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1
 Opt'n Path v1.49 (c) PFL/PD 2007-2013
2
 NAT =     3
3
 NGEOMI =     3
4
 NGEOMF =    10
5
 MAXCYC =    31
6
 PATHNAME =  Path
7
 Working in MW coordinates
8
 Prog=SIESTA
9
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 Gradcart=
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       0.21626146     -0.00000000      0.00000000
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      -0.21774813     -0.00000000      0.00000000
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       0.00079403     -0.00000000      0.00000000
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 E=  -423.72098800214616     
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 Gradcart=
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       0.23804639      0.12585732      0.00000000
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      -0.17529339     -0.08012070      0.00000000
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 E=  -425.49037494904883     
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 Gradcart=
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       0.30140395      0.18992865      0.00000000
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 E=  -427.78335610098895     
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 Gradcart=
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       0.36036261      0.21017506      0.00000000
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      -0.14975579     -0.22150039      0.00000000
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 E=  -430.64381664481169     
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 Gradcart=
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       0.18295058      0.10413295      0.00000000
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 Gradcart=
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       0.09542636     -0.00216285      0.00000000
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      -0.16349062      0.07064420      0.00000000
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       0.06787654     -0.06789562      0.00000000
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 E=  -430.30758196735002     
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 Gradcart=
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       0.02927874     -0.07007868      0.00000000
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      -0.80168673      0.58874104      0.00000000
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       0.77242442     -0.51916045      0.00000000
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 E=  -426.43423388654918     
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 Gradcart=
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      -0.03967363     -0.08963572      0.00000000
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      -1.97227221      1.01308251      0.00000000
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       2.01171263     -0.92338222      0.00000000
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 E=  -426.04071877412474     
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 Gradcart=
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      -0.09232749     -0.05805453      0.00000000
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      -2.40274895      0.55454308      0.00000000
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       2.49635052     -0.49632608      0.00000000
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 E=  -430.71015231874827     
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 Gradcart=
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      -0.10024963      0.00000070      0.00000000
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      -1.28142495      0.00001871      0.00000000
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       1.38223129     -0.00001937      0.00000000
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  0.37413855880302077        2.0498109071059260E-003   0.0000000000000000     
60
 Optimizing product
61
  0.82378091385776064      -0.83533788583383806       -3.5436950438323290E-005
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Geometry   2/ 10 for iteration   1
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     C
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     H    2    1.101825
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     N    2    1.157338    1  142.222395
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Geometry   3/ 10 for iteration   1
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     C
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     H    2    1.110592
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     N    2    1.153941    1  114.501513
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Geometry   4/ 10 for iteration   1
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     C
72
     H    2    1.118907
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     N    2    1.157135    1   92.542360
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Geometry   5/ 10 for iteration   1
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     C
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     H    2    1.316818
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     N    2    1.160026    1   70.262684
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Geometry   6/ 10 for iteration   1
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     C
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     H    2    1.569565
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     N    2    1.160976    1   53.576629
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Geometry   7/ 10 for iteration   1
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     C
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     H    2    1.752642
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     N    2    1.151070    1   38.387491
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Geometry   8/ 10 for iteration   1
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     C
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     H    2    1.917514
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     N    2    1.146836    1   24.614130
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Geometry   9/ 10 for iteration   1
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     C
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     H    2    2.071154
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     N    2    1.146338    1   11.999694
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 GeomTmp=
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  1.089  1.160  3.142
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 GeomCart=
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  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000
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 E=  -423.03108400048734     
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 Gradcart=
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       0.18333758      0.00000000      0.00000000
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      -0.18758698      0.00000000      0.00000000
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       0.00035150      0.00000000      0.00000000
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 GeomTmp=
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  1.102  1.157  2.489
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 GeomCart=
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  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000
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 E=  -423.79226681907488     
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 Gradcart=
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       0.20470854      0.12309341      0.00000000
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 GeomTmp=
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  1.110  1.154  2.008
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 GeomCart=
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  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000
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 E=  -425.51404894654240     
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 Gradcart=
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 GeomTmp=
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  1.119  1.157  1.620
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 GeomCart=
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 E=  -427.82366460814831     
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 Gradcart=
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 GeomTmp=
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  1.312  1.160  1.235
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 GeomCart=
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 E=  -430.65429407794653     
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 Gradcart=
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 GeomTmp=
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  1.570  1.161  0.934
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 GeomCart=
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  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000
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 E=  -431.88897689385692     
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 Gradcart=
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       0.02361388     -0.01910393      0.00000000
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 GeomTmp=
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  1.755  1.151  0.667
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 GeomCart=
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  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000
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 E=  -430.89386336804068     
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 Gradcart=
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       0.03425341     -0.06493532      0.00000000
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      -0.67796517      0.46843270      0.00000000
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       0.64363543     -0.40387078      0.00000000
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 GeomTmp=
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  1.918  1.147  0.429
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 GeomCart=
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  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000
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 E=  -427.92531554258869     
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 Gradcart=
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      -1.65677097      0.81757772      0.00000000
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       1.68346987     -0.73420652      0.00000000
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 GeomTmp=
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  2.075  1.146  0.204
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 GeomCart=
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  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000
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 E=  -427.85242568141780     
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 Gradcart=
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      -0.07659437     -0.05363597      0.00000000
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      -1.97283432      0.43485738      0.00000000
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       2.05000097     -0.38103281      0.00000000
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 GeomTmp=
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  2.214  1.146 -0.000
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 GeomCart=
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  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000
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 E=  -431.62679404769892     
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 Gradcart=
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      -1.01657867      0.00000735      0.00000000
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       1.09913328     -0.00000720      0.00000000
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Geometry   1/ 10 for iteration   1
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     C
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     H    2    1.089000
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     N    2    1.160210    1  180.000000
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Geometry   2/ 10 for iteration   1
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     C
190
     H    2    1.101696
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     N    2    1.157367    1  142.600171
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Geometry   3/ 10 for iteration   1
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     C
194
     H    2    1.110417
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     N    2    1.154009    1  115.055930
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Geometry   4/ 10 for iteration   1
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     C
198
     H    2    1.118807
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     N    2    1.157097    1   92.805872
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Geometry   5/ 10 for iteration   1
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     C
202
     H    2    1.312464
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     N    2    1.159963    1   70.752839
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Geometry   6/ 10 for iteration   1
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     C
206
     H    2    1.570297
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     N    2    1.160936    1   53.515876
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Geometry   7/ 10 for iteration   1
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     C
210
     H    2    1.754620
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     N    2    1.151020    1   38.222209
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Geometry   8/ 10 for iteration   1
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     C
214
     H    2    1.917821
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     N    2    1.146835    1   24.588903
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Geometry   9/ 10 for iteration   1
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     C
218
     H    2    2.075155
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     N    2    1.146322    1   11.663703
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Geometry  10/ 10 for iteration   1
221
     C
222
     H    2    2.214043
223
     N    2    1.145760    1   -0.000035
224
  0.11789282909044815        1.1474120401828502E-002   0.0000000000000000     
225
 Optimizing product
226
   3.8464272228894585E-002  -6.9907740102880797E-002   5.0271232478260141E-004
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Geometry   2/ 10 for iteration   2
228
     C
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     H    2    1.123137
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     N    2    1.152458    1  142.625290
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Geometry   3/ 10 for iteration   2
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     C
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     H    2    1.126154
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     N    2    1.138640    1  115.078453
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Geometry   4/ 10 for iteration   2
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     C
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     H    2    1.133224
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     N    2    1.140480    1   92.815857
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Geometry   5/ 10 for iteration   2
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     C
241
     H    2    1.296372
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     N    2    1.172593    1   70.288974
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Geometry   6/ 10 for iteration   2
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     C
245
     H    2    1.588399
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     N    2    1.160859    1   54.232274
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Geometry   7/ 10 for iteration   2
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     C
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     H    2    1.769934
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     N    2    1.139409    1   38.835730
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Geometry   8/ 10 for iteration   2
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     C
253
     H    2    1.923156
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     N    2    1.125828    1   24.804933
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Geometry   9/ 10 for iteration   2
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     C
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     H    2    2.092714
