[CP2K:2037] optimisation problem of F compound
Fawzi Mohamed
fa... at gmx.ch
Thu Apr 23 19:50:22 UTC 2009
I would say that the cutoff of 500 might be too small for the F
element. Have you tested the cutoff needed for it?
Fawzi
On 23-apr-09, at 18:12, Jörg Saßmannshausen wrote:
> Dear all,
>
> I am struggling to optimise a molecular structure with a F atom in it.
> Whereas I manage to get the optimisation converged, the frequency
> calculation clearly indicates I am not at the local minimum. Replacing
> the F atom in the molecule with H (and leave everything else the same)
> results in a converged structure. I got the gutt-feeling that the
> problem is the basis set / pseudopotential I am using for F. Would
> somebody mind to give me a helping hand here?
>
> I have enclosed the following files:
> - mol file of the frequency calculation (so you see what I mean)
> - force_eval section
> - subsys section
> - fluor-geo.inp
> - fluor-freq.inp
>
> I had no problems with the molecule using a different program, so I am
> quite confident about the structure. Note: it is a cation, I left the
> anion out for computational reasons.
>
> Thanks for your help!
>
> Jörg
>
>
>
> --
> *************************************************************
> Jörg Saßmannshausen
> Research Fellow
> University of Strathclyde
> Department of Pure and Applied Chemistry
> 295 Cathedral St.
> Glasgow
> G1 1XL
>
> email: jorg.sassm... at strath.ac.uk
> web: http://sassy.formativ.net
>
> Please avoid sending me Word or PowerPoint attachments.
> See http://www.gnu.org/philosophy/no-word-attachments.html
>
>
> >
> ! -*- cp2k -*-
>
> ! Possibly restart (if explicitly requested)
> @IF 1
> &EXT_RESTART ON
> RESTART_DEFAULT F
> RESTART_FILE_NAME FLUORGEOM-cat-1-1.restart
> RESTART_POS T
> RESTART_COUNTERS T
> &END EXT_RESTART
> @ENDIF
>
> &GLOBAL
> PROJECT FLUORGEOM-cat-1
> RUN_TYPE NORMAL_MODES
> PRINT_LEVEL LOW
> &END GLOBAL
>
> &VIBRATIONAL_ANALYSIS
> NPROC_REP 4
> DX 0.001
> &PRINT
> &PROGRAM_RUN_INFO ON
> &END
> &MOLDEN_VIB
> ! FILENAME=frequencies.mol
> &END
> &END
>
> &END
>
> @INCLUDE 'force_eval.inc'
> ! -*- cp2k -*-
>
> ! Possibly restart (if explicitly requested)
> @IF 0
> &EXT_RESTART ON
> RESTART_DEFAULT F
> RESTART_FILE_NAME GEOMETRY-1.restart
> RESTART_POS T
> RESTART_COUNTERS T
> &END EXT_RESTART
> @ENDIF
>
> &GLOBAL
> PROJECT FLUORGEOM-cat-1
> RUN_TYPE GEO_OPT
> PRINT_LEVEL LOW
> &END GLOBAL
>
> &MOTION
> &GEO_OPT
> MINIMIZER BFGS
> MAX_ITER 300
> MAX_DR 3.00E-4
> RMS_DR 1.50E-4
> MAX_FORCE 4.50E-5
> RMS_FORCE 3.00E-5
> &BFGS
> &END
> &END GEO_OPT
>
> &PRINT
> &RESTART
> LOG_PRINT_KEY T
> &EACH
> GEO_OPT 5
> &END EACH
> ADD_LAST NUMERIC
> &END RESTART
>
> &TRAJECTORY
> LOG_PRINT_KEY T
> FORMAT XYZ
> &EACH
> GEO_OPT 5
> &END EACH
> ADD_LAST NUMERIC
> &END TRAJECTORY
>
> &END PRINT
> &END MOTION
>
> @INCLUDE 'force_eval.inc'
> [Molden Format]
> [FREQ]
> -274.409318
> -57.992302
> 135.560409
> 186.170853
> 238.725327
> 357.486039
> 395.439424
> 409.902389
> 414.706174
> 419.210285
> 459.032418
> 465.347279
> 598.487557
> 655.381027
> 779.314037
> 784.697746
> 786.373971
> 810.393240
> 894.399628
> 898.196794
> 953.267199
> 953.876508
> 956.257316
> 962.101306
> 966.949993
> 968.971747
> 991.688123
> 1107.055816
> 1108.650040
> 1119.887480
> 1122.085459
> 1161.283534
> 1215.065563
> 1215.662228
> 1252.367400
> 1253.951906
> 1261.728188
> 1261.910793
> 1304.225192
> 1309.977360
> 1311.971137
> 1330.994678
> 1412.769171
> 1412.858912
> 1427.901347
> 1428.064447
> 1436.240241
> 1471.377403
> 3040.541421
> 3040.646057
> 3045.360349
> 3057.620692
> 3057.808489
> 3061.322192
> 3103.286410
> 3107.877236
> 3107.987765
> 3124.837066
> 3129.048992
> 3129.342494
> [FR-COORD]
> C 22.166876 18.598207 10.585820
> C 25.105156 18.619118 10.593103
> H 21.369889 19.057006 8.711827
> H 21.357665 19.899948 12.002958
> H 25.944138 19.059974 8.729855
> H 25.929634 19.883362 12.039488
> C 22.167427 14.078066 9.315559
> H 21.370629 12.225396 9.854412
> H 21.358712 14.654770 7.479677
> C 25.105683 14.074079 9.294884
> H 25.944098 12.240094 9.845829
> H 25.931441 14.694126 7.477313
> C 25.105335 15.222588 13.879855
> H 25.930958 13.338531 14.252415
> H 25.942903 16.617217 15.192703
> C 22.166999 15.237908 13.865063
> H 21.358330 13.359546 14.283999
> H 21.369665 16.631116 15.199400
> N 25.952304 15.971741 11.255974
> N 21.097260 15.971151 11.255540
> O 18.591768 15.970888 11.255521
> F 28.651385 15.971159 11.255076
> [FR-NORM-COORD]
> vibration 1
> -0.002106 0.022607 0.134629
> -0.006541 0.057738 0.217092
> 0.051657 0.062908 0.121556
> -0.069764 -0.029286 0.143256
> 0.020921 0.132542 0.247700
> -0.037352 0.008301 0.278757
> 0.047620 -0.006553 0.112705
> 0.027108 0.007382 0.127209
> 0.068181 -0.045701 0.092148
> -0.004739 0.022684 0.180821
> 0.028014 0.051136 0.226807
> 0.036416 0.002605 0.192601
> 0.016624 0.070342 0.171386
> 0.015925 0.080707 0.224861
> -0.032887 0.109920 0.162267
> -0.031558 0.026375 0.103357
> 0.009839 0.008243 0.105646
> -0.068821 0.031064 0.076977
> -0.005290 0.034345 0.118998
> 0.006868 -0.007006 -0.000246
> 0.006657 -0.060827 -0.385926
> -0.021584 -0.113345 -0.450279
> vibration 2
> -0.000437 0.027945 0.109234
> 0.000779 -0.026647 -0.108084
> -0.119617 0.163559 0.193450
> 0.117319 -0.050644 0.249060
> -0.123835 -0.161674 -0.196021
> 0.126924 0.051241 -0.247968
> -0.000595 0.079300 -0.076589
> -0.117486 0.084286 -0.233380
> 0.114583 0.237051 -0.078078
> 0.000598 -0.078747 0.075724
> -0.121778 -0.087063 0.233874
> 0.123864 -0.236563 0.077812
> 0.000298 0.105651 0.029705
> 0.124136 0.186601 0.164892
> -0.121372 0.246695 -0.042632
> -0.000689 -0.105798 -0.028874
> 0.115186 -0.186063 -0.163588
> -0.116986 -0.243560 0.044981
> -0.000057 0.000055 -0.000654
> 0.000046 -0.000084 0.000536
> -0.000058 -0.001064 -0.001759
> 0.000036 -0.000365 0.000735
> vibration 3
> 0.001537 -0.028170 0.146764
> -0.026395 -0.097568 -0.078995
> -0.139056 0.097269 0.238071
> 0.127127 -0.092242 0.277623
> -0.160485 -0.191920 -0.161461
> 0.120844 -0.056198 -0.199635
> -0.027684 -0.093220 0.136894
> -0.000711 -0.062844 0.282426
> -0.108483 -0.203828 0.137765
> -0.005087 -0.099038 -0.019732
> 0.027724 -0.094758 -0.055472
> -0.121485 -0.099744 -0.072282
> 0.028214 -0.150945 -0.055955
> -0.016700 -0.194433 -0.173774
> 0.122397 -0.242538 -0.018911
