1C 2px 0.036858 0.000006 0.000000 0.254733 0.000006 0.000003
1808 1C 2py 0.000000 -0.075799 -0.005784 0.000006 -0.029977 -0.012676
1809 1C 1dz2 0.007393 -0.000000 -0.000000 -0.006125 -0.000000 -0.000000
1810 1C 1dxz 0.000000 0.002776 -0.036386 -0.000000 -0.003773 0.008922
1811 1C 1dyz 0.000000 0.000000 -0.000001 0.000000 -0.000000 0.000000
1812 1C 1dx2y2 -0.012805 0.000002 0.000000 0.010608 -0.000000 -0.000000
1813 1C 1dxy -0.000001 -0.036386 -0.002776 0.000002 0.008922 0.003773
1814 1C 4s 0.077877 0.000005 0.000000 0.379969 0.000022 0.000009
1815 1C 2dz2 -0.011712 -0.000000 -0.000000 -0.025314 -0.000003 -0.000001
1816 1C 2dxz 0.000000 -0.001222 0.016016 0.000000 -0.041103 0.097206
1817 1C 2dyz 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
1818 1C 2dx2y2 0.020285 0.000000 0.000000 0.043845 0.000004 0.000002
1819 1C 2dxy 0.000001 0.016016 0.001222 0.000000 0.097206 0.041103
1820 2O 1s 0.155099 -0.000000 -0.000000 -0.001329 0.000000 0.000000
1821 2O 2s 0.328406 -0.000000 -0.000000 0.021389 0.000001 0.000000
1822 2O 3s 0.316348 -0.000003 -0.000000 -0.161095 -0.000009 -0.000004
1823 2O 1pz 0.000000 0.044743 -0.586408 -0.000000 -0.024415 0.057740
1824 2O 1px 0.491398 0.000008 0.000001 -0.262824 -0.000001 -0.000001
1825 2O 1py 0.000010 -0.586408 -0.044743 0.000005 0.057740 0.024415
1826 2O 2pz -0.000000 0.026259 -0.344148 -0.000000 -0.003480 0.008231
1827 2O 2px 0.201040 0.000006 0.000000 -0.055896 0.000000 0.000000
1828 2O 2py 0.000004 -0.344148 -0.026259 0.000006 0.008231 0.003480
1829 2O 1dz2 0.009254 -0.000000 -0.000000 -0.002707 0.000000 0.000000
1830 2O 1dxz -0.000000 -0.001911 0.025049 0.000000 0.000064 -0.000151
1831 2O 1dyz 0.000000 -0.000000 0.000001 0.000000 0.000000 -0.000000
1832 2O 1dx2y2 -0.016029 -0.000001 -0.000000 0.004689 -0.000000 -0.000000
1833 2O 1dxy -0.000001 0.025049 0.001911 -0.000000 -0.000151 -0.000064
1834 2O 4s -0.003486 -0.000006 -0.000000 -0.378586 -0.000014 -0.000006
1835 2O 3pz -0.000000 0.004043 -0.052985 -0.000000 0.018500 -0.043751
1836 2O 3px 0.021140 0.000003 0.000000 0.105312 0.000002 0.000001
1837 2O 3py 0.000001 -0.052985 -0.004043 0.000004 -0.043751 -0.018500
1838 2O 2dz2 -0.005576 0.000000 0.000000 0.009011 -0.000001 -0.000000
1839 2O 2dxz 0.000000 -0.002178 0.028545 0.000000 0.000193 -0.000456
1840 2O 2dyz -0.000000 -0.000000 0.000001 -0.000000 -0.000000 0.000001
1841 2O 2dx2y2 0.009659 -0.000002 -0.000000 -0.015607 0.000000 0.000000
1842 2O 2dxy 0.000000 0.028545 0.002178 -0.000002 -0.000456 -0.000193
1843 18 19 20 21 22 23
1844 -0.33860 -0.33855 -0.33039 -0.18572 -0.13768 -0.13768
1845 0.00000 0.00000 0.00000 0.66667 0.66667 0.66667
1846 -------- -------- -------- -------- -------- --------
1847 0Zn 1s 0.000000 0.000000 0.008636 -0.029569 -0.000000 -0.000000
1848 0Zn 2s -0.000000 -0.000000 -0.024381 0.083035 0.000000 0.000001
1849 0Zn 3s 0.000000 0.000000 0.111498 -0.384045 -0.000001 -0.000005
1850 0Zn 4s -0.000000 -0.000000 -0.292807 0.824393 0.000002 0.000009
1851 0Zn 5s -0.000000 -0.000000 -0.116491 0.298221 0.000001 0.000004
1852 0Zn 1pz 0.000000 -0.000000 0.000000 -0.000000 -0.026037 0.005460
1853 0Zn 1px -0.000000 -0.000000 -0.010851 -0.022945 -0.000000 -0.000001
1854 0Zn 1py 0.000000 0.000000 0.000000 0.000000 -0.005460 -0.026037
1855 0Zn 2pz -0.000000 0.000000 -0.000000 0.000000 0.079567 -0.016685
1856 0Zn 2px 0.000000 0.000000 0.033359 0.069780 0.000001 0.000004
1857 0Zn 2py -0.000000 -0.000000 -0.000000 -0.000001 0.016685 0.079567
1858 0Zn 1dz2 -0.000000 0.712333 -0.381818 -0.053282 -0.000000 -0.000002
1859 0Zn 1dxz -0.000000 0.000000 -0.000000 -0.000000 0.106974 -0.022432
1860 0Zn 1dyz -0.822537 -0.000000 0.000000 -0.000000 -0.000000 0.000000
1861 0Zn 1dx2y2 -0.000000 0.411266 0.661327 0.092288 0.000001 0.000004
1862 0Zn 1dxy -0.000000 -0.000000 -0.000005 -0.000003 0.022432 0.106974
1863 0Zn 2dz2 -0.000000 0.294374 -0.149560 -0.016859 -0.000000 -0.000000
1864 0Zn 2dxz -0.000000 0.000000 -0.000000 -0.000000 0.030438 -0.006383
1865 0Zn 2dyz -0.339905 -0.000000 0.000000 -0.000000 -0.000000 0.000000
1866 0Zn 2dx2y2 -0.000000 0.169957 0.259045 0.029201 0.000000 0.000001
1867 0Zn 2dxy -0.000000 -0.000000 -0.000002 -0.000001 0.006383 0.030438
1868 0Zn 3pz -0.000000 -0.000000 0.000000 -0.000000 -0.179126 0.037562
1869 0Zn 3px -0.000000 -0.000000 -0.147188 -0.151501 -0.000002 -0.000010
1870 0Zn 3py 0.000000 -0.000000 0.000000 0.000002 -0.037562 -0.179126
1871 0Zn 1f0 0.000000 -0.000000 0.000000 0.000000 0.000449 -0.000094
1872 0Zn 1f+1 -0.000000 0.000125 0.000030 0.000333 0.000000 0.000000
1873 0Zn 1f-1 0.000000 0.000000 -0.000000 -0.000000 0.000038 0.000184
1874 0Zn 1f+2 -0.000000 0.000000 -0.000000 0.000000 -0.000580 0.000122
1875 0Zn 1f-2 -0.000179 -0.000000 -0.000000 0.000000 0.000000 -0.000000
1876 0Zn 1f+3 0.000000 -0.000096 0.000039 0.000429 0.000000 0.000000
1877 0Zn 1f-3 0.000000 0.000000 -0.000000 -0.000000 0.000149 0.000710
1878 0Zn 4pz -0.000000 -0.000000 0.000000 0.000000 -0.159237 0.033391
1879 0Zn 4px -0.000000 -0.000000 -0.080350 -0.074495 -0.000001 -0.000007
1880 0Zn 4py 0.000000 -0.000000 0.000000 0.000002 -0.033391 -0.159237
1881 1C 1s 0.000000 0.000000 0.060350 0.089300 0.000000 0.000001
1882 1C 2s -0.000000 -0.000000 -0.139067 -0.202399 -0.000000 -0.000002
1883 1C 3s -0.000000 -0.000000 -0.129249 -0.248242 -0.000001 -0.000006
1884 1C 1pz 0.000000 -0.000000 -0.000000 -0.000000 -0.511962 0.107356
1885 1C 1px 0.000000 0.000000 0.121070 0.148804 0.000003 0.000012
1886 1C 1py -0.000000 0.000000 0.000003 0.000013 -0.107356 -0.511962
1887 1C 2pz -0.000001 -0.000000 -0.000000 -0.000000 -0.386386 0.081023
1888 1C 2px 0.000000 0.000000 -0.090724 0.048763 0.000002 0.000009
1889 1C 2py 0.000000 -0.000001 0.000001 0.000008 -0.081023 -0.386386
1890 1C 1dz2 -0.000000 0.000430 -0.006053 -0.007917 -0.000000 -0.000000
1891 1C 1dxz -0.000000 0.000000 0.000000 0.000000 0.016145 -0.003385
1892 1C 1dyz -0.000496 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
1893 1C 1dx2y2 -0.000000 0.000248 0.010484 0.013712 -0.000000 -0.000000
1894 1C 1dxy 0.000000 -0.000000 0.000000 0.000000 0.003385 0.016145
1895 1C 4s 0.000000 0.000000 0.200052 -0.115272 0.000005 0.000024
1896 1C 2dz2 -0.000000 0.031231 -0.028113 -0.001375 -0.000000 -0.000002
1897 1C 2dxz -0.000000 -0.000000 0.000000 0.000000 0.098245 -0.020602
1898 1C 2dyz -0.036064 -0.000000 -0.000000 -0.000000 0.000002 -0.000000
1899 1C 2dx2y2 -0.000000 0.018031 0.048693 0.002381 0.000000 0.000000
1900 1C 2dxy 0.000000 -0.000000 -0.000000 -0.000002 0.020602 0.098245
1901 2O 1s 0.000000 0.000000 0.009566 0.020211 0.000000 0.000000
1902 2O 2s 0.000000 0.000000 0.023253 0.054250 0.000000 0.000001
1903 2O 3s -0.000000 -0.000000 0.044256 0.046693 -0.000000 -0.000002
1904 2O 1pz 0.000000 0.000000 0.000000 0.000000 0.356634 -0.074785
1905 2O 1px -0.000000 -0.000000 -0.076985 -0.085916 -0.000002 -0.000009
1906 2O 1py 0.000000 0.000000 -0.000002 -0.000010 0.074785 0.356634
1907 2O 2pz 0.000001 0.000000 0.000000 0.000000 0.256855 -0.053861
1908 2O 2px 0.000000 -0.000000 -0.053492 -0.039443 -0.000001 -0.000006
1909 2O 2py -0.000000 0.000001 -0.000001 -0.000006 0.053861 0.256855
1910 2O 1dz2 -0.000000 0.000555 -0.000587 0.000100 0.000000 0.000000
1911 2O 1dxz 0.000000 -0.000000 0.000000 0.000000 0.010793 -0.002263
1912 2O 1dyz -0.000641 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
1913 2O 1dx2y2 -0.000000 0.000320 0.001017 -0.000173 -0.000000 -0.000000
1914 2O 1dxy 0.000000 0.000000 0.000000 -0.000000 0.002263 0.010793
1915 2O 4s -0.000000 -0.000000 -0.046759 0.042397 -0.000003 -0.000012
1916 2O 3pz 0.000001 0.000000 -0.000000 -0.000000 -0.011504 0.002412
1917 2O 3px 0.000000 0.000000 -0.012728 -0.022365 0.000000 0.000002
1918 2O 3py -0.000000 0.000001 0.000001 -0.000000 -0.002412 -0.011504
1919 2O 2dz2 0.000000 -0.014440 0.004550 0.005305 -0.000000 -0.000000
1920 2O 2dxz -0.000001 -0.000000 -0.000000 -0.000000 0.032354 -0.006784
1921 2O 2dyz 0.016676 0.000000 0.000000 0.000000 0.000001 -0.000000
1922 2O 2dx2y2 0.000000 -0.008337 -0.007880 -0.009189 -0.000000 -0.000001
1923 2O 2dxy 0.000000 -0.000001 0.000000 -0.000001 0.006784 0.032354
1924 24 25 26 27 28 29
1925 -0.03254 -0.03254 0.01445 0.02883 0.07817 0.09525
1926 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1927 -------- -------- -------- -------- -------- --------
1928 0Zn 1s 0.000000 0.000000 -0.007969 0.017020 0.015688 0.000000
1929 0Zn 2s -0.000000 -0.000000 0.021599 -0.045749 -0.041822 -0.000000
1930 0Zn 3s 0.000002 0.000002 -0.106907 0.229956 0.213452 0.000000
1931 0Zn 4s -0.000010 -0.000009 0.429729 -0.937109 -1.071017 0.000014
1932 0Zn 5s -0.000002 -0.000002 1.087969 1.021512 2.124653 0.000015
1933 0Zn 1pz 0.033214 -0.035887 0.000000 -0.000000 0.000000 0.007121
1934 0Zn 1px -0.000001 -0.000001 0.031865 -0.021048 0.014171 -0.000000
1935 0Zn 1py 0.035887 0.033214 0.000000 -0.000000 0.000000 0.021587
1936 0Zn 2pz -0.102352 0.110589 -0.000000 0.000000 -0.000000 -0.022302
1937 0Zn 2px 0.000002 0.000002 -0.098847 0.065193 -0.044450 0.000000
1938 0Zn 2py -0.110589 -0.102352 -0.000001 0.000001 -0.000000 -0.067608
1939 0Zn 1dz2 -0.000000 -0.000000 -0.058350 -0.014372 -0.007026 0.000000
1940 0Zn 1dxz 0.033530 -0.036228 -0.000000 0.000000 -0.000000 0.008265
1941 0Zn 1dyz -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
1942 0Zn 1dx2y2 0.000001 0.000001 0.101065 0.024893 0.012170 0.000000
1943 0Zn 1dxy 0.036228 0.033530 0.000001 -0.000003 -0.000000 0.025054
1944 0Zn 2dz2 -0.000000 -0.000000 -0.012583 -0.002056 0.001009 -0.000000
1945 0Zn 2dxz 0.008130 -0.008784 -0.000000 0.000000 -0.000000 0.003692
1946 0Zn 2dyz -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
1947 0Zn 2dx2y2 0.000000 0.000000 0.021794 0.003561 -0.001748 0.000000
1948 0Zn 2dxy 0.008784 0.008130 0.000000 -0.000001 0.000000 0.011192
1949 0Zn 3pz 0.294198 -0.317876 0.000000 -0.000000 0.000000 0.108545
1950 0Zn 3px -0.000008 -0.000008 0.396148 -0.163839 0.214853 0.000006
1951 0Zn 3py 0.317876 0.294198 0.000002 -0.000006 0.000003 0.329055
1952 0Zn 1f0 0.000210 -0.000227 0.000000 0.000000 -0.000000 -0.000004
1953 0Zn 1f+1 0.000000 0.000000 0.000472 0.000208 -0.000144 -0.000000
1954 0Zn 1f-1 0.000094 0.000087 0.000000 -0.000000 0.000000 -0.000004
1955 0Zn 1f+2 -0.000273 0.000295 -0.000000 -0.000000 0.000000 0.000004
1956 0Zn 1f-2 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
1957 0Zn 1f+3 0.000000 0.000000 0.000609 0.000269 -0.000186 -0.000000
1958 0Zn 1f-3 0.000360 0.000334 0.000000 -0.000000 0.000000 -0.000017
1959 0Zn 4pz 0.477810 -0.516265 0.000000 0.000000 -0.000000 0.020011
1960 0Zn 4px -0.000011 -0.000010 1.629763 0.004298 0.590164 0.000010
1961 0Zn 4py 0.516265 0.477810 0.000005 -0.000016 -0.000005 0.060664
1962 1C 1s -0.000001 -0.000001 0.097219 -0.009011 0.003669 0.000001
1963 1C 2s 0.000002 0.000002 -0.244025 0.045708 -0.098982 -0.000003
1964 1C 3s -0.000001 -0.000001 -0.078835 -0.394887 0.026263 -0.000019
1965 1C 1pz -0.227037 0.245309 -0.000000 0.000000 -0.000000 0.047804
1966 1C 1px 0.000005 0.000004 0.133782 0.060868 -0.066334 -0.000003
1967 1C 1py -0.245309 -0.227037 -0.000005 0.000010 -0.000002 0.144917
1968 1C 2pz -0.162570 0.175654 -0.000000 0.000000 -0.000000 0.173830
1969 1C 2px 0.000009 0.000008 0.020054 -0.034982 -0.184240 -0.000014
1970 1C 2py -0.175654 -0.162570 -0.000007 0.000006 -0.000011 0.526967
1971 1C 1dz2 0.000000 0.000000 -0.004932 0.021116 0.002031 0.000000
1972 1C 1dxz -0.002863 0.003094 -0.000000 0.000000 -0.000000 0.005038
1973 1C 1dyz 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
1974 1C 1dx2y2 -0.000001 -0.000000 0.008543 -0.036573 -0.003517 -0.000001
1975 1C 1dxy -0.003094 -0.002863 0.000000 -0.000001 -0.000000 0.015272
1976 1C 4s 0.000045 0.000041 -2.695522 0.375796 -4.170896 -0.000073
1977 1C 2dz2 -0.000002 -0.000002 0.111498 0.116296 -0.034365 0.000003
1978 1C 2dxz 0.054286 -0.058655 -0.000000 0.000000 -0.000000 0.111902
1979 1C 2dyz 0.000001 -0.000001 -0.000000 0.000000 -0.000000 0.000003
1980 1C 2dx2y2 0.000001 0.000001 -0.193121 -0.201431 0.059522 -0.000022
1981 1C 2dxy 0.058655 0.054286 0.000000 -0.000013 0.000003 0.339231
1982 2O 1s -0.000001 -0.000001 0.009453 -0.079383 0.052413 0.000001
1983 2O 2s -0.000002 -0.000002 0.021871 -0.214728 0.133631 0.000001
1984 2O 3s -0.000008 -0.000007 0.127082 -0.165505 0.167661 0.000007
1985 2O 1pz 0.106745 -0.115336 0.000000 -0.000000 0.000000 0.049884
1986 2O 1px -0.000001 -0.000001 -0.081215 0.033875 0.095924 -0.000001
1987 2O 1py 0.115336 0.106745 0.000001 -0.000003 -0.000001 0.151223
1988 2O 2pz 0.073716 -0.079649 0.000000 -0.000000 0.000000 -0.003012
1989 2O 2px -0.000001 -0.000001 -0.046851 -0.054212 -0.000473 0.000000
1990 2O 2py 0.079649 0.073716 -0.000000 -0.000003 -0.000001 -0.009132
1991 2O 1dz2 -0.000000 -0.000000 0.001074 -0.000723 0.002268 0.000000
1992 2O 1dxz 0.006897 -0.007452 0.000000 -0.000000 0.000000 -0.005110
1993 2O 1dyz 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
1994 2O 1dx2y2 -0.000000 -0.000000 -0.001860 0.001252 -0.003929 0.000001
1995 2O 1dxy 0.007452 0.006897 0.000000 -0.000000 -0.000000 -0.015490
1996 2O 4s -0.000019 -0.000018 1.091869 0.600658 2.192681 0.000054
1997 2O 3pz -0.035823 0.038706 0.000000 -0.000000 0.000000 -0.457711
1998 2O 3px 0.000007 0.000006 -0.187385 0.251744 -1.762526 -0.000011
1999 2O 3py -0.038706 -0.035823 -0.000014 0.000006 -0.000029 -1.387550
2000 2O 2dz2 -0.000000 -0.000000 0.023671 0.017396 -0.063680 -0.000002
2001 2O 2dxz 0.032299 -0.034898 -0.000000 0.000000 -0.000000 0.055367
2002 2O 2dyz 0.000001 -0.000001 0.000000 0.000000 0.000000 0.000001
2003 2O 2dx2y2 -0.000001 -0.000001 -0.041000 -0.030130 0.110298 -0.000005
2004 2O 2dxy 0.034898 0.032299 0.000000 -0.000002 0.000003 0.167845
2005 30 31 32 33 34 35
2006 0.09525 0.13601 0.14848 0.14848 0.16416 0.20179
2007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2008 -------- -------- -------- -------- -------- --------
2009 0Zn 1s 0.000000 0.007496 0.000000 0.000000 0.003451 -0.000000
2010 0Zn 2s -0.000000 -0.019893 -0.000001 -0.000000 -0.009672 0.000000
2011 0Zn 3s 0.000000 0.102415 0.000003 0.000002 0.045088 -0.000000
2012 0Zn 4s 0.000005 -0.637486 0.000001 0.000000 0.825571 0.000000
2013 0Zn 5s 0.000005 1.087970 0.000101 0.000076 3.498127 -0.000000
2014 0Zn 1pz -0.021587 0.000000 -0.044874 0.059686 -0.000000 0.000001
2015 0Zn 1px -0.000000 0.054167 0.000002 0.000001 -0.048440 0.000000
2016 0Zn 1py 0.007121 -0.000003 0.059686 0.044874 -0.000002 0.000000
2017 0Zn 2pz 0.067608 -0.000000 0.140515 -0.186897 0.000000 -0.000003
2018 0Zn 2px 0.000000 -0.169814 -0.000006 -0.000004 0.151025 -0.000000
2019 0Zn 2py -0.022302 0.000011 -0.186897 -0.140515 0.000005 -0.000000
2020 0Zn 1dz2 0.000000 -0.010967 -0.000000 -0.000000 0.010328 -0.000000
2021 0Zn 1dxz -0.025054 -0.000000 0.025924 -0.034481 0.000000 0.000001
2022 0Zn 1dyz 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.064145
2023 0Zn 1dx2y2 0.000000 0.018995 0.000001 0.000001 -0.017889 -0.000000
2024 0Zn 1dxy 0.008265 0.000005 -0.034481 -0.025924 -0.000001 -0.000000
2025 0Zn 2dz2 -0.000000 -0.008383 -0.000000 -0.000000 -0.004962 0.000000
2026 0Zn 2dxz -0.011192 -0.000000 0.007423 -0.009873 0.000000 0.000000
2027 0Zn 2dyz 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.003142
2028 0Zn 2dx2y2 0.000000 0.014520 0.000001 0.000001 0.008595 -0.000000
2029 0Zn 2dxy 0.003692 0.000001 -0.009873 -0.007423 -0.000000 -0.000000
2030 0Zn 3pz -0.329055 0.000000 -0.603553 0.802776 -0.000000 0.000016
2031 0Zn 3px 0.000002 0.805049 0.000038 0.000028 -0.144136 0.000000
2032 0Zn 3py 0.108545 -0.000044 0.802776 0.603553 -0.000027 0.000000
2033 0Zn 1f0 0.000011 -0.000000 0.000102 -0.000136 0.000000 0.000000
2034 0Zn 1f+1 -0.000000 -0.000025 -0.000000 -0.000000 -0.001224 0.000000
2035 0Zn 1f-1 -0.000001 0.000000 -0.000054 -0.000040 -0.000000 0.000000
2036 0Zn 1f+2 -0.000014 0.000000 -0.000130 0.000173 -0.000000 -0.000000
2037 0Zn 1f-2 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.001171
2038 0Zn 1f+3 -0.000000 -0.000033 -0.000000 -0.000000 -0.001580 -0.000000
2039 0Zn 1f-3 -0.000006 0.000000 -0.000213 -0.000160 -0.000000 0.000000
2040 0Zn 4pz -0.060664 -0.000000 0.696544 -0.926461 0.000000 -0.000010
2041 0Zn 4px 0.000003 -0.114148 0.000040 0.000030 2.669340 -0.000000
2042 0Zn 4py 0.020011 0.000071 -0.926461 -0.696544 0.000018 -0.000000
2043 1C 1s 0.000000 0.000692 -0.000002 -0.000002 -0.124290 0.000000
2044 1C 2s -0.000001 0.085541 0.000010 0.000007 0.311887 -0.000000
2045 1C 3s -0.000006 1.262235 0.000110 0.000082 3.016321 -0.000000
2046 1C 1pz -0.144917 -0.000000 0.088808 -0.118121 0.000000 -0.000004
2047 1C 1px -0.000001 0.010429 0.000003 0.000002 -0.086570 0.000000
2048 1C 1py 0.047804 0.000007 -0.118121 -0.088808 0.000002 0.000000
2049 1C 2pz -0.526967 -0.000000 0.111363 -0.148123 -0.000000 -0.000006
2050 1C 2px -0.000005 0.415163 -0.000000 -0.000000 -0.898066 -0.000000
2051 1C 2py 0.173830 0.000019 -0.148123 -0.111363 -0.000010 -0.000000
2052 1C 1dz2 0.000000 -0.024452 -0.000001 -0.000001 0.007125 0.000000
2053 1C 1dxz -0.015272 -0.000000 0.011063 -0.014714 0.000000 0.000000
2054 1C 1dyz -0.000001 0.000000 -0.000000 0.000000 -0.000000 -0.042255
2055 1C 1dx2y2 -0.000000 0.042351 0.000002 0.000001 -0.012340 0.000000
2056 1C 1dxy 0.005038 0.000003 -0.014714 -0.011063 -0.000000 -0.000000
2057 1C 4s -0.000024 1.163011 -0.000198 -0.000150-13.088404 -0.000000
2058 1C 2dz2 0.000001 0.026506 0.000010 0.000008 0.583471 0.000000
2059 1C 2dxz -0.339231 -0.000000 0.239540 -0.318608 0.000000 0.000007
2060 1C 2dyz -0.000008 0.000000 -0.000003 0.000004 -0.000000 -0.977176
2061 1C 2dx2y2 -0.000007 -0.045910 -0.000025 -0.000019 -1.010601 0.000000
2062 1C 2dxy 0.111902 0.000032 -0.318608 -0.239540 -0.000010 -0.000000
2063 2O 1s 0.000000 0.032376 0.000001 0.000001 -0.023110 0.000000
2064 2O 2s 0.000000 0.106636 0.000002 0.000001 -0.109746 -0.000000
2065 2O 3s 0.000002 0.032339 0.000026 0.000020 0.618355 0.000000
2066 2O 1pz -0.151223 0.000000 -0.018760 0.024952 0.000000 0.000003
2067 2O 1px -0.000000 -0.147635 -0.000005 -0.000004 0.075458 -0.000000
2068 2O 1py 0.049884 -0.000002 0.024952 0.018760 0.000003 0.000000
2069 2O 2pz 0.009132 0.000000 -0.078819 0.104835 0.000000 0.000007
2070 2O 2px 0.000000 0.133519 0.000005 0.000004 0.043309 -0.000000
2071 2O 2py -0.003012 -0.000005 0.104835 0.078819 -0.000007 0.000000
2072 2O 1dz2 0.000000 -0.003441 -0.000001 -0.000000 -0.006727 0.000000
2073 2O 1dxz 0.015490 0.000000 -0.005554 0.007387 -0.000000 0.000001
2074 2O 1dyz 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.022084
2075 2O 1dx2y2 0.000000 0.005961 0.000000 0.000000 0.011652 0.000000
2076 2O 1dxy -0.005110 -0.000000 0.007387 0.005554 0.000000 -0.000000
2077 2O 4s 0.000018 -2.612542 0.000003 0.000002 5.988867 0.000000
2078 2O 3pz 1.387550 0.000000 -0.351980 0.468163 -0.000000 0.000006
2079 2O 3px -0.000004 2.018600 0.000066 0.000050 -0.898223 -0.000000
2080 2O 3py -0.457711 -0.000010 0.468163 0.351980 -0.000077 0.000000
2081 2O 2dz2 -0.000001 0.068056 0.000005 0.000004 0.065299 0.000000
2082 2O 2dxz -0.167845 -0.000000 0.013079 -0.017396 -0.000000 -0.000001
2083 2O 2dyz -0.000004 -0.000000 0.000001 -0.000002 0.000000 -0.011934
2084 2O 2dx2y2 -0.000002 -0.117876 -0.000006 -0.000004 -0.113102 0.000000
2085 2O 2dxy 0.055367 -0.000002 -0.017396 -0.013079 -0.000001 -0.000000
2086 36 37 38 39 40 41
2087 0.20183 0.28074 0.34489 0.34489 0.41572 0.46451
2088 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2089 -------- -------- -------- -------- -------- --------
2090 0Zn 1s 0.000000 -0.006803 -0.000000 -0.000000 -0.010880 0.001395
2091 0Zn 2s -0.000000 0.017571 0.000001 0.000000 0.026720 -0.002227
2092 0Zn 3s 0.000000 -0.094967 -0.000003 -0.000001 -0.157658 0.025053
2093 0Zn 4s -0.000000 1.553715 0.000025 0.000006 1.660309 -1.911250
2094 0Zn 5s 0.000000 2.552776 -0.000076 -0.000018 0.822135 -1.115428
2095 0Zn 1pz -0.000000 -0.000000 -0.007552 0.032377 0.000000 -0.000000
2096 0Zn 1px -0.000000 0.044686 0.000001 0.000000 0.041507 -0.006617
2097 0Zn 1py -0.000001 -0.000001 -0.032377 -0.007552 0.000001 -0.000000
2098 0Zn 2pz 0.000000 0.000000 0.024222 -0.103841 -0.000000 0.000000
2099 0Zn 2px 0.000000 -0.141771 -0.000003 -0.000001 -0.134137 0.022444
2100 0Zn 2py 0.000003 0.000004 0.103841 0.024222 -0.000003 0.000000
2101 0Zn 1dz2 0.055550 0.010086 -0.000005 -0.000001 -0.077759 0.009943
2102 0Zn 1dxz -0.000000 -0.000000 -0.039909 0.171095 0.000000 -0.000000
2103 0Zn 1dyz 0.000000 -0.000000 0.000000 -0.000002 -0.000000 -0.000000
2104 0Zn 1dx2y2 0.032072 -0.017470 0.000005 0.000001 0.134683 -0.017222
2105 0Zn 1dxy -0.000001 -0.000007 -0.171095 -0.039909 0.000006 0.000000
2106 0Zn 2dz2 -0.002725 0.000084 0.000000 0.000000 0.004962 0.018729
2107 0Zn 2dxz -0.000000 -0.000000 -0.001142 0.004897 -0.000000 0.000000
2108 0Zn 2dyz -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
2109 0Zn 2dx2y2 -0.001573 -0.000145 0.000000 0.000000 -0.008595 -0.032439
2110 0Zn 2dxy -0.000000 -0.000001 -0.004897 -0.001142 0.000001 0.000000
2111 0Zn 3pz 0.000000 -0.000000 -0.196934 0.844277 0.000000 -0.000000
2112 0Zn 3px -0.000000 1.153448 0.000030 0.000007 1.423982 -1.013347
2113 0Zn 3py -0.000016 -0.000033 -0.844277 -0.196934 0.000032 -0.000001
2114 0Zn 1f0 -0.000000 -0.000000 -0.000213 0.000911 0.000000 -0.000000
2115 0Zn 1f+1 -0.000925 -0.000986 0.000000 0.000000 0.000851 0.000483
2116 0Zn 1f-1 -0.000000 -0.000000 -0.000374 -0.000087 0.000000 0.000000
2117 0Zn 1f+2 0.000000 0.000000 0.000275 -0.001178 -0.000000 0.000000
2118 0Zn 1f-2 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
2119 0Zn 1f+3 0.000717 -0.001273 0.000000 0.000000 0.001098 0.000624
2120 0Zn 1f-3 -0.000000 -0.000000 -0.001442 -0.000336 0.000000 0.000000
2121 0Zn 4pz 0.000000 -0.000000 -0.024957 0.106991 0.000000 0.000000
2122 0Zn 4px 0.000000 1.156668 -0.000046 -0.000011 0.289160 -0.675386
2123 0Zn 4py 0.000010 -0.000021 -0.106991 -0.024957 0.000012 -0.000007
2124 1C 1s -0.000000 0.042464 -0.000002 -0.000000 -0.030169 -0.104063
2125 1C 2s 0.000000 -0.086669 0.000003 0.000001 -0.114590 0.120725
2126 1C 3s 0.000000 -0.878875 0.000154 0.000036 3.236946 -4.514274
2127 1C 1pz 0.000000 -0.000000 -0.069942 0.299846 0.000000 -0.000000
2128 1C 1px -0.000000 -0.186721 0.000035 0.000008 0.608212 0.257220
2129 1C 1py 0.000004 -0.000026 -0.299846 -0.069942 0.000014 0.000014
2130 1C 2pz 0.000000 -0.000000 -0.091882 0.393908 -0.000000 0.000000
2131 1C 2px 0.000000 -2.155785 0.000130 0.000030 2.066056 -0.286810
2132 1C 2py 0.000006 -0.000061 -0.393908 -0.091882 0.000098 -0.000067
2133 1C 1dz2 -0.036602 -0.005985 0.000002 0.000000 0.031064 0.001572
2134 1C 1dxz 0.000000 -0.000000 -0.006740 0.028897 0.000000 -0.000000
2135 1C 1dyz -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
2136 1C 1dx2y2 -0.021132 0.010366 -0.000003 -0.000001 -0.053805 -0.002723
2137 1C 1dxy -0.000000 -0.000001 -0.028897 -0.006740 -0.000002 -0.000000
2138 1C 4s -0.000000-15.721433 0.000446 0.000104 -5.259913 4.780212
2139 1C 2dz2 -0.846165 0.541744 0.000031 0.000007 0.284115 -1.106209
2140 1C 2dxz 0.000000 -0.000000 -0.382265 1.638806 0.000000 0.000000
2141 1C 2dyz -0.000000 0.000000 -0.000007 0.000028 -0.000000 0.000000
2142 1C 2dx2y2 -0.488534 -0.938328 0.000002 0.000000 -0.492102 1.916010
2143 1C 2dxy -0.000007 -0.000075 -1.638806 -0.382265 0.000108 -0.000012
2144 2O 1s -0.000000 -0.022662 -0.000002 -0.000000 -0.128152 -0.047818
2145 2O 2s 0.000000 -0.119723 -0.000007 -0.000002 -0.323008 -0.091509
2146 2O 3s -0.000000 0.867513 0.000011 0.000003 -1.534364 -1.104256
2147 2O 1pz 0.000000 0.000000 0.056473 -0.242106 -0.000000 -0.000000
2148 2O 1px 0.000000 -0.202800 0.000019 0.000004 0.335099 -0.021001
2149 2O 1py -0.000003 0.000009 0.242106 0.056473 -0.000005 0.000009
2150 2O 2pz -0.000000 0.000000 0.131687 -0.564553 -0.000000 -0.000000
2151 2O 2px 0.000000 -0.681804 0.000043 0.000010 0.801212 -0.339616
2152 2O 2py -0.000007 0.000003 0.564553 0.131687 -0.000023 0.000023
2153 2O 1dz2 -0.019122 0.005583 -0.000001 -0.000000 -0.009275 -0.030199
2154 2O 1dxz -0.000000 0.000000 0.001770 -0.007586 -0.000000 0.000000
2155 2O 1dyz -0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000000
2156 2O 1dx2y2 -0.011040 -0.009670 0.000000 0.000000 0.016065 0.052307
2157 2O 1dxy -0.000001 0.000000 0.007586 0.001770 0.000001 0.000002
2158 2O 4s 0.000000 12.586875 -0.000501 -0.000117 1.676968 1.131630
2159 2O 3pz -0.000000 0.000000 0.148986 -0.638716 0.000000 -0.000000
2160 2O 3px 0.000000 -4.103815 0.000201 0.000047 -0.391881 -2.329258
2161 2O 3py -0.000006 -0.000104 0.638716 0.148986 -0.000091 0.000026
2162 2O 2dz2 -0.010475 0.047042 -0.000007 -0.000002 -0.089843 -0.683741
2163 2O 2dxz -0.000000 -0.000000 -0.054972 0.235672 -0.000000 0.000000
2164 2O 2dyz -0.000000 0.000000 0.000001 -0.000005 0.000000 -0.000000
2165 2O 2dx2y2 -0.006048 -0.081479 0.000002 0.000000 0.155613 1.184274
2166 2O 2dxy 0.000001 -0.000007 -0.235672 -0.054972 0.000038 0.000021
2167 42 43 44 45 46 47
2168 0.47620 0.47628 0.51181 0.51181 0.55717 0.55717
2169 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2170 -------- -------- -------- -------- -------- --------
2171 0Zn 1s -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
2172 0Zn 2s 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
2173 0Zn 3s -0.000000 -0.000000 0.000001 0.000001 0.000000 0.000000
2174 0Zn 4s -0.000000 0.000000 0.000062 0.000050 0.000105 0.000017
2175 0Zn 5s 0.000000 0.000000 0.000023 0.000019 0.000025 0.000004
2176 0Zn 1pz -0.000001 -0.000000 -0.007577 0.009283 -0.000780 0.004935
2177 0Zn 1px 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
2178 0Zn 1py -0.000000 -0.000001 -0.009283 -0.007577 0.004935 0.000780
2179 0Zn 2pz 0.000002 0.000000 0.024189 -0.029634 0.002507 -0.015872
2180 0Zn 2px -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
2181 0Zn 2py 0.000000 0.000002 0.029634 0.024189 -0.015872 -0.002507
2182 0Zn 1dz2 -0.000000 0.054638 0.000002 0.000002 0.000002 0.000000
2183 0Zn 1dxz -0.000005 -0.000000 -0.044433 0.054435 -0.002386 0.015104
2184 0Zn 1dyz -0.063070 0.000000 -0.000000 0.000000 0.000000 -0.000001
2185 0Zn 1dx2y2 0.000000 0.031545 -0.000003 -0.000002 -0.000002 -0.000000
2186 0Zn 1dxy -0.000000 -0.000005 -0.054435 -0.044433 0.015104 0.002386
2187 0Zn 2dz2 -0.000000 -0.025670 -0.000001 -0.000001 -0.000000 -0.000000
2188 0Zn 2dxz 0.000001 -0.000000 0.023577 -0.028884 0.000409 -0.002589
2189 0Zn 2dyz 0.029621 -0.000000 0.000000 -0.000000 -0.000000 0.000000
2190 0Zn 2dx2y2 0.000000 -0.014821 0.000001 0.000001 -0.000000 -0.000000
2191 0Zn 2dxy 0.000000 0.000001 0.028884 0.023577 -0.002589 -0.000409
2192 0Zn 3pz -0.000020 -0.000000 -0.100128 0.122664 -0.028549 0.180752
2193 0Zn 3px 0.000000 0.000000 0.000015 0.000012 0.000031 0.000005
2194 0Zn 3py -0.000000 -0.000020 -0.122664 -0.100128 0.180752 0.028549
2195 0Zn 1f0 -0.000000 -0.000000 -0.000728 0.000892 0.000041 -0.000258
2196 0Zn 1f+1 -0.000000 -0.000883 -0.000000 -0.000000 -0.000000 -0.000000
2197 0Zn 1f-1 -0.000000 -0.000000 -0.000364 -0.000297 -0.000105 -0.000017
2198 0Zn 1f+2 0.000000 0.000000 0.000940 -0.001152 -0.000053 0.000333
2199 0Zn 1f-2 0.001118 -0.000000 0.000000 -0.000000 -0.000000 0.000000
2200 0Zn 1f+3 0.000000 0.000684 -0.000000 -0.000000 -0.000000 -0.000000
2201 0Zn 1f-3 -0.000000 -0.000000 -0.001411 -0.001151 -0.000408 -0.000064
2202 0Zn 4pz -0.000001 0.000000 0.145126 -0.177791 0.008450 -0.053499
2203 0Zn 4px 0.000000 0.000000 0.000014 0.000012 0.000014 0.000002
2204 0Zn 4py 0.000000 -0.000001 0.177791 0.145126 -0.053499 -0.008450
2205 1C 1s 0.000000 0.000000 -0.000002 -0.000002 0.000001 0.000000
2206 1C 2s -0.000000 -0.000000 0.000017 0.000014 -0.000006 -0.000001
2207 1C 3s 0.000000 0.000000 -0.000155 -0.000126 -0.000097 -0.000015
2208 1C 1pz -0.000008 0.000000 -0.192550 0.235889 0.138760 -0.878521
2209 1C 1px -0.000000 -0.000000 0.000000 0.000000 0.000023 0.000004
2210 1C 1py -0.000000 -0.000008 -0.235889 -0.192550 -0.878521 -0.138760
2211 1C 2pz -0.000005 -0.000000 1.600552 -1.960804 -0.154696 0.979417
2212 1C 2px 0.000000 0.000000 -0.000149 -0.000122 -0.000156 -0.000025
2213 1C 2py 0.000000 -0.000004 1.960804 1.600552 0.979417 0.154696
2214 1C 1dz2 -0.000000 0.011182 -0.000000 -0.000000 0.000000 0.000000
2215 1C 1dxz 0.000000 0.000000 -0.023149 0.028359 -0.002994 0.018956
2216 1C 1dyz -0.012933 0.000000 -0.000001 0.000001 -0.000000 0.000000
2217 1C 1dx2y2 0.000000 0.006456 0.000001 0.000001 -0.000001 -0.000000
2218 1C 1dxy -0.000000 0.000000 -0.028359 -0.023149 0.018956 0.002994
2219 1C 4s 0.000000 -0.000000 -0.000265 -0.000217 -0.000421 -0.000066
2220 1C 2dz2 -0.000000 -0.741871 0.000040 0.000033 0.000065 0.000010
2221 1C 2dxz -0.000040 -0.000000 0.450376 -0.551747 -0.098065 0.620873
2222 1C 2dyz 0.856522 -0.000000 0.000011 -0.000013 -0.000001 0.000006
2223 1C 2dx2y2 0.000000 -0.428319 -0.000096 -0.000078 -0.000124 -0.000020
2224 1C 2dxy 0.000000 -0.000040 0.551747 0.450376 0.620873 0.098065
2225 2O 1s -0.000000 0.000000 0.000002 0.000002 0.000002 0.000000
2226 2O 2s 0.000000 0.000000 0.000001 0.000001 -0.000000 -0.000000
2227 2O 3s -0.000000 0.000000 0.000109 0.000089 0.000131 0.000021
2228 2O 1pz 0.000005 0.000000 -0.112946 0.138367 0.000736 -0.004661
2229 2O 1px 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000000
2230 2O 1py -0.000000 0.000004 -0.138367 -0.112946 -0.004661 -0.000736
2231 2O 2pz 0.000005 -0.000000 -0.282563 0.346162 0.037170 -0.235334
2232 2O 2px 0.000000 0.000000 -0.000019 -0.000016 -0.000022 -0.000003
2233 2O 2py -0.000000 0.000005 -0.346162 -0.282563 -0.235334 -0.037170
2234 2O 1dz2 0.000000 0.035441 -0.000001 -0.000001 -0.000001 -0.000000
2235 2O 1dxz 0.000001 -0.000000 0.029021 -0.035553 -0.000126 0.000798
2236 2O 1dyz -0.040956 0.000000 0.000001 -0.000001 -0.000000 0.000000
2237 2O 1dx2y2 -0.000000 0.020462 -0.000000 -0.000000 0.000001 0.000000
2238 2O 1dxy 0.000000 0.000001 0.035553 0.029021 0.000798 0.000126
2239 2O 4s -0.000000 -0.000000 0.000270 0.000221 0.000360 0.000057
2240 2O 3pz 0.000011 0.000000 -0.980237 1.200869 0.082792 -0.524174
2241 2O 3px 0.000000 0.000000 -0.000057 -0.000046 -0.000084 -0.000013
2242 2O 3py -0.000000 0.000010 -1.200869 -0.980237 -0.524174 -0.082792
2243 2O 2dz2 0.000000 1.118887 -0.000011 -0.000009 -0.000017 -0.000003
2244 2O 2dxz 0.000019 -0.000000 0.983578 -1.204962 0.087878 -0.556376
2245 2O 2dyz -1.291971 0.000000 0.000020 -0.000024 0.000001 -0.000004
2246 2O 2dx2y2 -0.000000 0.645990 -0.000031 -0.000025 0.000038 0.000006
2247 2O 2dxy 0.000000 0.000019 1.204962 0.983578 -0.556376 -0.087878
2248 48 49 50 51 52 53
2249 0.63915 0.75869 0.83589 1.25047 1.25047 1.28858
2250 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2251 -------- -------- -------- -------- -------- --------
2252 0Zn 1s -0.006075 0.008871 0.008402 -0.000000 -0.000000 0.000000
2253 0Zn 2s 0.013891 -0.020368 -0.017419 0.000000 0.000000 -0.000000
2254 0Zn 3s -0.092134 0.134381 0.134894 -0.000001 -0.000002 0.000000
2255 0Zn 4s 5.136450 -2.260894 -2.061635 0.000022 0.000042 0.000000
2256 0Zn 5s 2.936527 0.662561 0.854318 0.000019 0.000036 -0.000000
2257 0Zn 1pz 0.000000 -0.000000 -0.000000 -0.000827 0.000432 0.000000
2258 0Zn 1px 0.025317 -0.016645 -0.003224 0.000000 0.000000 -0.000000
2259 0Zn 1py -0.000000 -0.000000 0.000000 0.000432 0.000827 0.000000
2260 0Zn 2pz -0.000000 0.000000 0.000000 0.003046 -0.001590 -0.000000
2261 0Zn 2px -0.082319 0.056491 0.015167 -0.000001 -0.000001 0.000000
2262 0Zn 2py 0.000000 0.000000 -0.000000 -0.001590 -0.003046 -0.000000
2263 0Zn 1dz2 0.015883 0.074484 0.095222 0.000013 0.000026 0.594039
2264 0Zn 1dxz 0.000000 0.000000 0.000000 -0.218145 0.113879 0.000000
2265 0Zn 1dyz -0.000000 -0.000000 -0.000000 0.000028 -0.000015 -0.000000
2266 0Zn 1dx2y2 -0.027510 -0.129010 -0.164930 0.000006 0.000012 0.342968
2267 0Zn 1dxy -0.000000 -0.000001 0.000001 0.113879 0.218145 -0.000014
2268 0Zn 2dz2 -0.020948 -0.017332 -0.011735 -0.000020 -0.000038 -0.887369
2269 0Zn 2dxz 0.000000 0.000000 0.000000 0.298394 -0.155771 0.000000
2270 0Zn 2dyz 0.000000 0.000000 0.000000 -0.000041 0.000021 0.000000
2271 0Zn 2dx2y2 0.036283 0.030020 0.020326 -0.000009 -0.000017 -0.512323
2272 0Zn 2dxy -0.000001 0.000001 -0.000001 -0.155771 -0.298394 0.000020
2273 0Zn 3pz 0.000000 -0.000000 0.000000 -0.168480 0.087952 0.000000
2274 0Zn 3px 2.272104 -1.338811 -1.381104 0.000011 0.000021 0.000000
2275 0Zn 3py -0.000015 0.000001 0.000001 0.087952 0.168480 -0.000007
2276 0Zn 1f0 -0.000000 -0.000000 0.000000 0.000691 -0.000361 0.000000
2277 0Zn 1f+1 -0.001658 -0.000506 -0.000481 -0.000000 -0.000000 0.000306
2278 0Zn 1f-1 0.000000 -0.000000 0.000000 -0.000149 -0.000285 0.000000
2279 0Zn 1f+2 0.000000 0.000000 -0.000000 -0.000895 0.000467 -0.000000
2280 0Zn 1f-2 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
2281 0Zn 1f+3 -0.002141 -0.000653 -0.000621 -0.000000 -0.000000 -0.000237
2282 0Zn 1f-3 0.000000 -0.000000 0.000000 -0.000571 -0.001094 0.000000
2283 0Zn 4pz 0.000000 0.000000 0.000000 -0.085228 0.044492 0.000000
2284 0Zn 4px 1.623308 0.436038 0.501392 0.000009 0.000018 -0.000000
2285 0Zn 4py -0.000017 0.000004 -0.000003 0.044492 0.085228 -0.000005
2286 1C 1s 0.076775 0.299511 -0.009115 0.000003 0.000005 -0.000000
2287 1C 2s -0.280667 -2.424329 0.127149 -0.000044 -0.000085 0.000000
2288 1C 3s -0.581553 4.751842 0.776042 -0.000028 -0.000053 0.000000
2289 1C 1pz -0.000000 -0.000000 -0.000000 -0.055384 0.028912 0.000000
2290 1C 1px 0.171448 0.008455 1.011221 -0.000013 -0.000025 0.000000
2291 1C 1py 0.000047 -0.000005 0.000018 0.028912 0.055384 -0.000002
2292 1C 2pz 0.000000 0.000000 0.000000 -1.535164 0.801403 0.000000
2293 1C 2px -4.634918 0.467949 -3.422136 -0.000012 -0.000023 0.000000
2294 1C 2py -0.000217 0.000056 -0.000032 0.801403 1.535164 -0.000083
2295 1C 1dz2 0.010278 -0.031383 0.055582 0.000002 0.000005 0.028043
2296 1C 1dxz -0.000000 -0.000000 -0.000000 0.116172 -0.060645 0.000000
2297 1C 1dyz 0.000000 -0.000000 0.000000 0.000005 -0.000003 -0.000000
2298 1C 1dx2y2 -0.017802 0.054357 -0.096271 0.000001 0.000002 0.016191
2299 1C 1dxy 0.000001 0.000002 -0.000005 -0.060645 -0.116172 0.000008
2300 1C 4s -23.489606 0.110973 -1.694321 -0.000169 -0.000324 0.000000
2301 1C 2dz2 2.848901 -0.899218 -0.344433 0.000001 0.000001 0.157414
2302 1C 2dxz 0.000000 0.000000 0.000000 -0.986796 0.515138 0.000000
2303 1C 2dyz 0.000000 -0.000000 0.000000 -0.000012 0.000006 -0.000000
2304 1C 2dx2y2 -4.934442 1.557491 0.596575 -0.000014 -0.000027 0.090883
2305 1C 2dxy -0.000104 0.000025 -0.000014 0.515138 0.986796 -0.000049
2306 2O 1s 0.082499 -0.036722 -0.030248 0.000005 0.000010 -0.000000
2307 2O 2s 0.004976 -0.121169 -0.119300 0.000027 0.000052 -0.000000
2308 2O 3s 4.928724 -1.504607 1.040314 -0.000047 -0.000090 0.000000
2309 2O 1pz -0.000000 -0.000000 -0.000000 -0.796392 0.415741 0.000000
2310 2O 1px 0.023361 -0.432022 0.399984 0.000006 0.000012 -0.000000