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     N    2    1.152025    1   12.349204
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 E=  -423.13189308673748     
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 Gradcart=
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       0.15249030      0.00000000      0.00000000
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 E=  -423.87748211003583     
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 Gradcart=
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 E=  -425.48202492487491     
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 Gradcart=
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       0.24219117      0.19856967      0.00000000
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 E=  -427.74895334331336     
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 Gradcart=
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 E=  -430.63938212027784     
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 Gradcart=
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 E=  -431.93438842137539     
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 Gradcart=
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 E=  -431.44198628998151     
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 Gradcart=
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       0.49992577     -0.29062816      0.00000000
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 E=  -428.98585134341954     
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 Gradcart=
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      -1.42638900      0.67260927      0.00000000
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       1.43133369     -0.59891055      0.00000000
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 E=  -428.85832960599191     
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 Gradcart=
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 E=  -432.38965808279590     
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 Gradcart=
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      -0.77456878      0.00008948      0.00000000
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Geometry   1/ 10 for iteration   2
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     C
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     H    2    1.110896
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     N    2    1.162341    1  180.000000
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Geometry   2/ 10 for iteration   2
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     C
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     H    2    1.123161
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     N    2    1.152348    1  142.404915
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Geometry   3/ 10 for iteration   2
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     C
319
     H    2    1.126039
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     N    2    1.139165    1  116.125236
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Geometry   4/ 10 for iteration   2
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     C
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     H    2    1.132885
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     N    2    1.140392    1   93.884459
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Geometry   5/ 10 for iteration   2
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     C
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     H    2    1.292783
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     N    2    1.171886    1   70.784567
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Geometry   6/ 10 for iteration   2
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     C
331
     H    2    1.589125
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     N    2    1.160773    1   54.170692
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Geometry   7/ 10 for iteration   2
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     C
335
     H    2    1.768845
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     N    2    1.139538    1   38.928110
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Geometry   8/ 10 for iteration   2
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     C
339
     H    2    1.920705
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     N    2    1.126045    1   25.029423
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Geometry   9/ 10 for iteration   2
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     C
343
     H    2    2.098783
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     N    2    1.150850    1   11.781510
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Geometry  10/ 10 for iteration   2
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     C
347
     H    2    2.224648
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     N    2    1.126485    1    0.007907
349
   8.6167404180924445E-002  -3.7229472882684217E-002   0.0000000000000000     
350
 Optimizing product
351
   5.1603140929957943E-002  -4.4285769503739969E-002   8.6448196801966123E-003
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Geometry   2/ 10 for iteration   3
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     C
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     H    2    1.146458
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     N    2    1.145806    1  142.424064
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Geometry   3/ 10 for iteration   3
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     C
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     H    2    1.142844
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     N    2    1.133942    1  116.139879
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Geometry   4/ 10 for iteration   3
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     C
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     H    2    1.148869
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     N    2    1.133029    1   93.899126
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Geometry   5/ 10 for iteration   3
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     C
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     H    2    1.277447
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     N    2    1.178244    1   70.449715
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Geometry   6/ 10 for iteration   3
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     C
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     H    2    1.609029
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     N    2    1.158719    1   54.950510
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Geometry   7/ 10 for iteration   3
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     C
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     H    2    1.784750
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     N    2    1.125673    1   39.607132
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Geometry   8/ 10 for iteration   3
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     C
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     H    2    1.927741
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     N    2    1.103590    1   25.353041
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Geometry   9/ 10 for iteration   3
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     C
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     H    2    2.119305
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     N    2    1.155244    1   12.471870
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 E=  -423.20997922579227     
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 Gradcart=
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 Gradcart=
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 Gradcart=
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 Gradcart=
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 Gradcart=
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 Gradcart=
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Geometry   1/ 10 for iteration   3
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     C
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     H    2    1.133111
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     N    2    1.152742    1  180.000000
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Geometry   2/ 10 for iteration   3
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     C
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     H    2    1.146429
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     N    2    1.145711    1  142.213790
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Geometry   3/ 10 for iteration   3
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     C
444
     H    2    1.142941
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Geometry   4/ 10 for iteration   3
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     C
448
     H    2    1.149640
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Geometry   5/ 10 for iteration   3
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     C
452
     H    2    1.274619
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Geometry   6/ 10 for iteration   3
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     C
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     H    2    1.604387
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     N    2    1.158993    1   55.167498
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Geometry   7/ 10 for iteration   3
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     C
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     H    2    1.780532
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     N    2    1.126466    1   39.975375
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Geometry   8/ 10 for iteration   3
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     C
464
     H    2    1.925454
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     N    2    1.103943    1   25.581104
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Geometry   9/ 10 for iteration   3
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     C
468
     H    2    2.124989
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     N    2    1.153202    1   11.906577
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Geometry  10/ 10 for iteration   3
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     C
472
     H    2    2.242866
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     N    2    1.110851    1    0.182770
474
   8.7900363322808900E-002   2.4245220297803481E-002  -1.4883921504389474E-007
475
 Optimizing product
476
   5.4627256255547867E-002  -2.3189860625842936E-002   9.2103150733915173E-002
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Geometry   2/ 10 for iteration   4
478
     C
479
     H    2    1.173028
480
     N    2    1.144663    1  142.203339
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Geometry   3/ 10 for iteration   4
482
     C
483
     H    2    1.160043
484
     N    2    1.124859    1  115.800456
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Geometry   4/ 10 for iteration   4
486
     C
487
     H    2    1.150627
488
     N    2    1.114051    1   93.654336
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Geometry   5/ 10 for iteration   4
490
     C
491
     H    2    1.262538
492
     N    2    1.174041    1   70.727838
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Geometry   6/ 10 for iteration   4
494
     C
495
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496
     N    2    1.148791    1   54.454161
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Geometry   7/ 10 for iteration   4
498
     C
499
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500
     N    2    1.110511    1   40.722046
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Geometry   8/ 10 for iteration   4
502
     C
503
     H    2    1.932906
504
     N    2    1.079222    1   25.952246
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Geometry   9/ 10 for iteration   4
506
     C
507
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 Gradcart=
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 Gradcart=
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 Gradcart=
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 Gradcart=
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 Gradcart=
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 Gradcart=
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 Gradcart=
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 Gradcart=
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 Gradcart=
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 Gradcart=
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Geometry   1/ 10 for iteration   4
560
     C
561
     H    2    1.158773
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     N    2    1.159821    1  179.999998
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Geometry   2/ 10 for iteration   4
564
     C
565
     H    2    1.172629
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     N    2    1.145087    1  143.261645
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Geometry   3/ 10 for iteration   4
568
     C
569
     H    2    1.161004
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     N    2    1.126324    1  117.754269
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Geometry   4/ 10 for iteration   4
572
     C
573
     H    2    1.151757
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     N    2    1.115348    1   96.311873
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Geometry   5/ 10 for iteration   4
576
     C
577
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     N    2    1.167322    1   73.295605
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Geometry   6/ 10 for iteration   4
580
     C
581
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582
     N    2    1.152326    1   56.732473
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Geometry   7/ 10 for iteration   4
584
     C
585
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     N    2    1.113497    1   41.793152
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Geometry   8/ 10 for iteration   4
588
     C
589
     H    2    1.920981
590
     N    2    1.081976    1   27.251986
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Geometry   9/ 10 for iteration   4
592
     C
593
     H    2    2.138670
594
     N    2    1.151127    1   13.241126
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Geometry  10/ 10 for iteration   4
596
     C
597
     H    2    2.256138
598
     N    2    1.105216    1    1.464882
599
   7.8671863799178343E-002  -2.7008910172536423E-002  -4.3766144699464709E-007
600
 Optimizing product
601
   9.2082356328605897E-002  -3.4577348615619320E-002  0.58154597737964175     
602
Geometry   2/ 10 for iteration   5
603
     C
604
     H    2    1.201602
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     N    2    1.140912    1  143.303014
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Geometry   3/ 10 for iteration   5
607
     C
608
     H    2    1.174542
609
     N    2    1.118802    1  117.750935
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Geometry   4/ 10 for iteration   5
611
     C
612
     H    2    1.153070
613
     N    2    1.130773    1   96.285327
614
Geometry   5/ 10 for iteration   5
615
     C
616
     H    2    1.252400
617
     N    2    1.156359    1   73.239831
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Geometry   6/ 10 for iteration   5
619
     C
620
     H    2    1.541751
621
     N    2    1.164676    1   56.300541
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Geometry   7/ 10 for iteration   5
623
     C
624
     H    2    1.796487
625
     N    2    1.093973    1   42.701948
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Geometry   8/ 10 for iteration   5
627
     C
628
     H    2    1.938848
629
     N    2    1.062011    1   27.928986
630
Geometry   9/ 10 for iteration   5
631
     C
632
     H    2    2.156592
633
     N    2    1.162345    1   14.401842
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 E=  -423.33280642734013     
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 Gradcart=
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 E=  -423.97921938123903     
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 Gradcart=
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 E=  -425.35021228547026     
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 Gradcart=
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 E=  -427.39578470189031     
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 Gradcart=
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 Gradcart=
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 Gradcart=
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 Gradcart=
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 E=  -431.96530988251078     
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 Gradcart=
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 E=  -431.33081306654617     
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 Gradcart=
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       1.07409531     -0.18768488      0.00000000
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 Gradcart=
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Geometry   1/ 10 for iteration   5