> 0.012666 -0.047446 0.079192
> -0.028598 -0.022144 0.113242
> 0.135435 -0.014410 0.118996
> 0.006661 -0.059785 -0.052016
> -0.007620 0.015849 0.047978
> -0.008663 0.205084 -0.226312
> 0.020819 0.248641 0.036140
> vibration 4
> -0.002778 0.061449 0.143214
> 0.021779 0.037964 -0.116542
> -0.152749 0.201972 0.241819
> 0.137621 -0.029202 0.307650
> -0.147560 -0.064330 -0.217007
> 0.163621 0.099309 -0.250705
> -0.000683 0.014495 0.083367
> 0.090988 0.006170 0.191171
> -0.152109 -0.070948 0.123997
> -0.013069 0.107976 -0.119681
> 0.082294 0.104009 -0.278827
> -0.150950 0.244824 -0.135523
> -0.007191 0.070340 -0.057880
> -0.014188 0.063749 -0.075821
> 0.074964 0.062121 -0.101208
> 0.007447 0.094453 0.075001
> 0.011161 0.118150 0.188059
> 0.070486 0.159509 0.044869
> -0.001513 0.031244 -0.070162
> 0.002094 -0.006172 0.050256
> 0.001316 -0.175574 -0.133276
> -0.005738 -0.162593 0.120144
> vibration 5
> 0.032306 -0.053680 -0.018704
> 0.029972 0.044150 0.002126
> 0.027951 -0.109409 -0.030406
> -0.022552 -0.056713 -0.047702
> 0.035844 0.077711 0.012659
> -0.018125 0.049949 0.024413
> -0.017374 -0.117884 0.068497
> 0.133256 -0.134851 0.234981
> -0.130530 -0.302965 0.060594
> -0.017889 0.087786 -0.052194
> 0.135884 0.115244 -0.194046
> -0.143831 0.242603 -0.056523
> -0.012130 0.113354 0.014606
> 0.165949 0.218257 0.151383
> -0.170025 0.277619 -0.059417
> -0.011718 -0.162827 -0.028624
> 0.155096 -0.275346 -0.207902
> -0.161075 -0.353998 0.080845
> -0.002114 0.048838 -0.006242
> 0.002270 -0.038253 0.004358
> 0.003287 0.142086 -0.002492
> -0.005302 -0.057765 0.014175
> vibration 6
> -0.015510 -0.031562 -0.083970
> -0.009844 0.020752 0.079522
> 0.088835 -0.219345 -0.174985
> -0.116253 0.092200 -0.255833
> 0.087552 0.210188 0.167738
> -0.125634 -0.091058 0.242371
> -0.150771 0.095435 0.010222
> -0.235090 0.096157 -0.112133
> -0.119216 0.235104 0.039480
> -0.133460 -0.047581 0.001860
> -0.245394 -0.074511 0.079066
> -0.123249 -0.178548 -0.037847
> 0.143786 0.056012 -0.024782
> 0.239674 0.108275 0.030646
> 0.146343 0.144893 -0.120401
> 0.155456 -0.047506 0.064195
> 0.233504 -0.092486 0.013009
> 0.143754 -0.116901 0.128943
> 0.008145 -0.008757 -0.048604
> -0.008568 0.001222 0.027049
> -0.010977 -0.038948 -0.129513
> 0.017432 0.003511 0.095214
> vibration 7
> -0.185852 -0.113776 0.011746
> -0.180513 0.061870 -0.039671
> -0.253150 -0.174256 0.025527
> -0.245545 -0.143835 0.005249
> -0.249083 0.071047 -0.067640
> -0.239042 0.136960 -0.072880
> 0.124564 -0.007081 -0.097413
> 0.090189 -0.040742 -0.267545
> 0.185937 0.159287 -0.072078
> 0.095641 0.012056 0.028783
> 0.106715 0.057799 0.164669
> 0.202153 -0.059056 0.051731
> 0.076354 -0.031849 -0.014532
> 0.076274 -0.066653 -0.189139
> 0.182342 -0.133011 0.027208
> 0.106100 0.022538 0.090144
> 0.061930 0.073817 0.230643
> 0.165293 0.145023 -0.002308
> -0.038548 0.070333 -0.005955
> 0.043060 -0.044044 0.017359
> 0.053149 0.191409 -0.028034
> -0.075490 -0.146418 0.037280
> vibration 8
> -0.015945 0.028474 0.124292
> -0.011418 0.057466 0.152452
> -0.004896 0.191799 0.160399
> -0.035818 -0.104262 0.236194
> 0.014412 0.376334 0.239939
> -0.055740 -0.170481 0.377818
> 0.027617 -0.115657 -0.018254
> 0.002926 -0.076691 0.081668
> 0.025507 -0.179485 -0.037123
> 0.032633 -0.158023 -0.028122
> 0.017002 -0.105977 0.176774
> 0.062772 -0.334692 -0.076460
> -0.020347 0.107378 -0.128839
> -0.012289 0.140747 0.010033
> -0.037140 0.189326 -0.207829
> -0.017578 0.081162 -0.076816
> 0.010350 0.094568 0.034841
> 0.001045 0.125940 -0.111973
> 0.005265 -0.012111 -0.123132
> -0.005730 -0.009672 -0.032364
> -0.006757 0.021523 0.030380
> 0.009847 -0.010378 0.026516
> vibration 9
> -0.054152 -0.132901 0.045144
> -0.031369 -0.181018 0.054649
> -0.013507 -0.057827 0.045920
> -0.006651 -0.102816 0.045124
> -0.067253 -0.131279 0.053088
> -0.064259 -0.149309 0.042182
> 0.001936 0.037438 -0.104704
> 0.029906 -0.011676 -0.232582
> 0.003622 0.158518 -0.068912
> 0.031793 0.045708 -0.138606
> 0.046971 -0.029522 -0.409637
> -0.016177 0.303272 -0.074138
> 0.016599 0.116205 0.096679
> 0.021269 0.175521 0.387357
> -0.039267 0.316113 -0.078048
> -0.015856 0.101138 0.050266
> 0.005554 0.127787 0.209467
> -0.015801 0.207400 -0.058635
> 0.062277 -0.117865 0.029804
> -0.069590 -0.032424 0.000336
> -0.084978 0.055711 -0.001278
> 0.115362 0.029604 -0.015947
> vibration 10
> 0.117485 0.043034 0.004594
> 0.009716 -0.081468 0.044613
> 0.082014 0.021271 0.016303
> 0.071911 -0.003325 0.018873
> 0.126905 -0.108559 0.091715
> 0.108084 -0.214107 0.103548
> 0.036174 -0.034146 -0.105340
> -0.047706 0.014598 -0.068369
> -0.083974 0.066743 -0.019664
> -0.045669 -0.063484 -0.180323
> 0.048161 -0.067060 -0.328963
> -0.013897 0.189396 -0.081696
> -0.026686 0.069024 0.136239
> 0.087116 0.155127 0.325358
> 0.010734 0.290044 -0.120352
> 0.061291 0.037801 0.100537
> -0.005127 0.061897 0.070346
> -0.046951 0.088665 -0.018739
> -0.202538 -0.126415 0.002432
> 0.228550 0.002172 -0.001049
> 0.279453 -0.021979 -0.002005
> -0.368705 0.102349 0.001085
> vibration 11
> -0.030761 0.036933 0.038082
> -0.027318 -0.005168 0.018146
> -0.072255 0.398159 0.142031
> 0.023046 -0.219666 0.303543
> -0.061490 -0.174736 -0.036342
> 0.014960 0.114832 -0.110615
> -0.122448 -0.104909 -0.062493
> -0.049343 -0.075711 0.153734
> -0.108955 -0.356157 -0.151520
> -0.113149 0.043824 0.063157
> -0.065596 0.036114 -0.040487
> -0.116309 0.152511 0.101267
> 0.139142 -0.020071 0.085195
> 0.101701 -0.049753 0.029110
> 0.126788 -0.064901 0.144404
> 0.153439 0.052516 -0.133641
> 0.083505 0.106182 -0.043370
> 0.119505 0.150946 -0.262763
> -0.001623 0.014016 0.124116
> 0.002293 -0.017308 -0.208062
> 0.002595 0.003703 0.019580
> -0.001751 -0.003612 0.027912
> vibration 12
> 0.162356 -0.149641 0.046079
> 0.144585 0.087666 -0.018359
> 0.099694 -0.127312 0.082087
> 0.111823 -0.236953 0.091612
> 0.111131 0.067179 -0.040710
> 0.126113 0.123991 -0.036213
> -0.102539 -0.049168 -0.097857
> -0.106978 -0.137234 -0.394468
> -0.030178 0.219583 -0.046915
> -0.093591 0.047312 0.033622
> -0.101418 0.086193 0.167875
> -0.045477 -0.078674 0.013707
> -0.053699 0.020862 -0.023416
> -0.080847 -0.021902 -0.186558
> -0.008691 -0.105259 0.081376
> -0.058130 0.024820 0.064002
> -0.085496 0.112629 0.417224
> 0.005356 0.282145 -0.166526
> -0.003190 0.119799 -0.007319
> 0.004186 -0.206546 0.016426
