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/compchem/src/test/resources/gau/como/Si(OH)2OCH3.g03

https://bitbucket.org/gigadot/chom
Unknown | 7441 lines | 7403 code | 38 blank | 0 comment | 0 complexity | f4147441d6ea91019ca4416f1c511afa MD5 | raw file
  1. Entering Gaussian System, Link 0=g03
  2. Input=SiOH_2OCH3.gau
  3. Output=SiOH_2OCH3.log
  4. Initial command:
  5. /opt//g03/l1.exe /scratch/Gau-2426.inp -scrdir=/scratch/
  6. Entering Link 1 = /opt//g03/l1.exe PID= 2449.
  7. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc.
  8. All Rights Reserved.
  9. This is the Gaussian(R) 03 program. It is based on the
  10. the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
  11. the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
  12. the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
  13. the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
  14. the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
  15. the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
  16. University), and the Gaussian 82(TM) system (copyright 1983,
  17. Carnegie Mellon University). Gaussian is a federally registered
  18. trademark of Gaussian, Inc.
  19. This software contains proprietary and confidential information,
  20. including trade secrets, belonging to Gaussian, Inc.
  21. This software is provided under written license and may be
  22. used, copied, transmitted, or stored only in accord with that
  23. written license.
  24. The following legend is applicable only to US Government
  25. contracts under FAR:
  26. RESTRICTED RIGHTS LEGEND
  27. Use, reproduction and disclosure by the US Government is
  28. subject to restrictions as set forth in subparagraphs (a)
  29. and (c) of the Commercial Computer Software - Restricted
  30. Rights clause in FAR 52.227-19.
  31. Gaussian, Inc.
  32. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  33. ---------------------------------------------------------------
  34. Warning -- This program may not be used in any manner that
  35. competes with the business of Gaussian, Inc. or will provide
  36. assistance to any competitor of Gaussian, Inc. The licensee
  37. of this program is prohibited from giving any competitor of
  38. Gaussian, Inc. access to this program. By using this program,
  39. the user acknowledges that Gaussian, Inc. is engaged in the
  40. business of creating and licensing software in the field of
  41. computational chemistry and represents and warrants to the
  42. licensee that it is not a competitor of Gaussian, Inc. and that
  43. it will not use this program in any manner prohibited above.
  44. ---------------------------------------------------------------
  45. Cite this work as:
  46. Gaussian 03, Revision E.01,
  47. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
  48. M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
  49. K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
  50. V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
  51. G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
  52. R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
  53. H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
  54. V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
  55. O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
  56. P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
  57. V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
  58. O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
  59. J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
  60. J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
  61. I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
  62. C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
  63. B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
  64. Gaussian, Inc., Wallingford CT, 2004.
  65. ******************************************
  66. Gaussian 03: AM64L-G03RevE.01 11-Sep-2007
  67. 17-Apr-2009
  68. ******************************************
  69. %NProcShared=8
  70. Will use up to 8 processors via shared memory.
  71. ----------------------------------------------------------------------
  72. #p uB971/6-311+G(d,p) opt=(Tight, NewEstmFC, MaxCyc = 200) freq #GFInp
  73. ut Population=Regular #Integral(Grid=UltraFine) Guess=Mix NoSymmetry
  74. ----------------------------------------------------------------------
  75. 1/6=200,7=10,10=7,14=-1,18=20,26=3,38=1/1,3;
  76. 2/9=110,15=1,17=6,18=5,40=1/2;
  77. 3/5=4,6=6,7=111,11=2,16=1,24=10,25=1,30=1,74=-20,75=5/1,2,3;
  78. 4/7=2,9=2,13=1/1;
  79. 5/5=2,38=5/2;
  80. 6/28=1/1;
  81. 7/29=1,30=1/1,2,3,16;
  82. 1/6=200,10=7,14=-1,18=20/3(3);
  83. 2/9=110,15=1/2;
  84. 6/19=2,28=1/1;
  85. 99//99;
  86. 2/9=110,15=1/2;
  87. 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,74=-20,75=5/1,2,3;
  88. 4/5=5,7=2,9=2,16=3/1;
  89. 5/5=2,38=5/2;
  90. 7/30=1/1,2,3,16;
  91. 1/6=200,14=-1,18=20/3(-5);
  92. 2/9=110,15=1/2;
  93. 6/19=2,28=1/1;
  94. 99/9=1/99;
  95. Leave Link 1 at Fri Apr 17 11:39:51 2009, MaxMem= 0 cpu: 1.8
  96. (Enter /opt//g03/l101.exe)
  97. ---------------------------
  98. #NewComb uB971/6-311+G(d,p)
