756 lines
35 KiB
Plaintext
756 lines
35 KiB
Plaintext
hostname is akhaberhauer
|
|
|
|
uff (akhaberhauer) : TURBOMOLE V6.6( 19103 ) 21 May 2014 at 15:45:05
|
|
Copyright (C) 2014 TURBOMOLE GmbH, Karlsruhe
|
|
|
|
|
|
2015-05-04 14:21:42.449
|
|
|
|
|
|
uff (akhaberhauer) : TURBOMOLE V6.6( 19103 ) 21 May 2014 at 15:45:05
|
|
Copyright (C) 2014 TURBOMOLE GmbH, Karlsruhe
|
|
|
|
|
|
2015-05-04 14:21:42.450
|
|
|
|
|
|
u f f
|
|
|
|
by K. May, R. Ahlrichs
|
|
|
|
quantum chemistry group
|
|
university karlsruhe
|
|
germany
|
|
|
|
|
|
<UFF<-rdparm> 127 atomtypes are read from file
|
|
/opt/TURBOMOLE_6.6/parameter/uffparms.in
|
|
|
|
<UFF> The following terms are included in the Force Field !
|
|
<UFF> Bond terms are included !
|
|
<UFF> Angle terms are included !
|
|
<UFF> Torsion terms are included !
|
|
<UFF> Inversion terms are included !
|
|
<UFF> Nonbonded terms (vdW) are included !
|
|
<UFF> Nonbonded terms (el) are included !
|
|
|
|
<UFF> Required memory : 16.90 MB
|
|
|
|
|
|
symmetry group of the molecule : c1
|
|
|
|
the group has the following generators :
|
|
c1(z)
|
|
|
|
1 symmetry operations found
|
|
<getnxt12> There is no topology check!
|
|
|
|
Bond analyse
|
|
------------
|
|
Group# MTYPE UFFTYPE # of Atoms # of next Neighbours
|
|
1 c c_3 22 4
|
|
2 h h_ 64 1
|
|
3 c c_2 42 3
|
|
4 n n_r 3 2
|
|
5 n n_3 6 3
|
|
6 o o_r 3 1
|
|
7 cl cl 3 1
|
|
8 s s_r 3 2
|
|
|
|
Molecule: natoms= 146
|
|
c c_3 -5.97625209223677 -5.11143990348173 -5.01691825895876
|
|
h h_ -5.35435682793226 -6.99996209184811 -4.44440172747917
|
|
c c_2 -3.89235395358054 -3.73245761143562 -6.39594004628105
|
|
n n_r -3.77100046564196 -1.25600156093450 -6.49515085723016
|
|
c c_2 -1.62357823816571 -0.68105673137415 -7.86500974047931
|
|
c c_2 -0.41491771836704 -2.86872842472734 -8.62180593936906
|
|
n n_3 -1.90765831107844 -4.81963330732947 -7.69176550676736
|
|
c c_3 -1.27724246061336 -7.51354222264049 -7.83673282348987
|
|
h h_ -0.85009556854997 -7.96384959818853 -9.81059202045556
|
|
h h_ -2.98445733180400 -8.56580655103758 -7.34926171586728
|
|
c c_3 1.96418871245326 -3.27981434541472 -10.07624329514777
|
|
h h_ 2.75157031777637 -1.43658435711089 -10.56098715001538
|
|
h h_ 1.61451322190626 -4.33787144029955 -11.82896522826227
|
|
h h_ 3.35195558540070 -4.34982131247347 -8.97074972795740
|
|
c c_2 -0.79851379299933 1.97399015498669 -8.20992746754154
|
|
o o_r 1.07894952906479 2.59689453304616 -9.45044669124192
|
|
n n_3 -6.48666712072918 -3.74594061842115 -2.69361185036293
|
|
h h_ -6.62532237422263 -1.83629715004011 -2.79340658668710
|
|
c c_3 -8.40905244550642 -5.37579784960859 -6.64689851131746
|
|
h h_ -9.01663190051864 -3.44334992214635 -7.11025822526534
|
|
c c_3 -10.50501780832942 -6.69057971985173 -5.13571249079558
|
|
h h_ -9.91962562784341 -8.59975850457668 -4.57489619866775
|
|
h h_ -12.22874718516796 -6.85505146690959 -6.27353454780429
|
|
h h_ -10.96151611566140 -5.64037916136437 -3.41476384596158
|
|
c c_3 -7.88893688585607 -6.78659084651263 -9.12762080753619
|
|
h h_ -7.29949577815773 -8.74340660348582 -8.76001767413911
|
|
h h_ -6.41554784463587 -5.86681994160749 -10.25488269696910
|
|
h h_ -9.60559509647796 -6.87002565678657 -10.28252050858039
|
|
c c_3 -1.79780720816550 6.34411808653892 -6.83581046439716
|
|
h h_ 0.10431288253529 6.60244005842474 -7.61456811554024
|
|
c c_2 -1.87313754997333 7.07648655159931 -4.07729408027414
|
|
n n_r -3.52407051877563 6.13062287516913 -2.48487667014926
|
|
c c_2 -3.00291768845093 7.20335728395547 -0.16219594987603
|
|
c c_2 -0.99745962492681 8.86245934985762 -0.35649211065354
|
|
n n_3 -0.29823128705884 8.77955574159963 -2.88726814987185
|
|
c c_3 1.92674397810274 10.03076268938977 -3.95559363861756
|
|
h h_ 1.82167482716907 12.04611687072659 -3.49521666839782
|
|
h h_ 1.78736760511699 9.88702974177726 -6.01019705378918
|
|
c c_3 0.29412925854219 10.46747235157602 1.56756656661437
