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  1. argument 1 = Combine.nw
  2.  
  3. ============================== echo of input deck ==============================
  4. echo
  5. title "Test of cDFT"
  6. start Combine-cDFT
  7.  
  8. geometry strc1 units angstroms print xyz noautoz noautosym
  9. Ru 5.08737 -0.08597 -0.19995
  10. C 5.73479 2.76223 -0.71421
  11. C 5.24240 1.69734 -2.72369
  12. C 5.43121 2.86628 -3.44577
  13. C 5.78843 4.04905 -2.78043
  14. C 5.93599 3.96782 -1.39254
  15. C 5.87550 2.61092 0.74878
  16. C 5.70826 1.16114 2.56124
  17. C 6.08225 2.15555 3.45317
  18. C 6.37401 3.44418 2.98152
  19. C 6.25831 3.64864 1.60303
  20. H 4.96626 0.77354 -3.21831
  21. H 5.29790 2.85259 -4.52318
  22. H 6.20815 4.86007 -0.84056
  23. H 5.48017 0.15904 2.90497
  24. H 6.14727 1.92267 4.51159
  25. H 6.47415 4.63044 1.19770
  26. N 5.59949 1.36652 1.23264
  27. N 5.38964 1.62651 -1.38455
  28. C 6.18820 -2.38593 1.31608
  29. C 3.90500 -2.20345 1.72560
  30. C 3.91449 -3.31779 2.55129
  31. C 5.11328 -4.01182 2.77533
  32. C 6.25383 -3.51534 2.13700
  33. C 7.35634 -1.81305 0.61558
  34. C 8.11232 -0.16282 -0.84075
  35. C 9.41727 -0.62657 -0.76584
  36. C 9.72028 -1.73613 0.03786
  37. C 8.65405 -2.32025 0.72850
  38. H 2.98936 -1.65467 1.53830
  39. H 2.98845 -3.64364 3.01501
  40. H 7.20027 -4.02287 2.28348
  41. H 7.85755 0.69203 -1.45638
  42. H 10.19355 -0.12203 -1.33295
  43. H 8.84580 -3.17892 1.36154
  44. N 7.08857 -0.73382 -0.17297
  45. N 5.00996 -1.73115 1.11248
  46. C 2.30494 -0.38799 -1.17508
  47. C 2.36653 1.19722 0.52735
  48. C 1.00014 1.42588 0.42906
  49. C 0.23973 0.71893 -0.51237
  50. C 0.92879 -0.19632 -1.31629
  51. C 3.08764 -1.33416 -1.99566
  52. C 5.20856 -2.19961 -2.44722
  53. C 4.71138 -3.03965 -3.43750
  54. C 3.34337 -3.01890 -3.70851
  55. C 2.52888 -2.15776 -2.97853
  56. H 2.97316 1.73491 1.24667
  57. H 0.53710 2.15996 1.08132
  58. H 0.37945 -0.75608 -2.06516
  59. H 6.26405 -2.18269 -2.20316
  60. H 5.38687 -3.69347 -3.97852
  61. H 2.91653 -3.66070 -4.47245
  62. H 1.46387 -2.13184 -3.17468
  63. N 4.42769 -1.36014 -1.73757
  64. N 3.02181 0.30915 -0.24667
  65. C 6.00013 5.33753 -3.52816
  66. H 5.09728 5.61815 -4.08286
  67. H 6.25639 6.15997 -2.85567
  68. H 6.80760 5.23312 -4.26235
  69. C 6.80452 4.54459 3.91311
  70. H 7.82468 4.36371 4.27428
  71. H 6.79173 5.52075 3.42154
  72. H 6.15578 4.59268 4.79410
  73. C 5.16195 -5.23339 3.65244
  74. H 4.58092 -6.05060 3.20801
  75. H 6.18536 -5.58759 3.79906
  76. H 4.72501 -5.02755 4.63591
  77. C 11.12544 -2.26147 0.15384
  78. H 11.76864 -1.53263 0.66196
  79. H 11.16441 -3.19675 0.71790
  80. H 11.56079 -2.43805 -0.83588
  81. end
  82. geometry bridge units angstroms print xyz noautoz noautosym
  83. # Bridging ligand
  84. C -1.25383 0.89472 -0.63494
  85. H -1.55969 0.71005 -1.67065
  86. H -1.53119 1.92846 -0.40109
  87. C -2.03274 -0.06932 0.30504
  88. H -1.67393 -1.09321 0.13747
  89. H -1.80393 0.17816 1.34800
  90. end
  91. geometry strc2 units angstroms print xyz noautoz noautosym
  92. C -5.78068 0.54658 0.77080
  93. C -5.46488 -0.58149 -1.24035
  94. C -4.08962 -0.60144 -1.07208
  95. C -3.52745 -0.02754 0.07498
  96. C -4.39698 0.56068 0.99133
  97. C -6.76099 1.12847 1.71171
  98. C -9.01773 1.44797 2.19375
  99. C -8.72275 2.14675 3.35955
  100. C -7.38619 2.34250 3.70110
  101. C -6.39851 1.82938 2.86624
  102. H -5.92997 -1.03856 -2.10518
  103. H -3.47365 -1.08911 -1.82205
  104. H -3.99966 1.00183 1.89856
  105. H -10.04220 1.26904 1.89085
  106. H -9.52969 2.52269 3.97888
  107. H -7.11582 2.88447 4.60187
  108. H -5.35445 1.97553 3.11627
  109. N -8.06719 0.95121 1.38232
  110. N -6.30110 -0.02887 -0.34269
  111. Re -8.48996 -0.26950 -0.41461
  112. Cl -7.96797 -2.18924 1.12754
  113. O -8.93989 2.21896 -2.20842
  114. O -11.53390 -0.63582 0.08731
  115. O -8.53567 -2.17916 -2.85909
  116. C -8.78398 1.27884 -1.53867
  117. C -10.40450 -0.50862 -0.13230
  118. C -8.56120 -1.46210 -1.94733
  119. end
  120.  
  121. geometry hybrid units angstroms print xyz noautoz noautosym
  122. Ru 5.08737 -0.08597 -0.19995 # atom no. 1
  123. C 5.73479 2.76223 -0.71421
  124. C 5.24240 1.69734 -2.72369
  125. C 5.43121 2.86628 -3.44577
  126. C 5.78843 4.04905 -2.78043
  127. C 5.93599 3.96782 -1.39254
  128. C 5.87550 2.61092 0.74878
  129. C 5.70826 1.16114 2.56124
  130. C 6.08225 2.15555 3.45317
  131. C 6.37401 3.44418 2.98152
  132. C 6.25831 3.64864 1.60303
  133. H 4.96626 0.77354 -3.21831
  134. H 5.29790 2.85259 -4.52318
  135. H 6.20815 4.86007 -0.84056
  136. H 5.48017 0.15904 2.90497
  137. H 6.14727 1.92267 4.51159
  138. H 6.47415 4.63044 1.19770
  139. N 5.59949 1.36652 1.23264
  140. N 5.38964 1.62651 -1.38455
  141. C 6.18820 -2.38593 1.31608
  142. C 3.90500 -2.20345 1.72560
  143. C 3.91449 -3.31779 2.55129
  144. C 5.11328 -4.01182 2.77533
  145. C 6.25383 -3.51534 2.13700
  146. C 7.35634 -1.81305 0.61558
  147. C 8.11232 -0.16282 -0.84075
  148. C 9.41727 -0.62657 -0.76584
  149. C 9.72028 -1.73613 0.03786
  150. C 8.65405 -2.32025 0.72850
  151. H 2.98936 -1.65467 1.53830
  152. H 2.98845 -3.64364 3.01501
  153. H 7.20027 -4.02287 2.28348
  154. H 7.85755 0.69203 -1.45638
  155. H 10.19355 -0.12203 -1.33295
  156. H 8.84580 -3.17892 1.36154
  157. N 7.08857 -0.73382 -0.17297
  158. N 5.00996 -1.73115 1.11248
  159. C 2.30494 -0.38799 -1.17508
  160. C 2.36653 1.19722 0.52735
  161. C 1.00014 1.42588 0.42906
  162. C 0.23973 0.71893 -0.51237
  163. C 0.92879 -0.19632 -1.31629
  164. C 3.08764 -1.33416 -1.99566
  165. C 5.20856 -2.19961 -2.44722
  166. C 4.71138 -3.03965 -3.43750
  167. C 3.34337 -3.01890 -3.70851
  168. C 2.52888 -2.15776 -2.97853
  169. H 2.97316 1.73491 1.24667
  170. H 0.53710 2.15996 1.08132
  171. H 0.37945 -0.75608 -2.06516
  172. H 6.26405 -2.18269 -2.20316
  173. H 5.38687 -3.69347 -3.97852
  174. H 2.91653 -3.66070 -4.47245
  175. H 1.46387 -2.13184 -3.17468
  176. N 4.42769 -1.36014 -1.73757
  177. N 3.02181 0.30915 -0.24667
  178. C 6.00013 5.33753 -3.52816
  179. H 5.09728 5.61815 -4.08286
  180. H 6.25639 6.15997 -2.85567
  181. H 6.80760 5.23312 -4.26235
  182. C 6.80452 4.54459 3.91311
  183. H 7.82468 4.36371 4.27428
  184. H 6.79173 5.52075 3.42154
  185. H 6.15578 4.59268 4.79410
  186. C 5.16195 -5.23339 3.65244
  187. H 4.58092 -6.05060 3.20801
  188. H 6.18536 -5.58759 3.79906
  189. H 4.72501 -5.02755 4.63591
  190. C 11.12544 -2.26147 0.15384
  191. H 11.76864 -1.53263 0.66196
  192. H 11.16441 -3.19675 0.71790
  193. H 11.56079 -2.43805 -0.83588 # atom no. 72
  194. C -1.25383 0.89472 -0.63494 # atom no. 73
  195. H -1.55969 0.71005 -1.67065
  196. H -1.53119 1.92846 -0.40109
  197. C -2.03274 -0.06932 0.30504
  198. H -1.67393 -1.09321 0.13747
  199. H -1.80393 0.17816 1.34800 # atom no. 78
  200. C -5.78068 0.54658 0.77080 # atom no. 79
  201. C -5.46488 -0.58149 -1.24035
  202. C -4.08962 -0.60144 -1.07208
  203. C -3.52745 -0.02754 0.07498
  204. C -4.39698 0.56068 0.99133
  205. C -6.76099 1.12847 1.71171
  206. C -9.01773 1.44797 2.19375
  207. C -8.72275 2.14675 3.35955
  208. C -7.38619 2.34250 3.70110
  209. C -6.39851 1.82938 2.86624
  210. H -5.92997 -1.03856 -2.10518
  211. H -3.47365 -1.08911 -1.82205
  212. H -3.99966 1.00183 1.89856
  213. H -10.04220 1.26904 1.89085
  214. H -9.52969 2.52269 3.97888
  215. H -7.11582 2.88447 4.60187
  216. H -5.35445 1.97553 3.11627
  217. N -8.06719 0.95121 1.38232
  218. N -6.30110 -0.02887 -0.34269
  219. Re -8.48996 -0.26950 -0.41461
  220. Cl -7.96797 -2.18924 1.12754
  221. O -8.93989 2.21896 -2.20842
  222. O -11.53390 -0.63582 0.08731
  223. O -8.53567 -2.17916 -2.85909
  224. C -8.78398 1.27884 -1.53867
  225. C -10.40450 -0.50862 -0.13230
  226. C -8.56120 -1.46210 -1.94733 # atom no. 105
  227. end
  228.  
  229. #%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  230. basis
  231. H library 6-31g*
  232. O library 6-31g*
  233. C library 6-31g*
  234. N library 6-31g*
  235. Cl library 6-31g*
  236. Ru library stuttgart_rsc_1997_ecp
  237. Re library stuttgart_rsc_1997_ecp
  238. end
  239.  
  240. ecp
  241. Ru library stuttgart_rsc_1997_ecp
  242. Re library stuttgart_rsc_1997_ecp
  243. end
  244.  
  245. #%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  246. #Fragments for Ru(II) complex
  247. #set geometry strc1
  248. #charge +2
  249. dft
  250. xc b3lyp
  251. direct
  252. maxiter 500
  253. vectors input atomic output strc1.mos
  254. mult 2
  255. odft
  256. end
  257. ##task dft ignore
  258. ##unset geometry strc1
  259.  
  260. #%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  261. #Fragments for bridging ligand
  262. #set geometry bridge
  263. #charge -1
  264. dft
  265. xc b3lyp
  266. maxiter 100
  267. direct
  268. vectors input atomic output bridge.mos
  269. mult 2
  270. odft
  271. end
  272. ##task dft ignore
  273. ##unset geometry bridge
  274.  
  275. #%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  276. #Fragments for strc2
  277. #set geometry strc2
  278. #charge +1
  279. dft
  280. xc b3lyp
  281. direct
  282. maxiter 500
  283. vectors input atomic output strc2.mos
  284. mult 1
  285. end
  286. ##task dft ignore
  287. ##unset geometry strc2
  288.  
  289. #%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  290. #Ground state DFT for Hybrid
  291. #set geometry hybrid
  292. #charge +2
  293. #dft
  294. # xc b3lyp
  295. # direct
  296. # maxiter 500
  297. # mult 1
  298. #end
  299. #task dft ignore
  300.  
  301. #%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  302. #defining constraint for cDFT calculation
  303. set geometry hybrid
  304. charge +2 ## total charge of hybrid complex
  305. dft
  306. xc b3lyp
  307. direct
  308. vectors input fragment strc1.mos bridge.mos strc2.mos output hybrid.mos
  309. mult 1
  310.  