2311 2O 1py -0.000008 -0.000005 0.000013 0.415741 0.796392 -0.000040
2312 2O 2pz -0.000000 -0.000000 0.000000 1.821328 -0.950789 -0.000000
2313 2O 2px -0.764975 0.282281 -0.315669 -0.000035 -0.000067 0.000000
2314 2O 2py -0.000025 0.000006 -0.000009 -0.950789 -1.821328 0.000094
2315 2O 1dz2 -0.024502 0.025218 -0.037774 0.000000 0.000001 -0.010351
2316 2O 1dxz 0.000000 0.000000 0.000000 -0.038725 0.020216 -0.000000
2317 2O 1dyz -0.000000 0.000000 -0.000000 -0.000001 0.000001 0.000000
2318 2O 1dx2y2 0.042439 -0.043679 0.065427 -0.000002 -0.000004 -0.005976
2319 2O 1dxy -0.000000 -0.000001 0.000004 0.020216 0.038725 -0.000003
2320 2O 4s 16.132486 -1.577732 1.202448 0.000187 0.000359 -0.000000
2321 2O 3pz -0.000000 -0.000000 -0.000000 0.528306 -0.275792 -0.000000
2322 2O 3px -3.461287 -0.060899 -0.028663 -0.000063 -0.000121 0.000000
2323 2O 3py -0.000104 -0.000003 -0.000001 -0.275792 -0.528306 0.000030
2324 2O 2dz2 -0.123416 -0.258003 0.502464 -0.000022 -0.000042 -0.117652
2325 2O 2dxz 0.000000 0.000000 0.000000 -0.716210 0.373884 0.000000
2326 2O 2dyz -0.000000 0.000000 -0.000000 -0.000023 0.000012 0.000000
2327 2O 2dx2y2 0.213764 0.446875 -0.870293 0.000014 0.000027 -0.067927
2328 2O 2dxy -0.000013 0.000042 -0.000019 0.373884 0.716210 -0.000040
2329 54 55 56 57 58 59
2330 1.28868 1.35244 1.42843 1.42843 1.54687 1.66955
2331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2332 -------- -------- -------- -------- -------- --------
2333 0Zn 1s -0.000000 -0.000200 0.000000 0.000000 -0.009766 -0.000000
2334 0Zn 2s 0.000000 -0.001391 -0.000000 -0.000000 0.021880 -0.000000
2335 0Zn 3s -0.000000 -0.010440 0.000000 0.000001 -0.150152 -0.000000
2336 0Zn 4s 0.000000 2.152934 0.000005 0.000023 2.333282 -0.000000
2337 0Zn 5s 0.000000 0.336130 -0.000001 -0.000007 -0.179402 -0.000000
2338 0Zn 1pz -0.000000 -0.000000 0.009846 -0.001957 0.000000 0.000000
2339 0Zn 1px 0.000000 -0.002322 -0.000000 -0.000000 0.020887 -0.000000
2340 0Zn 1py 0.000000 0.000000 -0.001957 -0.009846 -0.000000 0.000000
2341 0Zn 2pz 0.000000 0.000000 -0.032127 0.006384 -0.000000 -0.000000
2342 0Zn 2px -0.000000 0.006083 0.000000 0.000001 -0.070433 0.000000
2343 0Zn 2py -0.000000 -0.000000 0.006384 0.032127 0.000000 -0.000000
2344 0Zn 1dz2 0.000000 -0.017319 0.000000 0.000001 0.299954 0.000000
2345 0Zn 1dxz 0.000014 0.000000 -0.611364 0.121489 -0.000000 -0.000003
2346 0Zn 1dyz 0.685931 0.000000 0.000002 -0.000000 -0.000000 0.022074
2347 0Zn 1dx2y2 0.000000 0.029997 0.000001 0.000003 -0.519535 -0.000000
2348 0Zn 1dxy -0.000000 -0.000013 0.121489 0.611364 0.000003 -0.000000
2349 0Zn 2dz2 -0.000000 -0.004255 -0.000001 -0.000003 -0.569519 -0.000000
2350 0Zn 2dxz -0.000019 -0.000000 1.013714 -0.201443 0.000000 0.000004
2351 0Zn 2dyz -1.024649 -0.000000 -0.000004 0.000001 0.000000 -0.042715
2352 0Zn 2dx2y2 -0.000000 0.007371 -0.000001 -0.000004 0.986435 0.000000
2353 0Zn 2dxy 0.000000 0.000022 -0.201443 -1.013714 -0.000004 0.000000
2354 0Zn 3pz 0.000007 -0.000000 0.365258 -0.072583 0.000000 -0.000000
2355 0Zn 3px 0.000000 1.007187 0.000002 0.000011 1.622724 -0.000000
2356 0Zn 3py -0.000000 0.000009 -0.072583 -0.365258 -0.000003 0.000000
2357 0Zn 1f0 -0.000000 -0.000000 0.000763 -0.000152 0.000000 0.000000
2358 0Zn 1f+1 0.000000 -0.001071 -0.000000 -0.000000 0.001272 -0.000000
2359 0Zn 1f-1 0.000000 -0.000000 -0.000064 -0.000321 0.000000 -0.000000
2360 0Zn 1f+2 0.000000 0.000000 -0.000997 0.000198 0.000000 -0.000000
2361 0Zn 1f-2 0.000369 -0.000000 0.000000 -0.000000 -0.000000 0.000485
2362 0Zn 1f+3 -0.000000 -0.001383 -0.000000 -0.000000 0.001642 0.000000
2363 0Zn 1f-3 0.000000 -0.000000 -0.000241 -0.001214 0.000000 0.000000
2364 0Zn 4pz 0.000005 0.000000 0.166573 -0.033101 -0.000000 -0.000001
2365 0Zn 4px 0.000000 0.270827 -0.000000 -0.000001 -0.094039 -0.000000
2366 0Zn 4py 0.000000 0.000013 -0.033101 -0.166573 -0.000000 -0.000000
2367 1C 1s 0.000000 -0.135033 -0.000001 -0.000005 -0.062920 0.000000
2368 1C 2s -0.000000 2.308145 0.000018 0.000088 0.595161 0.000000
2369 1C 3s 0.000000 2.755534 0.000029 0.000144 -0.956016 0.000000
2370 1C 1pz 0.000002 -0.000000 0.080075 -0.015912 0.000000 0.000000
2371 1C 1px 0.000000 0.540460 0.000005 0.000026 -0.138674 0.000000
2372 1C 1py 0.000000 0.000023 -0.015912 -0.080075 -0.000001 0.000000
2373 1C 2pz 0.000083 0.000000 0.389481 -0.077397 -0.000000 0.000001
2374 1C 2px -0.000000 0.265464 0.000009 0.000046 2.014813 0.000000
2375 1C 2py -0.000000 0.000098 -0.077397 -0.389481 -0.000048 0.000000
2376 1C 1dz2 0.000000 -0.124274 -0.000001 -0.000004 -0.167770 0.000000
2377 1C 1dxz -0.000008 -0.000000 -0.156554 0.031110 -0.000000 0.000024
2378 1C 1dyz 0.032388 0.000000 -0.000000 0.000000 0.000000 -1.019218
2379 1C 1dx2y2 0.000000 0.215249 0.000001 0.000007 0.290587 0.000000
2380 1C 1dxy 0.000000 -0.000005 0.031110 0.156554 -0.000020 0.000000
2381 1C 4s -0.000000 -2.479669 0.000022 0.000113 -0.472147 0.000000
2382 1C 2dz2 0.000000 1.276958 0.000005 0.000024 0.706003 -0.000000
2383 1C 2dxz 0.000049 0.000000 1.015288 -0.201756 -0.000000 -0.000004
2384 1C 2dyz 0.181740 0.000000 0.000006 -0.000001 -0.000000 0.223172
2385 1C 2dx2y2 0.000000 -2.211756 -0.000006 -0.000029 -1.222833 0.000000
2386 1C 2dxy -0.000000 0.000050 -0.201756 -1.015288 -0.000020 0.000000
2387 2O 1s 0.000000 -0.097269 -0.000001 -0.000003 -0.087117 0.000000
2388 2O 2s 0.000000 -0.417747 -0.000002 -0.000009 -0.519034 0.000000
2389 2O 3s -0.000000 1.167615 0.000002 0.000009 0.481263 -0.000000
2390 2O 1pz 0.000040 0.000000 0.334544 -0.066480 -0.000000 0.000000
2391 2O 1px 0.000000 -0.648105 -0.000004 -0.000019 0.199456 -0.000000
2392 2O 1py -0.000000 0.000047 -0.066480 -0.334544 -0.000002 -0.000000
2393 2O 2pz -0.000094 -0.000000 -0.874636 0.173806 0.000000 -0.000002
2394 2O 2px -0.000000 2.956625 0.000023 0.000115 0.213446 0.000000
2395 2O 2py 0.000000 -0.000091 0.173806 0.874636 0.000041 -0.000000
2396 2O 1dz2 -0.000000 -0.044089 -0.000000 -0.000001 0.008837 0.000000
2397 2O 1dxz 0.000003 0.000000 0.005891 -0.001171 0.000000 0.000002
2398 2O 1dyz -0.011959 -0.000000 0.000001 -0.000000 0.000000 -0.108185
2399 2O 1dx2y2 -0.000000 0.076364 0.000001 0.000005 -0.015307 0.000000
2400 2O 1dxy -0.000000 0.000006 -0.001171 -0.005891 0.000004 -0.000000
2401 2O 4s 0.000000 -2.262423 -0.000050 -0.000252 -0.471687 -0.000000
2402 2O 3pz -0.000029 -0.000000 -0.359014 0.071342 0.000000 0.000000
2403 2O 3px -0.000000 1.911356 0.000023 0.000116 0.457017 0.000000
2404 2O 3py 0.000000 -0.000024 0.071342 0.359014 0.000022 0.000000
2405 2O 2dz2 -0.000000 0.806533 0.000008 0.000041 -0.107150 -0.000000
2406 2O 2dxz 0.000040 0.000000 0.119253 -0.023698 -0.000000 -0.000002
2407 2O 2dyz -0.135826 -0.000000 0.000011 -0.000002 0.000000 0.125273
2408 2O 2dx2y2 -0.000000 -1.396957 -0.000009 -0.000047 0.185589 -0.000000
2409 2O 2dxy -0.000000 -0.000017 -0.023698 -0.119253 -0.000039 0.000000
2410 60 61 62 63 64 65
2411 1.66962 1.75182 1.76491 1.76491 2.35388 2.62506
2412 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2413 -------- -------- -------- -------- -------- --------
2414 0Zn 1s 0.000000 0.001300 0.000000 -0.000000 -0.006647 -0.000000
2415 0Zn 2s -0.000000 -0.003784 -0.000000 0.000001 0.016193 0.000000
2416 0Zn 3s 0.000000 0.016457 0.000000 -0.000006 -0.097221 -0.000000
2417 0Zn 4s -0.000000 -2.780080 -0.000002 0.000048 1.155583 0.000000
2418 0Zn 5s 0.000000 -1.187036 0.000001 -0.000015 0.072220 0.000000
2419 0Zn 1pz 0.000000 0.000000 0.002391 0.000093 0.000000 -0.000000
2420 0Zn 1px -0.000000 -0.013010 -0.000000 0.000001 0.018605 0.000000
2421 0Zn 1py -0.000000 0.000000 -0.000093 0.002391 -0.000000 0.000000
2422 0Zn 2pz -0.000000 -0.000000 -0.007357 -0.000287 -0.000000 0.000000
2423 0Zn 2px 0.000000 0.041393 0.000000 -0.000003 -0.061996 -0.000000
2424 0Zn 2py 0.000000 -0.000001 0.000287 -0.007357 0.000001 -0.000000
2425 0Zn 1dz2 0.019113 0.039109 -0.000000 0.000010 0.110941 -0.000000
2426 0Zn 1dxz -0.000000 -0.000000 -0.062619 -0.002444 0.000000 0.000001
2427 0Zn 1dyz 0.000000 -0.000000 0.000001 0.000000 0.000000 0.012200
2428 0Zn 1dx2y2 0.011035 -0.067740 0.000001 -0.000019 -0.192155 -0.000000
2429 0Zn 1dxy 0.000003 -0.000006 0.002444 -0.062619 0.000002 -0.000000
2430 0Zn 2dz2 -0.036988 -0.092782 0.000001 -0.000020 -0.242842 0.000000
2431 0Zn 2dxz 0.000000 0.000000 0.096724 0.003775 -0.000000 -0.000002
2432 0Zn 2dyz -0.000000 0.000000 -0.000002 -0.000000 -0.000000 -0.028473
2433 0Zn 2dx2y2 -0.021355 0.160703 -0.000001 0.000038 0.420615 0.000000
2434 0Zn 2dxy -0.000004 0.000013 -0.003775 0.096724 -0.000004 0.000000
2435 0Zn 3pz 0.000000 0.000000 0.052470 0.002048 0.000000 -0.000003
2436 0Zn 3px -0.000000 -0.953835 -0.000002 0.000048 0.816912 0.000000
2437 0Zn 3py 0.000000 0.000018 -0.002048 0.052470 -0.000003 0.000000
2438 0Zn 1f0 0.000000 -0.000000 -0.000563 -0.000022 0.000000 -0.000000
2439 0Zn 1f+1 0.000384 0.001659 -0.000000 0.000000 0.003983 -0.000000
2440 0Zn 1f-1 -0.000000 -0.000000 0.000009 -0.000229 -0.000000 -0.000000
2441 0Zn 1f+2 -0.000000 0.000000 0.000726 0.000028 -0.000000 0.000000
2442 0Zn 1f-2 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000739
2443 0Zn 1f+3 -0.000297 0.002142 -0.000000 0.000000 0.005142 -0.000000
2444 0Zn 1f-3 -0.000000 -0.000000 0.000035 -0.000890 -0.000000 0.000000
2445 0Zn 4pz 0.000000 0.000000 0.051804 0.002022 -0.000000 -0.000000
2446 0Zn 4px 0.000000 -0.691186 0.000000 -0.000009 0.014156 0.000000
2447 0Zn 4py 0.000001 0.000008 -0.002022 0.051804 0.000001 0.000000
2448 1C 1s 0.000000 0.004310 0.000000 -0.000002 -0.013029 -0.000000
2449 1C 2s -0.000000 0.228995 -0.000001 0.000027 0.879190 0.000000
2450 1C 3s 0.000000 5.656892 -0.000004 0.000105 -0.623757 -0.000000
2451 1C 1pz 0.000000 -0.000000 -0.007542 -0.000294 -0.000000 -0.000000
2452 1C 1px 0.000000 0.343636 -0.000000 0.000003 -0.068366 0.000000
2453 1C 1py -0.000000 0.000001 0.000294 -0.007542 -0.000001 0.000000
2454 1C 2pz -0.000000 0.000000 1.469470 0.057348 -0.000000 -0.000002
2455 1C 2px -0.000000 6.356581 -0.000007 0.000169 0.153202 -0.000000
2456 1C 2py -0.000001 0.000079 -0.057348 1.469470 -0.000006 -0.000000
2457 1C 1dz2 -0.882674 -0.165817 0.000001 -0.000015 0.542406 0.000000
2458 1C 1dxz -0.000000 0.000000 0.956749 0.037339 0.000000 0.000004
2459 1C 1dyz -0.000000 0.000000 0.000023 0.000001 -0.000000 -0.165417
2460 1C 1dx2y2 -0.509612 0.287203 0.000001 -0.000022 -0.939474 0.000000
2461 1C 1dxy -0.000025 -0.000007 -0.037339 0.956749 -0.000039 -0.000000
2462 1C 4s 0.000000 11.464051 -0.000005 0.000120 -1.356135 -0.000000
2463 1C 2dz2 0.193299 -2.094155 0.000000 -0.000008 0.403560 0.000000
2464 1C 2dxz 0.000000 0.000000 0.480755 0.018762 0.000000 -0.000009
2465 1C 2dyz 0.000000 -0.000000 0.000008 0.000000 0.000000 0.197312
2466 1C 2dx2y2 0.111601 3.627183 -0.000000 -0.000002 -0.698986 -0.000000
2467 1C 2dxy 0.000004 0.000070 -0.018762 0.480755 -0.000004 -0.000000
2468 2O 1s 0.000000 0.299745 -0.000000 0.000003 0.120896 -0.000000
2469 2O 2s 0.000000 2.614699 -0.000001 0.000036 0.734199 -0.000000
2470 2O 3s -0.000000-10.583552 0.000008 -0.000203 -0.004964 0.000000
2471 2O 1pz 0.000000 0.000000 0.178174 0.006954 0.000000 -0.000001
2472 2O 1px -0.000000 -0.041655 -0.000000 0.000005 -0.677287 0.000000
2473 2O 1py -0.000000 -0.000022 -0.006954 0.178174 -0.000014 -0.000000
2474 2O 2pz -0.000000 -0.000000 -1.191131 -0.046486 -0.000000 0.000003
2475 2O 2px -0.000000 2.351989 -0.000003 0.000085 0.754459 -0.000000
2476 2O 2py 0.000002 0.000137 0.046486 -1.191131 0.000008 0.000000
2477 2O 1dz2 -0.093658 -0.065054 0.000000 -0.000002 0.048120 -0.000000
2478 2O 1dxz 0.000000 -0.000000 -0.298256 -0.011640 -0.000000 -0.000022
2479 2O 1dyz -0.000000 0.000000 -0.000006 -0.000000 -0.000000 1.034123
2480 2O 1dx2y2 -0.054074 0.112677 -0.000001 0.000016 -0.083346 -0.000000
2481 2O 1dxy -0.000002 0.000011 0.011640 -0.298256 -0.000012 -0.000000
2482 2O 4s -0.000000 -8.851502 0.000006 -0.000144 0.620527 0.000000
2483 2O 3pz -0.000000 -0.000000 -0.568316 -0.022179 0.000000 0.000002
2484 2O 3px -0.000000 1.763817 -0.000002 0.000054 0.066419 -0.000000
2485 2O 3py 0.000000 0.000095 0.022179 -0.568316 -0.000008 0.000000
2486 2O 2dz2 0.108455 -0.000117 0.000000 -0.000004 0.181406 0.000000
2487 2O 2dxz -0.000000 0.000000 0.964000 0.037622 -0.000000 0.000008
2488 2O 2dyz 0.000000 0.000000 0.000022 0.000001 -0.000000 -0.393980
2489 2O 2dx2y2 0.062616 0.000203 0.000001 -0.000038 -0.314205 0.000000
2490 2O 2dxy 0.000002 -0.000041 -0.037622 0.964000 -0.000013 -0.000000
2491 66 67 68 69 70 71
2492 2.62535 2.95529 2.95529 3.50827 6.44972 6.44998
2493 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2494 -------- -------- -------- -------- -------- --------
2495 0Zn 1s -0.000000 -0.000000 0.000000 0.000675 0.000000 0.000000
2496 0Zn 2s 0.000000 0.000000 -0.000001 -0.002701 -0.000000 -0.000000
2497 0Zn 3s -0.000000 -0.000000 0.000003 0.005677 0.000000 0.000000
2498 0Zn 4s 0.000000 0.000000 -0.000055 -0.274916 0.000000 -0.000000
2499 0Zn 5s -0.000000 -0.000000 -0.000001 -0.391559 0.000000 -0.000000
2500 0Zn 1pz 0.000000 0.002957 -0.000000 -0.000000 -0.000000 0.000000
2501 0Zn 1px 0.000000 0.000000 -0.000001 -0.007488 -0.000000 -0.000000
2502 0Zn 1py 0.000000 0.000000 -0.002957 0.000000 -0.000000 -0.000281
2503 0Zn 2pz -0.000000 -0.009443 0.000000 0.000000 0.000000 -0.000000
2504 0Zn 2px -0.000000 -0.000000 0.000002 0.023710 0.000000 0.000000
2505 0Zn 2py -0.000000 -0.000000 0.009443 -0.000000 0.000000 0.000900
2506 0Zn 1dz2 0.010561 0.000000 -0.000002 -0.004802 0.000000 0.000000
2507 0Zn 1dxz -0.000000 -0.026947 0.000000 0.000000 0.000000 -0.000000
2508 0Zn 1dyz 0.000000 0.000000 0.000000 -0.000000 -0.000435 0.000000
2509 0Zn 1dx2y2 0.006098 -0.000000 0.000005 0.008318 0.000000 0.000000
2510 0Zn 1dxy -0.000001 -0.000000 0.026947 -0.000000 0.000000 0.001636
2511 0Zn 2dz2 -0.024651 -0.000000 0.000006 -0.008458 -0.000000 -0.000000
2512 0Zn 2dxz 0.000000 0.055728 -0.000000 -0.000000 -0.000000 0.000000
2513 0Zn 2dyz -0.000000 -0.000000 -0.000000 0.000000 0.000896 -0.000000
2514 0Zn 2dx2y2 -0.014232 0.000000 -0.000012 0.014649 -0.000000 -0.000000
2515 0Zn 2dxy 0.000002 0.000000 -0.055728 0.000001 -0.000000 -0.004488
2516 0Zn 3pz 0.000000 0.056033 -0.000000 -0.000000 -0.000000 0.000000
2517 0Zn 3px 0.000000 0.000000 -0.000034 -0.019821 0.000000 -0.000000
2518 0Zn 3py 0.000003 0.000000 -0.056033 0.000003 -0.000000 -0.006801
2519 0Zn 1f0 0.000000 0.000433 0.000000 -0.000000 0.000012 -0.000000
2520 0Zn 1f+1 0.000585 0.000000 -0.000000 -0.000343 0.000000 -0.000278
2521 0Zn 1f-1 0.000000 -0.000000 -0.000178 -0.000000 0.000000 0.140626
2522 0Zn 1f+2 -0.000000 -0.000561 -0.000000 0.000000 -0.000013 0.000000
2523 0Zn 1f-2 0.000000 0.000000 0.000000 -0.000000 1.000010 -0.000000
2524 0Zn 1f+3 -0.000453 0.000000 -0.000000 -0.000442 0.000000 0.000226
2525 0Zn 1f-3 0.000000 -0.000000 -0.000686 -0.000000 0.000000 0.990100
2526 0Zn 4pz -0.000000 -0.028374 -0.000000 0.000000 -0.000000 0.000000
2527 0Zn 4px -0.000000 -0.000000 0.000000 -0.208827 0.000000 0.000000
2528 0Zn 4py 0.000000 0.000000 0.028374 0.000004 -0.000000 -0.002195
2529 1C 1s -0.000000 -0.000000 0.000001 -0.167242 -0.000000 -0.000000
2530 1C 2s 0.000000 0.000000 -0.000016 1.564975 0.000000 0.000001
2531 1C 3s -0.000000 -0.000000 0.000020 2.481307 0.000000 0.000003
2532 1C 1pz 0.000000 0.204225 0.000000 0.000000 -0.000000 0.000000
2533 1C 1px -0.000000 0.000000 0.000008 1.095567 0.000000 0.000000
2534 1C 1py 0.000000 0.000000 -0.204225 0.000024 -0.000000 -0.003702
2535 1C 2pz 0.000000 0.103794 -0.000000 -0.000000 -0.000000 -0.000000
2536 1C 2px -0.000000 -0.000000 -0.000012 2.551967 0.000000 0.000001
2537 1C 2py 0.000002 0.000000 -0.103794 0.000053 0.000000 0.025861
2538 1C 1dz2 -0.143222 -0.000000 -0.000003 -0.374872 -0.000000 -0.000001
2539 1C 1dxz 0.000000 0.657517 0.000000 -0.000000 -0.000000 -0.000000
2540 1C 1dyz -0.000000 0.000015 0.000000 0.000000 0.001332 0.000000
2541 1C 1dx2y2 -0.082689 -0.000000 0.000034 0.649297 0.000000 -0.000000
2542 1C 1dxy -0.000004 0.000000 -0.657517 0.000029 0.000000 0.002272
2543 1C 4s -0.000000 0.000000 0.000073 3.104605 -0.000000 0.000002
2544 1C 2dz2 0.170858 0.000000 -0.000020 -0.381625 0.000000 0.000003
2545 1C 2dxz 0.000000 0.075920 -0.000000 -0.000000 -0.000000 0.000000
2546 1C 2dyz 0.000000 0.000000 0.000000 -0.000000 -0.008891 0.000000
2547 1C 2dx2y2 0.098645 -0.000000 0.000036 0.660995 -0.000000 0.000001
2548 1C 2dxy 0.000009 0.000000 -0.075920 0.000022 -0.000000 -0.006784
2549 2O 1s -0.000000 -0.000000 -0.000000 0.019855 0.000000 0.000000
2550 2O 2s -0.000000 -0.000000 -0.000000 0.646400 0.000000 0.000000
2551 2O 3s 0.000000 0.000000 -0.000018 -4.292388 -0.000000 -0.000002
2552 2O 1pz 0.000000 0.011756 -0.000000 -0.000000 -0.000000 -0.000000
2553 2O 1px -0.000000 0.000000 0.000004 0.205726 0.000000 -0.000000
2554 2O 1py 0.000001 0.000000 -0.011756 0.000004 0.000000 0.001303
2555 2O 2pz -0.000000 -0.361427 0.000000 0.000000 0.000000 0.000000
2556 2O 2px 0.000000 -0.000000 -0.000016 2.110586 0.000000 0.000002
2557 2O 2py -0.000003 -0.000000 0.361427 0.000051 -0.000000 -0.005845
2558 2O 1dz2 0.895582 0.000000 -0.000001 0.637327 0.000000 0.000000
2559 2O 1dxz -0.000000 1.058781 0.000000 -0.000000 -0.000000 0.000000
2560 2O 1dyz 0.000000 0.000023 -0.000000 -0.000000 -0.001238 0.000000
2561 2O 1dx2y2 0.517064 -0.000000 0.000047 -1.103883 -0.000000 0.000000
2562 2O 1dxy 0.000022 0.000000 -1.058781 -0.000048 -0.000000 -0.001383
2563 2O 4s 0.000000 0.000000 -0.000040 -3.154241 -0.000000 -0.000003
2564 2O 3pz -0.000000 0.029558 0.000000 0.000000 0.000000 0.000000
2565 2O 3px -0.000000 -0.000000 0.000003 0.764427 0.000000 0.000002
2566 2O 3py -0.000002 -0.000000 -0.029558 0.000023 -0.000000 -0.007719
2567 2O 2dz2 -0.341171 -0.000000 -0.000000 0.057777 0.000000 -0.000001
2568 2O 2dxz 0.000000 -0.089069 -0.000000 -0.000000 -0.000000 -0.000000
2569 2O 2dyz -0.000000 -0.000001 0.000000 0.000000 0.005759 -0.000000
2570 2O 2dx2y2 -0.196975 0.000000 -0.000002 -0.100073 -0.000000 -0.000002
2571 2O 2dxy -0.000008 0.000000 0.089069 -0.000007 0.000000 0.012889
2572 72 73 74 75 76
2573 6.44998 6.44999 6.45034 6.45034 6.45232
2574 0.00000 0.00000 0.00000 0.00000 0.00000
2575 -------- -------- -------- -------- --------
2576 0Zn 1s 0.000000 0.000000 -0.000000 0.000000 0.000251
2577 0Zn 2s -0.000000 -0.000000 0.000000 -0.000000 -0.000586
2578 0Zn 3s 0.000000 0.000000 -0.000000 0.000000 0.003782
2579 0Zn 4s -0.000000 -0.000000 0.000000 -0.000000 0.040552
2580 0Zn 5s 0.000000 -0.000000 0.000000 0.000000 0.099179
2581 0Zn 1pz 0.000281 -0.000000 -0.000030 -0.000000 0.000000
2582 0Zn 1px 0.000000 -0.000000 -0.000000 -0.000000 -0.000345
2583 0Zn 1py 0.000000 -0.000000 0.000000 -0.000030 -0.000000
2584 0Zn 2pz -0.000900 0.000000 0.000098 0.000000 -0.000000
2585 0Zn 2px -0.000000 0.000000 0.000000 0.000000 0.001181
2586 0Zn 2py -0.000000 0.000000 -0.000000 0.000098 0.000000
2587 0Zn 1dz2 -0.000000 -0.000372 -0.000000 -0.000000 -0.002419
2588 0Zn 1dxz -0.001636 0.000000 0.000181 0.000000 0.000000
2589 0Zn 1dyz -0.000000 0.000000 0.000000 -0.000000 0.000000
2590 0Zn 1dx2y2 -0.000000 -0.000215 0.000000 0.000000 0.004189
2591 0Zn 1dxy -0.000000 0.000001 -0.000000 0.000181 0.000000
2592 0Zn 2dz2 0.000000 0.000798 0.000000 0.000000 0.007773
2593 0Zn 2dxz 0.004488 -0.000000 -0.000515 -0.000000 0.000000
2594 0Zn 2dyz 0.000000 -0.000000 -0.000000 0.000000 -0.000000
2595 0Zn 2dx2y2 0.000000 0.000461 -0.000000 -0.000000 -0.013462
2596 0Zn 2dxy 0.000000 -0.000002 0.000000 -0.000515 -0.000000
2597 0Zn 3pz 0.006801 -0.000000 -0.000768 -0.000000 0.000000
2598 0Zn 3px -0.000000 -0.000000 0.000000 -0.000000 -0.002252
2599 0Zn 3py 0.000000 -0.000002 0.000000 -0.000768 -0.000000
2600 0Zn 1f0 -0.696627 0.000000 -0.717453 -0.000001 0.000000
2601 0Zn 1f+1 0.000000 0.790577 0.000000 0.000002 0.612459
2602 0Zn 1f-1 -0.000000 0.000049 -0.000001 0.990065 -0.000002
2603 0Zn 1f+2 0.717485 -0.000000 -0.696608 -0.000001 0.000000
2604 0Zn 1f-2 0.000017 0.000000 -0.000001 -0.000000 -0.000000
2605 0Zn 1f+3 -0.000000 -0.612378 0.000000 0.000000 0.790681
2606 0Zn 1f-3 -0.000000 0.000354 0.000000 -0.140613 -0.000008
2607 0Zn 4pz 0.002195 -0.000000 -0.000246 -0.000000 0.000000
2608 0Zn 4px 0.000000 0.000000 0.000000 0.000000 0.059347
2609 0Zn 4py 0.000000 -0.000001 0.000000 -0.000246 -0.000000
2610 1C 1s 0.000000 -0.000000 -0.000000 -0.000000 0.001113
2611 1C 2s -0.000000 0.000000 0.000000 0.000000 -0.021706
2612 1C 3s -0.000000 0.000000 0.000000 0.000000 0.010043
2613 1C 1pz 0.003702 -0.000000 -0.000415 -0.000000 0.000000
2614 1C 1px 0.000000 0.000000 -0.000000 0.000000 0.001638
2615 1C 1py 0.000000 -0.000001 0.000000 -0.000415 0.000000
2616 1C 2pz -0.025861 0.000000 0.002897 0.000000 0.000000
2617 1C 2px -0.000000 0.000000 -0.000000 0.000000 -0.190297
2618 1C 2py -0.000000 0.000010 -0.000000 0.002897 -0.000003
2619 1C 1dz2 0.000000 0.001154 -0.000000 -0.000000 -0.002582
2620 1C 1dxz -0.002272 0.000000 0.000254 0.000000 -0.000000
2621 1C 1dyz -0.000000 0.000000 0.000000 -0.000000 -0.000000
2622 1C 1dx2y2 0.000000 0.000666 0.000000 0.000000 0.004472
2623 1C 1dxy -0.000000 0.000001 -0.000000 0.000254 -0.000000
2624 1C 4s -0.000000 0.000000 -0.000000 0.000000 -0.578270
2625 1C 2dz2 -0.000000 -0.007702 0.000000 -0.000000 0.046594
2626 1C 2dxz 0.006784 -0.000000 -0.000767 -0.000000 0.000000
2627 1C 2dyz -0.000000 -0.000000 0.000000 0.000000 0.000000
2628 1C 2dx2y2 -0.000000 -0.004447 -0.000000 -0.000000 -0.080703
2629 1C 2dxy 0.000000 -0.000002 0.000000 -0.000767 -0.000002
2630 2O 1s 0.000000 0.000000 -0.000000 0.000000 -0.002743
2631 2O 2s 0.000000 0.000000 -0.000000 0.000000 -0.030507
2632 2O 3s 0.000000 -0.000000 0.000000 -0.000000 0.176587
2633 2O 1pz -0.001303 0.000000 0.000145 0.000000 0.000000
2634 2O 1px -0.000000 -0.000000 0.000000 -0.000000 0.003850
2635 2O 1py -0.000000 0.000001 -0.000000 0.000145 0.000000
2636 2O 2pz 0.005845 -0.000000 -0.000651 -0.000000 -0.000000
2637 2O 2px -0.000000 0.000000 0.000000 0.000000 -0.041743
2638 2O 2py 0.000000 -0.000002 0.000000 -0.000651 -0.000002
2639 2O 1dz2 -0.000000 -0.001073 0.000000 0.000000 -0.001063
2640 2O 1dxz 0.001383 -0.000000 -0.000155 -0.000000 -0.000000
2641 2O 1dyz -0.000000 -0.000000 0.000000 0.000000 0.000000
2642 2O 1dx2y2 -0.000000 -0.000619 -0.000000 -0.000000 0.001841
2643 2O 1dxy 0.000000 -0.000001 0.000000 -0.000155 -0.000000
2644 2O 4s 0.000000 -0.000000 0.000000 -0.000000 0.387089
2645 2O 3pz 0.007719 -0.000000 -0.000863 -0.000000 -0.000000
2646 2O 3px -0.000000 0.000000 -0.000000 0.000000 -0.087825
2647 2O 3py 0.000000 -0.000003 0.000000 -0.000863 -0.000004
2648 2O 2dz2 0.000000 0.004988 0.000000 0.000000 0.005134
2649 2O 2dxz -0.012889 0.000000 0.001444 0.000000 0.000000
2650 2O 2dyz 0.000000 0.000000 -0.000000 -0.000000 -0.000000
2651 2O 2dx2y2 0.000000 0.002880 -0.000000 -0.000000 -0.008892
2652 2O 2dxy -0.000000 0.000005 -0.000000 0.001444 0.000000
2653 **** ENERGY FILE WAS UPDATED (zn.co-rohf-svpd.en.tmp) ****
2654Finished Guess after 0.1 sec
2655Maximum memory used throughout the entire GUESS-calculation: 7.0 MB
2656
2657-------------------------------------------------------------------------------------------
2658 ORCA LEAN-SCF
2659 memory conserving SCF solver
2660-------------------------------------------------------------------------------------------
2661
2662----------------------------------------D-I-I-S--------------------------------------------
2663Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
2664-------------------------------------------------------------------------------------------
2665 *** Starting incremental Fock matrix formation ***
2666 1 -1889.8422738964268319 0.00e+00 2.01e-03 4.37e-02 1.79e-01 0.700 0.2
2667
2668 ----------------------------
2669 ! ITERATION 0 !
2670 ----------------------------
2671 Total Energy : -1889.842273896427 Eh
2672 Energy Change : 1889.842273896427 Eh
2673 MAX-DP : 0.043670752561
2674 RMS-DP : 0.002010020709
2675 Actual Damping : 0.7000
2676 Actual Level Shift : 0.2500 Eh
2677 alpha HOMO : -0.3587 Eh
2678 alpha LUMO : 0.0654 Eh
2679 beta HOMO : -0.1377 Eh
2680 beta LUMO : -0.0325 Eh
2681 DIIS-Error : 0.179040369773
2682
2683 2 -1889.9248929731706994 -8.26e-02 1.59e-03 2.45e-02 2.05e-02 0.700 0.2
2684
2685 ----------------------------
2686 ! ITERATION 1 !
2687 ----------------------------
2688 Total Energy : -1889.924892973171 Eh
2689 Energy Change : 0.082619076744 Eh
2690 MAX-DP : 0.024515722078
2691 RMS-DP : 0.001591660281
2692 Actual Damping : 0.7000
2693 Actual Level Shift : 0.2500 Eh
2694 alpha HOMO : -0.4184 Eh
2695 alpha LUMO : 0.0824 Eh
2696 beta HOMO : -0.1377 Eh
2697 beta LUMO : -0.0325 Eh
2698 DIIS-Error : 0.020514723917
2699
2700 ***Turning on AO-DIIS***
2701 3 -1889.9732614937570361 -4.84e-02 1.19e-03 2.26e-02 2.67e-02 0.700 0.1
2702
2703 ----------------------------
2704 ! ITERATION 2 !
2705 ----------------------------
2706 Total Energy : -1889.973261493757 Eh
2707 Energy Change : 0.048368520586 Eh
2708 MAX-DP : 0.022567557818
2709 RMS-DP : 0.001187485035
2710 Actual Damping : 0.7000
2711 Actual Level Shift : 0.2500 Eh
2712 alpha HOMO : -0.4838 Eh
2713 alpha LUMO : 0.0959 Eh
2714 beta HOMO : -0.1377 Eh
2715 beta LUMO : -0.0325 Eh
2716 DIIS-Error : 0.026742846180
2717 DIIS coefficients:
2718 0.15900 -0.60068 1.44167
2719
2720 4 -1890.0030505046131566 -2.98e-02 3.41e-03 6.64e-02 7.89e-03 0.000 0.1
2721
2722 ----------------------------
2723 ! ITERATION 3 !
2724 ----------------------------
2725 Total Energy : -1890.003050504613 Eh
2726 Energy Change : 0.029789010856 Eh
2727 MAX-DP : 0.066444588730
2728 RMS-DP : 0.003406708782
2729 Actual Damping : 0.0000
2730 Actual Level Shift : 0.2500 Eh
2731 alpha HOMO : -0.5173 Eh
2732 alpha LUMO : 0.1021 Eh
2733 beta HOMO : -0.1377 Eh
2734 beta LUMO : -0.0325 Eh
2735 DIIS-Error : 0.007888248031
2736 DIIS coefficients:
2737 0.00725 0.04887 -0.45657 1.40044
2738
2739 5 -1890.0649036063766744 -6.19e-02 3.95e-04 1.10e-02 1.82e-02 0.000 0.2
2740
2741 ----------------------------
2742 ! ITERATION 4 !
2743 ----------------------------
2744 Total Energy : -1890.064903606377 Eh
2745 Energy Change : 0.061853101764 Eh
2746 MAX-DP : 0.011014823032
2747 RMS-DP : 0.000394546568
2748 Actual Damping : 0.0000
2749 Actual Level Shift : 0.2500 Eh
2750 alpha HOMO : -0.5001 Eh
2751 alpha LUMO : 0.0988 Eh
2752 beta HOMO : -0.1377 Eh
2753 beta LUMO : -0.0325 Eh
2754 DIIS-Error : 0.018196125740
2755 DIIS coefficients:
2756 0.00628 -0.05960 -0.33051 1.66266 -0.27884
2757
2758 6 -1890.0617009652728484 3.20e-03 1.12e-04 3.46e-03 2.41e-02 0.000 0.1
2759
2760 ----------------------------
2761 ! ITERATION 5 !
2762 ----------------------------
2763 Total Energy : -1890.061700965273 Eh
2764 Energy Change : -0.003202641104 Eh
2765 MAX-DP : 0.003462189346
2766 RMS-DP : 0.000111949316
2767 Actual Damping : 0.0000
2768 Actual Level Shift : 0.2500 Eh
2769 alpha HOMO : -0.5026 Eh
2770 alpha LUMO : 0.0994 Eh
2771 beta HOMO : -0.1377 Eh
2772 beta LUMO : -0.0325 Eh
2773 DIIS-Error : 0.024059362412
2774 DIIS coefficients:
2775 -0.22615 -0.04903 -0.33336 1.61019 -0.00165
2776
2777 7 -1890.0625258208926880 -8.25e-04 1.16e-04 3.68e-03 2.31e-02 0.000 0.1
2778
2779 ----------------------------
2780 ! ITERATION 6 !
2781 ----------------------------
2782 Total Energy : -1890.062525820893 Eh
2783 Energy Change : 0.000824855620 Eh
2784 MAX-DP : 0.003684613551
2785 RMS-DP : 0.000116142583
2786 Actual Damping : 0.0000
2787 Actual Level Shift : 0.2500 Eh
2788 alpha HOMO : -0.5067 Eh
2789 alpha LUMO : 0.1002 Eh
2790 beta HOMO : -0.1377 Eh
2791 beta LUMO : -0.0325 Eh
2792 DIIS-Error : 0.023098245668
2793 DIIS coefficients:
2794 -0.18924 -0.15334 -0.35849 1.48250 0.21858
2795
2796 8 -1890.0634512594606349 -9.25e-04 2.38e-04 5.23e-03 2.23e-02 0.000 0.1
2797
2798 ----------------------------
2799 ! ITERATION 7 !
2800 ----------------------------
2801 Total Energy : -1890.063451259461 Eh
2802 Energy Change : 0.000925438568 Eh
2803 MAX-DP : 0.005229628091
2804 RMS-DP : 0.000237647494
2805 Actual Damping : 0.0000
2806 Actual Level Shift : 0.2500 Eh
2807 alpha HOMO : -0.5007 Eh
2808 alpha LUMO : 0.0993 Eh
2809 beta HOMO : -0.1377 Eh
2810 beta LUMO : -0.0325 Eh
2811 DIIS-Error : 0.022251704373
2812 DIIS coefficients:
2813 -0.34590 -0.29501 -0.25976 0.99732 0.90335
2814
2815 9 -1890.0621273795698016 1.32e-03 1.81e-03 4.28e-02 2.85e-02 0.000 0.1
2816
2817 ----------------------------
2818 ! ITERATION 8 !
2819 ----------------------------
2820 Total Energy : -1890.062127379570 Eh
2821 Energy Change : -0.001323879891 Eh
2822 MAX-DP : 0.042793932432
2823 RMS-DP : 0.001809227438
2824 Actual Damping : 0.0000
2825 Actual Level Shift : 0.2500 Eh
2826 alpha HOMO : -0.5679 Eh
2827 alpha LUMO : 0.1140 Eh
2828 beta HOMO : -0.1377 Eh
2829 beta LUMO : -0.0325 Eh
2830 DIIS-Error : 0.028501976610
2831 DIIS coefficients:
2832 -0.93830 -0.80764 -0.52949 -0.37761 3.65305
2833
2834 10 -1890.0717345143152670 -9.61e-03 5.38e-04 1.27e-02 9.23e-03 0.000 0.1
2835
2836 ----------------------------
2837 ! ITERATION 9 !
2838 ----------------------------
2839 Total Energy : -1890.071734514315 Eh
2840 Energy Change : 0.009607134745 Eh
2841 MAX-DP : 0.012678573360
2842 RMS-DP : 0.000537785691
2843 Actual Damping : 0.0000
2844 Actual Level Shift : 0.2500 Eh
2845 alpha HOMO : -0.5639 Eh
2846 alpha LUMO : 0.1132 Eh
2847 beta HOMO : -0.1377 Eh
2848 beta LUMO : -0.0325 Eh
2849 DIIS-Error : 0.009229097495
2850 DIIS coefficients:
2851 -0.08079 -0.06723 -0.04564 0.13048 1.06319
2852
2853 11 -1890.0736198063148095 -1.89e-03 9.32e-04 2.19e-02 7.24e-03 0.000 0.1
2854
2855 ----------------------------
2856 ! ITERATION 10 !
2857 ----------------------------
2858 Total Energy : -1890.073619806315 Eh
2859 Energy Change : 0.001885292000 Eh
2860 MAX-DP : 0.021929816646
2861 RMS-DP : 0.000931508825
2862 Actual Damping : 0.0000
2863 Actual Level Shift : 0.2500 Eh
2864 alpha HOMO : -0.5671 Eh
2865 alpha LUMO : 0.1132 Eh
2866 beta HOMO : -0.1377 Eh
2867 beta LUMO : -0.0325 Eh
2868 DIIS-Error : 0.007236009591
2869 DIIS coefficients:
2870 2.05223 -0.01627 -0.03265 -0.03114 -0.97216
2871
2872 12 -1890.0764772156810523 -2.86e-03 1.10e-03 2.50e-02 4.73e-03 0.000 0.1
2873
2874 ----------------------------
2875 ! ITERATION 11 !
2876 ----------------------------
2877 Total Energy : -1890.076477215681 Eh
2878 Energy Change : 0.002857409366 Eh
2879 MAX-DP : 0.024954009940
2880 RMS-DP : 0.001104848620
2881 Actual Damping : 0.0000
2882 Actual Level Shift : 0.2500 Eh
2883 alpha HOMO : -0.5774 Eh
2884 alpha LUMO : 0.1135 Eh
2885 beta HOMO : -0.1377 Eh
2886 beta LUMO : -0.0325 Eh
2887 DIIS-Error : 0.004729175779
2888 DIIS coefficients:
2889 -0.49059 1.84485 -0.00745 -0.00455 -0.34226
2890
2891 13 -1890.0791262702812219 -2.65e-03 7.26e-04 1.28e-02 4.06e-03 0.000 0.1
2892
2893 ----------------------------
2894 ! ITERATION 12 !
2895 ----------------------------
2896 Total Energy : -1890.079126270281 Eh
2897 Energy Change : 0.002649054600 Eh
2898 MAX-DP : 0.012767727527
2899 RMS-DP : 0.000725547175
2900 Actual Damping : 0.0000
2901 Actual Level Shift : 0.2500 Eh
2902 alpha HOMO : -0.5859 Eh
2903 alpha LUMO : 0.1140 Eh
2904 beta HOMO : -0.1377 Eh
2905 beta LUMO : -0.0325 Eh
2906 DIIS-Error : 0.004055078934
2907 DIIS coefficients:
2908 -0.19128 -0.56718 1.59683 -0.01304 0.17467
2909
2910 *** Initializing SOSCF ***
2911---------------------------------------S-O-S-C-F--------------------------------------
2912Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
2913--------------------------------------------------------------------------------------
2914 14 -1890.0804880552248051 -1.36e-03 7.11e-04 1.43e-02 3.26e-03 0.1
2915
2916 ----------------------------
2917 ! ITERATION 13 !
2918 ----------------------------
2919 Total Energy : -1890.080488055225 Eh
2920 Energy Change : 0.001361784944 Eh
2921 MAX-DP : 0.014274786157
2922 RMS-DP : 0.000710796034
2923 Orbital gradient : 0.003262253939
2924 Orbital Rotation : 0.003262253939
2925 alpha HOMO : -0.5890 Eh
2926 alpha LUMO : -0.1359 Eh
2927 beta HOMO : -0.1377 Eh
2928 beta LUMO : -0.0325 Eh
2929
2930 *** Restarting incremental Fock matrix formation ***
2931 15 -1890.0814859828333283 -9.98e-04 3.35e-04 9.42e-03 2.26e-03 0.1
2932
2933 ----------------------------
2934 ! ITERATION 14 !
2935 ----------------------------
2936 Total Energy : -1890.081485982833 Eh
2937 Energy Change : 0.000997927609 Eh
2938 MAX-DP : 0.009417988629
2939 RMS-DP : 0.000335221809
2940 Orbital gradient : 0.002264107364
2941 Orbital Rotation : 0.015879138005
2942 alpha HOMO : -0.5890 Eh
2943 alpha LUMO : -0.1359 Eh
2944 beta HOMO : -0.1377 Eh
2945 beta LUMO : -0.0325 Eh
2946
2947 16 -1890.0818092715105649 -3.23e-04 1.19e-03 3.11e-02 1.58e-03 0.1
2948
2949 ----------------------------
2950 ! ITERATION 15 !
2951 ----------------------------
2952 Total Energy : -1890.081809271511 Eh
2953 Energy Change : 0.000323288677 Eh
2954 MAX-DP : 0.031080209713
2955 RMS-DP : 0.001194374612
2956 Orbital gradient : 0.001581913786
2957 Orbital Rotation : 0.052974242210
2958 alpha HOMO : -0.5890 Eh
2959 alpha LUMO : -0.1359 Eh
2960 beta HOMO : -0.1377 Eh
2961 beta LUMO : -0.0325 Eh
2962
2963 17 -1890.0823412595150330 -5.32e-04 1.45e-04 2.70e-03 1.72e-03 0.1
2964
2965 ----------------------------
2966 ! ITERATION 16 !
2967 ----------------------------
2968 Total Energy : -1890.082341259515 Eh
2969 Energy Change : 0.000531988004 Eh
2970 MAX-DP : 0.002699396015
2971 RMS-DP : 0.000145233427
2972 Orbital gradient : 0.001719142318
2973 Orbital Rotation : 0.004035136705
2974 alpha HOMO : -0.5890 Eh
2975 alpha LUMO : -0.1359 Eh
2976 beta HOMO : -0.1377 Eh
2977 beta LUMO : -0.0325 Eh
2978
2979 18 -1890.0823845955271736 -4.33e-05 1.94e-04 3.78e-03 1.03e-03 0.1
2980
2981 ----------------------------
2982 ! ITERATION 17 !
2983 ----------------------------
2984 Total Energy : -1890.082384595527 Eh
2985 Energy Change : 0.000043336012 Eh
2986 MAX-DP : 0.003776006158
2987 RMS-DP : 0.000194479606
2988 Orbital gradient : 0.001029268791
2989 Orbital Rotation : 0.006222995610
2990 alpha HOMO : -0.5890 Eh
2991 alpha LUMO : -0.1359 Eh
2992 beta HOMO : -0.1377 Eh
2993 beta LUMO : -0.0325 Eh
2994
2995 19 -1890.0824125770589035 -2.80e-05 5.93e-05 1.59e-03 4.31e-04 0.1
2996
2997 ----------------------------
2998 ! ITERATION 18 !
2999 ----------------------------
3000 Total Energy : -1890.082412577059 Eh
3001 Energy Change : 0.000027981532 Eh
3002 MAX-DP : 0.001591713377
3003 RMS-DP : 0.000059296145
3004 Orbital gradient : 0.000430913917
3005 Orbital Rotation : 0.001407341722
3006 alpha HOMO : -0.5890 Eh
3007 alpha LUMO : -0.1359 Eh
3008 beta HOMO : -0.1377 Eh
3009 beta LUMO : -0.0325 Eh
3010
3011 20 -1890.0824162342091768 -3.66e-06 3.46e-05 1.18e-03 2.44e-04 0.1
3012
3013 ----------------------------
3014 ! ITERATION 19 !