> 0.004898 0.031786 -0.001714
> -0.003952 0.038878 -0.006916
> vibration 13
> -0.103643 -0.147823 0.037441
> -0.110686 0.013086 -0.002514
> -0.193381 -0.207172 0.061779
> -0.193015 -0.213701 0.045927
> -0.185821 0.069573 -0.020575
> -0.186816 0.070094 -0.012066
> -0.098467 0.107974 0.110974
> -0.187300 0.158515 0.150281
> -0.187461 0.146721 0.163131
> -0.107650 -0.005897 -0.006415
> -0.182125 -0.049013 -0.044923
> -0.181805 -0.043262 -0.050377
> -0.110871 -0.001903 0.011535
> -0.186195 -0.022038 0.064391
> -0.185322 -0.015279 0.069769
> -0.102353 0.041737 -0.147069
> -0.190499 0.066061 -0.211585
> -0.194230 0.047661 -0.209184
> 0.040827 0.001455 0.000433
> 0.250316 0.000698 -0.000192
> 0.204684 -0.001566 -0.000167
> 0.133183 -0.005237 -0.002884
> vibration 14
> 0.073371 -0.244778 0.061961
> 0.052089 -0.241372 0.059689
> 0.147887 -0.156322 0.056433
> 0.150669 -0.166294 0.027769
> 0.009747 -0.203555 0.053518
> 0.013890 -0.205178 0.044703
> 0.067431 0.175305 0.179583
> 0.141603 0.128051 0.110846
> 0.141887 0.104184 0.129069
> 0.048880 0.168555 0.174593
> 0.003850 0.143771 0.146993
> 0.010439 0.134400 0.149434
> 0.050643 0.065650 -0.237539
> 0.013055 0.060759 -0.198611
> 0.009050 0.052356 -0.202436
> 0.071987 0.067355 -0.241956
> 0.145768 0.059326 -0.156441
> 0.147033 0.030858 -0.165427
> -0.007350 -0.001119 -0.001553
> 0.012924 0.000330 -0.001035
> -0.093534 0.001352 0.001108
> -0.205322 0.006248 0.003515
> vibration 15
> 0.000230 0.009701 0.048143
> 0.000510 0.012534 0.039578
> 0.207208 -0.201912 -0.091008
> -0.205852 0.128384 -0.177689
> -0.215272 -0.149500 -0.094644
> 0.216137 0.094166 -0.152897
> -0.000095 0.034914 -0.033569
> 0.203247 0.020972 0.217073
> -0.205090 -0.215527 -0.022603
> 0.000371 0.026525 -0.031234
> -0.211432 -0.007557 0.173651
> 0.214906 -0.176862 -0.004596
> 0.000905 -0.039176 -0.008492
> 0.210226 0.083080 0.152376
> -0.208856 0.151193 -0.078562
> -0.000110 -0.045009 -0.015084
> -0.200571 0.087220 0.193497
> 0.201124 0.174364 -0.124698
> 0.001083 0.000616 0.000709
> 0.000241 0.000792 0.000767
> -0.001666 -0.000135 -0.000144
> -0.001023 0.000034 -0.000015
> vibration 16
> 0.000441 0.043437 0.057188
> -0.009740 0.034842 0.056692
> 0.218386 -0.261482 -0.107419
> -0.253225 0.192590 -0.221118
> -0.247858 -0.243378 -0.113498
> 0.273694 0.163980 -0.213250
> 0.002850 -0.089612 -0.021016
> -0.229602 -0.050016 -0.222177
> 0.127157 0.203114 0.018272
> -0.024753 -0.072483 -0.005686
> 0.232648 -0.017990 -0.204590
> -0.165267 0.197756 0.024104
> 0.034281 0.036775 -0.067147
> -0.117541 -0.028433 -0.070774
> 0.022987 -0.057098 0.039137
> -0.002927 0.046606 -0.098225
> 0.134333 -0.012371 -0.100303
> 0.002890 -0.062496 0.020429
> 0.000037 -0.001635 0.082202
> 0.000180 0.000247 0.090571
> -0.000065 0.000024 -0.019706
> -0.000127 -0.000005 -0.000271
> vibration 17
> -0.003161 -0.093962 0.041721
> 0.033602 -0.065038 0.034108
> 0.129551 -0.091923 -0.013744
> 0.004486 0.021525 -0.058926
> -0.115299 -0.068824 -0.031736
> 0.027354 0.040361 -0.054966
> 0.001507 -0.017616 -0.087353
> 0.124593 0.013885 0.196174
> -0.221819 -0.215542 -0.053056
> -0.024812 -0.003769 -0.069640
> -0.157451 0.015429 0.191808
> 0.223830 -0.194835 -0.025083
> -0.008884 0.057160 0.035859
> -0.260302 -0.106890 -0.250642
> 0.282817 -0.226449 0.155991
> 0.001506 0.057439 0.044929
> 0.226122 -0.106332 -0.267809
> -0.262915 -0.228026 0.188519
> -0.000475 0.078246 0.001701
> -0.000023 0.086691 0.000230
> 0.000175 -0.021448 -0.000103
> 0.000321 -0.001059 0.000146
> vibration 18
> -0.018330 0.139550 -0.032646
> -0.078643 -0.233719 0.061495
> 0.066799 0.136680 -0.069923
> 0.047046 0.168704 -0.021511
> -0.038969 -0.271632 0.078700
> -0.017145 -0.264839 0.043097
> -0.015312 -0.097457 -0.102919
> 0.069651 -0.129385 -0.085761
> 0.051922 -0.100421 -0.133813
> -0.078424 0.171790 0.174278
> -0.036824 0.206249 0.197515
> -0.017996 0.172132 0.210238
> -0.079095 0.065556 -0.233424
> -0.017761 0.097045 -0.251083
> -0.039662 0.069075 -0.274032
> -0.016865 -0.040376 0.135837
> 0.049934 -0.064997 0.156158
> 0.068233 -0.007845 0.153139
> -0.192859 0.001019 0.000372
> -0.012789 -0.000635 0.000632
> 0.185706 -0.001144 -0.000896
> 0.166635 -0.003270 -0.001787
> vibration 19
> 0.002382 0.020135 -0.036206
> -0.009037 -0.000239 -0.047585
> -0.374333 -0.025898 0.115211
> 0.319589 0.069446 0.102622
> 0.361779 0.011891 0.121227
> -0.325393 0.019059 0.115607
> 0.005359 -0.043637 -0.076258
> 0.170169 -0.078685 0.052234
> -0.330680 -0.014220 0.082855
> -0.027319 -0.002414 -0.050102
> -0.185579 -0.034292 0.087426
> 0.304572 -0.032205 0.088733
> 0.036757 0.001192 -0.050902
> 0.020456 0.016834 0.056989
> -0.175497 0.017721 0.064386
> -0.008297 0.022776 -0.112233
> 0.010447 0.044687 0.020541
> 0.202488 0.003132 0.035614
> -0.000069 0.001266 0.125466
> 0.000209 0.001013 0.174996
> 0.000116 -0.000250 -0.035500
> 0.000002 0.000047 -0.005679
> vibration 20
> -0.010366 -0.115302 0.021827
> 0.041302 -0.051082 0.000898
> 0.020297 0.020162 0.042113
> 0.198564 0.039434 0.000288
> 0.006843 0.061772 0.013550
> -0.162115 0.062313 0.015429
> 0.007188 -0.072945 -0.045905
> -0.334344 0.088951 -0.001500
> 0.175801 0.047445 -0.083956
> -0.028939 -0.048579 -0.001865
> 0.308413 0.097097 -0.024505
> -0.198773 0.081693 -0.035316
> -0.011992 -0.047649 0.002144
> 0.361932 0.116199 0.007236
> -0.314606 0.112958 0.024416
> 0.002635 -0.035711 0.024774
> -0.375917 0.116559 -0.034594
> 0.313608 0.092972 0.079446
> -0.000703 0.127146 -0.001410
> 0.000247 0.179399 -0.000966
> 0.000026 -0.040153 0.000284
> 0.000437 -0.007208 0.000190
> vibration 21
> 0.051715 0.013651 0.025786
> -0.055056 -0.018809 -0.024639
> 0.065899 -0.073873 0.001512
> 0.080593 0.109193 -0.047310
> -0.070780 0.110490 -0.000816
> -0.093666 -0.075917 0.042618
> 0.167253 -0.025732 -0.009955
> 0.241969 -0.074702 -0.091228
> 0.232986 -0.022484 -0.030074
> -0.178498 0.039122 0.022307
> -0.266169 0.003817 0.013110
> -0.266948 -0.070958 -0.049778
> 0.236688 -0.018802 0.053663
> 0.347382 0.002548 -0.038747
> 0.362523 0.023728 -0.060309
> -0.219641 0.012710 -0.031825
> -0.314843 0.027333 -0.107985
> -0.311656 0.029983 -0.091127
> -0.003752 -0.000853 -0.050827
> 0.001026 0.000806 0.020785
> -0.000887 -0.000364 0.002308
> 0.000815 -0.000436 0.022276
> vibration 22
> -0.228709 -0.023647 0.009224
> 0.244540 0.044472 -0.014180
