## root / examples / Siesta / HCN_zmat / Test / HCN_zmat.out @ 8

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1 |
Opt'n Path v1.49 (c) PFL/PD 2007-2013 |
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2 |
NAT = 3 |

3 |
NGEOMI = 3 |

4 |
NGEOMF = 10 |

5 |
MAXCYC = 31 |

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PATHNAME = Path |

7 |
Working in MW coordinates |

8 |
Prog=SIESTA |

9 |
E= -422.91942247634114 |

10 |
Gradcart= |

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0.21626146 -0.00000000 0.00000000 |

12 |
-0.21774813 -0.00000000 0.00000000 |

13 |
0.00079403 -0.00000000 0.00000000 |

14 |
E= -423.72098800214616 |

15 |
Gradcart= |

16 |
0.23804639 0.12585732 0.00000000 |

17 |
-0.17529339 -0.08012070 0.00000000 |

18 |
-0.06334326 -0.04573772 0.00000000 |

19 |
E= -425.49037494904883 |

20 |
Gradcart= |

21 |
0.30140395 0.18992865 0.00000000 |

22 |
-0.14402137 -0.16383521 0.00000000 |

23 |
-0.15898718 -0.02505770 0.00000000 |

24 |
E= -427.78335610098895 |

25 |
Gradcart= |

26 |
0.36036261 0.21017506 0.00000000 |

27 |
-0.14975579 -0.22150039 0.00000000 |

28 |
-0.21037486 0.01078299 0.00000000 |

29 |
E= -430.64381664481169 |

30 |
Gradcart= |

31 |
0.18295058 0.10413295 0.00000000 |

32 |
-0.00155495 -0.16770761 0.00000000 |

33 |
-0.18151455 0.06355581 0.00000000 |

34 |
E= -431.80410735937414 |

35 |
Gradcart= |

36 |
0.09542636 -0.00216285 0.00000000 |

37 |
-0.16349062 0.07064420 0.00000000 |

38 |
0.06787654 -0.06789562 0.00000000 |

39 |
E= -430.30758196735002 |

40 |
Gradcart= |

41 |
0.02927874 -0.07007868 0.00000000 |

42 |
-0.80168673 0.58874104 0.00000000 |

43 |
0.77242442 -0.51916045 0.00000000 |

44 |
E= -426.43423388654918 |

45 |
Gradcart= |

46 |
-0.03967363 -0.08963572 0.00000000 |

47 |
-1.97227221 1.01308251 0.00000000 |

48 |
2.01171263 -0.92338222 0.00000000 |

49 |
E= -426.04071877412474 |

50 |
Gradcart= |

51 |
-0.09232749 -0.05805453 0.00000000 |

52 |
-2.40274895 0.55454308 0.00000000 |

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2.49635052 -0.49632608 0.00000000 |

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E= -430.71015231874827 |

55 |
Gradcart= |

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-0.10024963 0.00000070 0.00000000 |

57 |
-1.28142495 0.00001871 0.00000000 |

58 |
1.38223129 -0.00001937 0.00000000 |

59 |
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 |

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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 |

96 |
GeomCart= |

97 |
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 |

98 |
E= -423.03108400048734 |

99 |
Gradcart= |

100 |
0.18333758 0.00000000 0.00000000 |

101 |
-0.18758698 0.00000000 0.00000000 |

102 |
0.00035150 0.00000000 0.00000000 |

103 |
GeomTmp= |

104 |
1.102 1.157 2.489 |

105 |
GeomCart= |

106 |
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 |

107 |
E= -423.79226681907488 |

108 |
Gradcart= |

109 |
0.20470854 0.12309341 0.00000000 |

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-0.14650841 -0.07626973 0.00000000 |

111 |
-0.06011426 -0.04630589 0.00000000 |

112 |
GeomTmp= |

113 |
1.110 1.154 2.008 |

114 |
GeomCart= |

115 |
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 |

116 |
E= -425.51404894654240 |

117 |
Gradcart= |

118 |
0.27030501 0.18925658 0.00000000 |

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-0.11372804 -0.15998384 0.00000000 |

120 |
-0.15533336 -0.02982203 0.00000000 |

121 |
GeomTmp= |

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1.119 1.157 1.620 |

123 |
GeomCart= |

124 |
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 |

125 |
E= -427.82366460814831 |

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Gradcart= |

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0.33182902 0.20479652 0.00000000 |

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-0.11833482 -0.21989014 0.00000000 |

129 |
-0.21360430 0.01477938 0.00000000 |

130 |
GeomTmp= |

131 |
1.312 1.160 1.235 |

132 |
GeomCart= |

133 |
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 |

134 |
E= -430.65429407794653 |

135 |
Gradcart= |

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0.19505414 0.11032775 0.00000000 |

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-0.02240151 -0.15859959 0.00000000 |

138 |
-0.17274097 0.04851401 0.00000000 |

139 |
GeomTmp= |

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1.570 1.161 0.934 |

141 |
GeomCart= |

142 |
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 |

143 |
E= -431.88897689385692 |

144 |
Gradcart= |

145 |
0.09035475 -0.00250516 0.00000000 |

146 |
-0.11394732 0.02178497 0.00000000 |

147 |
0.02361388 -0.01910393 0.00000000 |

148 |
GeomTmp= |

149 |
1.755 1.151 0.667 |

150 |
GeomCart= |

151 |
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 |

152 |
E= -430.89386336804068 |

153 |
Gradcart= |

154 |
0.03425341 -0.06493532 0.00000000 |

155 |
-0.67796517 0.46843270 0.00000000 |

156 |
0.64363543 -0.40387078 0.00000000 |

157 |
GeomTmp= |

158 |
1.918 1.147 0.429 |

159 |
GeomCart= |

160 |
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 |

161 |
E= -427.92531554258869 |

162 |
Gradcart= |

163 |
-0.02683131 -0.08319110 0.00000000 |

164 |
-1.65677097 0.81757772 0.00000000 |

165 |
1.68346987 -0.73420652 0.00000000 |

166 |
GeomTmp= |

167 |
2.075 1.146 0.204 |

168 |
GeomCart= |

169 |
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 |

170 |
E= -427.85242568141780 |

171 |
Gradcart= |

172 |
-0.07659437 -0.05363597 0.00000000 |

173 |
-1.97283432 0.43485738 0.00000000 |

174 |
2.05000097 -0.38103281 0.00000000 |

175 |
GeomTmp= |

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2.214 1.146 -0.000 |

177 |
GeomCart= |

178 |
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 |

179 |
E= -431.62679404769892 |

180 |
Gradcart= |

181 |
-0.08312120 -0.00000022 0.00000000 |

182 |
-1.01657867 0.00000735 0.00000000 |

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1.09913328 -0.00000720 0.00000000 |

184 |
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 |

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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 |

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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 |

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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 |

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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 |

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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 |

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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 |

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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 |

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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 |

227 |
Geometry 2/ 10 for iteration 2 |

228 |
C |

229 |
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 |

232 |
C |

233 |
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 |

237 |
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 |

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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 |

244 |
C |

245 |
H 2 1.588399 |

246 |
N 2 1.160859 1 54.232274 |

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Geometry 7/ 10 for iteration 2 |

248 |
C |

249 |
H 2 1.769934 |

250 |
N 2 1.139409 1 38.835730 |

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Geometry 8/ 10 for iteration 2 |

252 |
C |

253 |
H 2 1.923156 |

254 |
N 2 1.125828 1 24.804933 |

255 |
Geometry 9/ 10 for iteration 2 |

256 |
C |

257 |
H 2 2.092714 |

258 |
N 2 1.152025 1 12.349204 |

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E= -423.13189308673748 |

260 |
Gradcart= |

261 |
0.15249030 0.00000000 0.00000000 |

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-0.14508693 0.00000000 0.00000000 |

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-0.00167626 0.00000000 0.00000000 |

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E= -423.87748211003583 |

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Gradcart= |

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0.17136503 0.12363185 0.00000000 |

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-0.11490014 -0.07476105 0.00000000 |

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-0.05772530 -0.04830594 0.00000000 |

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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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-0.09351326 -0.15473072 0.00000000 |

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E= -427.74895334331336 |

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Gradcart= |

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0.31457950 0.21658602 0.00000000 |

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E= -430.63938212027784 |

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Gradcart= |

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0.19986271 0.10856749 0.00000000 |

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-0.03453965 -0.15623837 0.00000000 |

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E= -431.93438842137539 |

285 |
Gradcart= |

286 |
0.08588224 -0.00195977 0.00000000 |

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-0.06614704 -0.02302168 0.00000000 |

288 |
-0.01985699 0.02455755 0.00000000 |

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E= -431.44198628998151 |

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Gradcart= |

291 |
0.04280793 -0.05675958 0.00000000 |

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-0.54279657 0.34732456 0.00000000 |

293 |
0.49992577 -0.29062816 0.00000000 |

294 |
E= -428.98585134341954 |

295 |
Gradcart= |

296 |
-0.00478939 -0.07353401 0.00000000 |

297 |
-1.42638900 0.67260927 0.00000000 |

298 |
1.43133369 -0.59891055 0.00000000 |

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E= -428.85832960599191 |

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Gradcart= |

301 |
-0.07976435 -0.05280935 0.00000000 |

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-1.71442494 0.37167361 0.00000000 |

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1.79411447 -0.31876004 0.00000000 |

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E= -432.38965808279590 |

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Gradcart= |

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-0.05904392 -0.00002793 0.00000000 |

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-0.77456878 0.00008948 0.00000000 |