3015 ----------------------------
3016 Total Energy : -1890.082416234209 Eh
3017 Energy Change : 0.000003657150 Eh
3018 MAX-DP : 0.001181616642
3019 RMS-DP : 0.000034568318
3020 Orbital gradient : 0.000243791655
3021 Orbital Rotation : 0.000538344367
3022 alpha HOMO : -0.5890 Eh
3023 alpha LUMO : -0.1359 Eh
3024 beta HOMO : -0.1377 Eh
3025 beta LUMO : -0.0325 Eh
3026
3027 21 -1890.0824174405067879 -1.21e-06 2.88e-05 1.04e-03 1.12e-04 0.1
3028
3029 ----------------------------
3030 ! ITERATION 20 !
3031 ----------------------------
3032 Total Energy : -1890.082417440507 Eh
3033 Energy Change : 0.000001206298 Eh
3034 MAX-DP : 0.001044839747
3035 RMS-DP : 0.000028847680
3036 Orbital gradient : 0.000112236094
3037 Orbital Rotation : 0.000477191399
3038 alpha HOMO : -0.5890 Eh
3039 alpha LUMO : -0.1359 Eh
3040 beta HOMO : -0.1377 Eh
3041 beta LUMO : -0.0325 Eh
3042
3043 22 -1890.0824178024763569 -3.62e-07 3.56e-06 1.13e-04 5.09e-05 0.1
3044 **** Energy Check signals convergence ****
3045
3046 ----------------------------
3047 ! ITERATION 21 !
3048 ----------------------------
3049 Total Energy : -1890.082417802476 Eh
3050 Energy Change : 0.000000361970 Eh
3051 MAX-DP : 0.000113419370
3052 RMS-DP : 0.000003556999
3053 Orbital gradient : 0.000050889582
3054 Orbital Rotation : 0.000069374249
3055 alpha HOMO : -0.5890 Eh
3056 alpha LUMO : -0.1359 Eh
3057 beta HOMO : -0.1377 Eh
3058 beta LUMO : -0.0325 Eh
3059
3060
3061 *****************************************************
3062 * SUCCESS *
3063 * SCF CONVERGED AFTER 22 CYCLES *
3064 *****************************************************
3065
3066 **** ENERGY FILE WAS UPDATED (zn.co-rohf-svpd.en.tmp) ****
3067
3068----------------
3069TOTAL SCF ENERGY
3070----------------
3071
3072Total Energy : -1890.08241780247636 Eh -51431.75733 eV
3073
3074Components:
3075Nuclear Repulsion : 103.25066346378043 Eh 2809.59339 eV
3076Electronic Energy : -1993.33308126625684 Eh -54241.35072 eV
3077One Electron Energy: -2840.76837438495113 Eh -77301.23739 eV
3078Two Electron Energy: 847.43529311869429 Eh 23059.88667 eV
3079
3080Virial components:
3081Potential Energy : -3779.07863268607252 Eh -102833.95757 eV
3082Kinetic Energy : 1888.99621488359594 Eh 51402.20024 eV
3083Virial Ratio : 2.00057501593191
3084
3085---------------
3086SCF CONVERGENCE
3087---------------
3088
3089 Last Energy change ... 3.6197e-07 Tolerance : 1.0000e-06
3090 Last MAX-Density change ... 1.1342e-04 Tolerance : 1.0000e-05
3091 Last RMS-Density change ... 3.5570e-06 Tolerance : 1.0000e-06
3092 Last DIIS Error ... 3.2623e-03 Tolerance : 1.0000e-06
3093 Last Orbital Gradient ... 5.0890e-05 Tolerance : 5.0000e-05
3094 Last Orbital Rotation ... 6.9374e-05 Tolerance : 5.0000e-05
3095
3096
3097----------------
3098ORBITAL ENERGIES
3099----------------
3100
3101 NO OCC E(Eh) E(eV)
3102 0 2.0000 -353.359676 -9615.4056
3103 1 2.0000 -44.426401 -1208.9038
3104 2 2.0000 -39.003788 -1061.3470
3105 3 2.0000 -39.003788 -1061.3470
3106 4 2.0000 -39.002819 -1061.3207
3107 5 2.0000 -20.652167 -561.9740
3108 6 2.0000 -11.396044 -310.1021
3109 7 2.0000 -5.711473 -155.4171
3110 8 2.0000 -3.919613 -106.6581
3111 9 2.0000 -3.919613 -106.6581
3112 10 2.0000 -3.919975 -106.6679
3113 11 2.0000 -1.455783 -39.6139
3114 12 2.0000 -0.869482 -23.6598
3115 13 2.0000 -0.861560 -23.4442
3116 14 2.0000 -0.861560 -23.4442
3117 15 2.0000 -0.860105 -23.4046
3118 16 2.0000 -0.860105 -23.4046
3119 17 2.0000 -0.781283 -21.2598
3120 18 2.0000 -0.612519 -16.6675
3121 19 2.0000 -0.611731 -16.6460
3122 20 2.0000 -0.611731 -16.6460
3123 21 0.6667 -0.330846 -9.0028
3124 22 0.6667 -0.206099 -5.6082
3125 23 0.6667 -0.206099 -5.6082
3126 24 0.0000 -0.005408 -0.1472
3127 25 0.0000 -0.006312 -0.1718
3128 26 0.0000 -0.006312 -0.1718
3129 27 0.0000 0.044249 1.2041
3130 28 0.0000 0.098026 2.6674
3131 29 0.0000 0.111575 3.0361
3132 30 0.0000 0.111575 3.0361
3133 31 0.0000 0.152437 4.1480
3134 32 0.0000 0.147561 4.0153
3135 33 0.0000 0.147561 4.0153
3136 34 0.0000 0.168189 4.5767
3137*Only the first 10 virtual orbitals were printed.
3138------------------
3139MOLECULAR ORBITALS (RHF, ROHF)
3140------------------
3141 0 1 2 3 4 5
3142 -353.35968 -44.42640 -39.00379 -39.00379 -39.00282 -20.65217
3143 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
3144 -------- -------- -------- -------- -------- --------
3145 0Zn 1s -0.995287 0.341515 0.000000 -0.000000 0.000289 -0.000004
3146 0Zn 2s -0.014915 -1.047080 -0.000000 0.000000 -0.000909 0.000009
3147 0Zn 3s 0.003113 -0.014221 -0.000000 0.000000 -0.000329 -0.000056
3148 0Zn 4s -0.003055 0.005130 0.000000 -0.000000 0.006160 0.011345
3149 0Zn 5s 0.000295 -0.000600 0.000000 -0.000000 0.002913 0.004434
3150 0Zn 1pz 0.000000 0.000000 -0.991535 -0.059048 0.000000 0.000000
3151 0Zn 1px -0.000015 0.000933 -0.000000 0.000001 -0.993234 0.000039
3152 0Zn 1py -0.000000 -0.000000 0.059048 -0.991535 -0.000001 -0.000000
3153 0Zn 2pz -0.000000 0.000000 -0.018008 -0.001072 0.000000 -0.000000
3154 0Zn 2px 0.000061 -0.000062 -0.000000 0.000000 -0.018227 -0.000122
3155 0Zn 2py 0.000000 -0.000000 0.001072 -0.018008 -0.000000 0.000000
3156 0Zn 1dz2 -0.000024 0.000027 -0.000000 0.000000 0.000019 -0.000037
3157 0Zn 1dxz 0.000000 -0.000000 0.000026 0.000002 -0.000000 -0.000000
3158 0Zn 1dyz 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
3159 0Zn 1dx2y2 0.000042 -0.000047 -0.000000 0.000000 -0.000033 0.000063
3160 0Zn 1dxy -0.000000 0.000000 -0.000002 0.000026 0.000000 0.000000
3161 0Zn 2dz2 0.000102 -0.000152 -0.000000 0.000000 -0.000229 0.000153
3162 0Zn 2dxz -0.000000 -0.000000 0.000141 0.000008 -0.000000 0.000000
3163 0Zn 2dyz 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
3164 0Zn 2dx2y2 -0.000177 0.000264 0.000000 -0.000000 0.000397 -0.000265
3165 0Zn 2dxy 0.000000 -0.000000 -0.000008 0.000141 -0.000000 -0.000000
3166 0Zn 3pz 0.000000 0.000000 0.002793 0.000166 -0.000000 0.000000
3167 0Zn 3px -0.001191 0.001832 0.000000 -0.000000 0.006043 0.004107
3168 0Zn 3py 0.000000 -0.000000 -0.000166 0.002793 -0.000000 -0.000000
3169 0Zn 1f0 -0.000000 0.000000 -0.000003 -0.000000 0.000000 0.000000
3170 0Zn 1f+1 0.000002 -0.000001 0.000000 -0.000000 0.000001 0.000010
3171 0Zn 1f-1 0.000000 -0.000000 0.000000 -0.000001 -0.000000 -0.000000
3172 0Zn 1f+2 0.000000 -0.000000 0.000004 0.000000 -0.000000 -0.000000
3173 0Zn 1f-2 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
3174 0Zn 1f+3 0.000002 -0.000001 0.000000 -0.000000 0.000001 0.000013
3175 0Zn 1f-3 0.000000 -0.000000 0.000000 -0.000005 -0.000000 -0.000000
3176 0Zn 4pz -0.000000 0.000000 -0.000841 -0.000050 0.000000 0.000000
3177 0Zn 4px -0.000118 0.000191 0.000000 -0.000000 0.000632 0.002741
3178 0Zn 4py 0.000000 -0.000000 0.000050 -0.000841 -0.000000 -0.000000
3179 1C 1s 0.000017 -0.000021 -0.000000 0.000000 0.000027 -0.000304
3180 1C 2s -0.000350 0.000478 0.000000 -0.000000 0.000302 0.000402
3181 1C 3s 0.000868 -0.001532 -0.000000 0.000000 -0.002888 -0.018349
3182 1C 1pz -0.000000 -0.000000 0.000021 0.000001 -0.000000 -0.000000
3183 1C 1px 0.000073 -0.000110 0.000000 -0.000000 -0.000094 0.000288
3184 1C 1py -0.000000 0.000000 -0.000001 0.000021 0.000000 0.000000
3185 1C 2pz 0.000000 0.000000 -0.000106 -0.000006 0.000000 0.000000
3186 1C 2px -0.000256 0.000244 -0.000000 0.000000 -0.002513 -0.021927
3187 1C 2py 0.000000 -0.000000 0.000006 -0.000106 -0.000000 -0.000000
3188 1C 1dz2 -0.000035 0.000062 0.000000 -0.000000 0.000199 -0.000492
3189 1C 1dxz 0.000000 -0.000000 0.000049 0.000003 -0.000000 -0.000000
3190 1C 1dyz -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
3191 1C 1dx2y2 0.000060 -0.000107 -0.000000 0.000000 -0.000345 0.000852
3192 1C 1dxy 0.000000 -0.000000 -0.000003 0.000049 -0.000000 0.000000
3193 1C 4s 0.004011 -0.006492 -0.000000 0.000000 -0.021733 -0.040458
3194 1C 2dz2 -0.000702 0.001080 0.000000 -0.000000 0.002677 0.008346
3195 1C 2dxz -0.000000 0.000000 0.000753 0.000045 -0.000000 0.000000
3196 1C 2dyz 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
3197 1C 2dx2y2 0.001215 -0.001871 -0.000000 0.000000 -0.004636 -0.014456
3198 1C 2dxy 0.000000 -0.000000 -0.000045 0.000753 -0.000000 -0.000000
3199 2O 1s 0.000003 -0.000006 -0.000000 0.000000 -0.000040 0.989959
3200 2O 2s 0.000068 -0.000121 -0.000000 0.000000 -0.000663 -0.039160
3201 2O 3s -0.000728 0.001237 0.000000 -0.000000 0.005213 0.047246
3202 2O 1pz 0.000000 0.000000 0.000061 0.000004 -0.000000 -0.000000
3203 2O 1px 0.000028 -0.000036 -0.000000 0.000000 -0.000060 0.002434
3204 2O 1py -0.000000 0.000000 -0.000004 0.000061 0.000000 0.000000
3205 2O 2pz 0.000000 -0.000000 -0.000366 -0.000022 0.000000 -0.000000
3206 2O 2px -0.000018 -0.000073 -0.000000 0.000000 -0.000971 -0.007390
3207 2O 2py 0.000000 -0.000000 0.000022 -0.000366 -0.000000 -0.000000
3208 2O 1dz2 0.000001 -0.000006 -0.000000 0.000000 -0.000062 0.000177
3209 2O 1dxz -0.000000 0.000000 0.000037 0.000002 -0.000000 0.000000
3210 2O 1dyz -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
3211 2O 1dx2y2 -0.000001 0.000010 0.000000 -0.000000 0.000108 -0.000307
3212 2O 1dxy -0.000000 0.000000 -0.000002 0.000037 0.000000 -0.000000
3213 2O 4s -0.002814 0.004746 0.000000 -0.000000 0.015132 0.026518
3214 2O 3pz 0.000000 -0.000000 -0.000037 -0.000002 0.000000 -0.000000
3215 2O 3px 0.000593 -0.001073 0.000000 -0.000000 -0.003341 -0.004162
3216 2O 3py 0.000000 -0.000000 0.000002 -0.000037 -0.000000 -0.000000
3217 2O 2dz2 0.000030 -0.000057 0.000000 -0.000000 0.000015 0.000355
3218 2O 2dxz -0.000000 0.000000 -0.000106 -0.000006 0.000000 0.000000
3219 2O 2dyz -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
3220 2O 2dx2y2 -0.000052 0.000099 -0.000000 0.000000 -0.000026 -0.000615
3221 2O 2dxy 0.000000 -0.000000 0.000006 -0.000106 0.000000 0.000000
3222 6 7 8 9 10 11
3223 -11.39604 -5.71147 -3.91961 -3.91961 -3.91997 -1.45578
3224 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
3225 -------- -------- -------- -------- -------- --------
3226 0Zn 1s 0.000013 -0.128691 0.000490 -0.000000 0.000000 -0.000202
3227 0Zn 2s -0.000022 0.476096 -0.001761 0.000000 -0.000000 0.000622
3228 0Zn 3s 0.000239 -1.089067 0.004508 -0.000000 0.000000 -0.002423
3229 0Zn 4s -0.007168 -0.012611 -0.008289 0.000000 -0.000000 0.012951
3230 0Zn 5s 0.004875 0.003142 -0.002117 0.000000 -0.000000 0.003190
3231 0Zn 1pz 0.000000 0.000000 0.000000 0.409067 0.023731 0.000000
3232 0Zn 1px 0.000021 -0.001448 -0.409840 0.000001 -0.000015 0.000754
3233 0Zn 1py 0.000000 0.000000 0.000015 0.023731 -0.409067 0.000000
3234 0Zn 2pz -0.000000 -0.000000 -0.000000 -1.072038 -0.062192 -0.000000
3235 0Zn 2px -0.000062 0.003827 1.074103 -0.000002 0.000040 -0.002226
3236 0Zn 2py -0.000000 -0.000000 -0.000040 -0.062192 1.072038 -0.000000
3237 0Zn 1dz2 -0.000004 0.000271 0.000368 -0.000000 0.000000 -0.000873
3238 0Zn 1dxz -0.000000 0.000000 0.000000 0.001323 0.000077 -0.000000
3239 0Zn 1dyz -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
3240 0Zn 1dx2y2 0.000006 -0.000470 -0.000637 0.000000 -0.000000 0.001512
3241 0Zn 1dxy -0.000000 0.000000 0.000000 0.000077 -0.001323 0.000000
3242 0Zn 2dz2 0.000216 0.000037 0.000546 -0.000000 0.000000 -0.000367
3243 0Zn 2dxz 0.000000 0.000000 0.000000 0.000421 0.000024 0.000000
3244 0Zn 2dyz -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
3245 0Zn 2dx2y2 -0.000373 -0.000063 -0.000946 0.000000 -0.000000 0.000636
3246 0Zn 2dxy 0.000000 0.000000 0.000000 0.000024 -0.000421 0.000000
3247 0Zn 3pz 0.000000 0.000000 -0.000000 -0.002641 -0.000153 0.000000
3248 0Zn 3px -0.004222 -0.001089 -0.001746 0.000000 -0.000000 0.005211
3249 0Zn 3py 0.000000 0.000000 -0.000000 -0.000153 0.002641 -0.000000
3250 0Zn 1f0 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
3251 0Zn 1f+1 0.000001 0.000000 -0.000022 -0.000000 0.000000 -0.000007
3252 0Zn 1f-1 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
3253 0Zn 1f+2 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
3254 0Zn 1f-2 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
3255 0Zn 1f+3 0.000002 0.000000 -0.000028 0.000000 -0.000000 -0.000009
3256 0Zn 1f-3 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
3257 0Zn 4pz -0.000000 -0.000000 0.000000 -0.000111 -0.000006 0.000000
3258 0Zn 4px 0.002634 -0.000200 -0.000952 0.000000 -0.000000 0.001940
3259 0Zn 4py -0.000000 0.000000 0.000000 -0.000006 0.000111 -0.000000
3260 1C 1s -0.991084 0.000067 -0.000564 0.000000 -0.000000 -0.138828
3261 1C 2s -0.040209 0.000137 0.000478 -0.000000 0.000000 0.281240
3262 1C 3s 0.019706 0.003290 0.003104 -0.000000 0.000000 -0.003586
3263 1C 1pz -0.000000 -0.000000 -0.000000 -0.000089 -0.000005 -0.000000
3264 1C 1px -0.003443 0.000150 -0.000804 0.000000 -0.000000 0.205401
3265 1C 1py -0.000000 -0.000000 -0.000000 -0.000005 0.000089 0.000005
3266 1C 2pz -0.000000 0.000000 -0.000000 -0.000118 -0.000007 -0.000000
3267 1C 2px -0.005003 0.001400 0.001129 0.000000 0.000000 -0.025429
3268 1C 2py -0.000000 0.000000 0.000000 -0.000007 0.000118 -0.000001
3269 1C 1dz2 0.000876 0.000027 -0.000562 0.000000 -0.000000 -0.017711
3270 1C 1dxz -0.000000 0.000000 0.000000 0.000207 0.000012 0.000000
3271 1C 1dyz 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3272 1C 1dx2y2 -0.001518 -0.000046 0.000974 -0.000000 0.000000 0.030676
3273 1C 1dxy -0.000000 0.000000 0.000000 0.000012 -0.000207 0.000001
3274 1C 4s -0.020376 0.007613 0.021006 -0.000000 0.000001 -0.031057
3275 1C 2dz2 -0.002596 -0.000589 -0.002942 0.000000 -0.000000 0.009175
3276 1C 2dxz 0.000000 0.000000 0.000000 0.000783 0.000045 -0.000000
3277 1C 2dyz -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
3278 1C 2dx2y2 0.004497 0.001020 0.005096 -0.000000 0.000000 -0.015892
3279 1C 2dxy 0.000000 0.000000 0.000000 0.000045 -0.000783 -0.000001
3280 2O 1s -0.000461 0.000020 -0.000004 0.000000 -0.000000 0.264986
3281 2O 2s 0.000261 0.000273 0.000393 -0.000000 0.000000 0.524212
3282 2O 3s 0.001169 -0.001679 -0.004790 0.000000 -0.000000 0.315009
3283 2O 1pz -0.000000 -0.000000 0.000000 0.000046 0.000003 0.000000
3284 2O 1px 0.000420 -0.000133 0.000263 -0.000000 0.000000 -0.152031
3285 2O 1py -0.000000 -0.000000 0.000000 0.000003 -0.000046 -0.000003
3286 2O 2pz -0.000000 -0.000000 -0.000000 -0.000341 -0.000020 0.000000
3287 2O 2px -0.007948 0.001074 0.000774 -0.000000 0.000000 -0.032614
3288 2O 2py -0.000000 0.000000 0.000000 -0.000020 0.000341 -0.000001
3289 2O 1dz2 0.000014 0.000012 0.000114 -0.000000 0.000000 -0.008736
3290 2O 1dxz 0.000000 -0.000000 0.000000 0.000050 0.000003 -0.000000
3291 2O 1dyz -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
3292 2O 1dx2y2 -0.000025 -0.000021 -0.000197 0.000000 -0.000000 0.015131
3293 2O 1dxy -0.000000 0.000000 -0.000000 0.000003 -0.000050 0.000001
3294 2O 4s 0.013149 -0.007952 -0.014267 0.000000 -0.000001 0.026924
3295 2O 3pz 0.000000 0.000000 -0.000000 -0.000162 -0.000009 0.000000
3296 2O 3px -0.005782 0.002679 0.003002 -0.000000 0.000000 0.002070
3297 2O 3py -0.000000 0.000000 0.000000 -0.000009 0.000162 -0.000000
3298 2O 2dz2 -0.002046 0.000158 0.000058 -0.000000 0.000000 0.006398
3299 2O 2dxz 0.000000 0.000000 -0.000000 -0.000086 -0.000005 -0.000000
3300 2O 2dyz 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
3301 2O 2dx2y2 0.003544 -0.000274 -0.000100 0.000000 -0.000000 -0.011082
3302 2O 2dxy 0.000000 -0.000000 -0.000000 -0.000005 0.000086 -0.000000
3303 12 13 14 15 16 17
3304 -0.86948 -0.86156 -0.86156 -0.86010 -0.86010 -0.78128
3305 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
3306 -------- -------- -------- -------- -------- --------
3307 0Zn 1s -0.000774 -0.000000 0.000000 0.000000 -0.000000 -0.002899
3308 0Zn 2s 0.002525 0.000000 -0.000000 -0.000000 0.000000 0.008487
3309 0Zn 3s -0.008572 -0.000000 0.000000 0.000000 -0.000000 -0.036811
3310 0Zn 4s -0.014178 0.000000 -0.000000 -0.000001 0.000001 0.057789
3311 0Zn 5s -0.022112 0.000000 0.000000 -0.000001 0.000000 0.018356
3312 0Zn 1pz 0.000000 0.000000 0.000000 -0.000457 -0.001044 0.000000
3313 0Zn 1px 0.001896 0.000000 0.000000 -0.000000 0.000000 0.007371
3314 0Zn 1py 0.000000 -0.000000 0.000000 0.001044 -0.000457 0.000000
3315 0Zn 2pz -0.000000 -0.000000 -0.000000 0.001409 0.003220 -0.000000
3316 0Zn 2px -0.005324 -0.000000 -0.000000 0.000000 -0.000000 -0.022198
3317 0Zn 2py -0.000000 0.000000 -0.000000 -0.003220 0.001409 -0.000000
3318 0Zn 1dz2 -0.408072 0.734016 -0.000490 0.000010 -0.000004 0.081163
3319 0Zn 1dxz 0.000000 -0.000000 -0.000011 0.338854 0.774138 -0.000000
3320 0Zn 1dyz -0.000000 0.000566 0.847569 0.000004 0.000010 0.000000
3321 0Zn 1dx2y2 0.706801 0.423785 -0.000283 0.000003 -0.000001 -0.140578
3322 0Zn 1dxy -0.000003 0.000011 -0.000000 -0.774138 0.338854 -0.000000
3323 0Zn 2dz2 -0.146172 0.263021 -0.000175 0.000003 -0.000002 0.026138
3324 0Zn 2dxz 0.000000 -0.000000 -0.000004 0.120738 0.275835 -0.000000
3325 0Zn 2dyz -0.000000 0.000203 0.303711 0.000001 0.000003 0.000000
3326 0Zn 2dx2y2 0.253177 0.151855 -0.000101 0.000001 -0.000000 -0.045272
3327 0Zn 2dxy -0.000001 0.000004 -0.000000 -0.275835 0.120738 -0.000000
3328 0Zn 3pz 0.000000 0.000000 0.000000 -0.007241 -0.016543 0.000000
3329 0Zn 3px -0.023563 0.000000 0.000000 -0.000001 0.000000 0.034400
3330 0Zn 3py -0.000000 -0.000000 0.000000 0.016543 -0.007241 0.000000
3331 0Zn 1f0 -0.000000 0.000000 -0.000000 0.000177 0.000405 -0.000000
3332 0Zn 1f+1 0.000348 -0.000459 0.000000 -0.000000 0.000000 -0.000301
3333 0Zn 1f-1 -0.000000 0.000000 0.000000 -0.000165 0.000072 -0.000000
3334 0Zn 1f+2 0.000000 0.000000 0.000000 -0.000229 -0.000523 0.000000
3335 0Zn 1f-2 0.000000 -0.000000 -0.000580 -0.000000 -0.000000 0.000000
3336 0Zn 1f+3 0.000450 0.000355 -0.000000 0.000000 -0.000000 -0.000388
3337 0Zn 1f-3 -0.000000 0.000000 -0.000000 -0.000641 0.000280 -0.000000
3338 0Zn 4pz 0.000000 0.000000 0.000000 -0.004617 -0.010547 -0.000000
3339 0Zn 4px -0.019596 0.000000 0.000000 -0.000001 0.000000 0.009929
3340 0Zn 4py -0.000000 -0.000000 0.000000 0.010547 -0.004617 -0.000000
3341 1C 1s -0.054582 -0.000000 -0.000000 0.000000 -0.000000 -0.183893
3342 1C 2s 0.117907 0.000000 0.000000 -0.000001 0.000000 0.413455
3343 1C 3s 0.050827 -0.000000 0.000000 0.000000 -0.000000 0.133748
3344 1C 1pz -0.000000 -0.000000 -0.000000 0.005432 0.012410 -0.000000
3345 1C 1px -0.058599 -0.000000 -0.000000 0.000000 -0.000000 0.088356
3346 1C 1py -0.000000 0.000000 -0.000000 -0.012410 0.005432 0.000002
3347 1C 2pz -0.000000 -0.000000 0.000000 0.004828 0.011029 -0.000000
3348 1C 2px -0.092217 -0.000000 -0.000000 0.000002 -0.000001 -0.052005
3349 1C 2py -0.000001 -0.000000 -0.000000 -0.011029 0.004828 -0.000001
3350 1C 1dz2 -0.002217 0.000241 -0.000000 -0.000000 0.000000 -0.010099
3351 1C 1dxz -0.000000 0.000000 0.000000 -0.001265 -0.002889 0.000000
3352 1C 1dyz -0.000000 0.000000 0.000279 0.000000 0.000000 -0.000000
3353 1C 1dx2y2 0.003839 0.000139 -0.000000 0.000000 -0.000000 0.017492
3354 1C 1dxy -0.000000 -0.000000 0.000000 0.002889 -0.001265 0.000001
3355 1C 4s -0.018656 -0.000000 -0.000000 0.000007 -0.000003 -0.098576
3356 1C 2dz2 -0.001278 0.011777 -0.000008 -0.000001 0.000000 0.005052
3357 1C 2dxz 0.000000 0.000000 0.000001 -0.015131 -0.034569 -0.000000
3358 1C 2dyz -0.000000 0.000009 0.013598 0.000000 0.000000 -0.000000
3359 1C 2dx2y2 0.002213 0.006799 -0.000005 0.000002 -0.000001 -0.008750
3360 1C 2dxy -0.000000 -0.000001 0.000000 0.034569 -0.015131 -0.000000
3361 2O 1s -0.024780 -0.000000 -0.000000 0.000000 -0.000000 -0.142966
3362 2O 2s -0.056479 -0.000000 -0.000000 0.000001 -0.000000 -0.310016
3363 2O 3s -0.012098 0.000000 0.000000 -0.000003 0.000001 -0.306956
3364 2O 1pz 0.000000 -0.000000 -0.000000 0.002644 0.006040 0.000000
3365 2O 1px -0.037639 -0.000000 -0.000000 0.000001 -0.000000 -0.446002
3366 2O 1py -0.000000 0.000000 -0.000000 -0.006040 0.002644 -0.000009
3367 2O 2pz -0.000000 -0.000000 -0.000000 0.006234 0.014243 0.000000
3368 2O 2px -0.031438 -0.000000 -0.000000 0.000001 -0.000000 -0.221409
3369 2O 2py -0.000001 0.000000 -0.000000 -0.014243 0.006234 -0.000005
3370 2O 1dz2 -0.000906 0.000280 -0.000000 0.000000 -0.000000 -0.010085
3371 2O 1dxz 0.000000 0.000000 0.000000 -0.000461 -0.001053 -0.000000
3372 2O 1dyz -0.000000 0.000000 0.000324 -0.000000 -0.000000 -0.000000
3373 2O 1dx2y2 0.001569 0.000162 -0.000000 -0.000000 0.000000 0.017468
3374 2O 1dxy 0.000000 -0.000000 0.000000 0.001053 -0.000461 0.000001
3375 2O 4s 0.052854 0.000000 0.000000 -0.000005 0.000002 0.045135
3376 2O 3pz -0.000000 -0.000000 -0.000000 0.007156 0.016348 0.000000
3377 2O 3px -0.022984 -0.000000 -0.000000 0.000001 -0.000000 -0.037922
3378 2O 3py -0.000000 0.000000 -0.000000 -0.016348 0.007156 -0.000001
3379 2O 2dz2 0.000204 -0.005854 0.000004 -0.000000 0.000000 -0.001105
3380 2O 2dxz 0.000000 0.000000 0.000000 -0.000203 -0.000464 -0.000000
3381 2O 2dyz 0.000000 -0.000005 -0.006760 -0.000000 -0.000000 0.000000
3382 2O 2dx2y2 -0.000354 -0.003380 0.000002 -0.000000 0.000000 0.001914
3383 2O 2dxy 0.000000 -0.000000 0.000000 0.000464 -0.000203 0.000000
3384 18 19 20 21 22 23
3385 -0.61252 -0.61173 -0.61173 -0.33085 -0.20610 -0.20610
3386 2.00000 2.00000 2.00000 0.66667 0.66667 0.66667
3387 -------- -------- -------- -------- -------- --------
3388 0Zn 1s -0.009962 0.000000 0.000005 -0.027666 0.000000 -0.000000
3389 0Zn 2s 0.028918 -0.000000 -0.000015 0.077527 -0.000000 0.000000
3390 0Zn 3s -0.127609 0.000000 0.000065 -0.366883 0.000000 -0.000000
3391 0Zn 4s 0.220143 -0.000000 -0.000114 0.728220 -0.000000 -0.000002
3392 0Zn 5s 0.072671 -0.000000 -0.000039 0.390500 0.000000 0.000001
3393 0Zn 1pz -0.000000 0.001870 -0.000001 -0.000000 0.048086 0.000004
3394 0Zn 1px 0.021924 -0.000000 -0.000011 -0.025981 0.000000 -0.000001
3395 0Zn 1py 0.000001 0.000001 0.001870 0.000000 0.000004 -0.048086
3396 0Zn 2pz 0.000000 -0.005630 0.000004 0.000000 -0.149041 -0.000013
3397 0Zn 2px -0.066370 0.000000 0.000034 0.080133 -0.000000 0.000003
3398 0Zn 2py -0.000003 -0.000004 -0.005630 -0.000001 -0.000013 0.149041
3399 0Zn 1dz2 0.078795 -0.000000 -0.000040 -0.021282 -0.000000 -0.000000
3400 0Zn 1dxz 0.000000 -0.028686 0.000019 -0.000000 -0.032880 -0.000003
3401 0Zn 1dyz 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
3402 0Zn 1dx2y2 -0.136476 0.000000 0.000069 0.036861 0.000000 0.000000
3403 0Zn 1dxy -0.000014 -0.000019 -0.028686 -0.000001 -0.000003 0.032880
3404 0Zn 2dz2 0.019224 -0.000000 -0.000010 -0.002904 -0.000000 0.000000
3405 0Zn 2dxz 0.000000 -0.008673 0.000006 -0.000000 -0.005922 -0.000001
3406 0Zn 2dyz 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
3407 0Zn 2dx2y2 -0.033298 0.000000 0.000017 0.005029 0.000000 0.000000
3408 0Zn 2dxy -0.000004 -0.000006 -0.008673 0.000000 -0.000001 0.005922
3409 0Zn 3pz -0.000000 0.005706 -0.000004 -0.000000 0.385111 0.000034
3410 0Zn 3px 0.111438 -0.000000 -0.000058 -0.208660 0.000000 -0.000008
3411 0Zn 3py 0.000003 0.000004 0.005706 0.000001 0.000034 -0.385111
3412 0Zn 1f0 0.000000 -0.000133 0.000000 -0.000000 -0.000342 -0.000000
3413 0Zn 1f+1 -0.000751 0.000000 0.000000 0.000353 0.000000 0.000000
3414 0Zn 1f-1 -0.000000 -0.000000 -0.000054 -0.000000 -0.000000 0.000139
3415 0Zn 1f+2 -0.000000 0.000172 -0.000000 0.000000 0.000441 0.000000
3416 0Zn 1f-2 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
3417 0Zn 1f+3 -0.000970 0.000000 0.000000 0.000455 0.000000 0.000000
3418 0Zn 1f-3 -0.000000 -0.000000 -0.000210 -0.000000 -0.000000 0.000540
3419 0Zn 4pz 0.000000 -0.007014 0.000005 0.000000 0.436597 0.000039
3420 0Zn 4px 0.038313 0.000000 -0.000021 -0.063192 0.000000 -0.000007
3421 0Zn 4py -0.000004 -0.000005 -0.007014 0.000001 0.000039 -0.436597
3422 1C 1s -0.134305 0.000000 0.000069 0.063689 0.000000 -0.000000
3423 1C 2s 0.281287 -0.000000 -0.000145 -0.151450 -0.000000 0.000001
3424 1C 3s 0.309466 -0.000000 -0.000160 -0.179271 0.000000 -0.000003
3425 1C 1pz -0.000000 0.294618 -0.000198 0.000000 0.237948 0.000021
3426 1C 1px -0.440484 0.000000 0.000220 0.121431 0.000000 0.000005
3427 1C 1py 0.000142 0.000198 0.294618 0.000005 0.000021 -0.237948
3428 1C 2pz -0.000000 0.072791 -0.000049 0.000000 0.266272 0.000024
3429 1C 2px -0.251349 0.000000 0.000129 0.081580 0.000000 0.000006
3430 1C 2py 0.000033 0.000049 0.072791 0.000004 0.000024 -0.266272
3431 1C 1dz2 0.009976 -0.000000 -0.000005 -0.005318 -0.000000 0.000000
3432 1C 1dxz -0.000000 0.043105 -0.000029 -0.000000 -0.025563 -0.000002
3433 1C 1dyz -0.000000 0.000001 -0.000000 0.000000 -0.000000 -0.000000
3434 1C 1dx2y2 -0.017279 0.000000 0.000007 0.009211 0.000000 -0.000001
3435 1C 1dxy 0.000021 0.000029 0.043105 0.000000 -0.000002 0.025563
3436 1C 4s -0.387967 0.000000 0.000209 -0.045396 -0.000000 0.000017
3437 1C 2dz2 0.021415 -0.000000 -0.000012 -0.010308 -0.000000 -0.000001
3438 1C 2dxz 0.000000 -0.018080 0.000012 -0.000000 -0.119915 -0.000011
3439 1C 2dyz -0.000000 -0.000000 0.000000 0.000000 -0.000001 0.000000
3440 1C 2dx2y2 -0.037093 0.000000 0.000021 0.017853 0.000000 -0.000000
3441 1C 2dxy -0.000010 -0.000012 -0.018080 -0.000001 -0.000011 0.119915
3442 2O 1s 0.008627 -0.000000 -0.000004 0.012131 -0.000000 0.000000
3443 2O 2s 0.009116 -0.000000 -0.000004 0.030475 -0.000000 0.000001
3444 2O 3s 0.145165 -0.000000 -0.000075 0.005421 -0.000000 -0.000002
3445 2O 1pz -0.000000 0.544073 -0.000365 -0.000000 -0.206948 -0.000018
3446 2O 1px 0.299609 -0.000000 -0.000165 -0.051997 0.000000 -0.000005
3447 2O 1py 0.000285 0.000365 0.544073 -0.000004 -0.000018 0.206948
3448 2O 2pz -0.000000 0.389448 -0.000261 -0.000000 -0.180388 -0.000016
3449 2O 2px 0.125451 -0.000000 -0.000073 -0.028774 0.000000 -0.000005
3450 2O 2py 0.000202 0.000261 0.389448 -0.000003 -0.000016 0.180388
3451 2O 1dz2 0.005562 -0.000000 -0.000003 -0.000388 -0.000000 0.000000
3452 2O 1dxz 0.000000 -0.029844 0.000020 0.000000 -0.002277 -0.000000
3453 2O 1dyz 0.000000 -0.000001 0.000000 0.000000 -0.000000 0.000000
3454 2O 1dx2y2 -0.009633 0.000000 0.000006 0.000671 0.000000 -0.000000
3455 2O 1dxy -0.000016 -0.000020 -0.029844 0.000000 -0.000000 0.002277
3456 2O 4s 0.309183 -0.000000 -0.000164 -0.019523 0.000000 -0.000007
3457 2O 3pz -0.000000 0.059763 -0.000040 -0.000000 -0.005119 -0.000000
3458 2O 3px -0.068914 0.000000 0.000035 0.001181 -0.000000 0.000000
3459 2O 3py 0.000028 0.000040 0.059763 0.000000 -0.000000 0.005119
3460 2O 2dz2 -0.000923 -0.000000 0.000001 0.002199 0.000000 -0.000000
3461 2O 2dxz 0.000000 -0.045975 0.000031 -0.000000 0.003768 0.000000
3462 2O 2dyz 0.000000 -0.000001 0.000000 -0.000000 -0.000000 -0.000000
3463 2O 2dx2y2 0.001598 0.000000 0.000001 -0.003808 -0.000000 0.000000
3464 2O 2dxy -0.000023 -0.000031 -0.045975 -0.000000 0.000000 -0.003768
3465 24 25 26 27 28 29
3466 -0.00541 -0.00631 -0.00631 0.04425 0.09803 0.11158
3467 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
3468 -------- -------- -------- -------- -------- --------
3469 0Zn 1s 0.004079 0.000001 -0.000000 -0.019244 0.014540 -0.000000
3470 0Zn 2s -0.011134 -0.000002 0.000000 0.051646 -0.038660 0.000000
3471 0Zn 3s 0.055369 0.000008 -0.000000 -0.265105 0.201798 -0.000000
3472 0Zn 4s -0.396077 -0.000033 0.000000 0.984850 -1.008263 -0.000037
3473 0Zn 5s -1.997718 0.000069 -0.000000 -0.855341 1.944811 -0.000026
3474 0Zn 1pz 0.000000 -0.000007 -0.008109 0.000000 0.000000 -0.000011
3475 0Zn 1px -0.011231 -0.000001 0.000000 0.002500 0.009680 0.000000
3476 0Zn 1py 0.000000 0.008109 -0.000007 -0.000000 0.000000 -0.012389
3477 0Zn 2pz -0.000000 0.000022 0.024847 -0.000000 -0.000000 0.000035
3478 0Zn 2px 0.034781 0.000002 -0.000000 -0.007230 -0.030866 -0.000000
3479 0Zn 2py -0.000001 -0.024847 0.000022 0.000000 -0.000001 0.039313
3480 0Zn 1dz2 0.033513 -0.000001 0.000000 0.003047 0.000066 -0.000000
3481 0Zn 1dxz 0.000000 -0.000059 -0.067882 -0.000000 0.000000 -0.000013
3482 0Zn 1dyz 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
3483 0Zn 1dx2y2 -0.058046 0.000003 -0.000000 -0.005278 -0.000114 0.000000
3484 0Zn 1dxy 0.000002 0.067882 -0.000059 0.000003 -0.000000 -0.014787
3485 0Zn 2dz2 0.006196 -0.000000 0.000000 0.004035 0.004833 0.000000
3486 0Zn 2dxz 0.000000 -0.000013 -0.014822 -0.000000 0.000000 -0.000012
3487 0Zn 2dyz -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
3488 0Zn 2dx2y2 -0.010732 0.000001 -0.000000 -0.006989 -0.008370 -0.000000
3489 0Zn 2dxy 0.000001 0.014822 -0.000013 0.000001 0.000000 -0.013874
3490 0Zn 3pz 0.000000 -0.000039 -0.044891 -0.000000 0.000000 -0.000214
3491 0Zn 3px -0.223428 -0.000003 0.000000 -0.132844 0.140706 -0.000017
3492 0Zn 3py 0.000003 0.044891 -0.000039 0.000001 0.000005 -0.238086
3493 0Zn 1f0 0.000000 -0.000001 -0.000725 0.000000 -0.000000 0.000000
3494 0Zn 1f+1 -0.000280 0.000000 -0.000000 -0.000163 -0.000197 0.000000
3495 0Zn 1f-1 0.000000 0.000296 -0.000000 0.000000 0.000000 0.000045
3496 0Zn 1f+2 -0.000000 0.000001 0.000936 -0.000000 0.000000 -0.000000
3497 0Zn 1f-2 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
3498 0Zn 1f+3 -0.000361 0.000000 -0.000000 -0.000210 -0.000255 0.000000
3499 0Zn 1f-3 0.000000 0.001146 -0.000001 0.000000 0.000000 0.000173
3500 0Zn 4pz 0.000000 -0.000774 -0.885172 0.000000 -0.000000 -0.000136
3501 0Zn 4px -2.200137 0.000039 -0.000000 0.380416 0.437035 -0.000011
3502 0Zn 4py 0.000028 0.885172 -0.000774 0.000034 -0.000012 -0.151751
3503 1C 1s -0.055727 0.000001 -0.000000 0.010806 0.001569 -0.000000
3504 1C 2s 0.142781 0.000000 0.000000 -0.132035 -0.142767 -0.000001
3505 1C 3s -0.272458 -0.000016 0.000000 0.542697 -0.590403 0.000024
3506 1C 1pz -0.000000 0.000321 0.366990 -0.000000 0.000000 -0.000114
3507 1C 1px -0.092357 0.000010 -0.000000 -0.016205 -0.065866 0.000003
3508 1C 1py -0.000010 -0.366990 0.000321 -0.000013 -0.000001 -0.126608
3509 1C 2pz -0.000000 0.000327 0.373983 -0.000000 0.000000 -0.000816
3510 1C 2px 0.293808 0.000015 -0.000000 0.073582 -0.384903 0.000037
3511 1C 2py -0.000001 -0.373983 0.000327 -0.000010 -0.000015 -0.907044
3512 1C 1dz2 -0.001569 0.000000 -0.000000 -0.015164 0.006480 -0.000000
3513 1C 1dxz 0.000000 -0.000015 -0.016786 0.000000 -0.000000 -0.000016
3514 1C 1dyz -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
3515 1C 1dx2y2 0.002717 -0.000002 0.000000 0.026264 -0.011224 0.000001
3516 1C 1dxy 0.000000 0.016786 -0.000015 0.000002 -0.000001 -0.018210
3517 1C 4s 5.589096 -0.000004 0.000000 -1.520691 -5.177225 0.000171
3518 1C 2dz2 -0.236482 0.000002 -0.000000 -0.188921 -0.101214 -0.000014
3519 1C 2dxz 0.000000 -0.000317 -0.362728 0.000000 -0.000000 -0.000471
3520 1C 2dyz -0.000000 -0.000000 -0.000006 0.000000 -0.000000 -0.000000
3521 1C 2dx2y2 0.409599 -0.000016 0.000000 0.327221 0.175308 0.000047
3522 1C 2dxy 0.000013 0.362728 -0.000317 0.000029 0.000004 -0.524185
3523 2O 1s 0.001509 -0.000002 0.000000 0.053033 0.027008 -0.000000
3524 2O 2s 0.024759 -0.000003 0.000000 0.135108 0.058923 0.000002
3525 2O 3s -0.314578 -0.000010 0.000000 -0.051379 0.030882 -0.000021
3526 2O 1pz 0.000000 -0.000221 -0.253177 0.000000 -0.000000 -0.000084
3527 2O 1px 0.033677 -0.000005 0.000000 0.001584 0.081598 0.000001
3528 2O 1py 0.000006 0.253177 -0.000221 0.000009 -0.000000 -0.093660
3529 2O 2pz 0.000000 -0.000158 -0.181243 0.000000 0.000000 0.000065
3530 2O 2px 0.088913 -0.000006 0.000000 0.089854 -0.080148 0.000002
3531 2O 2py 0.000009 0.181243 -0.000158 0.000007 -0.000002 0.072081
3532 2O 1dz2 0.000862 0.000000 -0.000000 0.001979 0.002788 -0.000000
3533 2O 1dxz -0.000000 -0.000007 -0.007753 0.000000 -0.000000 0.000014
3534 2O 1dyz -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
3535 2O 1dx2y2 -0.001493 -0.000000 0.000000 -0.003428 -0.004828 -0.000001
3536 2O 1dxy 0.000000 0.007753 -0.000007 0.000000 -0.000000 0.016114
3537 2O 4s -2.725220 0.000001 -0.000000 0.288227 3.922258 -0.000133
3538 2O 3pz -0.000000 0.000269 0.308061 -0.000000 0.000000 0.001527