  99. ---------------------------
  100. Symbolic Z-matrix:
  101. Charge = 0 Multiplicity = 2
  102. Si 0. 0. 0.
  103. O 0. 0. 1.63871
  104. O 1.50846 0. -0.64229
  105. O -0.72025 1.40642 -0.44317
  106. C 0.62717 -0.94892 2.46186
  107. H 1.68628 -1.01721 2.24137
  108. H 0.50201 -0.6368 3.48943
  109. H 1.86497 0.84546 -0.88557
  110. H 0.17878 -1.92962 2.34024
  111. H -1.33498 1.78071 0.17333
  112. Isotopes and Nuclear Properties:
  113. (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  114. in nuclear magnetons)
  115. Atom 1 2 3 4 5 6 7 8 9 10
  116. IAtWgt= 28 16 16 16 12 1 1 1 1 1
  117. AtmWgt= 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
  118. NucSpn= 0 0 0 0 0 1 1 1 1 1
  119. AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
  120. NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
  121. NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
  122. Leave Link 101 at Fri Apr 17 11:39:51 2009, MaxMem= 6291456 cpu: 0.6
  123. (Enter /opt//g03/l103.exe)
  124. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
  125. Berny optimization.
  126. Initialization pass.
  127. ----------------------------
  128. ! Initial Parameters !
  129. ! (Angstroms and Degrees) !
  130. -------------------------- --------------------------
  131. ! Name Definition Value Derivative Info. !
  132. --------------------------------------------------------------------------------
  133. ! R1 R(1,2) 1.6387 estimate D2E/DX2 !
  134. ! R2 R(1,3) 1.6395 estimate D2E/DX2 !
  135. ! R3 R(1,4) 1.6411 estimate D2E/DX2 !
  136. ! R4 R(2,5) 1.4041 estimate D2E/DX2 !
  137. ! R5 R(3,8) 0.9493 estimate D2E/DX2 !
  138. ! R6 R(4,10) 0.9477 estimate D2E/DX2 !
  139. ! R7 R(5,6) 1.084 estimate D2E/DX2 !
  140. ! R8 R(5,7) 1.0812 estimate D2E/DX2 !
  141. ! R9 R(5,9) 1.0852 estimate D2E/DX2 !
  142. ! A1 A(2,1,3) 113.0639 estimate D2E/DX2 !
  143. ! A2 A(2,1,4) 105.6669 estimate D2E/DX2 !
  144. ! A3 A(3,1,4) 107.3382 estimate D2E/DX2 !
  145. ! A4 A(1,2,5) 125.8924 estimate D2E/DX2 !
  146. ! A5 A(1,3,8) 116.4838 estimate D2E/DX2 !
  147. ! A6 A(1,4,10) 116.5838 estimate D2E/DX2 !
  148. ! A7 A(2,5,6) 111.0856 estimate D2E/DX2 !
  149. ! A8 A(2,5,7) 108.0816 estimate D2E/DX2 !
  150. ! A9 A(2,5,9) 111.1309 estimate D2E/DX2 !
  151. ! A10 A(6,5,7) 108.942 estimate D2E/DX2 !
  152. ! A11 A(6,5,9) 108.9044 estimate D2E/DX2 !
  153. ! A12 A(7,5,9) 108.6375 estimate D2E/DX2 !
  154. ! D1 D(3,1,2,5) -56.5382 estimate D2E/DX2 !
  155. ! D2 D(4,1,2,5) -173.6559 estimate D2E/DX2 !
  156. ! D3 D(2,1,3,8) -95.6851 estimate D2E/DX2 !
  157. ! D4 D(4,1,3,8) 20.4448 estimate D2E/DX2 !
  158. ! D5 D(2,1,4,10) -26.3796 estimate D2E/DX2 !
  159. ! D6 D(3,1,4,10) -147.297 estimate D2E/DX2 !
  160. ! D7 D(1,2,5,6) 56.7604 estimate D2E/DX2 !
  161. ! D8 D(1,2,5,7) 176.2239 estimate D2E/DX2 !
  162. ! D9 D(1,2,5,9) -64.6586 estimate D2E/DX2 !