|
|
h h_ -0.64051076746695 10.17784668835373 3.38266609170406
|
|
h h_ 0.19642115781395 12.48155625900631 1.07240257287741
|
|
h h_ 2.29799844033377 9.97036704218275 1.74630404522199
|
|
c c_2 -4.43141212798694 6.45059470549637 2.12527029082872
|
|
o o_r -3.95247407871739 7.24019409340904 4.27169984516736
|
|
n n_3 -2.32374652581218 3.65490910909301 -6.98871557574086
|
|
h h_ -3.67225225965018 2.94298143366681 -5.82678344786572
|
|
c c_3 -3.68803997662737 7.90851312578447 -8.45802167467834
|
|
h h_ -5.57538675533910 7.54870378987726 -7.66613458430920
|
|
c c_3 -3.63448929541888 7.02055065806590 -11.21732437384525
|
|
h h_ -4.96999390243524 8.11910004863575 -12.35857609481254
|
|
h h_ -4.13937725291783 5.02250447838018 -11.37279970170229
|
|
h h_ -1.74167194852507 7.25510648924148 -12.03159167977877
|
|
c c_3 -3.14947823327608 10.75375924666673 -8.28134645419953
|
|
h h_ -1.27620726863776 11.20424633517001 -9.05538999453151
|
|
h h_ -3.22784158552719 11.44487253360225 -6.33092439662434
|
|
h h_ -4.54064850298885 11.82087890116704 -9.38359082627701
|
|
c c_3 -7.83788687923923 3.55953066274139 3.54020235488162
|
|
h h_ -7.13848714321100 4.28111805124105 5.34956599424017
|
|
c c_2 -7.39330499592861 0.74482988609848 3.33407594159440
|
|
n n_r -7.12057783070442 -0.40635669206722 1.15258044016132
|
|
c c_2 -6.73358535129348 -2.92925295125662 1.69738111434033
|
|
c c_2 -6.78485721175832 -3.32261116211880 4.27633968974144
|
|
n n_3 -7.23702199912238 -0.94888326981792 5.31078144406144
|
|
c c_3 -7.23061526061405 -0.35899977723188 8.01791693052175
|
|
h h_ -8.61147650735409 -1.58764944211899 8.94980986165151
|
|
h h_ -7.92970621539217 1.57226839420560 8.21963026637084
|
|
c c_3 -6.43517548511509 -5.66260517527630 5.80914833462102
|
|
h h_ -6.20375811110100 -7.25248865162959 4.51610001565960
|
|
h h_ -8.06575043428780 -6.02166731347057 7.04256162114391
|
|
h h_ -4.76103989193538 -5.53008661842679 7.02272327620088
|
|
c c_2 -6.25234882812851 -4.78067924871662 -0.34586693649878
|
|
o o_r -5.71261885608186 -7.02315848012928 0.03228351433638
|
|
n n_3 -6.33510598261119 4.79265236452197 1.60452677518441
|
|
h h_ -6.35929372122168 4.03045476142660 -0.15450778807700
|
|
c c_3 -10.67821347607975 4.27526556940750 3.27237581643784
|
|
h h_ -11.26218061408895 3.64256541799300 1.38131515895716
|
|
c c_3 -11.01405314777221 7.14967337705462 3.45423606748007
|
|
h h_ -13.00531917906574 7.66750784828996 3.21025522721672
|
|
h h_ -9.90598293899965 8.12774724644722 2.00940211093606
|
|
h h_ -10.39304662166800 7.84469612941385 5.30758837381470
|
|
c c_3 -12.33327549648240 2.92250738485268 5.23310255061565
|
|
h h_ -11.83573120370845 3.51152122547236 7.16054799505892
|
|
h h_ -12.15721292521587 0.86278999282024 5.11839617434949
|
|
h h_ -14.32722720655599 3.40117539225784 4.94220340095241
|
|
c c_2 -4.65403925192129 -0.65021810163897 9.24171547945313
|
|
c c_2 -2.55476970295494 0.54094846745713 8.19329749962692
|
|
c c_2 -4.37799788500525 -2.20644347686682 11.38568177577755
|
|
c c_2 -0.14538513517049 0.09939430335661 9.21816816902908
|
|
h h_ -2.74821813258925 1.74660243297838 6.54126338740699
|
|
c c_2 -2.02271258592566 -2.64019911916214 12.46633470397853
|
|
h h_ -6.03491448263471 -3.12593375744123 12.18124381655732
|
|
c c_2 2.27108817328364 0.95232502802375 8.31770176143444
|
|
c c_2 0.08781311675122 -1.51986723340375 11.34511124543063
|
|
h h_ -1.82890983264144 -3.86907422837691 14.09859982420450
|
|
c c_2 4.25792657624783 0.01906979332479 9.65745730738672
|
|
h h_ 2.49247658173789 2.14102210300939 6.66307078756270
|
|
c c_3 7.02934544348835 0.24608826284674 9.02919366601438
|
|
h h_ 7.50341234570516 2.24346037722085 8.74797879586434
|
|
h h_ 8.17705398070648 -0.40138557850206 10.63223851796538
|
|
c c_2 0.90967617687588 -8.27507861056197 -6.14608952767635
|
|
c c_2 0.84952052488773 -7.72761380048082 -3.57200928028728
|
|