3539 2O 3px 0.626179 0.000020 -0.000000 -0.837405 -2.699210 0.000018
3540 2O 3py 0.000027 -0.308061 0.000269 -0.000032 -0.000050 1.697470
3541 2O 2dz2 -0.024498 0.000000 -0.000000 -0.047256 -0.136120 0.000002
3542 2O 2dxz 0.000000 -0.000088 -0.100646 0.000000 -0.000000 -0.000268
3543 2O 2dyz 0.000000 -0.000000 -0.000003 -0.000000 0.000000 -0.000000
3544 2O 2dx2y2 0.042432 -0.000006 0.000000 0.081849 0.235767 0.000011
3545 2O 2dxy 0.000001 0.100646 -0.000088 0.000008 0.000008 -0.297846
3546 30 31 32 33 34 35
3547 0.11158 0.15244 0.14756 0.14756 0.16819 0.23131
3548 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
3549 -------- -------- -------- -------- -------- --------
3550 0Zn 1s 0.000000 -0.007447 0.000000 -0.000000 -0.002334 -0.000000
3551 0Zn 2s -0.000000 0.019904 -0.000000 0.000000 0.007025 0.000000
3552 0Zn 3s -0.000000 -0.103031 0.000002 -0.000000 -0.029036 -0.000000
3553 0Zn 4s 0.000000 0.107657 0.000072 -0.000000 -1.408126 -0.000000
3554 0Zn 5s 0.000000 -2.808713 0.000178 -0.000000 -2.987167 -0.000000
3555 0Zn 1pz -0.012389 -0.000000 0.000116 0.079593 0.000000 0.000000
3556 0Zn 1px -0.000000 -0.025744 -0.000003 0.000000 0.058232 0.000000
3557 0Zn 1py 0.000011 0.000001 0.079593 -0.000116 0.000004 0.000001
3558 0Zn 2pz 0.039313 0.000000 -0.000368 -0.251708 -0.000000 -0.000000
3559 0Zn 2px 0.000000 0.082005 0.000008 -0.000000 -0.183115 -0.000000
3560 0Zn 2py -0.000035 -0.000004 -0.251708 0.000368 -0.000013 -0.000005
3561 0Zn 1dz2 0.000000 0.004642 0.000001 -0.000000 -0.027192 -0.041254
3562 0Zn 1dxz -0.014787 -0.000000 0.000013 0.008978 -0.000000 0.000000
3563 0Zn 1dyz 0.000000 0.000000 -0.000000 -0.000001 0.000000 0.000243
3564 0Zn 1dx2y2 -0.000000 -0.008040 -0.000001 0.000000 0.047097 -0.023818
3565 0Zn 1dxy 0.000013 -0.000001 0.008978 -0.000013 0.000003 0.000002
3566 0Zn 2dz2 -0.000000 0.010091 -0.000000 0.000000 0.000316 0.004752
3567 0Zn 2dxz -0.013874 -0.000000 -0.000018 -0.012353 -0.000000 0.000000
3568 0Zn 2dyz 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000028
3569 0Zn 2dx2y2 0.000000 -0.017479 0.000000 -0.000000 -0.000547 0.002744
3570 0Zn 2dxy 0.000012 -0.000000 -0.012353 0.000018 0.000000 0.000000
3571 0Zn 3pz -0.238086 -0.000000 0.001619 1.108444 0.000000 0.000000
3572 0Zn 3px 0.000000 -0.696988 0.000002 -0.000000 0.193015 0.000000
3573 0Zn 3py 0.000214 0.000019 1.108444 -0.001619 0.000063 0.000024
3574 0Zn 1f0 0.000110 0.000000 0.000000 0.000202 -0.000000 0.000000
3575 0Zn 1f+1 -0.000000 0.000627 -0.000000 0.000000 0.001526 0.001053
3576 0Zn 1f-1 -0.000000 -0.000000 0.000083 -0.000000 0.000000 0.000000
3577 0Zn 1f+2 -0.000141 -0.000000 -0.000000 -0.000261 0.000000 -0.000000
3578 0Zn 1f-2 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000007
3579 0Zn 1f+3 -0.000000 0.000809 -0.000000 0.000000 0.001970 -0.000815
3580 0Zn 1f-3 -0.000000 -0.000000 0.000320 -0.000000 0.000000 0.000000
3581 0Zn 4pz -0.151751 0.000000 -0.001380 -0.945230 0.000000 -0.000000
3582 0Zn 4px 0.000000 -1.287922 0.000125 -0.000000 -2.205157 -0.000000
3583 0Zn 4py 0.000136 -0.000028 -0.945230 0.001380 -0.000030 -0.000012
3584 1C 1s 0.000000 0.044326 -0.000006 0.000000 0.094532 0.000000
3585 1C 2s 0.000000 -0.114070 0.000011 -0.000000 -0.165322 -0.000000
3586 1C 3s -0.000000 -3.452360 0.000171 -0.000000 -1.784798 -0.000000
3587 1C 1pz -0.126608 0.000000 -0.000335 -0.229709 0.000000 -0.000000
3588 1C 1px -0.000000 0.015567 -0.000001 0.000000 0.126013 0.000000
3589 1C 1py 0.000114 -0.000004 -0.229709 0.000335 -0.000006 -0.000005
3590 1C 2pz -0.907044 0.000000 -0.000515 -0.352729 -0.000000 -0.000000
3591 1C 2px -0.000000 -0.188866 -0.000067 0.000000 1.861281 0.000000
3592 1C 2py 0.000816 -0.000016 -0.352729 0.000515 0.000022 -0.000010
3593 1C 1dz2 0.000000 0.018171 0.000000 -0.000000 -0.022714 0.019978
3594 1C 1dxz -0.018210 0.000000 -0.000008 -0.005275 0.000000 0.000000
3595 1C 1dyz -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000118
3596 1C 1dx2y2 -0.000000 -0.031473 -0.000001 0.000000 0.039342 0.011534
3597 1C 1dxy 0.000016 -0.000002 -0.005275 0.000008 0.000002 0.000000
3598 1C 4s -0.000000 5.944109 -0.000802 0.000001 15.861237 0.000000
3599 1C 2dz2 0.000000 -0.298193 0.000030 -0.000000 -0.768074 0.901706
3600 1C 2dxz -0.524185 0.000000 -0.000356 -0.243660 -0.000000 0.000000
3601 1C 2dyz -0.000011 0.000000 0.000000 0.000013 0.000000 -0.005311
3602 1C 2dx2y2 -0.000000 0.516485 -0.000078 0.000000 1.330344 0.520600
3603 1C 2dxy 0.000471 -0.000012 -0.243660 0.000356 0.000025 0.000010
3604 2O 1s 0.000000 -0.029200 -0.000001 0.000000 0.049967 0.000000
3605 2O 2s -0.000000 -0.066175 -0.000008 0.000000 0.198294 0.000000
3606 2O 3s 0.000000 -0.246964 0.000057 -0.000000 -0.931448 0.000000
3607 2O 1pz -0.093660 -0.000000 0.000187 0.127755 0.000000 0.000000
3608 2O 1px -0.000000 0.041076 0.000001 -0.000000 -0.077148 -0.000000
3609 2O 1py 0.000084 0.000001 0.127755 -0.000187 0.000002 0.000004
3610 2O 2pz 0.072081 -0.000000 0.000320 0.219242 0.000000 0.000000
3611 2O 2px -0.000000 -0.268171 -0.000006 0.000000 0.259262 0.000000
3612 2O 2py -0.000065 0.000003 0.219242 -0.000320 0.000019 0.000010
3613 2O 1dz2 0.000000 0.003082 -0.000001 0.000000 0.004727 0.014528
3614 2O 1dxz 0.016114 -0.000000 0.000013 0.008996 -0.000000 0.000000
3615 2O 1dyz 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000086
3616 2O 1dx2y2 0.000000 -0.005338 0.000000 -0.000000 -0.008187 0.008388
3617 2O 1dxy -0.000014 0.000000 0.008996 -0.000013 0.000000 0.000001
3618 2O 4s 0.000000 -0.190430 0.000408 -0.000001-10.064834 -0.000000
3619 2O 3pz 1.697470 -0.000000 0.000579 0.396295 0.000000 0.000000
3620 2O 3px -0.000000 -1.305037 -0.000076 0.000000 2.644688 0.000000
3621 2O 3py -0.001527 0.000023 0.396295 -0.000579 0.000111 0.000006
3622 2O 2dz2 -0.000000 -0.132115 0.000007 -0.000000 -0.039823 -0.068519
3623 2O 2dxz -0.297846 0.000000 0.000007 0.004573 -0.000000 -0.000000
3624 2O 2dyz -0.000007 -0.000000 -0.000000 -0.000002 -0.000000 0.000404
3625 2O 2dx2y2 -0.000000 0.228830 -0.000008 0.000000 0.068975 -0.039559
3626 2O 2dxy 0.000268 0.000005 0.004573 -0.000007 -0.000000 -0.000002
3627 36 37 38 39 40 41
3628 0.23131 0.32683 0.41383 0.41383 0.52686 0.57939
3629 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
3630 -------- -------- -------- -------- -------- --------
3631 0Zn 1s 0.000000 0.011286 -0.000000 -0.000000 0.008346 0.000000
3632 0Zn 2s -0.000000 -0.029560 0.000000 0.000000 -0.019199 -0.000000
3633 0Zn 3s 0.000000 0.158591 -0.000000 -0.000003 0.128172 0.000000
3634 0Zn 4s -0.000000 -1.578733 0.000008 0.000057 -2.978775 -0.000000
3635 0Zn 5s -0.000000 -1.813032 -0.000003 -0.000022 -1.367024 -0.000000
3636 0Zn 1pz -0.000001 0.000000 -0.028506 0.004048 0.000000 -0.000000
3637 0Zn 1px 0.000000 -0.066685 0.000000 0.000001 -0.028902 -0.000000
3638 0Zn 1py 0.000000 0.000000 -0.004048 -0.028506 -0.000000 -0.000001
3639 0Zn 2pz 0.000005 -0.000000 0.092617 -0.013152 -0.000000 0.000000
3640 0Zn 2px -0.000000 0.212905 -0.000000 -0.000002 0.095471 0.000000
3641 0Zn 2py -0.000000 -0.000000 0.013152 0.092617 0.000001 0.000002
3642 0Zn 1dz2 -0.000210 0.011292 -0.000000 -0.000003 0.044267 0.040031
3643 0Zn 1dxz -0.000002 -0.000000 -0.123964 0.017603 0.000000 -0.000000
3644 0Zn 1dyz -0.047636 0.000000 0.000002 -0.000000 0.000000 -0.000165
3645 0Zn 1dx2y2 -0.000121 -0.019558 0.000000 0.000002 -0.076672 0.023112
3646 0Zn 1dxy 0.000000 0.000002 -0.017603 -0.123964 -0.000001 -0.000004
3647 0Zn 2dz2 0.000024 -0.006230 0.000000 0.000000 0.014924 -0.022997
3648 0Zn 2dxz -0.000000 -0.000000 -0.008032 0.001140 0.000000 0.000000
3649 0Zn 2dyz 0.005487 -0.000000 -0.000001 0.000000 -0.000000 0.000095
3650 0Zn 2dx2y2 0.000014 0.010791 0.000000 0.000001 -0.025848 -0.013278
3651 0Zn 2dxy 0.000000 0.000001 -0.001140 -0.008032 -0.000001 0.000001
3652 0Zn 3pz -0.000024 0.000000 -0.832448 0.118208 0.000000 -0.000000
3653 0Zn 3px 0.000000 -1.401201 0.000006 0.000039 -1.837675 -0.000000
3654 0Zn 3py 0.000000 0.000008 -0.118208 -0.832448 -0.000014 -0.000021
3655 0Zn 1f0 -0.000000 0.000000 -0.000801 0.000114 0.000000 -0.000000
3656 0Zn 1f+1 0.000005 0.000416 0.000000 0.000000 -0.000108 -0.000865
3657 0Zn 1f-1 0.000000 -0.000000 -0.000046 -0.000327 0.000000 -0.000000
3658 0Zn 1f+2 0.000000 -0.000000 0.001034 -0.000147 -0.000000 0.000000
3659 0Zn 1f-2 0.001332 0.000000 -0.000000 0.000000 0.000000 0.000004
3660 0Zn 1f+3 -0.000004 0.000537 0.000000 0.000000 -0.000140 0.000670
3661 0Zn 1f-3 0.000000 -0.000000 -0.000180 -0.001267 0.000000 -0.000000
3662 0Zn 4pz 0.000012 0.000000 -0.118748 0.016862 0.000000 -0.000000
3663 0Zn 4px -0.000000 -0.647737 -0.000002 -0.000012 -0.731208 -0.000000
3664 0Zn 4py -0.000000 0.000019 -0.016862 -0.118748 -0.000010 -0.000001
3665 1C 1s 0.000000 -0.051924 0.000000 0.000002 -0.082987 -0.000000
3666 1C 2s 0.000000 0.099843 0.000000 0.000001 0.166415 0.000000
3667 1C 3s -0.000000 1.488082 0.000019 0.000137 -5.513795 -0.000000
3668 1C 1pz 0.000005 0.000000 -0.254157 0.036091 0.000000 -0.000000
3669 1C 1px 0.000000 0.006742 0.000002 0.000011 -0.130120 0.000000
3670 1C 1py -0.000000 0.000017 -0.036091 -0.254157 0.000004 -0.000004
3671 1C 2pz 0.000010 0.000000 -0.759220 0.107810 0.000000 -0.000000
3672 1C 2px 0.000000 1.843441 0.000009 0.000061 -1.441132 -0.000000
3673 1C 2py -0.000000 0.000064 -0.107810 -0.759220 -0.000115 -0.000018
3674 1C 1dz2 0.000102 0.004297 0.000000 0.000000 -0.006371 0.013522
3675 1C 1dxz -0.000000 0.000000 -0.014631 0.002078 -0.000000 0.000000
3676 1C 1dyz 0.023068 0.000000 0.000000 -0.000000 0.000000 -0.000056
3677 1C 1dx2y2 0.000059 -0.007442 -0.000000 -0.000001 0.011034 0.007807
3678 1C 1dxy 0.000000 0.000000 -0.002078 -0.014631 0.000000 0.000000
3679 1C 4s 0.000000 12.783145 0.000020 0.000142 8.073756 0.000000
3680 1C 2dz2 0.004600 -0.424918 0.000008 0.000056 -1.254397 -0.682995
3681 1C 2dxz -0.000010 0.000000 -1.827655 0.259529 0.000000 -0.000000
3682 1C 2dyz 1.041201 0.000000 -0.000032 0.000005 -0.000000 0.002814
3683 1C 2dx2y2 0.002656 0.735980 -0.000005 -0.000034 2.172680 -0.394327
3684 1C 2dxy 0.000000 0.000039 -0.259529 -1.827655 -0.000066 -0.000048
3685 2O 1s 0.000000 0.017110 0.000000 0.000001 0.031921 0.000000
3686 2O 2s 0.000000 0.066266 -0.000001 -0.000004 0.087767 -0.000000
3687 2O 3s 0.000000 -0.601588 0.000012 0.000083 -0.056367 0.000000
3688 2O 1pz -0.000004 0.000000 0.235744 -0.033476 -0.000000 0.000000
3689 2O 1px -0.000000 0.159062 0.000001 0.000005 -0.131668 -0.000000
3690 2O 1py 0.000000 -0.000007 0.033476 0.235744 0.000009 0.000005
3691 2O 2pz -0.000010 0.000000 0.828713 -0.117678 -0.000000 0.000000
3692 2O 2px 0.000000 0.696287 0.000003 0.000021 -0.924502 -0.000000
3693 2O 2py 0.000000 -0.000000 0.117678 0.828713 0.000041 0.000012
3694 2O 1dz2 0.000074 0.001624 -0.000000 -0.000000 -0.016936 0.018694
3695 2O 1dxz -0.000001 -0.000000 0.005678 -0.000806 -0.000000 0.000000
3696 2O 1dyz 0.016775 0.000000 0.000001 -0.000000 0.000000 -0.000077
3697 2O 1dx2y2 0.000043 -0.002813 -0.000000 -0.000001 0.029334 0.010793
3698 2O 1dxy 0.000000 -0.000001 0.000806 0.005678 0.000000 0.000000
3699 2O 4s -0.000000-11.047917 -0.000041 -0.000289 -0.963521 0.000000
3700 2O 3pz -0.000006 -0.000000 0.742859 -0.105487 -0.000000 0.000000
3701 2O 3px 0.000000 3.584035 0.000020 0.000143 -1.277499 -0.000000
3702 2O 3py 0.000000 0.000092 0.105487 0.742859 0.000079 0.000017
3703 2O 2dz2 -0.000350 0.016516 0.000000 0.000002 -0.485787 1.124374
3704 2O 2dxz 0.000002 0.000000 -0.261731 0.037166 0.000000 0.000000
3705 2O 2dyz -0.079118 0.000000 0.000006 -0.000001 0.000000 -0.004633
3706 2O 2dx2y2 -0.000202 -0.028607 -0.000002 -0.000016 0.841409 0.649157
3707 2O 2dxy -0.000000 -0.000003 -0.037166 -0.261731 -0.000009 0.000018
3708 42 43 44 45 46 47
3709 0.57939 0.61995 0.61995 0.60402 0.71521 0.71158
3710 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
3711 -------- -------- -------- -------- -------- --------
3712 0Zn 1s -0.000000 0.006652 -0.000000 -0.000002 -0.006734 0.000000
3713 0Zn 2s 0.000000 -0.016388 0.000000 0.000004 0.015384 -0.000000
3714 0Zn 3s -0.000000 0.097847 -0.000000 -0.000025 -0.103788 0.000000
3715 0Zn 4s -0.000000 0.121174 -0.000000 -0.000134 5.217746 -0.000000
3716 0Zn 5s -0.000000 0.442094 -0.000000 -0.000151 2.583119 -0.000000
3717 0Zn 1pz 0.000001 0.000000 0.012270 -0.000003 0.000000 0.002921
3718 0Zn 1px -0.000000 -0.016171 0.000000 0.000004 0.026414 -0.000000
3719 0Zn 1py -0.000000 0.000003 0.000003 0.012270 0.000001 0.000000
3720 0Zn 2pz -0.000002 -0.000000 -0.039554 0.000010 -0.000000 -0.009303
3721 0Zn 2px 0.000000 0.053335 -0.000000 -0.000013 -0.086711 0.000000
3722 0Zn 2py 0.000000 -0.000010 -0.000010 -0.039554 -0.000003 -0.000000
3723 0Zn 1dz2 0.000143 0.053602 -0.000000 -0.000015 0.005537 -0.000000
3724 0Zn 1dxz 0.000004 -0.000000 0.062289 -0.000015 -0.000000 -0.004463
3725 0Zn 1dyz 0.046224 -0.000000 0.000000 -0.000000 -0.000000 -0.000001
3726 0Zn 1dx2y2 0.000082 -0.092842 0.000000 0.000026 -0.009591 0.000000
3727 0Zn 1dxy -0.000000 0.000015 0.000015 0.062289 -0.000000 -0.000000
3728 0Zn 2dz2 -0.000082 -0.019770 0.000000 0.000006 -0.017967 0.000000
3729 0Zn 2dxz -0.000001 0.000000 -0.036920 0.000009 -0.000000 0.002327
3730 0Zn 2dyz -0.026555 -0.000000 -0.000000 0.000000 -0.000000 0.000001
3731 0Zn 2dx2y2 -0.000047 0.034243 -0.000000 -0.000010 0.031120 -0.000000
3732 0Zn 2dxy 0.000000 -0.000010 -0.000009 -0.036920 -0.000001 0.000000
3733 0Zn 3pz 0.000021 -0.000000 0.177506 -0.000043 0.000000 0.103844
3734 0Zn 3px -0.000000 -0.320807 0.000000 0.000047 2.334115 -0.000000
3735 0Zn 3py -0.000000 0.000035 0.000043 0.177506 0.000019 0.000002
3736 0Zn 1f0 0.000000 -0.000000 0.001230 -0.000000 -0.000000 -0.000395
3737 0Zn 1f+1 -0.000003 -0.001245 0.000000 0.000000 -0.001471 0.000000
3738 0Zn 1f-1 -0.000000 0.000000 0.000000 0.000502 -0.000000 -0.000000
3739 0Zn 1f+2 -0.000000 0.000000 -0.001588 0.000000 0.000000 0.000509
3740 0Zn 1f-2 -0.001094 0.000000 -0.000000 0.000000 -0.000000 0.000000
3741 0Zn 1f+3 0.000002 -0.001607 0.000000 0.000000 -0.001899 0.000000
3742 0Zn 1f-3 -0.000000 0.000001 0.000000 0.001945 -0.000000 -0.000000
3743 0Zn 4pz 0.000001 0.000000 -0.196517 0.000048 0.000000 -0.052760
3744 0Zn 4px -0.000000 0.329075 -0.000000 -0.000105 1.418696 -0.000000
3745 0Zn 4py -0.000000 -0.000053 -0.000048 -0.196517 -0.000031 -0.000001
3746 1C 1s -0.000000 0.050659 -0.000000 -0.000009 0.057096 -0.000000
3747 1C 2s 0.000000 0.382114 -0.000000 -0.000116 -0.164315 0.000000
3748 1C 3s -0.000000 -0.685649 0.000000 0.000391 -1.506402 0.000000
3749 1C 1pz 0.000004 -0.000000 0.275252 -0.000067 -0.000000 -1.004868
3750 1C 1px 0.000000 -0.435804 0.000000 0.000106 0.105176 -0.000000
3751 1C 1py -0.000000 0.000060 0.000067 0.275252 -0.000227 -0.000016
3752 1C 2pz 0.000018 0.000000 -2.486351 0.000607 0.000000 1.025920
3753 1C 2px -0.000000 -2.618845 0.000000 0.000870 -4.644467 0.000000
3754 1C 2py -0.000000 -0.000667 -0.000607 -2.486351 0.000057 0.000017
3755 1C 1dz2 0.000048 -0.020775 0.000000 0.000005 0.009954 -0.000000
3756 1C 1dxz -0.000000 -0.000000 0.021383 -0.000005 -0.000000 0.010958
3757 1C 1dyz 0.015614 -0.000000 0.000000 -0.000000 -0.000000 0.000000
3758 1C 1dx2y2 0.000028 0.035983 -0.000000 -0.000009 -0.017241 0.000000
3759 1C 1dxy 0.000000 0.000007 0.000005 0.021383 0.000003 0.000000
3760 1C 4s 0.000000 -1.610052 0.000000 0.000838-22.057452 0.000000
3761 1C 2dz2 -0.002437 0.656512 -0.000000 -0.000228 2.878518 -0.000000
3762 1C 2dxz 0.000048 0.000000 -0.649976 0.000159 0.000000 0.466274
3763 1C 2dyz -0.788654 0.000000 -0.000017 0.000000 -0.000000 0.000007
3764 1C 2dx2y2 -0.001407 -1.137112 0.000000 0.000429 -4.985740 0.000000
3765 1C 2dxy -0.000000 -0.000213 -0.000159 -0.649976 0.000032 0.000008
3766 2O 1s 0.000000 0.119771 -0.000000 -0.000033 0.074627 -0.000000
3767 2O 2s 0.000000 0.211168 -0.000000 -0.000048 -0.110931 0.000000
3768 2O 3s 0.000000 2.747963 -0.000000 -0.000866 5.421829 -0.000000
3769 2O 1pz -0.000005 -0.000000 0.124857 -0.000030 -0.000000 0.044260
3770 2O 1px -0.000000 -0.162316 0.000000 0.000038 0.010715 -0.000000
3771 2O 1py 0.000000 0.000026 0.000030 0.124857 0.000004 0.000001
3772 2O 2pz -0.000012 -0.000000 0.550716 -0.000134 -0.000000 -0.197880
3773 2O 2px -0.000000 -0.593368 0.000000 0.000180 -0.857926 0.000000
3774 2O 2py 0.000000 0.000123 0.000134 0.550716 -0.000089 -0.000003
3775 2O 1dz2 0.000067 0.012332 -0.000000 -0.000002 -0.020831 0.000000
3776 2O 1dxz -0.000000 0.000000 -0.031644 0.000008 0.000000 0.021293
3777 2O 1dyz 0.021585 -0.000000 -0.000001 0.000000 0.000000 0.000001
3778 2O 1dx2y2 0.000039 -0.021360 0.000000 0.000005 0.036080 -0.000000
3779 2O 1dxy 0.000000 -0.000009 -0.000008 -0.031644 0.000005 0.000000
3780 2O 4s 0.000000 0.417401 -0.000000 -0.000519 15.413475 -0.000000
3781 2O 3pz -0.000017 -0.000000 1.367957 -0.000334 -0.000000 -0.458544
3782 2O 3px -0.000000 0.975253 -0.000000 -0.000152 -3.328808 0.000000
3783 2O 3py 0.000000 0.000356 0.000334 1.367957 -0.000222 -0.000007
3784 2O 2dz2 0.004012 0.606073 -0.000000 -0.000135 -0.181968 0.000000
3785 2O 2dxz -0.000018 0.000000 -1.635011 0.000399 -0.000000 -0.482412
3786 2O 2dyz 1.298315 -0.000000 -0.000031 0.000000 0.000000 -0.000008
3787 2O 2dx2y2 0.002316 -1.049748 0.000000 0.000297 0.315177 -0.000000
3788 2O 2dxy 0.000000 -0.000447 -0.000399 -1.635011 -0.000156 -0.000008
3789 48 49 50 51 52 53
3790 0.71158 0.89313 1.07513 1.43393 1.43393 1.52456
3791 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
3792 -------- -------- -------- -------- -------- --------
3793 0Zn 1s -0.000002 -0.011013 0.003279 0.000000 -0.000000 -0.000000
3794 0Zn 2s 0.000004 0.024316 -0.005641 -0.000000 0.000000 0.000000
3795 0Zn 3s -0.000028 -0.173345 0.058057 0.000000 -0.000000 -0.000001
3796 0Zn 4s 0.001331 2.761222 -0.768685 -0.000000 0.000000 -0.000110
3797 0Zn 5s 0.000697 -0.930404 0.635298 -0.000000 0.000000 0.000010
3798 0Zn 1pz 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
3799 0Zn 1px 0.000007 0.013964 0.006161 -0.000000 -0.000000 0.000000
3800 0Zn 1py -0.002921 0.000000 0.000000 -0.000000 0.000000 -0.002913
3801 0Zn 2pz -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001
3802 0Zn 2px -0.000023 -0.049990 -0.017050 0.000000 0.000000 -0.000001
3803 0Zn 2py 0.009303 -0.000000 -0.000000 0.000000 -0.000000 0.009302
3804 0Zn 1dz2 0.000000 -0.090802 0.030160 -0.569607 0.001196 -0.000014
3805 0Zn 1dxz -0.000000 -0.000000 0.000000 -0.000000 -0.000008 0.000023
3806 0Zn 1dyz -0.000000 0.000000 -0.000000 0.001381 0.657726 0.000000
3807 0Zn 1dx2y2 -0.000002 0.157274 -0.052239 -0.328863 0.000690 -0.000010
3808 0Zn 1dxy 0.004463 0.000001 0.000001 -0.000008 0.000000 0.416621
3809 0Zn 2dz2 -0.000005 0.016177 0.019677 0.897539 -0.001884 0.000025
3810 0Zn 2dxz 0.000000 -0.000000 0.000000 0.000000 0.000012 -0.000037
3811 0Zn 2dyz 0.000000 0.000000 -0.000000 -0.002176 -1.036389 -0.000000
3812 0Zn 2dx2y2 0.000009 -0.028019 -0.034081 0.518195 -0.001088 0.000012
3813 0Zn 2dxy -0.002327 -0.000001 -0.000001 0.000012 -0.000000 -0.664166
3814 0Zn 3pz 0.000002 -0.000000 0.000000 -0.000000 -0.000003 0.000002
3815 0Zn 3px 0.000607 1.706040 -0.598681 -0.000000 0.000000 -0.000053
3816 0Zn 3py -0.103844 -0.000001 -0.000002 -0.000003 0.000000 0.030024
3817 0Zn 1f0 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
3818 0Zn 1f+1 -0.000000 0.000667 0.000095 -0.000328 0.000001 0.000000
3819 0Zn 1f-1 0.000161 0.000000 0.000000 0.000000 -0.000000 -0.000460
3820 0Zn 1f+2 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
3821 0Zn 1f-2 -0.000000 -0.000000 -0.000000 0.000001 0.000414 -0.000000
3822 0Zn 1f+3 -0.000001 0.000862 0.000122 0.000254 -0.000001 0.000000
3823 0Zn 1f-3 0.000624 0.000000 0.000000 0.000000 -0.000000 -0.001782
3824 0Zn 4pz -0.000001 0.000000 0.000000 -0.000000 -0.000001 0.000002
3825 0Zn 4px 0.000384 -0.558079 0.343549 -0.000000 0.000000 -0.000002
3826 0Zn 4py 0.052760 -0.000001 -0.000003 -0.000001 0.000000 0.028484
3827 1C 1s 0.000016 -0.293238 -0.120529 -0.000000 0.000000 0.000013
3828 1C 2s -0.000051 2.361722 0.991417 0.000000 -0.000000 -0.000222
3829 1C 3s -0.000283 -4.301626 -0.418952 0.000000 -0.000000 -0.000215
3830 1C 1pz -0.000016 -0.000000 -0.000000 -0.000000 -0.000002 0.000002
3831 1C 1px 0.000006 -0.341704 1.083629 0.000000 -0.000000 -0.000055
3832 1C 1py 1.004868 0.000001 0.000023 -0.000002 0.000000 0.034287
3833 1C 2pz 0.000017 0.000000 0.000000 -0.000000 -0.000037 0.000077
3834 1C 2px -0.001120 1.133253 -3.096949 0.000000 -0.000000 -0.000057
3835 1C 2py -1.025920 -0.000029 -0.000052 -0.000037 0.000000 1.379065
3836 1C 1dz2 0.000002 0.018017 0.104790 -0.020798 0.000044 0.000015
3837 1C 1dxz 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000003
3838 1C 1dyz 0.000000 0.000000 0.000000 0.000050 0.024016 -0.000000
3839 1C 1dx2y2 -0.000003 -0.031206 -0.181502 -0.012008 0.000025 -0.000019
3840 1C 1dxy -0.010958 -0.000001 -0.000008 0.000001 -0.000000 -0.050352
3841 1C 4s -0.005718 1.100589 -2.506169 0.000000 -0.000000 -0.000108
3842 1C 2dz2 0.000728 0.894605 0.114968 -0.150095 0.000315 -0.000090
3843 1C 2dxz 0.000008 0.000000 0.000000 -0.000000 -0.000022 0.000034
3844 1C 2dyz 0.000000 -0.000000 0.000000 0.000364 0.173315 0.000000
3845 1C 2dx2y2 -0.001246 -1.549501 -0.199131 -0.086657 0.000182 0.000113
3846 1C 2dxy -0.466274 -0.000013 -0.000024 -0.000022 0.000000 0.609049
3847 2O 1s 0.000018 0.023825 -0.041112 -0.000000 0.000000 0.000017
3848 2O 2s -0.000026 0.081732 -0.145440 -0.000000 0.000000 0.000084
3849 2O 3s 0.001337 0.855426 1.418146 0.000000 -0.000000 -0.000144
3850 2O 1pz 0.000001 0.000000 -0.000000 -0.000000 -0.000025 0.000044
3851 2O 1px 0.000005 0.256329 0.528440 -0.000000 0.000000 0.000060
3852 2O 1py -0.044260 0.000001 0.000013 -0.000025 0.000000 0.787766
3853 2O 2pz -0.000003 0.000000 -0.000000 0.000000 0.000048 -0.000089
3854 2O 2px -0.000210 0.080499 -0.103917 0.000000 -0.000000 -0.000260
3855 2O 2py 0.197880 -0.000001 -0.000002 0.000048 -0.000000 -1.591189
3856 2O 1dz2 -0.000005 -0.010395 -0.059577 0.007748 -0.000016 0.000003
3857 2O 1dxz 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000002
3858 2O 1dyz 0.000000 0.000000 0.000000 -0.000019 -0.008946 0.000000
3859 2O 1dx2y2 0.000010 0.018005 0.103191 0.004473 -0.000009 -0.000006
3860 2O 1dxy -0.021293 -0.000000 0.000005 -0.000000 0.000000 0.028518
3861 2O 4s 0.003929 0.164434 1.900427 -0.000000 0.000000 0.000437
3862 2O 3pz -0.000007 -0.000000 -0.000000 0.000000 0.000010 -0.000021
3863 2O 3px -0.000849 0.314615 -0.094842 0.000000 -0.000000 -0.000211
3864 2O 3py 0.458544 0.000008 -0.000004 0.000010 -0.000000 -0.379454
3865 2O 2dz2 -0.000038 0.094218 0.518183 0.111244 -0.000234 -0.000074
3866 2O 2dxz -0.000008 -0.000000 -0.000000 -0.000000 -0.000016 0.000037
3867 2O 2dyz -0.000000 0.000000 -0.000000 -0.000270 -0.128454 0.000000
3868 2O 2dx2y2 0.000052 -0.163190 -0.897520 0.064227 -0.000135 0.000108
3869 2O 2dxy 0.482412 -0.000032 -0.000031 -0.000016 0.000000 0.669487
3870 54 55 56 57 58 59
3871 1.52456 1.61536 1.64204 1.64204 1.74064 1.88665
3872 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
3873 -------- -------- -------- -------- -------- --------
3874 0Zn 1s -0.000000 -0.000446 0.000000 0.000000 0.009500 0.000000
3875 0Zn 2s 0.000000 -0.000838 -0.000000 -0.000000 -0.021383 -0.000000
3876 0Zn 3s -0.000000 -0.014273 0.000000 0.000002 0.147955 0.000000
3877 0Zn 4s -0.000000 1.986598 -0.000000 -0.000048 -1.917188 -0.000000
3878 0Zn 5s 0.000000 0.248339 -0.000000 -0.000024 0.237809 0.000000
3879 0Zn 1pz 0.002913 -0.000000 -0.009323 0.000003 0.000000 0.000000
3880 0Zn 1px 0.000000 -0.002169 -0.000000 -0.000000 -0.020521 -0.000000
3881 0Zn 1py -0.000000 -0.000000 -0.000003 -0.009323 0.000000 -0.000000
3882 0Zn 2pz -0.009302 0.000000 0.030820 -0.000010 -0.000000 -0.000000
3883 0Zn 2px -0.000000 0.005627 0.000000 0.000001 0.069801 0.000000
3884 0Zn 2py 0.000001 0.000001 0.000010 0.030820 -0.000000 0.000000
3885 0Zn 1dz2 -0.000000 0.009626 0.000000 0.000003 -0.299748 0.015064
3886 0Zn 1dxz -0.416621 -0.000000 0.496171 -0.000168 0.000000 -0.000000
3887 0Zn 1dyz -0.000017 -0.000000 -0.000004 0.000000 0.000000 0.000062
3888 0Zn 1dx2y2 -0.000000 -0.016672 0.000000 0.000004 0.519179 0.008697
3889 0Zn 1dxy 0.000023 0.000036 0.000168 0.496171 -0.000001 0.000003
3890 0Zn 2dz2 0.000000 -0.048994 -0.000000 -0.000004 0.583662 -0.030586
3891 0Zn 2dxz 0.664166 0.000000 -0.871141 0.000295 -0.000000 0.000000
3892 0Zn 2dyz 0.000028 0.000000 0.000007 -0.000000 -0.000000 -0.000125
3893 0Zn 2dx2y2 0.000000 0.084860 -0.000000 -0.000007 -1.010932 -0.017659
3894 0Zn 2dxy -0.000037 -0.000058 -0.000295 -0.871141 0.000002 -0.000004
3895 0Zn 3pz -0.030024 0.000000 -0.386865 0.000131 -0.000000 0.000000
3896 0Zn 3px -0.000000 0.970518 -0.000000 -0.000024 -1.440967 -0.000000
3897 0Zn 3py 0.000002 -0.000003 -0.000131 -0.386865 0.000001 -0.000000
3898 0Zn 1f0 0.001127 0.000000 -0.000536 0.000000 0.000000 0.000000
3899 0Zn 1f+1 0.000000 -0.001129 0.000000 0.000000 -0.001718 0.000345
3900 0Zn 1f-1 -0.000000 -0.000000 -0.000000 -0.000219 -0.000000 -0.000000
3901 0Zn 1f+2 -0.001455 -0.000000 0.000692 -0.000000 -0.000000 -0.000000
3902 0Zn 1f-2 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000002
3903 0Zn 1f+3 0.000000 -0.001458 0.000000 0.000000 -0.002217 -0.000267
3904 0Zn 1f-3 -0.000000 -0.000000 -0.000000 -0.000847 -0.000000 -0.000000
3905 0Zn 4pz -0.028484 -0.000000 -0.171155 0.000058 0.000000 -0.000000
3906 0Zn 4px -0.000000 0.217114 -0.000000 -0.000012 0.136810 0.000000
3907 0Zn 4py 0.000002 0.000008 -0.000058 -0.171155 0.000000 0.000001
3908 1C 1s 0.000000 -0.127963 -0.000000 -0.000002 0.056734 0.000000
3909 1C 2s -0.000000 2.217831 0.000000 0.000036 -0.488653 -0.000000
3910 1C 3s -0.000000 2.711861 0.000000 0.000048 0.784274 0.000000
3911 1C 1pz -0.034287 -0.000000 -0.096622 0.000033 -0.000000 0.000000
3912 1C 1px -0.000000 0.533312 0.000000 0.000015 0.093868 0.000000
3913 1C 1py 0.000002 0.000022 -0.000033 -0.096622 0.000002 -0.000000
3914 1C 2pz -1.379065 -0.000000 -0.837485 0.000284 -0.000000 -0.000000
3915 1C 2px -0.000000 0.675598 0.000000 0.000027 -2.256674 -0.000000
3916 1C 2py 0.000077 0.000170 -0.000284 -0.837485 0.000044 0.000000
3917 1C 1dz2 0.000000 -0.162580 -0.000000 -0.000001 0.143825 -0.884151
3918 1C 1dxz 0.050352 -0.000000 0.187721 -0.000064 -0.000000 0.000000
3919 1C 1dyz 0.000003 -0.000000 0.000001 -0.000000 -0.000000 -0.003627
3920 1C 1dx2y2 -0.000000 0.281597 0.000000 -0.000000 -0.249113 -0.510465
3921 1C 1dxy -0.000003 0.000000 0.000064 0.187721 0.000021 -0.000024
3922 1C 4s -0.000000 -1.819485 0.000000 0.000239 -0.270806 0.000000
3923 1C 2dz2 -0.000000 1.121132 -0.000000 -0.000009 -0.449060 0.179038
3924 1C 2dxz -0.609049 0.000000 -1.224293 0.000415 -0.000000 -0.000000
3925 1C 2dyz -0.000022 -0.000000 -0.000013 0.000000 0.000000 0.000734
3926 1C 2dx2y2 0.000000 -1.941857 0.000000 0.000041 0.777795 0.103367
3927 1C 2dxy 0.000034 0.000052 -0.000415 -1.224293 0.000013 0.000004
3928 2O 1s 0.000000 -0.101439 -0.000000 -0.000004 0.056445 0.000000
3929 2O 2s 0.000000 -0.408712 -0.000000 -0.000020 0.279562 0.000000
3930 2O 3s -0.000000 0.678078 0.000000 0.000027 0.334418 -0.000000
3931 2O 1pz -0.787766 -0.000000 -0.658366 0.000223 -0.000000 -0.000000
3932 2O 1px 0.000000 -0.672532 -0.000000 0.000000 -0.263474 -0.000000
3933 2O 1py 0.000044 0.000087 -0.000223 -0.658366 0.000006 0.000000
3934 2O 2pz 1.591189 0.000000 1.453381 -0.000493 0.000000 -0.000000
3935 2O 2px -0.000000 2.991908 0.000000 0.000029 -0.155151 0.000000
3936 2O 2py -0.000089 -0.000152 0.000493 1.453381 -0.000051 0.000001
3937 2O 1dz2 0.000000 -0.034809 0.000000 0.000000 -0.007779 -0.089174
3938 2O 1dxz -0.028518 -0.000000 -0.015684 0.000005 0.000000 0.000000
3939 2O 1dyz -0.000000 -0.000000 -0.000001 0.000000 -0.000000 -0.000366
3940 2O 1dx2y2 -0.000000 0.060291 0.000000 0.000002 0.013474 -0.051484
3941 2O 1dxy 0.000002 0.000006 -0.000005 -0.015684 -0.000004 -0.000002
3942 2O 4s 0.000000 -2.483853 -0.000000 -0.000239 0.696932 -0.000000
3943 2O 3pz 0.379454 0.000000 0.474645 -0.000161 0.000000 0.000000
3944 2O 3px -0.000000 1.797266 0.000000 0.000076 -0.371515 -0.000000
3945 2O 3py -0.000021 -0.000029 0.000161 0.474645 -0.000024 -0.000001
3946 2O 2dz2 -0.000000 0.716557 0.000000 0.000023 0.140940 0.105112
3947 2O 2dxz -0.669487 -0.000000 -0.338462 0.000115 -0.000000 -0.000000
3948 2O 2dyz -0.000010 0.000000 -0.000016 0.000000 -0.000000 0.000431
3949 2O 2dx2y2 0.000000 -1.241113 -0.000000 -0.000008 -0.244116 0.060687
3950 2O 2dxy 0.000037 0.000023 -0.000115 -0.338462 0.000037 0.000003
3951 60 61 62 63 64 65
3952 1.88665 2.03228 2.02223 2.02223 2.70401 3.04661
3953 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
3954 -------- -------- -------- -------- -------- --------
3955 0Zn 1s 0.000000 0.002039 0.000000 0.000000 -0.006077 -0.000000
3956 0Zn 2s -0.000000 -0.005471 -0.000000 -0.000001 0.014711 0.000000
3957 0Zn 3s 0.000000 0.028191 0.000000 0.000007 -0.090717 -0.000000
3958 0Zn 4s -0.000000 -2.758137 -0.000000 -0.000153 1.047513 0.000000
3959 0Zn 5s 0.000000 -1.090204 -0.000000 -0.000030 0.058223 0.000000
3960 0Zn 1pz -0.000000 0.000000 -0.002798 0.000000 -0.000000 -0.000000
3961 0Zn 1px -0.000000 -0.014290 -0.000000 -0.000001 0.016796 0.000000
3962 0Zn 1py -0.000000 0.000000 -0.000000 -0.002798 -0.000000 0.000000
3963 0Zn 2pz 0.000000 -0.000000 0.008737 -0.000001 0.000000 0.000000
3964 0Zn 2px 0.000000 0.046152 0.000000 0.000004 -0.056587 -0.000000
3965 0Zn 2py 0.000000 -0.000001 0.000001 0.008737 0.000001 -0.000000
3966 0Zn 1dz2 0.000054 0.015813 -0.000000 -0.000008 0.100594 0.009109
3967 0Zn 1dxz 0.000003 0.000000 0.065482 -0.000005 -0.000000 0.000000
3968 0Zn 1dyz -0.017394 -0.000000 -0.000001 0.000000 0.000000 0.000805
3969 0Zn 1dx2y2 0.000031 -0.027389 0.000000 0.000017 -0.174234 0.005259
3970 0Zn 1dxy 0.000000 -0.000008 0.000005 0.065482 0.000002 -0.000001
3971 0Zn 2dz2 -0.000109 -0.046211 0.000000 0.000017 -0.225582 -0.021701
3972 0Zn 2dxz -0.000004 -0.000000 -0.105839 0.000009 -0.000000 -0.000000
3973 0Zn 2dyz 0.035318 0.000000 0.000002 -0.000000 0.000000 -0.001917
3974 0Zn 2dx2y2 -0.000063 0.080040 -0.000000 -0.000033 0.390720 -0.012529
3975 0Zn 2dxy -0.000000 0.000016 -0.000009 -0.105839 -0.000004 0.000002
3976 0Zn 3pz -0.000000 -0.000000 -0.055118 0.000005 0.000000 -0.000000
3977 0Zn 3px -0.000000 -1.008103 -0.000000 -0.000085 0.751168 0.000000
3978 0Zn 3py -0.000000 0.000019 -0.000005 -0.055118 -0.000003 0.000003
3979 0Zn 1f0 -0.000000 0.000000 0.000389 -0.000000 -0.000000 -0.000000
3980 0Zn 1f+1 0.000001 0.001343 -0.000000 -0.000000 0.004460 0.000593
3981 0Zn 1f-1 -0.000000 -0.000000 0.000000 0.000159 -0.000000 0.000000
3982 0Zn 1f+2 0.000000 -0.000000 -0.000503 0.000000 0.000000 0.000000
3983 0Zn 1f-2 -0.000436 0.000000 -0.000000 0.000000 0.000000 0.000057
3984 0Zn 1f+3 -0.000001 0.001734 -0.000000 -0.000000 0.005758 -0.000459
3985 0Zn 1f-3 -0.000000 -0.000000 0.000000 0.000616 -0.000000 0.000000
3986 0Zn 4pz 0.000001 -0.000000 -0.044806 0.000004 -0.000000 -0.000000
3987 0Zn 4px 0.000000 -0.634409 -0.000000 -0.000017 0.009819 0.000000
3988 0Zn 4py 0.000000 0.000009 -0.000004 -0.044806 0.000001 0.000000
3989 1C 1s 0.000000 0.004425 0.000000 0.000002 -0.001155 -0.000000
3990 1C 2s -0.000000 0.211364 -0.000000 -0.000017 0.815740 0.000000
3991 1C 3s 0.000000 5.452670 0.000000 0.000127 -0.369986 -0.000000
3992 1C 1pz -0.000000 0.000000 0.000281 -0.000000 -0.000000 -0.000000
3993 1C 1px 0.000000 0.370061 0.000000 0.000010 -0.093908 -0.000000
3994 1C 1py -0.000000 0.000001 0.000000 0.000281 -0.000002 0.000000
3995 1C 2pz 0.000000 -0.000000 -1.360081 0.000114 -0.000000 -0.000000