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0.83293711 -0.00006751 0.00000000 |

309 |
Geometry 1/ 10 for iteration 2 |

310 |
C |

311 |
H 2 1.110896 |

312 |
N 2 1.162341 1 180.000000 |

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Geometry 2/ 10 for iteration 2 |

314 |
C |

315 |
H 2 1.123161 |

316 |
N 2 1.152348 1 142.404915 |

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Geometry 3/ 10 for iteration 2 |

318 |
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 |

326 |
C |

327 |
H 2 1.292783 |

328 |
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 |

332 |
N 2 1.160773 1 54.170692 |

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Geometry 7/ 10 for iteration 2 |

334 |
C |

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H 2 1.768845 |

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N 2 1.139538 1 38.928110 |

337 |
Geometry 8/ 10 for iteration 2 |

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C |

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H 2 1.920705 |

340 |
N 2 1.126045 1 25.029423 |

341 |
Geometry 9/ 10 for iteration 2 |

342 |
C |

343 |
H 2 2.098783 |

344 |
N 2 1.150850 1 11.781510 |

345 |
Geometry 10/ 10 for iteration 2 |

346 |
C |

347 |
H 2 2.224648 |

348 |
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 |

352 |
Geometry 2/ 10 for iteration 3 |

353 |
C |

354 |
H 2 1.146458 |

355 |
N 2 1.145806 1 142.424064 |

356 |
Geometry 3/ 10 for iteration 3 |

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C |

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H 2 1.142844 |

359 |
N 2 1.133942 1 116.139879 |

360 |
Geometry 4/ 10 for iteration 3 |

361 |
C |

362 |
H 2 1.148869 |

363 |
N 2 1.133029 1 93.899126 |

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Geometry 5/ 10 for iteration 3 |

365 |
C |

366 |
H 2 1.277447 |

367 |
N 2 1.178244 1 70.449715 |

368 |
Geometry 6/ 10 for iteration 3 |

369 |
C |

370 |
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 |

374 |
H 2 1.784750 |

375 |
N 2 1.125673 1 39.607132 |

376 |
Geometry 8/ 10 for iteration 3 |

377 |
C |

378 |
H 2 1.927741 |

379 |
N 2 1.103590 1 25.353041 |

380 |
Geometry 9/ 10 for iteration 3 |

381 |
C |

382 |
H 2 2.119305 |

383 |
N 2 1.155244 1 12.471870 |

384 |
E= -423.20997922579227 |

385 |
Gradcart= |

386 |
0.11329102 0.00000000 0.00000000 |

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-0.11383567 0.00000000 0.00000000 |

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0.00719941 0.00000004 0.00000000 |

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E= -423.95001266534859 |

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Gradcart= |

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0.13753210 0.12534287 0.00000000 |

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-0.08517116 -0.07271797 0.00000000 |

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-0.05381806 -0.05224011 0.00000000 |

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E= -425.55179629145402 |

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Gradcart= |

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0.22050388 0.20011965 0.00000000 |

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-0.07163645 -0.15323872 0.00000000 |

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-0.14819485 -0.04770186 0.00000000 |

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E= -427.80627148068004 |

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Gradcart= |

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0.29593857 0.21809514 0.00000000 |

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E= -430.60343395732622 |

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Gradcart= |

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0.20870019 0.11180589 0.00000000 |

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E= -431.92000643108048 |

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Gradcart= |

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0.08388616 0.00147344 0.00000000 |

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E= -431.90876768143613 |

415 |
Gradcart= |

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0.05448557 -0.04525297 0.00000000 |

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-0.40378236 0.23178379 0.00000000 |

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E= -430.02339529379628 |

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Gradcart= |

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0.02128464 -0.06104889 0.00000000 |

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-1.18434218 0.52961175 0.00000000 |

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1.16292660 -0.46840095 0.00000000 |

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E= -429.91965642404278 |

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Gradcart= |

426 |
-0.07935196 -0.05118498 0.00000000 |

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-1.43158935 0.30207663 0.00000000 |

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1.51136083 -0.25075451 0.00000000 |

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E= -433.01042747996519 |

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Gradcart= |

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-0.03677555 -0.00053830 0.00000000 |

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-0.53691850 0.00126585 0.00000000 |

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0.57332554 -0.00066853 0.00000000 |

434 |
Geometry 1/ 10 for iteration 3 |

435 |
C |

436 |
H 2 1.133111 |

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N 2 1.152742 1 180.000000 |

438 |
Geometry 2/ 10 for iteration 3 |

439 |
C |

440 |
H 2 1.146429 |

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N 2 1.145711 1 142.213790 |

442 |
Geometry 3/ 10 for iteration 3 |

443 |
C |

444 |
H 2 1.142941 |

445 |
N 2 1.133928 1 115.784026 |

446 |
Geometry 4/ 10 for iteration 3 |

447 |
C |

448 |
H 2 1.149640 |

449 |
N 2 1.133300 1 93.758429 |

450 |
Geometry 5/ 10 for iteration 3 |

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C |

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H 2 1.274619 |

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N 2 1.177250 1 70.965604 |

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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 |

459 |
C |

460 |
H 2 1.780532 |

461 |
N 2 1.126466 1 39.975375 |

462 |
Geometry 8/ 10 for iteration 3 |

463 |
C |

464 |
H 2 1.925454 |

465 |
N 2 1.103943 1 25.581104 |

466 |
Geometry 9/ 10 for iteration 3 |

467 |
C |

468 |
H 2 2.124989 |

469 |
N 2 1.153202 1 11.906577 |

470 |
Geometry 10/ 10 for iteration 3 |

471 |
C |

472 |
H 2 2.242866 |

473 |
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 |

477 |
Geometry 2/ 10 for iteration 4 |

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C |

479 |
H 2 1.173028 |

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N 2 1.144663 1 142.203339 |

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Geometry 3/ 10 for iteration 4 |

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C |

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H 2 1.160043 |

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N 2 1.124859 1 115.800456 |

485 |
Geometry 4/ 10 for iteration 4 |

486 |
C |

487 |
H 2 1.150627 |

488 |
N 2 1.114051 1 93.654336 |

489 |
Geometry 5/ 10 for iteration 4 |

490 |
C |

491 |
H 2 1.262538 |

492 |
N 2 1.174041 1 70.727838 |

493 |
Geometry 6/ 10 for iteration 4 |

494 |
C |

495 |
H 2 1.593629 |

496 |
N 2 1.148791 1 54.454161 |

497 |
Geometry 7/ 10 for iteration 4 |

498 |
C |

499 |
H 2 1.797392 |

500 |
N 2 1.110511 1 40.722046 |

501 |
Geometry 8/ 10 for iteration 4 |

502 |
C |

503 |
H 2 1.932906 |

504 |
N 2 1.079222 1 25.952246 |

505 |
Geometry 9/ 10 for iteration 4 |

506 |
C |

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H 2 2.148140 |

508 |
N 2 1.154436 1 12.656093 |

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Geometry 1/ 10 for iteration 4 |

560 |
C |

561 |
H 2 1.158773 |

562 |
N 2 1.159821 1 179.999998 |

563 |
Geometry 2/ 10 for iteration 4 |

564 |
C |

565 |
H 2 1.172629 |

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N 2 1.145087 1 143.261645 |

567 |
Geometry 3/ 10 for iteration 4 |

568 |
C |

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H 2 1.161004 |

570 |
N 2 1.126324 1 117.754269 |

571 |
Geometry 4/ 10 for iteration 4 |

572 |
C |

573 |
H 2 1.151757 |

574 |
N 2 1.115348 1 96.311873 |

575 |
Geometry 5/ 10 for iteration 4 |

576 |
C |

577 |
H 2 1.250004 |

578 |
N 2 1.167322 1 73.295605 |

579 |
Geometry 6/ 10 for iteration 4 |

580 |
C |

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H 2 1.547276 |

582 |
N 2 1.152326 1 56.732473 |

583 |
Geometry 7/ 10 for iteration 4 |

584 |
C |

585 |
H 2 1.781499 |

586 |
N 2 1.113497 1 41.793152 |

587 |
Geometry 8/ 10 for iteration 4 |

588 |
C |

589 |
H 2 1.920981 |

590 |
N 2 1.081976 1 27.251986 |

591 |
Geometry 9/ 10 for iteration 4 |

592 |
C |

593 |
H 2 2.138670 |

594 |
N 2 1.151127 1 13.241126 |

595 |
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 |

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H 2 1.201602 |

605 |
N 2 1.140912 1 143.303014 |

606 |
Geometry 3/ 10 for iteration 5 |

607 |
C |

608 |
H 2 1.174542 |

609 |
N 2 1.118802 1 117.750935 |

610 |
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 |

618 |
Geometry 6/ 10 for iteration 5 |

619 |
C |

620 |
H 2 1.541751 |

621 |
N 2 1.164676 1 56.300541 |

622 |
Geometry 7/ 10 for iteration 5 |

623 |
C |

624 |
H 2 1.796487 |

625 |
N 2 1.093973 1 42.701948 |

626 |
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 |

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H 2 2.156592 |

633 |
N 2 1.162345 1 14.401842 |

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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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684 |
Geometry 1/ 10 for iteration 5 |