  163. --------------------------------------------------------------------------------
  164. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
  165. Number of steps in this run= 100 maximum allowed number of steps= 100.
  166. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
  167. Leave Link 103 at Fri Apr 17 11:39:51 2009, MaxMem= 6291456 cpu: 0.2
  168. (Enter /opt//g03/l202.exe)
  169. Input orientation:
  170. ---------------------------------------------------------------------
  171. Center Atomic Atomic Coordinates (Angstroms)
  172. Number Number Type X Y Z
  173. ---------------------------------------------------------------------
  174. 1 14 0 0.000000 0.000000 0.000000
  175. 2 8 0 0.000000 0.000000 1.638710
  176. 3 8 0 1.508464 0.000000 -0.642292
  177. 4 8 0 -0.720247 1.406417 -0.443167
  178. 5 6 0 0.627169 -0.948924 2.461859
  179. 6 1 0 1.686283 -1.017211 2.241367
  180. 7 1 0 0.502012 -0.636797 3.489428
  181. 8 1 0 1.864970 0.845460 -0.885568
  182. 9 1 0 0.178779 -1.929618 2.340236
  183. 10 1 0 -1.334982 1.780710 0.173334
  184. ---------------------------------------------------------------------
  185. Distance matrix (angstroms):
  186. 1 2 3 4 5
  187. 1 Si 0.000000
  188. 2 O 1.638710 0.000000
  189. 3 O 1.639513 2.734673 0.000000
  190. 4 O 1.641085 2.613614 2.642880 0.000000
  191. 5 C 2.711927 1.404056 3.363464 3.975215 0.000000
  192. 6 H 2.983621 2.059481 3.062977 4.344201 1.083975
  193. 7 H 3.582406 2.020565 4.299950 4.597167 1.081196
  194. 8 H 2.230952 3.250368 0.949254 2.682115 3.994651
  195. 9 H 3.038436 2.060953 3.793015 4.436745 1.085176
  196. 10 H 2.232297 2.664664 3.452732 0.947664 4.066729
  197. 6 7 8 9 10
  198. 6 H 0.000000
  199. 7 H 1.762064 0.000000
  200. 8 H 3.644063 4.816153 0.000000
  201. 9 H 1.764888 1.759690 4.577129 0.000000
  202. 10 H 4.607946 4.496150 3.497951 4.555598 0.000000
  203. Symmetry turned off by external request.
  204. Stoichiometry CH5O3Si(2)
  205. Framework group C1[X(CH5O3Si)]
  206. Deg. of freedom 24
  207. Full point group C1
  208. Rotational constants (GHZ): 6.8482512 3.0874578 2.2888449
  209. Leave Link 202 at Fri Apr 17 11:39:51 2009, MaxMem= 6291456 cpu: 0.8
  210. (Enter /opt//g03/l301.exe)
  211. Standard basis: 6-311+G(d,p) (5D, 7F)
  212. AO basis set in the form of general basis input:
  213. 1 0
  214. S 6 1.00 0.000000000000
  215. 0.6937923000D+05 0.7570004081D-03
  216. 0.1035494000D+05 0.5932003198D-02
  217. 0.2333879600D+04 0.3108801676D-01
  218. 0.6571429500D+03 0.1249670674D+00
  219. 0.2143011300D+03 0.3868972086D+00
  220. 0.7762916800D+02 0.5548882991D+00
  221. S 3 1.00 0.000000000000
  222. 0.7762916800D+02 0.1778809451D+00
  223. 0.3063080700D+02 0.6277648062D+00
  224. 0.1280129500D+02 0.2476229236D+00
  225. S 1 1.00 0.000000000000
  226. 0.3926866000D+01 0.1000000000D+01
  227. S 1 1.00 0.000000000000
  228. 0.1452343000D+01 0.1000000000D+01
  229. S 1 1.00 0.000000000000
  230. 0.2562340000D+00 0.1000000000D+01
  231. S 1 1.00 0.000000000000
  232. 0.9427900000D-01 0.1000000000D+01
  233. P 4 1.00 0.000000000000
  234. 0.3354831900D+03 0.8865998148D-02
  235. 0.7890036600D+02 0.6829898573D-01
  236. 0.2498815000D+02 0.2909579392D+00
  237. 0.9219711000D+01 0.7321168470D+00
  238. P 2 1.00 0.000000000000
  239. 0.3621140000D+01 0.6198794404D+00
  240. 0.1451310000D+01 0.4391483120D+00
  241. P 1 1.00 0.000000000000
  242. 0.5049770000D+00 0.1000000000D+01
  243. P 1 1.00 0.000000000000
  244. 0.1863170000D+00 0.1000000000D+01
  245. P 1 1.00 0.000000000000