> -0.321854 -0.111288 0.017583
> -0.321826 -0.081195 0.021975
> 0.371966 -0.049265 0.012095
> 0.365225 -0.073339 0.030769
> 0.159947 -0.000932 -0.021780
> 0.219926 -0.016669 -0.012465
> 0.227142 -0.086305 -0.071685
> -0.168523 0.010638 0.032723
> -0.252223 -0.054884 -0.074157
> -0.252388 0.007990 0.000914
> -0.070411 -0.015352 -0.018008
> -0.099497 -0.005965 0.087625
> -0.110980 0.028421 -0.044098
> 0.066938 0.016053 0.011376
> 0.089470 -0.000730 -0.036197
> 0.098227 -0.037582 0.082836
> -0.004693 -0.043279 0.001434
> 0.001385 0.012855 0.000085
> -0.001607 0.005014 -0.000319
> 0.000703 0.023972 -0.001249
> vibration 23
> 0.001248 0.020310 0.081672
> -0.002969 -0.018797 -0.078652
> 0.011656 -0.295950 0.001167
> -0.007201 0.260951 -0.142316
> 0.113757 0.242850 0.034346
> -0.128805 -0.188753 0.139851
> -0.002666 0.059181 -0.060944
> 0.008488 0.147891 0.256268
> -0.008452 -0.257347 -0.159422
> -0.000162 -0.056240 0.059252
> 0.117934 -0.089760 -0.226943
> -0.125736 0.220558 0.098082
> -0.010887 0.077078 0.019019
> -0.141164 -0.027159 -0.227524
> 0.102523 -0.148874 0.188207
> 0.008235 -0.079989 -0.020341
> 0.005353 -0.009001 0.297209
> 0.021654 0.142991 -0.247388
> 0.012583 -0.002339 0.000309
> -0.003779 0.001024 -0.000360
> 0.003945 -0.000266 -0.000166
> -0.003670 0.000303 -0.000438
> vibration 24
> 0.079162 0.031182 -0.012891
> -0.137203 -0.035528 0.013609
> 0.146597 0.113331 -0.019859
> 0.150853 0.078068 -0.017113
> -0.293160 0.107455 -0.019872
> -0.259688 0.120027 -0.056282
> 0.083650 -0.033404 -0.022224
> 0.155462 -0.086078 -0.102968
> 0.160084 -0.048869 -0.058750
> -0.145517 0.036640 0.025934
> -0.304071 -0.061595 -0.071286
> -0.273551 -0.118548 -0.081949
> -0.139705 -0.000179 -0.035275
> -0.263716 -0.015060 0.150948
> -0.294761 -0.030792 0.091652
> 0.081912 0.000639 0.032799
> 0.150740 -0.021437 0.058370
> 0.149166 -0.046243 0.119789
> 0.330498 -0.002384 -0.004737
> -0.112869 0.001897 0.002703
> 0.100536 -0.000353 -0.000633
> -0.091595 0.001584 0.001188
> vibration 25
> -0.020309 0.046916 0.086683
> 0.013518 -0.053286 -0.073202
> 0.022990 -0.283257 -0.010651
> -0.038868 0.292150 -0.145080
> -0.034199 0.302132 -0.014564
> 0.067016 -0.335609 0.137624
> -0.078175 -0.121945 -0.033885
> -0.033888 -0.204737 -0.239191
> 0.002254 0.109435 0.002684
> 0.044318 0.150275 0.073775
> 0.074627 0.225241 0.264165
> 0.017549 -0.099658 -0.025250
> -0.049062 -0.081922 0.178296
> -0.063526 -0.074693 0.260954
> -0.027570 0.029532 0.046176
> 0.093456 0.070291 -0.121246
> 0.024970 0.075418 -0.247431
> 0.001267 -0.049054 -0.054438
> -0.006146 -0.013403 -0.172639
> 0.002536 0.006532 0.090068
> -0.002129 -0.001870 -0.024463
> 0.001417 0.000805 0.012994
> vibration 26
> -0.086202 0.130862 -0.048964
> 0.039898 -0.191801 0.062173
> -0.003513 0.187797 -0.073100
> 0.003897 0.119756 0.015384
> 0.036816 -0.198541 0.061918
> 0.019129 -0.103059 -0.005192
> 0.054862 0.008848 0.116399
> -0.028187 -0.032729 -0.147829
> 0.024222 0.255583 0.210948
> -0.026217 -0.043256 -0.139079
> 0.021248 0.067507 0.151199
> -0.060564 -0.269916 -0.236583
> -0.014610 0.062817 0.090577
> 0.028886 0.011988 -0.279535
> -0.053385 -0.153964 0.352234
> 0.029909 -0.080160 -0.072191
> -0.030378 0.017392 0.256130
> 0.031819 0.153352 -0.319413
> 0.004145 0.173192 -0.013208
> -0.000715 -0.088256 0.006471
> 0.000764 0.025365 -0.001705
> -0.001148 -0.015662 0.001500
> vibration 27
> 0.198173 -0.082795 0.022049
> -0.121855 0.085585 -0.022555
> 0.263413 -0.008569 0.022129
> 0.270234 -0.014823 -0.011842
> -0.177442 0.087933 -0.042475
> -0.183014 0.093268 -0.000389
> 0.199232 0.061644 0.062832
> 0.263495 0.024395 -0.003390
> 0.269758 -0.000829 0.021850
> -0.119898 -0.062841 -0.064342
> -0.175986 -0.079975 -0.051243
> -0.178752 -0.049663 -0.081885
> -0.122289 -0.022407 0.087752
> -0.182246 -0.045389 0.081210
> -0.180392 -0.006385 0.101351
> 0.199959 0.022201 -0.084725
> 0.271801 0.018601 -0.005051
> 0.264917 -0.013233 -0.022465
> -0.293875 0.001801 0.000405
> -0.059032 -0.000806 -0.000083
> -0.052358 -0.000100 -0.000216
> 0.128870 -0.001809 -0.001109
> vibration 28
> -0.001289 0.026000 0.140302
> -0.000229 -0.018632 -0.121080
> 0.305576 -0.181743 -0.037745
> -0.300198 0.144093 -0.133988
> 0.385754 0.072343 0.070676
> -0.387924 -0.019897 0.096331
> -0.004198 -0.051832 0.090496
> -0.210187 -0.036287 -0.149066
> 0.222052 0.105388 0.041821
> -0.000391 0.035236 -0.087807
> -0.270196 -0.040342 0.062433
> 0.271367 -0.075138 -0.004602
> 0.000270 -0.021131 -0.058614
> 0.114186 0.039582 0.001512
> -0.114726 0.024093 -0.034706
> 0.005522 0.030195 0.048890
> 0.080757 -0.028268 -0.077459
> -0.098782 -0.012538 0.031151
> 0.000297 0.001872 0.096431
> 0.000755 -0.001291 -0.103371
> -0.000613 0.000221 0.013787
> 0.000062 -0.000049 -0.007108
> vibration 29
> 0.005416 0.046400 0.022400
> 0.000415 -0.057540 -0.014944
> 0.063025 -0.065244 -0.027494
> -0.083208 0.018944 -0.003370
> 0.089218 -0.006677 0.036242
> -0.093914 -0.031178 0.014656
> -0.003774 0.094882 -0.053541
> 0.236552 0.041537 0.111699
> -0.220724 -0.151462 -0.038752
> -0.000523 -0.089842 0.036616
> 0.292711 0.008841 -0.072145
> -0.291676 0.060304 -0.041638
> -0.000135 -0.118926 -0.017385
> 0.382190 0.062462 0.070252
> -0.380175 0.096066 -0.008361
> -0.001563 0.136473 0.026684
> 0.305567 -0.036089 -0.167967
> -0.301596 -0.132469 0.133652
> 0.000216 0.097076 -0.002071
> 0.000277 -0.103281 0.001561
> -0.000326 0.014638 -0.000186
> 0.000122 -0.007830 0.000280
> vibration 30
> -0.002547 -0.003993 0.006567
> 0.003829 0.012738 0.039405
> -0.242240 -0.194909 0.061385
> 0.239981 0.193922 -0.037111
> 0.124399 -0.226719 0.036613
> -0.112852 0.218856 -0.074050
> -0.002904 0.007910 -0.000167
> -0.242236 0.150966 0.139075
> 0.239046 -0.129506 -0.149619
> 0.004165 0.027940 -0.030215
> 0.125413 0.145416 0.177852
> -0.113544 -0.173586 -0.152595
> 0.003856 -0.039918 -0.008456
> -0.115297 -0.045709 0.226875
> 0.125279 0.081028 -0.213766
> -0.002545 -0.004361 -0.006900
> 0.238777 -0.064546 0.187911
> -0.239799 0.044748 -0.199410
> -0.002720 -0.000294 -0.000442
> -0.022432 0.000119 0.000065
> 0.017721 -0.000084 -0.000060
> -0.000246 0.000001 0.000013
> vibration 31
> 0.067102 0.137386 -0.033704
> -0.103616 -0.059818 0.030902
> -0.075380 0.012911 -0.002159
> 0.098983 0.152362 -0.031303
> -0.108609 -0.100992 0.026106
> -0.190589 0.060005 -0.033479