3996 1C 2px -0.000000 5.898328 0.000000 0.000082 0.262106 -0.000000
3997 1C 2py 0.000000 0.000131 -0.000114 -1.360081 -0.000004 0.000002
3998 1C 1dz2 -0.003141 -0.171967 0.000000 0.000005 0.539282 -0.137907
3999 1C 1dxz -0.000024 -0.000000 -0.978439 0.000082 0.000000 0.000000
4000 1C 1dyz 1.020930 0.000000 -0.000023 0.000000 -0.000000 -0.012184
4001 1C 1dx2y2 -0.001814 0.297855 0.000000 0.000037 -0.934064 -0.079621
4002 1C 1dxy -0.000000 0.000035 -0.000082 -0.978439 -0.000039 -0.000004
4003 1C 4s 0.000000 10.668087 0.000000 0.000322 -1.135038 -0.000000
4004 1C 2dz2 0.000636 -2.016146 -0.000000 -0.000072 0.350320 0.155659
4005 1C 2dxz 0.000004 -0.000000 -0.438585 0.000037 -0.000000 -0.000001
4006 1C 2dyz -0.206735 -0.000000 -0.000008 0.000000 -0.000000 0.013753
4007 1C 2dx2y2 0.000367 3.492067 0.000000 0.000140 -0.606772 0.089870
4008 1C 2dxy 0.000000 0.000082 -0.000037 -0.438585 -0.000003 0.000008
4009 2O 1s 0.000000 0.311855 0.000000 0.000009 0.131481 -0.000000
4010 2O 2s 0.000000 2.662406 0.000000 0.000069 0.809317 -0.000000
4011 2O 3s -0.000000-10.308738 -0.000000 -0.000218 -0.227706 0.000000
4012 2O 1pz 0.000000 -0.000000 -0.162073 0.000014 -0.000000 -0.000000
4013 2O 1px -0.000000 -0.017632 -0.000000 -0.000007 -0.744231 -0.000000
4014 2O 1py 0.000000 -0.000018 -0.000014 -0.162073 -0.000015 0.000001
4015 2O 2pz 0.000001 0.000000 1.142768 -0.000095 0.000000 0.000000
4016 2O 2px 0.000000 2.230912 0.000000 0.000012 0.831339 0.000000
4017 2O 2py 0.000000 0.000087 0.000095 1.142768 0.000010 -0.000003
4018 2O 1dz2 -0.000317 -0.054413 -0.000000 -0.000001 0.042505 0.894044
4019 2O 1dxz -0.000002 0.000000 0.271517 -0.000023 0.000000 -0.000002
4020 2O 1dyz 0.102969 -0.000000 0.000006 -0.000000 -0.000000 0.078990
4021 2O 1dx2y2 -0.000183 0.094246 -0.000000 -0.000010 -0.073621 0.516177
4022 2O 1dxy -0.000000 -0.000001 0.000023 0.271517 -0.000010 0.000022
4023 2O 4s -0.000000 -8.119489 -0.000000 -0.000205 0.394041 0.000000
4024 2O 3pz -0.000001 0.000000 0.511782 -0.000043 0.000000 0.000000
4025 2O 3px -0.000000 1.574165 0.000000 0.000019 0.113456 -0.000000
4026 2O 3py -0.000000 0.000066 0.000043 0.511782 -0.000006 -0.000002
4027 2O 2dz2 0.000373 -0.007359 0.000000 0.000004 0.181077 -0.318199
4028 2O 2dxz 0.000003 -0.000000 -0.888240 0.000074 -0.000000 0.000001
4029 2O 2dyz -0.121373 -0.000000 -0.000021 0.000000 0.000000 -0.028113
4030 2O 2dx2y2 0.000216 0.012747 0.000000 0.000034 -0.313635 -0.183712
4031 2O 2dxy 0.000000 0.000000 -0.000074 -0.888240 -0.000013 -0.000007
4032 66 67 68 69 70 71
4033 3.04661 3.39245 3.39245 3.99171 6.83338 6.83338
4034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
4035 -------- -------- -------- -------- -------- --------
4036 0Zn 1s -0.000000 0.000000 -0.000000 -0.000661 0.000000 -0.000000
4037 0Zn 2s 0.000000 -0.000000 0.000000 0.002578 -0.000000 0.000000
4038 0Zn 3s -0.000000 0.000000 -0.000003 -0.006005 0.000000 -0.000000
4039 0Zn 4s 0.000000 -0.000000 0.000050 0.253920 0.000000 0.000000
4040 0Zn 5s 0.000000 -0.000000 0.000001 0.358099 0.000000 -0.000000
4041 0Zn 1pz 0.000000 0.002741 0.000000 -0.000000 -0.000000 -0.000000
4042 0Zn 1px 0.000000 -0.000000 0.000000 0.006936 0.000000 -0.000000
4043 0Zn 1py 0.000000 -0.000000 0.002741 -0.000000 -0.000000 0.000000
4044 0Zn 2pz -0.000000 -0.008837 -0.000000 0.000000 0.000000 -0.000000
4045 0Zn 2px -0.000000 0.000000 -0.000002 -0.022157 -0.000000 0.000000
4046 0Zn 2py -0.000000 0.000000 -0.008837 0.000000 -0.000000 -0.000000
4047 0Zn 1dz2 0.000697 -0.000000 0.000002 0.004502 -0.000000 0.000000
4048 0Zn 1dxz -0.000001 -0.024984 -0.000000 0.000000 0.000000 -0.000000
4049 0Zn 1dyz -0.010518 0.000000 0.000000 0.000000 -0.000000 -0.000000
4050 0Zn 1dx2y2 0.000402 0.000000 -0.000004 -0.007798 -0.000000 0.000000
4051 0Zn 1dxy -0.000000 0.000000 -0.024984 0.000000 -0.000000 -0.000000
4052 0Zn 2dz2 -0.001660 0.000000 -0.000006 0.007186 -0.000000 0.000000
4053 0Zn 2dxz 0.000002 0.052715 0.000000 0.000000 0.000000 -0.000000
4054 0Zn 2dyz 0.025059 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
4055 0Zn 2dx2y2 -0.000959 -0.000000 0.000010 -0.012446 -0.000000 0.000000
4056 0Zn 2dxy 0.000000 -0.000000 0.052715 -0.000001 -0.000000 -0.000000
4057 0Zn 3pz 0.000003 0.053424 0.000000 0.000000 0.000000 0.000000
4058 0Zn 3px 0.000000 -0.000000 0.000031 0.020179 0.000000 -0.000000
4059 0Zn 3py 0.000000 -0.000000 0.053424 -0.000002 0.000000 -0.000000
4060 0Zn 1f0 0.000000 0.000574 0.000000 -0.000000 -0.616525 -0.494871
4061 0Zn 1f+1 0.000045 0.000000 0.000000 0.000553 -0.000035 0.000044
4062 0Zn 1f-1 0.000000 -0.000000 0.000234 0.000000 0.606091 -0.755086
4063 0Zn 1f+2 -0.000000 -0.000741 -0.000000 0.000000 -0.477558 -0.383325
4064 0Zn 1f-2 -0.000750 0.000000 0.000000 -0.000000 -0.000055 -0.000044
4065 0Zn 1f+3 -0.000035 -0.000000 0.000000 0.000714 0.000027 -0.000034
4066 0Zn 1f-3 0.000000 -0.000000 0.000907 0.000000 -0.156492 0.194962
4067 0Zn 4pz 0.000000 -0.026104 -0.000000 0.000000 0.000000 0.000000
4068 0Zn 4px 0.000000 -0.000000 0.000000 0.190331 0.000000 -0.000000
4069 0Zn 4py 0.000000 0.000000 -0.026104 -0.000003 0.000000 -0.000000
4070 1C 1s -0.000000 0.000000 -0.000001 0.165376 -0.000000 0.000000
4071 1C 2s 0.000000 -0.000000 0.000015 -1.555452 -0.000000 0.000000
4072 1C 3s -0.000000 0.000000 -0.000018 -2.314695 -0.000000 -0.000000
4073 1C 1pz 0.000000 0.214894 0.000001 0.000000 0.000000 0.000000
4074 1C 1px -0.000000 0.000000 -0.000008 -1.099109 -0.000000 0.000000
4075 1C 1py 0.000000 -0.000001 0.214894 -0.000024 0.000000 -0.000000
4076 1C 2pz 0.000002 0.082058 0.000000 0.000000 -0.000000 0.000000
4077 1C 2px -0.000000 0.000000 0.000010 -2.359440 -0.000000 0.000000
4078 1C 2py 0.000000 -0.000000 0.082058 -0.000049 0.000000 0.000000
4079 1C 1dz2 -0.010552 -0.000000 0.000002 0.362640 -0.000000 0.000000
4080 1C 1dxz -0.000004 0.630531 0.000002 0.000000 -0.000000 -0.000000
4081 1C 1dyz 0.159242 0.000014 0.000000 -0.000000 -0.000000 -0.000000
4082 1C 1dx2y2 -0.006092 0.000000 -0.000033 -0.628110 -0.000000 0.000000
4083 1C 1dxy -0.000000 -0.000002 0.630531 -0.000028 -0.000000 0.000000
4084 1C 4s -0.000000 0.000000 -0.000070 -2.857589 -0.000000 0.000000
4085 1C 2dz2 0.011910 -0.000000 0.000019 0.350162 0.000000 -0.000000
4086 1C 2dxz 0.000008 0.069443 0.000000 0.000000 0.000000 0.000000
4087 1C 2dyz -0.179740 0.000000 0.000000 -0.000000 0.000000 0.000000
4088 1C 2dx2y2 0.006876 0.000000 -0.000033 -0.606498 0.000000 -0.000000
4089 1C 2dxy 0.000001 -0.000000 0.069443 -0.000020 -0.000000 0.000000
4090 2O 1s -0.000000 -0.000000 0.000000 -0.015250 -0.000000 0.000000
4091 2O 2s -0.000000 -0.000000 0.000000 -0.601297 -0.000000 0.000000
4092 2O 3s 0.000000 -0.000000 0.000017 4.057139 0.000000 -0.000000
4093 2O 1pz 0.000001 0.009190 0.000000 0.000000 0.000000 -0.000000
4094 2O 1px -0.000000 0.000000 -0.000004 -0.219118 0.000000 -0.000000
4095 2O 1py 0.000000 -0.000000 0.009190 -0.000004 -0.000000 0.000000
4096 2O 2pz -0.000003 -0.337534 -0.000001 -0.000000 0.000000 -0.000000
4097 2O 2px 0.000000 -0.000000 0.000015 -2.021194 -0.000000 0.000000
4098 2O 2py -0.000000 0.000001 -0.337534 -0.000049 -0.000000 -0.000000
4099 2O 1dz2 0.068407 0.000000 0.000001 -0.638631 0.000000 -0.000000
4100 2O 1dxz 0.000022 1.066706 0.000003 0.000000 0.000000 0.000000
4101 2O 1dyz -1.032353 0.000023 0.000000 -0.000000 0.000000 0.000000
4102 2O 1dx2y2 0.039495 0.000000 -0.000047 1.106141 0.000000 -0.000000
4103 2O 1dxy 0.000002 -0.000003 1.066706 0.000049 0.000000 -0.000000
4104 2O 4s 0.000000 -0.000000 0.000039 2.916643 0.000000 -0.000000
4105 2O 3pz -0.000002 0.032747 0.000000 0.000000 0.000000 0.000000
4106 2O 3px -0.000000 0.000000 -0.000003 -0.712190 -0.000000 0.000000
4107 2O 3py -0.000000 -0.000000 0.032747 -0.000021 0.000000 -0.000000
4108 2O 2dz2 -0.024347 -0.000000 0.000000 -0.060724 -0.000000 0.000000
4109 2O 2dxz -0.000007 -0.093063 -0.000000 0.000000 -0.000000 -0.000000
4110 2O 2dyz 0.367425 -0.000001 -0.000000 0.000000 -0.000000 -0.000000
4111 2O 2dx2y2 -0.014057 -0.000000 0.000002 0.105177 -0.000000 0.000000
4112 2O 2dxy -0.000001 0.000000 -0.093063 0.000007 -0.000000 0.000000
4113 72 73 74 75 76
4114 6.83397 6.83397 6.83475 6.83475 6.83778
4115 0.00000 0.00000 0.00000 0.00000 0.00000
4116 -------- -------- -------- -------- --------
4117 0Zn 1s 0.000000 -0.000000 -0.000000 0.000000 -0.000256
4118 0Zn 2s -0.000000 -0.000000 0.000000 -0.000000 0.000593
4119 0Zn 3s 0.000000 0.000000 -0.000000 0.000000 -0.003941
4120 0Zn 4s -0.000000 -0.000000 0.000000 -0.000000 -0.038335
4121 0Zn 5s -0.000000 -0.000000 0.000000 -0.000001 -0.097920
4122 0Zn 1pz 0.000000 -0.000000 0.000272 0.000001 -0.000000
4123 0Zn 1px -0.000000 -0.000000 0.000000 -0.000000 0.000360
4124 0Zn 1py -0.000000 -0.000000 0.000001 -0.000272 0.000000
4125 0Zn 2pz -0.000000 0.000000 -0.000886 -0.000003 0.000000
4126 0Zn 2px 0.000000 0.000000 -0.000000 0.000000 -0.001260
4127 0Zn 2py 0.000000 0.000000 -0.000003 0.000886 -0.000000
4128 0Zn 1dz2 -0.000136 -0.000000 0.000000 0.000000 0.002100
4129 0Zn 1dxz -0.000000 0.000000 -0.000961 -0.000003 0.000000
4130 0Zn 1dyz -0.000000 0.000157 0.000000 -0.000000 0.000000
4131 0Zn 1dx2y2 -0.000079 -0.000000 0.000000 -0.000000 -0.003637
4132 0Zn 1dxy 0.000000 0.000000 -0.000003 0.000961 -0.000000
4133 0Zn 2dz2 -0.001020 -0.000003 -0.000000 0.000000 -0.008237
4134 0Zn 2dxz 0.000000 -0.000000 0.005100 0.000015 0.000000
4135 0Zn 2dyz -0.000003 0.001177 0.000000 0.000000 0.000000
4136 0Zn 2dx2y2 -0.000589 -0.000001 -0.000000 0.000000 0.014267
4137 0Zn 2dxy -0.000000 -0.000000 0.000015 -0.005100 0.000000
4138 0Zn 3pz 0.000000 -0.000000 0.007110 0.000021 0.000000
4139 0Zn 3px -0.000000 -0.000000 0.000000 -0.000000 0.003594
4140 0Zn 3py -0.000000 -0.000000 0.000021 -0.007110 0.000000
4141 0Zn 1f0 -0.000000 -0.000031 -0.612392 -0.001844 -0.000000
4142 0Zn 1f+1 -0.790574 -0.002012 -0.000000 0.000034 -0.612455
4143 0Zn 1f-1 -0.000059 -0.000000 -0.000753 0.250008 0.000001
4144 0Zn 1f+2 0.000000 -0.000075 0.790594 0.002381 0.000000
4145 0Zn 1f-2 -0.002545 1.000006 0.000040 0.000000 0.000000
4146 0Zn 1f+3 0.612376 0.001559 0.000000 -0.000022 -0.790676
4147 0Zn 1f-3 0.000056 0.000000 -0.002916 0.968277 0.000003
4148 0Zn 4pz 0.000000 -0.000000 0.002156 0.000006 0.000000
4149 0Zn 4px -0.000000 -0.000000 0.000000 -0.000000 -0.058629
4150 0Zn 4py -0.000000 -0.000000 0.000006 -0.002156 0.000000
4151 1C 1s -0.000000 -0.000000 0.000000 -0.000000 -0.000987
4152 1C 2s 0.000000 0.000000 -0.000000 0.000001 0.021237
4153 1C 3s 0.000000 0.000000 -0.000000 0.000003 -0.011906
4154 1C 1pz 0.000000 -0.000000 0.003762 0.000011 0.000000
4155 1C 1px 0.000000 0.000000 -0.000000 0.000000 -0.001925
4156 1C 1py -0.000000 -0.000000 0.000011 -0.003762 -0.000000
4157 1C 2pz -0.000000 0.000001 -0.026186 -0.000079 -0.000000
4158 1C 2px 0.000000 0.000000 -0.000000 0.000002 0.187946
4159 1C 2py 0.000001 0.000000 -0.000079 0.026186 0.000003
4160 1C 1dz2 -0.001130 -0.000003 0.000000 -0.000000 0.003222
4161 1C 1dxz -0.000000 0.000000 -0.001982 -0.000006 -0.000000
4162 1C 1dyz -0.000003 0.001305 0.000000 -0.000000 0.000000
4163 1C 1dx2y2 -0.000652 -0.000002 -0.000000 0.000000 -0.005580
4164 1C 1dxy 0.000000 0.000000 -0.000006 0.001982 0.000000
4165 1C 4s 0.000000 0.000000 -0.000000 0.000005 0.568833
4166 1C 2dz2 0.007796 0.000020 0.000000 -0.000001 -0.045622
4167 1C 2dxz 0.000000 -0.000001 0.006953 0.000021 0.000000
4168 1C 2dyz 0.000023 -0.009002 -0.000001 -0.000000 -0.000000
4169 1C 2dx2y2 0.004501 0.000011 -0.000000 0.000000 0.079020
4170 1C 2dxy -0.000001 -0.000000 0.000021 -0.006953 0.000002
4171 2O 1s -0.000000 0.000000 -0.000000 0.000000 0.002813
4172 2O 2s 0.000000 0.000000 -0.000000 0.000000 0.030800
4173 2O 3s -0.000000 -0.000000 0.000000 -0.000002 -0.173732
4174 2O 1pz 0.000000 -0.000000 -0.001381 -0.000004 -0.000000
4175 2O 1px -0.000000 -0.000000 0.000000 -0.000000 -0.004348
4176 2O 1py -0.000000 -0.000000 -0.000004 0.001381 -0.000000
4177 2O 2pz -0.000000 0.000000 0.005880 0.000018 0.000000
4178 2O 2px 0.000000 0.000000 -0.000000 0.000002 0.040793
4179 2O 2py 0.000000 0.000000 0.000018 -0.005880 0.000002
4180 2O 1dz2 0.001108 0.000003 -0.000000 0.000000 0.000864
4181 2O 1dxz 0.000000 -0.000000 0.001568 0.000005 0.000000
4182 2O 1dyz 0.000003 -0.001279 -0.000000 -0.000000 -0.000000
4183 2O 1dx2y2 0.000640 0.000002 0.000000 -0.000000 -0.001496
4184 2O 1dxy -0.000000 -0.000000 0.000005 -0.001568 0.000000
4185 2O 4s -0.000000 -0.000000 0.000000 -0.000005 -0.379922
4186 2O 3pz 0.000000 -0.000000 0.007754 0.000023 0.000000
4187 2O 3px 0.000000 0.000000 -0.000000 0.000002 0.086095
4188 2O 3py -0.000000 -0.000000 0.000023 -0.007754 0.000004
4189 2O 2dz2 -0.005062 -0.000013 -0.000000 0.000001 -0.005127
4190 2O 2dxz -0.000000 0.000000 -0.013023 -0.000039 -0.000000
4191 2O 2dyz -0.000015 0.005845 0.000000 0.000000 0.000000
4192 2O 2dx2y2 -0.002922 -0.000007 0.000000 -0.000001 0.008880
4193 2O 2dxy 0.000000 0.000000 -0.000039 0.013023 -0.000000
4194
4195
4196-------
4197DENSITY
4198-------
4199 0 1 2 3 4 5
4200 0 1.123900 -0.404334 0.133585 0.004061 -0.001664 -0.000000
4201 1 -0.404334 1.324186 -0.507689 -0.004492 0.004325 0.000000
4202 2 0.133585 -0.507689 1.204018 -0.016519 -0.013189 -0.000000
4203 3 0.004061 -0.004492 -0.016519 0.052653 0.017421 0.000000
4204 4 -0.001664 0.004325 -0.013189 0.017421 0.006184 -0.000000
4205 5 -0.000000 0.000000 -0.000000 0.000000 -0.000000 1.154532
4206 6 -0.000210 0.000660 -0.003044 0.002537 -0.000341 0.000000
4207 7 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
4208 8 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.422108
4209 9 0.000677 -0.002111 0.010019 -0.024912 -0.007436 -0.000000
4210 10 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
4211 11 -0.000706 0.002037 -0.009837 0.027804 0.016236 -0.000000
4212 12 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000500
4213 13 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
4214 14 0.001222 -0.003528 0.017038 -0.048158 -0.028122 0.000000
4215 15 -0.000000 0.000000 -0.000000 0.000001 0.000001 -0.000000
4216 16 -0.000312 0.000583 -0.002196 0.007803 0.005108 -0.000000
4217 17 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000326
4218 18 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
4219 19 0.000540 -0.001010 0.003804 -0.013515 -0.008847 0.000000
4220 20 -0.000000 0.000000 -0.000000 0.000001 0.000000 0.000000
4221 21 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.003832
4222 22 0.000759 0.001037 -0.014153 0.027077 0.009281 0.000000
4223 23 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
4224 24 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000002
4225 25 0.000006 -0.000023 0.000104 -0.000187 -0.000068 -0.000000
4226 26 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
4227 27 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003
4228 28 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
4229 29 0.000008 -0.000029 0.000134 -0.000242 -0.000087 -0.000000
4230 30 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
4231 31 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000791
4232 32 -0.000188 0.000852 -0.004881 0.009339 0.003434 -0.000000
4233 33 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
4234 34 0.001895 -0.005593 0.024400 -0.034113 -0.017202 -0.000000
4235 35 -0.003655 0.011685 -0.052971 0.088080 0.026126 0.000000
4236 36 -0.005319 0.013365 -0.048379 0.074644 0.023820 0.000000
4237 37 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000478
4238 38 0.004006 -0.011821 0.052796 -0.088341 -0.028451 0.000000
4239 39 0.000000 -0.000000 0.000001 -0.000002 -0.000001 -0.000000
4240 40 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000179
4241 41 0.002889 -0.007543 0.033318 -0.057613 -0.017389 0.000000
4242 42 0.000000 -0.000000 0.000001 -0.000001 -0.000000 0.000000
4243 43 -0.000013 0.000135 -0.000872 0.001409 0.000536 -0.000000
4244 44 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000121
4245 45 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
4246 46 0.000022 -0.000234 0.001510 -0.002440 -0.000928 0.000000
4247 47 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
4248 48 -0.003014 -0.001777 0.045285 -0.092005 -0.030047 -0.000000
4249 49 0.000914 -0.000733 -0.002321 0.005313 0.001742 0.000000
4250 50 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000418
4251 51 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
4252 52 -0.001582 0.001270 0.004020 -0.009202 -0.003018 -0.000000
4253 53 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
4254 54 0.000282 -0.000837 0.003656 0.008654 0.003783 -0.000000
4255 55 0.000602 -0.001929 0.009172 -0.008777 -0.002281 -0.000000
4256 56 0.000752 -0.000322 -0.006102 0.019099 0.006422 -0.000000
4257 57 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000968
4258 58 -0.001655 0.004662 -0.020978 0.038771 0.013945 -0.000000
4259 59 -0.000000 0.000000 -0.000001 0.000000 -0.000001 0.000000
4260 60 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000935
4261 61 -0.000722 0.002237 -0.008677 0.014792 0.005571 0.000000
4262 62 -0.000000 0.000000 -0.000000 -0.000000 -0.000001 0.000000
4263 63 -0.000028 0.000079 -0.000322 0.000542 0.000212 -0.000000
4264 64 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000071
4265 65 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
4266 66 0.000048 -0.000137 0.000558 -0.000938 -0.000367 0.000000
4267 67 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
4268 68 0.002185 0.000772 -0.033118 0.070823 0.022441 0.000000
4269 69 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000062
4270 70 -0.000487 0.000016 0.007495 -0.017102 -0.005243 -0.000000
4271 71 -0.000000 -0.000000 0.000000 -0.000001 -0.000000 -0.000000
4272 72 -0.000059 0.000103 -0.000031 -0.000171 -0.000079 -0.000000
4273 73 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000016
4274 74 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
4275 75 0.000102 -0.000179 0.000053 0.000296 0.000137 0.000000
4276 76 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
4277 6 7 8 9 10 11
4278 0 -0.000210 0.000000 0.000000 0.000677 -0.000000 -0.000706
4279 1 0.000660 -0.000000 -0.000000 -0.002111 0.000000 0.002037
4280 2 -0.003044 0.000000 0.000000 0.010019 -0.000000 -0.009837
4281 3 0.002537 0.000000 -0.000000 -0.024912 0.000000 0.027804
4282 4 -0.000341 0.000000 0.000000 -0.007436 0.000000 0.016236
4283 5 0.000000 0.000000 -0.422108 -0.000000 0.000000 -0.000000
4284 6 1.155026 -0.000000 -0.000000 -0.423743 0.000000 0.001381
4285 7 -0.000000 1.154532 -0.000000 0.000000 -0.422108 -0.000000
4286 8 -0.000000 -0.000000 1.153503 0.000000 0.000000 0.000000
4287 9 -0.423743 0.000000 0.000000 1.158976 -0.000000 -0.004461
4288 10 0.000000 -0.422108 0.000000 -0.000000 1.153503 0.000000
4289 11 0.001381 -0.000000 0.000000 -0.004461 0.000000 0.718100
4290 12 -0.000000 0.000000 0.001708 0.000000 -0.000000 -0.000000
4291 13 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
4292 14 -0.002393 0.000000 -0.000000 0.007727 -0.000000 0.000474
4293 15 0.000000 -0.000500 0.000000 -0.000000 0.001708 0.000000
4294 16 0.000340 -0.000000 0.000000 -0.000486 0.000000 0.256347
4295 17 -0.000000 -0.000000 0.000652 0.000000 0.000000 -0.000000
4296 18 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
4297 19 -0.000589 -0.000000 -0.000000 0.000842 0.000000 0.001851
4298 20 0.000000 -0.000326 -0.000000 -0.000000 0.000652 0.000000
4299 21 0.000000 0.000000 0.002695 -0.000000 -0.000000 -0.000000
4300 22 -0.002628 0.000000 -0.000000 -0.010036 0.000000 0.021183
4301 23 0.000000 -0.003832 0.000000 0.000000 0.002695 -0.000000
4302 24 -0.000000 0.000000 0.000002 0.000000 -0.000000 0.000000
4303 25 -0.000010 -0.000000 0.000000 0.000031 0.000000 -0.000562
4304 26 -0.000000 0.000001 -0.000000 0.000000 0.000001 0.000000
4305 27 0.000000 0.000000 -0.000003 -0.000000 -0.000000 0.000000
4306 28 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
4307 29 -0.000012 0.000000 0.000000 0.000040 -0.000000 -0.000031
4308 30 -0.000000 0.000003 0.000000 0.000000 0.000004 0.000000
4309 31 0.000000 0.000000 0.000133 -0.000000 -0.000000 -0.000000
4310 32 0.000640 0.000000 0.000000 -0.003699 0.000000 0.011819
4311 33 -0.000000 0.000791 0.000000 0.000000 0.000133 -0.000000
4312 34 -0.004324 0.000000 0.000000 0.013052 -0.000000 -0.003110
4313 35 0.009154 -0.000000 -0.000000 -0.028590 0.000000 0.007361
4314 36 0.009454 -0.000000 -0.000000 -0.020370 0.000000 0.014504
4315 37 -0.000000 0.000000 -0.001516 0.000000 -0.000000 -0.000000
4316 38 -0.008540 0.000000 -0.000000 0.026267 -0.000000 -0.003803
4317 39 -0.000000 0.000478 0.000000 0.000000 -0.001516 -0.000000
4318 40 -0.000000 -0.000000 -0.000239 0.000000 0.000000 -0.000000
4319 41 -0.004058 -0.000000 -0.000000 0.019651 -0.000000 0.013629
4320 42 -0.000000 0.000179 -0.000000 0.000000 -0.000239 -0.000000
4321 43 0.000159 -0.000000 0.000000 -0.000994 0.000000 0.001063
4322 44 -0.000000 -0.000000 -0.000477 0.000000 0.000000 -0.000000
4323 45 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
4324 46 -0.000276 -0.000000 0.000000 0.001722 0.000000 -0.001433
4325 47 -0.000000 0.000121 -0.000000 0.000000 -0.000477 -0.000000
4326 48 0.003666 -0.000000 0.000000 0.051101 -0.000000 -0.030920
4327 49 -0.000939 0.000000 0.000000 -0.004759 0.000000 0.011254
4328 50 0.000000 0.000000 -0.000887 -0.000000 -0.000000 -0.000000
4329 51 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
4330 52 0.001627 -0.000000 -0.000000 0.008243 -0.000000 0.000471
4331 53 0.000000 -0.000418 0.000000 0.000000 -0.000887 -0.000000
4332 54 -0.000632 -0.000000 0.000000 0.002019 0.000000 -0.001080
4333 55 -0.001301 -0.000000 0.000000 0.005850 -0.000000 -0.001852
4334 56 -0.002074 0.000000 0.000000 -0.008709 0.000000 -0.008817
4335 57 -0.000000 -0.000000 -0.003090 0.000000 0.000000 -0.000000
4336 58 0.003048 -0.000000 0.000000 -0.009163 0.000000 0.002901
4337 59 0.000000 0.000968 -0.000000 -0.000000 -0.003090 0.000000
4338 60 -0.000000 -0.000000 -0.001765 0.000000 0.000000 0.000000
4339 61 0.001679 -0.000000 -0.000000 -0.002317 0.000000 0.004773
4340 62 0.000000 0.000935 -0.000000 -0.000000 -0.001765 0.000000
4341 63 0.000054 -0.000000 0.000000 0.000002 -0.000000 0.000203
4342 64 0.000000 0.000000 0.000109 -0.000000 -0.000000 0.000000
4343 65 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
4344 66 -0.000094 0.000000 -0.000000 -0.000004 -0.000000 0.000124
4345 67 -0.000000 -0.000071 0.000000 0.000000 0.000109 -0.000000
4346 68 -0.001934 -0.000000 -0.000000 -0.037499 0.000000 0.006425
4347 69 -0.000000 0.000000 -0.000098 0.000000 -0.000000 0.000000
4348 70 0.000250 0.000000 0.000000 0.008830 0.000000 0.000872
4349 71 0.000000 0.000062 0.000000 0.000000 -0.000098 0.000000
4350 72 -0.000062 0.000000 0.000000 0.000133 0.000000 -0.004548
4351 73 0.000000 -0.000000 0.000352 -0.000000 0.000000 -0.000000
4352 74 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
4353 75 0.000108 0.000000 -0.000000 -0.000230 -0.000000 -0.002046
4354 76 0.000000 -0.000016 -0.000000 -0.000000 0.000352 -0.000000
4355 12 13 14 15 16 17
4356 0 -0.000000 0.000000 0.001222 -0.000000 -0.000312 -0.000000
4357 1 0.000000 -0.000000 -0.003528 0.000000 0.000583 0.000000
4358 2 -0.000000 0.000000 0.017038 -0.000000 -0.002196 -0.000000
4359 3 0.000000 -0.000000 -0.048158 0.000001 0.007803 0.000000
4360 4 -0.000000 0.000000 -0.028122 0.000001 0.005108 -0.000000
4361 5 -0.000500 0.000000 0.000000 -0.000000 -0.000000 -0.000326
4362 6 -0.000000 0.000000 -0.002393 0.000000 0.000340 -0.000000
4363 7 0.000000 0.000000 0.000000 -0.000500 -0.000000 -0.000000
4364 8 0.001708 -0.000000 -0.000000 0.000000 0.000000 0.000652
4365 9 0.000000 -0.000000 0.007727 -0.000000 -0.000486 0.000000
4366 10 -0.000000 -0.000000 -0.000000 0.001708 0.000000 0.000000
4367 11 -0.000000 0.000000 0.000474 0.000000 0.256347 -0.000000
4368 12 0.714935 0.000000 0.000000 -0.000000 0.000000 0.254696
4369 13 0.000000 0.718374 -0.000000 -0.000000 0.000000 0.000000
4370 14 0.000000 -0.000000 0.717552 -0.000000 0.001851 0.000000
4371 15 -0.000000 -0.000000 -0.000000 0.714935 0.000000 0.000000
4372 16 0.000000 0.000000 0.001851 0.000000 0.091600 0.000000
4373 17 0.254696 0.000000 0.000000 0.000000 0.000000 0.090738
4374 18 0.000000 0.257416 -0.000000 0.000000 -0.000000 0.000000
4375 19 0.000000 0.000000 0.254210 -0.000000 0.001110 0.000000
4376 20 -0.000000 -0.000000 -0.000000 0.254696 -0.000000 0.000000
4377 21 -0.015427 0.000000 0.000000 -0.000000 -0.000000 -0.005487
4378 22 0.000000 0.000000 -0.036689 0.000001 0.006481 0.000000
4379 23 0.000000 -0.000000 -0.000000 -0.015427 -0.000000 0.000000
4380 24 0.000378 -0.000000 0.000000 -0.000000 0.000000 0.000134
4381 25 -0.000000 0.000000 0.000197 -0.000000 -0.000194 -0.000000
4382 26 -0.000000 0.000000 0.000000 0.000154 0.000000 -0.000000
4383 27 -0.000488 -0.000000 0.000000 -0.000000 0.000000 -0.000173
4384 28 0.000000 -0.000492 -0.000000 -0.000000 -0.000000 0.000000
4385 29 0.000000 -0.000000 0.000655 0.000000 -0.000001 0.000000
4386 30 0.000000 -0.000000 -0.000000 0.000597 0.000000 0.000000
4387 31 -0.009529 0.000000 0.000000 0.000000 -0.000000 -0.003406
4388 32 -0.000000 0.000000 -0.020472 0.000001 0.003860 -0.000000
4389 33 -0.000000 -0.000000 -0.000000 -0.009529 -0.000000 -0.000000
4390 34 0.000000 -0.000000 0.005387 -0.000000 0.000427 0.000000
4391 35 -0.000000 0.000000 -0.012750 0.000000 -0.001132 -0.000000
4392 36 -0.000000 0.000000 -0.025122 -0.000000 0.002021 -0.000000
4393 37 0.002996 -0.000000 -0.000000 -0.000000 -0.000000 0.001524
4394 38 -0.000000 -0.000000 0.006588 -0.000000 0.002330 -0.000000
4395 39 0.000000 -0.000000 0.000000 0.002996 -0.000000 0.000000
4396 40 0.008085 0.000000 -0.000000 0.000000 -0.000000 0.002994
4397 41 0.000000 -0.000000 -0.023607 -0.000002 0.007294 0.000000
4398 42 -0.000000 -0.000000 -0.000000 0.008085 -0.000000 -0.000000
4399 43 0.000000 -0.000000 -0.001433 0.000000 0.000321 0.000000
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4982 2 -0.000000 -0.008677 -0.000000 -0.000322 0.000000 0.000000
4983 3 0.000000 0.014792 -0.000000 0.000542 -0.000000 -0.000000
4984 4 0.000000 0.005571 -0.000001 0.000212 -0.000000 -0.000000
4985 5 0.000935 0.000000 0.000000 -0.000000 -0.000071 -0.000000
4986 6 -0.000000 0.001679 0.000000 0.000054 0.000000 -0.000000
4987 7 -0.000000 -0.000000 0.000935 -0.000000 0.000000 -0.000000
4988 8 -0.001765 -0.000000 -0.000000 0.000000 0.000109 0.000000
4989 9 0.000000 -0.002317 -0.000000 0.000002 -0.000000 0.000000
4990 10 0.000000 0.000000 -0.001765 -0.000000 -0.000000 0.000000
4991 11 0.000000 0.004773 0.000000 0.000203 0.000000 -0.000000
4992 12 0.001966 -0.000000 0.000000 0.000000 -0.000115 0.000000
4993 13 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000274
4994 14 -0.000000 -0.008267 -0.000000 0.000124 -0.000000 -0.000000
4995 15 -0.000000 -0.000000 0.001966 -0.000000 -0.000000 0.000000
4996 16 0.000000 0.001230 0.000000 0.000053 0.000000 -0.000000
4997 17 0.001303 -0.000000 -0.000000 0.000000 -0.000087 0.000000
4998 18 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000098
4999 19 -0.000000 -0.002130 -0.000000 0.000079 -0.000000 -0.000000
5000 20 0.000000 -0.000000 0.001303 -0.000000 -0.000000 0.000000
5001 21 0.001941 -0.000000 -0.000000 -0.000000 -0.000150 -0.000000
5002 22 -0.000000 0.006929 -0.000000 0.000249 0.000000 0.000000
5003 23 0.000000 -0.000000 0.001941 -0.000000 -0.000000 -0.000000
5004 24 -0.000045 0.000000 -0.000000 0.000000 0.000003 0.000000
5005 25 -0.000000 -0.000038 -0.000000 -0.000002 0.000000 0.000000
5006 26 -0.000000 0.000000 -0.000018 0.000000 0.000000 0.000000
5007 27 0.000058 -0.000000 -0.000000 -0.000000 -0.000004 -0.000000
5008 28 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
5009 29 -0.000000 -0.000050 -0.000000 -0.000002 0.000000 -0.000000
5010 30 0.000000 0.000000 -0.000071 0.000000 -0.000000 0.000000
5011 31 -0.002910 0.000000 0.000000 0.000000 0.000223 0.000000
5012 32 0.000000 0.003118 -0.000000 0.000114 -0.000000 -0.000000
5013 33 -0.000000 0.000000 -0.002910 -0.000000 0.000000 -0.000000
5014 34 0.000000 0.037989 0.000001 0.002356 -0.000000 0.000000
5015 35 -0.000000 -0.068817 -0.000002 -0.005169 0.000000 0.000000
5016 36 0.000000 0.007716 -0.000001 0.000355 -0.000000 -0.000000
5017 37 0.114949 -0.000000 0.000000 -0.000000 -0.008808 -0.000000
5018 38 0.000000 -0.079654 -0.000004 -0.005082 -0.000000 -0.000000
5019 39 0.000000 -0.000004 0.114949 -0.000000 -0.000000 0.000000
5020 40 0.028535 0.000000 0.000000 0.000000 -0.002186 -0.000000
5021 41 -0.000000 -0.016083 -0.000000 -0.000571 0.000000 0.000000
5022 42 -0.000000 -0.000001 0.028535 -0.000000 0.000000 0.000000
5023 43 -0.000000 0.004131 0.000000 0.000314 -0.000000 -0.000000
5024 44 0.016738 -0.000000 0.000000 -0.000000 -0.001283 -0.000000
5025 45 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
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5027 47 0.000000 -0.000001 0.016738 -0.000000 -0.000000 0.000000
5028 48 -0.000000 -0.024739 0.000003 -0.000879 0.000000 0.000000
5029 49 0.000000 0.001262 -0.000000 -0.000007 -0.000000 -0.000000
5030 50 -0.007629 0.000000 -0.000000 0.000000 0.000583 0.000000
5031 51 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000004
5032 52 -0.000000 -0.002186 0.000001 0.000019 0.000000 -0.000000
5033 53 -0.000000 0.000000 -0.007629 0.000000 0.000000 -0.000000
5034 54 -0.000000 0.017561 0.000000 -0.000627 0.000000 -0.000000
5035 55 -0.000000 0.054752 0.000001 -0.001358 0.000000 0.000000
5036 56 -0.000000 0.075912 0.000001 0.001170 -0.000000 0.000000
5037 57 0.211991 -0.000000 0.000000 -0.000000 -0.016245 -0.000000
5038 58 -0.000000 0.142455 -0.000002 0.007527 0.000000 0.000000
5039 59 0.000000 -0.000002 0.211991 0.000000 -0.000000 0.000000
5040 60 0.151912 -0.000000 0.000000 -0.000000 -0.011640 -0.000000
5041 61 -0.000000 0.066932 -0.000002 0.003243 0.000000 0.000000
5042 62 0.000000 -0.000002 0.151912 0.000000 -0.000000 0.000000
5043 63 -0.000000 0.003243 0.000000 0.000210 0.000000 0.000000
5044 64 -0.011640 0.000000 -0.000000 0.000000 0.000892 0.000000
5045 65 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5046 66 0.000000 -0.005617 0.000000 -0.000363 -0.000000 0.000000
5047 67 -0.000000 0.000000 -0.011640 -0.000000 0.000000 -0.000000
5048 68 0.000000 0.025919 -0.000002 0.000983 -0.000000 -0.000000
5049 69 0.023552 -0.000000 -0.000000 -0.000000 -0.001804 -0.000000
5050 70 -0.000000 0.000491 0.000000 0.000002 0.000000 0.000000
5051 71 0.000000 -0.000001 0.023552 -0.000000 -0.000000 0.000000
5052 72 -0.000000 -0.000072 0.000000 -0.000052 0.000000 0.000000
5053 73 -0.017913 0.000000 -0.000000 0.000000 0.001373 0.000000
5054 74 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000002
5055 75 0.000000 0.000125 0.000001 0.000086 -0.000000 0.000000
5056 76 -0.000000 0.000000 -0.017913 0.000000 0.000000 -0.000000
5057 66 67 68 69 70 71
5058 0 0.000048 0.000000 0.002185 -0.000000 -0.000487 -0.000000
5059 1 -0.000137 -0.000000 0.000772 0.000000 0.000016 -0.000000
5060 2 0.000558 0.000000 -0.033118 -0.000000 0.007495 0.000000
5061 3 -0.000938 -0.000000 0.070823 0.000000 -0.017102 -0.000001
5062 4 -0.000367 0.000000 0.022441 0.000000 -0.005243 -0.000000
5063 5 0.000000 -0.000000 0.000000 0.000062 -0.000000 -0.000000
5064 6 -0.000094 -0.000000 -0.001934 -0.000000 0.000250 0.000000
5065 7 0.000000 -0.000071 -0.000000 0.000000 0.000000 0.000062
5066 8 -0.000000 0.000000 -0.000000 -0.000098 0.000000 0.000000
5067 9 -0.000004 0.000000 -0.037499 0.000000 0.008830 0.000000
5068 10 -0.000000 0.000109 0.000000 -0.000000 0.000000 -0.000098
5069 11 0.000124 -0.000000 0.006425 0.000000 0.000872 0.000000