  246. 0.6543200000D-01 0.1000000000D+01
  247. SP 1 1.00 0.000000000000
  248. 0.3310000000D-01 0.1000000000D+01 0.1000000000D+01
  249. D 1 1.00 0.000000000000
  250. 0.4500000000D+00 0.1000000000D+01
  251. ****
  252. 2 0
  253. S 6 1.00 0.000000000000
  254. 0.8588500000D+04 0.1895150083D-02
  255. 0.1297230000D+04 0.1438590063D-01
  256. 0.2992960000D+03 0.7073200310D-01
  257. 0.8737710000D+02 0.2400010105D+00
  258. 0.2567890000D+02 0.5947970261D+00
  259. 0.3740040000D+01 0.2808020123D+00
  260. SP 3 1.00 0.000000000000
  261. 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01
  262. 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00
  263. 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00
  264. SP 1 1.00 0.000000000000
  265. 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01
  266. SP 1 1.00 0.000000000000
  267. 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01
  268. SP 1 1.00 0.000000000000
  269. 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01
  270. D 1 1.00 0.000000000000
  271. 0.1292000000D+01 0.1000000000D+01
  272. ****
  273. 3 0
  274. S 6 1.00 0.000000000000
  275. 0.8588500000D+04 0.1895150083D-02
  276. 0.1297230000D+04 0.1438590063D-01
  277. 0.2992960000D+03 0.7073200310D-01
  278. 0.8737710000D+02 0.2400010105D+00
  279. 0.2567890000D+02 0.5947970261D+00
  280. 0.3740040000D+01 0.2808020123D+00
  281. SP 3 1.00 0.000000000000
  282. 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01
  283. 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00
  284. 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00
  285. SP 1 1.00 0.000000000000
  286. 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01
  287. SP 1 1.00 0.000000000000
  288. 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01
  289. SP 1 1.00 0.000000000000
  290. 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01
  291. D 1 1.00 0.000000000000
  292. 0.1292000000D+01 0.1000000000D+01
  293. ****
  294. 4 0
  295. S 6 1.00 0.000000000000
  296. 0.8588500000D+04 0.1895150083D-02
  297. 0.1297230000D+04 0.1438590063D-01
  298. 0.2992960000D+03 0.7073200310D-01
  299. 0.8737710000D+02 0.2400010105D+00
  300. 0.2567890000D+02 0.5947970261D+00
  301. 0.3740040000D+01 0.2808020123D+00
  302. SP 3 1.00 0.000000000000
  303. 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01
  304. 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00
  305. 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00
  306. SP 1 1.00 0.000000000000
  307. 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01
  308. SP 1 1.00 0.000000000000
  309. 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01
  310. SP 1 1.00 0.000000000000
  311. 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01
  312. D 1 1.00 0.000000000000
  313. 0.1292000000D+01 0.1000000000D+01
  314. ****
  315. 5 0
  316. S 6 1.00 0.000000000000
  317. 0.4563240000D+04 0.1966650249D-02
  318. 0.6820240000D+03 0.1523060193D-01
  319. 0.1549730000D+03 0.7612690966D-01
  320. 0.4445530000D+02 0.2608010331D+00
  321. 0.1302900000D+02 0.6164620782D+00
  322. 0.1827730000D+01 0.2210060280D+00
  323. SP 3 1.00 0.000000000000
  324. 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01
  325. 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00
  326. 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00
  327. SP 1 1.00 0.000000000000
  328. 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01
  329. SP 1 1.00 0.000000000000
  330. 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01
  331. SP 1 1.00 0.000000000000