> 0.067717 -0.097124 -0.104099
> -0.070004 -0.008764 -0.008850
> 0.095870 -0.105820 -0.117721
> -0.103056 0.055869 0.037377
> -0.103403 0.073824 0.073720
> -0.194221 -0.057671 -0.035371
> -0.103310 0.004709 -0.066545
> -0.195994 -0.002325 0.067235
> -0.103423 0.026016 -0.099181
> 0.067059 -0.042252 0.134997
> 0.094389 -0.049038 0.150644
> -0.068361 -0.003984 0.012132
> 0.084264 -0.000300 -0.000523
> 0.591787 0.000207 0.000613
> -0.462096 0.000981 0.000459
> 0.002618 0.000204 0.000131
> vibration 32
> -0.000346 -0.008223 -0.033410
> 0.000447 0.005387 0.021747
> -0.220218 -0.079646 0.040294
> 0.219030 0.090363 -0.001659
> -0.273467 0.176614 -0.059233
> 0.274872 -0.182840 0.032320
> -0.000298 -0.024734 0.023812
> -0.220586 0.074944 0.048844
> 0.218981 -0.046924 -0.077462
> 0.000334 0.016070 -0.015790
> -0.272813 -0.139091 -0.123021
> 0.274378 0.119106 0.141866
> 0.000308 -0.021874 -0.006067
> 0.274334 0.063188 -0.173644
> -0.273654 -0.036764 0.181833
> -0.000294 0.033236 0.009556
> 0.219992 -0.043754 0.079544
> -0.219821 0.004450 -0.088263
> -0.000763 0.000226 0.000110
> 0.001014 -0.000116 -0.000090
> -0.000410 0.000018 0.000002
> 0.000011 0.000009 0.000004
> vibration 33
> 0.002723 0.009340 0.024798
> -0.001331 0.008343 0.040231
> -0.332188 -0.323029 0.083208
> 0.309976 0.300644 -0.071206
> -0.016847 -0.090106 0.011694
> 0.022584 0.077667 -0.031570
> -0.048484 0.019856 0.037052
> 0.338197 -0.234690 -0.266455
> 0.054718 -0.063945 -0.037192
> 0.020766 -0.031407 -0.005544
> -0.037485 -0.076118 -0.064285
> -0.053187 0.002788 -0.026358
> -0.019389 0.027943 -0.016946
> 0.031145 0.035717 -0.093659
> 0.054228 -0.017501 -0.013899
> 0.045472 0.004169 0.039996
> -0.362400 0.088224 -0.368582
> -0.005642 0.023510 -0.014492
> -0.000043 0.005768 0.015630
> -0.000049 -0.019329 -0.054517
> 0.000023 0.001831 0.004376
> 0.000038 -0.001035 -0.003253
> vibration 34
> -0.055587 -0.043793 0.013121
> 0.023194 0.028864 -0.005013
> 0.200542 0.217392 -0.033411
> 0.249671 0.255329 -0.085938
> -0.053364 0.056890 -0.032490
> -0.044520 0.066479 0.000555
> 0.025856 -0.031270 0.001961
> 0.181215 -0.129563 -0.116588
> -0.391128 0.283219 0.282349
> -0.010479 -0.016924 0.034833
> 0.038128 -0.020944 -0.046716
> 0.005476 0.075269 0.075116
> -0.012655 -0.028693 -0.024712
> 0.038994 0.006277 0.045993
> 0.014879 0.030543 -0.106957
> 0.029417 -0.027918 0.018181
> 0.143981 -0.050256 0.125545
> -0.381017 0.115773 -0.374949
> -0.000045 -0.015639 0.005804
> 0.000171 0.053268 -0.019952
> -0.000032 -0.004353 0.001742
> -0.000056 0.003532 -0.001104
> vibration 35
> -0.016339 -0.004756 -0.006294
> 0.002381 0.004664 0.021700
> 0.257119 0.237013 -0.058954
> -0.109062 -0.115946 0.046185
> 0.226843 -0.266384 0.056455
> -0.227060 0.271476 -0.082187
> -0.041652 0.003975 -0.003103
> 0.053296 -0.032915 0.010508
> 0.310598 -0.178444 -0.210490
> 0.014076 -0.005077 0.017645
> -0.188629 -0.156765 -0.179207
> 0.132337 0.112856 0.109252
> -0.016578 0.003160 0.011492
> 0.095467 0.026492 -0.124473
> -0.038902 -0.007743 0.034266
> 0.057625 -0.003010 0.002583
> -0.198184 0.074395 -0.133321
> -0.309717 0.041342 -0.256902
> -0.000067 -0.000061 -0.070771
> 0.000229 0.000761 0.107642
> -0.000030 -0.000029 -0.017098
> -0.000005 -0.000117 0.001239
> vibration 36
> 0.057805 0.001286 -0.002469
> -0.016639 0.012163 0.002648
> -0.210686 -0.142420 0.073864
> -0.297918 -0.248313 0.029540
> 0.082227 -0.111652 0.019119
> -0.024171 0.019601 -0.002143
> -0.042778 -0.002585 0.007032
> 0.331395 -0.218230 -0.199648
> 0.048197 0.018238 -0.026416
> 0.010101 0.015757 -0.006082
> 0.152137 0.118149 0.127134
> -0.177975 -0.168358 -0.154360
> 0.006136 0.021516 0.001452
> 0.204069 0.058010 -0.242659
> -0.233460 -0.090576 0.271447
> -0.014764 -0.008828 -0.000928
> 0.249250 -0.066322 0.231187
> -0.121979 0.056985 -0.130035
> 0.000035 -0.071138 -0.000244
> -0.000042 0.112640 -0.001073
> 0.000034 -0.018692 0.000081
> 0.000006 0.001404 0.000016
> vibration 37
> -0.010998 -0.015515 0.021904
> -0.032783 0.033461 0.025717
> 0.023728 -0.028500 0.005272
> 0.126938 0.141028 -0.044937
> 0.263750 -0.301960 0.077551
> -0.001118 0.094674 -0.042976
> 0.033747 -0.037593 -0.035352
> -0.200928 0.103447 0.114260
> -0.224787 0.134552 0.128899
> 0.076990 0.042204 0.048523
> -0.325919 -0.203401 -0.174919
> -0.302899 -0.140615 -0.180606
> -0.044705 0.018134 0.044852
> 0.305958 0.096815 -0.317157
> 0.063280 -0.034417 0.036470
> -0.022322 0.023039 -0.025689
> 0.096602 -0.012374 0.035108
> 0.176083 -0.056622 0.173105
> 0.000081 -0.025490 -0.031738
> -0.000087 -0.016706 -0.027412
> -0.000050 0.003088 0.004797
> 0.000055 -0.000780 -0.000904
> vibration 38
> 0.030919 0.047815 -0.004311
> 0.071682 -0.053729 0.029200
> -0.213692 -0.187304 0.039021
> -0.177727 -0.117556 0.032802
> -0.229802 0.121961 -0.059792
> -0.355323 0.321293 -0.062039
> -0.004275 -0.009577 0.017018
> 0.078222 -0.074440 -0.085174
> -0.026170 0.053786 0.047003
> -0.008574 -0.030969 0.020348
> -0.111371 -0.130941 -0.153950
> 0.182688 0.183098 0.179436
> -0.062767 -0.034768 0.044190
> 0.170945 0.042840 -0.058837
> 0.340102 0.077112 -0.325148
> -0.026233 0.000543 -0.043050
> 0.202475 -0.043841 0.186630
> 0.133814 -0.022542 0.072806
> -0.000083 0.031432 -0.025806
> -0.000101 0.025698 -0.017719
> -0.000023 -0.004685 0.003167
> -0.000010 0.000981 -0.000723
> vibration 39
> 0.080101 0.037264 -0.009096
> -0.024336 -0.012324 0.003716
> -0.287474 -0.263764 0.071452
> -0.284833 -0.263310 0.061452
> 0.050010 -0.053646 0.027370
> 0.047443 -0.054062 -0.000705
> 0.080524 -0.026751 -0.027297
> -0.287095 0.192636 0.190816
> -0.288583 0.186465 0.199970
> -0.024712 0.008528 0.009596
> 0.047032 0.046933 0.028416
> 0.052995 0.032754 0.053062
> -0.022813 0.003649 -0.012604
> 0.042996 0.025937 -0.046195
> 0.041307 0.001837 -0.051776
> 0.080244 -0.010697 0.037420
> -0.287821 0.079386 -0.259058
> -0.288303 0.068701 -0.262488
> 0.015949 0.000371 -0.001847
> -0.051987 0.000085 -0.000801
> -0.013260 -0.000048 0.000080
> 0.007408 -0.000080 0.000133
> vibration 40
> -0.007500 -0.002982 -0.023746
> 0.019464 -0.008737 -0.039966
> 0.092120 0.144055 -0.030217
> -0.054048 -0.086852 0.027693
> -0.241938 0.309135 -0.078309
> 0.082298 -0.190462 0.083530
> -0.024427 0.006521 -0.017840
> 0.013664 -0.005512 0.001198
> 0.116024 -0.122661 -0.121079
> 0.057804 0.019320 -0.023045