  311. ##Ru [Kr] 4d7 5s1
  312. ##Ru(II) [Kr] 4d6
  313. ##Re [Xe] 5d5 6s2
  314. ##Re(I) [Xe] 5d5 6s1
  315.  
  316. cdft 1 72 charge +2.0 #Ru(II)
  317. cdft 1 72 spin 1 # excess spin
  318. cdft 73 78 charge -1.0
  319. cdft 73 78 spin 1
  320. cdft 79 105 charge +1.0 #Re(I)
  321. cdft 79 105 spin 0 # excess spin
  322.  
  323. convergence nolevelshifting
  324.  
  325. end
  326.  
  327. set dft:cdft_maxiter 500
  328. task dft ignore
  329.  
  330. #%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  331. memory total 36 GB
  332.  
  333. scratch_dir /temp/
  334.  
  335.  
  336.  
  337.  
  338.  
  339. ================================================================================
  340.  
  341.  
  342.  
  343.  
  344.  
  345.  
  346. Northwest Computational Chemistry Package (NWChem) 6.1
  347. ------------------------------------------------------
  348.  
  349.  
  350. Environmental Molecular Sciences Laboratory
  351. Pacific Northwest National Laboratory
  352. Richland, WA 99352
  353.  
  354. Copyright (c) 1994-2010
  355. Pacific Northwest National Laboratory
  356. Battelle Memorial Institute
  357.  
  358. NWChem is an open-source computational chemistry package
  359. distributed under the terms of the
  360. Educational Community License (ECL) 2.0
  361. A copy of the license is included with this distribution
  362. in the LICENSE.TXT file
  363.  
  364. ACKNOWLEDGMENT
  365. --------------
  366.  
  367. This software and its documentation were developed at the
  368. EMSL at Pacific Northwest National Laboratory, a multiprogram
  369. national laboratory, operated for the U.S. Department of Energy
  370. by Battelle under Contract Number DE-AC05-76RL01830. Support
  371. for this work was provided by the Department of Energy Office
  372. of Biological and Environmental Research, Office of Basic
  373. Energy Sciences, and the Office of Advanced Scientific Computing.
  374.  
  375.  
  376. Job information
  377. ---------------
  378.  
  379. hostname = q121
  380. program = nwchem
  381. date = Fri Jan 20 02:56:09 2017
  382.  
  383. compiled = Wed_Dec_26_00:12:44_2012
  384. source = /build/nwchem-HcVZSE/nwchem-6.1
  385. nwchem branch = 6.1
  386. input = Combine.nw
  387. prefix = Combine-cDFT-before-ET.
  388. data base = ./Combine-cDFT-before-ET.db
  389. status = startup
  390. nproc = 1
  391. time left = -1s
  392.  
  393.  
  394.  
  395. Memory information
  396. ------------------
  397.  
  398. heap = 1207959553 doubles = 9216.0 Mbytes
  399. stack = 1207959553 doubles = 9216.0 Mbytes
  400. global = 2415919104 doubles = 18432.0 Mbytes (distinct from heap & stack)
  401. total = 4831838210 doubles = 36864.0 Mbytes
  402. verify = yes
  403. hardfail = no
  404.  
  405.  
  406. Directory information
  407. ---------------------
  408.  
  409. 0 permanent = .
  410. 0 scratch = /temp/nutt/nwchem
  411.  
  412.  
  413.  
  414.  
  415. NWChem Input Module
  416. -------------------
  417.  
  418.  
  419. Test of cDFT
  420. ---------------------------------------------------------------------------
  421.  
  422. Scaling coordinates for geometry "strc1" by 1.889725989
  423. (inverse scale = 0.529177249)
  424.  
  425.  
  426.  
  427. Geometry "strc1" -> ""
  428. ----------------------
  429.  
  430. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  431.  
  432. No. Tag Charge X Y Z
  433. ---- ---------------- ---------- -------------- -------------- --------------
  434. 1 Ru 44.0000 -0.24709156 -0.06397548 -0.12850555
  435. 2 C 6.0000 0.40032844 2.78422452 -0.64276555
  436. 3 C 6.0000 -0.09206156 1.71933452 -2.65224555
  437. 4 C 6.0000 0.09674844 2.88827452 -3.37432555
  438. 5 C 6.0000 0.45396844 4.07104452 -2.70898555
  439. 6 C 6.0000 0.60152844 3.98981452 -1.32109555
  440. 7 C 6.0000 0.54103844 2.63291452 0.82022445
  441. 8 C 6.0000 0.37379844 1.18313452 2.63268445
  442. 9 C 6.0000 0.74778844 2.17754452 3.52461445
  443. 10 C 6.0000 1.03954844 3.46617452 3.05296445
  444. 11 C 6.0000 0.92384844 3.67063452 1.67447445
  445. 12 H 1.0000 -0.36820156 0.79553452 -3.14686555
  446. 13 H 1.0000 -0.03656156 2.87458452 -4.45173555
  447. 14 H 1.0000 0.87368844 4.88206452 -0.76911555
  448. 15 H 1.0000 0.14570844 0.18103452 2.97641445
  449. 16 H 1.0000 0.81280844 1.94466452 4.58303445
  450. 17 H 1.0000 1.13968844 4.65243452 1.26914445
  451. 18 N 7.0000 0.26502844 1.38851452 1.30408445
  452. 19 N 7.0000 0.05517844 1.64850452 -1.31310555
  453. 20 C 6.0000 0.85373844 -2.36393548 1.38752445
  454. 21 C 6.0000 -1.42946156 -2.18145548 1.79704445
  455. 22 C 6.0000 -1.41997156 -3.29579548 2.62273445
  456. 23 C 6.0000 -0.22118156 -3.98982548 2.84677445
  457. 24 C 6.0000 0.91936844 -3.49334548 2.20844445
  458. 25 C 6.0000 2.02187844 -1.79105548 0.68702445
  459. 26 C 6.0000 2.77785844 -0.14082548 -0.76930555
  460. 27 C 6.0000 4.08280844 -0.60457548 -0.69439555
  461. 28 C 6.0000 4.38581844 -1.71413548 0.10930445
  462. 29 C 6.0000 3.31958844 -2.29825548 0.79994445
  463. 30 H 1.0000 -2.34510156 -1.63267548 1.60974445
  464. 31 H 1.0000 -2.34601156 -3.62164548 3.08645445
  465. 32 H 1.0000 1.86580844 -4.00087548 2.35492445
  466. 33 H 1.0000 2.52308844 0.71402452 -1.38493555
  467. 34 H 1.0000 4.85908844 -0.10003548 -1.26150555
  468. 35 H 1.0000 3.51133844 -3.15692548 1.43298445
  469. 36 N 7.0000 1.75410844 -0.71182548 -0.10152555
  470. 37 N 7.0000 -0.32450156 -1.70915548 1.18392445
  471. 38 C 6.0000 -3.02952156 -0.36599548 -1.10363555
  472. 39 C 6.0000 -2.96793156 1.21921452 0.59879445
  473. 40 C 6.0000 -4.33432156 1.44787452 0.50050445
  474. 41 C 6.0000 -5.09473156 0.74092452 -0.44092555
  475. 42 C 6.0000 -4.40567156 -0.17432548 -1.24484555
  476. 43 C 6.0000 -2.24682156 -1.31216548 -1.92421555
  477. 44 C 6.0000 -0.12590156 -2.17761548 -2.37577555
  478. 45 C 6.0000 -0.62308156 -3.01765548 -3.36605555
  479. 46 C 6.0000 -1.99109156 -2.99690548 -3.63706555
  480. 47 C 6.0000 -2.80558156 -2.13576548 -2.90708555
  481. 48 H 1.0000 -2.36130156 1.75690452 1.31811445
  482. 49 H 1.0000 -4.79736156 2.18195452 1.15276445
  483. 50 H 1.0000 -4.95501156 -0.73408548 -1.99371555
  484. 51 H 1.0000 0.92958844 -2.16069548 -2.13171555
  485. 52 H 1.0000 0.05240844 -3.67147548 -3.90707555
  486. 53 H 1.0000 -2.41793156 -3.63870548 -4.40100555
  487. 54 H 1.0000 -3.87059156 -2.10984548 -3.10323555
  488. 55 N 7.0000 -0.90677156 -1.33814548 -1.66612555
  489. 56 N 7.0000 -2.31265156 0.33114452 -0.17522555
  490. 57 C 6.0000 0.66566844 5.35952452 -3.45671555
  491. 58 H 1.0000 -0.23718156 5.64014452 -4.01141555
  492. 59 H 1.0000 0.92192844 6.18196452 -2.78422555
  493. 60 H 1.0000 1.47313844 5.25511452 -4.19090555
  494. 61 C 6.0000 1.47005844 4.56658452 3.98455445
  495. 62 H 1.0000 2.49021844 4.38570452 4.34572445
  496. 63 H 1.0000 1.45726844 5.54274452 3.49298445
  497. 64 H 1.0000 0.82131844 4.61467452 4.86554445
  498. 65 C 6.0000 -0.17251156 -5.21139548 3.72388445
  499. 66 H 1.0000 -0.75354156 -6.02860548 3.27945445
  500. 67 H 1.0000 0.85089844 -5.56559548 3.87050445
  501. 68 H 1.0000 -0.60945156 -5.00555548 4.70735445
  502. 69 C 6.0000 5.79097844 -2.23947548 0.22528445
  503. 70 H 1.0000 6.43417844 -1.51063548 0.73340445
  504. 71 H 1.0000 5.82994844 -3.17475548 0.78934445
  505. 72 H 1.0000 6.22632844 -2.41605548 -0.76443555
  506.  
  507. Atomic Mass
  508. -----------
  509.  
  510. Ru 101.903700
  511. C 12.000000
  512. H 1.007825
  513. N 14.003070
  514.  
  515.  
  516. Effective nuclear repulsion energy (a.u.) 6246.1586007949
  517.  
  518. Nuclear Dipole moment (a.u.)
  519. ----------------------------
  520. X Y Z
  521. ---------------- ---------------- ----------------
  522. -0.0000000000 0.0000000000 -0.0000000000
  523.  
  524.  
  525. XYZ format geometry
  526. -------------------
  527. 72
  528. strc1
  529. Ru -0.24709156 -0.06397548 -0.12850555
  530. C 0.40032844 2.78422452 -0.64276555
  531. C -0.09206156 1.71933452 -2.65224555
  532. C 0.09674844 2.88827452 -3.37432555
  533. C 0.45396844 4.07104452 -2.70898555
  534. C 0.60152844 3.98981452 -1.32109555
  535. C 0.54103844 2.63291452 0.82022445
  536. C 0.37379844 1.18313452 2.63268445
  537. C 0.74778844 2.17754452 3.52461445
  538. C 1.03954844 3.46617452 3.05296445
  539. C 0.92384844 3.67063452 1.67447445
  540. H -0.36820156 0.79553452 -3.14686555
  541. H -0.03656156 2.87458452 -4.45173555
  542. H 0.87368844 4.88206452 -0.76911555
  543. H 0.14570844 0.18103452 2.97641445
  544. H 0.81280844 1.94466452 4.58303445
  545. H 1.13968844 4.65243452 1.26914445
  546. N 0.26502844 1.38851452 1.30408445
  547. N 0.05517844 1.64850452 -1.31310555
  548. C 0.85373844 -2.36393548 1.38752445
  549. C -1.42946156 -2.18145548 1.79704445
  550. C -1.41997156 -3.29579548 2.62273445
  551. C -0.22118156 -3.98982548 2.84677445
  552. C 0.91936844 -3.49334548 2.20844445
  553. C 2.02187844 -1.79105548 0.68702445
  554. C 2.77785844 -0.14082548 -0.76930555
  555. C 4.08280844 -0.60457548 -0.69439555
  556. C 4.38581844 -1.71413548 0.10930445
  557. C 3.31958844 -2.29825548 0.79994445
  558. H -2.34510156 -1.63267548 1.60974445
  559. H -2.34601156 -3.62164548 3.08645445
  560. H 1.86580844 -4.00087548 2.35492445
  561. H 2.52308844 0.71402452 -1.38493555
  562. H 4.85908844 -0.10003548 -1.26150555
  563. H 3.51133844 -3.15692548 1.43298445
  564. N 1.75410844 -0.71182548 -0.10152555
  565. N -0.32450156 -1.70915548 1.18392445
  566. C -3.02952156 -0.36599548 -1.10363555
  567. C -2.96793156 1.21921452 0.59879445
  568. C -4.33432156 1.44787452 0.50050445
  569. C -5.09473156 0.74092452 -0.44092555
  570. C -4.40567156 -0.17432548 -1.24484555
  571. C -2.24682156 -1.31216548 -1.92421555
  572. C -0.12590156 -2.17761548 -2.37577555
  573. C -0.62308156 -3.01765548 -3.36605555
  574. C -1.99109156 -2.99690548 -3.63706555
  575. C -2.80558156 -2.13576548 -2.90708555
  576. H -2.36130156 1.75690452 1.31811445
  577. H -4.79736156 2.18195452 1.15276445
  578. H -4.95501156 -0.73408548 -1.99371555
  579. H 0.92958844 -2.16069548 -2.13171555
  580. H 0.05240844 -3.67147548 -3.90707555
  581. H -2.41793156 -3.63870548 -4.40100555
  582. H -3.87059156 -2.10984548 -3.10323555
  583. N -0.90677156 -1.33814548 -1.66612555
  584. N -2.31265156 0.33114452 -0.17522555
  585. C 0.66566844 5.35952452 -3.45671555
  586. H -0.23718156 5.64014452 -4.01141555
  587. H 0.92192844 6.18196452 -2.78422555
  588. H 1.47313844 5.25511452 -4.19090555
  589. C 1.47005844 4.56658452 3.98455445
  590. H 2.49021844 4.38570452 4.34572445
  591. H 1.45726844 5.54274452 3.49298445
  592. H 0.82131844 4.61467452 4.86554445
  593. C -0.17251156 -5.21139548 3.72388445
  594. H -0.75354156 -6.02860548 3.27945445
  595. H 0.85089844 -5.56559548 3.87050445
  596. H -0.60945156 -5.00555548 4.70735445
  597. C 5.79097844 -2.23947548 0.22528445
  598. H 6.43417844 -1.51063548 0.73340445
  599. H 5.82994844 -3.17475548 0.78934445
  600. H 6.22632844 -2.41605548 -0.76443555
  601.  