685 |
C |

686 |
H 2 1.186468 |

687 |
N 2 1.150312 1 179.999989 |

688 |
Geometry 2/ 10 for iteration 5 |

689 |
C |

690 |
H 2 1.201655 |

691 |
N 2 1.141116 1 143.618049 |

692 |
Geometry 3/ 10 for iteration 5 |

693 |
C |

694 |
H 2 1.176714 |

695 |
N 2 1.119354 1 118.972987 |

696 |
Geometry 4/ 10 for iteration 5 |

697 |
C |

698 |
H 2 1.152444 |

699 |
N 2 1.129661 1 97.371778 |

700 |
Geometry 5/ 10 for iteration 5 |

701 |
C |

702 |
H 2 1.230609 |

703 |
N 2 1.153275 1 75.620987 |

704 |
Geometry 6/ 10 for iteration 5 |

705 |
C |

706 |
H 2 1.526069 |

707 |
N 2 1.166156 1 57.014851 |

708 |
Geometry 7/ 10 for iteration 5 |

709 |
C |

710 |
H 2 1.778814 |

711 |
N 2 1.102137 1 44.039138 |

712 |
Geometry 8/ 10 for iteration 5 |

713 |
C |

714 |
H 2 1.923671 |

715 |
N 2 1.057612 1 29.224774 |

716 |
Geometry 9/ 10 for iteration 5 |

717 |
C |

718 |
H 2 2.151853 |

719 |
N 2 1.161120 1 14.721192 |

720 |
Geometry 10/ 10 for iteration 5 |

721 |
C |

722 |
H 2 2.260710 |

723 |
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 |

731 |
Geometry 3/ 10 for iteration 6 |

732 |
C |

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H 2 1.187166 |

734 |
N 2 1.112756 1 118.923873 |

735 |
Geometry 4/ 10 for iteration 6 |

736 |
C |

737 |
H 2 1.160453 |

738 |
N 2 1.120214 1 97.352240 |

739 |
Geometry 5/ 10 for iteration 6 |

740 |
C |

741 |
H 2 1.223346 |

742 |
N 2 1.159460 1 75.449197 |

743 |
Geometry 6/ 10 for iteration 6 |

744 |
C |

745 |
H 2 1.523022 |

746 |
N 2 1.177083 1 56.729288 |

747 |
Geometry 7/ 10 for iteration 6 |

748 |
C |

749 |
H 2 1.804157 |

750 |
N 2 1.113453 1 44.975682 |

751 |
Geometry 8/ 10 for iteration 6 |

752 |
C |

753 |
H 2 1.936267 |

754 |
N 2 1.028182 1 29.429408 |

755 |
Geometry 9/ 10 for iteration 6 |

756 |
C |

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H 2 2.174294 |

758 |
N 2 1.169865 1 15.946639 |

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Gradcart= |

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Gradcart= |

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768 |
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Gradcart= |

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Gradcart= |

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Gradcart= |

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Gradcart= |

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809 |
Geometry 1/ 10 for iteration 6 |

810 |
C |

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H 2 1.218537 |

812 |
N 2 1.153328 1 179.999978 |

813 |
Geometry 2/ 10 for iteration 6 |

814 |
C |

815 |
H 2 1.232930 |

816 |
N 2 1.136426 1 143.919147 |

817 |
Geometry 3/ 10 for iteration 6 |

818 |
C |

819 |
H 2 1.190784 |

820 |
N 2 1.113840 1 120.524032 |

821 |
Geometry 4/ 10 for iteration 6 |

822 |
C |

823 |
H 2 1.161054 |

824 |
N 2 1.118421 1 98.791824 |

825 |
Geometry 5/ 10 for iteration 6 |

826 |
C |

827 |
H 2 1.213042 |

828 |
N 2 1.157164 1 76.696224 |

829 |
Geometry 6/ 10 for iteration 6 |

830 |
C |

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H 2 1.499528 |

832 |
N 2 1.177835 1 57.725710 |

833 |
Geometry 7/ 10 for iteration 6 |

834 |
C |

835 |
H 2 1.792999 |

836 |
N 2 1.120513 1 45.739980 |

837 |
Geometry 8/ 10 for iteration 6 |

838 |
C |

839 |
H 2 1.912700 |

840 |
N 2 1.025145 1 31.681629 |

841 |
Geometry 9/ 10 for iteration 6 |

842 |
C |

843 |
H 2 2.165633 |

844 |
N 2 1.166091 1 16.469778 |

845 |
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 |

855 |
N 2 1.142903 1 143.885914 |

856 |
Geometry 3/ 10 for iteration 7 |

857 |
C |

858 |
H 2 1.199279 |

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N 2 1.108643 1 120.471957 |

860 |
Geometry 4/ 10 for iteration 7 |

861 |
C |

862 |
H 2 1.168929 |

863 |
N 2 1.112289 1 98.755879 |

864 |
Geometry 5/ 10 for iteration 7 |

865 |
C |

866 |
H 2 1.204230 |

867 |
N 2 1.160228 1 76.489970 |

868 |
Geometry 6/ 10 for iteration 7 |

869 |
C |

870 |
H 2 1.497411 |

871 |
N 2 1.187110 1 57.549031 |

872 |
Geometry 7/ 10 for iteration 7 |

873 |
C |

874 |
H 2 1.802330 |

875 |
N 2 1.132201 1 45.867396 |

876 |
Geometry 8/ 10 for iteration 7 |

877 |
C |

878 |
H 2 1.942956 |

879 |
N 2 1.034890 1 32.578430 |

880 |
Geometry 9/ 10 for iteration 7 |

881 |
C |

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H 2 2.182102 |

883 |
N 2 1.185330 1 17.889515 |

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E= -423.38511302158616 |

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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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920 |
Gradcart= |

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Gradcart= |

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Gradcart= |

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Geometry 1/ 10 for iteration 7 |

935 |
C |

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H 2 1.251887 |

937 |
N 2 1.156309 1 179.999869 |

938 |
Geometry 2/ 10 for iteration 7 |

939 |
C |

940 |
H 2 1.242370 |

941 |
N 2 1.143676 1 144.721941 |

942 |
Geometry 3/ 10 for iteration 7 |

943 |
C |

944 |
H 2 1.201594 |

945 |
N 2 1.110070 1 121.637417 |

946 |
Geometry 4/ 10 for iteration 7 |

947 |
C |

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H 2 1.170221 |

949 |
N 2 1.110793 1 99.828283 |

950 |
Geometry 5/ 10 for iteration 7 |

951 |
C |

952 |
H 2 1.192891 |

953 |
N 2 1.156480 1 78.140563 |

954 |
Geometry 6/ 10 for iteration 7 |

955 |
C |

956 |
H 2 1.479509 |

957 |
N 2 1.187090 1 58.299537 |

958 |
Geometry 7/ 10 for iteration 7 |

959 |
C |

960 |
H 2 1.789893 |

961 |
N 2 1.139499 1 46.539153 |

962 |
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 |

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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= |