5070 12 -0.000000 0.000000 -0.000000 0.013366 0.000000 -0.000000
5071 13 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
5072 14 0.000059 0.000000 -0.011129 -0.000000 -0.001509 0.000000
5073 15 0.000000 -0.000115 0.000004 0.000000 -0.000001 0.013366
5074 16 0.000079 0.000000 -0.000618 0.000000 0.001044 0.000000
5075 17 -0.000000 0.000000 -0.000000 0.004855 0.000000 -0.000000
5076 18 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
5077 19 -0.000038 -0.000000 0.001070 -0.000000 -0.001808 0.000000
5078 20 0.000000 -0.000087 0.000002 0.000000 -0.000000 0.004855
5079 21 0.000000 0.000000 0.000000 0.000019 -0.000000 -0.000000
5080 22 -0.000431 -0.000000 0.035093 -0.000000 -0.008456 -0.000000
5081 23 0.000000 -0.000150 -0.000000 0.000000 0.000000 0.000019
5082 24 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
5083 25 0.000002 0.000000 -0.000227 -0.000000 0.000055 0.000000
5084 26 -0.000000 0.000001 0.000000 -0.000000 -0.000000 -0.000000
5085 27 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
5086 28 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
5087 29 0.000003 0.000000 -0.000293 0.000000 0.000071 0.000000
5088 30 -0.000000 0.000005 0.000000 0.000000 -0.000000 -0.000000
5089 31 -0.000000 -0.000000 0.000000 -0.000625 -0.000000 0.000000
5090 32 -0.000198 0.000000 0.011444 0.000000 -0.002595 -0.000000
5091 33 -0.000000 0.000223 -0.000000 -0.000000 0.000000 -0.000625
5092 34 -0.004080 -0.000000 -0.069480 -0.000000 0.022926 0.000001
5093 35 0.008954 0.000000 0.118916 0.000000 -0.036961 -0.000001
5094 36 -0.000615 -0.000000 0.103957 0.000000 -0.027582 -0.000001
5095 37 0.000000 -0.000000 0.000000 0.017849 -0.000000 0.000000
5096 38 0.008803 0.000001 -0.129799 0.000000 0.028794 0.000001
5097 39 0.000001 -0.008808 -0.000004 0.000000 0.000000 0.017849
5098 40 -0.000000 -0.000000 0.000000 0.004565 -0.000000 0.000000
5099 41 0.000990 0.000000 -0.086330 -0.000000 0.021496 0.000001
5100 42 0.000000 -0.002186 -0.000002 -0.000000 0.000000 0.004565
5101 43 -0.000544 -0.000000 0.002044 -0.000000 -0.000296 -0.000000
5102 44 0.000000 -0.000000 0.000000 0.002520 -0.000000 0.000000
5103 45 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
5104 46 0.000942 0.000000 -0.003541 0.000000 0.000512 -0.000000
5105 47 0.000000 -0.001283 -0.000001 -0.000000 0.000000 0.002520
5106 48 0.001522 -0.000000 -0.128296 -0.000000 0.031291 0.000002
5107 49 0.000019 0.000000 0.007310 0.000000 -0.001660 -0.000000
5108 50 -0.000000 0.000000 -0.000000 -0.001754 0.000000 -0.000000
5109 51 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
5110 52 -0.000029 -0.000000 -0.012662 -0.000000 0.002875 0.000000
5111 53 -0.000000 0.000583 -0.000000 -0.000000 0.000000 -0.001754
5112 54 0.001087 0.000000 0.028284 -0.000000 0.001828 -0.000000
5113 55 0.002352 0.000000 -0.001099 -0.000000 0.013677 0.000000
5114 56 -0.002026 -0.000000 0.040307 -0.000000 0.002325 -0.000000
5115 57 0.000000 -0.000000 0.000000 0.032633 -0.000000 0.000000
5116 58 -0.013037 -0.000000 0.066487 -0.000000 -0.003195 -0.000001
5117 59 0.000000 -0.016245 -0.000002 -0.000000 -0.000000 0.032633
5118 60 0.000000 -0.000000 0.000000 0.023552 -0.000000 0.000000
5119 61 -0.005617 0.000000 0.025919 -0.000000 0.000491 -0.000001
5120 62 0.000000 -0.011640 -0.000002 -0.000000 0.000000 0.023552
5121 63 -0.000363 -0.000000 0.000983 -0.000000 0.000002 -0.000000
5122 64 -0.000000 0.000000 -0.000000 -0.001804 0.000000 -0.000000
5123 65 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
5124 66 0.000629 -0.000000 -0.001703 0.000000 -0.000003 0.000000
5125 67 -0.000000 0.000892 0.000000 0.000000 0.000000 -0.001804
5126 68 -0.001703 0.000000 0.102552 0.000000 -0.024486 -0.000001
5127 69 0.000000 0.000000 0.000000 0.003890 -0.000000 0.000000
5128 70 -0.000003 0.000000 -0.024486 -0.000000 0.006799 0.000000
5129 71 0.000000 -0.001804 -0.000001 0.000000 0.000000 0.003890
5130 72 0.000086 0.000000 -0.000172 -0.000000 0.000125 0.000000
5131 73 -0.000000 0.000000 -0.000000 -0.002757 0.000000 -0.000000
5132 74 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
5133 75 -0.000151 -0.000000 0.000298 0.000000 -0.000217 0.000000
5134 76 -0.000000 0.001373 0.000000 -0.000000 -0.000000 -0.002757
5135 72 73 74 75 76
5136 0 -0.000059 0.000000 -0.000000 0.000102 -0.000000
5137 1 0.000103 -0.000000 0.000000 -0.000179 0.000000
5138 2 -0.000031 0.000000 -0.000000 0.000053 -0.000000
5139 3 -0.000171 -0.000000 0.000000 0.000296 0.000000
5140 4 -0.000079 -0.000000 -0.000000 0.000137 0.000000
5141 5 -0.000000 -0.000016 -0.000000 0.000000 0.000000
5142 6 -0.000062 0.000000 0.000000 0.000108 0.000000
5143 7 0.000000 -0.000000 -0.000000 0.000000 -0.000016
5144 8 0.000000 0.000352 -0.000000 -0.000000 -0.000000
5145 9 0.000133 -0.000000 -0.000000 -0.000230 -0.000000
5146 10 0.000000 0.000000 0.000000 -0.000000 0.000352
5147 11 -0.004548 -0.000000 0.000000 -0.002046 -0.000000
5148 12 0.000000 0.000890 -0.000000 0.000000 -0.000000
5149 13 -0.000000 0.000000 -0.005729 -0.000000 -0.000000
5150 14 -0.002046 0.000000 0.000000 -0.002186 -0.000000
5151 15 0.000000 0.000000 0.000000 -0.000000 0.000890
5152 16 -0.001619 -0.000000 0.000000 -0.000752 -0.000000
5153 17 0.000000 0.000246 -0.000000 0.000000 -0.000000
5154 18 -0.000000 0.000000 -0.002053 -0.000000 -0.000000
5155 19 -0.000752 0.000000 0.000000 -0.000751 -0.000000
5156 20 0.000000 0.000000 0.000000 -0.000000 0.000246
5157 21 -0.000000 -0.000253 -0.000000 -0.000000 0.000000
5158 22 -0.000103 0.000000 0.000000 0.000178 0.000000
5159 23 -0.000000 -0.000000 -0.000000 0.000000 -0.000253
5160 24 -0.000000 0.000006 0.000000 -0.000000 0.000000
5161 25 0.000004 0.000000 -0.000000 -0.000000 0.000000
5162 26 0.000000 0.000000 -0.000000 -0.000000 0.000002
5163 27 -0.000000 -0.000008 0.000000 -0.000000 0.000000
5164 28 0.000000 -0.000000 0.000004 0.000000 0.000000
5165 29 -0.000001 0.000000 0.000000 -0.000004 -0.000000
5166 30 0.000000 -0.000000 0.000000 -0.000000 0.000009
5167 31 -0.000000 0.000328 0.000000 -0.000000 -0.000000
5168 32 -0.000042 -0.000000 -0.000000 0.000073 0.000000
5169 33 -0.000000 0.000000 -0.000000 -0.000000 0.000328
5170 34 0.001455 -0.000000 -0.000000 -0.002521 -0.000000
5171 35 0.001190 0.000000 0.000000 -0.002060 0.000000
5172 36 -0.000492 -0.000000 0.000000 0.000852 0.000000
5173 37 -0.000000 -0.013552 -0.000000 0.000000 -0.000000
5174 38 0.001618 -0.000000 -0.000000 -0.002803 0.000000
5175 39 0.000000 -0.000000 0.000000 0.000001 -0.013552
5176 40 -0.000000 -0.003353 -0.000000 0.000000 -0.000000
5177 41 0.000111 0.000000 -0.000000 -0.000191 -0.000000
5178 42 0.000000 0.000000 0.000000 0.000000 -0.003353
5179 43 -0.000115 0.000000 0.000000 0.000196 0.000000
5180 44 -0.000000 -0.001980 -0.000000 0.000000 -0.000000
5181 45 -0.000000 -0.000000 -0.000002 -0.000000 -0.000000
5182 46 0.000196 -0.000000 0.000000 -0.000342 0.000000
5183 47 0.000000 -0.000000 -0.000000 0.000000 -0.001980
5184 48 0.000294 0.000000 0.000000 -0.000510 -0.000001
5185 49 -0.000028 -0.000000 -0.000000 -0.000111 0.000000
5186 50 -0.000000 0.000850 0.000000 -0.000000 0.000000
5187 51 0.000000 0.000000 -0.000092 0.000000 -0.000000
5188 52 -0.000111 0.000000 -0.000000 0.000100 -0.000000
5189 53 -0.000000 0.000000 -0.000000 -0.000000 0.000850
5190 54 0.002193 0.000000 -0.000000 -0.003799 -0.000000
5191 55 0.003662 0.000000 -0.000000 -0.006343 -0.000000
5192 56 0.002232 0.000000 0.000000 -0.003866 -0.000000
5193 57 -0.000000 -0.025017 -0.000001 0.000000 -0.000000
5194 58 -0.000764 0.000000 0.000000 0.001323 0.000001
5195 59 0.000000 0.000000 0.000000 0.000001 -0.025017
5196 60 -0.000000 -0.017913 -0.000000 0.000000 -0.000000
5197 61 -0.000072 0.000000 0.000000 0.000125 0.000000
5198 62 0.000000 -0.000000 0.000000 0.000001 -0.017913
5199 63 -0.000052 0.000000 -0.000000 0.000086 0.000000
5200 64 0.000000 0.001373 0.000000 -0.000000 0.000000
5201 65 0.000000 0.000000 -0.000002 0.000000 -0.000000
5202 66 0.000086 -0.000000 -0.000000 -0.000151 -0.000000
5203 67 0.000000 0.000000 -0.000000 -0.000000 0.001373
5204 68 -0.000172 -0.000000 -0.000000 0.000298 0.000000
5205 69 -0.000000 -0.002757 -0.000000 0.000000 -0.000000
5206 70 0.000125 0.000000 0.000000 -0.000217 -0.000000
5207 71 0.000000 -0.000000 0.000000 0.000000 -0.002757
5208 72 0.000082 0.000000 0.000000 -0.000062 -0.000000
5209 73 0.000000 0.002114 0.000000 -0.000000 0.000000
5210 74 0.000000 0.000000 0.000046 0.000000 -0.000000
5211 75 -0.000062 -0.000000 0.000000 0.000154 -0.000000
5212 76 -0.000000 0.000000 -0.000000 -0.000000 0.002114
5213
5214
5215------------
5216SPIN DENSITY
5217------------
5218 0 1 2 3 4 5
5219 0 1.123134 -0.402189 0.123434 0.024208 0.009139 -0.000000
5220 1 -0.402189 1.318176 -0.479246 -0.060949 -0.025949 0.000000
5221 2 0.123434 -0.479246 1.069415 0.250653 0.130078 -0.000000
5222 3 0.024208 -0.060949 0.250653 -0.477652 -0.266949 0.000000
5223 4 0.009139 -0.025949 0.130078 -0.266949 -0.146306 -0.000000
5224 5 -0.000000 0.000000 -0.000000 0.000000 -0.000000 1.152220
5225 6 -0.000929 0.002675 -0.012576 0.021457 0.009804 -0.000000
5226 7 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
5227 8 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.414941
5228 9 0.002894 -0.008323 0.039419 -0.083266 -0.038728 0.000000
5229 10 -0.000000 0.000000 -0.000000 0.000001 0.000000 0.000000
5230 11 -0.001294 0.003687 -0.017645 0.043302 0.024547 -0.000000
5231 12 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001081
5232 13 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
5233 14 0.002242 -0.006386 0.030561 -0.075001 -0.042516 0.000000
5234 15 -0.000000 0.000000 -0.000000 0.000002 0.000001 -0.000000
5235 16 -0.000392 0.000808 -0.003262 0.009917 0.006242 -0.000000
5236 17 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000042
5237 18 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
5238 19 0.000680 -0.001400 0.005649 -0.017177 -0.010811 0.000000
5239 20 -0.000000 0.000000 -0.000000 0.000001 0.000000 0.000000
5240 21 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.022350
5241 22 -0.005014 0.017214 -0.090707 0.179028 0.090763 -0.000000
5242 23 0.000000 -0.000000 0.000000 -0.000002 -0.000000 -0.000000
5243 24 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000019
5244 25 0.000016 -0.000050 0.000233 -0.000444 -0.000205 -0.000000
5245 26 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
5246 27 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000024
5247 28 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
5248 29 0.000021 -0.000064 0.000301 -0.000574 -0.000265 -0.000000
5249 30 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
5250 31 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.020203
5251 32 -0.001936 0.005751 -0.028065 0.055356 0.028110 -0.000000
5252 33 0.000000 -0.000000 0.000000 -0.000001 0.000000 0.000000
5253 34 0.003657 -0.010530 0.047766 -0.080492 -0.042073 0.000000
5254 35 -0.007845 0.023427 -0.108536 0.198368 0.085267 0.000000
5255 36 -0.010279 0.027263 -0.114151 0.205193 0.093825 -0.000000
5256 37 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.010964
5257 38 0.007366 -0.021235 0.097347 -0.176770 -0.075870 0.000000
5258 39 0.000000 -0.000001 0.000003 -0.000006 -0.000003 -0.000000
5259 40 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.012625
5260 41 0.005146 -0.013868 0.063248 -0.117021 -0.049246 0.000000
5261 42 0.000000 -0.000000 0.000002 -0.000005 -0.000002 0.000000
5262 43 -0.000160 0.000548 -0.002823 0.005281 0.002613 -0.000000
5263 44 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.001350
5264 45 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
5265 46 0.000277 -0.000948 0.004890 -0.009148 -0.004525 0.000000
5266 47 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
5267 48 -0.004270 0.001742 0.028630 -0.058946 -0.012320 0.000000
5268 49 0.000628 0.000066 -0.006103 0.012819 0.005767 0.000000
5269 50 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.005348
5270 51 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
5271 52 -0.001088 -0.000114 0.010571 -0.022203 -0.009989 -0.000000
5272 53 -0.000000 0.000000 -0.000000 0.000001 0.000000 -0.000000
5273 54 0.000618 -0.001777 0.008107 -0.000180 -0.000954 -0.000000
5274 55 0.001445 -0.004291 0.020353 -0.030969 -0.014182 -0.000000
5275 56 0.000902 -0.000742 -0.004113 0.015151 0.004305 0.000000
5276 57 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.010919
5277 58 -0.003094 0.008694 -0.040055 0.076636 0.034250 -0.000000
5278 59 -0.000000 0.000000 -0.000002 0.000003 0.000001 0.000000
5279 60 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.009609
5280 61 -0.001518 0.004468 -0.019233 0.035746 0.016807 0.000000
5281 62 -0.000000 0.000000 -0.000001 0.000002 0.000000 0.000000
5282 63 -0.000039 0.000109 -0.000464 0.000824 0.000363 -0.000000
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6150 73 -0.000000 -0.000000 -0.000000 -0.002737 0.000000 -0.000000
6151 74 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
6152 75 -0.000148 -0.000000 0.000223 0.000000 -0.000212 0.000000
6153 76 -0.000000 0.001381 0.000000 -0.000000 -0.000000 -0.002737
6154 72 73 74 75 76
6155 0 0.000002 -0.000000 -0.000000 -0.000003 -0.000000
6156 1 -0.000067 0.000000 0.000000 0.000117 0.000000
6157 2 0.000776 -0.000000 -0.000000 -0.001344 -0.000000
6158 3 -0.001772 0.000000 0.000000 0.003069 0.000000
6159 4 -0.000938 -0.000000 0.000000 0.001625 0.000000
6160 5 -0.000000 -0.000197 0.000000 0.000000 0.000000
6161 6 -0.000005 -0.000000 -0.000000 0.000009 -0.000000
6162 7 -0.000000 -0.000000 -0.000000 0.000000 -0.000197
6163 8 0.000000 0.000914 -0.000000 -0.000000 -0.000000
6164 9 -0.000043 0.000000 0.000000 0.000075 -0.000000
6165 10 0.000000 0.000000 0.000000 -0.000000 0.000914
6166 11 -0.004501 -0.000000 0.000000 -0.002127 -0.000000
6167 12 0.000000 0.001014 -0.000000 0.000000 -0.000000
6168 13 -0.000000 0.000000 -0.005729 -0.000000 -0.000000
6169 14 -0.002127 0.000000 0.000000 -0.002046 -0.000000
6170 15 0.000000 0.000000 0.000000 -0.000000 0.001014
6171 16 -0.001613 -0.000000 0.000000 -0.000763 -0.000000
6172 17 0.000000 0.000268 -0.000000 0.000000 -0.000000
6173 18 -0.000000 0.000000 -0.002053 -0.000000 -0.000000
6174 19 -0.000763 0.000000 0.000000 -0.000732 -0.000000
6175 20 0.000000 0.000000 0.000000 -0.000000 0.000268
6176 21 -0.000000 -0.001704 0.000000 0.000000 0.000000
6177 22 0.000356 -0.000000 -0.000000 -0.000617 0.000000
6178 23 -0.000000 0.000000 -0.000000 0.000000 -0.001704
6179 24 -0.000000 0.000007 -0.000000 -0.000000 -0.000000
6180 25 0.000003 0.000000 -0.000000 0.000001 0.000000
6181 26 0.000000 -0.000000 -0.000000 -0.000000 0.000003
6182 27 -0.000000 -0.000009 0.000000 -0.000000 -0.000000
6183 28 0.000000 -0.000000 0.000004 0.000000 0.000000
6184 29 -0.000002 0.000000 0.000000 -0.000002 -0.000000
6185 30 0.000000 0.000000 0.000000 -0.000000 0.000011
6186 31 -0.000000 -0.001317 0.000000 0.000000 -0.000000
6187 32 0.000097 -0.000000 -0.000000 -0.000167 0.000000
6188 33 -0.000000 0.000000 -0.000000 0.000000 -0.001317
6189 34 0.001315 0.000000 0.000000 -0.002278 -0.000000
6190 35 0.001523 0.000000 -0.000000 -0.002637 0.000000
6191 36 -0.000098 -0.000000 -0.000000 0.000169 0.000000
6192 37 -0.000000 -0.014448 -0.000000 0.000000 -0.000000
6193 38 0.001351 -0.000000 0.000000 -0.002340 0.000000
6194 39 -0.000000 0.000000 -0.000000 0.000001 -0.014448
6195 40 -0.000000 -0.004356 0.000000 0.000000 -0.000000
6196 41 -0.000069 0.000000 0.000000 0.000119 -0.000000
6197 42 -0.000000 0.000000 -0.000000 0.000000 -0.004356
6198 43 -0.000104 -0.000000 0.000000 0.000176 0.000000
6199 44 -0.000000 -0.001884 -0.000000 0.000000 -0.000000
6200 45 -0.000000 -0.000000 -0.000002 -0.000000 -0.000000
6201 46 0.000176 0.000000 0.000000 -0.000307 0.000000
6202 47 0.000000 -0.000000 0.000000 0.000000 -0.001884
6203 48 0.000394 0.000000 -0.000000 -0.000683 -0.000001
6204 49 -0.000005 -0.000000 -0.000000 -0.000150 0.000000
6205 50 0.000000 0.001302 -0.000000 -0.000000 0.000000
6206 51 0.000000 0.000000 -0.000092 0.000000 0.000000
6207 52 -0.000150 0.000000 -0.000000 0.000168 -0.000000
6208 53 0.000000 -0.000000 -0.000000 -0.000000 0.001302
6209 54 0.002166 0.000000 0.000000 -0.003752 -0.000000
6210 55 0.003595 0.000000 0.000000 -0.006227 -0.000000
6211 56 0.002220 0.000000 0.000000 -0.003846 -0.000000
6212 57 -0.000000 -0.024237 -0.000001 0.000000 -0.000000
6213 58 -0.000650 0.000000 -0.000000 0.001125 0.000001
6214 59 0.000000 -0.000000 0.000000 0.000001 -0.024237
6215 60 -0.000000 -0.017233 -0.000001 0.000000 -0.000000
6216 61 -0.000009 0.000000 -0.000000 0.000016 0.000000
6217 62 0.000000 -0.000000 0.000000 0.000001 -0.017233
6218 63 -0.000051 0.000000 -0.000000 0.000084 0.000000
6219 64 0.000000 0.001381 0.000000 -0.000000 0.000000
6220 65 0.000000 0.000000 -0.000002 0.000000 -0.000000
6221 66 0.000084 -0.000000 -0.000000 -0.000148 -0.000000
6222 67 0.000000 -0.000000 -0.000000 -0.000000 0.001381
6223 68 -0.000129 -0.000000 -0.000000 0.000223 0.000000
6224 69 -0.000000 -0.002737 -0.000000 0.000000 -0.000000
6225 70 0.000122 0.000000 0.000000 -0.000212 -0.000000
6226 71 0.000000 -0.000000 0.000000 0.000000 -0.002737
6227 72 0.000077 0.000000 0.000000 -0.000054 -0.000000
6228 73 0.000000 0.002100 0.000000 -0.000000 0.000000
6229 74 0.000000 0.000000 0.000046 -0.000000 -0.000000
6230 75 -0.000054 -0.000000 -0.000000 0.000139 -0.000000
6231 76 -0.000000 0.000000 -0.000000 -0.000000 0.002100
6232
6233
6234
6235 ********************************
6236 * MULLIKEN POPULATION ANALYSIS *
6237 ********************************
6238
6239--------------------------------------------
6240MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS
6241--------------------------------------------
6242 0 Zn: 0.133853 1.489032
6243 1 C : 0.677293 0.417008
6244 2 O : -0.811146 0.093960
6245Sum of atomic charges : -0.0000000
6246Sum of atomic spin populations: 2.0000000
6247
6248---------------------------------------------
6249MULLIKEN ORBITAL CHARGES AND SPIN POPULAITONS
6250---------------------------------------------
6251The uncorrected charge+spin densities=density diagonals are given in parenthesis)
6252 0: 0Zn 1s 1.999943 0.000009 ( 2.248309 0.000510)
6253 1: 0Zn 2s 1.999786 0.000039 ( 2.652379 0.004007)
6254 2: 0Zn 3s 1.995413 0.001154 ( 2.497772 0.089736)
6255 3: 0Zn 4s 0.583284 0.372045 ( 0.458841 0.353536)
6256 4: 0Zn 5s 0.258831 0.195049 ( 0.114028 0.101660)
6257 5: 0Zn 1pz 1.999624 0.000033 ( 2.310606 0.001541)
6258 6: 0Zn 1px 1.999521 0.000010 ( 2.310501 0.000450)
6259 7: 0Zn 1py 1.999624 0.000033 ( 2.310606 0.001541)
6260 8: 0Zn 2pz 1.999240 0.000208 ( 2.321815 0.014809)
6261 9: 0Zn 2px 2.000101 0.000096 ( 2.322233 0.004281)
6262 10: 0Zn 2py 1.999240 0.000208 ( 2.321815 0.014809)
6263 11: 0Zn 1dz2 1.624479 0.000286 ( 1.436502 0.000302)
6264 12: 0Zn 1dxz 1.618522 0.000645 ( 1.430592 0.000721)
6265 13: 0Zn 1dyz 1.625354 0.000000 ( 1.436747 0.000000)
6266 14: 0Zn 1dx2y2 1.622730 0.000857 ( 1.436011 0.000906)
6267 15: 0Zn 1dxy 1.618522 0.000645 ( 1.430592 0.000721)
6268 16: 0Zn 2dz2 0.372975 -0.000034 ( 0.183205 0.000006)
6269 17: 0Zn 2dxz 0.373020 -0.000167 ( 0.181500 0.000023)
6270 18: 0Zn 2dyz 0.373577 -0.000000 ( 0.184481 0.000000)
6271 19: 0Zn 2dx2y2 0.371771 -0.000102 ( 0.180654 0.000017)
6272 20: 0Zn 2dxy 0.373020 -0.000167 ( 0.181500 0.000023)
6273 21: 0Zn 3pz 0.194771 0.192887 ( 0.099620 0.098873)
6274 22: 0Zn 3px 0.169434 0.058800 ( 0.057555 0.029026)
6275 23: 0Zn 3py 0.194771 0.192887 ( 0.099620 0.098873)
6276 24: 0Zn 1f0 0.000001 0.000000 ( 0.000001 0.000000)
6277 25: 0Zn 1f+1 0.000005 0.000000 ( 0.000002 0.000000)
6278 26: 0Zn 1f-1 0.000000 0.000000 ( 0.000000 0.000000)
6279 27: 0Zn 1f+2 0.000001 0.000001 ( 0.000001 0.000000)
6280 28: 0Zn 1f-2 0.000001 0.000000 ( 0.000001 0.000000)
6281 29: 0Zn 1f+3 0.000009 0.000000 ( 0.000003 0.000000)
6282 30: 0Zn 1f-3 0.000002 0.000001 ( 0.000001 0.000000)
6283 31: 0Zn 4pz 0.227161 0.228875 ( 0.127443 0.127078)
6284 32: 0Zn 4px 0.044251 0.015858 ( 0.006602 0.002662)
6285 33: 0Zn 4py 0.227161 0.228875 ( 0.127443 0.127078)
6286 34: 1C 1s 1.990884 0.000122 ( 2.115414 0.002704)
6287 35: 1C 2s 1.041377 0.014749 ( 0.704658 0.015291)
6288 36: 1C 3s 0.461460 0.002818 ( 0.255447 0.021425)
6289 37: 1C 1pz 0.375655 0.057776 ( 0.211712 0.037746)
6290 38: 1C 1px 0.824420 0.010581 ( 0.504769 0.009830)
6291 39: 1C 1py 0.375655 0.057776 ( 0.211712 0.037746)
6292 40: 1C 2pz 0.178374 0.090346 ( 0.058154 0.047267)
6293 41: 1C 2px 0.257720 -0.008366 ( 0.155531 0.004437)
6294 42: 1C 2py 0.178374 0.090346 ( 0.058154 0.047267)
6295 43: 1C 1dz2 0.006122 0.000114 ( 0.001062 0.000019)
6296 44: 1C 1dxz 0.025665 0.002984 ( 0.004172 0.000436)
6297 45: 1C 1dyz 0.000002 0.000000 ( 0.000000 0.000000)
6298 46: 1C 1dx2y2 0.018362 0.000342 ( 0.003185 0.000057)
6299 47: 1C 1dxy 0.025665 0.002984 ( 0.004172 0.000436)
6300 48: 1C 4s -0.510518 -0.004201 ( 0.330634 0.001374)
6301 49: 1C 2dz2 -0.002024 0.001044 ( 0.001677 0.000071)
6302 50: 1C 2dxz 0.041349 0.047230 ( 0.013090 0.009586)
6303 51: 1C 2dyz 0.001109 0.000000 ( 0.000370 0.000000)
6304 52: 1C 2dx2y2 -0.008292 0.003132 ( 0.004290 0.000212)
6305 53: 1C 2dxy 0.041349 0.047230 ( 0.013090 0.009586)
6306 54: 2O 1s 1.990523 0.000005 ( 2.142827 0.000098)
6307 55: 2O 2s 1.106447 0.000410 ( 0.752050 0.000619)
6308 56: 2O 3s 0.755835 -0.000114 ( 0.433941 0.000020)
6309 57: 2O 1pz 0.897142 0.035172 ( 0.620670 0.028552)
6310 58: 2O 1px 0.957600 0.002121 ( 0.628242 0.001802)
6311 59: 2O 1py 0.897142 0.035172 ( 0.620670 0.028552)
6312 60: 2O 2pz 0.654942 0.012244 ( 0.325517 0.021693)
6313 61: 2O 2px 0.387863 -0.000692 ( 0.134417 0.000552)
6314 62: 2O 2py 0.654942 0.012244 ( 0.325517 0.021693)
6315 63: 2O 1dz2 0.002299 0.000000 ( 0.000420 0.000000)
6316 64: 2O 1dxz 0.006746 0.000092 ( 0.001787 0.000003)
6317 65: 2O 1dyz -0.000000 0.000000 ( 0.000000 0.000000)
6318 66: 2O 1dx2y2 0.006898 0.000001 ( 0.001259 0.000000)
6319 67: 2O 1dxy 0.006746 0.000092 ( 0.001787 0.000003)
6320 68: 2O 4s 0.250771 0.000405 ( 0.205359 0.000254)
6321 69: 2O 3pz 0.054175 -0.000741 ( 0.007798 0.000017)
6322 70: 2O 3px 0.087295 -0.000076 ( 0.013600 0.000001)
6323 71: 2O 3py 0.054175 -0.000741 ( 0.007798 0.000017)
6324 72: 2O 2dz2 -0.000249 0.000052 ( 0.000167 0.000003)
6325 73: 2O 2dxz 0.020278 -0.000919 ( 0.004237 0.000009)
6326 74: 2O 2dyz -0.000043 0.000000 ( 0.000091 0.000000)
6327 75: 2O 2dx2y2 -0.000660 0.000155 ( 0.000317 0.000010)
6328 76: 2O 2dxy 0.020278 -0.000919 ( 0.004237 0.000009)
6329Sum of orbital charges : 44.0000000
6330Sum of orbital spin populations: 2.0000000
6331
6332-----------------------------------------------------
6333MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
6334-----------------------------------------------------
6335CHARGE
6336 0 Zns : 6.837257 s : 6.837257
6337 pz : 4.420796 p : 13.054899
6338 px : 4.213307
6339 py : 4.420796
6340 dz2 : 1.997454 d : 9.973972
6341 dxz : 1.991543
6342 dyz : 1.998931
6343 dx2y2 : 1.994501
6344 dxy : 1.991543
6345 f0 : 0.000001 f : 0.000019
6346 f+1 : 0.000005
6347 f-1 : 0.000000
6348 f+2 : 0.000001
6349 f-2 : 0.000001
6350 f+3 : 0.000009
6351 f-3 : 0.000002
6352
6353 1 C s : 2.983202 s : 2.983202
6354 pz : 0.554029 p : 2.190198
6355 px : 1.082140
6356 py : 0.554029
6357 dz2 : 0.004098 d : 0.149307
6358 dxz : 0.067014
6359 dyz : 0.001111
6360 dx2y2 : 0.010071
6361 dxy : 0.067014
6362
6363 2 O s : 4.103576 s : 4.103576
6364 pz : 1.606259 p : 4.645275
6365 px : 1.432758
6366 py : 1.606259
6367 dz2 : 0.002051 d : 0.062295
6368 dxz : 0.027024
6369 dyz : -0.000043
6370 dx2y2 : 0.006238
6371 dxy : 0.027024
6372
6373
6374SPIN
6375 0 Zns : 0.568294 s : 0.568294
6376 pz : 0.422004 p : 0.918771
6377 px : 0.074764
6378 py : 0.422004
6379 dz2 : 0.000252 d : 0.001964
6380 dxz : 0.000478
6381 dyz : -0.000000
6382 dx2y2 : 0.000755
6383 dxy : 0.000478
6384 f0 : 0.000000 f : 0.000002
6385 f+1 : 0.000000
6386 f-1 : 0.000000
6387 f+2 : 0.000001
6388 f-2 : 0.000000
6389 f+3 : 0.000000
6390 f-3 : 0.000001
6391
6392 1 C s : 0.013487 s : 0.013487
6393 pz : 0.148122 p : 0.298460
6394 px : 0.002215
6395 py : 0.148122
6396 dz2 : 0.001158 d : 0.105061
6397 dxz : 0.050214
6398 dyz : 0.000000
6399 dx2y2 : 0.003474
6400 dxy : 0.050214
6401
6402 2 O s : 0.000706 s : 0.000706
6403 pz : 0.046674 p : 0.094702
6404 px : 0.001353
6405 py : 0.046674
6406 dz2 : 0.000052 d : -0.001448
6407 dxz : -0.000827
6408 dyz : 0.000000
6409 dx2y2 : 0.000155
6410 dxy : -0.000827
6411
6412
6413------------------------
6414MULLIKEN OVERLAP CHARGES
6415------------------------
6416B( 0-Zn, 1-C ) : 0.4669 B( 0-Zn, 2-O ) : 0.1247 B( 1-C , 2-O ) : 1.1130
6417
6418
6419-----------------------------------
6420MULLIKEN ORBITAL POPULATIONS PER MO
6421-----------------------------------
6422THRESHOLD FOR PRINTING IS 0.1%%
6423 0 1 2 3 4 5
6424 -353.35968 -44.42640 -39.00379 -39.00379 -39.00282 -20.65217
6425 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
6426 -------- -------- -------- -------- -------- --------
6427 0Zn 1s 99.5 0.4 0.0 0.0 0.0 0.0
6428 0Zn 2s 0.5 99.0 0.0 0.0 0.0 0.0
6429 0Zn 3s -0.0 0.6 0.0 0.0 0.0 -0.0
6430 0Zn 1pz 0.0 0.0 99.0 0.4 0.0 -0.0
6431 0Zn 1px -0.0 0.0 0.0 0.0 99.3 0.0
6432 0Zn 1py 0.0 0.0 0.4 99.0 0.0 0.0
6433 0Zn 2pz -0.0 0.0 0.7 0.0 0.0 -0.0
6434 0Zn 2px 0.0 -0.0 0.0 0.0 0.7 -0.0
6435 0Zn 2py -0.0 0.0 0.0 0.7 0.0 -0.0
6436 1C 3s -0.0 0.0 0.0 0.0 0.0 0.1
6437 1C 2px -0.0 0.0 -0.0 -0.0 -0.0 0.2
6438 1C 4s -0.0 0.0 0.0 0.0 0.0 0.2
6439 2O 1s -0.0 -0.0 -0.0 -0.0 -0.0 99.0
6440 2O 2s 0.0 0.0 -0.0 -0.0 -0.0 1.4
6441 2O 3s 0.0 -0.0 -0.0 -0.0 -0.0 -0.8
6442 2O 4s 0.0 -0.0 0.0 0.0 -0.0 -0.2
6443
6444 6 7 8 9 10 11
6445 -11.39604 -5.71147 -3.91961 -3.91961 -3.91997 -1.45578
6446 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
6447 -------- -------- -------- -------- -------- --------
6448 0Zn 2s 0.0 0.5 0.0 0.0 0.0 0.0
6449 0Zn 3s -0.0 99.1 0.0 0.0 0.0 0.0
6450 0Zn 4s 0.0 0.5 -0.0 -0.0 -0.0 0.1
6451 0Zn 1pz 0.0 0.0 0.0 0.7 0.0 0.0
6452 0Zn 1px 0.0 0.0 0.7 0.0 0.0 0.0
6453 0Zn 1py 0.0 0.0 0.0 0.0 0.7 0.0
6454 0Zn 2pz 0.0 0.0 0.0 98.9 0.3 0.0
6455 0Zn 2px 0.0 0.0 99.3 0.0 0.0 0.0
6456 0Zn 2py -0.0 0.0 0.0 0.3 98.9 0.0
6457 1C 1s 99.1 0.0 0.0 0.0 0.0 0.1
6458 1C 2s 1.4 -0.0 0.0 0.0 0.0 15.0
6459 1C 3s -0.3 -0.0 0.0 0.0 0.0 -0.2
6460 1C 1px 0.0 0.0 0.0 0.0 0.0 10.4
6461 1C 2px 0.0 0.0 -0.0 0.0 -0.0 -1.4
6462 1C 1dz2 0.0 0.0 0.0 0.0 0.0 0.2
6463 1C 1dx2y2 0.0 0.0 0.0 0.0 0.0 0.7
6464 1C 4s 0.2 -0.1 0.1 0.0 0.0 -1.5
6465 1C 2dz2 -0.0 -0.0 0.0 0.0 0.0 -0.1
6466 1C 2dx2y2 -0.0 -0.0 0.0 0.0 0.0 -0.3
6467 2O 1s 0.0 0.0 0.0 0.0 0.0 0.4
6468 2O 2s -0.0 0.0 -0.0 -0.0 -0.0 42.2
6469 2O 3s -0.0 0.0 -0.0 -0.0 -0.0 27.0
6470 2O 1px 0.0 -0.0 0.0 0.0 0.0 4.4
6471 2O 2px -0.1 0.0 -0.0 -0.0 -0.0 1.0
6472 2O 1dx2y2 0.0 -0.0 0.0 0.0 0.0 0.1
6473 2O 4s -0.1 0.0 -0.0 -0.0 -0.0 1.6
6474
6475 12 13 14 15 16 17
6476 -0.86948 -0.86156 -0.86156 -0.86010 -0.86010 -0.78128
6477 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
6478 -------- -------- -------- -------- -------- --------
6479 0Zn 4s -0.1 0.0 0.0 0.0 0.0 0.9
6480 0Zn 5s -0.1 0.0 -0.0 0.0 0.0 0.3
6481 0Zn 1dz2 18.9 61.0 0.0 0.0 0.0 0.7
6482 0Zn 1dxz 0.0 0.0 0.0 13.0 67.8 0.0
6483 0Zn 1dyz 0.0 0.0 81.3 0.0 0.0 0.0
6484 0Zn 1dx2y2 56.7 20.3 0.0 0.0 0.0 2.2
6485 0Zn 1dxy 0.0 0.0 0.0 67.8 13.0 0.0
6486 0Zn 2dz2 4.6 14.0 0.0 0.0 0.0 0.1
6487 0Zn 2dxz 0.0 0.0 0.0 3.0 15.7 -0.0
6488 0Zn 2dyz 0.0 0.0 18.7 0.0 0.0 0.0
6489 0Zn 2dx2y2 13.8 4.7 0.0 0.0 0.0 0.3
6490 0Zn 2dxy 0.0 0.0 0.0 15.7 3.0 0.0
6491 0Zn 3px -0.2 0.0 0.0 0.0 0.0 0.7
6492 0Zn 4px -0.1 -0.0 0.0 0.0 0.0 0.1
6493 1C 1s 0.0 0.0 0.0 0.0 0.0 0.2
6494 1C 2s 2.1 0.0 0.0 0.0 0.0 20.1
6495 1C 3s 0.8 -0.0 0.0 -0.0 -0.0 4.2
6496 1C 1px 0.8 0.0 0.0 0.0 0.0 0.5
6497 1C 2px 1.6 0.0 0.0 0.0 0.0 1.8
6498 1C 4s -0.2 -0.0 -0.0 -0.0 -0.0 -1.8
6499 1C 2dxz -0.0 0.0 0.0 0.0 0.3 0.0
6500 1C 2dx2y2 -0.0 0.0 0.0 0.0 0.0 0.3
6501 1C 2dxy 0.0 0.0 0.0 0.3 0.0 0.0
6502 2O 1s 0.0 0.0 0.0 0.0 0.0 0.1
6503 2O 2s 0.3 0.0 0.0 0.0 0.0 11.3
6504 2O 3s 0.0 -0.0 -0.0 -0.0 -0.0 9.1
6505 2O 1px 0.2 0.0 0.0 0.0 0.0 30.6
6506 2O 2px 0.4 0.0 0.0 0.0 0.0 16.8
6507 2O 1dx2y2 0.0 -0.0 -0.0 0.0 0.0 0.2
6508 2O 4s 0.2 0.0 0.0 0.0 0.0 -0.5
6509 2O 3px 0.3 0.0 0.0 0.0 0.0 1.8
6510
6511 18 19 20 21 22 23
6512 -0.61252 -0.61173 -0.61173 -0.33085 -0.20610 -0.20610
6513 2.00000 2.00000 2.00000 0.66667 0.66667 0.66667
6514 -------- -------- -------- -------- -------- --------
6515 0Zn 3s 0.0 0.0 0.0 0.2 0.0 0.0
6516 0Zn 4s 9.2 0.0 0.0 55.8 0.0 -0.0
6517 0Zn 5s 3.1 0.0 0.0 29.3 -0.0 0.0
6518 0Zn 1dz2 0.6 0.0 0.0 0.0 0.0 0.0
6519 0Zn 1dx2y2 1.9 0.0 0.0 0.1 0.0 0.0
6520 0Zn 3pz 0.0 0.0 0.0 0.0 28.9 0.0
6521 0Zn 3px 5.0 0.0 0.0 8.8 0.0 0.0
6522 0Zn 3py 0.0 0.0 0.0 0.0 0.0 28.9
6523 0Zn 4pz -0.0 -0.1 -0.0 -0.0 34.3 0.0
6524 0Zn 4px 1.4 -0.0 0.0 2.4 0.0 0.0
6525 0Zn 4py -0.0 -0.0 -0.1 0.0 0.0 34.3
6526 1C 2s 12.7 0.0 0.0 2.2 0.0 0.0
6527 1C 3s 18.3 0.0 0.0 0.4 0.0 -0.0
6528 1C 1pz 0.0 15.8 0.0 0.0 8.7 0.0
6529 1C 1px 29.0 0.0 0.0 1.6 0.0 0.0
6530 1C 1py 0.0 0.0 15.8 0.0 0.0 8.7
6531 1C 2pz 0.0 4.3 0.0 0.0 13.6 0.0
6532 1C 2px 11.1 0.0 0.0 -1.3 0.0 0.0
6533 1C 2py 0.0 0.0 4.3 0.0 0.0 13.6
6534 1C 1dxz 0.0 1.1 0.0 0.0 0.4 0.0
6535 1C 1dx2y2 0.1 -0.0 0.0 0.1 0.0 0.0
6536 1C 1dxy 0.0 0.0 1.1 -0.0 0.0 0.4
6537 1C 4s -22.3 -0.0 -0.0 -0.6 -0.0 0.0
6538 1C 2dz2 -0.2 -0.0 -0.0 0.2 -0.0 0.0
6539 1C 2dxz -0.0 -0.6 -0.0 0.0 7.1 0.0
6540 1C 2dx2y2 -0.6 -0.0 -0.0 0.5 0.0 0.0
6541 1C 2dxy -0.0 -0.0 -0.6 0.0 0.0 7.1
6542 2O 3s 2.6 0.0 0.0 -0.0 -0.0 0.0
6543 2O 1pz 0.0 43.1 0.0 0.0 5.3 0.0
6544 2O 1px 12.5 0.0 0.0 0.3 0.0 0.0
6545 2O 1py 0.0 0.0 43.1 0.0 0.0 5.3
6546 2O 2pz 0.0 32.1 0.0 0.0 1.8 0.0
6547 2O 2px 1.4 0.0 0.0 -0.1 0.0 0.0
6548 2O 2py 0.0 0.0 32.1 0.0 0.0 1.8
6549 2O 1dxz 0.0 0.3 0.0 -0.0 0.0 0.0
6550 2O 1dxy 0.0 0.0 0.3 -0.0 0.0 0.0
6551 2O 4s 11.6 0.0 0.0 0.1 0.0 0.0
6552 2O 3pz 0.0 2.7 0.0 0.0 -0.1 -0.0
6553 2O 3px 2.3 0.0 0.0 -0.0 -0.0 0.0
6554 2O 3py 0.0 0.0 2.7 0.0 -0.0 -0.1
6555 2O 2dxz 0.0 1.1 0.0 0.0 -0.1 -0.0
6556 2O 2dxy 0.0 0.0 1.1 0.0 -0.0 -0.1
6557
6558 24 25 26 27 28 29
6559 -0.00541 -0.00631 -0.00631 0.04425 0.09803 0.11158
6560 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
6561 -------- -------- -------- -------- -------- --------
6562 0Zn 4s 3.6 0.0 -0.0 12.4 10.1 -0.0
6563 0Zn 5s 21.7 0.0 0.0 28.4 36.8 0.0
6564 0Zn 1dz2 0.1 0.0 0.0 0.0 0.0 0.0
6565 0Zn 1dxz 0.0 0.0 0.4 0.0 0.0 0.0
6566 0Zn 1dx2y2 0.3 0.0 0.0 0.0 0.0 0.0
6567 0Zn 1dxy 0.0 0.4 0.0 0.0 0.0 0.0
6568 0Zn 2dxz -0.0 -0.0 -0.1 0.0 0.0 -0.0
6569 0Zn 2dxy -0.0 -0.1 -0.0 -0.0 0.0 -0.0
6570 0Zn 3pz 0.0 0.0 1.0 -0.0 -0.0 0.0
6571 0Zn 3px 6.0 0.0 0.0 -0.8 0.3 -0.0
6572 0Zn 3py 0.0 1.0 0.0 0.0 0.0 2.0
6573 0Zn 4pz 0.0 0.0 47.5 0.0 0.0 -0.0
6574 0Zn 4px 156.4 0.0 0.0 -1.0 -6.7 -0.0
6575 0Zn 4py 0.0 47.5 0.0 0.0 0.0 -2.2
6576 1C 2s 1.4 -0.0 0.0 0.4 -0.2 -0.0
6577 1C 3s 2.2 -0.0 -0.0 -9.6 0.4 -0.0
6578 1C 1pz -0.0 0.0 19.0 0.0 0.0 0.0
6579 1C 1px 0.8 0.0 0.0 0.1 0.3 0.0
6580 1C 1py 0.0 19.0 0.0 0.0 0.0 2.1
6581 1C 2pz -0.0 0.0 13.6 0.0 0.0 -0.0
6582 1C 2px 2.0 0.0 0.0 -1.6 0.3 -0.0
6583 1C 2py 0.0 13.6 0.0 0.0 -0.0 -18.7
6584 1C 1dz2 -0.0 0.0 0.0 0.1 0.0 0.0
6585 1C 1dxz 0.0 0.0 0.3 0.0 0.0 0.0
6586 1C 1dx2y2 -0.0 0.0 0.0 0.3 0.0 0.0
6587 1C 1dxy 0.0 0.3 0.0 0.0 0.0 0.0
6588 1C 4s -148.5 -0.0 -0.0 55.3 22.6 -0.0
6589 1C 2dz2 1.3 0.0 0.0 3.1 -1.5 0.0
6590 1C 2dxz -0.0 0.0 3.6 -0.0 -0.0 -0.0
6591 1C 2dx2y2 3.8 0.0 0.0 9.4 -4.4 -0.0
6592 1C 2dxy 0.0 3.6 0.0 0.0 -0.0 -16.7
6593 2O 2s 0.0 0.0 0.0 1.2 0.3 -0.0
6594 2O 3s 0.0 -0.0 -0.0 0.5 -0.1 -0.0
6595 2O 1pz 0.0 0.0 7.5 0.0 0.0 0.0
6596 2O 1px 0.1 0.0 0.0 0.0 0.7 0.0
6597 2O 1py 0.0 7.5 0.0 0.0 0.0 0.8
6598 2O 2pz 0.0 0.0 1.9 -0.0 0.0 0.0
6599 2O 2px -0.2 0.0 0.0 -0.3 0.9 -0.0