  332. 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01
  333. D 1 1.00 0.000000000000
  334. 0.6260000000D+00 0.1000000000D+01
  335. ****
  336. 6 0
  337. S 3 1.00 0.000000000000
  338. 0.3386500000D+02 0.2549381454D-01
  339. 0.5094790000D+01 0.1903731086D+00
  340. 0.1158790000D+01 0.8521614860D+00
  341. S 1 1.00 0.000000000000
  342. 0.3258400000D+00 0.1000000000D+01
  343. S 1 1.00 0.000000000000
  344. 0.1027410000D+00 0.1000000000D+01
  345. P 1 1.00 0.000000000000
  346. 0.7500000000D+00 0.1000000000D+01
  347. ****
  348. 7 0
  349. S 3 1.00 0.000000000000
  350. 0.3386500000D+02 0.2549381454D-01
  351. 0.5094790000D+01 0.1903731086D+00
  352. 0.1158790000D+01 0.8521614860D+00
  353. S 1 1.00 0.000000000000
  354. 0.3258400000D+00 0.1000000000D+01
  355. S 1 1.00 0.000000000000
  356. 0.1027410000D+00 0.1000000000D+01
  357. P 1 1.00 0.000000000000
  358. 0.7500000000D+00 0.1000000000D+01
  359. ****
  360. 8 0
  361. S 3 1.00 0.000000000000
  362. 0.3386500000D+02 0.2549381454D-01
  363. 0.5094790000D+01 0.1903731086D+00
  364. 0.1158790000D+01 0.8521614860D+00
  365. S 1 1.00 0.000000000000
  366. 0.3258400000D+00 0.1000000000D+01
  367. S 1 1.00 0.000000000000
  368. 0.1027410000D+00 0.1000000000D+01
  369. P 1 1.00 0.000000000000
  370. 0.7500000000D+00 0.1000000000D+01
  371. ****
  372. 9 0
  373. S 3 1.00 0.000000000000
  374. 0.3386500000D+02 0.2549381454D-01
  375. 0.5094790000D+01 0.1903731086D+00
  376. 0.1158790000D+01 0.8521614860D+00
  377. S 1 1.00 0.000000000000
  378. 0.3258400000D+00 0.1000000000D+01
  379. S 1 1.00 0.000000000000
  380. 0.1027410000D+00 0.1000000000D+01
  381. P 1 1.00 0.000000000000
  382. 0.7500000000D+00 0.1000000000D+01
  383. ****
  384. 10 0
  385. S 3 1.00 0.000000000000
  386. 0.3386500000D+02 0.2549381454D-01
  387. 0.5094790000D+01 0.1903731086D+00
  388. 0.1158790000D+01 0.8521614860D+00
  389. S 1 1.00 0.000000000000
  390. 0.3258400000D+00 0.1000000000D+01
  391. S 1 1.00 0.000000000000
  392. 0.1027410000D+00 0.1000000000D+01
  393. P 1 1.00 0.000000000000
  394. 0.7500000000D+00 0.1000000000D+01
  395. ****
  396. Integral buffers will be 131072 words long.
  397. Raffenetti 2 integral format.
  398. Two-electron integral symmetry is turned off.
  399. 148 basis functions, 234 primitive gaussians, 153 cartesian basis functions
  400. 25 alpha electrons 24 beta electrons
  401. nuclear repulsion energy 247.9397344892 Hartrees.
  402. IExCor=1614 DFT=T Ex=B97-1+HF Corr=B97-1 ExCW=0 ScaHFX= 0.210000
  403. ScaDFX= 1.000000 1.000000 1.000000 1.000000
  404. IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0
  405. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
  406. Leave Link 301 at Fri Apr 17 11:39:51 2009, MaxMem= 6291456 cpu: 0.2
  407. (Enter /opt//g03/l302.exe)
  408. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
  409. NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
  410. One-electron integrals computed using PRISM.
  411. PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda.
  412. NBasis= 148 RedAO= T NBF= 148
  413. NBsUse= 148 1.00D-06 NBFU= 148
  414. Precomputing XC quadrature grid using
  415. IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0.
  416. NRdTot= 849 NPtTot= 227960 NUsed= 233944 NTot= 233976
  417. NSgBfM= 153 153 153 153.
  418. Leave Link 302 at Fri Apr 17 11:39:52 2009, MaxMem= 6291456 cpu: 2.8
  419. (Enter /opt//g03/l303.exe)
  420. DipDrv: MaxL=1.
  421. Leave Link 303 at Fri Apr 17 11:39:52 2009, MaxMem= 6291456 cpu: 0.4
  422. (Enter /opt//g03/l401.exe)