> -0.119248 -0.032210 0.061508
> -0.358624 -0.223809 -0.287723
> -0.077493 -0.009254 -0.008308
> 0.275232 0.114657 -0.129531
> 0.361068 0.017228 -0.304759
> 0.035449 -0.003951 -0.010665
> -0.074710 0.027425 -0.089063
> -0.120168 0.045743 -0.157153
> 0.000012 -0.001617 0.139079
> -0.000767 0.000628 0.068576
> -0.000210 0.000001 -0.010719
> 0.000152 0.000321 -0.011622
> vibration 41
> 0.034120 -0.010741 -0.003622
> -0.076843 -0.009413 -0.009284
> -0.075688 -0.092337 0.024500
> -0.110185 -0.149663 0.039926
> 0.272467 -0.129522 0.112694
> 0.361666 -0.302010 0.006979
> -0.025007 -0.017382 0.007584
> 0.122335 -0.122103 -0.132182
> 0.013151 0.001139 -0.004635
> 0.055252 -0.025640 0.017805
> -0.348311 -0.277320 -0.230100
> -0.106917 0.070587 -0.019264
> 0.021880 -0.040872 -0.009881
> -0.256546 -0.093710 0.317711
> 0.075028 0.093140 -0.185885
> -0.009740 -0.023811 -0.003873
> 0.098466 -0.036184 0.149738
> -0.045067 0.028206 -0.078372
> -0.000008 0.143320 0.001019
> 0.000116 0.069301 -0.000372
> 0.000044 -0.011447 0.000112
> 0.000076 -0.012707 0.000174
> vibration 42
> -0.002859 -0.025467 0.006301
> -0.091301 0.035719 -0.009435
> 0.072875 0.038661 -0.007284
> 0.073568 0.037194 -0.011463
> 0.329743 -0.168763 0.122553
> 0.331831 -0.208133 -0.025588
> -0.002914 0.018364 0.018992
> 0.072887 -0.025535 -0.029994
> 0.074294 -0.029442 -0.027070
> -0.091394 -0.026072 -0.026628
> 0.330610 0.191436 0.086356
> 0.331617 0.081532 0.192765
> -0.091751 -0.010192 0.035707
> 0.332611 0.126774 -0.165653
> 0.333495 -0.021238 -0.210622
> -0.002869 0.007206 -0.025518
> 0.074139 -0.008790 0.038317
> 0.073048 -0.012764 0.036586
> 0.056835 0.000379 0.000439
> 0.005072 -0.000016 0.000185
> -0.003563 0.000004 -0.000012
> 0.007371 -0.000042 -0.000024
> vibration 43
> 0.038109 -0.030165 0.009582
> 0.010117 0.006901 -0.003363
> -0.247242 0.322594 0.201099
> -0.228858 0.209513 -0.344297
> -0.074752 -0.127486 -0.068870
> -0.059205 -0.104340 0.128526
> -0.039159 -0.022128 -0.024445
> 0.238377 0.001585 0.415843
> 0.252925 0.396978 -0.004541
> -0.010606 0.004254 0.006492
> 0.061102 -0.019244 -0.167404
> 0.077083 -0.149097 -0.010652
> 0.000305 -0.002979 -0.000712
> -0.017642 -0.005993 0.019874
> 0.013800 0.011980 -0.024391
> 0.001277 0.003288 -0.000283
> -0.024347 0.008946 -0.013482
> 0.008517 -0.023024 0.029552
> 0.000031 0.018952 0.005845
> -0.000055 -0.020894 -0.006384
> -0.000023 0.001526 0.000450
> 0.000022 -0.001758 -0.000489
> vibration 44
> -0.023624 0.019681 -0.002462
> -0.006284 -0.005141 -0.001297
> 0.134110 -0.229803 -0.122804
> 0.160825 -0.103265 0.201236
> 0.028536 0.105853 0.038629
> 0.054924 0.038804 -0.070544
> -0.021303 -0.014437 -0.010787
> 0.148025 -0.015332 0.201003
> 0.118728 0.238117 0.013837
> -0.005871 0.005005 0.001402
> 0.051822 0.006290 -0.072029
> 0.024984 -0.103576 -0.023420
> 0.012004 -0.002347 0.008750
> -0.078908 -0.072502 -0.168744
> -0.079336 0.150547 -0.102385
> 0.044372 0.009728 -0.035880
> -0.276465 0.227368 0.399761
> -0.278669 -0.399471 0.223354
> -0.000010 -0.006166 0.018421
> 0.000021 0.006454 -0.020542
> -0.000010 -0.000450 0.001411
> -0.000009 0.000600 -0.001640
> vibration 45
> 0.011216 -0.013355 0.004126
> -0.028336 -0.043011 0.012124
> -0.082583 0.131399 0.072864
> -0.079049 0.086249 -0.131595
> 0.201971 0.378129 0.200576
> 0.195793 0.259043 -0.362812
> -0.010887 -0.008996 -0.009999
> 0.076184 0.005790 0.151254
> 0.079458 0.144460 0.004920
> 0.026973 -0.028112 -0.031595
> -0.183688 0.024576 0.423237
> -0.193636 0.402422 0.029681
> 0.001363 0.002345 0.002938
> -0.001235 -0.008683 -0.040555
> -0.017859 0.007022 0.006460
> -0.000536 0.001024 0.000991
> 0.000633 -0.003704 -0.014430
> 0.007213 0.002235 0.002398
> -0.000050 -0.018225 -0.004472
> -0.000006 -0.008909 -0.002089
> 0.000003 0.001062 0.000233
> 0.000000 0.000264 0.000035
> vibration 46
> 0.005969 -0.007508 0.000903
> -0.014693 -0.023192 0.003091
> -0.040412 0.078383 0.039401
> -0.045823 0.038641 -0.065554
> 0.096112 0.219856 0.104951
> 0.111002 0.114407 -0.177190
> 0.006907 0.006694 0.005272
> -0.051872 0.000469 -0.086950
> -0.046180 -0.098546 -0.007218
> -0.017329 0.020702 0.017883
> 0.127549 -0.003798 -0.249768
> 0.114689 -0.279433 -0.031535
> 0.031680 -0.013924 0.048122
> -0.223640 -0.207285 -0.442425
> -0.221707 0.412346 -0.265092
> -0.012938 -0.004276 0.015555
> 0.092569 -0.081280 -0.157150
> 0.092963 0.150612 -0.092625
> -0.000031 -0.004586 0.017706
> -0.000005 -0.002186 0.008803
> -0.000008 0.000277 -0.001003
> 0.000010 0.000084 -0.000191
> vibration 47
> 0.028761 -0.029605 0.007718
> 0.005840 0.013825 -0.003459
> -0.184715 0.276968 0.162379
> -0.183567 0.164405 -0.277030
> -0.053828 -0.142530 -0.063682
> -0.054220 -0.096923 0.122912
> 0.028570 0.021433 0.021724
> -0.183653 0.001892 -0.320459
> -0.182965 -0.321171 -0.004004
> 0.005991 -0.009985 -0.010382
> -0.054314 0.016549 0.157255
> -0.055087 0.156085 0.022295
> 0.006039 -0.004038 0.014062
> -0.055834 -0.059697 -0.148966
> -0.055244 0.129996 -0.094539
> 0.028894 0.008153 -0.029637
> -0.184546 0.158503 0.282544
> -0.185358 -0.280906 0.159902
> 0.008071 -0.000041 0.000180
> -0.000096 0.000012 -0.000075
> 0.003171 0.000009 -0.000001
> 0.001686 -0.000017 -0.000019
> vibration 48
> -0.012572 0.012609 -0.003318
> 0.011999 0.040741 -0.010107
> 0.088207 -0.120843 -0.073807
> 0.087850 -0.070362 0.123668
> -0.126775 -0.314094 -0.147906
> -0.127938 -0.209297 0.277073
> -0.012632 -0.009153 -0.009236
> 0.088085 -0.003476 0.141671
> 0.087821 0.142132 -0.000867
> 0.012093 -0.029165 -0.030288
> -0.127158 0.029235 0.346823
> -0.128124 0.345131 0.042526
> 0.012025 -0.011694 0.040507
> -0.128230 -0.136132 -0.321275
> -0.127202 0.286657 -0.199860
> -0.012652 -0.003464 0.012632
> 0.088207 -0.072232 -0.123465
> 0.088508 0.125171 -0.068340
> 0.024721 0.000009 0.000095
> -0.002100 -0.000012 0.000039
> -0.000652 -0.000011 -0.000010
> -0.002468 -0.000009 -0.000010
> vibration 49
> -0.000403 -0.000438 -0.000125
> 0.024454 0.025803 -0.005270
> -0.000025 0.000291 0.000795
> -0.001416 0.001752 0.001702
> -0.138982 -0.072978 0.332811
> -0.141400 -0.225209 -0.267653
> -0.000241 0.000300 -0.000072
> -0.000996 -0.001716 0.000569
> 0.000731 -0.000978 0.001686
> 0.012431 -0.010134 -0.008788
> -0.074944 0.171272 -0.055367
> -0.067606 -0.057424 0.160781
> -0.037282 0.011192 -0.038537