c c_2 3.03203912404915 -9.48723304500774 -7.20603313615964
|
|
c c_2 2.94613746528135 -8.32170136679469 -2.05600370223609
|
|
h h_ -0.77893566334480 -6.80561925483511 -2.72374315560656
|
|
c c_2 5.11600623770923 -10.13253502411201 -5.74108455671198
|
|
h h_ 3.05417197446274 -9.89537855183235 -9.22017316845607
|
|
c c_2 3.34966013506708 -7.78653829589339 0.57586285851571
|
|
c c_2 5.07564754566181 -9.50803609514161 -3.17734678044820
|
|
h h_ 6.74492181836466 -11.05418885213595 -6.58345870428297
|
|
c c_2 5.67062857449131 -8.48874710981815 1.43088966740944
|
|
h h_ 1.96431173362451 -6.84151139019485 1.75038075140847
|
|
c c_2 4.39535558645364 8.91753976437068 -3.00871990356935
|
|
c c_2 4.70882921552772 6.30953515344405 -2.92738533491949
|
|
c c_2 6.33853545759715 10.52594369066193 -2.15205224547443
|
|
c c_2 6.93912065824634 5.28158234071915 -1.92614625772691
|
|
h h_ 3.21778238434923 5.05411997452859 -3.57226477126045
|
|
c c_2 8.58522669958740 9.55992173865441 -1.18784291877358
|
|
h h_ 6.06301584406640 12.56153211456661 -2.21694355115159
|
|
c c_2 7.57596365626197 2.67370642014218 -1.52894755644487
|
|
c c_2 8.86045246070449 6.93661393653106 -1.05560819878923
|
|
h h_ 10.06252879671097 10.81571637457736 -0.51533398561631
|
|
c c_2 9.87828087669984 2.33165200611649 -0.44119341538174
|
|
h h_ 6.29724154008656 1.14338200923688 -2.00073469305497
|
|
c c_3 11.09067077102176 -0.12128829238700 0.35229559583025
|
|
c c_3 6.81964933753611 -7.91120900908564 3.97429399048337
|
|
c c_2 7.74085416663088 -1.23951445631552 6.66444480743392
|
|
c c_2 7.02054593375057 -3.78187470570103 6.40376937062221
|
|
c c_2 9.03974684160348 -0.07146452905779 4.69323576239699
|
|
c c_2 7.62331905931641 -5.15179576093996 4.23627314935416
|
|
h h_ 5.93935689024570 -4.68049485086385 7.90266442340319
|
|
c c_2 9.66711229614486 -1.41335546554023 2.49207010164670
|
|
h h_ 9.53301808564574 1.91944094248959 4.83495898626718
|
|
c c_2 8.94472045123042 -3.93681543003507 2.28035293359534
|
|
h h_ 9.37923557445855 -4.96665286663230 0.55784469778387
|
|
h h_ 11.18092050064873 -1.39526133781785 -1.28019118927111
|
|
h h_ 13.05483491703529 0.21833668972225 0.92877941835322
|
|
h h_ 8.45397236952079 -9.14475476541045 4.31469281544403
|
|
h h_ 5.43969100194236 -8.35958980884121 5.45298050097188
|
|
cl cl 1.61725408068939 -1.27233729849023 -2.12121134806790
|
|
cl cl 1.47322822552629 2.67669653380224 1.77169194889947
|
|
cl cl -0.05731671641871 -2.47103385930803 3.00551889647285
|
|
s s_r 3.26455575175474 -1.93211306799149 12.15765153065131
|
|
s s_r 7.48628330111884 -9.92923696392788 -0.95454753492863
|
|
s s_r 11.39374693794010 5.21924877936285 0.19394599452509
|
|
c c_3 2.01356933500430 -0.58587047017024 1.15227732808960
|
|
h h_ 3.95652281695710 -1.03218844487915 1.67082706066625
|
|
|
|
<UFF> Number of fixed atoms is nafix= 0
|
|
|
|
.................................................
|
|
Optimization
|
|
.................................................
|
|
|
|
|
|
1 -cycle .................................
|
|
UFF energy = 0.793018D+00 |dE/dxyz| = 0.753068D+00
|
|
UFF Delta E=0.793018D+00
|
|
|
|
<UFF<-uffrelax> Set fmat(i,i) to one !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.30000D+00
|
|
|
|
2 -cycle .................................
|
|
UFF energy = 0.629471D+00 |dE/dxyz| = 0.372978D+00
|
|
UFF Delta E=-.163547D+00
|
|
|
|
<UFF<-uffrelax> Performing BFGS/DFP-hessian update
|
|
|
|
various quantities of interest :
|
|
g(k)t * { q(k) - q(k-1) } = 0.100975E+00
|
|
g(k-1)t * { q(k) - q(k-1) } = -0.225920E+00
|
|
|
|
for BFGS, DFP or combined method (BFGS/DFP) :
|
|
s = dg(k-1)t * h(k-1)**(-1) * dg(k-1) = 0.199282E+00
|
|
s1 = dq(k-1)t * dg(k-1) = 0.124945E+00
|
|
|
|
phi = 1 / ( 1 - s / s1 ) = -0.168079E+01
|
|
|
|
performing DFP-update
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.30000D+00
|
|
|
|
3 -cycle .................................