1011 |
-0.00096862 0.00000066 0.00000000 |

1012 |
-0.00185684 -0.00000040 0.00000000 |

1013 |
-0.00086852 -0.00000007 0.00000000 |

1014 |
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 |

1022 |
-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 |

1028 |
-0.20217571 -0.04899568 0.00000000 |

1029 |
E= -429.61919188800067 |

1030 |
Gradcart= |

1031 |
0.28602542 0.18035579 0.00000000 |

1032 |
-0.08544449 -0.19154864 0.00000000 |

1033 |
-0.20037381 0.01069502 0.00000000 |

1034 |
E= -431.62589700350600 |

1035 |
Gradcart= |

1036 |
0.10238845 0.01766754 0.00000000 |

1037 |
-0.06293208 -0.03611731 0.00000000 |

1038 |
-0.03969586 0.01885728 0.00000000 |

1039 |
E= -432.36861096009881 |

1040 |
Gradcart= |

1041 |
0.05985919 -0.02307599 0.00000000 |

1042 |
-0.05469875 -0.02318043 0.00000000 |

1043 |
-0.00498970 0.04606794 0.00000000 |

1044 |
E= -432.88394691570272 |

1045 |
Gradcart= |

1046 |
0.09414817 -0.00162323 0.00000000 |

1047 |
-0.14195418 0.02357383 0.00000000 |

1048 |
0.04726007 -0.02179923 0.00000000 |

1049 |
E= -432.38729182427375 |

1050 |
Gradcart= |

1051 |
-0.09919134 -0.07072266 0.00000000 |

1052 |
-0.55106874 0.16090200 0.00000000 |

1053 |
0.65048848 -0.09016031 0.00000000 |

1054 |
E= -433.68123020101939 |

1055 |
Gradcart= |

1056 |
-0.00386229 -0.01551718 0.00000000 |

1057 |
-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= |

1137 |
0.04628105 0.09668979 0.00000000 |

1138 |
0.01082636 -0.05884533 0.00000000 |

1139 |
-0.05600564 -0.03783230 0.00000000 |

1140 |
E= -425.16809969832610 |

1141 |
Gradcart= |

1142 |
0.11178318 0.20049559 0.00000000 |

1143 |
0.00239245 -0.12473101 0.00000000 |

1144 |
-0.11350585 -0.07643826 0.00000000 |

1145 |
E= -427.16319390108106 |

1146 |
Gradcart= |

1147 |
0.23624773 0.23495516 0.00000000 |

1148 |
-0.02985209 -0.19630756 0.00000000 |

1149 |
-0.20578337 -0.03931478 0.00000000 |

1150 |
E= -429.66007095893275 |

1151 |
Gradcart= |

1152 |
0.28308081 0.18341982 0.00000000 |

1153 |
-0.08161153 -0.18878819 0.00000000 |

1154 |
-0.20166799 0.00533926 0.00000000 |

1155 |
E= -431.66166006373084 |

1156 |
Gradcart= |

1157 |
0.09312905 0.00982010 0.00000000 |

1158 |
-0.06847000 -0.02403635 0.00000000 |

1159 |
-0.02484184 0.01462143 0.00000000 |

1160 |
E= -432.37689843016733 |

1161 |
Gradcart= |

1162 |
0.06520028 -0.01871951 0.00000000 |

1163 |
-0.05391861 -0.02465273 0.00000000 |

1164 |
-0.01107522 0.04308766 0.00000000 |

1165 |
E= -432.86150547074936 |

1166 |
Gradcart= |

1167 |
0.15394125 0.04231759 0.00000000 |

1168 |
-0.03167148 -0.03177706 0.00000000 |

1169 |
-0.12241176 -0.01104589 0.00000000 |

1170 |
E= -432.58933994497215 |

1171 |
Gradcart= |

1172 |
-0.11157508 -0.07376884 0.00000000 |

1173 |
-0.42761016 0.12347383 0.00000000 |

1174 |
0.53865062 -0.04988514 0.00000000 |

1175 |
E= -433.69725273429100 |

1176 |
Gradcart= |

1177 |
0.00438217 -0.01457208 0.00000000 |

1178 |
-0.03437406 -0.00879889 0.00000000 |

1179 |
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 |

1254 |
E= -423.91994740739926 |

1255 |
Gradcart= |

1256 |
0.03293924 0.10976164 0.00000000 |

1257 |
0.00378380 -0.05772298 0.00000000 |

1258 |
-0.03356401 -0.05209029 0.00000000 |

1259 |
E= -425.25187431454754 |

1260 |
Gradcart= |

1261 |
0.11425387 0.19218689 0.00000000 |

1262 |
0.00839532 -0.12672371 0.00000000 |

1263 |
-0.12276271 -0.06560507 0.00000000 |

1264 |
E= -427.18777743728594 |

1265 |
Gradcart= |

1266 |
0.22752659 0.22409647 0.00000000 |

1267 |
-0.01890663 -0.19613220 0.00000000 |

1268 |
-0.20702603 -0.02919230 0.00000000 |

1269 |
E= -429.55234289636616 |

1270 |
Gradcart= |

1271 |
0.28748566 0.19199708 0.00000000 |

1272 |
-0.08182489 -0.19150671 0.00000000 |

1273 |
-0.20544550 -0.00096704 0.00000000 |

1274 |
E= -431.61366283289004 |

1275 |
Gradcart= |

1276 |
0.10467054 0.01977269 0.00000000 |

1277 |
-0.06110989 -0.03957356 0.00000000 |

1278 |
-0.04374811 0.02009905 0.00000000 |

1279 |
E= -432.36157422850624 |

1280 |
Gradcart= |

1281 |
0.04416179 -0.03505464 0.00000000 |

1282 |
-0.05311157 -0.02140209 0.00000000 |

1283 |
0.00885876 0.05614293 0.00000000 |

1284 |
E= -432.89805912330888 |

1285 |
Gradcart= |

1286 |
0.10864984 0.01411155 0.00000000 |

1287 |
-0.04314087 -0.02566762 0.00000000 |

1288 |
-0.06551911 0.01146531 0.00000000 |

1289 |
E= -433.07572255099944 |

1290 |
Gradcart= |

1291 |
-0.08178660 -0.06347074 0.00000000 |

1292 |
-0.25676527 0.05841783 0.00000000 |

1293 |
0.33826509 0.00501694 0.00000000 |

1294 |
E= -433.70522563272863 |

1295 |
Gradcart= |

1296 |
0.00508937 -0.01369353 0.00000000 |

1297 |
-0.02406979 -0.00972452 0.00000000 |

1298 |
0.01872928 0.02334948 0.00000000 |

1299 |
Geometry 1/ 10 for iteration 10 |

1300 |
C |

1301 |
H 2 1.257058 |

1302 |
N 2 1.155694 1 179.999598 |

1303 |
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 |

1372 |
N 2 1.152308 1 19.232923 |

1373 |
E= -423.94255411734321 |

1374 |
Gradcart= |

1375 |
0.04413422 0.09836240 0.00000000 |

1376 |
0.00974580 -0.05832419 0.00000000 |

1377 |
-0.05146291 -0.04019972 0.00000000 |

1378 |
E= -425.16010682951548 |

1379 |
Gradcart= |

1380 |
0.11205840 0.20045201 0.00000000 |

1381 |
0.00179981 -0.12457031 0.00000000 |

1382 |
-0.11325159 -0.07650202 0.00000000 |

1383 |
E= -427.24753087410062 |

1384 |
Gradcart= |

1385 |
0.22089117 0.21129226 0.00000000 |

1386 |
-0.00987695 -0.19652974 0.00000000 |

1387 |
-0.21008841 -0.01542182 0.00000000 |

1388 |
E= -429.54232258948906 |

1389 |
Gradcart= |

1390 |
0.28165812 0.18648286 0.00000000 |

1391 |
-0.07467216 -0.19455902 0.00000000 |

1392 |
-0.20704234 0.00794783 0.00000000 |

1393 |
E= -431.61696817023460 |

1394 |
Gradcart= |

1395 |
0.10248877 0.01777278 0.00000000 |

1396 |
-0.06756073 -0.03086158 0.00000000 |

1397 |
-0.03506163 0.01341924 0.00000000 |

1398 |
E= -432.35139782684752 |

1399 |
Gradcart= |

1400 |
0.05940615 -0.02345866 0.00000000 |

1401 |
-0.05375397 -0.02399846 0.00000000 |

1402 |
-0.00521391 0.04678609 0.00000000 |

1403 |
E= -432.96767147944320 |

1404 |
Gradcart= |

1405 |
0.06213669 -0.01507326 0.00000000 |

1406 |
-0.05086115 -0.01905355 0.00000000 |

1407 |
-0.01092558 0.03425238 0.00000000 |

1408 |
E= -433.31666939672760 |

1409 |
Gradcart= |

1410 |
-0.05015569 -0.05032205 0.00000000 |

1411 |
-0.17018462 0.02554760 0.00000000 |

1412 |
0.21955219 0.02499413 0.00000000 |

1413 |
E= -433.73299535876345 |

1414 |
Gradcart= |

1415 |
0.00624295 -0.01008403 0.00000000 |

1416 |
0.00145870 -0.00997257 0.00000000 |

1417 |
-0.00912728 0.02030903 0.00000000 |

1418 |
Geometry 1/ 10 for iteration 11 |

1419 |
C |

1420 |
H 2 1.257058 |

1421 |
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 |

1495 |
0.00250527 -0.05796508 0.00000000 |

1496 |
-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 |

1501 |
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1502 |
E= -427.42961002901507 |

1503 |
Gradcart= |

1504 |
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1505 |
-0.00382955 -0.20022347 0.00000000 |

1506 |
-0.21550807 -0.00081005 0.00000000 |

1507 |
E= -429.72088577373353 |

1508 |
Gradcart= |

1509 |
0.27270977 0.17986170 0.00000000 |

1510 |
-0.06903020 -0.18878896 0.00000000 |

1511 |
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1512 |
E= -431.68750912935320 |

1513 |
Gradcart= |

1514 |
0.09502669 0.01071538 0.00000000 |

1515 |
-0.05959761 -0.03521461 0.00000000 |

1516 |
-0.03557570 0.02490171 0.00000000 |

1517 |
E= -432.39526896663313 |

1518 |
Gradcart= |

1519 |
0.07124387 -0.01354337 0.00000000 |

1520 |
-0.05164202 -0.02710740 0.00000000 |

1521 |
-0.01937426 0.04025209 0.00000000 |

1522 |
E= -433.01530075056831 |

1523 |
Gradcart= |

1524 |
0.07419938 -0.00752232 0.00000000 |

1525 |
-0.04402717 -0.02191392 0.00000000 |

1526 |
-0.02920649 0.02967294 0.00000000 |

1527 |
E= -433.47806591851480 |

1528 |
Gradcart= |

1529 |
-0.01155670 -0.03388269 0.00000000 |

1530 |
-0.09441302 0.00044437 0.00000000 |

1531 |
0.10533735 0.03359256 0.00000000 |

1532 |
E= -433.75034278205123 |

1533 |
Gradcart= |

1534 |
0.00500657 -0.00688866 0.00000000 |

1535 |
0.02093600 -0.00818596 0.00000000 |

1536 |
-0.02780802 0.01476935 0.00000000 |

1537 |
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 |
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1614 |
0.00723167 -0.05961084 0.00000000 |

1615 |
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1616 |
E= -425.24138111969211 |

1617 |
Gradcart= |

1618 |
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1619 |
0.00478851 -0.12750653 0.00000000 |

1620 |
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1621 |
E= -427.53068637774084 |

1622 |
Gradcart= |

1623 |
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1624 |
0.00643915 -0.20177507 0.00000000 |

1625 |
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1626 |
E= -429.76081190473531 |

1627 |
Gradcart= |

1628 |
0.27770374 0.17746190 0.00000000 |

1629 |
-0.07923315 -0.18566407 0.00000000 |

1630 |
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1631 |
E= -431.72295758760345 |

1632 |
Gradcart= |

1633 |
0.08972976 0.00559613 0.00000000 |

1634 |
-0.06344821 -0.02794424 0.00000000 |

1635 |
-0.02626824 0.02261645 0.00000000 |

1636 |
E= -432.43749049873344 |

1637 |
Gradcart= |

1638 |
0.06877729 -0.01519909 0.00000000 |

1639 |
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1640 |
-0.01720436 0.04124048 0.00000000 |