> 0.212254 -0.519501 0.093483
> 0.215308 0.388790 0.353088
> 0.000608 -0.000202 0.000567
> 0.001130 0.001471 -0.000884
> 0.001019 -0.000555 -0.001093
> -0.000003 0.000054 -0.000105
> 0.000004 -0.000152 0.000305
> 0.000001 -0.000018 0.000041
> 0.000003 0.000021 -0.000054
> vibration 50
> 0.000334 0.000559 -0.000256
> -0.029201 -0.030365 0.008335
> 0.001972 -0.001013 0.003614
> 0.001110 -0.001763 -0.001167
> 0.171310 0.088112 -0.405996
> 0.163811 0.264554 0.312936
> -0.000498 0.000341 0.000505
> -0.000976 -0.001327 -0.000094
> -0.001612 0.000481 -0.002675
> 0.035118 -0.025897 -0.027494
> -0.202271 0.470695 -0.150292
> -0.200516 -0.168989 0.467816
> -0.007467 0.003529 -0.007356
> 0.045771 -0.109223 0.019062
> 0.039764 0.073581 0.067637
> 0.000173 -0.000289 -0.000020
> 0.000827 0.001475 -0.000189
> -0.000992 0.002072 0.001472
> -0.000015 -0.000103 -0.000042
> 0.000014 0.000310 0.000155
> 0.000001 0.000042 0.000018
> 0.000009 -0.000058 -0.000040
> vibration 51
> 0.000691 -0.001811 0.000457
> 0.026089 0.028260 -0.006855
> -0.007254 0.004303 -0.017939
> -0.007427 0.012521 0.013703
> -0.151773 -0.079565 0.361053
> -0.149268 -0.240183 -0.283321
> 0.000883 0.001431 0.001491
> -0.008284 -0.020155 0.006038
> -0.008468 0.006476 -0.020212
> 0.027292 -0.021076 -0.021845
> -0.159009 0.369498 -0.117195
> -0.155911 -0.130613 0.364784
> 0.026188 -0.008370 0.027960
> -0.150713 0.368263 -0.067130
> -0.151516 -0.273150 -0.249381
> 0.000759 0.000550 -0.001863
> -0.007845 -0.019245 0.004231
> -0.007648 0.014115 0.013314
> 0.000750 0.000000 0.000011
> -0.000692 0.000008 0.000007
> -0.000078 0.000001 -0.000002
> -0.000553 -0.000015 -0.000019
> vibration 52
> 0.037174 -0.039983 0.010214
> -0.001663 0.000346 0.000016
> -0.206774 0.115061 -0.521036
> -0.211123 0.351604 0.400953
> 0.001663 0.000219 -0.003707
> 0.000779 0.000921 0.001959
> -0.007372 -0.005113 -0.006414
> 0.038783 0.097713 -0.030812
> 0.044134 -0.035326 0.103524
> 0.000385 -0.000404 0.000399
> -0.002467 0.005162 -0.001715
> 0.001310 0.000670 -0.002510
> 0.001022 -0.000312 -0.000472
> -0.001447 0.003260 -0.000257
> 0.001252 0.001689 0.002190
> -0.025666 -0.007202 0.027518
> 0.144221 0.359722 -0.071627
> 0.144144 -0.272968 -0.249530
> -0.000041 0.000249 -0.000148
> 0.000015 -0.000425 0.000249
> -0.000014 0.000099 -0.000054
> -0.000006 0.000040 -0.000025
> vibration 53
> -0.011261 0.011882 -0.004151
> 0.000472 0.000033 0.000607
> 0.065687 -0.035922 0.162921
> 0.061070 -0.103546 -0.117881
> 0.001681 0.001007 -0.003428
> -0.002138 -0.003052 -0.003700
> 0.035499 0.028154 0.027617
> -0.199926 -0.490807 0.155026
> -0.199210 0.162525 -0.478259
> -0.001509 -0.000550 -0.000014
> -0.000314 0.000883 0.000406
> 0.001790 0.001950 -0.003950
> 0.001075 0.000554 -0.000220
> 0.001361 -0.002826 0.000982
> -0.001780 -0.003040 -0.002235
> -0.026552 -0.008873 0.028132
> 0.153265 0.378607 -0.075311
> 0.145191 -0.277435 -0.253864
> 0.000023 -0.000150 -0.000249
> -0.000008 0.000240 0.000411
> 0.000008 -0.000059 -0.000093
> 0.000006 -0.000023 -0.000041
> vibration 54
> -0.024101 0.026542 -0.006974
> 0.002283 0.001183 -0.000230
> 0.135270 -0.075938 0.339382
> 0.136947 -0.228614 -0.259225
> -0.007937 -0.003772 0.018052
> -0.008014 -0.012257 -0.014698
> -0.027749 -0.022451 -0.022181
> 0.156758 0.384878 -0.120373
> 0.156737 -0.126476 0.375318
> 0.002476 -0.000798 -0.000927
> -0.008297 0.018300 -0.006101
> -0.008396 -0.006971 0.018898
> 0.002433 -0.000439 0.001120
> -0.008458 0.019819 -0.003428
> -0.007947 -0.013891 -0.012360
> -0.026945 -0.008433 0.029407
> 0.153981 0.381354 -0.076960
> 0.150113 -0.284024 -0.261211
> 0.000804 0.000018 0.000001
> -0.000318 -0.000034 0.000009
> 0.000246 0.000010 0.000003
> 0.000096 0.000002 -0.000001
> vibration 55
> 0.000113 -0.005082 -0.019703
> -0.000260 0.012898 0.051963
> 0.054900 -0.032078 0.131068
> -0.056217 0.091728 0.099920
> 0.153647 0.081907 -0.346756
> -0.150539 -0.234567 -0.268571
> 0.000197 -0.013755 0.013690
> 0.051767 0.122057 -0.035507
> -0.054208 0.039279 -0.124930
> -0.000179 0.037170 -0.035887
> 0.147985 -0.328914 0.098900
> -0.145739 -0.111338 0.326098
> -0.000270 -0.050412 -0.014577
> -0.147431 0.341898 -0.067567
> 0.150693 0.255126 0.239994
> 0.000018 0.018939 0.005356
> -0.053854 -0.126864 0.028303
> 0.053604 -0.095170 -0.091089
> -0.000007 -0.000001 0.000010
> 0.000010 -0.000002 -0.000007
> -0.000001 -0.000005 0.000003
> -0.000005 -0.000003 -0.000001
> vibration 56
> 0.000260 -0.006572 -0.025073
> -0.000213 0.017411 0.069883
> 0.068253 -0.040533 0.165237
> -0.071226 0.117951 0.128149
> 0.204449 0.108351 -0.462503
> -0.202197 -0.315844 -0.361518
> -0.000590 0.004842 -0.005306
> -0.016358 -0.039225 0.011513
> 0.022217 -0.016100 0.051876
> -0.000238 -0.014857 0.014461
> -0.056367 0.124632 -0.039445
> 0.060753 0.045050 -0.137103
> 0.000510 0.051203 0.014863
> 0.146902 -0.341427 0.065805
> -0.154161 -0.261042 -0.246960
> 0.000372 -0.018210 -0.005422
> 0.049350 0.117903 -0.026311
> -0.052796 0.094839 0.091097
> 0.000000 0.000436 0.000790
> 0.000000 -0.000206 -0.000379
> -0.000001 0.000037 0.000065
> 0.000000 -0.000068 -0.000114
> vibration 57
> 0.000478 0.001352 0.006553
> 0.000397 -0.004334 -0.017760
> -0.020149 0.012089 -0.048642
> 0.015802 -0.026099 -0.028591
> -0.054775 -0.030986 0.123920
> 0.048506 0.074062 0.087701
> 0.000085 -0.018562 0.018281
> 0.069282 0.165790 -0.048048
> -0.070821 0.051896 -0.165488
> -0.000275 0.052402 -0.050641
> 0.207819 -0.462992 0.139183
> -0.203893 -0.156950 0.456905
> 0.000062 0.051014 0.014712
> 0.150011 -0.348709 0.069893
> -0.149717 -0.254899 -0.237626
> -0.000404 -0.018219 -0.004884
> 0.052653 0.125691 -0.028263
> -0.048757 0.087810 0.084055
> -0.000001 0.000785 -0.000418
> -0.000001 -0.000376 0.000205
> 0.000000 0.000067 -0.000043
> -0.000001 -0.000104 0.000037
> vibration 58
> 0.000216 -0.013491 -0.052408
> 0.000105 -0.004899 -0.019621
> 0.148751 -0.086031 0.353024
> -0.151574 0.245771 0.268087
> -0.060180 -0.030918 0.132752
> 0.059158 0.089671 0.103321
> 0.000318 -0.036446 0.035864
> 0.140032 0.328294 -0.095834
> -0.143710 0.103799 -0.329150
> 0.000075 -0.013562 0.013087
> -0.056125 0.121724 -0.037006
> 0.055197 0.041569 -0.120415
> 0.000075 0.018256 0.005250
> 0.055690 -0.126076 0.024527
> -0.056461 -0.093662 -0.087504
> 0.000076 0.049783 0.014061
> -0.143969 -0.337298 0.074967
> 0.143061 -0.252642 -0.241375
