47 lines
3.2 KiB
Plaintext
47 lines
3.2 KiB
Plaintext
$grad cartesian gradients
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cycle = 1 UFF energy = 0.0007610563 |dE/dxyz| = 0.026101
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-5.30039834382430 2.66591224470709 -0.18676163371309 c
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-1.64179406425105 2.64590004495983 -0.22958282788428 br
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-5.96134895606238 1.76827343432508 -1.92504511430928 h
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-6.16551496745934 5.07837442047156 -0.11187178706683 f
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-6.43387497559043 0.97887813683476 2.45326136297347 cl
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-.11868828468740D-01 0.93650067537828D-02 0.24200277677645D-02
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0.10119346086113D-02 -.68852379289801D-03 -.19564369606644D-02
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0.45879321105671D-02 0.47159577871701D-02 0.68624357779497D-02
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0.48222887286080D-02 -.16729474371992D-01 -.16708469863936D-02
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0.14466730209540D-02 0.33370336239373D-02 -.56551795986562D-02
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cycle = 2 UFF energy = 0.0000001710 |dE/dxyz| = 0.000377
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-5.29105914673680 2.65697287876846 -0.20826186521155 c
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-1.63670469133398 2.66864062829441 -0.15506758697536 br
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-5.96098170798501 1.73498168537007 -1.96790789829456 h
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-6.16989658029462 5.11382603180603 -0.12309021934863 f
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-6.44428918083710 0.96291705705936 2.45432756983008 cl
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-.28519807382990D-03 -.34259780038166D-04 -.64153991174566D-04
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0.21899460014312D-03 0.12177839385392D-04 0.42861408727665D-06
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0.44646335705075D-04 -.12660649208678D-04 -.16255997269332D-04
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0.21677135093135D-04 0.70514556103997D-05 0.52460023819360D-04
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-.11999711143458D-06 0.27691134251052D-04 0.27521350537260D-04
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cycle = 3 UFF energy = 0.0000000003 |dE/dxyz| = 0.000000
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-5.29060703133425 2.65713745895813 -0.20807472347838 c
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-1.63736013260143 2.66876801691414 -0.15497611713884 br
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-5.96102011646792 1.73507716182567 -1.96747781053489 h
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-6.16996906285725 5.11382184618579 -0.12353567660245 f
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-6.44397496392665 0.96253379741459 2.45406432775455 cl
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0.33363602848192D-07 -.34365460921857D-07 -.35617092234371D-07
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0.19611042975786D-12 0.21857843517236D-08 0.10256647662467D-07
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-.12654879989087D-07 -.17340454258569D-08 -.56478235752789D-08
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-.16615036293173D-07 0.28303900570165D-07 0.16311481152152D-07
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-.40938826763615D-08 0.56098214258254D-08 0.14696786995032D-07
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cycle = 4 UFF energy = 0.0000000003 |dE/dxyz| = 0.000000
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-5.29060707929408 2.65713753351280 -0.20807458575656 c
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-1.63736017710797 2.66876799403782 -0.15497625009155 br
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-5.96101996489816 1.73507719280168 -1.96747768749615 h
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-6.16996905474801 5.11382185551130 -0.12353577328980 f
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-6.44397503113929 0.96253370543472 2.45406429663405 cl
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-.15693269522565D-14 -.35238793008474D-14 -.42626518024429D-14
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0.13834319301189D-14 0.70758125446661D-15 0.12236485713173D-14
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-.37428903631510D-16 -.98503515491100D-15 -.19712858021013D-14
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-.28429707962525D-16 0.25295895698338D-14 0.28975654578348D-14
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0.25175396791262D-15 0.12717437373371D-14 0.21127228871778D-14
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$end
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