685
     C
686
     H    2    1.186468
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     N    2    1.150312    1  179.999989
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Geometry   2/ 10 for iteration   5
689
     C
690
     H    2    1.201655
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     N    2    1.141116    1  143.618049
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Geometry   3/ 10 for iteration   5
693
     C
694
     H    2    1.176714
695
     N    2    1.119354    1  118.972987
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Geometry   4/ 10 for iteration   5
697
     C
698
     H    2    1.152444
699
     N    2    1.129661    1   97.371778
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Geometry   5/ 10 for iteration   5
701
     C
702
     H    2    1.230609
703
     N    2    1.153275    1   75.620987
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Geometry   6/ 10 for iteration   5
705
     C
706
     H    2    1.526069
707
     N    2    1.166156    1   57.014851
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Geometry   7/ 10 for iteration   5
709
     C
710
     H    2    1.778814
711
     N    2    1.102137    1   44.039138
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Geometry   8/ 10 for iteration   5
713
     C
714
     H    2    1.923671
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     N    2    1.057612    1   29.224774
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Geometry   9/ 10 for iteration   5
717
     C
718
     H    2    2.151853
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     N    2    1.161120    1   14.721192
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Geometry  10/ 10 for iteration   5
721
     C
722
     H    2    2.260710
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     N    2    1.103500    1    3.119123
724
   5.3028435906255791E-002   4.9867253862980691E-003  -3.1052549880596052E-007
725
 Optimizing product
726
  0.17689431618467921       -8.6491603610084636E-002  0.95373735682239202     
727
Geometry   2/ 10 for iteration   6
728
     C
729
     H    2    1.232741
730
     N    2    1.136190    1  143.612391
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Geometry   3/ 10 for iteration   6
732
     C
733
     H    2    1.187166
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     N    2    1.112756    1  118.923873
735
Geometry   4/ 10 for iteration   6
736
     C
737
     H    2    1.160453
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     N    2    1.120214    1   97.352240
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Geometry   5/ 10 for iteration   6
740
     C
741
     H    2    1.223346
742
     N    2    1.159460    1   75.449197
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Geometry   6/ 10 for iteration   6
744
     C
745
     H    2    1.523022
746
     N    2    1.177083    1   56.729288
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Geometry   7/ 10 for iteration   6
748
     C
749
     H    2    1.804157
750
     N    2    1.113453    1   44.975682
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Geometry   8/ 10 for iteration   6
752
     C
753
     H    2    1.936267
754
     N    2    1.028182    1   29.429408
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Geometry   9/ 10 for iteration   6
756
     C
757
     H    2    2.174294
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     N    2    1.169865    1   15.946639
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 E=  -423.36947871315652     
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 Gradcart=
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 E=  -423.98082499378341     
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 Gradcart=
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 E=  -425.24347047424419     
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 Gradcart=
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 E=  -427.25379853338478     
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 Gradcart=
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 Gradcart=
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       0.26376774      0.15848905      0.00000000
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 Gradcart=
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      -0.06263239     -0.03561723      0.00000000
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 Gradcart=
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 Gradcart=
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 E=  -431.94908701271311     
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 Gradcart=
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 E=  -433.46073294362282     
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 Gradcart=
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      -0.29935675      0.01459656      0.00000000
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Geometry   1/ 10 for iteration   6
810
     C
811
     H    2    1.218537
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     N    2    1.153328    1  179.999978
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Geometry   2/ 10 for iteration   6
814
     C
815
     H    2    1.232930
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     N    2    1.136426    1  143.919147
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Geometry   3/ 10 for iteration   6
818
     C
819
     H    2    1.190784
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     N    2    1.113840    1  120.524032
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Geometry   4/ 10 for iteration   6
822
     C
823
     H    2    1.161054
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     N    2    1.118421    1   98.791824
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Geometry   5/ 10 for iteration   6
826
     C
827
     H    2    1.213042
828
     N    2    1.157164    1   76.696224
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Geometry   6/ 10 for iteration   6
830
     C
831
     H    2    1.499528
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     N    2    1.177835    1   57.725710
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Geometry   7/ 10 for iteration   6
834
     C
835
     H    2    1.792999
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     N    2    1.120513    1   45.739980
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Geometry   8/ 10 for iteration   6
838
     C
839
     H    2    1.912700
840
     N    2    1.025145    1   31.681629
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Geometry   9/ 10 for iteration   6
842
     C
843
     H    2    2.165633
844
     N    2    1.166091    1   16.469778
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Geometry  10/ 10 for iteration   6
846
     C
847
     H    2    2.266561
848
     N    2    1.100639    1    4.926513
849
   3.3350191464477236E-002   2.9806918992066785E-003  -1.8935294615461664E-006
850
 Optimizing product
851
   9.5900273417515725E-002  -3.3238713233504219E-002  0.24526766065634073     
852
Geometry   2/ 10 for iteration   7
853
     C
854
     H    2    1.241577
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     N    2    1.142903    1  143.885914
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Geometry   3/ 10 for iteration   7
857
     C
858
     H    2    1.199279
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     N    2    1.108643    1  120.471957
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Geometry   4/ 10 for iteration   7
861
     C
862
     H    2    1.168929
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     N    2    1.112289    1   98.755879
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Geometry   5/ 10 for iteration   7
865
     C
866
     H    2    1.204230
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     N    2    1.160228    1   76.489970
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Geometry   6/ 10 for iteration   7
869
     C
870
     H    2    1.497411
871
     N    2    1.187110    1   57.549031
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Geometry   7/ 10 for iteration   7
873
     C
874
     H    2    1.802330
875
     N    2    1.132201    1   45.867396
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Geometry   8/ 10 for iteration   7
877
     C
878
     H    2    1.942956
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     N    2    1.034890    1   32.578430
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Geometry   9/ 10 for iteration   7
881
     C
882
     H    2    2.182102
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     N    2    1.185330    1   17.889515
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 E=  -423.38511302158616     
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 Gradcart=
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 E=  -423.95139773822979     
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 Gradcart=
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       0.03950337      0.10639071      0.00000000
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       0.00578958     -0.05893202      0.00000000
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      -0.04264454     -0.04737234      0.00000000
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 E=  -425.16657855559714     
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 Gradcart=
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      -0.11358571     -0.07630431      0.00000000
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 E=  -427.15260706746477     
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 Gradcart=
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       0.25327444      0.23691145      0.00000000
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 E=  -429.72552039317395     
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 Gradcart=
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      -0.08499480     -0.18996120      0.00000000
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 E=  -431.65605412322935     
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 Gradcart=
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      -0.04007889      0.01869510      0.00000000
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 E=  -432.40332137984529     
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 Gradcart=
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      -0.03677132     -0.03461307      0.00000000
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      -0.01491175      0.06159641      0.00000000
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 E=  -432.72549040297190     
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 Gradcart=
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      -0.21970467      0.05792418      0.00000000
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       0.08250967     -0.07660995      0.00000000
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 E=  -432.17659459934839     
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 Gradcart=
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      -0.08650987     -0.06589700      0.00000000
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      -0.66820574      0.18786715      0.00000000
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       0.75577041     -0.12177035      0.00000000
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 E=  -433.60186776228204     
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 Gradcart=
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      -0.19260935      0.00905408      0.00000000
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       0.20204988      0.00495016      0.00000000
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Geometry   1/ 10 for iteration   7
935
     C
936
     H    2    1.251887
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     N    2    1.156309    1  179.999869
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Geometry   2/ 10 for iteration   7
939
     C
940
     H    2    1.242370
941
     N    2    1.143676    1  144.721941
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Geometry   3/ 10 for iteration   7
943
     C
944
     H    2    1.201594
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     N    2    1.110070    1  121.637417
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Geometry   4/ 10 for iteration   7
947
     C
948
     H    2    1.170221
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     N    2    1.110793    1   99.828283
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Geometry   5/ 10 for iteration   7
951
     C
952
     H    2    1.192891
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     N    2    1.156480    1   78.140563
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Geometry   6/ 10 for iteration   7
955
     C
956
     H    2    1.479509
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     N    2    1.187090    1   58.299537
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Geometry   7/ 10 for iteration   7
959
     C
960
     H    2    1.789893
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     N    2    1.139499    1   46.539153
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Geometry   8/ 10 for iteration   7
963
     C
964
     H    2    1.933620
965
     N    2    1.032865    1   33.348797
966
Geometry   9/ 10 for iteration   7
967
     C
968
     H    2    2.184020
969
     N    2    1.186062    1   17.758901
970
Geometry  10/ 10 for iteration   7
971
     C
972
     H    2    2.279362
973
     N    2    1.096202    1    6.802303
974
   4.0548509621992261E-003  -1.1024991596507469E-003  -4.3990229524937606E-007
975
 Optimizing product
976
   3.0888585614538742E-002  -2.9160560515261585E-004   5.7905266961276167E-002
977
Geometry   2/ 10 for iteration   8
978
     C
979
     H    2    1.239609
980
     N    2    1.138205    1  144.746337
981
Geometry   3/ 10 for iteration   8
982
     C
983
     H    2    1.209453
984
     N    2    1.103903    1  121.611206
985
Geometry   4/ 10 for iteration   8
986
     C
987
     H    2    1.177423
988
     N    2    1.103931    1   99.769906
989
Geometry   5/ 10 for iteration   8
990
     C
991
     H    2    1.197727
992
     N    2    1.147746    1   78.172927
993
Geometry   6/ 10 for iteration   8
994
     C
995
     H    2    1.477356
996
     N    2    1.196442    1   58.138419
997
Geometry   7/ 10 for iteration   8
998
     C
999
     H    2    1.781513
1000
     N    2    1.127890    1   46.401545
1001
Geometry   8/ 10 for iteration   8
1002
     C
1003
     H    2    1.957915
1004
     N    2    1.056966    1   34.417460
1005
Geometry   9/ 10 for iteration   8
1006
     C
1007
     H    2    2.204873
1008
     N    2    1.208226    1   19.154072
1009
 E=  -423.38516923752979     
1010
 Gradcart=
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      -0.00096862      0.00000066      0.00000000
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1013
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 E=  -423.92367641342020     
1015
 Gradcart=
1016
       0.03554351      0.10780554      0.00000000
1017
       0.00380691     -0.05776433      0.00000000
1018
      -0.03658008     -0.05017163      0.00000000
1019
 E=  -425.16564068934201     
1020
 Gradcart=
1021
       0.11758647      0.20788124      0.00000000
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      -0.00368354     -0.12711255      0.00000000
1023
      -0.11126595     -0.08216544      0.00000000
1024
 E=  -427.09563665840460     
1025
 Gradcart=
1026
       0.24267923      0.24377659      0.00000000
1027
      -0.03963089     -0.19543166      0.00000000
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      -0.20217571     -0.04899568      0.00000000
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 E=  -429.61919188800067     
1030
 Gradcart=
1031
       0.28602542      0.18035579      0.00000000
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      -0.08544449     -0.19154864      0.00000000
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      -0.20037381      0.01069502      0.00000000
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 E=  -431.62589700350600     
1035
 Gradcart=
1036
       0.10238845      0.01766754      0.00000000
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      -0.06293208     -0.03611731      0.00000000
1038
      -0.03969586      0.01885728      0.00000000
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 E=  -432.36861096009881     
1040
 Gradcart=
1041
       0.05985919     -0.02307599      0.00000000
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      -0.05469875     -0.02318043      0.00000000
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      -0.00498970      0.04606794      0.00000000
1044
 E=  -432.88394691570272     
1045
 Gradcart=
1046
       0.09414817     -0.00162323      0.00000000
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      -0.14195418      0.02357383      0.00000000
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       0.04726007     -0.02179923      0.00000000
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 E=  -432.38729182427375     
1050
 Gradcart=
1051
      -0.09919134     -0.07072266      0.00000000
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      -0.55106874      0.16090200      0.00000000
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       0.65048848     -0.09016031      0.00000000
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 E=  -433.68123020101939     
1055
 Gradcart=