  602. ==============================================================================
  603. internuclear distances
  604. ------------------------------------------------------------------------------
  605. center one | center two | atomic units | angstroms
  606. ------------------------------------------------------------------------------
  607. 4 C | 3 C | 2.62085 | 1.38689
  608. 5 C | 4 C | 2.65184 | 1.40329
  609. 6 C | 2 C | 2.64160 | 1.39788
  610. 6 C | 5 C | 2.64198 | 1.39807
  611. 7 C | 2 C | 2.79209 | 1.47751
  612. 9 C | 8 C | 2.62138 | 1.38718
  613. 10 C | 9 C | 2.65111 | 1.40291
  614. 11 C | 7 C | 2.64099 | 1.39755
  615. 11 C | 10 C | 2.64253 | 1.39837
  616. 12 H | 3 C | 2.04781 | 1.08366
  617. 13 H | 4 C | 2.05170 | 1.08571
  618. 14 H | 6 C | 2.04829 | 1.08391
  619. 15 H | 8 C | 2.04787 | 1.08369
  620. 16 H | 9 C | 2.05165 | 1.08569
  621. 17 H | 11 C | 2.04825 | 1.08389
  622. 18 N | 1 Ru | 3.97486 | 2.10340
  623. 18 N | 7 C | 2.57643 | 1.36339
  624. 18 N | 8 C | 2.54881 | 1.34877
  625. 19 N | 1 Ru | 3.97617 | 2.10410
  626. 19 N | 2 C | 2.57610 | 1.36321
  627. 19 N | 3 C | 2.54937 | 1.34907
  628. 22 C | 21 C | 2.62094 | 1.38694
  629. 23 C | 22 C | 2.65166 | 1.40320
  630. 24 C | 20 C | 2.64142 | 1.39778
  631. 24 C | 23 C | 2.64211 | 1.39815
  632. 25 C | 20 C | 2.79235 | 1.47765
  633. 27 C | 26 C | 2.62091 | 1.38693
  634. 28 C | 27 C | 2.65160 | 1.40317
  635. 29 C | 25 C | 2.64160 | 1.39787
  636. 29 C | 28 C | 2.64226 | 1.39822
  637. 30 H | 21 C | 2.04810 | 1.08381
  638. 31 H | 22 C | 2.05169 | 1.08571
  639. 32 H | 24 C | 2.04823 | 1.08388
  640. 33 H | 26 C | 2.04813 | 1.08382
  641. 34 H | 27 C | 2.05171 | 1.08572
  642. 35 H | 29 C | 2.04826 | 1.08389
  643. 36 N | 1 Ru | 3.97528 | 2.10363
  644. 36 N | 25 C | 2.57603 | 1.36318
  645. 36 N | 26 C | 2.54940 | 1.34909
  646. 37 N | 1 Ru | 3.97969 | 2.10596
  647. 37 N | 20 C | 2.57616 | 1.36325
  648. 37 N | 21 C | 2.54932 | 1.34904
  649. 40 C | 39 C | 2.62459 | 1.38887
  650. 41 C | 40 C | 2.64851 | 1.40153
  651. 42 C | 38 C | 2.63917 | 1.39659
  652. 42 C | 41 C | 2.64479 | 1.39956
  653. 43 C | 38 C | 2.79092 | 1.47689
  654. 45 C | 44 C | 2.62768 | 1.39051
  655. 46 C | 45 C | 2.63570 | 1.39475
  656. 47 C | 43 C | 2.64330 | 1.39877
  657. 47 C | 46 C | 2.63061 | 1.39206
  658. 48 H | 39 C | 2.04801 | 1.08376
  659. 49 H | 40 C | 2.05166 | 1.08569
  660. 50 H | 42 C | 2.04921 | 1.08439
  661. 51 H | 44 C | 2.04746 | 1.08347
  662. 52 H | 45 C | 2.04970 | 1.08465
  663. 53 H | 46 C | 2.05077 | 1.08522
  664. 54 H | 47 C | 2.04701 | 1.08323
  665. 55 N | 1 Ru | 3.97425 | 2.10308
  666. 55 N | 43 C | 2.57933 | 1.36492
  667. 55 N | 44 C | 2.54803 | 1.34836
  668. 56 N | 1 Ru | 3.97510 | 2.10353
  669. 56 N | 38 C | 2.57853 | 1.36450
  670. 56 N | 39 C | 2.54739 | 1.34802
  671. 57 C | 5 C | 2.84346 | 1.50469
  672. 58 H | 57 C | 2.07145 | 1.09617
  673. 59 H | 57 C | 2.06519 | 1.09285
  674. 60 H | 57 C | 2.07177 | 1.09633
  675. 61 C | 10 C | 2.84346 | 1.50469
  676. 62 H | 61 C | 2.07344 | 1.09722
  677. 63 H | 61 C | 2.06551 | 1.09302
  678. 64 H | 61 C | 2.06950 | 1.09513
  679. 65 C | 23 C | 2.84335 | 1.50463
  680. 66 H | 65 C | 2.07263 | 1.09679
  681. 67 H | 65 C | 2.06519 | 1.09285
  682. 68 H | 65 C | 2.07052 | 1.09567
  683. 69 C | 28 C | 2.84334 | 1.50463
  684. 70 H | 69 C | 2.07276 | 1.09686
  685. 71 H | 69 C | 2.06528 | 1.09290
  686. 72 H | 69 C | 2.07031 | 1.09556
  687. ------------------------------------------------------------------------------
  688. number of included internuclear distances: 80
  689. ==============================================================================
  690.  
  691.  
  692.  
  693. ==============================================================================
  694. internuclear angles
  695. ------------------------------------------------------------------------------
  696. center 1 | center 2 | center 3 | degrees
  697. ------------------------------------------------------------------------------
  698. 18 N | 1 Ru | 19 N | 77.67
  699. 18 N | 1 Ru | 36 N | 88.41
  700. 18 N | 1 Ru | 37 N | 97.12
  701. 18 N | 1 Ru | 55 N | 173.07
  702. 18 N | 1 Ru | 56 N | 97.15
  703. 19 N | 1 Ru | 36 N | 96.96
  704. 19 N | 1 Ru | 37 N | 172.72
  705. 19 N | 1 Ru | 55 N | 97.27
  706. 19 N | 1 Ru | 56 N | 88.61
  707. 36 N | 1 Ru | 37 N | 77.67
  708. 36 N | 1 Ru | 55 N | 96.96
  709. 36 N | 1 Ru | 56 N | 172.87
  710. 37 N | 1 Ru | 55 N | 88.33
  711. 37 N | 1 Ru | 56 N | 97.15
  712. 55 N | 1 Ru | 56 N | 77.85
  713. 6 C | 2 C | 7 C | 123.72
  714. 6 C | 2 C | 19 N | 121.09
  715. 7 C | 2 C | 19 N | 115.19
  716. 4 C | 3 C | 12 H | 121.04
  717. 4 C | 3 C | 19 N | 123.11
  718. 12 H | 3 C | 19 N | 115.86
  719. 3 C | 4 C | 5 C | 119.88
  720. 3 C | 4 C | 13 H | 119.30
  721. 5 C | 4 C | 13 H | 120.82
  722. 4 C | 5 C | 6 C | 116.65
  723. 4 C | 5 C | 57 C | 121.46
  724. 6 C | 5 C | 57 C | 121.88
  725. 2 C | 6 C | 5 C | 121.11
  726. 2 C | 6 C | 14 H | 119.93
  727. 5 C | 6 C | 14 H | 118.96
  728. 2 C | 7 C | 11 C | 123.73
  729. 2 C | 7 C | 18 N | 115.19
  730. 11 C | 7 C | 18 N | 121.08
  731. 9 C | 8 C | 15 H | 121.04
  732. 9 C | 8 C | 18 N | 123.09
  733. 15 H | 8 C | 18 N | 115.87
  734. 8 C | 9 C | 10 C | 119.89
  735. 8 C | 9 C | 16 H | 119.29
  736. 10 C | 9 C | 16 H | 120.82
  737. 9 C | 10 C | 11 C | 116.65
  738. 9 C | 10 C | 61 C | 121.54
  739. 11 C | 10 C | 61 C | 121.81
  740. 7 C | 11 C | 10 C | 121.11
  741. 7 C | 11 C | 17 H | 119.90
  742. 10 C | 11 C | 17 H | 118.99
  743. 1 Ru | 18 N | 7 C | 115.97
  744. 1 Ru | 18 N | 8 C | 125.83
  745. 7 C | 18 N | 8 C | 118.18
  746. 1 Ru | 19 N | 2 C | 115.95
  747. 1 Ru | 19 N | 3 C | 125.87
  748. 2 C | 19 N | 3 C | 118.16
  749. 24 C | 20 C | 25 C | 123.68
  750. 24 C | 20 C | 37 N | 121.09
  751. 25 C | 20 C | 37 N | 115.23
  752. 22 C | 21 C | 30 H | 121.03
  753. 22 C | 21 C | 37 N | 123.11
  754. 30 H | 21 C | 37 N | 115.86
  755. 21 C | 22 C | 23 C | 119.89
  756. 21 C | 22 C | 31 H | 119.31
  757. 23 C | 22 C | 31 H | 120.80
  758. 22 C | 23 C | 24 C | 116.64
  759. 22 C | 23 C | 65 C | 121.48
  760. 24 C | 23 C | 65 C | 121.87
  761. 20 C | 24 C | 23 C | 121.11
  762. 20 C | 24 C | 32 H | 119.92
  763. 23 C | 24 C | 32 H | 118.97
  764. 20 C | 25 C | 29 C | 123.71
  765. 20 C | 25 C | 36 N | 115.21
  766. 29 C | 25 C | 36 N | 121.09
  767. 27 C | 26 C | 33 H | 121.04
  768. 27 C | 26 C | 36 N | 123.07
  769. 33 H | 26 C | 36 N | 115.89
  770. 26 C | 27 C | 28 C | 119.90
  771. 26 C | 27 C | 34 H | 119.28
  772. 28 C | 27 C | 34 H | 120.81
  773. 27 C | 28 C | 29 C | 116.65
  774. 27 C | 28 C | 69 C | 121.46
  775. 29 C | 28 C | 69 C | 121.88
  776. 25 C | 29 C | 28 C | 121.09
  777. 25 C | 29 C | 35 H | 119.92
  778. 28 C | 29 C | 35 H | 118.98
  779. 1 Ru | 36 N | 25 C | 115.98
  780. 1 Ru | 36 N | 26 C | 125.82
  781. 25 C | 36 N | 26 C | 118.19
  782. 1 Ru | 37 N | 20 C | 115.88
  783. 1 Ru | 37 N | 21 C | 125.93
  784. 20 C | 37 N | 21 C | 118.16
  785. 42 C | 38 C | 43 C | 123.64
  786. 42 C | 38 C | 56 N | 121.09
  787. 43 C | 38 C | 56 N | 115.27
  788. 40 C | 39 C | 48 H | 121.06
  789. 40 C | 39 C | 56 N | 123.10
  790. 48 H | 39 C | 56 N | 115.84
  791. 39 C | 40 C | 41 C | 119.89
  792. 39 C | 40 C | 49 H | 119.23
  793. 41 C | 40 C | 49 H | 120.88
  794. 40 C | 41 C | 42 C | 116.65
  795. 38 C | 42 C | 41 C | 121.12
  796. 38 C | 42 C | 50 H | 119.88
  797. 41 C | 42 C | 50 H | 119.00
  798. 38 C | 43 C | 47 C | 123.77
  799. 38 C | 43 C | 55 N | 115.31
  800. 47 C | 43 C | 55 N | 120.92
  801. 45 C | 44 C | 51 H | 121.21
  802. 45 C | 44 C | 55 N | 122.95
  803. 51 H | 44 C | 55 N | 115.84
  804. 44 C | 45 C | 46 C | 118.69
  805. 44 C | 45 C | 52 H | 119.78
  806. 46 C | 45 C | 52 H | 121.53
  807. 45 C | 46 C | 47 C | 118.76
  808. 45 C | 46 C | 53 H | 120.91
  809. 47 C | 46 C | 53 H | 120.32
  810. 43 C | 47 C | 46 C | 119.93
  811. 43 C | 47 C | 54 H | 120.39
  812. 46 C | 47 C | 54 H | 119.68
  813. 1 Ru | 55 N | 43 C | 115.76
  814. 1 Ru | 55 N | 44 C | 125.47
  815. 43 C | 55 N | 44 C | 118.74
  816. 1 Ru | 56 N | 38 C | 115.79
  817. 1 Ru | 56 N | 39 C | 126.04
  818. 38 C | 56 N | 39 C | 118.16
  819. 5 C | 57 C | 58 H | 110.78
  820. 5 C | 57 C | 59 H | 111.82
  821. 5 C | 57 C | 60 H | 110.78
  822. 58 H | 57 C | 59 H | 108.17
  823. 58 H | 57 C | 60 H | 106.99
  824. 59 H | 57 C | 60 H | 108.12
  825. 10 C | 61 C | 62 H | 110.44
  826. 10 C | 61 C | 63 H | 111.80
  827. 10 C | 61 C | 64 H | 111.14
  828. 62 H | 61 C | 63 H | 107.83
  829. 62 H | 61 C | 64 H | 107.05
  830. 63 H | 61 C | 64 H | 108.40
  831. 23 C | 65 C | 66 H | 110.58
  832. 23 C | 65 C | 67 H | 111.82
  833. 23 C | 65 C | 68 H | 110.97
  834. 66 H | 65 C | 67 H | 108.00
  835. 66 H | 65 C | 68 H | 107.00
  836. 67 H | 65 C | 68 H | 108.30
  837. 28 C | 69 C | 70 H | 110.57
  838. 28 C | 69 C | 71 H | 111.83
  839. 28 C | 69 C | 72 H | 110.96
  840. 70 H | 69 C | 71 H | 107.98
  841. 70 H | 69 C | 72 H | 107.01
  842. 71 H | 69 C | 72 H | 108.31
  843. ------------------------------------------------------------------------------
  844. number of included internuclear angles: 145
  845. ==============================================================================
  846.  