1641 |
E= -433.06919450067920 |

1642 |
Gradcart= |

1643 |
0.06527091 -0.01263756 0.00000000 |

1644 |
-0.04303467 -0.02141800 0.00000000 |

1645 |
-0.02061952 0.03394450 0.00000000 |

1646 |
E= -433.54829228787895 |

1647 |
Gradcart= |

1648 |
0.03852674 -0.01488220 0.00000000 |

1649 |
-0.00150956 -0.02300264 0.00000000 |

1650 |
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1651 |
E= -433.76019697816110 |

1652 |
Gradcart= |

1653 |
0.00258612 -0.00375304 0.00000000 |

1654 |
0.03290220 -0.00480251 0.00000000 |

1655 |
-0.03693067 0.00863713 0.00000000 |

1656 |
Geometry 1/ 10 for iteration 13 |

1657 |
C |

1658 |
H 2 1.257058 |

1659 |
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 |

1667 |
N 2 1.106497 1 120.621695 |

1668 |
Geometry 4/ 10 for iteration 13 |

1669 |
C |

1670 |
H 2 1.219711 |

1671 |
N 2 1.139603 1 96.600146 |

1672 |
Geometry 5/ 10 for iteration 13 |

1673 |
C |

1674 |
H 2 1.205939 |

1675 |
N 2 1.140898 1 77.979142 |

1676 |
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 |

1683 |
N 2 1.118408 1 45.898850 |

1684 |
Geometry 8/ 10 for iteration 13 |

1685 |
C |

1686 |
H 2 2.044022 |

1687 |
N 2 1.077390 1 31.969242 |

1688 |
Geometry 9/ 10 for iteration 13 |

1689 |
C |

1690 |
H 2 2.244120 |

1691 |
N 2 1.074789 1 17.199664 |

1692 |
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 |

1701 |
N 2 1.131323 1 144.497484 |

1702 |
Geometry 3/ 10 for iteration 14 |

1703 |
C |

1704 |
H 2 1.214846 |

1705 |
N 2 1.114369 1 120.613350 |

1706 |
Geometry 4/ 10 for iteration 14 |

1707 |
C |

1708 |
H 2 1.234137 |

1709 |
N 2 1.146486 1 96.487086 |

1710 |
Geometry 5/ 10 for iteration 14 |

1711 |
C |

1712 |
H 2 1.198372 |

1713 |
N 2 1.150168 1 77.876603 |

1714 |
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 |

1722 |
Geometry 8/ 10 for iteration 14 |

1723 |
C |

1724 |
H 2 2.045499 |

1725 |
N 2 1.080195 1 32.037030 |

1726 |
Geometry 9/ 10 for iteration 14 |

1727 |
C |

1728 |
H 2 2.239389 |

1729 |
N 2 1.077103 1 17.050815 |

1730 |
E= -423.95009483810838 |

1731 |
Gradcart= |

1732 |
0.03487009 0.11614136 0.00000000 |

1733 |
0.00138954 -0.06019037 0.00000000 |

1734 |
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1735 |
E= -425.36800166007208 |

1736 |
Gradcart= |

1737 |
0.12720078 0.19721250 0.00000000 |

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0.00423959 -0.13367407 0.00000000 |

1739 |
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1740 |
E= -427.72250376931026 |

1741 |
Gradcart= |

1742 |
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1743 |
0.01499425 -0.20503013 0.00000000 |

1744 |
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1745 |
E= -429.93141372628497 |

1746 |
Gradcart= |

1747 |
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1748 |
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1749 |
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1750 |
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1751 |
Gradcart= |

1752 |
0.09163173 0.00618606 0.00000000 |

1753 |
-0.05978911 -0.03261942 0.00000000 |

1754 |
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1755 |
E= -432.49173519619961 |

1756 |
Gradcart= |

1757 |
0.07036778 -0.01354176 0.00000000 |

1758 |
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1759 |
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1760 |
E= -433.12178830344277 |

1761 |
Gradcart= |

1762 |
0.05964329 -0.01493001 0.00000000 |

1763 |
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1764 |
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1765 |
E= -433.58016161052211 |

1766 |
Gradcart= |

1767 |
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1768 |
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1769 |
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1770 |
E= -433.76645268464108 |

1771 |
Gradcart= |

1772 |
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0.02425217 -0.00215388 0.00000000 |

1774 |
-0.02675079 0.00429938 0.00000000 |

1775 |
Geometry 1/ 10 for iteration 14 |

1776 |
C |

1777 |
H 2 1.257058 |

1778 |
N 2 1.155694 1 179.999598 |

1779 |
Geometry 2/ 10 for iteration 14 |

1780 |
C |

1781 |
H 2 1.235840 |

1782 |
N 2 1.131614 1 144.788303 |

1783 |
Geometry 3/ 10 for iteration 14 |

1784 |
C |

1785 |
H 2 1.216528 |

1786 |
N 2 1.115628 1 118.951577 |

1787 |
Geometry 4/ 10 for iteration 14 |

1788 |
C |

1789 |
H 2 1.229479 |

1790 |
N 2 1.147474 1 94.870554 |

1791 |
Geometry 5/ 10 for iteration 14 |

1792 |
C |

1793 |
H 2 1.208675 |

1794 |
N 2 1.152312 1 76.499572 |

1795 |
Geometry 6/ 10 for iteration 14 |

1796 |
C |

1797 |
H 2 1.521089 |

1798 |
N 2 1.183468 1 56.813981 |

1799 |
Geometry 7/ 10 for iteration 14 |

1800 |
C |

1801 |
H 2 1.812867 |

1802 |
N 2 1.111652 1 44.862936 |

1803 |
Geometry 8/ 10 for iteration 14 |

1804 |
C |

1805 |
H 2 2.066855 |

1806 |
N 2 1.078971 1 30.665368 |

1807 |
Geometry 9/ 10 for iteration 14 |

1808 |
C |

1809 |
H 2 2.250954 |

1810 |
N 2 1.077813 1 15.786423 |

1811 |
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 |

1820 |
N 2 1.143395 1 144.713929 |

1821 |
Geometry 3/ 10 for iteration 15 |

1822 |
C |

1823 |
H 2 1.207806 |

1824 |
N 2 1.108989 1 118.898713 |

1825 |
Geometry 4/ 10 for iteration 15 |

1826 |
C |

1827 |
H 2 1.245700 |

1828 |
N 2 1.153943 1 94.699924 |

1829 |
Geometry 5/ 10 for iteration 15 |

1830 |
C |

1831 |
H 2 1.199049 |

1832 |
N 2 1.160686 1 76.282384 |

1833 |
Geometry 6/ 10 for iteration 15 |

1834 |
C |

1835 |
H 2 1.520953 |

1836 |
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 |

1844 |
N 2 1.079057 1 30.675578 |

1845 |
Geometry 9/ 10 for iteration 15 |

1846 |
C |

1847 |
H 2 2.255333 |

1848 |
N 2 1.080123 1 15.918102 |

1849 |
E= -423.97857615153265 |

1850 |
Gradcart= |

1851 |
0.03873992 0.10913265 0.00000000 |

1852 |
0.00891976 -0.06087209 0.00000000 |

1853 |
-0.04334810 -0.04883343 0.00000000 |

1854 |
E= -425.30093575294541 |

1855 |
Gradcart= |

1856 |
0.12931589 0.20609705 0.00000000 |

1857 |
-0.00460535 -0.13286696 0.00000000 |

1858 |
-0.12372189 -0.07387162 0.00000000 |

1859 |
E= -427.82893075570985 |

1860 |
Gradcart= |

1861 |
0.19778122 0.16307562 0.00000000 |

1862 |
0.02830563 -0.20668540 0.00000000 |

1863 |
-0.22574182 0.04361434 0.00000000 |

1864 |
E= -429.92845474274702 |

1865 |
Gradcart= |

1866 |
0.27547357 0.16119625 0.00000000 |

1867 |
-0.08927430 -0.17992325 0.00000000 |

1868 |
-0.18674202 0.01944015 0.00000000 |

1869 |
E= -431.74761585789878 |

1870 |
Gradcart= |

1871 |
0.09344693 0.00787165 0.00000000 |

1872 |
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1873 |
-0.03340058 0.02556002 0.00000000 |

1874 |
E= -432.49960030438774 |

1875 |
Gradcart= |

1876 |
0.07172164 -0.01262701 0.00000000 |

1877 |
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1878 |
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1879 |
E= -433.13310694203608 |

1880 |
Gradcart= |

1881 |
0.05896002 -0.01511310 0.00000000 |

1882 |
-0.03893685 -0.02223945 0.00000000 |

1883 |
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1884 |
E= -433.59567030742397 |

1885 |
Gradcart= |

1886 |
0.02703949 -0.01669226 0.00000000 |

1887 |
-0.01590488 -0.01732820 0.00000000 |

1888 |
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1889 |
E= -433.77035576105067 |

1890 |
Gradcart= |

1891 |
-0.00107104 -0.00044881 0.00000000 |

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0.00229378 -0.00042673 0.00000000 |

1893 |
-0.00211816 0.00100177 0.00000000 |

1894 |
Geometry 1/ 10 for iteration 15 |

1895 |
C |

1896 |
H 2 1.257058 |

1897 |
N 2 1.155694 1 179.999598 |

1898 |
Geometry 2/ 10 for iteration 15 |

1899 |
C |

1900 |
H 2 1.244590 |

1901 |
N 2 1.142397 1 143.934179 |

1902 |
Geometry 3/ 10 for iteration 15 |

1903 |
C |

1904 |
H 2 1.207140 |

1905 |
N 2 1.108750 1 119.835094 |

1906 |
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 |
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1972 |
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1982 |
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1987 |
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1989 |
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1990 |
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1991 |
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1992 |
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1994 |
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1995 |
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1996 |
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1997 |
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1999 |
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2000 |
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2001 |
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2002 |
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2004 |
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2006 |
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2007 |
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2009 |
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2012 |
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2013 |
Geometry 1/ 10 for iteration 16 |