  423. SCF N**3 symmetry information disabled.
  424. Harris functional with IExCor= 1614 diagonalized for initial guess.
  425. ExpMin= 3.31D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
  426. HarFok: IExCor=1614 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
  427. ScaDFX= 1.000000 1.000000 1.000000 1.000000
  428. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
  429. Harris En= -545.523395031507
  430. <S**2> of initial guess= 1.0000
  431. Leave Link 401 at Fri Apr 17 11:39:54 2009, MaxMem= 6291456 cpu: 7.5
  432. (Enter /opt//g03/l502.exe)
  433. UHF open shell SCF:
  434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
  435. Requested convergence on MAX density matrix=1.00D-06.
  436. Requested convergence on energy=1.00D-06.
  437. No special actions if energy rises.
  438. Using DIIS extrapolation, IDIIS= 1040.
  439. Two-electron integral symmetry not used.
  440. 233943 words used for storage of precomputed grid.
  441. IEnd= 335068 IEndB= 335068 NGot= 6291456 MDV= 5996591
  442. LenX= 5996591
  443. Fock matrices will be formed incrementally for 20 cycles.
  444. Cycle 1 Pass 1 IDiag 1:
  445. Symmetry not used in FoFDir.
  446. MinBra= 0 MaxBra= 2 Meth= 1.
  447. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
  448. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
  449. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
  450. E= -556.016441772857
  451. DIIS: error= 9.26D-02 at cycle 1 NSaved= 1.
  452. NSaved= 1 IEnMin= 1 EnMin= -556.016441772857 IErMin= 1 ErrMin= 9.26D-02
  453. ErrMax= 9.26D-02 EMaxC= 1.00D-01 BMatC= 4.00D+00 BMatP= 4.00D+00
  454. IDIUse=3 WtCom= 7.39D-02 WtEn= 9.26D-01
  455. Coeff-Com: 0.100D+01
  456. Coeff-En: 0.100D+01
  457. Coeff: 0.100D+01
  458. Gap= -0.029 Goal= None Shift= 0.000
  459. Gap= 0.026 Goal= None Shift= 0.000
  460. GapD= -0.029 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1.
  461. Damping current iteration by 2.50D-01
  462. RMSDP=2.77D-02 MaxDP=2.48D+00 OVMax= 7.35D-01
  463. Cycle 2 Pass 1 IDiag 1:
  464. RMSU= 4.04D-03 CP: 8.43D-01
  465. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
  466. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
  467. E= -556.100860786453 Delta-E= -0.084419013596 Rises=F Damp=T
  468. DIIS: error= 6.25D-02 at cycle 2 NSaved= 2.
  469. NSaved= 2 IEnMin= 2 EnMin= -556.100860786453 IErMin= 2 ErrMin= 6.25D-02
  470. ErrMax= 6.25D-02 EMaxC= 1.00D-01 BMatC= 1.84D+00 BMatP= 4.00D+00
  471. IDIUse=3 WtCom= 3.75D-01 WtEn= 6.25D-01
  472. Coeff-Com: -0.155D+01 0.255D+01
  473. Coeff-En: 0.000D+00 0.100D+01
  474. Coeff: -0.581D+00 0.158D+01
  475. Gap= 0.207 Goal= None Shift= 0.000
  476. Gap= 0.196 Goal= None Shift= 0.000
  477. RMSDP=1.99D-02 MaxDP=1.83D+00 DE=-8.44D-02 OVMax= 1.77D-01
  478. Cycle 3 Pass 1 IDiag 1:
  479. RMSU= 4.67D-03 CP: 3.92D-01 3.00D+00
  480. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
  481. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
  482. E= -556.312954342029 Delta-E= -0.212093555576 Rises=F Damp=F
  483. DIIS: error= 8.28D-03 at cycle 3 NSaved= 3.
  484. NSaved= 3 IEnMin= 3 EnMin= -556.312954342029 IErMin= 3 ErrMin= 8.28D-03
  485. ErrMax= 8.28D-03 EMaxC= 1.00D-01 BMatC= 1.03D-01 BMatP= 1.84D+00
  486. IDIUse=3 WtCom= 9.17D-01 WtEn= 8.28D-02