6600 2O 2py 0.0 1.9 0.0 0.0 0.0 1.0
6601 2O 4s 38.7 0.0 0.0 -13.8 -105.0 -0.0
6602 2O 3pz -0.0 0.0 1.2 -0.0 0.0 0.0
6603 2O 3px 9.8 -0.0 -0.0 15.1 149.4 -0.0
6604 2O 3py 0.0 1.2 0.0 0.0 0.0 138.2
6605 2O 2dz2 0.1 0.0 0.0 0.2 -1.0 -0.0
6606 2O 2dxz -0.0 0.0 4.2 0.0 0.0 -0.0
6607 2O 2dx2y2 0.4 0.0 0.0 0.6 -3.1 -0.0
6608 2O 2dxy 0.0 4.2 0.0 0.0 -0.0 -6.7
6609
6610 30 31 32 33 34 35
6611 0.11158 0.15244 0.14756 0.14756 0.16819 0.23131
6612 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
6613 -------- -------- -------- -------- -------- --------
6614 0Zn 4s -0.0 0.5 -0.0 -0.0 -12.0 -0.0
6615 0Zn 5s 0.0 4.4 -0.0 -0.0 -31.4 -0.0
6616 0Zn 1dz2 0.0 0.0 0.0 0.0 0.1 0.1
6617 0Zn 1dx2y2 0.0 0.0 0.0 0.0 0.2 0.0
6618 0Zn 3pz 2.0 0.0 0.0 61.8 0.0 0.0
6619 0Zn 3px -0.0 8.2 -0.0 -0.0 10.4 0.0
6620 0Zn 3py 0.0 0.0 61.8 0.0 0.0 0.0
6621 0Zn 4pz -2.2 0.0 0.0 21.1 0.0 0.0
6622 0Zn 4px -0.0 -36.8 -0.0 -0.0 -18.4 -0.0
6623 0Zn 4py -0.0 0.0 21.1 0.0 0.0 0.0
6624 1C 2s -0.0 0.5 0.0 0.0 2.8 0.0
6625 1C 3s -0.0 -72.6 -0.0 -0.0 -1.9 -0.0
6626 1C 1pz 2.1 0.0 0.0 6.3 0.0 0.0
6627 1C 1px 0.0 0.1 -0.0 -0.0 1.1 0.0
6628 1C 1py 0.0 0.0 6.3 0.0 0.0 0.0
6629 1C 2pz -18.7 0.0 0.0 4.5 -0.0 0.0
6630 1C 2px -0.0 -2.9 -0.0 -0.0 -61.4 -0.0
6631 1C 2py -0.0 -0.0 4.5 0.0 -0.0 0.0
6632 1C 1dz2 0.0 0.1 -0.0 -0.0 0.2 0.5
6633 1C 1dx2y2 0.0 0.3 0.0 0.0 0.6 0.2
6634 1C 4s -0.0 190.7 0.0 0.0 116.3 -0.0
6635 1C 2dz2 0.0 -5.3 -0.0 -0.0 1.9 77.9
6636 1C 2dxz -16.7 -0.0 0.0 4.0 0.0 0.0
6637 1C 2dx2y2 -0.0 -16.0 0.0 0.0 5.6 26.0
6638 1C 2dxy -0.0 0.0 4.0 0.0 0.0 0.0
6639 2O 2s -0.0 0.3 0.0 0.0 1.4 0.0
6640 2O 3s -0.0 -1.9 0.0 0.0 7.7 -0.0
6641 2O 1pz 0.8 0.0 0.0 2.0 0.0 0.0
6642 2O 1px 0.0 0.1 0.0 0.0 0.5 0.0
6643 2O 1py 0.0 0.0 2.0 0.0 0.0 0.0
6644 2O 2pz 1.0 0.0 0.0 0.9 0.0 -0.0
6645 2O 2px -0.0 1.7 0.0 0.0 0.8 0.0
6646 2O 2py 0.0 0.0 0.9 0.0 0.0 -0.0
6647 2O 1dz2 0.0 0.0 0.0 0.0 0.0 0.1
6648 2O 4s -0.0 -5.2 -0.0 -0.0 121.5 0.0
6649 2O 3pz 138.2 0.0 -0.0 -0.8 0.0 -0.0
6650 2O 3px -0.0 44.3 -0.0 -0.0 -46.2 -0.0
6651 2O 3py 0.0 -0.0 -0.8 -0.0 -0.0 -0.0
6652 2O 2dz2 -0.0 -2.7 -0.0 -0.0 0.1 -3.6
6653 2O 2dxz -6.7 -0.0 0.0 0.1 0.0 -0.0
6654 2O 2dx2y2 -0.0 -8.0 0.0 0.0 0.2 -1.2
6655 2O 2dxy -0.0 -0.0 0.1 0.0 -0.0 -0.0
6656
6657 36 37 38 39 40 41
6658 0.23131 0.32683 0.41383 0.41383 0.52686 0.57939
6659 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
6660 -------- -------- -------- -------- -------- --------
6661 0Zn 4s 0.0 7.8 0.0 0.0 10.3 0.0
6662 0Zn 5s 0.0 -2.1 -0.0 -0.0 4.6 0.0
6663 0Zn 1dz2 0.0 0.0 0.0 0.0 0.1 0.1
6664 0Zn 1dxz 0.0 0.0 1.2 0.0 0.0 0.0
6665 0Zn 1dyz 0.2 0.0 0.0 0.0 -0.0 0.0
6666 0Zn 1dx2y2 0.0 0.0 0.0 0.0 0.4 0.0
6667 0Zn 1dxy 0.0 0.0 0.0 1.2 0.0 0.0
6668 0Zn 2dz2 0.0 0.0 0.0 0.0 -0.1 0.1
6669 0Zn 2dxz -0.0 0.0 -0.2 -0.0 0.0 0.0
6670 0Zn 2dx2y2 0.0 0.0 -0.0 -0.0 -0.3 0.0
6671 0Zn 2dxy -0.0 -0.0 -0.0 -0.2 -0.0 0.0
6672 0Zn 3pz 0.0 0.0 5.1 0.1 0.0 0.0
6673 0Zn 3px 0.0 42.2 0.0 0.0 17.7 0.0
6674 0Zn 3py 0.0 -0.0 0.1 5.1 -0.0 0.0
6675 0Zn 4pz 0.0 0.0 -0.6 -0.0 -0.0 -0.0
6676 0Zn 4px -0.0 -2.6 -0.0 -0.0 4.1 0.0
6677 0Zn 4py 0.0 -0.0 -0.0 -0.6 -0.0 -0.0
6678 1C 2s -0.0 1.0 0.0 0.0 0.4 0.0
6679 1C 3s -0.0 4.0 0.0 0.0 107.0 0.0
6680 1C 1pz 0.0 0.0 5.0 0.1 0.0 0.0
6681 1C 1px 0.0 0.0 0.0 0.0 1.5 0.0
6682 1C 1py 0.0 0.0 0.1 5.0 0.0 0.0
6683 1C 2pz 0.0 0.0 2.6 0.1 0.0 0.0
6684 1C 2px -0.0 0.1 0.0 0.0 22.7 0.0
6685 1C 2py 0.0 -0.0 0.1 2.6 0.0 0.0
6686 1C 1dxz 0.0 0.0 0.1 0.0 0.0 0.0
6687 1C 1dyz 0.6 0.0 0.0 0.0 0.0 0.0
6688 1C 1dx2y2 0.0 0.2 0.0 0.0 0.2 0.0
6689 1C 1dxy 0.0 -0.0 0.0 0.1 0.0 0.0
6690 1C 4s -0.0 -37.5 0.0 0.0 -106.2 -0.0
6691 1C 2dz2 0.0 -9.0 0.0 0.0 10.5 -3.3
6692 1C 2dxz 0.0 0.0 109.5 2.2 0.0 0.0
6693 1C 2dyz 103.8 0.0 0.0 0.0 -0.0 -0.0
6694 1C 2dx2y2 0.0 -27.1 0.0 0.0 31.5 -1.1
6695 1C 2dxy 0.0 0.0 2.2 109.5 0.0 0.0
6696 2O 2s 0.0 0.2 -0.0 -0.0 0.3 -0.0
6697 2O 3s -0.0 3.5 -0.0 -0.0 0.4 -0.0
6698 2O 1pz 0.0 0.0 6.1 0.1 0.0 0.0
6699 2O 1px 0.0 2.8 0.0 0.0 1.8 0.0
6700 2O 1py 0.0 0.0 0.1 6.1 0.0 0.0
6701 2O 2pz -0.0 0.0 -15.6 -0.3 -0.0 -0.0
6702 2O 2px -0.0 -9.0 -0.0 -0.0 -24.4 -0.0
6703 2O 2py -0.0 0.0 -0.3 -15.6 -0.0 -0.0
6704 2O 1dz2 0.0 -0.0 0.0 0.0 0.1 0.5
6705 2O 1dyz 0.1 0.0 0.0 0.0 0.0 0.0
6706 2O 1dx2y2 0.0 -0.0 0.0 0.0 0.4 0.2
6707 2O 4s 0.0 192.2 0.0 0.0 7.4 -0.0
6708 2O 3pz -0.0 -0.0 -14.5 -0.3 -0.0 -0.0
6709 2O 3px -0.0 -65.8 -0.0 -0.0 -28.0 -0.0
6710 2O 3py -0.0 0.0 -0.3 -14.5 -0.0 -0.0
6711 2O 2dz2 -0.0 -0.2 -0.0 -0.0 9.4 77.5
6712 2O 2dxz -0.0 -0.0 -0.7 -0.0 -0.0 0.0
6713 2O 2dyz -4.8 0.0 0.0 0.0 0.0 0.0
6714 2O 2dx2y2 -0.0 -0.7 0.0 0.0 28.3 25.8
6715 2O 2dxy -0.0 -0.0 -0.0 -0.7 -0.0 0.0
6716
6717 42 43 44 45 46 47
6718 0.57939 0.61995 0.61995 0.60402 0.71521 0.71158
6719 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
6720 -------- -------- -------- -------- -------- --------
6721 0Zn 4s -0.0 -0.4 -0.0 -0.0 7.6 0.0
6722 0Zn 5s -0.0 -0.8 -0.0 -0.0 0.7 0.0
6723 0Zn 1dz2 0.0 0.2 0.0 0.0 0.0 -0.0
6724 0Zn 1dxz 0.0 0.0 0.3 0.0 0.0 0.0
6725 0Zn 1dyz 0.1 0.0 0.0 0.0 0.0 0.0
6726 0Zn 1dx2y2 0.0 0.6 0.0 0.0 0.0 0.0
6727 0Zn 1dxy 0.0 0.0 0.0 0.3 0.0 0.0
6728 0Zn 2dz2 0.0 0.2 0.0 0.0 0.0 -0.0
6729 0Zn 2dxz 0.0 0.0 0.3 0.0 0.0 0.0
6730 0Zn 2dyz 0.2 0.0 0.0 0.0 0.0 0.0
6731 0Zn 2dx2y2 0.0 0.5 0.0 0.0 0.0 0.0
6732 0Zn 2dxy 0.0 0.0 0.0 0.3 -0.0 0.0
6733 0Zn 3pz 0.0 -0.0 0.6 0.0 0.0 0.3
6734 0Zn 3px 0.0 2.5 0.0 0.0 12.9 0.0
6735 0Zn 3py 0.0 0.0 0.0 0.6 0.0 0.0
6736 0Zn 4pz -0.0 0.0 0.3 0.0 0.0 -0.2
6737 0Zn 4px 0.0 -1.4 -0.0 -0.0 -2.0 -0.0
6738 0Zn 4py -0.0 0.0 0.0 0.3 -0.0 -0.0
6739 1C 2s 0.0 -4.3 -0.0 -0.0 1.0 0.0
6740 1C 3s 0.0 7.0 0.0 0.0 4.5 0.0
6741 1C 1pz 0.0 -0.0 3.0 0.0 0.0 39.5
6742 1C 1px 0.0 13.8 0.0 0.0 0.3 0.0
6743 1C 1py 0.0 0.0 0.0 3.0 0.0 0.0
6744 1C 2pz 0.0 0.0 54.2 0.0 0.0 38.4
6745 1C 2px 0.0 21.8 0.0 0.0 108.3 0.0
6746 1C 2py 0.0 0.0 0.0 54.2 0.0 0.0
6747 1C 1dz2 0.0 0.4 0.0 0.0 -0.1 -0.0
6748 1C 1dxz 0.0 0.0 0.5 0.0 0.0 0.1
6749 1C 1dyz 0.1 0.0 0.0 0.0 0.0 0.0
6750 1C 1dx2y2 0.0 1.1 0.0 0.0 -0.2 -0.0
6751 1C 1dxy 0.0 0.0 0.0 0.5 0.0 0.0
6752 1C 4s -0.0 12.7 0.0 0.0 66.4 0.0
6753 1C 2dz2 -0.0 3.8 0.0 0.0 33.0 0.0
6754 1C 2dxz 0.0 0.0 3.9 0.0 -0.0 2.2
6755 1C 2dyz -4.4 0.0 0.0 0.0 0.0 0.0
6756 1C 2dx2y2 -0.0 11.5 0.0 0.0 99.0 0.0
6757 1C 2dxy 0.0 0.0 0.0 3.9 0.0 0.0
6758 2O 2s 0.0 3.4 0.0 0.0 -1.1 -0.0
6759 2O 3s -0.0 -29.4 -0.0 -0.0 -87.0 -0.0
6760 2O 1pz 0.0 -0.0 1.3 0.0 0.0 0.1
6761 2O 1px 0.0 2.4 0.0 0.0 0.0 0.0
6762 2O 1py 0.0 0.0 0.0 1.3 0.0 0.0
6763 2O 2pz -0.0 -0.0 -14.7 -0.0 0.0 -1.8
6764 2O 2px -0.0 9.0 0.0 0.0 -2.9 -0.0
6765 2O 2py -0.0 -0.0 -0.0 -14.7 -0.0 -0.0
6766 2O 1dz2 0.0 0.2 0.0 0.0 0.1 0.0
6767 2O 1dxz 0.0 0.0 0.8 0.0 -0.0 -0.1
6768 2O 1dyz 0.6 0.0 0.0 0.0 0.0 -0.0
6769 2O 1dx2y2 0.0 0.5 0.0 0.0 0.4 0.0
6770 2O 1dxy 0.0 0.0 0.0 0.8 -0.0 -0.0
6771 2O 4s -0.0 -5.4 -0.0 -0.0 -168.8 -0.0
6772 2O 3pz -0.0 -0.0 -24.8 -0.0 -0.0 -4.4
6773 2O 3px -0.0 -5.3 -0.0 -0.0 15.9 0.0
6774 2O 3py -0.0 -0.0 -0.0 -24.8 -0.0 -0.0
6775 2O 2dz2 0.0 13.8 0.0 0.0 2.9 0.0
6776 2O 2dxz 0.0 0.0 74.1 0.0 0.0 26.0
6777 2O 2dyz 103.3 0.0 0.0 0.0 0.0 0.0
6778 2O 2dx2y2 0.0 41.5 0.0 0.0 8.8 0.0
6779 2O 2dxy 0.0 0.0 0.0 74.1 0.0 0.0
6780
6781 48 49 50 51 52 53
6782 0.71158 0.89313 1.07513 1.43393 1.43393 1.52456
6783 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
6784 -------- -------- -------- -------- -------- --------
6785 0Zn 4s 0.0 -4.9 -1.7 0.0 0.0 -0.0
6786 0Zn 5s 0.0 4.1 0.8 -0.0 0.0 -0.0
6787 0Zn 1dz2 -0.0 0.5 0.1 13.8 0.0 0.0
6788 0Zn 1dyz 0.0 0.0 0.0 0.0 18.4 0.0
6789 0Zn 1dx2y2 0.0 1.5 0.2 4.6 0.0 0.0
6790 0Zn 1dxy 0.0 0.0 0.0 0.0 0.0 7.2
6791 0Zn 2dz2 -0.0 0.3 -0.1 60.8 0.0 0.0
6792 0Zn 2dyz 0.0 0.0 0.0 0.0 81.0 0.0
6793 0Zn 2dx2y2 0.0 0.8 -0.4 20.3 0.0 0.0
6794 0Zn 2dxy 0.0 0.0 0.0 0.0 0.0 32.5
6795 0Zn 3px 0.0 -10.5 -3.9 0.0 -0.0 -0.0
6796 0Zn 3py 0.3 -0.0 0.0 -0.0 -0.0 -0.0
6797 0Zn 4px -0.0 3.8 0.1 -0.0 -0.0 0.0
6798 0Zn 4py -0.2 -0.0 0.0 -0.0 -0.0 -0.0
6799 1C 1s 0.0 0.2 0.0 0.0 0.0 0.0
6800 1C 2s 0.0 34.0 10.0 -0.0 0.0 -0.0
6801 1C 3s 0.0 64.2 -0.8 0.0 0.0 -0.0
6802 1C 1px 0.0 1.5 37.1 -0.0 -0.0 -0.0
6803 1C 1py 39.5 0.0 0.0 -0.0 -0.0 -0.0
6804 1C 2px 0.0 12.5 43.8 0.0 0.0 0.0
6805 1C 2py 38.4 -0.0 0.0 -0.0 -0.0 -6.0
6806 1C 1dz2 -0.0 0.1 1.2 0.1 0.0 0.0
6807 1C 1dx2y2 -0.0 0.2 3.5 0.0 0.0 0.0
6808 1C 1dxy 0.1 -0.0 0.0 0.0 0.0 1.2
6809 1C 4s 0.0 -13.2 0.5 0.0 -0.0 0.0
6810 1C 2dz2 0.0 1.6 -0.1 0.2 0.0 -0.0
6811 1C 2dyz 0.0 0.0 -0.0 0.0 0.3 -0.0
6812 1C 2dx2y2 0.0 4.8 -0.3 0.1 0.0 -0.0
6813 1C 2dxy 2.2 -0.0 -0.0 -0.0 -0.0 -6.5
6814 2O 2s -0.0 0.2 0.8 0.0 0.0 0.0
6815 2O 3s -0.0 -5.7 -10.2 0.0 0.0 0.0
6816 2O 1px 0.0 4.1 17.3 0.0 0.0 0.0
6817 2O 1py 0.1 0.0 0.0 0.0 0.0 20.4
6818 2O 2px -0.0 -1.0 0.9 0.0 0.0 0.0
6819 2O 2py -1.8 0.0 0.0 0.0 0.0 49.4
6820 2O 1dz2 0.0 0.1 0.8 0.0 0.0 0.0
6821 2O 1dx2y2 0.0 0.2 2.4 0.0 0.0 0.0
6822 2O 1dxy -0.1 0.0 0.0 0.0 0.0 0.2
6823 2O 4s -0.0 -1.8 -9.2 -0.0 -0.0 -0.0
6824 2O 3px 0.0 1.5 0.5 0.0 0.0 0.0
6825 2O 3py -4.4 0.0 0.0 0.0 0.0 1.4
6826 2O 2dz2 0.0 0.2 1.7 0.2 0.0 0.0
6827 2O 2dyz 0.0 -0.0 0.0 0.0 0.2 -0.0
6828 2O 2dx2y2 0.0 0.7 5.1 0.1 0.0 0.0
6829 2O 2dxy 26.0 0.0 0.0 0.0 0.0 0.3
6830
6831 54 55 56 57 58 59
6832 1.52456 1.61536 1.64204 1.64204 1.74064 1.88665
6833 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
6834 -------- -------- -------- -------- -------- --------
6835 0Zn 4s -0.0 -1.0 -0.0 -0.0 0.3 0.0
6836 0Zn 1dz2 0.0 0.0 0.0 0.0 3.3 0.0
6837 0Zn 1dxz 7.2 -0.0 9.7 0.0 0.0 0.0
6838 0Zn 1dx2y2 0.0 0.0 0.0 0.0 9.9 0.0
6839 0Zn 1dxy 0.0 0.0 0.0 9.7 0.0 0.0
6840 0Zn 2dz2 0.0 0.0 0.0 0.0 18.3 0.0
6841 0Zn 2dxz 32.5 0.0 47.9 0.0 0.0 0.0
6842 0Zn 2dx2y2 0.0 0.1 0.0 0.0 54.8 0.0
6843 0Zn 2dxy 0.0 0.0 0.0 47.9 0.0 0.0
6844 0Zn 3px -0.0 -0.9 -0.0 -0.0 0.4 0.0
6845 0Zn 4pz -0.0 0.0 -0.1 -0.0 0.0 -0.0
6846 0Zn 4py -0.0 -0.0 -0.0 -0.1 0.0 -0.0
6847 1C 2s -0.0 -2.9 -0.0 -0.0 0.6 0.0
6848 1C 3s -0.0 -6.2 0.0 0.0 -0.2 -0.0
6849 1C 1px -0.0 -1.7 -0.0 -0.0 -0.4 -0.0
6850 1C 2pz -6.0 0.0 -4.3 -0.0 -0.0 -0.0
6851 1C 2px 0.0 -0.2 -0.0 -0.0 8.1 0.0
6852 1C 2py -0.0 -0.0 -0.0 -4.3 -0.0 -0.0
6853 1C 1dz2 0.0 2.0 0.0 0.0 1.3 73.2
6854 1C 1dxz 1.2 -0.0 5.1 0.0 -0.0 0.0
6855 1C 1dx2y2 0.0 6.1 -0.0 0.0 4.0 24.4
6856 1C 1dxy 0.0 -0.0 0.0 5.1 0.0 0.0
6857 1C 4s 0.0 -1.8 0.0 0.0 0.1 -0.0
6858 1C 2dz2 -0.0 -3.2 0.0 0.0 -0.3 0.4
6859 1C 2dxz -6.5 0.0 -6.8 -0.0 0.0 0.0
6860 1C 2dx2y2 -0.0 -9.5 -0.0 -0.0 -0.8 0.1
6861 1C 2dxy -0.0 -0.0 -0.0 -6.8 -0.0 0.0
6862 2O 2s 0.0 2.8 0.0 0.0 0.9 0.0
6863 2O 3s 0.0 4.0 0.0 0.0 -0.6 0.0
6864 2O 1pz 20.4 0.0 13.3 0.0 0.0 0.0
6865 2O 1px 0.0 10.8 -0.0 0.0 2.0 0.0
6866 2O 1py 0.0 0.0 0.0 13.3 0.0 0.0
6867 2O 2pz 49.4 0.0 34.2 0.0 0.0 0.0
6868 2O 2px 0.0 100.1 0.0 0.0 -0.9 0.0
6869 2O 2py 0.0 0.0 0.0 34.2 0.0 0.0
6870 2O 1dz2 0.0 0.5 -0.0 -0.0 -0.0 1.1
6871 2O 1dxz 0.2 0.0 0.1 0.0 -0.0 0.0
6872 2O 1dx2y2 0.0 1.6 0.0 0.0 -0.1 0.4
6873 2O 4s -0.0 -9.5 -0.0 -0.0 -0.4 0.0
6874 2O 3pz 1.4 -0.0 1.3 0.0 0.0 0.0
6875 2O 3px 0.0 5.6 -0.0 -0.0 -0.2 -0.0
6876 2O 3py 0.0 0.0 0.0 1.3 0.0 0.0
6877 2O 2dz2 0.0 0.8 0.0 0.0 -0.1 0.3
6878 2O 2dxz 0.3 -0.0 -0.3 -0.0 0.0 0.0
6879 2O 2dx2y2 0.0 2.3 0.0 0.0 -0.3 0.1
6880 2O 2dxy 0.0 -0.0 -0.0 -0.3 0.0 0.0
6881
6882 60 61 62 63 64 65
6883 1.88665 2.03228 2.02223 2.02223 2.70401 3.04661
6884 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
6885 -------- -------- -------- -------- -------- --------
6886 0Zn 4s 0.0 0.6 0.0 0.0 0.5 -0.0
6887 0Zn 5s -0.0 0.5 0.0 0.0 -0.0 0.0
6888 0Zn 1dz2 0.0 0.0 0.0 0.0 0.3 0.0
6889 0Zn 1dxz 0.0 0.0 0.2 0.0 0.0 0.0
6890 0Zn 1dx2y2 0.0 0.0 0.0 0.0 0.8 0.0
6891 0Zn 1dxy 0.0 0.0 0.0 0.2 0.0 0.0
6892 0Zn 2dz2 0.0 0.1 0.0 0.0 1.8 0.0
6893 0Zn 2dxz 0.0 -0.0 0.8 0.0 0.0 0.0
6894 0Zn 2dx2y2 0.0 0.2 0.0 0.0 5.5 0.0
6895 0Zn 2dxy 0.0 0.0 0.0 0.8 0.0 0.0
6896 0Zn 3px -0.0 0.7 0.0 0.0 0.4 -0.0
6897 0Zn 4px 0.0 0.6 0.0 0.0 -0.0 -0.0
6898 1C 2s 0.0 -0.7 0.0 0.0 -1.0 0.0
6899 1C 3s -0.0 -21.9 -0.0 -0.0 0.8 0.0
6900 1C 1px -0.0 -1.8 -0.0 -0.0 0.3 -0.0
6901 1C 2pz -0.0 -0.0 -2.3 -0.0 0.0 -0.0
6902 1C 2px 0.0 -59.8 -0.0 -0.0 -0.6 -0.0
6903 1C 2py -0.0 -0.0 -0.0 -2.3 0.0 -0.0
6904 1C 1dz2 0.0 1.1 0.0 0.0 17.2 1.2
6905 1C 1dxz 0.0 0.0 77.0 0.0 0.0 0.0
6906 1C 1dyz 97.6 0.0 0.0 0.0 0.0 0.0
6907 1C 1dx2y2 0.0 3.3 0.0 0.0 51.6 0.4
6908 1C 1dxy 0.0 0.0 0.0 77.0 0.0 0.0
6909 1C 4s -0.0 -32.6 -0.0 -0.0 1.7 0.0
6910 1C 2dz2 0.0 -10.4 -0.0 -0.0 -0.2 -0.2
6911 1C 2dxz 0.0 0.0 -2.1 -0.0 -0.0 -0.0
6912 1C 2dyz 0.5 0.0 -0.0 -0.0 -0.0 -0.0
6913 1C 2dx2y2 0.0 -31.3 -0.0 -0.0 -0.7 -0.1
6914 1C 2dxy 0.0 -0.0 -0.0 -2.1 -0.0 -0.0
6915 2O 1s 0.0 0.3 0.0 0.0 0.0 0.0
6916 2O 2s 0.0 29.9 0.0 0.0 3.9 0.0
6917 2O 3s 0.0 173.8 0.0 0.0 0.4 0.0
6918 2O 1px 0.0 -0.0 0.0 0.0 9.3 0.0
6919 2O 2pz 0.0 0.0 11.0 0.0 0.0 0.0
6920 2O 2px 0.0 -0.3 -0.0 -0.0 6.6 0.0
6921 2O 2py 0.0 0.0 0.0 11.0 0.0 0.0
6922 2O 1dz2 0.0 0.9 0.0 0.0 0.6 72.9
6923 2O 1dxz 0.0 0.0 13.2 0.0 0.0 0.0
6924 2O 1dyz 1.5 -0.0 0.0 0.0 0.0 0.6
6925 2O 1dx2y2 0.0 2.6 0.0 0.0 1.9 24.3
6926 2O 1dxy 0.0 -0.0 0.0 13.2 0.0 0.0
6927 2O 4s 0.0 45.7 0.0 0.0 -0.5 0.0
6928 2O 3pz 0.0 0.0 0.1 0.0 -0.0 -0.0
6929 2O 3px -0.0 -1.3 -0.0 -0.0 0.2 -0.0
6930 2O 3py 0.0 0.0 0.0 0.1 -0.0 -0.0
6931 2O 2dz2 0.0 0.0 -0.0 -0.0 -0.2 0.6
6932 2O 2dxz 0.0 0.0 2.0 0.0 -0.0 0.0
6933 2O 2dyz 0.4 0.0 0.0 0.0 0.0 0.0
6934 2O 2dx2y2 0.0 0.0 0.0 0.0 -0.6 0.2
6935 2O 2dxy 0.0 0.0 0.0 2.0 -0.0 0.0
6936
6937 66 67 68 69 70 71
6938 3.04661 3.39245 3.39245 3.99171 6.83338 6.83338
6939 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
6940 -------- -------- -------- -------- -------- --------
6941 0Zn 2dxz 0.0 0.1 0.0 -0.0 0.0 0.0
6942 0Zn 2dxy 0.0 0.0 0.1 0.0 0.0 0.0
6943 0Zn 1f0 0.0 0.0 0.0 0.0 38.0 24.5
6944 0Zn 1f-1 0.0 0.0 0.0 0.0 36.7 57.0
6945 0Zn 1f+2 0.0 0.0 0.0 0.0 22.8 14.7
6946 0Zn 1f-3 0.0 0.0 0.0 0.0 2.4 3.8
6947 1C 2s 0.0 0.0 0.0 3.4 -0.0 -0.0
6948 1C 3s 0.0 -0.0 0.0 -0.2 -0.0 0.0
6949 1C 1pz -0.0 0.6 0.0 0.0 0.0 0.0
6950 1C 1px -0.0 -0.0 0.0 4.8 0.0 0.0
6951 1C 1py -0.0 0.0 0.6 0.0 0.0 0.0
6952 1C 2px -0.0 -0.0 0.0 -5.1 -0.0 -0.0
6953 1C 1dz2 0.0 0.0 0.0 0.9 0.0 0.0
6954 1C 1dxz 0.0 14.1 0.0 0.0 0.0 0.0
6955 1C 1dyz 1.6 0.0 0.0 0.0 0.0 0.0
6956 1C 1dx2y2 0.0 0.0 0.0 2.7 0.0 0.0
6957 1C 1dxy 0.0 0.0 14.1 0.0 0.0 0.0
6958 1C 4s 0.0 -0.0 0.0 -0.5 0.0 0.0
6959 1C 2dz2 -0.0 0.0 -0.0 -0.1 0.0 0.0
6960 1C 2dyz -0.3 -0.0 -0.0 0.0 0.0 0.0
6961 1C 2dx2y2 -0.0 0.0 -0.0 -0.4 0.0 0.0
6962 2O 2s 0.0 -0.0 0.0 0.2 0.0 0.0
6963 2O 3s 0.0 0.0 0.0 6.8 0.0 0.0
6964 2O 1px 0.0 -0.0 0.0 0.3 0.0 0.0
6965 2O 2px 0.0 -0.0 0.0 -0.4 0.0 0.0
6966 2O 1dz2 0.4 0.0 0.0 21.6 0.0 0.0
6967 2O 1dxz 0.0 85.0 0.0 0.0 -0.0 -0.0
6968 2O 1dyz 97.2 0.0 0.0 0.0 0.0 0.0
6969 2O 1dx2y2 0.1 0.0 0.0 64.7 0.0 0.0
6970 2O 1dxy 0.0 0.0 85.0 0.0 -0.0 -0.0
6971 2O 4s 0.0 0.0 -0.0 1.6 0.0 0.0
6972 2O 2dxz 0.0 0.1 0.0 0.0 0.0 0.0
6973 2O 2dyz 0.9 0.0 0.0 -0.0 0.0 0.0
6974 2O 2dx2y2 0.0 0.0 0.0 -0.2 0.0 0.0
6975 2O 2dxy 0.0 0.0 0.1 -0.0 0.0 0.0
6976
6977 72 73 74 75 76
6978 6.83397 6.83397 6.83475 6.83475 6.83778
6979 0.00000 0.00000 0.00000 0.00000 0.00000
6980 -------- -------- -------- -------- --------
6981 0Zn 1f0 0.0 0.0 37.5 0.0 0.0
6982 0Zn 1f+1 62.5 0.0 0.0 0.0 37.5
6983 0Zn 1f-1 0.0 0.0 0.0 6.2 0.0
6984 0Zn 1f+2 0.0 0.0 62.5 0.0 0.0
6985 0Zn 1f-2 0.0 100.0 0.0 0.0 0.0
6986 0Zn 1f+3 37.5 0.0 0.0 0.0 62.5
6987 0Zn 1f-3 0.0 0.0 0.0 93.7 0.0
6988
6989
6990 *******************************
6991 * LOEWDIN POPULATION ANALYSIS *
6992 *******************************
6993
6994-------------------------------------------
6995LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS
6996-------------------------------------------
6997 0 Zn: 0.364858 1.370006
6998 1 C : -0.023076 0.471428
6999 2 O : -0.341781 0.158566
7000
7001--------------------------------------------
7002LOEWDIN ORBITAL CHARGES AND SPIN POPULATIONS
7003--------------------------------------------
7004 0: 0Zn 1s 1.999804 0.000050
7005 1: 0Zn 2s 1.999181 0.000186
7006 2: 0Zn 3s 1.921855 0.022535
7007 3: 0Zn 4s 0.409254 0.243183
7008 4: 0Zn 5s 0.269655 0.203630
7009 5: 0Zn 1pz 1.998169 0.000222
7010 6: 0Zn 1px 1.998024 0.000063
7011 7: 0Zn 1py 1.998169 0.000222
7012 8: 0Zn 2pz 1.968856 0.004570
7013 9: 0Zn 2px 1.966663 0.001173
7014 10: 0Zn 2py 1.968856 0.004570
7015 11: 0Zn 1dz2 1.580659 0.000335
7016 12: 0Zn 1dxz 1.573919 0.000693
7017 13: 0Zn 1dyz 1.581750 0.000000
7018 14: 0Zn 1dx2y2 1.578477 0.001004
7019 15: 0Zn 1dxy 1.573919 0.000693
7020 16: 0Zn 2dz2 0.419409 0.000140
7021 17: 0Zn 2dxz 0.418069 0.000012
7022 18: 0Zn 2dyz 0.417130 0.000000
7023 19: 0Zn 2dx2y2 0.423967 0.000419
7024 20: 0Zn 2dxy 0.418069 0.000012
7025 21: 0Zn 3pz 0.214447 0.175589
7026 22: 0Zn 3px 0.219061 0.082446
7027 23: 0Zn 3py 0.214447 0.175589
7028 24: 0Zn 1f0 0.000001 0.000000
7029 25: 0Zn 1f+1 0.000008 0.000001
7030 26: 0Zn 1f-1 0.000000 0.000000
7031 27: 0Zn 1f+2 0.000001 0.000001
7032 28: 0Zn 1f-2 0.000001 0.000000
7033 29: 0Zn 1f+3 0.000013 0.000001
7034 30: 0Zn 1f-3 0.000002 0.000001
7035 31: 0Zn 4pz 0.212055 0.208981
7036 32: 0Zn 4px 0.079199 0.034705
7037 33: 0Zn 4py 0.212055 0.208981
7038 34: 1C 1s 1.971624 0.000742
7039 35: 1C 2s 0.645617 0.015860
7040 36: 1C 3s 0.365344 0.002832
7041 37: 1C 1pz 0.327451 0.048135
7042 38: 1C 1px 0.784930 0.014256
7043 39: 1C 1py 0.327451 0.048135
7044 40: 1C 2pz 0.240720 0.061282
7045 41: 1C 2px 0.362556 0.003527
7046 42: 1C 2py 0.240720 0.061282
7047 43: 1C 1dz2 0.013176 0.000210
7048 44: 1C 1dxz 0.041907 0.006290
7049 45: 1C 1dyz 0.000003 0.000000
7050 46: 1C 1dx2y2 0.039523 0.000630
7051 47: 1C 1dxy 0.041907 0.006290
7052 48: 1C 4s 0.185262 0.005145
7053 49: 1C 2dz2 0.042192 0.006184
7054 50: 1C 2dxz 0.133609 0.086038
7055 51: 1C 2dyz 0.001100 0.000000
7056 52: 1C 2dx2y2 0.124376 0.018553
7057 53: 1C 2dxy 0.133609 0.086038
7058 54: 2O 1s 1.976088 0.000022
7059 55: 2O 2s 0.890418 0.000377
7060 56: 2O 3s 0.522941 0.000899
7061 57: 2O 1pz 0.849036 0.036483
7062 58: 2O 1px 0.909565 0.002298
7063 59: 2O 1py 0.849036 0.036483
7064 60: 2O 2pz 0.561514 0.008029
7065 61: 2O 2px 0.554416 0.000076
7066 62: 2O 2py 0.561514 0.008029
7067 63: 2O 1dz2 0.004138 0.000000
7068 64: 2O 1dxz 0.006661 0.000471
7069 65: 2O 1dyz 0.000000 0.000000
7070 66: 2O 1dx2y2 0.012412 0.000000
7071 67: 2O 1dxy 0.006661 0.000471
7072 68: 2O 4s 0.151963 0.001231
7073 69: 2O 3pz 0.078028 0.009767
7074 70: 2O 3px 0.132078 0.001812
7075 71: 2O 3py 0.078028 0.009767
7076 72: 2O 2dz2 0.028213 0.000535
7077 73: 2O 2dxz 0.042225 0.020105
7078 74: 2O 2dyz 0.000016 0.000000
7079 75: 2O 2dx2y2 0.084606 0.001606
7080 76: 2O 2dxy 0.042225 0.020105
7081
7082----------------------------------------------------
7083LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
7084----------------------------------------------------
7085CHARGE
7086 0 Zns : 6.599749 s : 6.599749
7087 pz : 4.393526 p : 13.050000
7088 px : 4.262948
7089 py : 4.393526
7090 dz2 : 2.000068 d : 9.985368
7091 dxz : 1.991988
7092 dyz : 1.998880
7093 dx2y2 : 2.002444
7094 dxy : 1.991988
7095 f0 : 0.000001 f : 0.000026
7096 f+1 : 0.000008
7097 f-1 : 0.000000
7098 f+2 : 0.000001
7099 f-2 : 0.000001
7100 f+3 : 0.000013
7101 f-3 : 0.000002
7102
7103 1 C s : 3.167846 s : 3.167846
7104 pz : 0.568171 p : 2.283828
7105 px : 1.147486
7106 py : 0.568171
7107 dz2 : 0.055368 d : 0.571402
7108 dxz : 0.175516
7109 dyz : 0.001103
7110 dx2y2 : 0.163899
7111 dxy : 0.175516
7112
7113 2 O s : 3.541410 s : 3.541410
7114 pz : 1.488578 p : 4.573215
7115 px : 1.596060
7116 py : 1.488578
7117 dz2 : 0.032350 d : 0.227156
7118 dxz : 0.048885
7119 dyz : 0.000017
7120 dx2y2 : 0.097018
7121 dxy : 0.048885
7122
7123
7124SPIN
7125 0 Zns : 0.469585 s : 0.469585
7126 pz : 0.389361 p : 0.897111
7127 px : 0.118388
7128 py : 0.389361
7129 dz2 : 0.000474 d : 0.003307
7130 dxz : 0.000704
7131 dyz : 0.000000
7132 dx2y2 : 0.001423
7133 dxy : 0.000704
7134 f0 : 0.000000 f : 0.000003
7135 f+1 : 0.000001
7136 f-1 : 0.000000
7137 f+2 : 0.000001
7138 f-2 : 0.000000
7139 f+3 : 0.000001
7140 f-3 : 0.000001
7141
7142 1 C s : 0.024578 s : 0.024578
7143 pz : 0.109417 p : 0.236617
7144 px : 0.017783
7145 py : 0.109417
7146 dz2 : 0.006394 d : 0.210233
7147 dxz : 0.092328
7148 dyz : 0.000000
7149 dx2y2 : 0.019183
7150 dxy : 0.092328
7151
7152 2 O s : 0.002528 s : 0.002528
7153 pz : 0.054280 p : 0.112745
7154 px : 0.004186
7155 py : 0.054280
7156 dz2 : 0.000535 d : 0.043292
7157 dxz : 0.020575
7158 dyz : 0.000000
7159 dx2y2 : 0.001606
7160 dxy : 0.020575
7161
7162
7163---------------------------------
7164LOEWDIN BOND ORDERS (THRESH 0.050000)
7165---------------------------------
7166B( 0-Zn, 1-C ) : 0.7288 B( 0-Zn, 2-O ) : 0.1474 B( 1-C , 2-O ) : 3.2725
7167
7168
7169----------------------------------
7170LOEWDIN ORBITAL POPULATIONS PER MO
7171----------------------------------
7172THRESHOLD FOR PRINTING IS 0.1%%
7173 0 1 2 3 4 5
7174 -353.35968 -44.42640 -39.00379 -39.00379 -39.00282 -20.65217
7175 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
7176 -------- -------- -------- -------- -------- --------
7177 0Zn 1s 97.0 2.8 0.0 0.0 0.0 0.0
7178 0Zn 2s 3.0 92.0 0.0 0.0 0.0 0.0
7179 0Zn 3s 0.0 5.0 0.0 0.0 0.0 0.0
7180 0Zn 1pz 0.0 0.0 95.5 0.3 0.0 0.0
7181 0Zn 1px 0.0 0.0 0.0 0.0 95.8 0.0
7182 0Zn 1py 0.0 0.0 0.3 95.5 0.0 0.0
7183 0Zn 2pz 0.0 0.0 4.1 0.0 0.0 0.0
7184 0Zn 2px 0.0 0.0 0.0 0.0 4.1 0.0
7185 0Zn 2py 0.0 0.0 0.0 4.1 0.0 0.0
7186 2O 1s 0.0 0.0 0.0 0.0 0.0 95.8
7187 2O 2s 0.0 0.0 0.0 0.0 0.0 3.8
7188 2O 3s 0.0 0.0 0.0 0.0 0.0 0.2
7189
7190 6 7 8 9 10 11
7191 -11.39604 -5.71147 -3.91961 -3.91961 -3.91997 -1.45578
7192 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
7193 -------- -------- -------- -------- -------- --------
7194 0Zn 1s 0.0 0.2 0.0 0.0 0.0 0.0
7195 0Zn 2s 0.0 4.9 0.0 0.0 0.0 0.0
7196 0Zn 3s 0.0 89.2 0.0 0.0 0.0 0.0
7197 0Zn 4s 0.0 3.7 0.0 0.0 0.0 0.0
7198 0Zn 5s 0.0 0.3 0.0 0.0 0.0 0.1
7199 0Zn 1pz 0.0 0.0 0.0 4.0 0.0 0.0
7200 0Zn 1px 0.0 0.0 4.0 0.0 0.0 0.0
7201 0Zn 1py 0.0 0.0 0.0 0.0 4.0 0.0
7202 0Zn 2pz 0.0 0.0 0.0 93.8 0.3 0.0
7203 0Zn 2px 0.0 0.0 93.9 0.0 0.0 0.0
7204 0Zn 2py 0.0 0.0 0.0 0.3 93.8 0.0
7205 0Zn 3pz 0.0 0.0 0.0 1.8 0.0 0.0
7206 0Zn 3px 0.0 0.0 1.8 0.0 0.0 0.0
7207 0Zn 3py 0.0 0.0 0.0 0.0 1.8 0.0
7208 0Zn 4px 0.0 0.0 0.0 0.0 0.0 0.5
7209 1C 1s 95.9 0.0 0.0 0.0 0.0 0.8
7210 1C 2s 3.0 0.0 0.0 0.0 0.0 7.8
7211 1C 3s 0.2 0.0 0.0 0.0 0.0 5.1
7212 1C 1px 0.0 0.0 0.0 0.0 0.0 9.4
7213 1C 2px 0.0 0.2 0.1 0.0 0.0 6.4
7214 1C 1dz2 0.0 0.0 0.0 0.0 0.0 0.6
7215 1C 1dx2y2 0.0 0.0 0.0 0.0 0.0 1.7
7216 1C 4s 0.0 0.1 0.0 0.0 0.0 2.4
7217 1C 2dz2 0.0 0.3 0.0 0.0 0.0 0.5
7218 1C 2dx2y2 0.0 1.0 0.1 0.0 0.0 1.4
7219 2O 1s 0.0 0.0 0.0 0.0 0.0 2.4
7220 2O 2s 0.0 0.0 0.0 0.0 0.0 30.2
7221 2O 3s 0.0 0.0 0.0 0.0 0.0 19.8
7222 2O 1px 0.0 0.0 0.0 0.0 0.0 3.5
7223 2O 2px 0.3 0.0 0.0 0.0 0.0 2.5
7224 2O 1dx2y2 0.0 0.0 0.0 0.0 0.0 0.2
7225 2O 4s 0.0 0.0 0.0 0.0 0.0 3.9
7226 2O 3px 0.0 0.0 0.0 0.0 0.0 0.4
7227 2O 2dz2 0.1 0.0 0.0 0.0 0.0 0.1
7228 2O 2dx2y2 0.3 0.0 0.0 0.0 0.0 0.2
7229
7230 12 13 14 15 16 17
7231 -0.86948 -0.86156 -0.86156 -0.86010 -0.86010 -0.78128
7232 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
7233 -------- -------- -------- -------- -------- --------
7234 0Zn 4s 0.0 0.0 0.0 0.0 0.0 0.6
7235 0Zn 5s 0.0 0.0 0.0 0.0 0.0 0.3
7236 0Zn 1dz2 18.3 59.3 0.0 0.0 0.0 0.7
7237 0Zn 1dxz 0.0 0.0 0.0 12.6 65.9 0.0
7238 0Zn 1dyz 0.0 0.0 79.1 0.0 0.0 0.0
7239 0Zn 1dx2y2 55.0 19.8 0.0 0.0 0.0 2.2
7240 0Zn 1dxy 0.0 0.0 0.0 65.9 12.6 0.0
7241 0Zn 2dz2 5.2 15.6 0.0 0.0 0.0 0.1
7242 0Zn 2dxz 0.0 0.0 0.0 3.4 17.5 0.0
7243 0Zn 2dyz 0.0 0.0 20.9 0.0 0.0 0.0
7244 0Zn 2dx2y2 15.6 5.2 0.0 0.0 0.0 0.3
7245 0Zn 2dxy 0.0 0.0 0.0 17.5 3.4 0.0
7246 0Zn 3px 0.0 0.0 0.0 0.0 0.0 0.7
7247 0Zn 4px 0.0 0.0 0.0 0.0 0.0 0.1
7248 1C 1s 0.1 0.0 0.0 0.0 0.0 1.1
7249 1C 2s 1.3 0.0 0.0 0.0 0.0 11.8
7250 1C 3s 0.7 0.0 0.0 0.0 0.0 2.3
7251 1C 1px 0.8 0.0 0.0 0.0 0.0 0.3
7252 1C 2pz 0.0 0.0 0.0 0.0 0.1 0.0
7253 1C 2px 0.9 0.0 0.0 0.0 0.0 3.4
7254 1C 2py 0.0 0.0 0.0 0.1 0.0 0.0
7255 1C 4s 0.2 0.0 0.0 0.0 0.0 0.3
7256 1C 2dz2 0.0 0.0 0.0 0.0 0.0 0.6
7257 1C 2dxz 0.0 0.0 0.0 0.0 0.2 0.0
7258 1C 2dx2y2 0.0 0.0 0.0 0.0 0.0 1.7
7259 1C 2dxy 0.0 0.0 0.0 0.2 0.0 0.0
7260 2O 1s 0.0 0.0 0.0 0.0 0.0 0.6
7261 2O 2s 0.3 0.0 0.0 0.0 0.0 10.2
7262 2O 3s 0.1 0.0 0.0 0.0 0.0 5.3
7263 2O 1px 0.2 0.0 0.0 0.0 0.0 29.0
7264 2O 2px 0.5 0.0 0.0 0.0 0.0 23.0
7265 2O 1dz2 0.0 0.0 0.0 0.0 0.0 0.1
7266 2O 1dx2y2 0.0 0.0 0.0 0.0 0.0 0.3
7267 2O 4s 0.0 0.0 0.0 0.0 0.0 0.4
7268 2O 3px 0.3 0.0 0.0 0.0 0.0 3.5
7269 2O 2dz2 0.1 0.0 0.0 0.0 0.0 0.3
7270 2O 2dx2y2 0.2 0.0 0.0 0.0 0.0 0.9
7271
7272 18 19 20 21 22 23
7273 -0.61252 -0.61173 -0.61173 -0.33085 -0.20610 -0.20610
7274 2.00000 2.00000 2.00000 0.66667 0.66667 0.66667
7275 -------- -------- -------- -------- -------- --------
7276 0Zn 3s 0.6 0.0 0.0 3.4 0.0 0.0
7277 0Zn 4s 3.9 0.0 0.0 36.5 0.0 0.0
7278 0Zn 5s 2.6 0.0 0.0 30.5 0.0 0.0
7279 0Zn 2pz 0.0 0.0 0.0 0.0 0.7 0.0
7280 0Zn 2px 0.2 0.0 0.0 0.2 0.0 0.0
7281 0Zn 2py 0.0 0.0 0.0 0.0 0.0 0.7
7282 0Zn 1dz2 0.7 0.0 0.0 0.1 0.0 0.0
7283 0Zn 1dxz 0.0 0.1 0.0 0.0 0.1 0.0
7284 0Zn 1dx2y2 2.0 0.0 0.0 0.2 0.0 0.0
7285 0Zn 1dxy 0.0 0.0 0.1 0.0 0.0 0.1
7286 0Zn 3pz 0.0 0.1 0.0 0.0 26.3 0.0
7287 0Zn 3px 4.3 0.0 0.0 12.4 0.0 0.0
7288 0Zn 3py 0.0 0.0 0.1 0.0 0.0 26.3
7289 0Zn 4pz 0.0 0.1 0.0 0.0 31.3 0.0
7290 0Zn 4px 1.6 0.0 0.0 5.2 0.0 0.0
7291 0Zn 4py 0.0 0.0 0.1 0.0 0.0 31.3
7292 1C 1s 0.7 0.0 0.0 0.1 0.0 0.0
7293 1C 2s 7.5 0.0 0.0 2.4 0.0 0.0
7294 1C 3s 9.9 0.0 0.0 0.4 0.0 0.0
7295 1C 1pz 0.0 13.9 0.0 0.0 7.2 0.0
7296 1C 1px 28.0 0.0 0.0 2.1 0.0 0.0
7297 1C 1py 0.0 0.0 13.9 0.0 0.0 7.2
7298 1C 2pz 0.0 8.8 0.0 0.0 9.2 0.0
7299 1C 2px 6.8 0.0 0.0 0.5 0.0 0.0
7300 1C 2py 0.0 0.0 8.8 0.0 0.0 9.2
7301 1C 1dxz 0.0 1.8 0.0 0.0 0.9 0.0
7302 1C 1dx2y2 0.2 0.0 0.0 0.1 0.0 0.0
7303 1C 1dxy 0.0 0.0 1.8 0.0 0.0 0.9
7304 1C 4s 6.0 0.0 0.0 0.8 0.0 0.0
7305 1C 2dz2 0.4 0.0 0.0 0.9 0.0 0.0
7306 1C 2dxz 0.0 2.1 0.0 0.0 12.9 0.0
7307 1C 2dx2y2 1.1 0.0 0.0 2.8 0.0 0.0
7308 1C 2dxy 0.0 0.0 2.1 0.0 0.0 12.9
7309 2O 3s 0.7 0.0 0.0 0.1 0.0 0.0
7310 2O 1pz 0.0 40.6 0.0 0.0 5.5 0.0
7311 2O 1px 12.7 0.0 0.0 0.3 0.0 0.0
7312 2O 1py 0.0 0.0 40.6 0.0 0.0 5.5
7313 2O 2pz 0.0 27.7 0.0 0.0 1.2 0.0
7314 2O 2px 1.4 0.0 0.0 0.0 0.0 0.0
7315 2O 2py 0.0 0.0 27.7 0.0 0.0 1.2
7316 2O 1dxz 0.0 0.3 0.0 0.0 0.1 0.0
7317 2O 1dxy 0.0 0.0 0.3 0.0 0.0 0.1
7318 2O 4s 3.2 0.0 0.0 0.2 0.0 0.0
7319 2O 3pz 0.0 3.4 0.0 0.0 1.5 0.0
7320 2O 3px 2.2 0.0 0.0 0.3 0.0 0.0
7321 2O 3py 0.0 0.0 3.4 0.0 0.0 1.5
7322 2O 2dz2 0.8 0.0 0.0 0.1 0.0 0.0
7323 2O 2dxz 0.0 1.1 0.0 0.0 3.0 0.0
7324 2O 2dx2y2 2.4 0.0 0.0 0.2 0.0 0.0
7325 2O 2dxy 0.0 0.0 1.1 0.0 0.0 3.0
7326
7327 24 25 26 27 28 29
7328 -0.00541 -0.00631 -0.00631 0.04425 0.09803 0.11158
7329 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
7330 -------- -------- -------- -------- -------- --------
7331 0Zn 3s 0.1 0.0 0.0 0.7 0.4 0.0
7332 0Zn 4s 0.2 0.0 0.0 9.3 12.5 0.0
7333 0Zn 5s 8.0 0.0 0.0 25.4 15.4 0.0
7334 0Zn 1dz2 0.1 0.0 0.0 0.0 0.0 0.0
7335 0Zn 1dxz 0.0 0.0 0.5 0.0 0.0 0.0
7336 0Zn 1dx2y2 0.4 0.0 0.0 0.0 0.0 0.0
7337 0Zn 1dxy 0.0 0.5 0.0 0.0 0.0 0.0
7338 0Zn 2dz2 0.1 0.0 0.0 0.0 0.0 0.0
7339 0Zn 2dxz 0.0 0.0 0.3 0.0 0.0 0.0
7340 0Zn 2dx2y2 0.3 0.0 0.0 0.0 0.0 0.0
7341 0Zn 2dxy 0.0 0.3 0.0 0.0 0.0 0.1
7342 0Zn 3pz 0.0 0.0 1.9 0.0 0.0 0.0
7343 0Zn 3px 1.2 0.0 0.0 0.2 0.5 0.0
7344 0Zn 3py 0.0 1.9 0.0 0.0 0.0 1.6
7345 0Zn 4pz 0.0 0.0 43.8 0.0 0.0 0.0
7346 0Zn 4px 82.3 0.0 0.0 1.8 3.0 0.0
7347 0Zn 4py 0.0 43.8 0.0 0.0 0.0 0.3
7348 1C 2s 2.3 0.0 0.0 0.0 0.1 0.0
7349 1C 3s 1.4 0.0 0.0 0.0 1.1 0.0
7350 1C 1pz 0.0 0.0 18.6 0.0 0.0 0.0
7351 1C 1px 1.3 0.0 0.0 0.1 0.2 0.0
7352 1C 1py 0.0 18.6 0.0 0.0 0.0 3.4
7353 1C 2pz 0.0 0.0 12.3 0.0 0.0 0.0
7354 1C 2px 0.1 0.0 0.0 1.5 1.7 0.0
7355 1C 2py 0.0 12.3 0.0 0.0 0.0 0.0
7356 1C 1dz2 0.0 0.0 0.0 0.2 0.0 0.0
7357 1C 1dxz 0.0 0.0 1.1 0.0 0.0 0.0
7358 1C 1dx2y2 0.0 0.0 0.0 0.5 0.0 0.0
7359 1C 1dxy 0.0 1.1 0.0 0.0 0.0 0.0
7360 1C 4s 0.2 0.0 0.0 10.9 3.6 0.0
7361 1C 2dz2 0.0 0.0 0.0 4.3 0.3 0.0
7362 1C 2dxz 0.0 0.0 3.3 0.0 0.0 0.0
7363 1C 2dx2y2 0.0 0.0 0.0 13.0 1.0 0.0
7364 1C 2dxy 0.0 3.3 0.0 0.0 0.0 0.9
7365 2O 2s 0.0 0.0 0.0 1.8 0.6 0.0
7366 2O 3s 0.6 0.0 0.0 0.0 0.0 0.0
7367 2O 1pz 0.0 0.0 7.8 0.0 0.0 0.0
7368 2O 1px 0.1 0.0 0.0 0.0 0.8 0.0
7369 2O 1py 0.0 7.8 0.0 0.0 0.0 1.0
7370 2O 2pz 0.0 0.0 1.9 0.0 0.0 0.0
7371 2O 2px 0.2 0.0 0.0 0.1 0.4 0.0
7372 2O 2py 0.0 1.9 0.0 0.0 0.0 0.4
7373 2O 1dxz 0.0 0.0 0.3 0.0 0.0 0.0
7374 2O 1dxy 0.0 0.3 0.0 0.0 0.0 0.1
7375 2O 4s 0.0 0.0 0.0 16.6 2.3 0.0
7376 2O 3pz 0.0 0.0 1.6 0.0 0.0 0.0
7377 2O 3px 0.2 0.0 0.0 13.2 55.3 0.0
7378 2O 3py 0.0 1.6 0.0 0.0 0.0 90.4
7379 2O 2dz2 0.2 0.0 0.0 0.1 0.2 0.0
7380 2O 2dxz 0.0 0.0 6.7 0.0 0.0 0.0
7381 2O 2dx2y2 0.5 0.0 0.0 0.2 0.6 0.0
7382 2O 2dxy 0.0 6.7 0.0 0.0 0.0 1.7
7383
7384 30 31 32 33 34 35
7385 0.11158 0.15244 0.14756 0.14756 0.16819 0.23131
7386 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
7387 -------- -------- -------- -------- -------- --------
7388 0Zn 4s 0.0 3.6 0.0 0.0 0.4 0.0
7389 0Zn 5s 0.0 16.5 0.0 0.0 0.0 0.0
7390 0Zn 2pz 0.0 0.0 0.0 1.0 0.0 0.0
7391 0Zn 2px 0.0 0.1 0.0 0.0 0.8 0.0
7392 0Zn 2py 0.0 0.0 1.0 0.0 0.0 0.0
7393 0Zn 1dz2 0.0 0.0 0.0 0.0 0.1 0.2
7394 0Zn 1dx2y2 0.0 0.0 0.0 0.0 0.3 0.1
7395 0Zn 2dz2 0.0 0.0 0.0 0.0 0.1 0.1
7396 0Zn 2dx2y2 0.0 0.0 0.0 0.0 0.4 0.0
7397 0Zn 3pz 1.6 0.0 0.0 56.5 0.0 0.0
7398 0Zn 3px 0.0 5.3 0.0 0.0 40.2 0.0
7399 0Zn 3py 0.0 0.0 56.5 0.0 0.0 0.0
7400 0Zn 4pz 0.3 0.0 0.0 24.1 0.0 0.0
7401 0Zn 4px 0.0 0.4 0.0 0.0 2.1 0.0
7402 0Zn 4py 0.0 0.0 24.1 0.0 0.0 0.0
7403 1C 1s 0.0 0.1 0.0 0.0 0.2 0.0
7404 1C 2s 0.0 1.1 0.0 0.0 7.5 0.0
7405 1C 3s 0.0 0.7 0.0 0.0 2.2 0.0
7406 1C 1pz 3.4 0.0 0.0 5.9 0.0 0.0
7407 1C 1px 0.0 0.5 0.0 0.0 3.4 0.0
7408 1C 1py 0.0 0.0 5.9 0.0 0.0 0.0
7409 1C 2pz 0.0 0.0 0.0 1.2 0.0 0.0
7410 1C 2px 0.0 0.1 0.0 0.0 5.7 0.0
7411 1C 2py 0.0 0.0 1.2 0.0 0.0 0.0
7412 1C 1dz2 0.0 0.1 0.0 0.0 0.3 1.3
7413 1C 1dx2y2 0.0 0.2 0.0 0.0 0.9 0.4
7414 1C 4s 0.0 20.9 0.0 0.0 21.1 0.0
7415 1C 2dz2 0.0 1.8 0.0 0.0 0.1 67.1
7416 1C 2dxz 0.9 0.0 0.0 2.3 0.0 0.0
7417 1C 2dx2y2 0.0 5.4 0.0 0.0 0.2 22.4
7418 1C 2dxy 0.0 0.0 2.3 0.0 0.0 0.0
7419 2O 2s 0.0 0.6 0.0 0.0 1.6 0.0
7420 2O 3s 0.0 0.1 0.0 0.0 0.4 0.0
7421 2O 1pz 1.0 0.0 0.0 2.3 0.0 0.0
7422 2O 1px 0.0 0.0 0.0 0.0 0.4 0.0
7423 2O 1py 0.0 0.0 2.3 0.0 0.0 0.0
7424 2O 2pz 0.4 0.0 0.0 0.8 0.0 0.0
7425 2O 2px 0.0 0.6 0.0 0.0 0.1 0.0
7426 2O 2py 0.0 0.0 0.8 0.0 0.0 0.0
7427 2O 1dxz 0.1 0.0 0.0 0.2 0.0 0.0
7428 2O 1dxy 0.0 0.0 0.2 0.0 0.0 0.0
7429 2O 4s 0.0 12.2 0.0 0.0 11.1 0.0
7430 2O 3pz 90.4 0.0 0.0 0.8 0.0 0.0
7431 2O 3px 0.0 19.8 0.0 0.0 0.1 0.0
7432 2O 3py 0.0 0.0 0.8 0.0 0.0 0.0
7433 2O 2dz2 0.0 2.4 0.0 0.0 0.0 6.2
7434 2O 2dxz 1.7 0.0 0.0 4.9 0.0 0.0
7435 2O 2dx2y2 0.0 7.3 0.0 0.0 0.0 2.1
7436 2O 2dxy 0.0 0.0 4.9 0.0 0.0 0.0
7437
7438 36 37 38 39 40 41
7439 0.23131 0.32683 0.41383 0.41383 0.52686 0.57939
7440 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
7441 -------- -------- -------- -------- -------- --------
7442 0Zn 3s 0.0 0.2 0.0 0.0 0.0 0.0
7443 0Zn 4s 0.0 0.0 0.0 0.0 6.8 0.0
7444 0Zn 2px 0.0 0.4 0.0 0.0 0.0 0.0
7445 0Zn 1dz2 0.0 0.0 0.0 0.0 0.2 0.1
7446 0Zn 1dxz 0.0 0.0 1.6 0.0 0.0 0.0
7447 0Zn 1dyz 0.2 0.0 0.0 0.0 0.0 0.0
7448 0Zn 1dx2y2 0.0 0.0 0.0 0.0 0.7 0.0
7449 0Zn 1dxy 0.0 0.0 0.0 1.6 0.0 0.0
7450 0Zn 2dz2 0.0 0.0 0.0 0.0 0.5 0.3
7451 0Zn 2dxz 0.0 0.0 2.3 0.0 0.0 0.0
7452 0Zn 2dyz 0.2 0.0 0.0 0.0 0.0 0.0
7453 0Zn 2dx2y2 0.0 0.0 0.0 0.0 1.4 0.1
7454 0Zn 2dxy 0.0 0.0 0.0 2.3 0.0 0.0
7455 0Zn 3pz 0.0 0.0 9.7 0.2 0.0 0.0
7456 0Zn 3px 0.0 16.5 0.0 0.0 7.0 0.0
7457 0Zn 3py 0.0 0.0 0.2 9.7 0.0 0.0
7458 0Zn 4px 0.0 2.0 0.0 0.0 0.3 0.0
7459 1C 2s 0.0 0.1 0.0 0.0 2.6 0.0
7460 1C 3s 0.0 1.4 0.0 0.0 32.3 0.0
7461 1C 1pz 0.0 0.0 4.5 0.1 0.0 0.0
7462 1C 1px 0.0 0.1 0.0 0.0 0.4 0.0
7463 1C 1py 0.0 0.0 0.1 4.5 0.0 0.0
7464 1C 2pz 0.0 0.0 0.2 0.0 0.0 0.0