2014 |
C |

2015 |
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2016 |
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2017 |
Geometry 2/ 10 for iteration 16 |

2018 |
C |

2019 |
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2020 |
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2021 |
Geometry 3/ 10 for iteration 16 |

2022 |
C |

2023 |
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2024 |
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2025 |
Geometry 4/ 10 for iteration 16 |

2026 |
C |

2027 |
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2028 |
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2029 |
Geometry 5/ 10 for iteration 16 |

2030 |
C |

2031 |
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2032 |
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2033 |
Geometry 6/ 10 for iteration 16 |

2034 |
C |

2035 |
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2036 |
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2037 |
Geometry 7/ 10 for iteration 16 |

2038 |
C |

2039 |
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2040 |
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2041 |
Geometry 8/ 10 for iteration 16 |

2042 |
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2044 |
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2045 |
Geometry 9/ 10 for iteration 16 |

2046 |
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2047 |
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2048 |
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2049 |
Geometry 10/ 10 for iteration 16 |

2050 |
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2053 |
Optimizing product |

2054 |
1.5147019601039673E-004 2.1150805413127347E-004 -2.8439061884906681E-004 |

2055 |
Geometry 2/ 10 for iteration 17 |

2056 |
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2058 |
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2059 |
Geometry 3/ 10 for iteration 17 |

2060 |
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2061 |
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2062 |
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2063 |
Geometry 4/ 10 for iteration 17 |

2064 |
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2065 |
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2066 |
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2067 |
Geometry 5/ 10 for iteration 17 |

2068 |
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2069 |
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2070 |
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2071 |
Geometry 6/ 10 for iteration 17 |

2072 |
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2073 |
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2074 |
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2075 |
Geometry 7/ 10 for iteration 17 |

2076 |
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2077 |
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2078 |
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2079 |
Geometry 8/ 10 for iteration 17 |

2080 |
C |

2081 |
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2082 |
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2083 |
Geometry 9/ 10 for iteration 17 |

2084 |
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2086 |
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2100 |
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2127 |
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2128 |
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2129 |
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2130 |
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2131 |
Geometry 2/ 10 for iteration 17 |

2132 |
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2133 |
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2134 |
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2135 |
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2136 |
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2137 |
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2138 |
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2139 |
Geometry 4/ 10 for iteration 17 |

2140 |
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2141 |
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2142 |
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2143 |
Geometry 5/ 10 for iteration 17 |

2144 |
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2145 |
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2146 |
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2147 |
Geometry 6/ 10 for iteration 17 |

2148 |
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2149 |
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2150 |
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2151 |
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2152 |
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2153 |
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2154 |
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2155 |
Geometry 8/ 10 for iteration 17 |

2156 |
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2157 |
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2158 |
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2159 |
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2160 |
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2161 |
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2162 |
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2163 |
Geometry 10/ 10 for iteration 17 |

2164 |
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2165 |
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2166 |
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2167 |
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2168 |
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2169 |
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2170 |
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2171 |
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2172 |
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2173 |
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2174 |
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2175 |
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2176 |
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2177 |
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2178 |
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2179 |
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2180 |
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2181 |
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2182 |
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2183 |
Geometry 6/ 10 for iteration 18 |

2184 |
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2185 |
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2186 |
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2187 |
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2188 |
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2189 |
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2190 |
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2191 |
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2192 |
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2193 |
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2194 |
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2195 |
Geometry 9/ 10 for iteration 18 |

2196 |
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2240 |
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2241 |
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2242 |
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2243 |
Geometry 2/ 10 for iteration 18 |

2244 |
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2245 |
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2246 |
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2247 |
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2248 |
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2249 |
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2250 |
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2251 |
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2252 |
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2254 |
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2255 |
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2256 |
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2258 |
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2259 |
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2260 |
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2262 |
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2264 |
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2265 |
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2266 |
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2267 |
Geometry 8/ 10 for iteration 18 |

2268 |
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2269 |
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2270 |
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2271 |
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2272 |
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2274 |
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Geometry 10/ 10 for iteration 18 |

2276 |
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2278 |
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2279 |
Geometry 2/ 10 for iteration 19 |

2280 |
C |

2281 |
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2282 |
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2283 |
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2284 |
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2286 |
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2287 |
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2288 |
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2290 |
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2291 |
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2292 |
C |

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2294 |
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Geometry 6/ 10 for iteration 19 |

2296 |
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2298 |
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2299 |
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2300 |
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2302 |
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2303 |
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2304 |
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2306 |
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2307 |
Geometry 9/ 10 for iteration 19 |

2308 |
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2352 |
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2420 |
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2462 |
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2463 |
Geometry 1/ 10 for iteration 20 |

2464 |
C |

2465 |
H 2 1.257058 |

2466 |
N 2 1.155694 1 179.999598 |

2467 |
Geometry 2/ 10 for iteration 20 |

2468 |
C |

2469 |
H 2 1.236685 |

2470 |
N 2 1.133894 1 144.407434 |

2471 |
Geometry 3/ 10 for iteration 20 |

2472 |
C |

2473 |
H 2 1.211574 |

2474 |
N 2 1.111388 1 118.800110 |

2475 |
Geometry 4/ 10 for iteration 20 |

2476 |
C |

2477 |
H 2 1.221755 |

2478 |
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2479 |
Geometry 5/ 10 for iteration 20 |

2480 |
C |

2481 |
H 2 1.203953 |

2482 |
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2483 |
Geometry 6/ 10 for iteration 20 |

2484 |
C |

2485 |
H 2 1.533120 |

2486 |
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2487 |
Geometry 7/ 10 for iteration 20 |

2488 |
C |

2489 |
H 2 1.817099 |

2490 |
N 2 1.106080 1 44.649522 |

2491 |
Geometry 8/ 10 for iteration 20 |

2492 |
C |

2493 |
H 2 2.078153 |

2494 |
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2495 |
Geometry 9/ 10 for iteration 20 |

2496 |
C |

2497 |
H 2 2.261717 |

2498 |
N 2 1.079490 1 14.970856 |

2499 |
Geometry 10/ 10 for iteration 20 |

2500 |
C |

2501 |
H 2 2.340698 |

2502 |
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2503 |
Geometry 2/ 10 for iteration 21 |

2504 |
C |

2505 |
H 2 1.243723 |

2506 |
N 2 1.141683 1 144.359627 |

2507 |
Geometry 3/ 10 for iteration 21 |

2508 |
C |

2509 |
H 2 1.206923 |

2510 |
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2511 |
Geometry 4/ 10 for iteration 21 |

2512 |
C |

2513 |
H 2 1.235700 |

2514 |
N 2 1.142413 1 94.436375 |

2515 |
Geometry 5/ 10 for iteration 21 |

2516 |
C |

2517 |
H 2 1.199202 |

2518 |
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2519 |
Geometry 6/ 10 for iteration 21 |

2520 |
C |

2521 |
H 2 1.536529 |

2522 |
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2523 |
Geometry 7/ 10 for iteration 21 |

2524 |
C |

2525 |
H 2 1.817264 |

2526 |
N 2 1.119684 1 44.365543 |

2527 |
Geometry 8/ 10 for iteration 21 |

2528 |
C |

2529 |
H 2 2.077820 |

2530 |
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2531 |
Geometry 9/ 10 for iteration 21 |

2532 |
C |

2533 |
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2534 |
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2535 |
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2575 |
Geometry 1/ 10 for iteration 21 |

2576 |
C |

2577 |
H 2 1.257058 |

2578 |
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2579 |
Geometry 2/ 10 for iteration 21 |

2580 |
C |

2581 |
H 2 1.243385 |

2582 |
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2583 |
Geometry 3/ 10 for iteration 21 |

2584 |
C |

2585 |
H 2 1.206642 |

2586 |
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2587 |
Geometry 4/ 10 for iteration 21 |

2588 |
C |

2589 |
H 2 1.234494 |

2590 |
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2591 |
Geometry 5/ 10 for iteration 21 |

2592 |
C |

2593 |
H 2 1.193902 |

2594 |
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2595 |
Geometry 6/ 10 for iteration 21 |

2596 |
C |

2597 |
H 2 1.518049 |

2598 |
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2599 |
Geometry 7/ 10 for iteration 21 |

2600 |
C |

2601 |
H 2 1.820335 |

2602 |
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2603 |
Geometry 8/ 10 for iteration 21 |

2604 |
C |

2605 |
H 2 2.073988 |

2606 |
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2607 |
Geometry 9/ 10 for iteration 21 |

2608 |
C |

2609 |
H 2 2.260826 |

2610 |
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2611 |
Geometry 10/ 10 for iteration 21 |

2612 |
C |

2613 |
H 2 2.340698 |

2614 |
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2615 |
Geometry 2/ 10 for iteration 22 |

2616 |
C |

2617 |
H 2 1.235186 |

2618 |
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2619 |
Geometry 3/ 10 for iteration 22 |

2620 |
C |

2621 |
H 2 1.206435 |

2622 |
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2623 |
Geometry 4/ 10 for iteration 22 |