1056
      -0.00386229     -0.01551718      0.00000000
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      -0.08817217     -0.00153639      0.00000000
1058
       0.09248279      0.01696916      0.00000000
1059
Geometry   1/ 10 for iteration   8
1060
     C
1061
     H    2    1.255942
1062
     N    2    1.155206    1  179.999844
1063
Geometry   2/ 10 for iteration   8
1064
     C
1065
     H    2    1.240270
1066
     N    2    1.139025    1  145.563732
1067
Geometry   3/ 10 for iteration   8
1068
     C
1069
     H    2    1.209515
1070
     N    2    1.103951    1  121.653263
1071
Geometry   4/ 10 for iteration   8
1072
     C
1073
     H    2    1.178554
1074
     N    2    1.103261    1  100.426690
1075
Geometry   5/ 10 for iteration   8
1076
     C
1077
     H    2    1.192118
1078
     N    2    1.145231    1   79.043814
1079
Geometry   6/ 10 for iteration   8
1080
     C
1081
     H    2    1.466294
1082
     N    2    1.196355    1   58.651688
1083
Geometry   7/ 10 for iteration   8
1084
     C
1085
     H    2    1.767854
1086
     N    2    1.135159    1   47.010318
1087
Geometry   8/ 10 for iteration   8
1088
     C
1089
     H    2    1.966252
1090
     N    2    1.060203    1   33.860205
1091
Geometry   9/ 10 for iteration   8
1092
     C
1093
     H    2    2.210081
1094
     N    2    1.209700    1   18.782999
1095
Geometry  10/ 10 for iteration   8
1096
     C
1097
     H    2    2.297705
1098
     N    2    1.096029    1    8.772554
1099
   1.1158299861321447E-003   4.8781419671003968E-004  -4.3001151827889366E-006
1100
 Reactants optimized
1101
 Optimizing product
1102
   7.3197192525596803E-003  -4.5561251738472329E-003   1.2077086390182581E-002
1103
Geometry   2/ 10 for iteration   9
1104
     C
1105
     H    2    1.249695
1106
     N    2    1.159589    1  145.473296
1107
Geometry   3/ 10 for iteration   9
1108
     C
1109
     H    2    1.218438
1110
     N    2    1.108342    1  121.593325
1111
Geometry   4/ 10 for iteration   9
1112
     C
1113
     H    2    1.187434
1114
     N    2    1.107817    1  100.391778
1115
Geometry   5/ 10 for iteration   9
1116
     C
1117
     H    2    1.198182
1118
     N    2    1.137323    1   79.091035
1119
Geometry   6/ 10 for iteration   9
1120
     C
1121
     H    2    1.462761
1122
     N    2    1.204739    1   58.413972
1123
Geometry   7/ 10 for iteration   9
1124
     C
1125
     H    2    1.766257
1126
     N    2    1.130391    1   47.072110
1127
Geometry   8/ 10 for iteration   9
1128
     C
1129
     H    2    1.983799
1130
     N    2    1.024322    1   33.984155
1131
Geometry   9/ 10 for iteration   9
1132
     C
1133
     H    2    2.235098
1134
     N    2    1.229811    1   20.150483
1135
 E=  -423.96157894877985     
1136
 Gradcart=
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       0.04628105      0.09668979      0.00000000
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       0.01082636     -0.05884533      0.00000000
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      -0.05600564     -0.03783230      0.00000000
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 E=  -425.16809969832610     
1141
 Gradcart=
1142
       0.11178318      0.20049559      0.00000000
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       0.00239245     -0.12473101      0.00000000
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      -0.11350585     -0.07643826      0.00000000
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 E=  -427.16319390108106     
1146
 Gradcart=
1147
       0.23624773      0.23495516      0.00000000
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      -0.02985209     -0.19630756      0.00000000
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      -0.20578337     -0.03931478      0.00000000
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 E=  -429.66007095893275     
1151
 Gradcart=
1152
       0.28308081      0.18341982      0.00000000
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      -0.08161153     -0.18878819      0.00000000
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      -0.20166799      0.00533926      0.00000000
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 E=  -431.66166006373084     
1156
 Gradcart=
1157
       0.09312905      0.00982010      0.00000000
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      -0.06847000     -0.02403635      0.00000000
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      -0.02484184      0.01462143      0.00000000
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 E=  -432.37689843016733     
1161
 Gradcart=
1162
       0.06520028     -0.01871951      0.00000000
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      -0.05391861     -0.02465273      0.00000000
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      -0.01107522      0.04308766      0.00000000
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 E=  -432.86150547074936     
1166
 Gradcart=
1167
       0.15394125      0.04231759      0.00000000
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      -0.03167148     -0.03177706      0.00000000
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      -0.12241176     -0.01104589      0.00000000
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 E=  -432.58933994497215     
1171
 Gradcart=
1172
      -0.11157508     -0.07376884      0.00000000
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      -0.42761016      0.12347383      0.00000000
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       0.53865062     -0.04988514      0.00000000
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 E=  -433.69725273429100     
1176
 Gradcart=
1177
       0.00438217     -0.01457208      0.00000000
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      -0.03437406     -0.00879889      0.00000000
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       0.02991405      0.02316592      0.00000000
1180
Geometry   1/ 10 for iteration   9
1181
     C
1182
     H    2    1.257058
1183
     N    2    1.155694    1  179.999598
1184
Geometry   2/ 10 for iteration   9
1185
     C
1186
     H    2    1.248731
1187
     N    2    1.158058    1  144.204252
1188
Geometry   3/ 10 for iteration   9
1189
     C
1190
     H    2    1.218501
1191
     N    2    1.108410    1  121.635860
1192
Geometry   4/ 10 for iteration   9
1193
     C
1194
     H    2    1.186443
1195
     N    2    1.108157    1   99.888356
1196
Geometry   5/ 10 for iteration   9
1197
     C
1198
     H    2    1.200096
1199
     N    2    1.138233    1   78.778494
1200
Geometry   6/ 10 for iteration   9
1201
     C
1202
     H    2    1.476000
1203
     N    2    1.205365    1   57.797188
1204
Geometry   7/ 10 for iteration   9
1205
     C
1206
     H    2    1.769202
1207
     N    2    1.128418    1   46.942247
1208
Geometry   8/ 10 for iteration   9
1209
     C
1210
     H    2    1.975524
1211
     N    2    1.021553    1   34.473854
1212
Geometry   9/ 10 for iteration   9
1213
     C
1214
     H    2    2.245667
1215
     N    2    1.234217    1   19.371927
1216
Geometry  10/ 10 for iteration   9
1217
     C
1218
     H    2    2.305025
1219
     N    2    1.091473    1    9.464520
1220
 Optimizing product
1221
   4.5014304918530174E-003  -6.5173495552684185E-004  -6.9498192874545431E-003
1222
Geometry   2/ 10 for iteration  10
1223
     C
1224
     H    2    1.239488
1225
     N    2    1.134990    1  144.326960
1226
Geometry   3/ 10 for iteration  10
1227
     C
1228
     H    2    1.225771
1229
     N    2    1.116551    1  121.557447
1230
Geometry   4/ 10 for iteration  10
1231
     C
1232
     H    2    1.195402
1233
     N    2    1.114492    1   99.843804
1234
Geometry   5/ 10 for iteration  10
1235
     C
1236
     H    2    1.202630
1237
     N    2    1.133894    1   78.788495
1238
Geometry   6/ 10 for iteration  10
1239
     C
1240
     H    2    1.480162
1241
     N    2    1.196401    1   58.073804
1242
Geometry   7/ 10 for iteration  10
1243
     C
1244
     H    2    1.779645
1245
     N    2    1.150349    1   46.617396
1246
Geometry   8/ 10 for iteration  10
1247
     C
1248
     H    2    1.977868
1249
     N    2    1.051637    1   35.084216
1250
Geometry   9/ 10 for iteration  10
1251
     C
1252
     H    2    2.251787
1253
     N    2    1.194936    1   19.118659
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 E=  -423.91994740739926     
1255
 Gradcart=
1256
       0.03293924      0.10976164      0.00000000
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       0.00378380     -0.05772298      0.00000000
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      -0.03356401     -0.05209029      0.00000000
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 E=  -425.25187431454754     
1260
 Gradcart=
1261
       0.11425387      0.19218689      0.00000000
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       0.00839532     -0.12672371      0.00000000
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      -0.12276271     -0.06560507      0.00000000
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 E=  -427.18777743728594     
1265
 Gradcart=
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       0.22752659      0.22409647      0.00000000
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      -0.01890663     -0.19613220      0.00000000
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      -0.20702603     -0.02919230      0.00000000
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 E=  -429.55234289636616     
1270
 Gradcart=
1271
       0.28748566      0.19199708      0.00000000
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      -0.08182489     -0.19150671      0.00000000
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      -0.20544550     -0.00096704      0.00000000
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 E=  -431.61366283289004     
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 Gradcart=
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       0.10467054      0.01977269      0.00000000
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      -0.06110989     -0.03957356      0.00000000
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      -0.04374811      0.02009905      0.00000000
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 E=  -432.36157422850624     
1280
 Gradcart=
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       0.04416179     -0.03505464      0.00000000
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      -0.05311157     -0.02140209      0.00000000
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       0.00885876      0.05614293      0.00000000
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 E=  -432.89805912330888     
1285
 Gradcart=
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       0.10864984      0.01411155      0.00000000
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      -0.04314087     -0.02566762      0.00000000
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      -0.06551911      0.01146531      0.00000000
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 E=  -433.07572255099944     
1290
 Gradcart=
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      -0.08178660     -0.06347074      0.00000000
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      -0.25676527      0.05841783      0.00000000
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       0.33826509      0.00501694      0.00000000
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 E=  -433.70522563272863     
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 Gradcart=
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       0.00508937     -0.01369353      0.00000000
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      -0.02406979     -0.00972452      0.00000000
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       0.01872928      0.02334948      0.00000000
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Geometry   1/ 10 for iteration  10
1300
     C
1301
     H    2    1.257058
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     N    2    1.155694    1  179.999598
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Geometry   2/ 10 for iteration  10
1304
     C
1305
     H    2    1.240156
1306
     N    2    1.135983    1  145.675949
1307
Geometry   3/ 10 for iteration  10
1308
     C
1309
     H    2    1.224839
1310
     N    2    1.116036    1  120.470407
1311
Geometry   4/ 10 for iteration  10
1312
     C
1313
     H    2    1.195113
1314
     N    2    1.114506    1   99.715451
1315
Geometry   5/ 10 for iteration  10
1316
     C
1317
     H    2    1.197353
1318
     N    2    1.131852    1   79.661531
1319
Geometry   6/ 10 for iteration  10
1320
     C
1321
     H    2    1.463077
1322
     N    2    1.194661    1   58.906825
1323
Geometry   7/ 10 for iteration  10
1324
     C
1325
     H    2    1.774178
1326
     N    2    1.153390    1   46.844143
1327
Geometry   8/ 10 for iteration  10
1328
     C
1329
     H    2    1.973888
1330
     N    2    1.050910    1   35.320148
1331
Geometry   9/ 10 for iteration  10
1332
     C
1333
     H    2    2.239415
1334
     N    2    1.190038    1   19.992308
1335
Geometry  10/ 10 for iteration  10
1336
     C
1337
     H    2    2.309526
1338
     N    2    1.090821    1    9.066325
1339
 Optimizing product
1340
   4.4601860229251479E-002  -5.0100132006375931E-003 -0.10682715166924445     
1341
Geometry   2/ 10 for iteration  11
1342
     C
1343
     H    2    1.246519
1344
     N    2    1.154872    1  145.620781
1345
Geometry   3/ 10 for iteration  11
1346
     C
1347
     H    2    1.216638
1348
     N    2    1.107162    1  120.506811
1349
Geometry   4/ 10 for iteration  11
1350
     C
1351
     H    2    1.204007
1352
     N    2    1.122636    1   99.652485
1353
Geometry   5/ 10 for iteration  11
1354
     C
1355
     H    2    1.200642
1356
     N    2    1.136671    1   79.758663
1357
Geometry   6/ 10 for iteration  11
1358
     C
1359
     H    2    1.459076
1360
     N    2    1.199353    1   58.677699
1361
Geometry   7/ 10 for iteration  11
1362
     C
1363
     H    2    1.767531
1364
     N    2    1.135127    1   47.103337
1365
Geometry   8/ 10 for iteration  11
1366
     C
1367
     H    2    1.979529
1368
     N    2    1.080681    1   35.905768
1369
Geometry   9/ 10 for iteration  11
1370
     C
1371
     H    2    2.240303
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     N    2    1.152308    1   19.232923
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 E=  -423.94255411734321     
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 Gradcart=
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       0.04413422      0.09836240      0.00000000
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       0.00974580     -0.05832419      0.00000000
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      -0.05146291     -0.04019972      0.00000000
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 E=  -425.16010682951548     
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 Gradcart=
1380
       0.11205840      0.20045201      0.00000000
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       0.00179981     -0.12457031      0.00000000
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      -0.11325159     -0.07650202      0.00000000
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 E=  -427.24753087410062     
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 Gradcart=
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       0.22089117      0.21129226      0.00000000
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      -0.21008841     -0.01542182      0.00000000
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 E=  -429.54232258948906     
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 Gradcart=
1390
       0.28165812      0.18648286      0.00000000
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      -0.20704234      0.00794783      0.00000000
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 E=  -431.61696817023460     
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 Gradcart=
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      -0.06756073     -0.03086158      0.00000000
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      -0.03506163      0.01341924      0.00000000
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 E=  -432.35139782684752     
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 Gradcart=
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       0.05940615     -0.02345866      0.00000000
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      -0.00521391      0.04678609      0.00000000
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 E=  -432.96767147944320     
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 Gradcart=
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       0.06213669     -0.01507326      0.00000000
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      -0.05086115     -0.01905355      0.00000000
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      -0.01092558      0.03425238      0.00000000
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 E=  -433.31666939672760     
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 Gradcart=
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      -0.05015569     -0.05032205      0.00000000
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      -0.17018462      0.02554760      0.00000000
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       0.21955219      0.02499413      0.00000000
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 E=  -433.73299535876345     