|
|
UFF energy = 0.558333D+00 |dE/dxyz| = 0.193493D+00
|
|
UFF Delta E=-.711379D-01
|
|
|
|
<UFF<-uffrelax> Performing BFGS/DFP-hessian update
|
|
|
|
various quantities of interest :
|
|
g(k)t * { q(k) - q(k-1) } = 0.302838E-01
|
|
g(k-1)t * { q(k) - q(k-1) } = -0.111893E+00
|
|
|
|
for BFGS, DFP or combined method (BFGS/DFP) :
|
|
s = dg(k-1)t * h(k-1)**(-1) * dg(k-1) = 0.837928E-01
|
|
s1 = dq(k-1)t * dg(k-1) = 0.816095E-01
|
|
|
|
phi = 1 / ( 1 - s / s1 ) = -0.373784E+02
|
|
|
|
performing DFP-update
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.19744D+00
|
|
|
|
4 -cycle .................................
|
|
UFF energy = 0.528065D+00 |dE/dxyz| = 0.145529D+00
|
|
UFF Delta E=-.302682D-01
|
|
|
|
<UFF<-uffrelax> Performing BFGS/DFP-hessian update
|
|
|
|
various quantities of interest :
|
|
g(k)t * { q(k) - q(k-1) } = 0.238784E-01
|
|
g(k-1)t * { q(k) - q(k-1) } = -0.366164E-01
|
|
|
|
for BFGS, DFP or combined method (BFGS/DFP) :
|
|
s = dg(k-1)t * h(k-1)**(-1) * dg(k-1) = 0.931834E-02
|
|
s1 = dq(k-1)t * dg(k-1) = 0.127380E-01
|
|
|
|
phi = 1 / ( 1 - s / s1 ) = 0.372492E+01
|
|
|
|
performing BFGS-update
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.16618D+00
|
|
|
|
5 -cycle .................................
|
|
UFF energy = 0.509285D+00 |dE/dxyz| = 0.136929D+00
|
|
UFF Delta E=-.187801D-01
|
|
|
|
<UFF<-uffrelax> Performing BFGS/DFP-hessian update
|
|
|
|
various quantities of interest :
|
|
g(k)t * { q(k) - q(k-1) } = 0.157680E-01
|
|
g(k-1)t * { q(k) - q(k-1) } = -0.217572E-01
|
|
|
|
for BFGS, DFP or combined method (BFGS/DFP) :
|
|
s = dg(k-1)t * h(k-1)**(-1) * dg(k-1) = 0.625574E-02
|
|
s1 = dq(k-1)t * dg(k-1) = 0.598920E-02
|
|
|
|
phi = 1 / ( 1 - s / s1 ) = -0.224705E+02
|
|
|
|
performing DFP-update
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.30000D+00
|
|
|
|
6 -cycle .................................
|
|
UFF energy = 0.485094D+00 |dE/dxyz| = 0.108621D+00
|
|
UFF Delta E=-.241912D-01
|
|
|
|
<UFF<-uffrelax> Performing BFGS/DFP-hessian update
|
|
|
|
various quantities of interest :
|
|
g(k)t * { q(k) - q(k-1) } = 0.151725E-01
|
|
g(k-1)t * { q(k) - q(k-1) } = -0.330118E-01
|
|
|
|
for BFGS, DFP or combined method (BFGS/DFP) :
|
|
s = dg(k-1)t * h(k-1)**(-1) * dg(k-1) = 0.188159E-01
|
|
s1 = dq(k-1)t * dg(k-1) = 0.178393E-01
|
|
|
|
phi = 1 / ( 1 - s / s1 ) = -0.182667E+02
|
|
|
|
performing DFP-update
|
|
|
|
<UFF<-uffrelax<-gdiis> GDIIS Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.30000D+00
|
|
|
|
7 -cycle .................................
|
|
UFF energy = 0.469134D+00 |dE/dxyz| = 0.941492D-01
|
|
UFF Delta E=-.159600D-01
|
|
|
|
<UFF<-uffrelax> Performing BFGS/DFP-hessian update
|
|
|
|
various quantities of interest :
|
|
g(k)t * { q(k) - q(k-1) } = 0.951242E-02
|
|
g(k-1)t * { q(k) - q(k-1) } = -0.222505E-01
|
|
|
|
for BFGS, DFP or combined method (BFGS/DFP) :
|
|
s = dg(k-1)t * h(k-1)**(-1) * dg(k-1) = 0.120424E-01
|
|
s1 = dq(k-1)t * dg(k-1) = 0.127380E-01
|
|
|
|
phi = 1 / ( 1 - s / s1 ) = 0.183120E+02
|
|
|
|
performing BFGS-update
|
|
|
|
<UFF<-uffrelax<-gdiis> GDIIS Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.30000D+00
|
|
|
|
8 -cycle .................................
|
|
UFF energy = 0.453739D+00 |dE/dxyz| = 0.683550D-01
|
|
UFF Delta E=-.153949D-01
|
|
|
|
<UFF<-uffrelax> Performing BFGS/DFP-hessian update
|
|
|
|
various quantities of interest :
|
|
g(k)t * { q(k) - q(k-1) } = 0.977462E-02
|
|
g(k-1)t * { q(k) - q(k-1) } = -0.209596E-01
|
|
|
|
for BFGS, DFP or combined method (BFGS/DFP) :
|
|
s = dg(k-1)t * h(k-1)**(-1) * dg(k-1) = 0.860742E-02
|
|
s1 = dq(k-1)t * dg(k-1) = 0.111850E-01
|
|
|
|
phi = 1 / ( 1 - s / s1 ) = 0.433941E+01
|
|
|
|
performing BFGS-update
|
|
|
|
<UFF<-uffrelax<-gdiis> GDIIS Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.30000D+00
|
|
|
|
9 -cycle .................................