7465 1C 2px 0.0 0.0 0.0 0.0 7.6 0.0
7466 1C 2py 0.0 0.0 0.0 0.2 0.0 0.0
7467 1C 1dz2 0.0 0.6 0.0 0.0 1.0 0.1
7468 1C 1dyz 1.8 0.0 0.0 0.0 0.0 0.0
7469 1C 1dx2y2 0.0 1.9 0.0 0.0 2.9 0.0
7470 1C 4s 0.0 5.0 0.0 0.0 5.3 0.0
7471 1C 2dz2 0.0 5.4 0.0 0.0 1.3 6.3
7472 1C 2dxz 0.0 0.0 69.2 1.4 0.0 0.0
7473 1C 2dyz 89.5 0.0 0.0 0.0 0.0 0.0
7474 1C 2dx2y2 0.0 16.1 0.0 0.0 3.9 2.1
7475 1C 2dxy 0.0 0.0 1.4 69.2 0.0 0.0
7476 2O 2s 0.0 0.8 0.0 0.0 0.6 0.0
7477 2O 3s 0.0 2.9 0.0 0.0 0.3 0.0
7478 2O 1pz 0.0 0.0 10.0 0.2 0.0 0.0
7479 2O 1px 0.0 3.9 0.0 0.0 3.6 0.0
7480 2O 1py 0.0 0.0 0.2 10.0 0.0 0.0
7481 2O 2pz 0.0 0.0 0.1 0.0 0.0 0.0
7482 2O 2px 0.0 0.4 0.0 0.0 4.6 0.0
7483 2O 2py 0.0 0.0 0.0 0.1 0.0 0.0
7484 2O 1dz2 0.0 0.0 0.0 0.0 0.1 2.2
7485 2O 1dxz 0.0 0.0 0.2 0.0 0.0 0.0
7486 2O 1dx2y2 0.0 0.1 0.0 0.0 0.4 0.7
7487 2O 1dxy 0.0 0.0 0.0 0.2 0.0 0.0
7488 2O 4s 0.0 31.2 0.0 0.0 0.9 0.0
7489 2O 3px 0.0 0.2 0.0 0.0 0.1 0.0
7490 2O 2dz2 0.0 2.6 0.0 0.0 3.8 66.0
7491 2O 2dyz 8.2 0.0 0.0 0.0 0.0 0.0
7492 2O 2dx2y2 0.0 7.9 0.0 0.0 11.4 22.0
7493
7494 42 43 44 45 46 47
7495 0.57939 0.61995 0.61995 0.60402 0.71521 0.71158
7496 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
7497 -------- -------- -------- -------- -------- --------
7498 0Zn 4s 0.0 0.3 0.0 0.0 5.9 0.0
7499 0Zn 5s 0.0 0.2 0.0 0.0 0.2 0.0
7500 0Zn 1dz2 0.0 0.3 0.0 0.0 0.0 0.0
7501 0Zn 1dxz 0.0 0.0 0.3 0.0 0.0 0.0
7502 0Zn 1dyz 0.2 0.0 0.0 0.0 0.0 0.0
7503 0Zn 1dx2y2 0.0 0.8 0.0 0.0 0.0 0.0
7504 0Zn 1dxy 0.0 0.0 0.0 0.3 0.0 0.0
7505 0Zn 2dz2 0.0 0.6 0.0 0.0 0.0 0.0
7506 0Zn 2dxz 0.0 0.0 0.5 0.0 0.0 0.0
7507 0Zn 2dyz 0.4 0.0 0.0 0.0 0.0 0.0
7508 0Zn 2dx2y2 0.0 1.7 0.0 0.0 0.0 0.0
7509 0Zn 2dxy 0.0 0.0 0.0 0.5 0.0 0.0
7510 0Zn 3pz 0.0 0.0 1.1 0.0 0.0 0.1
7511 0Zn 3px 0.0 1.8 0.0 0.0 1.3 0.0
7512 0Zn 3py 0.0 0.0 0.0 1.1 0.0 0.0
7513 0Zn 4px 0.0 0.1 0.0 0.0 0.4 0.0
7514 1C 1s 0.0 0.1 0.0 0.0 0.0 0.0
7515 1C 2s 0.0 0.1 0.0 0.0 1.9 0.0
7516 1C 3s 0.0 0.6 0.0 0.0 0.1 0.0
7517 1C 1pz 0.0 0.0 1.9 0.0 0.0 43.2
7518 1C 1px 0.0 13.3 0.0 0.0 1.2 0.0
7519 1C 1py 0.0 0.0 0.0 1.9 0.0 0.0
7520 1C 2pz 0.0 0.0 38.0 0.0 0.0 21.2
7521 1C 2px 0.0 11.5 0.0 0.0 9.2 0.0
7522 1C 2py 0.0 0.0 0.0 38.0 0.0 0.0
7523 1C 1dz2 0.0 2.2 0.0 0.0 0.4 0.0
7524 1C 1dxz 0.0 0.0 3.9 0.0 0.0 0.2
7525 1C 1dyz 0.1 0.0 0.0 0.0 0.0 0.0
7526 1C 1dx2y2 0.0 6.5 0.0 0.0 1.1 0.0
7527 1C 1dxy 0.0 0.0 0.0 3.9 0.0 0.0
7528 1C 4s 0.0 0.4 0.0 0.0 18.9 0.0
7529 1C 2dz2 0.0 0.9 0.0 0.0 6.4 0.0
7530 1C 2dxz 0.0 0.0 0.2 0.0 0.0 1.5
7531 1C 2dyz 8.4 0.0 0.0 0.0 0.0 0.0
7532 1C 2dx2y2 0.0 2.7 0.0 0.0 19.3 0.0
7533 1C 2dxy 0.0 0.0 0.0 0.2 0.0 0.0
7534 2O 1s 0.0 0.3 0.0 0.0 0.1 0.0
7535 2O 2s 0.0 10.4 0.0 0.0 7.9 0.0
7536 2O 3s 0.0 0.7 0.0 0.0 0.3 0.0
7537 2O 1pz 0.0 0.0 2.8 0.0 0.0 0.0
7538 2O 1px 0.0 1.5 0.0 0.0 0.1 0.0
7539 2O 1py 0.0 0.0 0.0 2.8 0.0 0.0
7540 2O 2pz 0.0 0.0 3.6 0.0 0.0 0.2
7541 2O 2px 0.0 4.1 0.0 0.0 0.4 0.0
7542 2O 2py 0.0 0.0 0.0 3.6 0.0 0.0
7543 2O 1dz2 0.0 1.1 0.0 0.0 0.1 0.0
7544 2O 1dxz 0.0 0.0 2.8 0.0 0.0 0.0
7545 2O 1dyz 2.9 0.0 0.0 0.0 0.0 0.0
7546 2O 1dx2y2 0.0 3.4 0.0 0.0 0.4 0.0
7547 2O 1dxy 0.0 0.0 0.0 2.8 0.0 0.0
7548 2O 4s 0.0 1.6 0.0 0.0 11.4 0.0
7549 2O 3pz 0.0 0.0 1.9 0.0 0.0 0.2
7550 2O 3px 0.0 2.4 0.0 0.0 0.4 0.0
7551 2O 3py 0.0 0.0 0.0 1.9 0.0 0.0
7552 2O 2dz2 0.0 7.6 0.0 0.0 3.2 0.0
7553 2O 2dxz 0.0 0.0 43.0 0.0 0.0 33.4
7554 2O 2dyz 88.1 0.0 0.0 0.0 0.0 0.0
7555 2O 2dx2y2 0.0 22.8 0.0 0.0 9.5 0.0
7556 2O 2dxy 0.0 0.0 0.0 43.0 0.0 0.0
7557
7558 48 49 50 51 52 53
7559 0.71158 0.89313 1.07513 1.43393 1.43393 1.52456
7560 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
7561 -------- -------- -------- -------- -------- --------
7562 0Zn 4s 0.0 7.8 1.7 0.0 0.0 0.0
7563 0Zn 5s 0.0 0.1 0.1 0.0 0.0 0.0
7564 0Zn 1dz2 0.0 0.8 0.1 15.4 0.0 0.0
7565 0Zn 1dyz 0.0 0.0 0.0 0.0 20.5 0.0
7566 0Zn 1dx2y2 0.0 2.3 0.3 5.1 0.0 0.0
7567 0Zn 1dxy 0.0 0.0 0.0 0.0 0.0 8.2
7568 0Zn 2dz2 0.0 2.4 0.4 58.9 0.0 0.0
7569 0Zn 2dyz 0.0 0.0 0.0 0.0 78.5 0.0
7570 0Zn 2dx2y2 0.0 7.1 1.3 19.6 0.0 0.0
7571 0Zn 2dxy 0.0 0.0 0.0 0.0 0.0 32.6
7572 0Zn 3px 0.0 2.3 0.0 0.0 0.0 0.0
7573 0Zn 4px 0.0 0.1 0.0 0.0 0.0 0.0
7574 1C 1s 0.0 0.4 0.1 0.0 0.0 0.0
7575 1C 2s 0.0 24.8 9.2 0.0 0.0 0.0
7576 1C 3s 0.0 29.0 0.0 0.0 0.0 0.0
7577 1C 1px 0.0 1.5 28.6 0.0 0.0 0.0
7578 1C 1py 43.2 0.0 0.0 0.0 0.0 0.0
7579 1C 2px 0.0 7.8 23.1 0.0 0.0 0.0
7580 1C 2py 21.2 0.0 0.0 0.0 0.0 4.3
7581 1C 1dz2 0.0 0.0 0.9 0.1 0.0 0.0
7582 1C 1dyz 0.0 0.0 0.0 0.0 0.1 0.0
7583 1C 1dx2y2 0.0 0.1 2.8 0.0 0.0 0.0
7584 1C 1dxy 0.2 0.0 0.0 0.0 0.0 3.7
7585 1C 4s 0.0 0.0 0.2 0.0 0.0 0.0
7586 1C 2dz2 0.0 0.7 0.2 0.4 0.0 0.0
7587 1C 2dyz 0.0 0.0 0.0 0.0 0.5 0.0
7588 1C 2dx2y2 0.0 2.0 0.6 0.1 0.0 0.0
7589 1C 2dxy 1.5 0.0 0.0 0.0 0.0 0.0
7590 2O 2s 0.0 0.8 0.1 0.0 0.0 0.0
7591 2O 3s 0.0 0.6 0.2 0.0 0.0 0.0
7592 2O 1px 0.0 4.3 16.7 0.0 0.0 0.0
7593 2O 1py 0.0 0.0 0.0 0.0 0.0 18.2
7594 2O 2px 0.0 1.6 0.2 0.0 0.0 0.0
7595 2O 2py 0.2 0.0 0.0 0.0 0.0 31.7
7596 2O 1dz2 0.0 0.3 1.2 0.0 0.0 0.0
7597 2O 1dx2y2 0.0 0.8 3.7 0.0 0.0 0.0
7598 2O 1dxy 0.0 0.0 0.0 0.0 0.0 0.3
7599 2O 4s 0.0 0.4 0.0 0.0 0.0 0.0
7600 2O 3px 0.0 1.0 0.2 0.0 0.0 0.0
7601 2O 3py 0.2 0.0 0.0 0.0 0.0 0.0
7602 2O 2dz2 0.0 0.2 2.0 0.2 0.0 0.0
7603 2O 2dyz 0.0 0.0 0.0 0.0 0.3 0.0
7604 2O 2dx2y2 0.0 0.7 5.9 0.1 0.0 0.0
7605 2O 2dxy 33.4 0.0 0.0 0.0 0.0 0.9
7606
7607 54 55 56 57 58 59
7608 1.52456 1.61536 1.64204 1.64204 1.74064 1.88665
7609 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
7610 -------- -------- -------- -------- -------- --------
7611 0Zn 4s 0.0 1.4 0.0 0.0 4.1 0.0
7612 0Zn 1dz2 0.0 0.0 0.0 0.0 3.4 0.0
7613 0Zn 1dxz 8.2 0.0 10.4 0.0 0.0 0.0
7614 0Zn 1dx2y2 0.0 0.0 0.0 0.0 10.2 0.0
7615 0Zn 1dxy 0.0 0.0 0.0 10.4 0.0 0.0
7616 0Zn 2dz2 0.0 0.0 0.0 0.0 14.1 0.0
7617 0Zn 2dxz 32.6 0.0 42.5 0.0 0.0 0.0
7618 0Zn 2dx2y2 0.0 0.0 0.0 0.0 42.2 0.0
7619 0Zn 2dxy 0.0 0.0 0.0 42.5 0.0 0.0
7620 0Zn 3pz 0.1 0.0 0.7 0.0 0.0 0.0
7621 0Zn 3px 0.0 0.1 0.0 0.0 3.2 0.0
7622 0Zn 3py 0.0 0.0 0.0 0.7 0.0 0.0
7623 1C 2s 0.0 8.6 0.0 0.0 0.0 0.0
7624 1C 3s 0.0 2.8 0.0 0.0 1.8 0.0
7625 1C 1pz 0.0 0.0 0.1 0.0 0.0 0.0
7626 1C 1px 0.0 0.1 0.0 0.0 0.3 0.0
7627 1C 1py 0.0 0.0 0.0 0.1 0.0 0.0
7628 1C 2pz 4.3 0.0 0.1 0.0 0.0 0.0
7629 1C 2px 0.0 0.0 0.0 0.0 10.9 0.0
7630 1C 2py 0.0 0.0 0.0 0.1 0.0 0.0
7631 1C 1dz2 0.0 1.2 0.0 0.0 0.9 72.2
7632 1C 1dxz 3.7 0.0 6.5 0.0 0.0 0.0
7633 1C 1dx2y2 0.0 3.6 0.0 0.0 2.8 24.1
7634 1C 1dxy 0.0 0.0 0.0 6.5 0.0 0.0
7635 1C 4s 0.0 0.8 0.0 0.0 0.0 0.0
7636 1C 2dz2 0.0 0.8 0.0 0.0 0.1 1.0
7637 1C 2dxz 0.0 0.0 5.8 0.0 0.0 0.0
7638 1C 2dx2y2 0.0 2.3 0.0 0.0 0.3 0.3
7639 1C 2dxy 0.0 0.0 0.0 5.8 0.0 0.0
7640 2O 2s 0.0 3.2 0.0 0.0 1.6 0.0
7641 2O 3s 0.0 2.6 0.0 0.0 0.0 0.0
7642 2O 1pz 18.2 0.0 11.5 0.0 0.0 0.0
7643 2O 1px 0.0 8.1 0.0 0.0 2.4 0.0
7644 2O 1py 0.0 0.0 0.0 11.5 0.0 0.0
7645 2O 2pz 31.7 0.0 22.1 0.0 0.0 0.0
7646 2O 2px 0.0 49.2 0.0 0.0 0.9 0.0
7647 2O 2py 0.0 0.0 0.0 22.1 0.0 0.0
7648 2O 1dz2 0.0 2.0 0.0 0.0 0.1 1.1
7649 2O 1dxz 0.3 0.0 0.1 0.0 0.0 0.0
7650 2O 1dx2y2 0.0 5.9 0.0 0.0 0.3 0.4
7651 2O 4s 0.0 3.4 0.0 0.0 0.2 0.0
7652 2O 3px 0.0 0.3 0.0 0.0 0.1 0.0
7653 2O 2dz2 0.0 1.0 0.0 0.0 0.0 0.6
7654 2O 2dxz 0.9 0.0 0.0 0.0 0.0 0.0
7655 2O 2dx2y2 0.0 3.0 0.0 0.0 0.1 0.2
7656
7657 60 61 62 63 64 65
7658 1.88665 2.03228 2.02223 2.02223 2.70401 3.04661
7659 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
7660 -------- -------- -------- -------- -------- --------
7661 0Zn 4s 0.0 0.4 0.0 0.0 0.8 0.0
7662 0Zn 1dz2 0.0 0.0 0.0 0.0 0.3 0.0
7663 0Zn 1dxz 0.0 0.0 0.2 0.0 0.0 0.0
7664 0Zn 1dx2y2 0.0 0.0 0.0 0.0 0.9 0.0
7665 0Zn 1dxy 0.0 0.0 0.0 0.2 0.0 0.0
7666 0Zn 2dz2 0.0 0.0 0.0 0.0 1.5 0.0
7667 0Zn 2dxz 0.0 0.0 0.8 0.0 0.0 0.0
7668 0Zn 2dx2y2 0.0 0.0 0.0 0.0 4.5 0.0
7669 0Zn 2dxy 0.0 0.0 0.0 0.8 0.0 0.0
7670 0Zn 3px 0.0 0.1 0.0 0.0 1.1 0.0
7671 1C 2s 0.0 0.0 0.0 0.0 0.8 0.0
7672 1C 3s 0.0 6.0 0.0 0.0 1.0 0.0
7673 1C 1px 0.0 0.3 0.0 0.0 0.3 0.0
7674 1C 2pz 0.0 0.0 4.4 0.0 0.0 0.0
7675 1C 2px 0.0 2.1 0.0 0.0 0.0 0.0
7676 1C 2py 0.0 0.0 0.0 4.4 0.0 0.0
7677 1C 1dz2 0.0 0.2 0.0 0.0 15.2 1.2
7678 1C 1dxz 0.0 0.0 66.1 0.0 0.0 0.0
7679 1C 1dyz 96.3 0.0 0.0 0.0 0.0 0.0
7680 1C 1dx2y2 0.0 0.6 0.0 0.0 45.5 0.4
7681 1C 1dxy 0.0 0.0 0.0 66.1 0.0 0.0
7682 1C 4s 0.0 2.5 0.0 0.0 0.2 0.0
7683 1C 2dz2 0.0 0.0 0.0 0.0 0.0 0.1
7684 1C 2dxz 0.0 0.0 0.1 0.0 0.0 0.0
7685 1C 2dyz 1.4 0.0 0.0 0.0 0.0 0.0
7686 1C 2dxy 0.0 0.0 0.0 0.1 0.0 0.0
7687 2O 1s 0.0 0.3 0.0 0.0 0.1 0.0
7688 2O 2s 0.0 18.0 0.0 0.0 7.5 0.0
7689 2O 3s 0.0 56.9 0.0 0.0 0.2 0.0
7690 2O 1px 0.0 0.0 0.0 0.0 11.5 0.0
7691 2O 2pz 0.0 0.0 9.3 0.0 0.0 0.0
7692 2O 2px 0.0 0.7 0.0 0.0 4.3 0.0
7693 2O 2py 0.0 0.0 0.0 9.3 0.0 0.0
7694 2O 1dz2 0.0 2.7 0.0 0.0 1.0 71.2
7695 2O 1dxz 0.0 0.0 14.3 0.0 0.0 0.0
7696 2O 1dyz 1.5 0.0 0.0 0.0 0.0 0.6
7697 2O 1dx2y2 0.0 8.0 0.0 0.0 2.9 23.7
7698 2O 1dxy 0.0 0.0 0.0 14.3 0.0 0.0
7699 2O 4s 0.0 0.6 0.0 0.0 0.1 0.0
7700 2O 3px 0.0 0.1 0.0 0.0 0.1 0.0
7701 2O 2dz2 0.0 0.0 0.0 0.0 0.1 2.0
7702 2O 2dxz 0.0 0.0 4.7 0.0 0.0 0.0
7703 2O 2dyz 0.8 0.0 0.0 0.0 0.0 0.0
7704 2O 2dx2y2 0.0 0.1 0.0 0.0 0.2 0.7
7705 2O 2dxy 0.0 0.0 0.0 4.7 0.0 0.0
7706
7707 66 67 68 69 70 71
7708 3.04661 3.39245 3.39245 3.99171 6.83338 6.83338
7709 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
7710 -------- -------- -------- -------- -------- --------
7711 0Zn 1f0 0.0 0.0 0.0 0.0 38.0 24.5
7712 0Zn 1f-1 0.0 0.0 0.0 0.0 36.7 57.0
7713 0Zn 1f+2 0.0 0.0 0.0 0.0 22.8 14.7
7714 0Zn 1f-3 0.0 0.0 0.0 0.0 2.4 3.8
7715 1C 2s 0.0 0.0 0.0 7.1 0.0 0.0
7716 1C 3s 0.0 0.0 0.0 0.9 0.0 0.0
7717 1C 1pz 0.0 1.1 0.0 0.0 0.0 0.0
7718 1C 1px 0.0 0.0 0.0 8.0 0.0 0.0
7719 1C 1py 0.0 0.0 1.1 0.0 0.0 0.0
7720 1C 2px 0.0 0.0 0.0 0.2 0.0 0.0
7721 1C 1dz2 0.0 0.0 0.0 1.2 0.0 0.0
7722 1C 1dxz 0.0 15.8 0.0 0.0 0.0 0.0
7723 1C 1dyz 1.7 0.0 0.0 0.0 0.0 0.0
7724 1C 1dx2y2 0.0 0.0 0.0 3.5 0.0 0.0
7725 1C 1dxy 0.0 0.0 15.8 0.0 0.0 0.0
7726 1C 2dyz 0.2 0.0 0.0 0.0 0.0 0.0
7727 1C 2dx2y2 0.0 0.0 0.0 0.1 0.0 0.0
7728 2O 3s 0.0 0.0 0.0 8.0 0.0 0.0
7729 2O 1px 0.0 0.0 0.0 0.9 0.0 0.0
7730 2O 2pz 0.0 1.0 0.0 0.0 0.0 0.0
7731 2O 2px 0.0 0.0 0.0 4.4 0.0 0.0
7732 2O 2py 0.0 0.0 1.0 0.0 0.0 0.0
7733 2O 1dz2 0.4 0.0 0.0 16.2 0.0 0.0
7734 2O 1dxz 0.0 81.4 0.0 0.0 0.0 0.0
7735 2O 1dyz 94.9 0.0 0.0 0.0 0.0 0.0
7736 2O 1dx2y2 0.1 0.0 0.0 48.5 0.0 0.0
7737 2O 1dxy 0.0 0.0 81.4 0.0 0.0 0.0
7738 2O 4s 0.0 0.0 0.0 0.2 0.0 0.0
7739 2O 2dz2 0.0 0.0 0.0 0.2 0.0 0.0
7740 2O 2dxz 0.0 0.5 0.0 0.0 0.0 0.0
7741 2O 2dyz 2.6 0.0 0.0 0.0 0.0 0.0
7742 2O 2dx2y2 0.0 0.0 0.0 0.5 0.0 0.0
7743 2O 2dxy 0.0 0.0 0.5 0.0 0.0 0.0
7744
7745 72 73 74 75 76
7746 6.83397 6.83397 6.83475 6.83475 6.83778
7747 0.00000 0.00000 0.00000 0.00000 0.00000
7748 -------- -------- -------- -------- --------
7749 0Zn 1f0 0.0 0.0 37.5 0.0 0.0
7750 0Zn 1f+1 62.5 0.0 0.0 0.0 37.5
7751 0Zn 1f-1 0.0 0.0 0.0 6.2 0.0
7752 0Zn 1f+2 0.0 0.0 62.5 0.0 0.0
7753 0Zn 1f-2 0.0 100.0 0.0 0.0 0.0
7754 0Zn 1f+3 37.5 0.0 0.0 0.0 62.5
7755 0Zn 1f-3 0.0 0.0 0.0 93.7 0.0
7756
7757------------------------------------------
7758LOEWDIN REDUCED ORBITAL POPULATIONS PER MO
7759-------------------------------------------
7760THRESHOLD FOR PRINTING IS 0.1%%
7761 0 1 2 3 4 5
7762 -353.35968 -44.42640 -39.00379 -39.00379 -39.00282 -20.65217
7763 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
7764 -------- -------- -------- -------- -------- --------
7765 0 Zn s 100.0 100.0 0.0 0.0 0.0 0.0
7766 0 Zn pz 0.0 0.0 99.6 0.4 0.0 0.0
7767 0 Zn px 0.0 0.0 0.0 0.0 100.0 0.0
7768 0 Zn py 0.0 0.0 0.4 99.6 0.0 0.0
7769 2 O s 0.0 0.0 0.0 0.0 0.0 99.8
7770
7771 6 7 8 9 10 11
7772 -11.39604 -5.71147 -3.91961 -3.91961 -3.91997 -1.45578
7773 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
7774 -------- -------- -------- -------- -------- --------
7775 0 Zn s 0.0 98.3 0.0 0.0 0.0 0.1
7776 0 Zn pz 0.0 0.0 0.0 99.6 0.3 0.0
7777 0 Zn px 0.0 0.0 99.7 0.0 0.0 0.5
7778 0 Zn py 0.0 0.0 0.0 0.3 99.6 0.0
7779 1 C s 99.1 0.1 0.0 0.0 0.0 16.1
7780 1 C px 0.0 0.2 0.1 0.0 0.0 15.9
7781 1 C dz2 0.0 0.3 0.0 0.0 0.0 1.0
7782 1 C dx2y2 0.0 1.0 0.1 0.0 0.0 3.1
7783 2 O s 0.1 0.0 0.0 0.0 0.0 56.3
7784 2 O px 0.4 0.0 0.0 0.0 0.0 6.4
7785 2 O dz2 0.1 0.0 0.0 0.0 0.0 0.1
7786 2 O dx2y2 0.3 0.0 0.0 0.0 0.0 0.4
7787
7788 12 13 14 15 16 17
7789 -0.86948 -0.86156 -0.86156 -0.86010 -0.86010 -0.78128
7790 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
7791 -------- -------- -------- -------- -------- --------
7792 0 Zn s 0.0 0.0 0.0 0.0 0.0 0.9
7793 0 Zn px 0.1 0.0 0.0 0.0 0.0 0.8
7794 0 Zn dz2 23.5 75.0 0.0 0.0 0.0 0.8
7795 0 Zn dxz 0.0 0.0 0.0 16.0 83.5 0.0
7796 0 Zn dyz 0.0 0.0 99.9 0.0 0.0 0.0
7797 0 Zn dx2y2 70.6 25.0 0.0 0.0 0.0 2.5
7798 0 Zn dxy 0.0 0.0 0.0 83.5 16.0 0.0
7799 1 C s 2.3 0.0 0.0 0.0 0.0 15.4
7800 1 C pz 0.0 0.0 0.0 0.0 0.2 0.0
7801 1 C px 1.7 0.0 0.0 0.0 0.0 3.8
7802 1 C py 0.0 0.0 0.0 0.2 0.0 0.0
7803 1 C dz2 0.0 0.0 0.0 0.0 0.0 0.6
7804 1 C dxz 0.0 0.0 0.0 0.0 0.2 0.0
7805 1 C dx2y2 0.0 0.0 0.0 0.0 0.0 1.7
7806 1 C dxy 0.0 0.0 0.0 0.2 0.0 0.0
7807 2 O s 0.4 0.0 0.0 0.0 0.0 16.4
7808 2 O px 1.0 0.0 0.0 0.0 0.0 55.5
7809 2 O dz2 0.1 0.0 0.0 0.0 0.0 0.4
7810 2 O dx2y2 0.2 0.0 0.0 0.0 0.0 1.2
7811
7812 18 19 20 21 22 23
7813 -0.61252 -0.61173 -0.61173 -0.33085 -0.20610 -0.20610
7814 2.00000 2.00000 2.00000 0.66667 0.66667 0.66667
7815 -------- -------- -------- -------- -------- --------
7816 0 Zn s 7.2 0.0 0.0 70.4 0.0 0.0
7817 0 Zn pz 0.0 0.3 0.0 0.0 58.4 0.0
7818 0 Zn px 6.1 0.0 0.0 17.8 0.0 0.0
7819 0 Zn py 0.0 0.0 0.3 0.0 0.0 58.4
7820 0 Zn dz2 0.7 0.0 0.0 0.1 0.0 0.0
7821 0 Zn dxz 0.0 0.1 0.0 0.0 0.1 0.0
7822 0 Zn dx2y2 2.0 0.0 0.0 0.2 0.0 0.0
7823 0 Zn dxy 0.0 0.0 0.1 0.0 0.0 0.1
7824 1 C s 24.0 0.0 0.0 3.7 0.0 0.0
7825 1 C pz 0.0 22.7 0.0 0.0 16.4 0.0
7826 1 C px 34.8 0.0 0.0 2.7 0.0 0.0
7827 1 C py 0.0 0.0 22.7 0.0 0.0 16.4
7828 1 C dz2 0.4 0.0 0.0 1.0 0.0 0.0
7829 1 C dxz 0.0 3.9 0.0 0.0 13.8 0.0
7830 1 C dx2y2 1.3 0.0 0.0 2.9 0.0 0.0
7831 1 C dxy 0.0 0.0 3.9 0.0 0.0 13.8
7832 2 O s 3.9 0.0 0.0 0.4 0.0 0.0
7833 2 O pz 0.0 71.7 0.0 0.0 8.1 0.0
7834 2 O px 16.3 0.0 0.0 0.6 0.0 0.0
7835 2 O py 0.0 0.0 71.7 0.0 0.0 8.1
7836 2 O dz2 0.8 0.0 0.0 0.1 0.0 0.0
7837 2 O dxz 0.0 1.4 0.0 0.0 3.1 0.0
7838 2 O dx2y2 2.5 0.0 0.0 0.2 0.0 0.0
7839 2 O dxy 0.0 0.0 1.4 0.0 0.0 3.1
7840
7841 24 25 26 27 28 29
7842 -0.00541 -0.00631 -0.00631 0.04425 0.09803 0.11158
7843 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
7844 -------- -------- -------- -------- -------- --------
7845 0 Zn s 8.3 0.0 0.0 35.5 28.3 0.0
7846 0 Zn pz 0.0 0.0 45.7 0.0 0.0 0.0
7847 0 Zn px 83.5 0.0 0.0 2.0 3.5 0.0
7848 0 Zn py 0.0 45.7 0.0 0.0 0.0 2.0
7849 0 Zn dz2 0.2 0.0 0.0 0.0 0.0 0.0
7850 0 Zn dxz 0.0 0.0 0.8 0.0 0.0 0.0
7851 0 Zn dx2y2 0.7 0.0 0.0 0.0 0.0 0.0
7852 0 Zn dxy 0.0 0.8 0.0 0.0 0.0 0.1
7853 1 C s 4.0 0.0 0.0 10.9 4.8 0.0
7854 1 C pz 0.0 0.0 30.9 0.0 0.0 0.0
7855 1 C px 1.4 0.0 0.0 1.6 1.9 0.0
7856 1 C py 0.0 30.9 0.0 0.0 0.0 3.4
7857 1 C dz2 0.0 0.0 0.0 4.5 0.3 0.0
7858 1 C dxz 0.0 0.0 4.3 0.0 0.0 0.0
7859 1 C dx2y2 0.1 0.0 0.0 13.4 1.0 0.0
7860 1 C dxy 0.0 4.3 0.0 0.0 0.0 1.0
7861 2 O s 0.6 0.0 0.0 18.4 3.0 0.0
7862 2 O pz 0.0 0.0 11.3 0.0 0.0 0.0
7863 2 O px 0.6 0.0 0.0 13.3 56.4 0.0
7864 2 O py 0.0 11.3 0.0 0.0 0.0 91.8
7865 2 O dz2 0.2 0.0 0.0 0.1 0.2 0.0
7866 2 O dxz 0.0 0.0 7.0 0.0 0.0 0.0
7867 2 O dx2y2 0.5 0.0 0.0 0.2 0.6 0.0
7868 2 O dxy 0.0 7.0 0.0 0.0 0.0 1.8
7869
7870 30 31 32 33 34 35
7871 0.11158 0.15244 0.14756 0.14756 0.16819 0.23131
7872 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
7873 -------- -------- -------- -------- -------- --------
7874 0 Zn s 0.0 20.2 0.0 0.0 0.5 0.0
7875 0 Zn pz 2.0 0.0 0.0 81.6 0.0 0.0
7876 0 Zn px 0.0 5.8 0.0 0.0 43.2 0.0
7877 0 Zn py 0.0 0.0 81.6 0.0 0.0 0.0
7878 0 Zn dz2 0.0 0.0 0.0 0.0 0.2 0.3
7879 0 Zn dx2y2 0.0 0.0 0.0 0.0 0.6 0.1
7880 1 C s 0.0 22.8 0.0 0.0 31.1 0.0
7881 1 C pz 3.4 0.0 0.0 7.1 0.0 0.0
7882 1 C px 0.0 0.5 0.0 0.0 9.1 0.0
7883 1 C py 0.0 0.0 7.1 0.0 0.0 0.0
7884 1 C dz2 0.0 1.9 0.0 0.0 0.4 68.5
7885 1 C dxz 1.0 0.0 0.0 2.3 0.0 0.0
7886 1 C dx2y2 0.0 5.6 0.0 0.0 1.1 22.8
7887 1 C dxy 0.0 0.0 2.3 0.0 0.0 0.0
7888 2 O s 0.0 12.9 0.0 0.0 13.2 0.0
7889 2 O pz 91.8 0.0 0.0 4.0 0.0 0.0
7890 2 O px 0.0 20.5 0.0 0.0 0.6 0.0
7891 2 O py 0.0 0.0 4.0 0.0 0.0 0.0
7892 2 O dz2 0.0 2.4 0.0 0.0 0.0 6.2
7893 2 O dxz 1.8 0.0 0.0 5.1 0.0 0.0
7894 2 O dx2y2 0.0 7.3 0.0 0.0 0.1 2.1
7895 2 O dxy 0.0 0.0 5.1 0.0 0.0 0.0
7896
7897 36 37 38 39 40 41
7898 0.23131 0.32683 0.41383 0.41383 0.52686 0.57939
7899 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
7900 -------- -------- -------- -------- -------- --------
7901 0 Zn s 0.0 0.3 0.0 0.0 6.8 0.0
7902 0 Zn pz 0.0 0.0 9.7 0.2 0.0 0.0
7903 0 Zn px 0.0 19.0 0.0 0.0 7.4 0.0
7904 0 Zn py 0.0 0.0 0.2 9.7 0.0 0.0
7905 0 Zn dz2 0.0 0.0 0.0 0.0 0.7 0.4
7906 0 Zn dxz 0.0 0.0 3.9 0.1 0.0 0.0
7907 0 Zn dyz 0.4 0.0 0.0 0.0 0.0 0.0
7908 0 Zn dx2y2 0.0 0.1 0.0 0.0 2.1 0.1
7909 0 Zn dxy 0.0 0.0 0.1 3.9 0.0 0.0
7910 1 C s 0.0 6.6 0.0 0.0 40.2 0.0
7911 1 C pz 0.0 0.0 4.7 0.1 0.0 0.0
7912 1 C px 0.0 0.1 0.0 0.0 7.9 0.0
7913 1 C py 0.0 0.0 0.1 4.7 0.0 0.0
7914 1 C dz2 0.0 6.0 0.0 0.0 2.3 6.3
7915 1 C dxz 0.0 0.0 69.3 1.4 0.0 0.0
7916 1 C dyz 91.3 0.0 0.0 0.0 0.0 0.0
7917 1 C dx2y2 0.0 18.0 0.0 0.0 6.8 2.1
7918 1 C dxy 0.0 0.0 1.4 69.3 0.0 0.0
7919 2 O s 0.0 34.9 0.0 0.0 1.8 0.0
7920 2 O pz 0.0 0.0 10.2 0.2 0.0 0.0
7921 2 O px 0.0 4.5 0.0 0.0 8.2 0.0
7922 2 O py 0.0 0.0 0.2 10.2 0.0 0.0
7923 2 O dz2 0.0 2.7 0.0 0.0 4.0 68.2
7924 2 O dxz 0.0 0.0 0.2 0.0 0.0 0.0
7925 2 O dyz 8.3 0.0 0.0 0.0 0.0 0.0
7926 2 O dx2y2 0.0 8.0 0.0 0.0 11.9 22.7
7927 2 O dxy 0.0 0.0 0.0 0.2 0.0 0.0
7928
7929 42 43 44 45 46 47
7930 0.57939 0.61995 0.61995 0.60402 0.71521 0.71158
7931 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
7932 -------- -------- -------- -------- -------- --------
7933 0 Zn s 0.0 0.6 0.0 0.0 6.1 0.0
7934 0 Zn pz 0.0 0.0 1.1 0.0 0.0 0.2
7935 0 Zn px 0.0 1.9 0.0 0.0 1.7 0.0
7936 0 Zn py 0.0 0.0 0.0 1.1 0.0 0.0
7937 0 Zn dz2 0.0 0.8 0.0 0.0 0.0 0.0
7938 0 Zn dxz 0.0 0.0 0.8 0.0 0.0 0.0
7939 0 Zn dyz 0.5 0.0 0.0 0.0 0.0 0.0
7940 0 Zn dx2y2 0.0 2.5 0.0 0.0 0.0 0.0
7941 0 Zn dxy 0.0 0.0 0.0 0.8 0.0 0.0
7942 1 C s 0.0 1.2 0.0 0.0 21.0 0.0
7943 1 C pz 0.0 0.0 39.9 0.0 0.0 64.4
7944 1 C px 0.0 24.8 0.0 0.0 10.4 0.0
7945 1 C py 0.0 0.0 0.0 39.9 0.0 0.0
7946 1 C dz2 0.0 3.1 0.0 0.0 6.8 0.0
7947 1 C dxz 0.0 0.0 4.1 0.0 0.0 1.7
7948 1 C dyz 8.5 0.0 0.0 0.0 0.0 0.0
7949 1 C dx2y2 0.0 9.2 0.0 0.0 20.4 0.0
7950 1 C dxy 0.0 0.0 0.0 4.1 0.0 0.0
7951 2 O s 0.0 13.0 0.0 0.0 19.8 0.0
7952 2 O pz 0.0 0.0 8.4 0.0 0.0 0.4
7953 2 O px 0.0 8.0 0.0 0.0 0.8 0.0
7954 2 O py 0.0 0.0 0.0 8.4 0.0 0.0
7955 2 O dz2 0.0 8.7 0.0 0.0 3.3 0.0
7956 2 O dxz 0.0 0.0 45.8 0.0 0.0 33.4
7957 2 O dyz 91.0 0.0 0.0 0.0 0.0 0.0
7958 2 O dx2y2 0.0 26.2 0.0 0.0 9.8 0.0
7959 2 O dxy 0.0 0.0 0.0 45.8 0.0 0.0
7960
7961 48 49 50 51 52 53
7962 0.71158 0.89313 1.07513 1.43393 1.43393 1.52456
7963 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
7964 -------- -------- -------- -------- -------- --------
7965 0 Zn s 0.0 7.9 1.8 0.0 0.0 0.0
7966 0 Zn px 0.0 2.4 0.1 0.0 0.0 0.0
7967 0 Zn py 0.2 0.0 0.0 0.0 0.0 0.1
7968 0 Zn dz2 0.0 3.1 0.5 74.3 0.0 0.0
7969 0 Zn dyz 0.0 0.0 0.0 0.0 99.0 0.0
7970 0 Zn dx2y2 0.0 9.4 1.6 24.8 0.0 0.0
7971 0 Zn dxy 0.0 0.0 0.0 0.0 0.0 40.7
7972 1 C s 0.0 54.3 9.6 0.0 0.0 0.0
7973 1 C px 0.0 9.3 51.8 0.0 0.0 0.0
7974 1 C py 64.4 0.0 0.0 0.0 0.0 4.4
7975 1 C dz2 0.0 0.7 1.1 0.5 0.0 0.0
7976 1 C dyz 0.0 0.0 0.0 0.0 0.7 0.0
7977 1 C dx2y2 0.0 2.2 3.4 0.2 0.0 0.0
7978 1 C dxy 1.7 0.0 0.0 0.0 0.0 3.7
7979 2 O s 0.0 1.8 0.3 0.0 0.0 0.0
7980 2 O px 0.0 7.0 17.1 0.0 0.0 0.0
7981 2 O py 0.4 0.0 0.0 0.0 0.0 49.9
7982 2 O dz2 0.0 0.5 3.2 0.2 0.0 0.0
7983 2 O dyz 0.0 0.0 0.0 0.0 0.3 0.0
7984 2 O dx2y2 0.0 1.5 9.5 0.1 0.0 0.0
7985 2 O dxy 33.4 0.0 0.0 0.0 0.0 1.2
7986
7987 54 55 56 57 58 59
7988 1.52456 1.61536 1.64204 1.64204 1.74064 1.88665
7989 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
7990 -------- -------- -------- -------- -------- --------
7991 0 Zn s 0.0 1.4 0.0 0.0 4.1 0.0
7992 0 Zn pz 0.1 0.0 0.8 0.0 0.0 0.0
7993 0 Zn px 0.0 0.1 0.0 0.0 3.2 0.0
7994 0 Zn py 0.0 0.0 0.0 0.8 0.0 0.0
7995 0 Zn dz2 0.0 0.0 0.0 0.0 17.4 0.0
7996 0 Zn dxz 40.7 0.0 52.9 0.0 0.0 0.0
7997 0 Zn dx2y2 0.0 0.0 0.0 0.0 52.3 0.0
7998 0 Zn dxy 0.0 0.0 0.0 52.9 0.0 0.0
7999 1 C s 0.0 12.2 0.0 0.0 1.9 0.0
8000 1 C pz 4.4 0.0 0.3 0.0 0.0 0.0
8001 1 C px 0.0 0.1 0.0 0.0 11.1 0.0
8002 1 C py 0.0 0.0 0.0 0.3 0.0 0.0
8003 1 C dz2 0.0 1.9 0.0 0.0 1.0 73.3
8004 1 C dxz 3.7 0.0 12.3 0.0 0.0 0.0
8005 1 C dx2y2 0.0 5.8 0.0 0.0 3.1 24.4
8006 1 C dxy 0.0 0.0 0.0 12.3 0.0 0.0
8007 2 O s 0.0 9.3 0.0 0.0 1.9 0.0
8008 2 O pz 49.9 0.0 33.7 0.0 0.0 0.0
8009 2 O px 0.0 57.5 0.0 0.0 3.3 0.0
8010 2 O py 0.0 0.0 0.0 33.7 0.0 0.0
8011 2 O dz2 0.0 2.9 0.0 0.0 0.1 1.7
8012 2 O dxz 1.2 0.0 0.1 0.0 0.0 0.0
8013 2 O dx2y2 0.0 8.8 0.0 0.0 0.4 0.6
8014
8015 60 61 62 63 64 65
8016 1.88665 2.03228 2.02223 2.02223 2.70401 3.04661
8017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
8018 -------- -------- -------- -------- -------- --------
8019 0 Zn s 0.0 0.4 0.0 0.0 0.9 0.0
8020 0 Zn px 0.0 0.2 0.0 0.0 1.1 0.0
8021 0 Zn dz2 0.0 0.0 0.0 0.0 1.8 0.0
8022 0 Zn dxz 0.0 0.0 1.0 0.0 0.0 0.0
8023 0 Zn dx2y2 0.0 0.1 0.0 0.0 5.4 0.0
8024 0 Zn dxy 0.0 0.0 0.0 1.0 0.0 0.0
8025 1 C s 0.0 8.5 0.0 0.0 2.0 0.0
8026 1 C pz 0.0 0.0 4.5 0.0 0.0 0.0
8027 1 C px 0.0 2.3 0.0 0.0 0.3 0.0
8028 1 C py 0.0 0.0 0.0 4.5 0.0 0.0
8029 1 C dz2 0.0 0.2 0.0 0.0 15.2 1.4
8030 1 C dxz 0.0 0.0 66.2 0.0 0.0 0.0
8031 1 C dyz 97.7 0.0 0.0 0.0 0.0 0.0
8032 1 C dx2y2 0.0 0.7 0.0 0.0 45.5 0.5
8033 1 C dxy 0.0 0.0 0.0 66.2 0.0 0.0
8034 2 O s 0.0 75.9 0.0 0.0 7.9 0.0
8035 2 O pz 0.0 0.0 9.4 0.0 0.0 0.0
8036 2 O px 0.0 0.8 0.0 0.0 15.9 0.0
8037 2 O py 0.0 0.0 0.0 9.4 0.0 0.0
8038 2 O dz2 0.0 2.7 0.0 0.0 1.0 73.2
8039 2 O dxz 0.0 0.0 19.0 0.0 0.0 0.0
8040 2 O dyz 2.2 0.0 0.0 0.0 0.0 0.6
8041 2 O dx2y2 0.0 8.1 0.0 0.0 3.1 24.4
8042 2 O dxy 0.0 0.0 0.0 19.0 0.0 0.0
8043
8044 66 67 68 69 70 71
8045 3.04661 3.39245 3.39245 3.99171 6.83338 6.83338
8046 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
8047 -------- -------- -------- -------- -------- --------
8048 0 Zn dxz 0.0 0.1 0.0 0.0 0.0 0.0
8049 0 Zn dxy 0.0 0.0 0.1 0.0 0.0 0.0
8050 0 Zn f0 0.0 0.0 0.0 0.0 38.0 24.5
8051 0 Zn f-1 0.0 0.0 0.0 0.0 36.7 57.0
8052 0 Zn f+2 0.0 0.0 0.0 0.0 22.8 14.7
8053 0 Zn f-3 0.0 0.0 0.0 0.0 2.4 3.8
8054 1 C s 0.0 0.0 0.0 8.1 0.0 0.0
8055 1 C pz 0.0 1.1 0.0 0.0 0.0 0.0
8056 1 C px 0.0 0.0 0.0 8.2 0.0 0.0
8057 1 C py 0.0 0.0 1.1 0.0 0.0 0.0
8058 1 C dz2 0.0 0.0 0.0 1.2 0.0 0.0
8059 1 C dxz 0.0 15.8 0.0 0.0 0.0 0.0
8060 1 C dyz 1.8 0.0 0.0 0.0 0.0 0.0
8061 1 C dx2y2 0.0 0.0 0.0 3.6 0.0 0.0
8062 1 C dxy 0.0 0.0 15.8 0.0 0.0 0.0
8063 2 O s 0.0 0.0 0.0 8.2 0.0 0.0
8064 2 O pz 0.0 1.0 0.0 0.0 0.0 0.0
8065 2 O px 0.0 0.0 0.0 5.3 0.0 0.0
8066 2 O py 0.0 0.0 1.0 0.0 0.0 0.0
8067 2 O dz2 0.4 0.0 0.0 16.3 0.0 0.0
8068 2 O dxz 0.0 82.0 0.0 0.0 0.0 0.0
8069 2 O dyz 97.6 0.0 0.0 0.0 0.0 0.0
8070 2 O dx2y2 0.1 0.0 0.0 48.9 0.0 0.0
8071 2 O dxy 0.0 0.0 82.0 0.0 0.0 0.0
8072
8073 72 73 74 75 76
8074 6.83397 6.83397 6.83475 6.83475 6.83778
8075 0.00000 0.00000 0.00000 0.00000 0.00000
8076 -------- -------- -------- -------- --------
8077 0 Zn f0 0.0 0.0 37.5 0.0 0.0
8078 0 Zn f+1 62.5 0.0 0.0 0.0 37.5
8079 0 Zn f-1 0.0 0.0 0.0 6.2 0.0
8080 0 Zn f+2 0.0 0.0 62.5 0.0 0.0
8081 0 Zn f-2 0.0 100.0 0.0 0.0 0.0
8082 0 Zn f+3 37.5 0.0 0.0 0.0 62.5
8083 0 Zn f-3 0.0 0.0 0.0 93.7 0.0
8084
8085
8086 *****************************
8087 * MAYER POPULATION ANALYSIS *
8088 *****************************
8089
8090 NA - Mulliken gross atomic population
8091 ZA - Total nuclear charge
8092 QA - Mulliken gross atomic charge
8093 VA - Mayer's total valence
8094 BVA - Mayer's bonded valence
8095 FA - Mayer's free valence
8096
8097 ATOM NA ZA QA VA BVA FA
8098 0 Zn 29.8661 30.0000 0.1339 2.7051 0.9406 1.7645
8099 1 C 5.3227 6.0000 0.6773 3.4617 3.1047 0.3571
8100 2 O 8.8111 8.0000 -0.8111 2.6015 2.5347 0.0668
8101
8102 Mayer bond orders larger than 0.100000
8103B( 0-Zn, 1-C ) : 0.7553 B( 0-Zn, 2-O ) : 0.1853 B( 1-C , 2-O ) : 2.3494
8104
8105
8106-------
8107TIMINGS
8108-------
8109
8110Total SCF time: 0 days 0 hours 0 min 3 sec
8111
8112Total time .... 3.257 sec
8113Sum of individual times .... 3.251 sec ( 99.8%)
8114
8115SCF preparation .... 0.012 sec ( 0.4%)
8116Fock matrix formation .... 3.154 sec ( 96.8%)
8117 Startup .... 0.003 sec ( 0.1% of F)
8118 Coulomb+Exchange Fock .... 3.136 sec ( 99.4% of F)
8119Diagonalization .... 0.000 sec ( 0.0%)
8120Density matrix formation .... 0.011 sec ( 0.3%)
8121Total Energy calculation .... 0.009 sec ( 0.3%)
8122Population analysis .... 0.021 sec ( 0.6%)
8123Orbital Transformation .... 0.002 sec ( 0.1%)
8124Orbital Orthonormalization .... 0.000 sec ( 0.0%)
8125DIIS solution .... 0.034 sec ( 1.0%)
8126 MO trafo .... 0.013 sec ( 39.6 % of DIIS)
8127 Orb grad .... 0.000 sec ( 0.0 % of DIIS)
8128 Energy W gradient .... 0.000 sec ( 0.0 % of DIIS)
8129 DIIS error .... 0.001 sec ( 4.1 % of DIIS)
8130 DIIS work .... 0.016 sec ( 46.4 % of DIIS)
8131 Form Q .... 0.000 sec ( 0.0 % of DIIS)
8132 Form QpQm .... 0.000 sec ( 0.0 % of DIIS)
8133 Exp/Cayley .... 0.000 sec ( 0.0 % of DIIS)
8134 Orb update .... 0.000 sec ( 0.0 % of DIIS)
8135 Wake-sleep .... 0.002 sec ( 7.0 % of DIIS)
8136SOSCF solution .... 0.008 sec ( 0.2%)
8137 MO trafo .... 0.004 sec ( 51.2 % of SOSCF)
8138 Orb grad .... 0.000 sec ( 6.6 % of SOSCF)
8139 Rot update .... 0.001 sec ( 18.3 % of SOSCF)
8140 Step .... 0.002 sec ( 23.5 % of SOSCF)
8141Finished LeanSCF after 3.3 sec
8142
8143Maximum memory used throughout the entire LEANSCF-calculation: 13.1 MB
8144
8145------------------------- --------------------
8146FINAL SINGLE POINT ENERGY -1890.082417802476
8147------------------------- --------------------
8148
8149
8150------------------------------------------------------------------------------
8151 ORCA PROPERTY CALCULATIONS
8152------------------------------------------------------------------------------
8153
8154GBWName ... zn.co-rohf-svpd.gbw
8155Number of atoms ... 3
8156Number of basis functions ... 77
8157Max core memory ... 1024 MB
8158
8159Electric properties:
8160Dipole moment ... YES
8161Quadrupole moment ... NO
8162Static polarizability (Dipole/Dipole) ... NO
8163Static polarizability (Dipole/Quad.) ... NO
8164Static polarizability (Quad./Quad.) ... NO
8165Static polarizability (Velocity) ... NO
8166
8167Atomic electric properties:
8168Dipole moment ... NO
8169Quadrupole moment ... NO
8170Static polarizability ... NO
8171
8172Choice of electric origin ... Center of mass
8173Position of electric origin ... 1.612792 0.000008 0.000000
8174
8175General magnetic properties:
8176Magnetizability ... NO
8177
8178EPR properties:
8179g-Tensor (aka g-matrix) ... NO
8180Zero-Field splitting spin-orbit ... NO
8181Zero-field splitting spin-spin ... NO
8182Hyperfine couplings ... NO ( 0 nuclei)
8183Quadrupole couplings ... NO ( 0 nuclei)
8184Contact density ... NO ( 0 nuclei)
8185
8186NMR properties:
8187Chemical shifts ... NO ( 0 nuclei)
8188Spin-rotation constants ... NO ( 0 nuclei)
8189Spin-spin couplings ... NO ( 0 nuclei, 0 pairs)
8190
8191Choice of magnetic origin ... GIAO
8192Position of magnetic origin ... 0.000000 0.000000 0.000000
8193
8194Properties with geometric perturbations:
8195SCF Hessian ... NO
8196IR spectrum ... NO
8197VCD spectrum ... NO
8198X-ray spectroscopy properties:
8199SCF XES/XAS/RIXS spectra ... NO
8200
8201
8202-------------
8203DIPOLE MOMENT
8204-------------
8205
8206Method : SCF
8207Type of density : Electron Density
8208Multiplicity : 3
8209Irrep : 0
8210Energy : -1890.0824178024763569 Eh
8211Relativity type :
8212Basis : AO
8213 X Y Z
8214Electronic contribution: -5.279238993 -0.000024956 0.000000001
8215Nuclear contribution : 4.327090369 0.000022929 0.000000000
8216 -----------------------------------------
8217Total Dipole Moment : -0.952148624 -0.000002027 0.000000001
8218 -----------------------------------------
8219Magnitude (a.u.) : 0.952148624
8220Magnitude (Debye) : 2.420169469
8221
8222
8223
8224--------------------
8225Rotational spectrum
8226--------------------
8227
8228Rotational constants in cm-1: 0.000000 0.100119 0.100119
8229Rotational constants in MHz : 0.000000 3001.481893 3001.481893
8230
8231Dipole components along the rotational axes:
8232x,y,z [a.u.] : 0.952149 0.000004 0.000000
8233x,y,z [Debye]: 2.420169 0.000010 0.000000
8234
8235
8236
8237Dipole moment calculation done in 0.0 sec
8238
8239Maximum memory used throughout the entire PROP-calculation: 3.8 MB
8240
8241--------------------------------
8242SUGGESTED CITATIONS FOR THIS RUN
8243--------------------------------
8244
8245Below you find a list of papers that are relevant to this ORCA run
8246We neither can nor want to force you to cite these papers, but we appreciate if you do
8247You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
8248The only thing we kindly ask in return is that you cite our papers,
8249We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
8250
8251Please note that relegating all ORCA citations to the supporting information does *not* help us.
8252SI sections are not indexed - citations you put there will not count into any citation statistics
8253But we need these citations in order to attract the funding resources that allow us to do what we are doing
8254
8255Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
8256
8257In addition to the list printed below, the program has created the file zn.co-rohf-svpd.bibtex that contains the list in bibtex format
8258You can import this file easily into all common literature databanks and citation aid programs
8259
8260
8261List of essential papers. We consider these as the minimum necessary citations
8262
8263 1. Neese,F.
8264 Software update: the ORCA program system, version 5.0
8265 WIRES Comput. Molec. Sci., 2022 12(1)e1606
8266 doi.org/10.1002/wcms.1606
8267
8268List of papers to cite with high priority. The work reported in these papers was absolutely
8269necessary for this run to complete.
8270Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
8271Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
8272Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
8273
8274 1. Neese,F.
8275 The SHARK Integral Generation and Digestion System
8276 J. Comp. Chem., 2022 1-16
8277 doi.org/10.1002/jcc.26942
8278
8279List of suggested additional citations. These are papers that are important in the 'surrounding' of
8280of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
8281
8282 1. Neese,F.
8283 The ORCA program system
8284 WIRES Comput. Molec. Sci., 2012 2(1)73-78
8285 doi.org/10.1002/wcms.81
8286 2. Neese,F.
8287 Software update: the ORCA program system, version 4.0
8288 WIRES Comput. Molec. Sci., 2018 8(1)1-6
8289 doi.org/10.1002/wcms.1327
8290 3. Neese,F.; Wennmohs,F.; Becker,U.; Riplinger,C.
8291 The ORCA quantum chemistry program package
8292 J. Chem. Phys., 2020 152 Art. No. L224108
8293 doi.org/10.1063/5.0004608
8294
8295List of optional additional citations
8296
8297 1. Neese,F.
8298 Approximate second-order SCF convergence for spin unrestricted wavefunctions
8299 Chem. Phys. Lett., 2000 325(1-3)93-98
8300 doi.org/10.1016/s0009-2614(00)00662-x
8301
8302Timings for individual modules:
8303
8304Sum of individual times ... 3.561 sec (= 0.059 min)
8305Startup calculation ... 0.128 sec (= 0.002 min) 3.6 %
8306SCF iterations ... 3.386 sec (= 0.056 min) 95.1 %
8307Property calculations ... 0.047 sec (= 0.001 min) 1.3 %
8308 ****ORCA TERMINATED NORMALLY****
8309TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 607 msec