  847.  
  848.  
  849.  
  850. Scaling coordinates for geometry "bridge" by 1.889725989
  851. (inverse scale = 0.529177249)
  852.  
  853.  
  854.  
  855. Geometry "bridge" -> " "
  856. ----------------------------
  857.  
  858. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  859.  
  860. No. Tag Charge X Y Z
  861. ---- ---------------- ---------- -------------- -------------- --------------
  862. 1 C 6.0000 0.38918000 0.47747875 -0.47458563
  863. 2 H 1.0000 0.08332000 0.29280875 -1.51029563
  864. 3 H 1.0000 0.11182000 1.51121875 -0.24073563
  865. 4 C 6.0000 -0.38973000 -0.48656125 0.46539438
  866. 5 H 1.0000 -0.03092000 -1.51045125 0.29782438
  867. 6 H 1.0000 -0.16092000 -0.23908125 1.50835438
  868.  
  869. Atomic Mass
  870. -----------
  871.  
  872. C 12.000000
  873. H 1.007825
  874.  
  875.  
  876. Effective nuclear repulsion energy (a.u.) 31.0324321694
  877.  
  878. Nuclear Dipole moment (a.u.)
  879. ----------------------------
  880. X Y Z
  881. ---------------- ---------------- ----------------
  882. 0.0000000000 0.0000000000 -0.0000000000
  883.  
  884.  
  885. XYZ format geometry
  886. -------------------
  887. 6
  888. bridge
  889. C 0.38918000 0.47747875 -0.47458563
  890. H 0.08332000 0.29280875 -1.51029563
  891. H 0.11182000 1.51121875 -0.24073563
  892. C -0.38973000 -0.48656125 0.46539438
  893. H -0.03092000 -1.51045125 0.29782438
  894. H -0.16092000 -0.23908125 1.50835438
  895.  
  896. ==============================================================================
  897. internuclear distances
  898. ------------------------------------------------------------------------------
  899. center one | center two | atomic units | angstroms
  900. ------------------------------------------------------------------------------
  901. 2 H | 1 C | 2.07039 | 1.09560
  902. 3 H | 1 C | 2.07029 | 1.09555
  903. 4 C | 1 C | 2.93950 | 1.55552
  904. 5 H | 4 C | 2.07455 | 1.09780
  905. 6 H | 4 C | 2.07127 | 1.09607
  906. ------------------------------------------------------------------------------
  907. number of included internuclear distances: 5
  908. ==============================================================================
  909.  
  910.  
  911.  
  912. ==============================================================================
  913. internuclear angles
  914. ------------------------------------------------------------------------------
  915. center 1 | center 2 | center 3 | degrees
  916. ------------------------------------------------------------------------------
  917. 2 H | 1 C | 3 H | 106.87
  918. 2 H | 1 C | 4 C | 109.09
  919. 3 H | 1 C | 4 C | 109.21
  920. 1 C | 4 C | 5 H | 108.79
  921. 1 C | 4 C | 6 H | 109.30
  922. 5 H | 4 C | 6 H | 106.71
  923. ------------------------------------------------------------------------------
  924. number of included internuclear angles: 6
  925. ==============================================================================
  926.  
  927.  
  928.  
  929.  
  930. Scaling coordinates for geometry "strc2" by 1.889725989
  931. (inverse scale = 0.529177249)
  932.  
  933.  
  934.  
  935. Geometry "strc2" -> " "
  936. ----------------------------
  937.  
  938. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  939.  
  940. No. Tag Charge X Y Z
  941. ---- ---------------- ---------- -------------- -------------- --------------
  942. 1 C 6.0000 2.06152651 0.54479205 0.65219619
  943. 2 C 6.0000 2.37732651 -0.58327795 -1.35895381
  944. 3 C 6.0000 3.75258651 -0.60322795 -1.19068381
  945. 4 C 6.0000 4.31475651 -0.02932795 -0.04362381
  946. 5 C 6.0000 3.44522651 0.55889205 0.87272619
  947. 6 C 6.0000 1.08121651 1.12668205 1.59310619
  948. 7 C 6.0000 -1.17552349 1.44618205 2.07514619
  949. 8 C 6.0000 -0.88054349 2.14496205 3.24094619
  950. 9 C 6.0000 0.45601651 2.34071205 3.58249619
  951. 10 C 6.0000 1.44369651 1.82759205 2.74763619
  952. 11 H 1.0000 1.91223651 -1.04034795 -2.22378381
  953. 12 H 1.0000 4.36855651 -1.09089795 -1.94065381
  954. 13 H 1.0000 3.84254651 1.00004205 1.77995619
  955. 14 H 1.0000 -2.19999349 1.26725205 1.77224619
  956. 15 H 1.0000 -1.68748349 2.52090205 3.86027619
  957. 16 H 1.0000 0.72638651 2.88268205 4.48326619
  958. 17 H 1.0000 2.48775651 1.97374205 2.99766619
  959. 18 N 7.0000 -0.22498349 0.94942205 1.26371619
  960. 19 N 7.0000 1.54110651 -0.03065795 -0.46129381
  961. 20 Re 75.0000 -0.64775349 -0.27128795 -0.53321381
  962. 21 Cl 17.0000 -0.12576349 -2.19102795 1.00893619
  963. 22 O 8.0000 -1.09768349 2.21717205 -2.32702381
  964. 23 O 8.0000 -3.69169349 -0.63760795 -0.03129381
  965. 24 O 8.0000 -0.69346349 -2.18094795 -2.97769381
  966. 25 C 6.0000 -0.94177349 1.27705205 -1.65727381
  967. 26 C 6.0000 -2.56229349 -0.51040795 -0.25090381
  968. 27 C 6.0000 -0.71899349 -1.46388795 -2.06593381
  969.  
  970. Atomic Mass
  971. -----------
  972.  
  973. C 12.000000
  974. H 1.007825
  975. N 14.003070
  976. Re 186.956000
  977. Cl 34.968850
  978. O 15.994910
  979.  
  980.  
  981. Effective nuclear repulsion energy (a.u.) 3249.1838780724
  982.  
  983. Nuclear Dipole moment (a.u.)
  984. ----------------------------
  985. X Y Z
  986. ---------------- ---------------- ----------------
  987. 0.0000000000 -0.0000000000 0.0000000000
  988.  
  989.  
  990. XYZ format geometry
  991. -------------------
  992. 27
  993. strc2
  994. C 2.06152651 0.54479205 0.65219619
  995. C 2.37732651 -0.58327795 -1.35895381
  996. C 3.75258651 -0.60322795 -1.19068381
  997. C 4.31475651 -0.02932795 -0.04362381
  998. C 3.44522651 0.55889205 0.87272619
  999. C 1.08121651 1.12668205 1.59310619
  1000. C -1.17552349 1.44618205 2.07514619
  1001. C -0.88054349 2.14496205 3.24094619
  1002. C 0.45601651 2.34071205 3.58249619
  1003. C 1.44369651 1.82759205 2.74763619
  1004. H 1.91223651 -1.04034795 -2.22378381
  1005. H 4.36855651 -1.09089795 -1.94065381
  1006. H 3.84254651 1.00004205 1.77995619
  1007. H -2.19999349 1.26725205 1.77224619
  1008. H -1.68748349 2.52090205 3.86027619
  1009. H 0.72638651 2.88268205 4.48326619
  1010. H 2.48775651 1.97374205 2.99766619
  1011. N -0.22498349 0.94942205 1.26371619
  1012. N 1.54110651 -0.03065795 -0.46129381
  1013. Re -0.64775349 -0.27128795 -0.53321381
  1014. Cl -0.12576349 -2.19102795 1.00893619
  1015. O -1.09768349 2.21717205 -2.32702381
  1016. O -3.69169349 -0.63760795 -0.03129381
  1017. O -0.69346349 -2.18094795 -2.97769381
  1018. C -0.94177349 1.27705205 -1.65727381
  1019. C -2.56229349 -0.51040795 -0.25090381
  1020. C -0.71899349 -1.46388795 -2.06593381
  1021.  
  1022. ==============================================================================
  1023. internuclear distances
  1024. ------------------------------------------------------------------------------
  1025. center one | center two | atomic units | angstroms
  1026. ------------------------------------------------------------------------------
  1027. 3 C | 2 C | 2.61852 | 1.38566
  1028. 4 C | 3 C | 2.64639 | 1.40041
  1029. 5 C | 1 C | 2.64795 | 1.40123
  1030. 5 C | 4 C | 2.63329 | 1.39348
  1031. 6 C | 1 C | 2.79329 | 1.47815
  1032. 8 C | 7 C | 2.62828 | 1.39083
  1033. 9 C | 8 C | 2.63301 | 1.39333
  1034. 10 C | 6 C | 2.64265 | 1.39843
  1035. 10 C | 9 C | 2.62923 | 1.39133
  1036. 11 H | 2 C | 2.04680 | 1.08312
  1037. 12 H | 3 C | 2.05250 | 1.08614
  1038. 13 H | 5 C | 2.04889 | 1.08422
  1039. 14 H | 7 C | 2.04693 | 1.08319
  1040. 15 H | 8 C | 2.04933 | 1.08446
  1041. 16 H | 9 C | 2.05122 | 1.08546
  1042. 17 H | 10 C | 2.04749 | 1.08348
  1043. 18 N | 6 C | 2.56758 | 1.35870
  1044. 18 N | 7 C | 2.54146 | 1.34488
  1045. 19 N | 1 C | 2.56463 | 1.35714
  1046. 19 N | 2 C | 2.54268 | 1.34553
  1047. 20 Re | 18 N | 4.18216 | 2.21310
  1048. 20 Re | 19 N | 4.16348 | 2.20322
  1049. 21 Cl | 20 Re | 4.75675 | 2.51716
  1050. 25 C | 20 Re | 3.65813 | 1.93580
  1051. 25 C | 22 O | 2.20110 | 1.16477
  1052. 26 C | 20 Re | 3.68489 | 1.94996
  1053. 26 C | 23 O | 2.18748 | 1.15756
  1054. 27 C | 20 Re | 3.67239 | 1.94335
  1055. 27 C | 24 O | 2.19252 | 1.16023
  1056. ------------------------------------------------------------------------------
  1057. number of included internuclear distances: 29
  1058. ==============================================================================
  1059.  
  1060.  
  1061.  
  1062. ==============================================================================
  1063. internuclear angles
  1064. ------------------------------------------------------------------------------
  1065. center 1 | center 2 | center 3 | degrees
  1066. ------------------------------------------------------------------------------
  1067. 5 C | 1 C | 6 C | 123.42
  1068. 5 C | 1 C | 19 N | 120.80
  1069. 6 C | 1 C | 19 N | 115.78
  1070. 3 C | 2 C | 11 H | 121.14
  1071. 3 C | 2 C | 19 N | 122.80
  1072. 11 H | 2 C | 19 N | 116.05
  1073. 2 C | 3 C | 4 C | 119.47
  1074. 2 C | 3 C | 12 H | 119.04
  1075. 4 C | 3 C | 12 H | 121.46
  1076. 3 C | 4 C | 5 C | 117.46
  1077. 1 C | 5 C | 4 C | 120.56
  1078. 1 C | 5 C | 13 H | 119.84
  1079. 4 C | 5 C | 13 H | 119.56
  1080. 1 C | 6 C | 10 C | 123.43
  1081. 1 C | 6 C | 18 N | 115.59
  1082. 10 C | 6 C | 18 N | 120.98
  1083. 8 C | 7 C | 14 H | 121.20
  1084. 8 C | 7 C | 18 N | 122.78
  1085. 14 H | 7 C | 18 N | 116.02
  1086. 7 C | 8 C | 9 C | 118.65
  1087. 7 C | 8 C | 15 H | 119.67
  1088. 9 C | 8 C | 15 H | 121.67
  1089. 8 C | 9 C | 10 C | 118.82
  1090. 8 C | 9 C | 16 H | 120.83
  1091. 10 C | 9 C | 16 H | 120.35
  1092. 6 C | 10 C | 9 C | 119.75
  1093. 6 C | 10 C | 17 H | 120.52
  1094. 9 C | 10 C | 17 H | 119.72
  1095. 6 C | 18 N | 7 C | 119.01
  1096. 6 C | 18 N | 20 Re | 116.90
  1097. 7 C | 18 N | 20 Re | 123.96
  1098. 1 C | 19 N | 2 C | 118.89
  1099. 1 C | 19 N | 20 Re | 117.00
  1100. 2 C | 19 N | 20 Re | 123.42
  1101. 18 N | 20 Re | 19 N | 73.95
  1102. 18 N | 20 Re | 21 Cl | 83.32
  1103. 18 N | 20 Re | 25 C | 93.40
  1104. 18 N | 20 Re | 26 C | 97.91
  1105. 18 N | 20 Re | 27 C | 170.36
  1106. 19 N | 20 Re | 21 Cl | 81.79
  1107. 19 N | 20 Re | 25 C | 94.73
  1108. 19 N | 20 Re | 26 C | 169.77
  1109. 19 N | 20 Re | 27 C | 97.42
  1110. 21 Cl | 20 Re | 25 C | 175.76
  1111. 21 Cl | 20 Re | 26 C | 91.23
  1112. 21 Cl | 20 Re | 27 C | 91.30
  1113. 25 C | 20 Re | 26 C | 91.89
  1114. 25 C | 20 Re | 27 C | 91.56
  1115. 26 C | 20 Re | 27 C | 90.17
  1116. 20 Re | 25 C | 22 O | 178.84
  1117. 20 Re | 26 C | 23 O | 177.30
  1118. 20 Re | 27 C | 24 O | 176.63
  1119. ------------------------------------------------------------------------------
  1120. number of included internuclear angles: 52
  1121. ==============================================================================
  1122.  