2624 |
C |

2625 |
H 2 1.220858 |

2626 |
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2627 |
Geometry 5/ 10 for iteration 22 |

2628 |
C |

2629 |
H 2 1.203244 |

2630 |
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2631 |
Geometry 6/ 10 for iteration 22 |

2632 |
C |

2633 |
H 2 1.515290 |

2634 |
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2635 |
Geometry 7/ 10 for iteration 22 |

2636 |
C |

2637 |
H 2 1.820380 |

2638 |
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2639 |
Geometry 8/ 10 for iteration 22 |

2640 |
C |

2641 |
H 2 2.074430 |

2642 |
N 2 1.079020 1 30.183267 |

2643 |
Geometry 9/ 10 for iteration 22 |

2644 |
C |

2645 |
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2646 |
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2647 |
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Geometry 1/ 10 for iteration 22 |

2688 |
C |

2689 |
H 2 1.257058 |

2690 |
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2691 |
Geometry 2/ 10 for iteration 22 |

2692 |
C |

2693 |
H 2 1.235548 |

2694 |
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2695 |
Geometry 3/ 10 for iteration 22 |

2696 |
C |

2697 |
H 2 1.206584 |

2698 |
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2699 |
Geometry 4/ 10 for iteration 22 |

2700 |
C |

2701 |
H 2 1.221947 |

2702 |
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2703 |
Geometry 5/ 10 for iteration 22 |

2704 |
C |

2705 |
H 2 1.214145 |

2706 |
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2707 |
Geometry 6/ 10 for iteration 22 |

2708 |
C |

2709 |
H 2 1.529557 |

2710 |
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2711 |
Geometry 7/ 10 for iteration 22 |

2712 |
C |

2713 |
H 2 1.818748 |

2714 |
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2715 |
Geometry 8/ 10 for iteration 22 |

2716 |
C |

2717 |
H 2 2.079021 |

2718 |
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2719 |
Geometry 9/ 10 for iteration 22 |

2720 |
C |

2721 |
H 2 2.261859 |

2722 |
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2723 |
Geometry 10/ 10 for iteration 22 |

2724 |
C |

2725 |
H 2 2.340698 |

2726 |
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2727 |
Geometry 2/ 10 for iteration 23 |

2728 |
C |

2729 |
H 2 1.242618 |

2730 |
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2731 |
Geometry 3/ 10 for iteration 23 |

2732 |
C |

2733 |
H 2 1.206590 |

2734 |
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2735 |
Geometry 4/ 10 for iteration 23 |

2736 |
C |

2737 |
H 2 1.213832 |

2738 |
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2739 |
Geometry 5/ 10 for iteration 23 |

2740 |
C |

2741 |
H 2 1.204674 |

2742 |
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2743 |
Geometry 6/ 10 for iteration 23 |

2744 |
C |

2745 |
H 2 1.533195 |

2746 |
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2747 |
Geometry 7/ 10 for iteration 23 |

2748 |
C |

2749 |
H 2 1.818506 |

2750 |
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2751 |
Geometry 8/ 10 for iteration 23 |

2752 |
C |

2753 |
H 2 2.078741 |

2754 |
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2755 |
Geometry 9/ 10 for iteration 23 |

2756 |
C |

2757 |
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Geometry 1/ 10 for iteration 23 |

2800 |
C |

2801 |
H 2 1.257058 |

2802 |
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2803 |
Geometry 2/ 10 for iteration 23 |

2804 |
C |

2805 |
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2806 |
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2807 |
Geometry 3/ 10 for iteration 23 |

2808 |
C |

2809 |
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2810 |
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2811 |
Geometry 4/ 10 for iteration 23 |

2812 |
C |

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2814 |
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2815 |
Geometry 5/ 10 for iteration 23 |

2816 |
C |

2817 |
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2819 |
Geometry 6/ 10 for iteration 23 |

2820 |
C |

2821 |
H 2 1.521730 |

2822 |
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2823 |
Geometry 7/ 10 for iteration 23 |

2824 |
C |

2825 |
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2826 |
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2827 |
Geometry 8/ 10 for iteration 23 |

2828 |
C |

2829 |
H 2 2.074943 |

2830 |
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2831 |
Geometry 9/ 10 for iteration 23 |

2832 |
C |

2833 |
H 2 2.261211 |

2834 |
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2835 |
Geometry 10/ 10 for iteration 23 |

2836 |
C |

2837 |
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2838 |
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2839 |
Geometry 2/ 10 for iteration 24 |

2840 |
C |

2841 |
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2842 |
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2843 |
Geometry 3/ 10 for iteration 24 |

2844 |
C |

2845 |
H 2 1.205632 |

2846 |
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2847 |
Geometry 4/ 10 for iteration 24 |

2848 |
C |

2849 |
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2851 |
Geometry 5/ 10 for iteration 24 |

2852 |
C |

2853 |
H 2 1.204558 |

2854 |
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2855 |
Geometry 6/ 10 for iteration 24 |

2856 |
C |

2857 |
H 2 1.519323 |

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2859 |
Geometry 7/ 10 for iteration 24 |

2860 |
C |

2861 |
H 2 1.822277 |

2862 |
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2863 |
Geometry 8/ 10 for iteration 24 |

2864 |
C |

2865 |
H 2 2.075208 |

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2867 |
Geometry 9/ 10 for iteration 24 |

2868 |
C |

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Geometry 1/ 10 for iteration 24 |

2912 |
C |

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2915 |
Geometry 2/ 10 for iteration 24 |

2916 |
C |

2917 |
H 2 1.242486 |

2918 |
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2919 |
Geometry 3/ 10 for iteration 24 |

2920 |
C |

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2923 |
Geometry 4/ 10 for iteration 24 |

2924 |
C |

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2927 |
Geometry 5/ 10 for iteration 24 |

2928 |
C |

2929 |
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2931 |
Geometry 6/ 10 for iteration 24 |

2932 |
C |

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2934 |
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2935 |
Geometry 7/ 10 for iteration 24 |

2936 |
C |

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2938 |
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2939 |
Geometry 8/ 10 for iteration 24 |

2940 |
C |

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2942 |
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2943 |
Geometry 9/ 10 for iteration 24 |

2944 |
C |

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2946 |
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2947 |
Geometry 10/ 10 for iteration 24 |

2948 |
C |

2949 |
H 2 2.340698 |

2950 |
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2951 |
Geometry 2/ 10 for iteration 25 |

2952 |
C |

2953 |
H 2 1.245546 |

2954 |
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2955 |
Geometry 3/ 10 for iteration 25 |

2956 |
C |

2957 |
H 2 1.205703 |

2958 |
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2959 |
Geometry 4/ 10 for iteration 25 |

2960 |
C |

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2962 |
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Geometry 5/ 10 for iteration 25 |

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2967 |
Geometry 6/ 10 for iteration 25 |

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Geometry 7/ 10 for iteration 25 |

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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 2/ 10 for iteration 25 |

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Geometry 3/ 10 for iteration 25 |

3032 |
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Geometry 4/ 10 for iteration 25 |

3036 |
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Geometry 5/ 10 for iteration 25 |

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Geometry 6/ 10 for iteration 25 |

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Geometry 7/ 10 for iteration 25 |

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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 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 |

3072 |
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3075 |
Geometry 5/ 10 for iteration 26 |

3076 |
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3078 |
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3079 |
Geometry 6/ 10 for iteration 26 |

3080 |
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3082 |
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3083 |
Geometry 7/ 10 for iteration 26 |

3084 |
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3086 |
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Geometry 8/ 10 for iteration 26 |

3088 |
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3091 |
Geometry 9/ 10 for iteration 26 |

3092 |
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3136 |
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Geometry 2/ 10 for iteration 26 |

3140 |
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3142 |
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Geometry 3/ 10 for iteration 26 |

3144 |
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Geometry 4/ 10 for iteration 26 |

3148 |
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Geometry 5/ 10 for iteration 26 |

3152 |
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Geometry 6/ 10 for iteration 26 |

3156 |
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3160 |
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Geometry 8/ 10 for iteration 26 |

3164 |
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Geometry 10/ 10 for iteration 26 |

3172 |
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Geometry 2/ 10 for iteration 27 |

3176 |
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Geometry 3/ 10 for iteration 27 |

3180 |
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Geometry 4/ 10 for iteration 27 |

3184 |
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Geometry 5/ 10 for iteration 27 |

3188 |
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Geometry 6/ 10 for iteration 27 |

3192 |
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Geometry 7/ 10 for iteration 27 |

3196 |
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3199 |
Geometry 8/ 10 for iteration 27 |

3200 |
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Geometry 9/ 10 for iteration 27 |

3204 |
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3248 |
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Geometry 2/ 10 for iteration 27 |

3252 |
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Geometry 3/ 10 for iteration 27 |

3256 |
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3260 |
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Geometry 9/ 10 for iteration 27 |

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Geometry 10/ 10 for iteration 27 |

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Geometry 2/ 10 for iteration 28 |

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Geometry 3/ 10 for iteration 28 |

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Geometry 4/ 10 for iteration 28 |

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Geometry 5/ 10 for iteration 28 |

3300 |
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Geometry 6/ 10 for iteration 28 |

3304 |
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Geometry 7/ 10 for iteration 28 |

3308 |
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Geometry 8/ 10 for iteration 28 |

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Geometry 9/ 10 for iteration 28 |

3316 |
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3408 |
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Geometry 6/ 10 for iteration 29 |

3416 |
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Geometry 7/ 10 for iteration 29 |

3420 |
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Geometry 8/ 10 for iteration 29 |