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 Gradcart=
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       0.00624295     -0.01008403      0.00000000
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       0.00145870     -0.00997257      0.00000000
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      -0.00912728      0.02030903      0.00000000
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Geometry   1/ 10 for iteration  11
1419
     C
1420
     H    2    1.257058
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     N    2    1.155694    1  179.999598
1422
Geometry   2/ 10 for iteration  11
1423
     C
1424
     H    2    1.245841
1425
     N    2    1.153903    1  144.846497
1426
Geometry   3/ 10 for iteration  11
1427
     C
1428
     H    2    1.217642
1429
     N    2    1.108421    1  121.747447
1430
Geometry   4/ 10 for iteration  11
1431
     C
1432
     H    2    1.203086
1433
     N    2    1.122951    1   99.181929
1434
Geometry   5/ 10 for iteration  11
1435
     C
1436
     H    2    1.200177
1437
     N    2    1.136467    1   79.845112
1438
Geometry   6/ 10 for iteration  11
1439
     C
1440
     H    2    1.460415
1441
     N    2    1.199395    1   58.610680
1442
Geometry   7/ 10 for iteration  11
1443
     C
1444
     H    2    1.761589
1445
     N    2    1.137519    1   47.323655
1446
Geometry   8/ 10 for iteration  11
1447
     C
1448
     H    2    2.002939
1449
     N    2    1.084580    1   34.505723
1450
Geometry   9/ 10 for iteration  11
1451
     C
1452
     H    2    2.235270
1453
     N    2    1.151562    1   19.634621
1454
Geometry  10/ 10 for iteration  11
1455
     C
1456
     H    2    2.324923
1457
     N    2    1.089092    1    6.953403
1458
 Optimizing product
1459
   3.5788594626532708E-002   7.8769717112897868E-004 -0.10059555924926776     
1460
Geometry   2/ 10 for iteration  12
1461
     C
1462
     H    2    1.236795
1463
     N    2    1.133999    1  144.958291
1464
Geometry   3/ 10 for iteration  12
1465
     C
1466
     H    2    1.223837
1467
     N    2    1.116226    1  121.699408
1468
Geometry   4/ 10 for iteration  12
1469
     C
1470
     H    2    1.213523
1471
     N    2    1.131160    1   99.129579
1472
Geometry   5/ 10 for iteration  12
1473
     C
1474
     H    2    1.204367
1475
     N    2    1.132435    1   79.887429
1476
Geometry   6/ 10 for iteration  12
1477
     C
1478
     H    2    1.466892
1479
     N    2    1.194250    1   59.026146
1480
Geometry   7/ 10 for iteration  12
1481
     C
1482
     H    2    1.758096
1483
     N    2    1.126235    1   47.413982
1484
Geometry   8/ 10 for iteration  12
1485
     C
1486
     H    2    2.002021
1487
     N    2    1.071439    1   34.310161
1488
Geometry   9/ 10 for iteration  12
1489
     C
1490
     H    2    2.229900
1491
     N    2    1.112840    1   19.149165
1492
 E=  -423.91697677810504     
1493
 Gradcart=
1494
       0.03383745      0.11079214      0.00000000
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       0.00250527     -0.05796508      0.00000000
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      -0.03191347     -0.05302833      0.00000000
1497
 E=  -425.30647324133901     
1498
 Gradcart=
1499
       0.11833092      0.19271096      0.00000000
1500
       0.00878758     -0.12942500      0.00000000
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      -0.12734774     -0.06322456      0.00000000
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 E=  -427.42961002901507     
1503
 Gradcart=
1504
       0.21969801      0.19996399      0.00000000
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      -0.00382955     -0.20022347      0.00000000
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      -0.21550807     -0.00081005      0.00000000
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 E=  -429.72088577373353     
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 Gradcart=
1509
       0.27270977      0.17986170      0.00000000
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      -0.06903020     -0.18878896      0.00000000
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      -0.20372933      0.00888411      0.00000000
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 E=  -431.68750912935320     
1513
 Gradcart=
1514
       0.09502669      0.01071538      0.00000000
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      -0.05959761     -0.03521461      0.00000000
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      -0.03557570      0.02490171      0.00000000
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 E=  -432.39526896663313     
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 Gradcart=
1519
       0.07124387     -0.01354337      0.00000000
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      -0.05164202     -0.02710740      0.00000000
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      -0.01937426      0.04025209      0.00000000
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 E=  -433.01530075056831     
1523
 Gradcart=
1524
       0.07419938     -0.00752232      0.00000000
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      -0.04402717     -0.02191392      0.00000000
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      -0.02920649      0.02967294      0.00000000
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 E=  -433.47806591851480     
1528
 Gradcart=
1529
      -0.01155670     -0.03388269      0.00000000
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      -0.09441302      0.00044437      0.00000000
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       0.10533735      0.03359256      0.00000000
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 E=  -433.75034278205123     
1533
 Gradcart=
1534
       0.00500657     -0.00688866      0.00000000
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       0.02093600     -0.00818596      0.00000000
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      -0.02780802      0.01476935      0.00000000
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Geometry   1/ 10 for iteration  12
1538
     C
1539
     H    2    1.257058
1540
     N    2    1.155694    1  179.999598
1541
Geometry   2/ 10 for iteration  12
1542
     C
1543
     H    2    1.237338
1544
     N    2    1.134716    1  145.768075
1545
Geometry   3/ 10 for iteration  12
1546
     C
1547
     H    2    1.223817
1548
     N    2    1.116876    1  119.738064
1549
Geometry   4/ 10 for iteration  12
1550
     C
1551
     H    2    1.209733
1552
     N    2    1.130909    1   97.544163
1553
Geometry   5/ 10 for iteration  12
1554
     C
1555
     H    2    1.213619
1556
     N    2    1.135899    1   78.453789
1557
Geometry   6/ 10 for iteration  12
1558
     C
1559
     H    2    1.491063
1560
     N    2    1.194167    1   57.823285
1561
Geometry   7/ 10 for iteration  12
1562
     C
1563
     H    2    1.775103
1564
     N    2    1.119979    1   46.693166
1565
Geometry   8/ 10 for iteration  12
1566
     C
1567
     H    2    2.020322
1568
     N    2    1.072490    1   33.210713
1569
Geometry   9/ 10 for iteration  12
1570
     C
1571
     H    2    2.237591
1572
     N    2    1.113756    1   18.464525
1573
Geometry  10/ 10 for iteration  12
1574
     C
1575
     H    2    2.338330
1576
     N    2    1.089387    1    4.794209
1577
 Optimizing product
1578
   1.2220671121945243E-002   1.8622761835217561E-003  -4.9130759038147509E-002
1579
Geometry   2/ 10 for iteration  13
1580
     C
1581
     H    2    1.244279
1582
     N    2    1.150811    1  145.706826
1583
Geometry   3/ 10 for iteration  13
1584
     C
1585
     H    2    1.220979
1586
     N    2    1.106252    1  119.721945
1587
Geometry   4/ 10 for iteration  13
1588
     C
1589
     H    2    1.221767
1590
     N    2    1.139022    1   97.433554
1591
Geometry   5/ 10 for iteration  13
1592
     C
1593
     H    2    1.204073
1594
     N    2    1.140335    1   78.271021
1595
Geometry   6/ 10 for iteration  13
1596
     C
1597
     H    2    1.490171
1598
     N    2    1.195920    1   57.758662
1599
Geometry   7/ 10 for iteration  13
1600
     C
1601
     H    2    1.775444
1602
     N    2    1.123653    1   46.617744
1603
Geometry   8/ 10 for iteration  13
1604
     C
1605
     H    2    2.022057
1606
     N    2    1.078970    1   33.333888
1607
Geometry   9/ 10 for iteration  13
1608
     C
1609
     H    2    2.234034
1610
     N    2    1.074205    1   18.189273
1611
 E=  -423.96122443102399     
1612
 Gradcart=
1613
       0.04363606      0.10330996      0.00000000
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       0.00723167     -0.05961084      0.00000000
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      -0.04793827     -0.04387364      0.00000000
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 E=  -425.24138111969211     
1617
 Gradcart=
1618
       0.11309225      0.20423055      0.00000000
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       0.00478851     -0.12750653      0.00000000
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      -0.11822501     -0.07681681      0.00000000
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 E=  -427.53068637774084     
1622
 Gradcart=
1623
       0.21243125      0.18703086      0.00000000
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       0.00643915     -0.20177507      0.00000000
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      -0.21813259      0.01347936      0.00000000
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 E=  -429.76081190473531     
1627
 Gradcart=
1628
       0.27770374      0.17746190      0.00000000
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      -0.07923315     -0.18566407      0.00000000
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      -0.19899676      0.00880679      0.00000000
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 E=  -431.72295758760345     
1632
 Gradcart=
1633
       0.08972976      0.00559613      0.00000000
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      -0.06344821     -0.02794424      0.00000000
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      -0.02626824      0.02261645      0.00000000
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 E=  -432.43749049873344     
1637
 Gradcart=
1638
       0.06877729     -0.01519909      0.00000000
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      -0.05118913     -0.02641447      0.00000000
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      -0.01720436      0.04124048      0.00000000
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 E=  -433.06919450067920     
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 Gradcart=
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       0.06527091     -0.01263756      0.00000000
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      -0.04303467     -0.02141800      0.00000000
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      -0.02061952      0.03394450      0.00000000
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 E=  -433.54829228787895     
1647
 Gradcart=
1648
       0.03852674     -0.01488220      0.00000000
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      -0.00150956     -0.02300264      0.00000000
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      -0.03800296      0.03770628      0.00000000
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 E=  -433.76019697816110     
1652
 Gradcart=
1653
       0.00258612     -0.00375304      0.00000000
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       0.03290220     -0.00480251      0.00000000
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      -0.03693067      0.00863713      0.00000000
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Geometry   1/ 10 for iteration  13
1657
     C
1658
     H    2    1.257058
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     N    2    1.155694    1  179.999598
1660
Geometry   2/ 10 for iteration  13
1661
     C
1662
     H    2    1.243113
1663
     N    2    1.148982    1  144.389280
1664
Geometry   3/ 10 for iteration  13
1665
     C
1666
     H    2    1.221011
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     N    2    1.106497    1  120.621695
1668
Geometry   4/ 10 for iteration  13
1669
     C
1670
     H    2    1.219711
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     N    2    1.139603    1   96.600146
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Geometry   5/ 10 for iteration  13
1673
     C
1674
     H    2    1.205939
1675
     N    2    1.140898    1   77.979142
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Geometry   6/ 10 for iteration  13
1677
     C
1678
     H    2    1.503354
1679
     N    2    1.195652    1   57.137587
1680
Geometry   7/ 10 for iteration  13
1681
     C
1682
     H    2    1.792292
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     N    2    1.118408    1   45.898850
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Geometry   8/ 10 for iteration  13
1685
     C
1686
     H    2    2.044022
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     N    2    1.077390    1   31.969242
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Geometry   9/ 10 for iteration  13
1689
     C
1690
     H    2    2.244120
1691
     N    2    1.074789    1   17.199664
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Geometry  10/ 10 for iteration  13
1693
     C
1694
     H    2    2.347979
1695
     N    2    1.090857    1    2.571651
1696
 Optimizing product
1697
  -6.9091511115581573E-005   1.1047281310173460E-003  -2.3580343200097269E-002
1698
Geometry   2/ 10 for iteration  14
1699
     C
1700
     H    2    1.235516
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     N    2    1.131323    1  144.497484
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Geometry   3/ 10 for iteration  14
1703
     C
1704
     H    2    1.214846
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     N    2    1.114369    1  120.613350
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Geometry   4/ 10 for iteration  14
1707
     C
1708
     H    2    1.234137
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     N    2    1.146486    1   96.487086
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Geometry   5/ 10 for iteration  14
1711
     C
1712
     H    2    1.198372
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     N    2    1.150168    1   77.876603
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Geometry   6/ 10 for iteration  14
1715
     C
1716
     H    2    1.507350
1717
     N    2    1.184181    1   57.449369
1718
Geometry   7/ 10 for iteration  14
1719
     C
1720
     H    2    1.791128
1721
     N    2    1.117301    1   45.836356
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Geometry   8/ 10 for iteration  14
1723
     C
1724
     H    2    2.045499
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     N    2    1.080195    1   32.037030
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Geometry   9/ 10 for iteration  14
1727
     C
1728
     H    2    2.239389
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     N    2    1.077103    1   17.050815
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 E=  -423.95009483810838     
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 Gradcart=
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       0.03487009      0.11614136      0.00000000
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       0.00138954     -0.06019037      0.00000000
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      -0.03202346     -0.05594412      0.00000000
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 E=  -425.36800166007208     
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 Gradcart=
1737
       0.12720078      0.19721250      0.00000000
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       0.00423959     -0.13367407      0.00000000
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      -0.13168148     -0.06328516      0.00000000
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 E=  -427.72250376931026     
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 Gradcart=
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       0.01499425     -0.20503013      0.00000000
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      -0.22253825      0.02937546      0.00000000
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 E=  -429.93141372628497     
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 Gradcart=
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       0.27094962      0.16412524      0.00000000
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      -0.08097335     -0.18008234      0.00000000
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      -0.19051611      0.01656530      0.00000000
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 E=  -431.76111658364533     
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 Gradcart=
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      -0.05978911     -0.03261942      0.00000000
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      -0.03172425      0.02634869      0.00000000
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 E=  -432.49173519619961     
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 Gradcart=
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       0.07036778     -0.01354176      0.00000000
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      -0.05184782     -0.02550086      0.00000000
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      -0.01837719      0.03905338      0.00000000
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 E=  -433.12178830344277     