  1123.  
  1124.  
  1125.  
  1126. Scaling coordinates for geometry "hybrid" by 1.889725989
  1127. (inverse scale = 0.529177249)
  1128.  
  1129.  
  1130.  
  1131. Geometry "hybrid" -> " "
  1132. ----------------------------
  1133.  
  1134. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  1135.  
  1136. No. Tag Charge X Y Z
  1137. ---- ---------------- ---------- -------------- -------------- --------------
  1138. 1 Ru 44.0000 5.08737072 -0.08597005 -0.19995087
  1139. 2 C 6.0000 5.73479072 2.76222995 -0.71421087
  1140. 3 C 6.0000 5.24240072 1.69733995 -2.72369087
  1141. 4 C 6.0000 5.43121072 2.86627995 -3.44577087
  1142. 5 C 6.0000 5.78843072 4.04904995 -2.78043087
  1143. 6 C 6.0000 5.93599072 3.96781995 -1.39254087
  1144. 7 C 6.0000 5.87550072 2.61091995 0.74877913
  1145. 8 C 6.0000 5.70826072 1.16113995 2.56123913
  1146. 9 C 6.0000 6.08225072 2.15554995 3.45316913
  1147. 10 C 6.0000 6.37401072 3.44417995 2.98151913
  1148. 11 C 6.0000 6.25831072 3.64863995 1.60302913
  1149. 12 H 1.0000 4.96626072 0.77353995 -3.21831087
  1150. 13 H 1.0000 5.29790072 2.85258995 -4.52318087
  1151. 14 H 1.0000 6.20815072 4.86006995 -0.84056087
  1152. 15 H 1.0000 5.48017072 0.15903995 2.90496913
  1153. 16 H 1.0000 6.14727072 1.92266995 4.51158913
  1154. 17 H 1.0000 6.47415072 4.63043995 1.19769913
  1155. 18 N 7.0000 5.59949072 1.36651995 1.23263913
  1156. 19 N 7.0000 5.38964072 1.62650995 -1.38455087
  1157. 20 C 6.0000 6.18820072 -2.38593005 1.31607913
  1158. 21 C 6.0000 3.90500072 -2.20345005 1.72559913
  1159. 22 C 6.0000 3.91449072 -3.31779005 2.55128913
  1160. 23 C 6.0000 5.11328072 -4.01182005 2.77532913
  1161. 24 C 6.0000 6.25383072 -3.51534005 2.13699913
  1162. 25 C 6.0000 7.35634072 -1.81305005 0.61557913
  1163. 26 C 6.0000 8.11232072 -0.16282005 -0.84075087
  1164. 27 C 6.0000 9.41727072 -0.62657005 -0.76584087
  1165. 28 C 6.0000 9.72028072 -1.73613005 0.03785913
  1166. 29 C 6.0000 8.65405072 -2.32025005 0.72849913
  1167. 30 H 1.0000 2.98936072 -1.65467005 1.53829913
  1168. 31 H 1.0000 2.98845072 -3.64364005 3.01500913
  1169. 32 H 1.0000 7.20027072 -4.02287005 2.28347913
  1170. 33 H 1.0000 7.85755072 0.69202995 -1.45638087
  1171. 34 H 1.0000 10.19355072 -0.12203005 -1.33295087
  1172. 35 H 1.0000 8.84580072 -3.17892005 1.36153913
  1173. 36 N 7.0000 7.08857072 -0.73382005 -0.17297087
  1174. 37 N 7.0000 5.00996072 -1.73115005 1.11247913
  1175. 38 C 6.0000 2.30494072 -0.38799005 -1.17508087
  1176. 39 C 6.0000 2.36653072 1.19721995 0.52734913
  1177. 40 C 6.0000 1.00014072 1.42587995 0.42905913
  1178. 41 C 6.0000 0.23973072 0.71892995 -0.51237087
  1179. 42 C 6.0000 0.92879072 -0.19632005 -1.31629087
  1180. 43 C 6.0000 3.08764072 -1.33416005 -1.99566087
  1181. 44 C 6.0000 5.20856072 -2.19961005 -2.44722087
  1182. 45 C 6.0000 4.71138072 -3.03965005 -3.43750087
  1183. 46 C 6.0000 3.34337072 -3.01890005 -3.70851087
  1184. 47 C 6.0000 2.52888072 -2.15776005 -2.97853087
  1185. 48 H 1.0000 2.97316072 1.73490995 1.24666913
  1186. 49 H 1.0000 0.53710072 2.15995995 1.08131913
  1187. 50 H 1.0000 0.37945072 -0.75608005 -2.06516087
  1188. 51 H 1.0000 6.26405072 -2.18269005 -2.20316087
  1189. 52 H 1.0000 5.38687072 -3.69347005 -3.97852087
  1190. 53 H 1.0000 2.91653072 -3.66070005 -4.47245087
  1191. 54 H 1.0000 1.46387072 -2.13184005 -3.17468087
  1192. 55 N 7.0000 4.42769072 -1.36014005 -1.73757087
  1193. 56 N 7.0000 3.02181072 0.30914995 -0.24667087
  1194. 57 C 6.0000 6.00013072 5.33752995 -3.52816087
  1195. 58 H 1.0000 5.09728072 5.61814995 -4.08286087
  1196. 59 H 1.0000 6.25639072 6.15996995 -2.85567087
  1197. 60 H 1.0000 6.80760072 5.23311995 -4.26235087
  1198. 61 C 6.0000 6.80452072 4.54458995 3.91310913
  1199. 62 H 1.0000 7.82468072 4.36370995 4.27427913
  1200. 63 H 1.0000 6.79173072 5.52074995 3.42153913
  1201. 64 H 1.0000 6.15578072 4.59267995 4.79409913
  1202. 65 C 6.0000 5.16195072 -5.23339005 3.65243913
  1203. 66 H 1.0000 4.58092072 -6.05060005 3.20800913
  1204. 67 H 1.0000 6.18536072 -5.58759005 3.79905913
  1205. 68 H 1.0000 4.72501072 -5.02755005 4.63590913
  1206. 69 C 6.0000 11.12544072 -2.26147005 0.15383913
  1207. 70 H 1.0000 11.76864072 -1.53263005 0.66195913
  1208. 71 H 1.0000 11.16441072 -3.19675005 0.71789913
  1209. 72 H 1.0000 11.56079072 -2.43805005 -0.83588087
  1210. 73 C 6.0000 -1.25382928 0.89471995 -0.63494087
  1211. 74 H 1.0000 -1.55968928 0.71004995 -1.67065087
  1212. 75 H 1.0000 -1.53118928 1.92845995 -0.40109087
  1213. 76 C 6.0000 -2.03273928 -0.06932005 0.30503913
  1214. 77 H 1.0000 -1.67392928 -1.09321005 0.13746913
  1215. 78 H 1.0000 -1.80392928 0.17815995 1.34799913
  1216. 79 C 6.0000 -5.78067928 0.54657995 0.77079913
  1217. 80 C 6.0000 -5.46487928 -0.58149005 -1.24035087
  1218. 81 C 6.0000 -4.08961928 -0.60144005 -1.07208087
  1219. 82 C 6.0000 -3.52744928 -0.02754005 0.07497913
  1220. 83 C 6.0000 -4.39697928 0.56067995 0.99132913
  1221. 84 C 6.0000 -6.76098928 1.12846995 1.71170913
  1222. 85 C 6.0000 -9.01772928 1.44796995 2.19374913
  1223. 86 C 6.0000 -8.72274928 2.14674995 3.35954913
  1224. 87 C 6.0000 -7.38618928 2.34249995 3.70109913
  1225. 88 C 6.0000 -6.39850928 1.82937995 2.86623913
  1226. 89 H 1.0000 -5.92996928 -1.03856005 -2.10518087
  1227. 90 H 1.0000 -3.47364928 -1.08911005 -1.82205087
  1228. 91 H 1.0000 -3.99965928 1.00182995 1.89855913
  1229. 92 H 1.0000 -10.04219928 1.26903995 1.89084913
  1230. 93 H 1.0000 -9.52968928 2.52268995 3.97887913
  1231. 94 H 1.0000 -7.11581928 2.88446995 4.60186913
  1232. 95 H 1.0000 -5.35444928 1.97552995 3.11626913
  1233. 96 N 7.0000 -8.06718928 0.95120995 1.38231913
  1234. 97 N 7.0000 -6.30109928 -0.02887005 -0.34269087
  1235. 98 Re 75.0000 -8.48995928 -0.26950005 -0.41461087
  1236. 99 Cl 17.0000 -7.96796928 -2.18924005 1.12753913
  1237. 100 O 8.0000 -8.93988928 2.21895995 -2.20842087
  1238. 101 O 8.0000 -11.53389928 -0.63582005 0.08730913
  1239. 102 O 8.0000 -8.53566928 -2.17916005 -2.85909087
  1240. 103 C 6.0000 -8.78397928 1.27883995 -1.53867087
  1241. 104 C 6.0000 -10.40449928 -0.50862005 -0.13230087
  1242. 105 C 6.0000 -8.56119928 -1.46210005 -1.94733087
  1243.  
  1244. Atomic Mass
  1245. -----------
  1246.  
  1247. Ru 101.903700
  1248. C 12.000000
  1249. H 1.007825
  1250. N 14.003070
  1251. Re 186.956000
  1252. Cl 34.968850
  1253. O 15.994910
  1254.  
  1255.  
  1256. Effective nuclear repulsion energy (a.u.) 13033.5209451294
  1257.  
  1258. Nuclear Dipole moment (a.u.)
  1259. ----------------------------
  1260. X Y Z
  1261. ---------------- ---------------- ----------------
  1262. 0.0000000000 0.0000000000 -0.0000000000
  1263.  
  1264.  