|
|
UFF energy = 0.442944D+00 |dE/dxyz| = 0.737653D-01
|
|
UFF Delta E=-.107951D-01
|
|
|
|
<UFF<-uffrelax> Performing BFGS/DFP-hessian update
|
|
|
|
various quantities of interest :
|
|
g(k)t * { q(k) - q(k-1) } = 0.420612E-02
|
|
g(k-1)t * { q(k) - q(k-1) } = -0.173714E-01
|
|
|
|
for BFGS, DFP or combined method (BFGS/DFP) :
|
|
s = dg(k-1)t * h(k-1)**(-1) * dg(k-1) = 0.139923E-01
|
|
s1 = dq(k-1)t * dg(k-1) = 0.131653E-01
|
|
|
|
phi = 1 / ( 1 - s / s1 ) = -0.159189E+02
|
|
|
|
performing DFP-update
|
|
|
|
<UFF<-uffrelax<-gdiis> GDIIS Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.25914D+00
|
|
|
|
10 -cycle .................................
|
|
UFF energy = 0.437105D+00 |dE/dxyz| = 0.750188D-01
|
|
UFF Delta E=-.583913D-02
|
|
|
|
<UFF<-uffrelax> Performing BFGS/DFP-hessian update
|
|
|
|
various quantities of interest :
|
|
g(k)t * { q(k) - q(k-1) } = 0.253049E-02
|
|
g(k-1)t * { q(k) - q(k-1) } = -0.907434E-02
|
|
|
|
for BFGS, DFP or combined method (BFGS/DFP) :
|
|
s = dg(k-1)t * h(k-1)**(-1) * dg(k-1) = 0.740709E-02
|
|
s1 = dq(k-1)t * dg(k-1) = 0.654384E-02
|
|
|
|
phi = 1 / ( 1 - s / s1 ) = -0.758048E+01
|
|
|
|
performing DFP-update
|
|
|
|
<UFF<-uffrelax<-gdiis> GDIIS Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.30000D+00
|
|
|
|
11 -cycle .................................
|
|
UFF energy = 0.428393D+00 |dE/dxyz| = 0.531678D-01
|
|
UFF Delta E=-.871146D-02
|
|
|
|
<UFF<-uffrelax> Performing BFGS/DFP-hessian update
|
|
|
|
various quantities of interest :
|
|
g(k)t * { q(k) - q(k-1) } = 0.477496E-02
|
|
g(k-1)t * { q(k) - q(k-1) } = -0.124731E-01
|
|
|
|
for BFGS, DFP or combined method (BFGS/DFP) :
|
|
s = dg(k-1)t * h(k-1)**(-1) * dg(k-1) = 0.467217E-02
|
|
s1 = dq(k-1)t * dg(k-1) = 0.769815E-02
|
|
|
|
phi = 1 / ( 1 - s / s1 ) = 0.254402E+01
|
|
|
|
performing BFGS-update
|
|
|
|
<UFF<-uffrelax<-gdiis> GDIIS Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.19030D+00
|
|
|
|
12 -cycle .................................
|
|
UFF energy = 0.423240D+00 |dE/dxyz| = 0.527588D-01
|
|
UFF Delta E=-.515309D-02
|
|
|
|
<UFF<-uffrelax> Performing BFGS/DFP-hessian update
|
|
|
|
various quantities of interest :
|
|
g(k)t * { q(k) - q(k-1) } = 0.244372E-02
|
|
g(k-1)t * { q(k) - q(k-1) } = -0.784334E-02
|
|
|
|
for BFGS, DFP or combined method (BFGS/DFP) :
|
|
s = dg(k-1)t * h(k-1)**(-1) * dg(k-1) = 0.555935E-02
|
|
s1 = dq(k-1)t * dg(k-1) = 0.539962E-02
|
|
|
|
phi = 1 / ( 1 - s / s1 ) = -0.338042E+02
|
|
|
|
performing DFP-update
|
|
|
|
<UFF<-uffrelax<-gdiis> GDIIS Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.18003D+00
|
|
|
|
13 -cycle .................................
|
|
UFF energy = 0.419697D+00 |dE/dxyz| = 0.529013D-01
|
|
UFF Delta E=-.354332D-02
|
|
|
|
<UFF<-uffrelax> Performing BFGS/DFP-hessian update
|
|
|
|
various quantities of interest :
|
|
g(k)t * { q(k) - q(k-1) } = 0.258686E-02
|
|
g(k-1)t * { q(k) - q(k-1) } = -0.447056E-02
|
|
|
|
for BFGS, DFP or combined method (BFGS/DFP) :
|
|
s = dg(k-1)t * h(k-1)**(-1) * dg(k-1) = 0.182219E-02
|
|
s1 = dq(k-1)t * dg(k-1) = 0.188371E-02
|
|
|
|
phi = 1 / ( 1 - s / s1 ) = 0.306196E+02
|
|
|
|
performing BFGS-update
|
|
|
|
<UFF<-uffrelax<-gdiis> GDIIS Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.30000D+00
|
|
|
|
14 -cycle .................................
|
|
UFF energy = 0.412934D+00 |dE/dxyz| = 0.446058D-01
|
|
UFF Delta E=-.676272D-02
|
|
|
|
<UFF> Project trans. and rot. out of hessian
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.14906D+01
|
|
|
|
15 -cycle .................................
|
|
UFF energy = 0.405056D+00 |dE/dxyz| = 0.415666D-01
|
|
UFF Delta E=-.787798D-02
|
|
|
|
<UFF> Project trans. and rot. out of hessian
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.17069D+01
|
|
|
|
16 -cycle .................................