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 Gradcart=
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       0.05964329     -0.01493001      0.00000000
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      -0.04007966     -0.02190738      0.00000000
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      -0.01832207      0.03643070      0.00000000
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 E=  -433.58016161052211     
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 Gradcart=
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       0.03162970     -0.01639074      0.00000000
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      -0.02650818     -0.01586255      0.00000000
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      -0.00580994      0.03203324      0.00000000
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 E=  -433.76645268464108     
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 Gradcart=
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       0.02425217     -0.00215388      0.00000000
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      -0.02675079      0.00429938      0.00000000
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Geometry   1/ 10 for iteration  14
1776
     C
1777
     H    2    1.257058
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     N    2    1.155694    1  179.999598
1779
Geometry   2/ 10 for iteration  14
1780
     C
1781
     H    2    1.235840
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     N    2    1.131614    1  144.788303
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Geometry   3/ 10 for iteration  14
1784
     C
1785
     H    2    1.216528
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     N    2    1.115628    1  118.951577
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Geometry   4/ 10 for iteration  14
1788
     C
1789
     H    2    1.229479
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     N    2    1.147474    1   94.870554
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Geometry   5/ 10 for iteration  14
1792
     C
1793
     H    2    1.208675
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     N    2    1.152312    1   76.499572
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Geometry   6/ 10 for iteration  14
1796
     C
1797
     H    2    1.521089
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     N    2    1.183468    1   56.813981
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Geometry   7/ 10 for iteration  14
1800
     C
1801
     H    2    1.812867
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     N    2    1.111652    1   44.862936
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Geometry   8/ 10 for iteration  14
1804
     C
1805
     H    2    2.066855
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     N    2    1.078971    1   30.665368
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Geometry   9/ 10 for iteration  14
1808
     C
1809
     H    2    2.250954
1810
     N    2    1.077813    1   15.786423
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Geometry  10/ 10 for iteration  14
1812
     C
1813
     H    2    2.347910
1814
     N    2    1.091962    1    1.220597
1815
 Optimizing product
1816
  -5.7408800433746132E-003   6.4836662097621711E-004  -1.6333323245124768E-002
1817
Geometry   2/ 10 for iteration  15
1818
     C
1819
     H    2    1.245755
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     N    2    1.143395    1  144.713929
1821
Geometry   3/ 10 for iteration  15
1822
     C
1823
     H    2    1.207806
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     N    2    1.108989    1  118.898713
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Geometry   4/ 10 for iteration  15
1826
     C
1827
     H    2    1.245700
1828
     N    2    1.153943    1   94.699924
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Geometry   5/ 10 for iteration  15
1830
     C
1831
     H    2    1.199049
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     N    2    1.160686    1   76.282384
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Geometry   6/ 10 for iteration  15
1834
     C
1835
     H    2    1.520953
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     N    2    1.183045    1   56.806158
1837
Geometry   7/ 10 for iteration  15
1838
     C
1839
     H    2    1.812035
1840
     N    2    1.110438    1   44.824647
1841
Geometry   8/ 10 for iteration  15
1842
     C
1843
     H    2    2.067062
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     N    2    1.079057    1   30.675578
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Geometry   9/ 10 for iteration  15
1846
     C
1847
     H    2    2.255333
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     N    2    1.080123    1   15.918102
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 E=  -423.97857615153265     
1850
 Gradcart=
1851
       0.03873992      0.10913265      0.00000000
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       0.00891976     -0.06087209      0.00000000
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      -0.04334810     -0.04883343      0.00000000
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 E=  -425.30093575294541     
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 Gradcart=
1856
       0.12931589      0.20609705      0.00000000
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      -0.00460535     -0.13286696      0.00000000
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      -0.12372189     -0.07387162      0.00000000
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 E=  -427.82893075570985     
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 Gradcart=
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       0.02830563     -0.20668540      0.00000000
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      -0.22574182      0.04361434      0.00000000
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 E=  -429.92845474274702     
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 Gradcart=
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      -0.08927430     -0.17992325      0.00000000
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      -0.18674202      0.01944015      0.00000000
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 E=  -431.74761585789878     
1870
 Gradcart=
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      -0.03340058      0.02556002      0.00000000
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 E=  -432.49960030438774     
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 Gradcart=
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       0.07172164     -0.01262701      0.00000000
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      -0.05391773     -0.02417254      0.00000000
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      -0.01780171      0.03692732      0.00000000
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 E=  -433.13310694203608     
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 Gradcart=
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      -0.01890476      0.03694606      0.00000000
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 E=  -433.59567030742397     
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 Gradcart=
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      -0.01590488     -0.01732820      0.00000000
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      -0.01124801      0.03385641      0.00000000
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 E=  -433.77035576105067     
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 Gradcart=
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       0.00229378     -0.00042673      0.00000000
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      -0.00211816      0.00100177      0.00000000
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Geometry   1/ 10 for iteration  15
1895
     C
1896
     H    2    1.257058
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     N    2    1.155694    1  179.999598
1898
Geometry   2/ 10 for iteration  15
1899
     C
1900
     H    2    1.244590
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     N    2    1.142397    1  143.934179
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Geometry   3/ 10 for iteration  15
1903
     C
1904
     H    2    1.207140
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     N    2    1.108750    1  119.835094
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Geometry   4/ 10 for iteration  15
1907
     C
1908
     H    2    1.243563
1909
     N    2    1.155151    1   93.829118
1910
Geometry   5/ 10 for iteration  15
1911
     C
1912
     H    2    1.198548
1913
     N    2    1.160605    1   76.359213
1914
Geometry   6/ 10 for iteration  15
1915
     C
1916
     H    2    1.515848
1917
     N    2    1.183380    1   57.028960
1918
Geometry   7/ 10 for iteration  15
1919
     C
1920
     H    2    1.815159
1921
     N    2    1.109608    1   44.681162
1922
Geometry   8/ 10 for iteration  15
1923
     C
1924
     H    2    2.071738
1925
     N    2    1.078914    1   30.377233
1926
Geometry   9/ 10 for iteration  15
1927
     C
1928
     H    2    2.261246
1929
     N    2    1.080521    1   15.222558
1930
Geometry  10/ 10 for iteration  15
1931
     C
1932
     H    2    2.342169
1933
     N    2    1.092610    1    0.284766
1934
 Optimizing product
1935
  -1.6222742342353661E-003  -9.2926422367628188E-004  -4.7505984824177784E-003
1936
Geometry   2/ 10 for iteration  16
1937
     C
1938
     H    2    1.233324
1939
     N    2    1.129818    1  144.045798
1940
Geometry   3/ 10 for iteration  16
1941
     C
1942
     H    2    1.206863
1943
     N    2    1.109709    1  119.835007
1944
Geometry   4/ 10 for iteration  16
1945
     C
1946
     H    2    1.226217
1947
     N    2    1.146540    1   93.953429
1948
Geometry   5/ 10 for iteration  16
1949
     C
1950
     H    2    1.199808
1951
     N    2    1.170430    1   76.419362
1952
Geometry   6/ 10 for iteration  16
1953
     C
1954
     H    2    1.512531
1955
     N    2    1.193363    1   56.733842
1956
Geometry   7/ 10 for iteration  16
1957
     C
1958
     H    2    1.815375
1959
     N    2    1.110712    1   44.675910
1960
Geometry   8/ 10 for iteration  16
1961
     C
1962
     H    2    2.071363
1963
     N    2    1.078076    1   30.359291
1964
Geometry   9/ 10 for iteration  16
1965
     C
1966
     H    2    2.260229
1967
     N    2    1.079824    1   15.193559
1968
 E=  -423.94719415226007     
1969
 Gradcart=
1970
       0.03508283      0.11681136      0.00000000
1971
      -0.00063917     -0.06006211      0.00000000
1972
      -0.03113440     -0.05647569      0.00000000
1973
 E=  -425.36657970173621     
1974
 Gradcart=
1975
       0.13314456      0.20585245      0.00000000
1976
      -0.00339051     -0.13564464      0.00000000
1977
      -0.12794851     -0.07121377      0.00000000
1978
 E=  -427.85106459786084     
1979
 Gradcart=
1980
       0.21453500      0.17708684      0.00000000
1981
       0.01040882     -0.20792108      0.00000000
1982
      -0.22629720      0.03191594      0.00000000
1983
 E=  -430.12906149888079     
1984
 Gradcart=
1985
       0.25589661      0.14309023      0.00000000
1986
      -0.07702995     -0.17558907      0.00000000
1987
      -0.17894188      0.03237588      0.00000000
1988
 E=  -431.79859939278748     
1989
 Gradcart=
1990
       0.08250221     -0.00232579      0.00000000
1991
      -0.06977969     -0.01747247      0.00000000
1992
      -0.01267375      0.01987257      0.00000000
1993
 E=  -432.51987625448635     
1994
 Gradcart=
1995
       0.07105476     -0.01280763      0.00000000
1996
      -0.05230791     -0.02491593      0.00000000
1997
      -0.01903246      0.03822040      0.00000000
1998
 E=  -433.14456856390200     
1999
 Gradcart=
2000
       0.05941394     -0.01478225      0.00000000
2001
      -0.03909006     -0.02199580      0.00000000
2002
      -0.01923965      0.03641773      0.00000000
2003
 E=  -433.59898977892357     
2004
 Gradcart=
2005
       0.02760954     -0.01643524      0.00000000
2006
      -0.01786429     -0.01676095      0.00000000
2007
      -0.00997555      0.03310773      0.00000000
2008
 E=  -433.77048170869938     
2009
 Gradcart=
2010
       0.00012972     -0.00001878      0.00000000
2011
       0.00010246     -0.00003032      0.00000000
2012
      -0.00056564      0.00005876      0.00000000
2013
Geometry   1/ 10 for iteration  16
2014
     C
2015
     H    2    1.257058
2016
     N    2    1.155694    1  179.999598
2017
Geometry   2/ 10 for iteration  16
2018
     C
2019
     H    2    1.234345
2020
     N    2    1.130700    1  144.867372
2021
Geometry   3/ 10 for iteration  16
2022
     C
2023
     H    2    1.207440
2024
     N    2    1.110179    1  118.982474
2025
Geometry   4/ 10 for iteration  16
2026
     C
2027
     H    2    1.225956
2028
     N    2    1.146741    1   93.823331
2029
Geometry   5/ 10 for iteration  16
2030
     C
2031
     H    2    1.213642
2032
     N    2    1.173682    1   74.793818
2033
Geometry   6/ 10 for iteration  16
2034
     C
2035
     H    2    1.533148
2036
     N    2    1.191025    1   55.819136
2037
Geometry   7/ 10 for iteration  16
2038
     C
2039
     H    2    1.823490
2040
     N    2    1.108478    1   44.316028
2041
Geometry   8/ 10 for iteration  16
2042
     C
2043
     H    2    2.076022
2044
     N    2    1.077956    1   30.052193
2045
Geometry   9/ 10 for iteration  16
2046
     C
2047
     H    2    2.261517
2048
     N    2    1.079908    1   15.042384
2049
Geometry  10/ 10 for iteration  16
2050
     C
2051
     H    2    2.340547
2052
     N    2    1.091681    1    0.012577
2053
 Optimizing product
2054
   1.5147019601039673E-004   2.1150805413127347E-004  -2.8439061884906681E-004
2055
Geometry   2/ 10 for iteration  17
2056
     C
2057
     H    2    1.243166
2058
     N    2    1.140976    1  144.796633
2059
Geometry   3/ 10 for iteration  17
2060
     C
2061
     H    2    1.204681
2062
     N    2    1.105635    1  118.966392
2063
Geometry   4/ 10 for iteration  17
2064
     C
2065
     H    2    1.213179
2066
     N    2    1.129529    1   93.822238
2067
Geometry   5/ 10 for iteration  17
2068
     C
2069
     H    2    1.203753
2070
     N    2    1.177509    1   74.508744
2071
Geometry   6/ 10 for iteration  17
2072
     C
2073
     H    2    1.536977
2074
     N    2    1.180763    1   56.207866
2075
Geometry   7/ 10 for iteration  17
2076
     C
2077
     H    2    1.823210
2078
     N    2    1.111394    1   44.238086
2079
Geometry   8/ 10 for iteration  17
2080
     C
2081
     H    2    2.076090
2082
     N    2    1.077936    1   30.055586
2083
Geometry   9/ 10 for iteration  17
2084
     C
2085
     H    2    2.261216
2086
     N    2    1.079599    1   15.033435
2087
 E=  -423.97637187674655     
2088
 Gradcart=
2089
       0.03861798      0.11095134      0.00000000
2090
       0.00588957     -0.06059093      0.00000000
2091
      -0.04128032     -0.05056301      0.00000000
2092
 E=  -425.29410219099105     
2093
 Gradcart=
2094
       0.13000882      0.20964305      0.00000000
2095
      -0.00672803     -0.13303177      0.00000000
2096
      -0.12251778     -0.07689387      0.00000000
2097
 E=  -427.69210913765187     
2098
 Gradcart=
2099
       0.22380174      0.20334737      0.00000000
2100
      -0.00157615     -0.20487946      0.00000000
2101
      -0.22222265      0.00193148      0.00000000
2102
 E=  -430.04691767823840     
2103
 Gradcart=
2104
       0.26846963      0.14859082      0.00000000
2105
      -0.09027794     -0.17671222      0.00000000
2106
      -0.17841362      0.02808517      0.00000000
2107
 E=  -431.77120894688096     
2108
 Gradcart=
2109
       0.09113628      0.00564052      0.00000000
2110
      -0.05907710     -0.03304280      0.00000000
2111
      -0.03204015      0.02745008      0.00000000
2112
 E=  -432.51566793458335     
2113
 Gradcart=
2114
       0.06817443     -0.01551638      0.00000000
2115
      -0.05723614     -0.02127068      0.00000000
2116
      -0.01104332      0.03723517      0.00000000
2117
 E=  -433.14569129972568     
2118
 Gradcart=
2119
       0.05939130     -0.01475770      0.00000000
2120
      -0.03866664     -0.02216459      0.00000000
2121
      -0.01965921      0.03657817      0.00000000
2122
 E=  -433.60221829139061     
2123
 Gradcart=
2124
       0.02766771     -0.01627425      0.00000000
2125
      -0.01823788     -0.01653174      0.00000000
2126
      -0.00959928      0.03275149      0.00000000
2127
Geometry   1/ 10 for iteration  17
2128
     C
2129
     H    2    1.257058
2130
     N    2    1.155694    1  179.999598
2131
Geometry   2/ 10 for iteration  17
2132
     C
2133
     H    2    1.242150
2134
     N    2    1.140097    1  144.020609
2135
Geometry   3/ 10 for iteration  17
2136
     C
2137
     H    2    1.204888
2138
     N    2    1.106168    1  119.917635
2139
Geometry   4/ 10 for iteration  17
2140
     C
2141
     H    2    1.215410
2142
     N    2    1.126437    1   95.320214
2143
Geometry   5/ 10 for iteration  17
2144
     C
2145
     H    2    1.197722
2146
     N    2    1.175985    1   75.260905
2147
Geometry   6/ 10 for iteration  17
2148
     C
2149
     H    2    1.525349
2150
     N    2    1.182078    1   56.692689
2151
Geometry   7/ 10 for iteration  17
2152
     C
2153
     H    2    1.821674
2154
     N    2    1.111778    1   44.310522
2155
Geometry   8/ 10 for iteration  17
2156
     C
2157
     H    2    2.076556
2158
     N    2    1.077916    1   30.025327
2159
Geometry   9/ 10 for iteration  17
2160
     C
2161
     H    2    2.262471
2162