  1265. XYZ format geometry
  1266. -------------------
  1267. 105
  1268. hybrid
  1269. Ru 5.08737072 -0.08597005 -0.19995087
  1270. C 5.73479072 2.76222995 -0.71421087
  1271. C 5.24240072 1.69733995 -2.72369087
  1272. C 5.43121072 2.86627995 -3.44577087
  1273. C 5.78843072 4.04904995 -2.78043087
  1274. C 5.93599072 3.96781995 -1.39254087
  1275. C 5.87550072 2.61091995 0.74877913
  1276. C 5.70826072 1.16113995 2.56123913
  1277. C 6.08225072 2.15554995 3.45316913
  1278. C 6.37401072 3.44417995 2.98151913
  1279. C 6.25831072 3.64863995 1.60302913
  1280. H 4.96626072 0.77353995 -3.21831087
  1281. H 5.29790072 2.85258995 -4.52318087
  1282. H 6.20815072 4.86006995 -0.84056087
  1283. H 5.48017072 0.15903995 2.90496913
  1284. H 6.14727072 1.92266995 4.51158913
  1285. H 6.47415072 4.63043995 1.19769913
  1286. N 5.59949072 1.36651995 1.23263913
  1287. N 5.38964072 1.62650995 -1.38455087
  1288. C 6.18820072 -2.38593005 1.31607913
  1289. C 3.90500072 -2.20345005 1.72559913
  1290. C 3.91449072 -3.31779005 2.55128913
  1291. C 5.11328072 -4.01182005 2.77532913
  1292. C 6.25383072 -3.51534005 2.13699913
  1293. C 7.35634072 -1.81305005 0.61557913
  1294. C 8.11232072 -0.16282005 -0.84075087
  1295. C 9.41727072 -0.62657005 -0.76584087
  1296. C 9.72028072 -1.73613005 0.03785913
  1297. C 8.65405072 -2.32025005 0.72849913
  1298. H 2.98936072 -1.65467005 1.53829913
  1299. H 2.98845072 -3.64364005 3.01500913
  1300. H 7.20027072 -4.02287005 2.28347913
  1301. H 7.85755072 0.69202995 -1.45638087
  1302. H 10.19355072 -0.12203005 -1.33295087
  1303. H 8.84580072 -3.17892005 1.36153913
  1304. N 7.08857072 -0.73382005 -0.17297087
  1305. N 5.00996072 -1.73115005 1.11247913
  1306. C 2.30494072 -0.38799005 -1.17508087
  1307. C 2.36653072 1.19721995 0.52734913
  1308. C 1.00014072 1.42587995 0.42905913
  1309. C 0.23973072 0.71892995 -0.51237087
  1310. C 0.92879072 -0.19632005 -1.31629087
  1311. C 3.08764072 -1.33416005 -1.99566087
  1312. C 5.20856072 -2.19961005 -2.44722087
  1313. C 4.71138072 -3.03965005 -3.43750087
  1314. C 3.34337072 -3.01890005 -3.70851087
  1315. C 2.52888072 -2.15776005 -2.97853087
  1316. H 2.97316072 1.73490995 1.24666913
  1317. H 0.53710072 2.15995995 1.08131913
  1318. H 0.37945072 -0.75608005 -2.06516087
  1319. H 6.26405072 -2.18269005 -2.20316087
  1320. H 5.38687072 -3.69347005 -3.97852087
  1321. H 2.91653072 -3.66070005 -4.47245087
  1322. H 1.46387072 -2.13184005 -3.17468087
  1323. N 4.42769072 -1.36014005 -1.73757087
  1324. N 3.02181072 0.30914995 -0.24667087
  1325. C 6.00013072 5.33752995 -3.52816087
  1326. H 5.09728072 5.61814995 -4.08286087
  1327. H 6.25639072 6.15996995 -2.85567087
  1328. H 6.80760072 5.23311995 -4.26235087
  1329. C 6.80452072 4.54458995 3.91310913
  1330. H 7.82468072 4.36370995 4.27427913
  1331. H 6.79173072 5.52074995 3.42153913
  1332. H 6.15578072 4.59267995 4.79409913
  1333. C 5.16195072 -5.23339005 3.65243913
  1334. H 4.58092072 -6.05060005 3.20800913
  1335. H 6.18536072 -5.58759005 3.79905913
  1336. H 4.72501072 -5.02755005 4.63590913
  1337. C 11.12544072 -2.26147005 0.15383913
  1338. H 11.76864072 -1.53263005 0.66195913
  1339. H 11.16441072 -3.19675005 0.71789913
  1340. H 11.56079072 -2.43805005 -0.83588087
  1341. C -1.25382928 0.89471995 -0.63494087
  1342. H -1.55968928 0.71004995 -1.67065087
  1343. H -1.53118928 1.92845995 -0.40109087
  1344. C -2.03273928 -0.06932005 0.30503913
  1345. H -1.67392928 -1.09321005 0.13746913
  1346. H -1.80392928 0.17815995 1.34799913
  1347. C -5.78067928 0.54657995 0.77079913
  1348. C -5.46487928 -0.58149005 -1.24035087
  1349. C -4.08961928 -0.60144005 -1.07208087
  1350. C -3.52744928 -0.02754005 0.07497913
  1351. C -4.39697928 0.56067995 0.99132913
  1352. C -6.76098928 1.12846995 1.71170913
  1353. C -9.01772928 1.44796995 2.19374913
  1354. C -8.72274928 2.14674995 3.35954913
  1355. C -7.38618928 2.34249995 3.70109913
  1356. C -6.39850928 1.82937995 2.86623913
  1357. H -5.92996928 -1.03856005 -2.10518087
  1358. H -3.47364928 -1.08911005 -1.82205087
  1359. H -3.99965928 1.00182995 1.89855913
  1360. H -10.04219928 1.26903995 1.89084913
  1361. H -9.52968928 2.52268995 3.97887913
  1362. H -7.11581928 2.88446995 4.60186913
  1363. H -5.35444928 1.97552995 3.11626913
  1364. N -8.06718928 0.95120995 1.38231913
  1365. N -6.30109928 -0.02887005 -0.34269087
  1366. Re -8.48995928 -0.26950005 -0.41461087
  1367. Cl -7.96796928 -2.18924005 1.12753913
  1368. O -8.93988928 2.21895995 -2.20842087
  1369. O -11.53389928 -0.63582005 0.08730913
  1370. O -8.53566928 -2.17916005 -2.85909087
  1371. C -8.78397928 1.27883995 -1.53867087
  1372. C -10.40449928 -0.50862005 -0.13230087
  1373. C -8.56119928 -1.46210005 -1.94733087
  1374.  
  1375. ==============================================================================
  1376. internuclear distances
  1377. ------------------------------------------------------------------------------
  1378. center one | center two | atomic units | angstroms
  1379. ------------------------------------------------------------------------------
  1380. 4 C | 3 C | 2.62085 | 1.38689
  1381. 5 C | 4 C | 2.65184 | 1.40329
  1382. 6 C | 2 C | 2.64160 | 1.39788
  1383. 6 C | 5 C | 2.64198 | 1.39807
  1384. 7 C | 2 C | 2.79209 | 1.47751
  1385. 9 C | 8 C | 2.62138 | 1.38718
  1386. 10 C | 9 C | 2.65111 | 1.40291
  1387. 11 C | 7 C | 2.64099 | 1.39755
  1388. 11 C | 10 C | 2.64253 | 1.39837
  1389. 12 H | 3 C | 2.04781 | 1.08366
  1390. 13 H | 4 C | 2.05170 | 1.08571
  1391. 14 H | 6 C | 2.04829 | 1.08391
  1392. 15 H | 8 C | 2.04787 | 1.08369
  1393. 16 H | 9 C | 2.05165 | 1.08569
  1394. 17 H | 11 C | 2.04825 | 1.08389
  1395. 18 N | 1 Ru | 3.97486 | 2.10340
  1396. 18 N | 7 C | 2.57643 | 1.36339
  1397. 18 N | 8 C | 2.54881 | 1.34877
  1398. 19 N | 1 Ru | 3.97617 | 2.10410
  1399. 19 N | 2 C | 2.57610 | 1.36321
  1400. 19 N | 3 C | 2.54937 | 1.34907
  1401. 22 C | 21 C | 2.62094 | 1.38694
  1402. 23 C | 22 C | 2.65166 | 1.40320
  1403. 24 C | 20 C | 2.64142 | 1.39778
  1404. 24 C | 23 C | 2.64211 | 1.39815
  1405. 25 C | 20 C | 2.79235 | 1.47765
  1406. 27 C | 26 C | 2.62091 | 1.38693
  1407. 28 C | 27 C | 2.65160 | 1.40317
  1408. 29 C | 25 C | 2.64160 | 1.39787
  1409. 29 C | 28 C | 2.64226 | 1.39822
  1410. 30 H | 21 C | 2.04810 | 1.08381
  1411. 31 H | 22 C | 2.05169 | 1.08571
  1412. 32 H | 24 C | 2.04823 | 1.08388
  1413. 33 H | 26 C | 2.04813 | 1.08382
  1414. 34 H | 27 C | 2.05171 | 1.08572
  1415. 35 H | 29 C | 2.04826 | 1.08389
  1416. 36 N | 1 Ru | 3.97528 | 2.10363
  1417. 36 N | 25 C | 2.57603 | 1.36318
  1418. 36 N | 26 C | 2.54940 | 1.34909
  1419. 37 N | 1 Ru | 3.97969 | 2.10596
  1420. 37 N | 20 C | 2.57616 | 1.36325
  1421. 37 N | 21 C | 2.54932 | 1.34904
  1422. 40 C | 39 C | 2.62459 | 1.38887
  1423. 41 C | 40 C | 2.64851 | 1.40153
  1424. 42 C | 38 C | 2.63917 | 1.39659
  1425. 42 C | 41 C | 2.64479 | 1.39956
  1426. 43 C | 38 C | 2.79092 | 1.47689
  1427. 45 C | 44 C | 2.62768 | 1.39051
  1428. 46 C | 45 C | 2.63570 | 1.39475
  1429. 47 C | 43 C | 2.64330 | 1.39877
  1430. 47 C | 46 C | 2.63061 | 1.39206
  1431. 48 H | 39 C | 2.04801 | 1.08376
  1432. 49 H | 40 C | 2.05166 | 1.08569
  1433. 50 H | 42 C | 2.04921 | 1.08439
  1434. 51 H | 44 C | 2.04746 | 1.08347
  1435. 52 H | 45 C | 2.04970 | 1.08465
  1436. 53 H | 46 C | 2.05077 | 1.08522
  1437. 54 H | 47 C | 2.04701 | 1.08323
  1438. 55 N | 1 Ru | 3.97425 | 2.10308
  1439. 55 N | 43 C | 2.57933 | 1.36492
  1440. 55 N | 44 C | 2.54803 | 1.34836
  1441. 56 N | 1 Ru | 3.97510 | 2.10353
  1442. 56 N | 38 C | 2.57853 | 1.36450
  1443. 56 N | 39 C | 2.54739 | 1.34802
  1444. 57 C | 5 C | 2.84346 | 1.50469
  1445. 58 H | 57 C | 2.07145 | 1.09617
  1446. 59 H | 57 C | 2.06519 | 1.09285
  1447. 60 H | 57 C | 2.07177 | 1.09633
  1448. 61 C | 10 C | 2.84346 | 1.50469
  1449. 62 H | 61 C | 2.07344 | 1.09722
  1450. 63 H | 61 C | 2.06551 | 1.09302
  1451. 64 H | 61 C | 2.06950 | 1.09513
  1452. 65 C | 23 C | 2.84335 | 1.50463
  1453. 66 H | 65 C | 2.07263 | 1.09679
  1454. 67 H | 65 C | 2.06519 | 1.09285
  1455. 68 H | 65 C | 2.07052 | 1.09567
  1456. 69 C | 28 C | 2.84334 | 1.50463
  1457. 70 H | 69 C | 2.07276 | 1.09686
  1458. 71 H | 69 C | 2.06528 | 1.09290
  1459. 72 H | 69 C | 2.07031 | 1.09556
  1460. 73 C | 41 C | 2.85132 | 1.50886
  1461. 74 H | 73 C | 2.07039 | 1.09560
  1462. 75 H | 73 C | 2.07029 | 1.09555
  1463. 76 C | 73 C | 2.93950 | 1.55552
  1464. 77 H | 76 C | 2.07455 | 1.09780
  1465. 78 H | 76 C | 2.07127 | 1.09607
  1466. 81 C | 80 C | 2.61852 | 1.38566
  1467. 82 C | 76 C | 2.85894 | 1.51289
  1468. 82 C | 81 C | 2.64639 | 1.40041
  1469. 83 C | 79 C | 2.64795 | 1.40123
  1470. 83 C | 82 C | 2.63329 | 1.39348
  1471. 84 C | 79 C | 2.79329 | 1.47815
  1472. 86 C | 85 C | 2.62828 | 1.39083
  1473. 87 C | 86 C | 2.63301 | 1.39333
  1474. 88 C | 84 C | 2.64265 | 1.39843
  1475. 88 C | 87 C | 2.62923 | 1.39133
  1476. 89 H | 80 C | 2.04680 | 1.08312
  1477. 90 H | 81 C | 2.05250 | 1.08614
  1478. 91 H | 83 C | 2.04889 | 1.08422
  1479. 92 H | 85 C | 2.04693 | 1.08319
  1480. 93 H | 86 C | 2.04933 | 1.08446
  1481. 94 H | 87 C | 2.05122 | 1.08546
  1482. 95 H | 88 C | 2.04749 | 1.08348
  1483. 96 N | 84 C | 2.56758 | 1.35870
  1484. 96 N | 85 C | 2.54146 | 1.34488
  1485. 97 N | 79 C | 2.56463 | 1.35714
  1486. 97 N | 80 C | 2.54268 | 1.34553
  1487. 98 Re | 96 N | 4.18216 | 2.21310
  1488. 98 Re | 97 N | 4.16348 | 2.20322
  1489. 99 Cl | 98 Re | 4.75675 | 2.51716
  1490. 103 C | 98 Re | 3.65813 | 1.93580
  1491. 103 C | 100 O | 2.20110 | 1.16477
  1492. 104 C | 98 Re | 3.68489 | 1.94996
  1493. 104 C | 101 O | 2.18748 | 1.15756
  1494. 105 C | 98 Re | 3.67239 | 1.94335
  1495. 105 C | 102 O | 2.19252 | 1.16023
  1496. ------------------------------------------------------------------------------
  1497. number of included internuclear distances: 116
  1498. ==============================================================================
  1499.  
  1500.  
  1501.  