|
|
UFF energy = 0.396462D+00 |dE/dxyz| = 0.377420D-01
|
|
UFF Delta E=-.859376D-02
|
|
|
|
<UFF> Project trans. and rot. out of hessian
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.16165D+01
|
|
|
|
17 -cycle .................................
|
|
UFF energy = 0.389325D+00 |dE/dxyz| = 0.342157D-01
|
|
UFF Delta E=-.713751D-02
|
|
|
|
<UFF> Project trans. and rot. out of hessian
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.14638D+01
|
|
|
|
18 -cycle .................................
|
|
UFF energy = 0.383819D+00 |dE/dxyz| = 0.314531D-01
|
|
UFF Delta E=-.550548D-02
|
|
|
|
<UFF> Project trans. and rot. out of hessian
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.14918D+01
|
|
|
|
19 -cycle .................................
|
|
UFF energy = 0.378853D+00 |dE/dxyz| = 0.294064D-01
|
|
UFF Delta E=-.496630D-02
|
|
|
|
<UFF> Project trans. and rot. out of hessian
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.15232D+01
|
|
|
|
20 -cycle .................................
|
|
UFF energy = 0.374342D+00 |dE/dxyz| = 0.280368D-01
|
|
UFF Delta E=-.451094D-02
|
|
|
|
<UFF> Project trans. and rot. out of hessian
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.15695D+01
|
|
|
|
21 -cycle .................................
|
|
UFF energy = 0.370167D+00 |dE/dxyz| = 0.270553D-01
|
|
UFF Delta E=-.417471D-02
|
|
|
|
<UFF> Project trans. and rot. out of hessian
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.18287D+01
|
|
|
|
22 -cycle .................................
|
|
UFF energy = 0.366282D+00 |dE/dxyz| = 0.260210D-01
|
|
UFF Delta E=-.388569D-02
|
|
|
|
<UFF> Project trans. and rot. out of hessian
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.16403D+01
|
|
|
|
23 -cycle .................................
|
|
UFF energy = 0.362633D+00 |dE/dxyz| = 0.245338D-01
|
|
UFF Delta E=-.364837D-02
|
|
|
|
<UFF> Project trans. and rot. out of hessian
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.15756D+01
|
|
|
|
24 -cycle .................................
|
|
UFF energy = 0.359044D+00 |dE/dxyz| = 0.229145D-01
|
|
UFF Delta E=-.358951D-02
|
|
|
|
<UFF> Project trans. and rot. out of hessian
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.15946D+01
|
|
|
|
25 -cycle .................................
|
|
UFF energy = 0.355468D+00 |dE/dxyz| = 0.212238D-01
|
|
UFF Delta E=-.357538D-02
|
|
|
|
<UFF> Project trans. and rot. out of hessian
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.16431D+01
|
|
|
|
26 -cycle .................................
|
|
UFF energy = 0.352033D+00 |dE/dxyz| = 0.193664D-01
|
|
UFF Delta E=-.343564D-02
|
|
|
|
<UFF> Project trans. and rot. out of hessian
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.16368D+01
|
|
|
|
27 -cycle .................................
|
|
UFF energy = 0.348993D+00 |dE/dxyz| = 0.172299D-01
|
|
UFF Delta E=-.303998D-02
|
|
|
|
<UFF> Project trans. and rot. out of hessian
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.15938D+01
|
|
|
|
28 -cycle .................................
|
|
UFF energy = 0.346479D+00 |dE/dxyz| = 0.149404D-01
|
|
UFF Delta E=-.251420D-02
|
|
|
|
<UFF> Project trans. and rot. out of hessian
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.16181D+01
|
|
|
|
29 -cycle .................................
|
|
UFF energy = 0.344428D+00 |dE/dxyz| = 0.127634D-01
|
|
UFF Delta E=-.205008D-02
|
|
|
|
<UFF> Project trans. and rot. out of hessian
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.16743D+01
|
|
|
|
30 -cycle .................................
|
|
UFF energy = 0.342843D+00 |dE/dxyz| = 0.105670D-01
|
|
UFF Delta E=-.158559D-02
|
|
|
|
<UFF> Project trans. and rot. out of hessian
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.17234D+01
|
|
|
|
31 -cycle .................................
|
|
UFF energy = 0.341796D+00 |dE/dxyz| = 0.763143D-02
|
|
UFF Delta E=-.104662D-02
|
|
|
|
<UFF> Project trans. and rot. out of hessian
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.12189D+01
|
|
|
|
32 -cycle .................................
|
|
UFF energy = 0.341389D+00 |dE/dxyz| = 0.304075D-02
|
|
UFF Delta E=-.407522D-03
|
|
|
|
<UFF> Project trans. and rot. out of hessian
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.65678D+00
|
|
|
|
33 -cycle .................................
|
|
UFF energy = 0.341315D+00 |dE/dxyz| = 0.882081D-03
|
|
UFF Delta E=-.738571D-04
|
|
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.19174D+00
|
|
|
|
34 -cycle .................................
|
|
UFF energy = 0.341310D+00 |dE/dxyz| = 0.843026D-04
|
|
UFF Delta E=-.515648D-05
|
|
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.21417D-01
|
|
|
|
35 -cycle .................................
|
|
UFF energy = 0.341310D+00 |dE/dxyz| = 0.129770D-05
|
|
UFF Delta E=-.545374D-07
|
|
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.27253D-03
|
|
|
|
36 -cycle .................................