> -0.000009 -0.000001 -0.000011
> -0.000003 0.000001 -0.000030
> 0.000003 0.000003 0.000006
> -0.000003 0.000002 -0.000001
> vibration 59
> -0.000327 0.018169 0.070739
> -0.000095 0.006256 0.025076
> -0.200060 0.116693 -0.476443
> 0.203887 -0.332205 -0.361366
> 0.076914 0.039181 -0.168958
> -0.076011 -0.114523 -0.132024
> 0.000628 -0.025379 0.024596
> 0.094601 0.223609 -0.066420
> -0.100911 0.071119 -0.231061
> 0.000018 -0.009129 0.008505
> -0.036576 0.079615 -0.025188
> 0.037240 0.026790 -0.080226
> 0.000065 0.013962 0.003777
> 0.042078 -0.095871 0.017702
> -0.043605 -0.070732 -0.067167
> -0.000339 0.040196 0.011116
> -0.113774 -0.269009 0.058800
> 0.116821 -0.204873 -0.198102
> 0.000000 0.000077 0.000270
> -0.000002 0.000379 0.001191
> 0.000000 -0.000072 -0.000202
> 0.000000 -0.000011 -0.000016
> vibration 60
> 0.000449 0.001096 0.003189
> -0.000026 0.000498 0.000958
> -0.011387 0.007802 -0.025241
> 0.007138 -0.011574 -0.014860
> 0.003804 0.002646 -0.007075
> -0.002501 -0.003691 -0.005814
> 0.000258 -0.047344 0.046804
> 0.182402 0.428885 -0.123848
> -0.185682 0.134922 -0.427466
> 0.000036 -0.016663 0.016308
> -0.069527 0.149662 -0.045159
> 0.068547 0.052024 -0.149112
> -0.000108 -0.021037 -0.006222
> -0.064607 0.144866 -0.028609
> 0.065226 0.108536 0.100611
> -0.000239 -0.059924 -0.017183
> 0.173512 0.406837 -0.091753
> -0.171231 0.304285 0.290389
> -0.000004 -0.000269 0.000074
> -0.000001 -0.001188 0.000378
> -0.000001 0.000207 -0.000060
> -0.000001 0.000013 0.000002
> &SUBSYS
> &CELL
> # ABC [angstrom] 23 15 10.0
> ABC [angstrom] 25 17 12
> PERIODIC NONE
> &END CELL
> &TOPOLOGY
> CONNECTIVITY OFF
> COORDINATE XYZ
> COORD_FILE_NAME fluor.xyz
> CENTER_COORDINATES
> &END TOPOLOGY
> &KIND C
> POTENTIAL GTH
> &POTENTIAL
> # C GTH-PBE-q4
> 2 2
> 0.33847124 2 -8.80367398 1.33921085
> 2
> 0.30257575 1 9.62248665
> 0.29150694 0
> &END POTENTIAL
> &BASIS
> # C DZVP-GTH-PBE
> 2
> 2 0 1 4 2 2
> 4.3657614966 0.1476030280 0.0000000000 -0.0864171061
> 0.0000000000
> 1.2749626469 -0.0210014779 0.0000000000 -0.2743211800
> 0.0000000000
> 0.4052884311 -0.7098993929 0.0000000000 -0.4772572587
> 0.0000000000
> 0.1172717248 -0.3801259461 1.0000000000 -0.4035098365
> 1.0000000000
> 3 2 2 1 1
> 0.6000000000 1.0000000000
> &END BASIS
> &END KIND
> &KIND F
> POTENTIAL GTH
> &POTENTIAL
> # F GTH-PBE-q7
> 2 5
> 0.21492959 2 -21.57302836 3.19977615
> 2
> 0.19468402 1 23.74354045
> 0.18615608 0
> &END POTENTIAL
> &BASIS
> # F aug-DZVP-GTH
> 4
> 2 0 1 4 2 2
> 10.7079832847 0.1525178777 0.0000000000 -0.1028649478
> 0.0000000000
> 3.1757210204 -0.0450363043 0.0000000000 -0.3085265610
> 0.0000000000
> 0.9750975650 -0.6987425604 0.0000000000 -0.4757649909
> 0.0000000000
> 0.2701246771 -0.3801470341 1.0000000000 -0.3724954705
> 1.0000000000
> 3 2 2 1 1
> 1.6400000000 1.0000000000
> 2 0 0 1 1
> 0.09863000 1.0000000000
> 2 1 1 1 1
> 0.08502000 1.0000000000
> &END BASIS
> &END KIND
> &KIND H
> POTENTIAL GTH
> &POTENTIAL
> # H GTH-PBE-q1
> 1
> 0.20000000 2 -4.17890044 0.72446331
> 0
> &END POTENTIAL
> &BASIS
> # H DZVP-GTH-PBE
> 2
> 1 0 0 4 2
> 8.4486934208 -0.0290463773 0.0000000000
> 1.8581649215 -0.1327955318 0.0000000000
> 0.5076108225 -0.4061407363 0.0000000000
> 0.1673904511 -0.5490803703 1.0000000000
> 2 1 1 1 1
> 0.7000000000 1.0000000000
> &END BASIS
> &END KIND
> &KIND N
> POTENTIAL GTH
> &POTENTIAL
> # N GTH-PBE-q5
> 2 3
> 0.28379052 2 -12.41522559 1.86809592
> 2
> 0.25540500 1 13.63026257
> 0.24549453 0
> &END POTENTIAL
> &BASIS
> # N DZVP-GTH-PBE
> 2
> 2 0 1 4 2 2
> 6.1646187898 0.1507499417 0.0000000000 -0.0938164220
> 0.0000000000
> 1.8037211883 -0.0339053520 0.0000000000 -0.2912161121
> 0.0000000000
> 0.5658506122 -0.7128963473 0.0000000000 -0.4795028541
> 0.0000000000
> 0.1603297607 -0.3703029459 1.0000000000 -0.3849298984
> 1.0000000000
> 3 2 2 1 1
> 0.7000000000 1.0000000000
> &END BASIS
> &END KIND
> &KIND O
> POTENTIAL GTH
> &POTENTIAL
> # O GTH-PBE-q6
> 2 4
> 0.24455430 2 -16.66721480 2.48731132
> 2
> 0.22095592 1 18.33745811
> 0.21133247 0
> &END POTENTIAL
> &BASIS
> # O DZVP-GTH-PBE
> 2
> 2 0 1 4 2 2
> 8.2968917719 0.1521363234 0.0000000000 -0.0985730287
> 0.0000000000
> 2.4314066255 -0.0407682329 0.0000000000 -0.3018606942
> 0.0000000000
> 0.7547606612 -0.7133526943 0.0000000000 -0.4800913367
> 0.0000000000
> 0.2102342150 -0.3666620394 1.0000000000 -0.3745464613
> 1.0000000000
> 3 2 2 1 1
> 0.8000000000 1.0000000000
> &END BASIS
> &END KIND
> &KIND Si
> POTENTIAL GTH
> &POTENTIAL
> # Si GTH-PBE-q4
> 2 2
> 0.44000000 1 -6.26928833
> 2
> 0.43563383 2 8.95174150 -2.70627082
> 3.49378060
> 0.49794218 1 2.43127673
> &END POTENTIAL
> &BASIS
> # Si DZVP-GTH-PBE
> 2
> 3 0 1 4 2 2
> 1.1815290892 0.3214648125 0.0000000000 0.0458533253
> 0.0000000000
> 0.4454622072 -0.2454343061 0.0000000000 -0.2633419994
> 0.0000000000
> 0.1674585747 -0.7952663455 0.0000000000 -0.5433222352
> 0.0000000000
> 0.0564288769 -0.1828967955 1.0000000000 -0.3560783416
> 1.0000000000
> 3 2 2 1 1
> 0.4500000000 1.0000000000
> &END BASIS
> &END KIND
> &END SUBSYS
> ! -*- cp2k -*-
> @SET SCF_CONV 1.0E-8
> @SET CUTOFF 500
> @SET FUNCTIONAL PBE
> @SET DECOUPLING MT
> @SET CHARGE 1
>
> &FORCE_EVAL
> &PRINT
> &FORCES OFF
> &END
> &END
>
> METHOD QS
>
> &DFT
> CHARGE ${CHARGE}
> &MGRID
> CUTOFF ${CUTOFF}
> NGRIDS 5
> &END MGRID
> &QS
> EPS_DEFAULT 1.0E-12
> &END QS
> &SCF
> SCF_GUESS RESTART
> EPS_SCF ${SCF_CONV}
> MAX_SCF 30
> &PRINT
> &RESTART
> LOG_PRINT_KEY T
> FILENAME =./WFN_restart-1.wfn
> &EACH
> QS_SCF 0
> &END EACH
> ADD_LAST NUMERIC
> COMMON_ITERATION_LEVELS 1
> &END RESTART
> &END PRINT
> &OT ON
> MINIMIZER DIIS
> ! MINIMIZER CG
> ! PRECONDITIONER FULL_ALL
> ! PRECONDITIONER FULL_KINETIC
> PRECONDITIONER FULL_SINGLE_INVERSE
> !ENERGY_GAP 0.001
> &END OT
> &OUTER_SCF
> EPS_SCF ${SCF_CONV}
> MAX_SCF 5
> &END OUTER_SCF
> &END SCF
> &XC
> &XC_FUNCTIONAL ${FUNCTIONAL}
> &END XC_FUNCTIONAL
> &END XC
> @IF ( ${DECOUPLING} == NONE )
> &POISSON
> &END
> @ENDIF
> @IF ( ${DECOUPLING} == MT )
> &POISSON
> POISSON_SOLVER MT
> PERIODIC NONE
> &MT
> &END
> &END
> @ENDIF
> @IF ( ${DECOUPLING} == WAVELET )
> &POISSON
> POISSON_SOLVER WAVELET
> PERIODIC NONE
> &WAVELET
> SCF_TYPE 60
> &END
> &END
> @ENDIF
> &END DFT
>
> ! Include subsys
> @INCLUDE 'subsys.inc'
> &END FORCE_EVAL
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