     N    2    1.079696    1   14.883452
2163
Geometry  10/ 10 for iteration  17
2164
     C
2165
     H    2    2.340698
2166
     N    2    1.091893    1   -0.003718
2167
Geometry   2/ 10 for iteration  18
2168
     C
2169
     H    2    1.252065
2170
     N    2    1.151196    1  143.934345
2171
Geometry   3/ 10 for iteration  18
2172
     C
2173
     H    2    1.212641
2174
     N    2    1.112472    1  119.896302
2175
Geometry   4/ 10 for iteration  18
2176
     C
2177
     H    2    1.203313
2178
     N    2    1.114295    1   95.287340
2179
Geometry   5/ 10 for iteration  18
2180
     C
2181
     H    2    1.202344
2182
     N    2    1.167164    1   75.313040
2183
Geometry   6/ 10 for iteration  18
2184
     C
2185
     H    2    1.522802
2186
     N    2    1.190850    1   56.419078
2187
Geometry   7/ 10 for iteration  18
2188
     C
2189
     H    2    1.821787
2190
     N    2    1.106647    1   44.408192
2191
Geometry   8/ 10 for iteration  18
2192
     C
2193
     H    2    2.076636
2194
     N    2    1.078325    1   30.028481
2195
Geometry   9/ 10 for iteration  18
2196
     C
2197
     H    2    2.262554
2198
     N    2    1.079640    1   14.885611
2199
 E=  -423.98194152937123     
2200
 Gradcart=
2201
       0.04027388      0.10249252      0.00000000
2202
       0.01481139     -0.06042710      0.00000000
2203
      -0.05073745     -0.04285103      0.00000000
2204
 E=  -425.29299954783744     
2205
 Gradcart=
2206
       0.12542508      0.20005347      0.00000000
2207
       0.00051768     -0.13138032      0.00000000
2208
      -0.12434662     -0.06955291      0.00000000
2209
 E=  -427.52219828652005     
2210
 Gradcart=
2211
       0.22989038      0.22388884      0.00000000
2212
      -0.01218628     -0.20185316      0.00000000
2213
      -0.21744870     -0.02211108      0.00000000
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 E=  -429.99536392449596     
2215
 Gradcart=
2216
       0.27279536      0.15617538      0.00000000
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      -0.09080591     -0.17697031      0.00000000
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      -0.18240082      0.02120872      0.00000000
2219
 E=  -431.77438940674870     
2220
 Gradcart=
2221
       0.08577865      0.00111400      0.00000000
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      -0.06464347     -0.02451794      0.00000000
2223
      -0.02082976      0.02329391      0.00000000
2224
 E=  -432.50016538996749     
2225
 Gradcart=
2226
       0.07281903     -0.01161697      0.00000000
2227
      -0.05245770     -0.02529584      0.00000000
2228
      -0.02033314      0.03698810      0.00000000
2229
 E=  -433.13656094867832     
2230
 Gradcart=
2231
       0.05941306     -0.01487419      0.00000000
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      -0.03913982     -0.02212766      0.00000000
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      -0.01927654      0.03664414      0.00000000
2234
 E=  -433.59963839267084     
2235
 Gradcart=
2236
       0.02802186     -0.01629681      0.00000000
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      -0.01776893     -0.01674735      0.00000000
2238
      -0.01046449      0.03299183      0.00000000
2239
Geometry   1/ 10 for iteration  18
2240
     C
2241
     H    2    1.257058
2242
     N    2    1.155694    1  179.999598
2243
Geometry   2/ 10 for iteration  18
2244
     C
2245
     H    2    1.251816
2246
     N    2    1.150980    1  143.700186
2247
Geometry   3/ 10 for iteration  18
2248
     C
2249
     H    2    1.212677
2250
     N    2    1.112531    1  119.943257
2251
Geometry   4/ 10 for iteration  18
2252
     C
2253
     H    2    1.205862
2254
     N    2    1.112226    1   96.802997
2255
Geometry   5/ 10 for iteration  18
2256
     C
2257
     H    2    1.198933
2258
     N    2    1.165851    1   75.745122
2259
Geometry   6/ 10 for iteration  18
2260
     C
2261
     H    2    1.524230
2262
     N    2    1.190680    1   56.358305
2263
Geometry   7/ 10 for iteration  18
2264
     C
2265
     H    2    1.815350
2266
     N    2    1.108434    1   44.697768
2267
Geometry   8/ 10 for iteration  18
2268
     C
2269
     H    2    2.072917
2270
     N    2    1.078389    1   30.274337
2271
Geometry   9/ 10 for iteration  18
2272
     C
2273
     H    2    2.261537
2274
     N    2    1.079580    1   15.005389
2275
Geometry  10/ 10 for iteration  18
2276
     C
2277
     H    2    2.340698
2278
     N    2    1.091893    1   -0.003718
2279
Geometry   2/ 10 for iteration  19
2280
     C
2281
     H    2    1.241565
2282
     N    2    1.138177    1  143.775647
2283
Geometry   3/ 10 for iteration  19
2284
     C
2285
     H    2    1.219700
2286
     N    2    1.119602    1  119.896228
2287
Geometry   4/ 10 for iteration  19
2288
     C
2289
     H    2    1.215518
2290
     N    2    1.121971    1   96.796995
2291
Geometry   5/ 10 for iteration  19
2292
     C
2293
     H    2    1.203015
2294
     N    2    1.156724    1   75.755551
2295
Geometry   6/ 10 for iteration  19
2296
     C
2297
     H    2    1.527245
2298
     N    2    1.181282    1   56.678050
2299
Geometry   7/ 10 for iteration  19
2300
     C
2301
     H    2    1.815370
2302
     N    2    1.115590    1   44.550444
2303
Geometry   8/ 10 for iteration  19
2304
     C
2305
     H    2    2.072745
2306
     N    2    1.077838    1   30.266247
2307
Geometry   9/ 10 for iteration  19
2308
     C
2309
     H    2    2.261453
2310
     N    2    1.079622    1   15.003113
2311
 E=  -423.97465569363220     
2312
 Gradcart=
2313
       0.03742303      0.11216184      0.00000000
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       0.00582526     -0.06064921      0.00000000
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      -0.03985550     -0.05168965      0.00000000
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 E=  -425.41502217169995     
2317
 Gradcart=
2318
       0.12791874      0.19371255      0.00000000
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       0.00734658     -0.13489420      0.00000000
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      -0.13539012     -0.05873107      0.00000000
2321
 E=  -427.63022558844477     
2322
 Gradcart=
2323
       0.22460981      0.20843391      0.00000000
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      -0.00408572     -0.20352295      0.00000000
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      -0.22040943     -0.00482184      0.00000000
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 E=  -429.98737327718652     
2327
 Gradcart=
2328
       0.27513640      0.16231275      0.00000000
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      -0.09133789     -0.17474540      0.00000000
2330
      -0.18410566      0.01294154      0.00000000
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 E=  -431.77830459718774     
2332
 Gradcart=
2333
       0.09067622      0.00523397      0.00000000
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      -0.05796416     -0.03392837      0.00000000
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      -0.03273058      0.02878127      0.00000000
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 E=  -432.51937830922878     
2337
 Gradcart=
2338
       0.06610346     -0.01734893      0.00000000
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      -0.06023770     -0.01893864      0.00000000
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      -0.00608610      0.03688003      0.00000000
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 E=  -433.14806021232636     
2342
 Gradcart=
2343
       0.05964292     -0.01457906      0.00000000
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      -0.03831396     -0.02227553      0.00000000
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      -0.02034295      0.03657652      0.00000000
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 E=  -433.60288871445101     
2347
 Gradcart=
2348
       0.02757602     -0.01626704      0.00000000
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      -0.01833879     -0.01648265      0.00000000
2350
      -0.00942186      0.03271540      0.00000000
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Geometry   1/ 10 for iteration  19
2352
     C
2353
     H    2    1.257058
2354
     N    2    1.155694    1  179.999598
2355
Geometry   2/ 10 for iteration  19
2356
     C
2357
     H    2    1.241817
2358
     N    2    1.138376    1  144.073041
2359
Geometry   3/ 10 for iteration  19
2360
     C
2361
     H    2    1.219867
2362
     N    2    1.118821    1  118.328568
2363
Geometry   4/ 10 for iteration  19
2364
     C
2365
     H    2    1.213182
2366
     N    2    1.122818    1   95.861355
2367
Geometry   5/ 10 for iteration  19
2368
     C
2369
     H    2    1.202387
2370
     N    2    1.156540    1   75.838340
2371
Geometry   6/ 10 for iteration  19
2372
     C
2373
     H    2    1.528661
2374
     N    2    1.181180    1   56.617418
2375
Geometry   7/ 10 for iteration  19
2376
     C
2377
     H    2    1.823217
2378
     N    2    1.113578    1   44.182230
2379
Geometry   8/ 10 for iteration  19
2380
     C
2381
     H    2    2.077476
2382
     N    2    1.077596    1   29.959616
2383
Geometry   9/ 10 for iteration  19
2384
     C
2385
     H    2    2.262725
2386
     N    2    1.079726    1   14.851793
2387
Geometry  10/ 10 for iteration  19
2388
     C
2389
     H    2    2.340698
2390
     N    2    1.091893    1   -0.003718
2391
Geometry   2/ 10 for iteration  20
2392
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Geometry   3/ 10 for iteration  20
2396
     C
2397
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Geometry   4/ 10 for iteration  20
2400
     C
2401
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Geometry   5/ 10 for iteration  20
2404
     C
2405
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Geometry   6/ 10 for iteration  20
2408
     C
2409
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Geometry   7/ 10 for iteration  20
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     C
2413
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Geometry   8/ 10 for iteration  20
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     C
2417
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Geometry   9/ 10 for iteration  20
2420
     C
2421
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Geometry   1/ 10 for iteration  20
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     C
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Geometry   2/ 10 for iteration  20
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     C
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Geometry   3/ 10 for iteration  20
2472
     C
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Geometry   4/ 10 for iteration  20
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     C
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Geometry   5/ 10 for iteration  20
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     C
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Geometry   6/ 10 for iteration  20
2484
     C
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Geometry   7/ 10 for iteration  20
2488
     C
2489
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Geometry   8/ 10 for iteration  20
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     C
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Geometry   9/ 10 for iteration  20
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     C
2497
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Geometry  10/ 10 for iteration  20
2500
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2501
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Geometry   2/ 10 for iteration  21
2504
     C
2505
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Geometry   3/ 10 for iteration  21
2508
     C
2509
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Geometry   4/ 10 for iteration  21
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     C
2513
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Geometry   5/ 10 for iteration  21
2516
     C
2517
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Geometry   6/ 10 for iteration  21
2520
     C
2521
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Geometry   7/ 10 for iteration  21
2524
     C
2525
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Geometry   8/ 10 for iteration  21
2528
     C
2529
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Geometry   9/ 10 for iteration  21
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     C
2533
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Geometry   1/ 10 for iteration  21
2576
     C
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Geometry   2/ 10 for iteration  21
2580
     C
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Geometry   3/ 10 for iteration  21
2584
     C
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Geometry   4/ 10 for iteration  21
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     C
2589
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Geometry   5/ 10 for iteration  21
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     C
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Geometry   6/ 10 for iteration  21
2596
     C
2597
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Geometry   7/ 10 for iteration  21
2600
     C
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Geometry   8/ 10 for iteration  21
2604
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2605
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Geometry   9/ 10 for iteration  21
2608
     C
2609
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Geometry  10/ 10 for iteration  21
2612
     C
2613
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Geometry   2/ 10 for iteration  22
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     C
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Geometry   3/ 10 for iteration  22
2620
     C
2621
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Geometry   4/ 10 for iteration  22
2624
     C
2625
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Geometry   5/ 10 for iteration  22
2628
     C
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Geometry   6/ 10 for iteration  22
2632
     C
2633
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Geometry   7/ 10 for iteration  22
2636
     C
2637
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Geometry   8/ 10 for iteration  22
2640
     C
2641
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Geometry   9/ 10 for iteration  22
2644
     C
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Geometry   1/ 10 for iteration  22
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     C
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Geometry   2/ 10 for iteration  22
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     C
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Geometry   3/ 10 for iteration  22
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     C
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Geometry   4/ 10 for iteration  22
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     C
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Geometry   5/ 10 for iteration  22
2704
     C
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Geometry   6/ 10 for iteration  22
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     C
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Geometry   7/ 10 for iteration  22
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     C
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Geometry   8/ 10 for iteration  22
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     C
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Geometry   9/ 10 for iteration  22
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     C
2721
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Geometry  10/ 10 for iteration  22
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     C
2725
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Geometry   2/ 10 for iteration  23
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     C
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Geometry   3/ 10 for iteration  23
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     C
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Geometry   4/ 10 for iteration  23
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     C
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Geometry   5/ 10 for iteration  23
2740
     C
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Geometry   6/ 10 for iteration  23
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     C
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Geometry   7/ 10 for iteration  23
2748
     C
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Geometry   8/ 10 for iteration  23
2752
     C
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Geometry   9/ 10 for iteration  23
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     C
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Geometry   1/ 10 for iteration  23
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     C
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Geometry   2/ 10 for iteration  23
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     C
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Geometry   3/ 10 for iteration  23
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     C
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Geometry   4/ 10 for iteration  23
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     C