|
|
UFF energy = 0.341310D+00 |dE/dxyz| = 0.258632D-09
|
|
UFF Delta E=-.105680D-10
|
|
|
|
<UFF<-uffrelax> Newton Step !
|
|
<UFF<-uffrelax> Norm of displacement |dx|= 0.59764D-07
|
|
|
|
<UFF> Optimization sucessfully ................
|
|
|
|
<UFF> Project trans. and rot. out of hessian
|
|
|
|
Eigenvalues of Hesse matric without Trans. and Rot. :
|
|
-1.82902D-03 -1.51836D-03 -1.37386D-03 -5.21805D-15 -3.99680D-15
|
|
-9.99201D-16 -2.22045D-16 4.44089D-16 6.32827D-15 1.34106D-04
|
|
1.80153D-04 1.84225D-04 3.02310D-04 3.15674D-04 3.39552D-04
|
|
3.93269D-04 4.00464D-04 5.51588D-04 6.17916D-04 7.52950D-04
|
|
7.67357D-04 1.06547D-03 1.16147D-03 1.25886D-03 1.59127D-03
|
|
1.77530D-03 1.84674D-03 1.98100D-03 2.47538D-03 2.54532D-03
|
|
3.04959D-03 3.08237D-03 3.21934D-03 3.59821D-03 3.82404D-03
|
|
3.85673D-03 3.89158D-03 3.91323D-03 4.37606D-03 4.94086D-03
|
|
5.08887D-03 5.43809D-03 5.53278D-03 5.60275D-03 6.19587D-03
|
|
6.31527D-03 6.41600D-03 6.57367D-03 6.88351D-03 6.94830D-03
|
|
7.49760D-03 9.10307D-03 9.28971D-03 9.30780D-03 9.64843D-03
|
|
9.82052D-03 1.05074D-02 1.05658D-02 1.18147D-02 1.18536D-02
|
|
1.19137D-02 1.35077D-02 1.46621D-02 1.48184D-02 1.49068D-02
|
|
1.56066D-02 1.56844D-02 1.60587D-02 1.61059D-02 1.75881D-02
|
|
1.95886D-02 2.05093D-02 2.05551D-02 2.07291D-02 2.20057D-02
|
|
2.21068D-02 2.26594D-02 2.59471D-02 2.59956D-02 2.60325D-02
|
|
2.75066D-02 2.76352D-02 2.76437D-02 2.84613D-02 2.86457D-02
|
|
2.86785D-02 3.14923D-02 3.15295D-02 3.17138D-02 3.49087D-02
|
|
3.50079D-02 3.51909D-02 3.70989D-02 3.81544D-02 3.82197D-02
|
|
4.11281D-02 4.20145D-02 4.21244D-02 4.29765D-02 4.43704D-02
|
|
4.44142D-02 4.55604D-02 4.56004D-02 4.58615D-02 4.67631D-02
|
|
5.34739D-02 5.41521D-02 5.42152D-02 5.48562D-02 5.70820D-02
|
|
5.71288D-02 5.83590D-02 5.85168D-02 5.92349D-02 6.19746D-02
|
|
6.22659D-02 6.23793D-02 6.25135D-02 6.32430D-02 6.33657D-02
|
|
6.47801D-02 6.54042D-02 6.58375D-02 6.60763D-02 6.83890D-02
|
|
6.84985D-02 6.96181D-02 7.01056D-02 7.17587D-02 7.21037D-02
|
|
7.21930D-02 7.24950D-02 7.33139D-02 7.38698D-02 7.39476D-02
|
|
7.62905D-02 7.71536D-02 7.72766D-02 7.77787D-02 7.91500D-02
|
|
7.92947D-02 7.96307D-02 8.02290D-02 8.04685D-02 8.07156D-02
|
|
8.35685D-02 8.38422D-02 8.40084D-02 8.45374D-02 8.50607D-02
|
|
8.53408D-02 8.54330D-02 8.61971D-02 8.97338D-02 8.98737D-02
|
|
9.10629D-02 9.25162D-02 9.26496D-02 9.31728D-02 9.44452D-02
|
|
9.44977D-02 9.52306D-02 9.64922D-02 9.68360D-02 9.97111D-02
|
|
1.00388D-01 1.00671D-01 1.00714D-01 1.01232D-01 1.01321D-01
|
|
1.01348D-01 1.02173D-01 1.03006D-01 1.03044D-01 1.04210D-01
|
|
1.04700D-01 1.04945D-01 1.05678D-01 1.06385D-01 1.06701D-01
|
|
1.07560D-01 1.07609D-01 1.07947D-01 1.08435D-01 1.08484D-01
|
|
1.09685D-01 1.09949D-01 1.10019D-01 1.11404D-01 1.11492D-01
|
|
1.12510D-01 1.12746D-01 1.14057D-01 1.14165D-01 1.18120D-01
|
|
1.18253D-01 1.19289D-01 1.20572D-01 1.20885D-01 1.23366D-01
|
|
1.23476D-01 1.24672D-01 1.27149D-01 1.31561D-01 1.32185D-01
|
|
1.32236D-01 1.34258D-01 1.36360D-01 1.36447D-01 1.43084D-01
|
|
1.43519D-01 1.50908D-01 1.51205D-01 1.52591D-01 1.57614D-01
|
|
1.60943D-01 1.61127D-01 1.64990D-01 1.65275D-01 1.65913D-01
|
|
1.69247D-01 1.71616D-01 1.71765D-01 1.73130D-01 1.77491D-01