  1502. ==============================================================================
  1503. internuclear angles
  1504. ------------------------------------------------------------------------------
  1505. center 1 | center 2 | center 3 | degrees
  1506. ------------------------------------------------------------------------------
  1507. 18 N | 1 Ru | 19 N | 77.67
  1508. 18 N | 1 Ru | 36 N | 88.41
  1509. 18 N | 1 Ru | 37 N | 97.12
  1510. 18 N | 1 Ru | 55 N | 173.07
  1511. 18 N | 1 Ru | 56 N | 97.15
  1512. 19 N | 1 Ru | 36 N | 96.96
  1513. 19 N | 1 Ru | 37 N | 172.72
  1514. 19 N | 1 Ru | 55 N | 97.27
  1515. 19 N | 1 Ru | 56 N | 88.61
  1516. 36 N | 1 Ru | 37 N | 77.67
  1517. 36 N | 1 Ru | 55 N | 96.96
  1518. 36 N | 1 Ru | 56 N | 172.87
  1519. 37 N | 1 Ru | 55 N | 88.33
  1520. 37 N | 1 Ru | 56 N | 97.15
  1521. 55 N | 1 Ru | 56 N | 77.85
  1522. 6 C | 2 C | 7 C | 123.72
  1523. 6 C | 2 C | 19 N | 121.09
  1524. 7 C | 2 C | 19 N | 115.19
  1525. 4 C | 3 C | 12 H | 121.04
  1526. 4 C | 3 C | 19 N | 123.11
  1527. 12 H | 3 C | 19 N | 115.86
  1528. 3 C | 4 C | 5 C | 119.88
  1529. 3 C | 4 C | 13 H | 119.30
  1530. 5 C | 4 C | 13 H | 120.82
  1531. 4 C | 5 C | 6 C | 116.65
  1532. 4 C | 5 C | 57 C | 121.46
  1533. 6 C | 5 C | 57 C | 121.88
  1534. 2 C | 6 C | 5 C | 121.11
  1535. 2 C | 6 C | 14 H | 119.93
  1536. 5 C | 6 C | 14 H | 118.96
  1537. 2 C | 7 C | 11 C | 123.73
  1538. 2 C | 7 C | 18 N | 115.19
  1539. 11 C | 7 C | 18 N | 121.08
  1540. 9 C | 8 C | 15 H | 121.04
  1541. 9 C | 8 C | 18 N | 123.09
  1542. 15 H | 8 C | 18 N | 115.87
  1543. 8 C | 9 C | 10 C | 119.89
  1544. 8 C | 9 C | 16 H | 119.29
  1545. 10 C | 9 C | 16 H | 120.82
  1546. 9 C | 10 C | 11 C | 116.65
  1547. 9 C | 10 C | 61 C | 121.54
  1548. 11 C | 10 C | 61 C | 121.81
  1549. 7 C | 11 C | 10 C | 121.11
  1550. 7 C | 11 C | 17 H | 119.90
  1551. 10 C | 11 C | 17 H | 118.99
  1552. 1 Ru | 18 N | 7 C | 115.97
  1553. 1 Ru | 18 N | 8 C | 125.83
  1554. 7 C | 18 N | 8 C | 118.18
  1555. 1 Ru | 19 N | 2 C | 115.95
  1556. 1 Ru | 19 N | 3 C | 125.87
  1557. 2 C | 19 N | 3 C | 118.16
  1558. 24 C | 20 C | 25 C | 123.68
  1559. 24 C | 20 C | 37 N | 121.09
  1560. 25 C | 20 C | 37 N | 115.23
  1561. 22 C | 21 C | 30 H | 121.03
  1562. 22 C | 21 C | 37 N | 123.11
  1563. 30 H | 21 C | 37 N | 115.86
  1564. 21 C | 22 C | 23 C | 119.89
  1565. 21 C | 22 C | 31 H | 119.31
  1566. 23 C | 22 C | 31 H | 120.80
  1567. 22 C | 23 C | 24 C | 116.64
  1568. 22 C | 23 C | 65 C | 121.48
  1569. 24 C | 23 C | 65 C | 121.87
  1570. 20 C | 24 C | 23 C | 121.11
  1571. 20 C | 24 C | 32 H | 119.92
  1572. 23 C | 24 C | 32 H | 118.97
  1573. 20 C | 25 C | 29 C | 123.71
  1574. 20 C | 25 C | 36 N | 115.21
  1575. 29 C | 25 C | 36 N | 121.09
  1576. 27 C | 26 C | 33 H | 121.04
  1577. 27 C | 26 C | 36 N | 123.07
  1578. 33 H | 26 C | 36 N | 115.89
  1579. 26 C | 27 C | 28 C | 119.90
  1580. 26 C | 27 C | 34 H | 119.28
  1581. 28 C | 27 C | 34 H | 120.81
  1582. 27 C | 28 C | 29 C | 116.65
  1583. 27 C | 28 C | 69 C | 121.46
  1584. 29 C | 28 C | 69 C | 121.88
  1585. 25 C | 29 C | 28 C | 121.09
  1586. 25 C | 29 C | 35 H | 119.92
  1587. 28 C | 29 C | 35 H | 118.98
  1588. 1 Ru | 36 N | 25 C | 115.98
  1589. 1 Ru | 36 N | 26 C | 125.82
  1590. 25 C | 36 N | 26 C | 118.19
  1591. 1 Ru | 37 N | 20 C | 115.88
  1592. 1 Ru | 37 N | 21 C | 125.93
  1593. 20 C | 37 N | 21 C | 118.16
  1594. 42 C | 38 C | 43 C | 123.64
  1595. 42 C | 38 C | 56 N | 121.09
  1596. 43 C | 38 C | 56 N | 115.27
  1597. 40 C | 39 C | 48 H | 121.06
  1598. 40 C | 39 C | 56 N | 123.10
  1599. 48 H | 39 C | 56 N | 115.84
  1600. 39 C | 40 C | 41 C | 119.89
  1601. 39 C | 40 C | 49 H | 119.23
  1602. 41 C | 40 C | 49 H | 120.88
  1603. 40 C | 41 C | 42 C | 116.65
  1604. 40 C | 41 C | 73 C | 122.20
  1605. 42 C | 41 C | 73 C | 121.12
  1606. 38 C | 42 C | 41 C | 121.12
  1607. 38 C | 42 C | 50 H | 119.88
  1608. 41 C | 42 C | 50 H | 119.00
  1609. 38 C | 43 C | 47 C | 123.77
  1610. 38 C | 43 C | 55 N | 115.31
  1611. 47 C | 43 C | 55 N | 120.92
  1612. 45 C | 44 C | 51 H | 121.21
  1613. 45 C | 44 C | 55 N | 122.95
  1614. 51 H | 44 C | 55 N | 115.84
  1615. 44 C | 45 C | 46 C | 118.69
  1616. 44 C | 45 C | 52 H | 119.78
  1617. 46 C | 45 C | 52 H | 121.53
  1618. 45 C | 46 C | 47 C | 118.76
  1619. 45 C | 46 C | 53 H | 120.91
  1620. 47 C | 46 C | 53 H | 120.32
  1621. 43 C | 47 C | 46 C | 119.93
  1622. 43 C | 47 C | 54 H | 120.39
  1623. 46 C | 47 C | 54 H | 119.68
  1624. 1 Ru | 55 N | 43 C | 115.76
  1625. 1 Ru | 55 N | 44 C | 125.47
  1626. 43 C | 55 N | 44 C | 118.74
  1627. 1 Ru | 56 N | 38 C | 115.79
  1628. 1 Ru | 56 N | 39 C | 126.04
  1629. 38 C | 56 N | 39 C | 118.16
  1630. 5 C | 57 C | 58 H | 110.78
  1631. 5 C | 57 C | 59 H | 111.82
  1632. 5 C | 57 C | 60 H | 110.78
  1633. 58 H | 57 C | 59 H | 108.17
  1634. 58 H | 57 C | 60 H | 106.99
  1635. 59 H | 57 C | 60 H | 108.12
  1636. 10 C | 61 C | 62 H | 110.44
  1637. 10 C | 61 C | 63 H | 111.80
  1638. 10 C | 61 C | 64 H | 111.14
  1639. 62 H | 61 C | 63 H | 107.83
  1640. 62 H | 61 C | 64 H | 107.05
  1641. 63 H | 61 C | 64 H | 108.40
  1642. 23 C | 65 C | 66 H | 110.58
  1643. 23 C | 65 C | 67 H | 111.82
  1644. 23 C | 65 C | 68 H | 110.97
  1645. 66 H | 65 C | 67 H | 108.00
  1646. 66 H | 65 C | 68 H | 107.00
  1647. 67 H | 65 C | 68 H | 108.30
  1648. 28 C | 69 C | 70 H | 110.57
  1649. 28 C | 69 C | 71 H | 111.83
  1650. 28 C | 69 C | 72 H | 110.96
  1651. 70 H | 69 C | 71 H | 107.98
  1652. 70 H | 69 C | 72 H | 107.01
  1653. 71 H | 69 C | 72 H | 108.31
  1654. 41 C | 73 C | 74 H | 109.48
  1655. 41 C | 73 C | 75 H | 110.07
  1656. 41 C | 73 C | 76 C | 111.99
  1657. 74 H | 73 C | 75 H | 106.87
  1658. 74 H | 73 C | 76 C | 109.09
  1659. 75 H | 73 C | 76 C | 109.21
  1660. 73 C | 76 C | 77 H | 108.79
  1661. 73 C | 76 C | 78 H | 109.30
  1662. 73 C | 76 C | 82 C | 112.69
  1663. 77 H | 76 C | 78 H | 106.71
  1664. 77 H | 76 C | 82 C | 108.99
  1665. 78 H | 76 C | 82 C | 110.16
  1666. 83 C | 79 C | 84 C | 123.42
  1667. 83 C | 79 C | 97 N | 120.80
  1668. 84 C | 79 C | 97 N | 115.78
  1669. 81 C | 80 C | 89 H | 121.14
  1670. 81 C | 80 C | 97 N | 122.80
  1671. 89 H | 80 C | 97 N | 116.05
  1672. 80 C | 81 C | 82 C | 119.47
  1673. 80 C | 81 C | 90 H | 119.04
  1674. 82 C | 81 C | 90 H | 121.46
  1675. 76 C | 82 C | 81 C | 120.65
  1676. 76 C | 82 C | 83 C | 121.88
  1677. 81 C | 82 C | 83 C | 117.46
  1678. 79 C | 83 C | 82 C | 120.56
  1679. 79 C | 83 C | 91 H | 119.84
  1680. 82 C | 83 C | 91 H | 119.56
  1681. 79 C | 84 C | 88 C | 123.43
  1682. 79 C | 84 C | 96 N | 115.59
  1683. 88 C | 84 C | 96 N | 120.98
  1684. 86 C | 85 C | 92 H | 121.20
  1685. 86 C | 85 C | 96 N | 122.78
  1686. 92 H | 85 C | 96 N | 116.02
  1687. 85 C | 86 C | 87 C | 118.65
  1688. 85 C | 86 C | 93 H | 119.67
  1689. 87 C | 86 C | 93 H | 121.67
  1690. 86 C | 87 C | 88 C | 118.82
  1691. 86 C | 87 C | 94 H | 120.83
  1692. 88 C | 87 C | 94 H | 120.35
  1693. 84 C | 88 C | 87 C | 119.75
  1694. 84 C | 88 C | 95 H | 120.52
  1695. 87 C | 88 C | 95 H | 119.72
  1696. 84 C | 96 N | 85 C | 119.01
  1697. 84 C | 96 N | 98 Re | 116.90
  1698. 85 C | 96 N | 98 Re | 123.96
  1699. 79 C | 97 N | 80 C | 118.89
  1700. 79 C | 97 N | 98 Re | 117.00
  1701. 80 C | 97 N | 98 Re | 123.42
  1702. 96 N | 98 Re | 97 N | 73.95
  1703. 96 N | 98 Re | 99 Cl | 83.32
  1704. 96 N | 98 Re | 103 C | 93.40
  1705. 96 N | 98 Re | 104 C | 97.91
  1706. 96 N | 98 Re | 105 C | 170.36
  1707. 97 N | 98 Re | 99 Cl | 81.79
  1708. 97 N | 98 Re | 103 C | 94.73
  1709. 97 N | 98 Re | 104 C | 169.77
  1710. 97 N | 98 Re | 105 C | 97.42
  1711. 99 Cl | 98 Re | 103 C | 175.76
  1712. 99 Cl | 98 Re | 104 C | 91.23
  1713. 99 Cl | 98 Re | 105 C | 91.30
  1714. 103 C | 98 Re | 104 C | 91.89
  1715. 103 C | 98 Re | 105 C | 91.56
  1716. 104 C | 98 Re | 105 C | 90.17
  1717. 98 Re | 103 C | 100 O | 178.84
  1718. 98 Re | 104 C | 101 O | 177.30
  1719. 98 Re | 105 C | 102 O | 176.63
  1720. ------------------------------------------------------------------------------
  1721. number of included internuclear angles: 213
  1722. ==============================================================================
  1723.  
  1724.  
  1725.  
  1726. library name resolved from: .nwchemrc
  1727. library file name is: </pkg/x86_64/chem/nwchem-6.6/libraries/>
  1728.  
  1729. Basis "ao basis" -> "" (cartesian)
  1730. -----
  1731. H (Hydrogen)
  1732. ------------
  1733. Exponent Coefficients
  1734. -------------- ---------------------------------------------------------
  1735. 1 S 1.87311370E+01 0.033495
  1736. 1 S 2.82539370E+00 0.234727
  1737. 1 S 6.40121700E-01 0.813757
  1738.  
  1739. 2 S 1.61277800E-01 1.000000
  1740.  
  1741. O (Oxygen)
  1742. ----------
  1743. Exponent Coefficients
  1744. -------------- ---------------------------------------------------------
  1745. 1 S 5.48467170E+03 0.001831
  1746. 1 S 8.25234950E+02 0.013950
  1747. 1 S 1.88046960E+02 0.068445
  1748. 1 S 5.29645000E+01 0.232714
  1749. 1 S 1.68975700E+01 0.470193
  1750. 1 S 5.79963530E+00 0.358521
  1751.  
  1752. 2 S 1.55396160E+01 -0.110778
  1753. 2 S 3.59993360E+00 -0.148026
  1754. 2 S 1.01376180E+00 1.130767
  1755.  
  1756. 3 P 1.55396160E+01 0.070874
  1757. 3 P 3.59993360E+00 0.339753
  1758. 3 P 1.01376180E+00 0.727159
  1759.  
  1760. 4 S 2.70005800E-01 1.000000
  1761.  
  1762. 5 P 2.70005800E-01 1.000000
  1763.  
  1764. 6 D 8.00000000E-01 1.000000
  1765.  
  1766. C (Carbon)
  1767. ----------
  1768. Exponent Coefficients
  1769. -------------- ---------------------------------------------------------
  1770. 1 S 3.04752490E+03 0.001835
  1771. 1 S 4.57369510E+02 0.014037
  1772. 1 S 1.03948690E+02 0.068843
  1773. 1 S 2.92101550E+01 0.232184
  1774. 1 S 9.28666300E+00 0.467941
  1775. 1 S 3.16392700E+00 0.362312
  1776.  
  1777. 2 S 7.86827240E+00 -0.119332
  1778. 2 S 1.88128850E+00 -0.160854
  1779. 2 S 5.44249300E-01 1.143456
  1780.  
  1781. 3 P 7.86827240E+00 0.068999
  1782. 3 P 1.88128850E+00 0.316424
  1783. 3 P 5.44249300E-01 0.744308
  1784.  
  1785. 4 S 1.68714400E-01 1.000000
  1786.  