3424 |
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Geometry 9/ 10 for iteration 29 |

3428 |
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3456 |
E= -432.51772430162850 |

3457 |
Gradcart= |

3458 |
0.06608324 -0.01714052 0.00000000 |

3459 |
-0.05759399 -0.02075006 0.00000000 |

3460 |
-0.00867196 0.03843516 0.00000000 |

3461 |
E= -433.13888380245919 |

3462 |
Gradcart= |

3463 |
0.06001335 -0.01454099 0.00000000 |

3464 |
-0.03923169 -0.02207341 0.00000000 |

3465 |
-0.01978070 0.03628804 0.00000000 |

3466 |
E= -433.60038500196168 |

3467 |
Gradcart= |

3468 |
0.02775561 -0.01634308 0.00000000 |

3469 |
-0.01843103 -0.01657867 0.00000000 |

3470 |
-0.00951255 0.03287078 0.00000000 |

3471 |
Geometry 1/ 10 for iteration 29 |

3472 |
C |

3473 |
H 2 1.257058 |

3474 |
N 2 1.155694 1 179.999598 |

3475 |
Geometry 2/ 10 for iteration 29 |

3476 |
C |

3477 |
H 2 1.241687 |

3478 |
N 2 1.141756 1 143.838207 |

3479 |
Geometry 3/ 10 for iteration 29 |

3480 |
C |

3481 |
H 2 1.212599 |

3482 |
N 2 1.123562 1 118.352037 |

3483 |
Geometry 4/ 10 for iteration 29 |

3484 |
C |

3485 |
H 2 1.230977 |

3486 |
N 2 1.124730 1 94.790099 |

3487 |
Geometry 5/ 10 for iteration 29 |

3488 |
C |

3489 |
H 2 1.202080 |

3490 |
N 2 1.160796 1 75.744268 |

3491 |
Geometry 6/ 10 for iteration 29 |

3492 |
C |

3493 |
H 2 1.527446 |

3494 |
N 2 1.187661 1 56.409533 |

3495 |
Geometry 7/ 10 for iteration 29 |

3496 |
C |

3497 |
H 2 1.822969 |

3498 |
N 2 1.113736 1 44.261572 |

3499 |
Geometry 8/ 10 for iteration 29 |

3500 |
C |

3501 |
H 2 2.073616 |

3502 |
N 2 1.077794 1 30.200238 |

3503 |
Geometry 9/ 10 for iteration 29 |

3504 |
C |

3505 |
H 2 2.261759 |

3506 |
N 2 1.079723 1 14.969075 |

3507 |
Geometry 10/ 10 for iteration 29 |

3508 |
C |

3509 |
H 2 2.340698 |

3510 |
N 2 1.091893 1 -0.003718 |

3511 |
Geometry 2/ 10 for iteration 30 |

3512 |
C |

3513 |
H 2 1.241134 |

3514 |
N 2 1.134676 1 143.853959 |

3515 |
Geometry 3/ 10 for iteration 30 |

3516 |
C |

3517 |
H 2 1.208888 |

3518 |
N 2 1.110783 1 118.367433 |

3519 |
Geometry 4/ 10 for iteration 30 |

3520 |
C |

3521 |
H 2 1.221854 |

3522 |
N 2 1.116829 1 94.839703 |

3523 |
Geometry 5/ 10 for iteration 30 |

3524 |
C |

3525 |
H 2 1.208071 |

3526 |
N 2 1.155366 1 75.836647 |

3527 |
Geometry 6/ 10 for iteration 30 |

3528 |
C |

3529 |
H 2 1.530111 |

3530 |
N 2 1.178059 1 56.676354 |

3531 |
Geometry 7/ 10 for iteration 30 |

3532 |
C |

3533 |
H 2 1.822811 |

3534 |
N 2 1.104461 1 44.427279 |

3535 |
Geometry 8/ 10 for iteration 30 |

3536 |
C |

3537 |
H 2 2.073889 |

3538 |
N 2 1.078513 1 30.212298 |

3539 |
Geometry 9/ 10 for iteration 30 |

3540 |
C |

3541 |
H 2 2.261840 |

3542 |
N 2 1.079602 1 14.971010 |

3543 |
E= -423.97164359759802 |

3544 |
Gradcart= |

3545 |
0.03478461 0.11460865 0.00000000 |

3546 |
0.00582026 -0.06075056 0.00000000 |

3547 |
-0.03759380 -0.05388910 0.00000000 |

3548 |
E= -425.34419507469232 |

3549 |
Gradcart= |

3550 |
0.13112462 0.20362574 0.00000000 |

3551 |
-0.00282362 -0.13418690 0.00000000 |

3552 |
-0.12834694 -0.06948779 0.00000000 |

3553 |
E= -427.67833966752090 |

3554 |
Gradcart= |

3555 |
0.21897028 0.21351170 0.00000000 |

3556 |
0.00362398 -0.20307657 0.00000000 |

3557 |
-0.22352080 -0.00922981 0.00000000 |

3558 |
E= -430.03316647366955 |

3559 |
Gradcart= |

3560 |
0.26867667 0.15911286 0.00000000 |

3561 |
-0.08472275 -0.17419990 0.00000000 |

3562 |
-0.18375765 0.01502868 0.00000000 |

3563 |
E= -431.78343036457215 |

3564 |
Gradcart= |

3565 |
0.09193601 0.00623328 0.00000000 |

3566 |
-0.05658414 -0.03585051 0.00000000 |

3567 |
-0.03547939 0.02986499 0.00000000 |

3568 |
E= -432.52500553502614 |

3569 |
Gradcart= |

3570 |
0.07528266 -0.00898282 0.00000000 |

3571 |
-0.04704910 -0.02880431 0.00000000 |

3572 |
-0.02860194 0.03838114 0.00000000 |

3573 |
E= -433.15033032320486 |

3574 |
Gradcart= |

3575 |
0.05841684 -0.01522191 0.00000000 |

3576 |
-0.03919902 -0.02186648 0.00000000 |

3577 |
-0.01825632 0.03679120 0.00000000 |

3578 |
E= -433.60361995241720 |

3579 |
Gradcart= |

3580 |
0.02760726 -0.01621041 0.00000000 |

3581 |
-0.01776929 -0.01656790 0.00000000 |

3582 |
-0.01011795 0.03277137 0.00000000 |

3583 |
Geometry 1/ 10 for iteration 30 |

3584 |
C |

3585 |
H 2 1.257058 |

3586 |
N 2 1.155694 1 179.999598 |

3587 |
Geometry 2/ 10 for iteration 30 |

3588 |
C |

3589 |
H 2 1.241488 |

3590 |
N 2 1.134933 1 144.159987 |

3591 |
Geometry 3/ 10 for iteration 30 |

3592 |
C |

3593 |
H 2 1.208821 |

3594 |
N 2 1.111309 1 119.271828 |

3595 |
Geometry 4/ 10 for iteration 30 |

3596 |
C |

3597 |
H 2 1.222941 |

3598 |
N 2 1.116106 1 95.475960 |

3599 |
Geometry 5/ 10 for iteration 30 |

3600 |
C |

3601 |
H 2 1.210252 |

3602 |
N 2 1.156042 1 75.563970 |

3603 |
Geometry 6/ 10 for iteration 30 |

3604 |
C |

3605 |
H 2 1.531541 |

3606 |
N 2 1.177921 1 56.613783 |

3607 |
Geometry 7/ 10 for iteration 30 |

3608 |
C |

3609 |
H 2 1.825934 |

3610 |
N 2 1.103688 1 44.281522 |

3611 |
Geometry 8/ 10 for iteration 30 |

3612 |
C |

3613 |
H 2 2.078518 |

3614 |
N 2 1.078430 1 29.906562 |

3615 |
Geometry 9/ 10 for iteration 30 |

3616 |
C |

3617 |
H 2 2.263118 |

3618 |
N 2 1.079677 1 14.819886 |

3619 |
Geometry 10/ 10 for iteration 30 |

3620 |
C |

3621 |
H 2 2.340698 |

3622 |
N 2 1.091893 1 -0.003718 |

3623 |
Geometry 2/ 10 for iteration 31 |

3624 |
C |

3625 |
H 2 1.242034 |

3626 |
N 2 1.144905 1 144.130627 |

3627 |
Geometry 3/ 10 for iteration 31 |

3628 |
C |

3629 |
H 2 1.212784 |

3630 |
N 2 1.121186 1 119.251494 |

3631 |
Geometry 4/ 10 for iteration 31 |

3632 |
C |

3633 |
H 2 1.216040 |

3634 |
N 2 1.108870 1 95.484691 |

3635 |
Geometry 5/ 10 for iteration 31 |

3636 |
C |

3637 |
H 2 1.201925 |

3638 |
N 2 1.162582 1 75.393053 |

3639 |
Geometry 6/ 10 for iteration 31 |

3640 |
C |

3641 |
H 2 1.528184 |

3642 |
N 2 1.188058 1 56.287734 |

3643 |
Geometry 7/ 10 for iteration 31 |

3644 |
C |

3645 |
H 2 1.825513 |

3646 |
N 2 1.112291 1 44.104143 |

3647 |
Geometry 8/ 10 for iteration 31 |

3648 |
C |

3649 |
H 2 2.078320 |

3650 |
N 2 1.077630 1 29.897441 |

3651 |
Geometry 9/ 10 for iteration 31 |

3652 |
C |

3653 |
H 2 2.263165 |

3654 |
N 2 1.079784 1 14.821338 |

3655 |
Exiting Path, IOpt= 31 |