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Geometry   5/ 10 for iteration  23
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     C
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Geometry   6/ 10 for iteration  23
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     C
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Geometry   7/ 10 for iteration  23
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     C
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Geometry   8/ 10 for iteration  23
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     C
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Geometry   9/ 10 for iteration  23
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     C
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Geometry  10/ 10 for iteration  23
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     C
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Geometry   2/ 10 for iteration  24
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     C
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Geometry   3/ 10 for iteration  24
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     C
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Geometry   4/ 10 for iteration  24
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     C
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Geometry   5/ 10 for iteration  24
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     C
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Geometry   6/ 10 for iteration  24
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     C
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Geometry   7/ 10 for iteration  24
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     C
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Geometry   8/ 10 for iteration  24
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     C
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Geometry   9/ 10 for iteration  24
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     C
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Geometry   1/ 10 for iteration  24
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Geometry   2/ 10 for iteration  24
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Geometry   3/ 10 for iteration  24
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Geometry   4/ 10 for iteration  24
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Geometry   5/ 10 for iteration  24
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Geometry   6/ 10 for iteration  24
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Geometry   7/ 10 for iteration  24
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Geometry   8/ 10 for iteration  24
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Geometry   9/ 10 for iteration  24
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Geometry  10/ 10 for iteration  24
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Geometry   2/ 10 for iteration  25
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Geometry   3/ 10 for iteration  25
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Geometry   4/ 10 for iteration  25
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Geometry   5/ 10 for iteration  25
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     C
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Geometry   6/ 10 for iteration  25
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Geometry   7/ 10 for iteration  25
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     C
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Geometry   8/ 10 for iteration  25
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Geometry   9/ 10 for iteration  25
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Geometry   1/ 10 for iteration  25
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Geometry   2/ 10 for iteration  25
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Geometry   3/ 10 for iteration  25
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Geometry   4/ 10 for iteration  25
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Geometry   5/ 10 for iteration  25
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Geometry   6/ 10 for iteration  25
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     C
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Geometry   7/ 10 for iteration  25
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Geometry   8/ 10 for iteration  25
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     C
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Geometry   9/ 10 for iteration  25
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Geometry  10/ 10 for iteration  25
3060
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Geometry   2/ 10 for iteration  26
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Geometry   3/ 10 for iteration  26
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Geometry   4/ 10 for iteration  26
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Geometry   5/ 10 for iteration  26
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Geometry   6/ 10 for iteration  26
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3081
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Geometry   7/ 10 for iteration  26
3084
     C
3085
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Geometry   8/ 10 for iteration  26
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     C
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Geometry   9/ 10 for iteration  26
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     C
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Geometry   1/ 10 for iteration  26
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Geometry   2/ 10 for iteration  26
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Geometry   3/ 10 for iteration  26
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Geometry   4/ 10 for iteration  26
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Geometry   5/ 10 for iteration  26
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Geometry   6/ 10 for iteration  26
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Geometry   7/ 10 for iteration  26
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Geometry   8/ 10 for iteration  26
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Geometry   9/ 10 for iteration  26
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Geometry  10/ 10 for iteration  26
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Geometry   2/ 10 for iteration  27
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Geometry   3/ 10 for iteration  27
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Geometry   4/ 10 for iteration  27
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Geometry   5/ 10 for iteration  27
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     C
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Geometry   6/ 10 for iteration  27
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Geometry   7/ 10 for iteration  27
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     C
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Geometry   8/ 10 for iteration  27
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     C
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Geometry   9/ 10 for iteration  27
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     C
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Geometry   1/ 10 for iteration  27
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Geometry   2/ 10 for iteration  27
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Geometry   3/ 10 for iteration  27
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Geometry   4/ 10 for iteration  27
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Geometry   5/ 10 for iteration  27
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Geometry   6/ 10 for iteration  27
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Geometry   7/ 10 for iteration  27
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Geometry   8/ 10 for iteration  27
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Geometry   9/ 10 for iteration  27
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     C
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Geometry  10/ 10 for iteration  27
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     C
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Geometry   2/ 10 for iteration  28
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     C
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Geometry   3/ 10 for iteration  28
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     C
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Geometry   4/ 10 for iteration  28
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     C
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Geometry   5/ 10 for iteration  28
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     C
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Geometry   6/ 10 for iteration  28
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     C
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Geometry   7/ 10 for iteration  28
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Geometry   8/ 10 for iteration  28
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     C
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Geometry   9/ 10 for iteration  28
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     C
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Geometry   1/ 10 for iteration  28
3360
     C
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Geometry   2/ 10 for iteration  28
3364
     C
3365
     H    2    1.245349
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Geometry   3/ 10 for iteration  28
3368
     C
3369
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Geometry   4/ 10 for iteration  28
3372
     C
3373
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Geometry   5/ 10 for iteration  28
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     C
3377
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Geometry   6/ 10 for iteration  28
3380
     C
3381
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Geometry   7/ 10 for iteration  28
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     C
3385
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Geometry   8/ 10 for iteration  28
3388
     C
3389
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Geometry   9/ 10 for iteration  28
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     C
3393
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Geometry  10/ 10 for iteration  28
3396
     C
3397
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Geometry   2/ 10 for iteration  29
3400
     C
3401
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Geometry   3/ 10 for iteration  29
3404
     C
3405
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Geometry   4/ 10 for iteration  29
3408
     C
3409
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Geometry   5/ 10 for iteration  29
3412
     C
3413
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Geometry   6/ 10 for iteration  29
3416
     C
3417
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Geometry   7/ 10 for iteration  29
3420
     C
3421
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Geometry   8/ 10 for iteration  29
3424
     C
3425
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Geometry   9/ 10 for iteration  29
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     C
3429
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 Gradcart=
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 Gradcart=
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 Gradcart=
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 Gradcart=
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Geometry   1/ 10 for iteration  29
3472
     C
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     N    2    1.155694    1  179.999598
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Geometry   2/ 10 for iteration  29
3476
     C
3477
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Geometry   3/ 10 for iteration  29
3480
     C
3481
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Geometry   4/ 10 for iteration  29
3484
     C
3485
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Geometry   5/ 10 for iteration  29
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     C
3489
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Geometry   6/ 10 for iteration  29
3492
     C
3493
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Geometry   7/ 10 for iteration  29
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     C
3497
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Geometry   8/ 10 for iteration  29
3500
     C
3501
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Geometry   9/ 10 for iteration  29
3504
     C
3505
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Geometry  10/ 10 for iteration  29
3508
     C
3509
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     N    2    1.091893    1   -0.003718
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Geometry   2/ 10 for iteration  30
3512
     C
3513
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Geometry   3/ 10 for iteration  30
3516
     C
3517
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Geometry   4/ 10 for iteration  30
3520
     C
3521
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Geometry   5/ 10 for iteration  30
3524
     C
3525
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Geometry   6/ 10 for iteration  30
3528
     C
3529
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Geometry   7/ 10 for iteration  30
3532
     C
3533
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Geometry   8/ 10 for iteration  30
3536
     C
3537
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Geometry   9/ 10 for iteration  30
3540
     C
3541
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 Gradcart=
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 Gradcart=
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 Gradcart=
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3569
 Gradcart=
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 Gradcart=
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Geometry   1/ 10 for iteration  30
3584
     C
3585
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Geometry   2/ 10 for iteration  30
3588
     C
3589
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Geometry   3/ 10 for iteration  30
3592
     C
3593
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Geometry   4/ 10 for iteration  30
3596
     C
3597
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Geometry   5/ 10 for iteration  30
3600
     C
3601
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Geometry   6/ 10 for iteration  30
3604
     C
3605
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Geometry   7/ 10 for iteration  30
3608
     C
3609
     H    2    1.825934
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     N    2    1.103688    1   44.281522
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Geometry   8/ 10 for iteration  30
3612
     C
3613
     H    2    2.078518
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     N    2    1.078430    1   29.906562
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Geometry   9/ 10 for iteration  30
3616
     C
3617
     H    2    2.263118
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     N    2    1.079677    1   14.819886
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Geometry  10/ 10 for iteration  30
3620
     C
3621
     H    2    2.340698
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     N    2    1.091893    1   -0.003718
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Geometry   2/ 10 for iteration  31
3624
     C
3625
     H    2    1.242034
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     N    2    1.144905    1  144.130627
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Geometry   3/ 10 for iteration  31
3628
     C
3629
     H    2    1.212784
3630
     N    2    1.121186    1  119.251494
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Geometry   4/ 10 for iteration  31
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     C
3633
     H    2    1.216040
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     N    2    1.108870    1   95.484691
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Geometry   5/ 10 for iteration  31
3636
     C
3637
     H    2    1.201925
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     N    2    1.162582    1   75.393053
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Geometry   6/ 10 for iteration  31
3640
     C
3641
     H    2    1.528184
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     N    2    1.188058    1   56.287734
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Geometry   7/ 10 for iteration  31
3644
     C
3645
     H    2    1.825513
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     N    2    1.112291    1   44.104143
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Geometry   8/ 10 for iteration  31
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     C
3649
     H    2    2.078320
3650
     N    2    1.077630    1   29.897441
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Geometry   9/ 10 for iteration  31
3652
     C
3653
     H    2    2.263165
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     N    2    1.079784    1   14.821338
3655
 Exiting Path, IOpt=          31