  1787. 5 P 1.68714400E-01 1.000000
  1788.  
  1789. 6 D 8.00000000E-01 1.000000
  1790.  
  1791. N (Nitrogen)
  1792. ------------
  1793. Exponent Coefficients
  1794. -------------- ---------------------------------------------------------
  1795. 1 S 4.17351100E+03 0.001835
  1796. 1 S 6.27457900E+02 0.013995
  1797. 1 S 1.42902100E+02 0.068587
  1798. 1 S 4.02343300E+01 0.232241
  1799. 1 S 1.28202100E+01 0.469070
  1800. 1 S 4.39043700E+00 0.360455
  1801.  
  1802. 2 S 1.16263580E+01 -0.114961
  1803. 2 S 2.71628000E+00 -0.169118
  1804. 2 S 7.72218000E-01 1.145852
  1805.  
  1806. 3 P 1.16263580E+01 0.067580
  1807. 3 P 2.71628000E+00 0.323907
  1808. 3 P 7.72218000E-01 0.740895
  1809.  
  1810. 4 S 2.12031300E-01 1.000000
  1811.  
  1812. 5 P 2.12031300E-01 1.000000
  1813.  
  1814. 6 D 8.00000000E-01 1.000000
  1815.  
  1816. Cl (Chlorine)
  1817. -------------
  1818. Exponent Coefficients
  1819. -------------- ---------------------------------------------------------
  1820. 1 S 2.51801000E+04 0.001833
  1821. 1 S 3.78035000E+03 0.014034
  1822. 1 S 8.60474000E+02 0.069097
  1823. 1 S 2.42145000E+02 0.237452
  1824. 1 S 7.73349000E+01 0.483034
  1825. 1 S 2.62470000E+01 0.339856
  1826.  
  1827. 2 S 4.91765000E+02 -0.002297
  1828. 2 S 1.16984000E+02 -0.030714
  1829. 2 S 3.74153000E+01 -0.112528
  1830. 2 S 1.37834000E+01 0.045016
  1831. 2 S 5.45215000E+00 0.589353
  1832. 2 S 2.22588000E+00 0.465206
  1833.  
  1834. 3 P 4.91765000E+02 0.003989
  1835. 3 P 1.16984000E+02 0.030318
  1836. 3 P 3.74153000E+01 0.129880
  1837. 3 P 1.37834000E+01 0.327951
  1838. 3 P 5.45215000E+00 0.453527
  1839. 3 P 2.22588000E+00 0.252154
  1840.  
  1841. 4 S 3.18649000E+00 -0.251830
  1842. 4 S 1.14427000E+00 0.061589
  1843. 4 S 4.20377000E-01 1.060180
  1844.  
  1845. 5 P 3.18649000E+00 -0.014299
  1846. 5 P 1.14427000E+00 0.323572
  1847. 5 P 4.20377000E-01 0.743507
  1848.  
  1849. 6 S 1.42657000E-01 1.000000
  1850.  
  1851. 7 P 1.42657000E-01 1.000000
  1852.  
  1853. 8 D 7.50000000E-01 1.000000
  1854.  
  1855. Ru (Ruthenium)
  1856. --------------
  1857. Exponent Coefficients
  1858. -------------- ---------------------------------------------------------
  1859. 1 S 7.93657000E+00 -1.119666
  1860. 1 S 5.98424500E+00 1.445329
  1861. 1 S 4.88222000E+00 0.626165
  1862.  
  1863. 2 S 1.14462400E+00 1.000000
  1864.  
  1865. 3 S 5.23017000E-01 1.000000
  1866.  
  1867. 4 S 1.17573000E-01 1.000000
  1868.  
  1869. 5 S 4.80500000E-02 1.000000
  1870.  
  1871. 6 S 1.60000000E-02 1.000000
  1872.  
  1873. 7 P 3.75460900E+00 -4.722657
  1874. 7 P 2.91657100E+00 4.990908
  1875.  
  1876. 8 P 1.04867500E+00 0.728547
  1877. 8 P 5.07320000E-01 0.303904
  1878.  
  1879. 9 P 2.67398000E-01 1.000000
  1880.  
  1881. 10 P 6.97480000E-02 1.000000
  1882.  
  1883. 11 P 2.29270000E-02 1.000000
  1884.  
  1885. 12 D 6.00991300E+00 -0.032716
  1886. 12 D 2.10428000E+00 0.265739
  1887. 12 D 9.21500000E-01 0.481240
  1888. 12 D 3.88598000E-01 0.409978
  1889.  
  1890. 13 D 1.52836000E-01 1.000000
  1891.  
  1892. 14 D 5.10000000E-02 1.000000
  1893.  
  1894. Re (Rhenium)
  1895. ------------
  1896. Exponent Coefficients
  1897. -------------- ---------------------------------------------------------
  1898. 1 S 1.47818620E+01 -1.141038
  1899. 1 S 1.23240750E+01 1.937145
  1900. 1 S 5.49747800E+00 -1.723275
  1901.  
  1902. 2 S 1.02605200E+00 1.000000
  1903.  
  1904. 3 S 4.69009000E-01 1.000000
  1905.  
  1906. 4 S 1.31184000E-01 1.000000
  1907.  
  1908. 5 S 4.78570000E-02 1.000000
  1909.  
  1910. 6 S 1.50000000E-02 1.000000
  1911.  
  1912. 7 P 7.40400500E+00 2.369836
  1913. 7 P 6.35020600E+00 -3.310554
  1914.  
  1915. 8 P 1.88859900E+00 0.182196
  1916. 8 P 9.83485000E-01 0.836308
  1917.  
  1918. 9 P 3.83410000E-01 1.000000
  1919.  
  1920. 10 P 7.04600000E-02 1.000000
  1921.  
  1922. 11 P 2.20280000E-02 1.000000
  1923.  
  1924. 12 D 3.43448200E+00 -0.362671
  1925. 12 D 2.98078100E+00 0.376170
  1926. 12 D 1.01739400E+00 0.457833
  1927. 12 D 3.95060000E-01 0.599570
  1928.  
  1929. 13 D 1.30111000E-01 1.000000
  1930.  
  1931. 14 D 4.00000000E-02 1.000000
  1932.  
  1933.  
  1934.  
  1935. Summary of "ao basis" -> "" (cartesian)
  1936. ------------------------------------------------------------------------------
  1937. Tag Description Shells Functions and Types
  1938. ---------------- ------------------------------ ------ ---------------------
  1939. H 6-31g* 2 2 2s
  1940. O 6-31g* 6 15 3s2p1d
  1941. C 6-31g* 6 15 3s2p1d
  1942. N 6-31g* 6 15 3s2p1d
  1943. Cl 6-31g* 8 19 4s3p1d
  1944. Ru stuttgart rsc 1997 ecp 14 39 6s5p3d
  1945. Re stuttgart rsc 1997 ecp 14 39 6s5p3d
  1946.  
  1947.  
  1948. library name resolved from: .nwchemrc
  1949. library file name is: </pkg/x86_64/chem/nwchem-6.6/libraries/>
  1950.  
  1951.  
  1952. **** WARNING Zero Coefficient **** on atom " Ru"
  1953. angular momentum value:-1 standard basis set name: "stuttgart rsc 1997 ecp"
  1954. input line that generated warning:
  1955. 3292: 2 1.000000000 0.000000000
  1956.  
  1957. Local ECP potential is zero and ignored
  1958.  
  1959.  
  1960. **** WARNING Zero Coefficient **** on atom " Re"
  1961. angular momentum value:-1 standard basis set name: "stuttgart rsc 1997 ecp"
  1962. input line that generated warning:
  1963. 3688: 2 1.000000000 0.000000000
  1964.  
  1965. Local ECP potential is zero and ignored
  1966.  
  1967. ECP "ecp basis" -> "" (cartesian)
  1968. -----
  1969. Ru (Ruthenium) Replaces 28 electrons
  1970. ---------------------------------------
  1971. R-exponent Exponent Coefficients
  1972. ------------ ---------------------------------------------------------
  1973. 1 U-s 2.00 11.105269 209.822971
  1974. 1 U-s 2.00 5.414745 30.654726
  1975.  
  1976. 2 U-p 2.00 9.771271 146.336182
  1977. 2 U-p 2.00 5.073991 24.127877
  1978.  
  1979. 3 U-d 2.00 7.671423 67.515897
  1980. 3 U-d 2.00 4.136565 9.870104
  1981.  
  1982. 4 U-f 2.00 11.360000 -28.340616
  1983. 4 U-f 2.00 5.680000 -4.944629
  1984.  
  1985. Re (Rhenium) Replaces 60 electrons
  1986. -------------------------------------
  1987. R-exponent Exponent Coefficients
  1988. ------------ ---------------------------------------------------------
  1989. 1 U-s 2.00 14.099305 1038.951572
  1990. 1 U-s 2.00 7.049653 29.561738
  1991.  
  1992. 2 U-p 2.00 10.107717 339.543510
  1993. 2 U-p 2.00 5.053858 24.913696
  1994.  
  1995. 3 U-d 2.00 6.848618 111.699653
  1996. 3 U-d 2.00 3.424309 12.624329
  1997.  
  1998. 4 U-f 2.00 2.508651 16.449852
  1999.  
  2000. 5 U-g 2.00 3.901245 -16.501120
  2001.  
  2002.  
  2003. NWChem DFT Module
  2004. -----------------
  2005.  
  2006.  
  2007. Test of cDFT
  2008.  
  2009.  
  2010.  
  2011. General Information
  2012. -------------------
  2013. SCF calculation type: DFT
  2014. Wavefunction type: spin polarized.
  2015. No. of atoms : 105
  2016. No. of electrons : 462
  2017. Alpha electrons : 231
  2018. Beta electrons : 231
  2019. Charge : 2
  2020. Spin multiplicity: 1
  2021. Use of symmetry is: off; symmetry adaption is: off
  2022. Maximum number of iterations: 500
  2023. This is a Direct SCF calculation.
  2024. AO basis - number of functions: 1081
  2025. number of shells: 480
  2026. Convergence on energy requested: 1.00D-06
  2027. Convergence on density requested: 1.00D-05
  2028. Convergence on gradient requested: 5.00D-04
  2029.  
  2030. XC Information
  2031. --------------
  2032. B3LYP Method XC Potential
  2033. Hartree-Fock (Exact) Exchange 0.200
  2034. Slater Exchange Functional 0.800 local
  2035. Becke 1988 Exchange Functional 0.720 non-local
  2036. Lee-Yang-Parr Correlation Functional 0.810
  2037. VWN I RPA Correlation Functional 0.190 local
  2038.  
  2039. Grid Information
  2040. ----------------
  2041. Grid used for XC integration: medium
  2042. Radial quadrature: Mura-Knowles
  2043. Angular quadrature: Lebedev.
  2044. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  2045. --- ---------- --------- --------- ---------
  2046. Ru 1.30 123 33.0 590
  2047. C 0.70 49 34.0 434
  2048. H 0.35 45 33.0 434
  2049. N 0.65 49 32.0 434
  2050. Re 1.35 123 32.0 590
  2051. Cl 1.00 88 31.0 590
  2052. O 0.60 49 32.0 434
  2053. Grid pruning is: on
  2054. Number of quadrature shells: 5164
  2055. Spatial weights used: Erf1
  2056.  
  2057. Convergence Information
  2058. -----------------------
  2059. Convergence aids based upon iterative change in
  2060. total energy or number of iterations.
  2061. Levelshifting, if invoked, occurs when the
  2062. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  2063. DIIS, if invoked, will attempt to extrapolate
  2064. using up to (NFOCK): 10 stored Fock matrices.
  2065.  
  2066. Damping( 0%) Levelshifting(0.0) DIIS
  2067. --------------- ------------------- ---------------
  2068. dE on: start N/A start
  2069. dE off: 2 iters N/A 500 iters
  2070.  
  2071.  
  2072. Screening Tolerance Information
  2073. -------------------------------
  2074. Density screening/tol_rho: 1.00D-10
  2075. AO Gaussian exp screening on grid/accAOfunc: 14
  2076. CD Gaussian exp screening on grid/accCDfunc: 20
  2077. XC Gaussian exp screening on grid/accXCfunc: 20
  2078. Schwarz screening/accCoul: 1.00D-08
  2079.  
  2080.  
  2081. Fragment Molecular Orbital Initial Guess
  2082. ----------------------------------------
  2083.  
  2084. title Test of cDFT
  2085. basis ao basis
  2086. scftype dft
  2087. nbf 701
  2088. nsets 2
  2089. nmo 701
  2090. nclosed 0
  2091. nopen 146
  2092. nvirtual 555
  2093.  
  2094. title Test of cDFT
  2095. basis ao basis
  2096. scftype dft
  2097. nbf 38
  2098. nsets 2
  2099. nmo 38
  2100. nclosed 0
  2101. nopen 9
  2102. nvirtual 29
  2103.  
  2104. title Test of cDFT
  2105. basis ao basis
  2106. scftype dft
  2107. nbf 342
  2108. nsets 1
  2109. nmo 342
  2110. nclosed 77
  2111. nopen 0
  2112. nvirtual 265
  2113.  
  2114. ------------------------------------------------------------------------
  2115. movecs_fragment: closed shell mismatch 0
  2116. ------------------------------------------------------------------------
  2117. ------------------------------------------------------------------------
  2118. current input line :
  2119. 325: task dft ignore
  2120. ------------------------------------------------------------------------
  2121. ------------------------------------------------------------------------
  2122. There is an error in the input file
  2123. ------------------------------------------------------------------------
  2124. For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
  2125.  
  2126.  
  2127. For further details see manual section:
  2128. 0:0:movecs_fragment: closed shell mismatch:: 0
  2129. (rank:0 hostname:q121 pid:20204):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
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