|
|
1.77921D-01 1.78621D-01 1.88035D-01 1.92422D-01 1.97121D-01
|
|
1.97618D-01 1.98083D-01 1.99330D-01 2.00281D-01 2.00381D-01
|
|
2.03186D-01 2.04018D-01 2.06271D-01 2.14864D-01 2.17805D-01
|
|
2.21991D-01 2.22628D-01 2.25809D-01 2.30717D-01 2.31271D-01
|
|
2.32947D-01 2.35159D-01 2.36791D-01 2.42487D-01 2.42540D-01
|
|
2.44529D-01 2.50111D-01 2.62766D-01 2.63330D-01 2.72548D-01
|
|
2.74755D-01 2.77022D-01 2.82071D-01 2.86369D-01 2.86448D-01
|
|
2.97644D-01 3.09009D-01 3.10157D-01 3.10546D-01 3.12461D-01
|
|
3.12617D-01 3.19689D-01 3.20244D-01 3.21229D-01 3.35427D-01
|
|
3.36260D-01 3.41684D-01 3.50195D-01 3.52405D-01 3.60712D-01
|
|
3.68126D-01 3.68985D-01 3.71274D-01 3.71729D-01 3.76576D-01
|
|
3.88646D-01 3.97563D-01 3.97929D-01 4.03107D-01 4.09915D-01
|
|
4.12601D-01 4.19288D-01 4.23320D-01 4.26716D-01 4.27441D-01
|
|
4.35643D-01 4.40665D-01 4.40715D-01 4.42247D-01 4.42521D-01
|
|
4.46256D-01 4.54250D-01 4.72230D-01 4.72915D-01 4.74363D-01
|
|
4.91370D-01 4.91438D-01 4.91600D-01 5.39590D-01 5.39643D-01
|
|
5.54372D-01 5.61991D-01 5.63279D-01 5.63383D-01 5.73224D-01
|
|
5.73526D-01 5.76893D-01 6.23931D-01 6.24081D-01 6.25763D-01
|
|
6.34256D-01 6.34425D-01 6.38442D-01 6.50261D-01 6.50439D-01
|
|
6.54477D-01 6.60703D-01 6.61782D-01 6.68169D-01 6.68251D-01
|
|
6.86636D-01 6.93992D-01 7.27849D-01 7.28717D-01 7.36435D-01
|
|
7.81124D-01 7.81294D-01 7.83962D-01 7.90710D-01 7.90806D-01
|
|
7.93185D-01 7.99767D-01 7.99969D-01 8.00805D-01 8.05571D-01
|
|
8.05698D-01 8.06769D-01 8.15654D-01 8.15734D-01 8.15907D-01
|
|
8.24096D-01 8.24388D-01 8.31119D-01 8.40563D-01 8.40945D-01
|
|
8.41154D-01 8.48786D-01 8.48931D-01 8.52175D-01 8.52704D-01
|
|
8.70896D-01 8.70982D-01 8.81564D-01 8.84542D-01 8.92700D-01
|
|
8.93334D-01 8.94976D-01 9.12206D-01 9.16813D-01 9.17140D-01
|
|
9.68559D-01 9.69037D-01 9.86724D-01 1.00906D+00 1.01692D+00
|
|
1.01765D+00 1.04624D+00 1.04679D+00 1.04905D+00 1.05087D+00
|
|
1.05104D+00 1.06650D+00 1.09749D+00 1.10460D+00 1.10589D+00
|
|
1.10633D+00 1.13145D+00 1.13184D+00 1.15286D+00 1.17354D+00
|
|
1.17460D+00 1.17510D+00 1.21033D+00 1.21039D+00 1.22163D+00
|
|
1.25629D+00 1.28152D+00 1.28158D+00 1.28347D+00 1.33208D+00
|
|
1.33254D+00 1.37569D+00 1.38367D+00 1.38385D+00 1.39625D+00
|
|
1.39661D+00 1.42107D+00 1.42230D+00 1.43989D+00 1.44301D+00
|
|
1.44383D+00 1.44387D+00 1.46187D+00 1.48720D+00 1.52700D+00
|
|
1.53434D+00 1.53559D+00 1.55979D+00 1.55983D+00 1.56187D+00
|
|
1.58387D+00 1.58403D+00 1.58446D+00 1.62219D+00 1.62363D+00
|
|
1.68091D+00 1.78162D+00 1.78273D+00 1.80088D+00 1.87332D+00
|
|
1.88432D+00 1.88436D+00 1.88972D+00 1.89251D+00 1.93222D+00
|
|
1.93226D+00 1.93230D+00 1.94515D+00 1.94521D+00 1.94528D+00
|
|
2.00656D+00 2.01149D+00 2.01731D+00
|
|
|
|
UFF profiling
|
|
--------------------------------------------------------------------
|
|
module cpu total (s) % wall total (s) %
|
|
|
|
UFF (total) 12.7 100.00 12.9 0.00
|
|
Pre.Proc. 0.0 0.09 0.0 0.00
|
|
Topology 0.1 0.54 0.1 0.00
|
|
FF val/prms 0.0 0.00 0.0 0.00
|
|
cpegh 0.2 1.58 0.2 0.00
|
|
uffrelax 11.8 92.90 11.9 0.00
|
|
dsyprj 0.1 1.14 0.2 0.00
|
|
numhess 0.0 0.00 0.0 0.00
|
|
eighess 0.1 1.04 0.1 0.00
|
|
Postproc. 0.0 0.25 0.0 0.00
|
|
|
|
UFF ended normally
|