  487. Coeff-Com: -0.275D+00 0.507D+00 0.769D+00
  488. Coeff-En: 0.000D+00 0.000D+00 0.100D+01
  489. Coeff: -0.253D+00 0.465D+00 0.788D+00
  490. Gap= 0.190 Goal= None Shift= 0.000
  491. Gap= 0.202 Goal= None Shift= 0.000
  492. RMSDP=1.49D-03 MaxDP=9.91D-02 DE=-2.12D-01 OVMax= 1.39D-01
  493. Cycle 4 Pass 1 IDiag 1:
  494. RMSU= 1.47D-03 CP: 3.89D-01 3.00D+00 1.05D+00
  495. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
  496. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
  497. E= -556.323968980464 Delta-E= -0.011014638435 Rises=F Damp=F
  498. DIIS: error= 5.55D-03 at cycle 4 NSaved= 4.
  499. NSaved= 4 IEnMin= 4 EnMin= -556.323968980464 IErMin= 4 ErrMin= 5.55D-03
  500. ErrMax= 5.55D-03 EMaxC= 1.00D-01 BMatC= 3.95D-02 BMatP= 1.03D-01
  501. IDIUse=3 WtCom= 9.44D-01 WtEn= 5.55D-02
  502. Coeff-Com: 0.384D-01-0.325D-01 0.385D+00 0.609D+00
  503. Coeff-En: 0.000D+00 0.000D+00 0.213D+00 0.787D+00
  504. Coeff: 0.363D-01-0.307D-01 0.375D+00 0.619D+00
  505. Gap= 0.214 Goal= None Shift= 0.000
  506. Gap= 0.201 Goal= None Shift= 0.000
  507. RMSDP=9.16D-04 MaxDP=5.96D-02 DE=-1.10D-02 OVMax= 3.83D-02
  508. Cycle 5 Pass 1 IDiag 1:
  509. RMSU= 6.91D-04 CP: 3.76D-01 3.00D+00 1.11D+00 8.19D-01
  510. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
  511. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
  512. E= -556.330704542909 Delta-E= -0.006735562445 Rises=F Damp=F
  513. DIIS: error= 1.40D-03 at cycle 5 NSaved= 5.
  514. NSaved= 5 IEnMin= 5 EnMin= -556.330704542909 IErMin= 5 ErrMin= 1.40D-03
  515. ErrMax= 1.40D-03 EMaxC= 1.00D-01 BMatC= 3.14D-03 BMatP= 3.95D-02
  516. IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02
  517. Coeff-Com: 0.413D-01-0.546D-01 0.138D+00 0.307D+00 0.569D+00
  518. Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
  519. Coeff: 0.407D-01-0.538D-01 0.136D+00 0.302D+00 0.575D+00
  520. Gap= 0.215 Goal= None Shift= 0.000
  521. Gap= 0.200 Goal= None Shift= 0.000
  522. RMSDP=2.11D-04 MaxDP=7.77D-03 DE=-6.74D-03 OVMax= 1.32D-02
  523. Cycle 6 Pass 1 IDiag 1:
  524. RMSU= 1.68D-04 CP: 3.75D-01 3.00D+00 1.12D+00 8.87D-01 1.05D+00
  525. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
  526. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
  527. E= -556.331311633731 Delta-E= -0.000607090823 Rises=F Damp=F
  528. DIIS: error= 7.16D-04 at cycle 6 NSaved= 6.
  529. NSaved= 6 IEnMin= 6 EnMin= -556.331311633731 IErMin= 6 ErrMin= 7.16D-04
  530. ErrMax= 7.16D-04 EMaxC= 1.00D-01 BMatC= 4.14D-04 BMatP= 3.14D-03
  531. IDIUse=3 WtCom= 9.93D-01 WtEn= 7.16D-03
  532. Coeff-Com: 0.781D-02-0.123D-01-0.121D-01 0.935D-02 0.261D+00 0.747D+00
  533. Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
  534. Coeff: 0.776D-02-0.122D-01-0.120D-01 0.928D-02 0.259D+00 0.748D+00
  535. Gap= 0.215 Goal= None Shift= 0.000
  536. Gap= 0.204 Goal= None Shift= 0.000
  537. RMSDP=1.32D-04 MaxDP=5.25D-03 DE=-6.07D-04 OVMax= 1.17D-02
  538. Cycle 7 Pass 1 IDiag 1:
  539. RMSU= 8.76D-05 CP: 3.74D-01 3.00D+00 1.13D+00 9.17D-01 1.15D+00
  540. CP: 9.31D-01
  541. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
  542. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
  543. E= -556.331433433098 Delta-E= -0.000121799366 Rises=F Damp=F
  544. DIIS: error= 2.94D-04 at cycle 7 NSaved= 7.
  545. NSaved= 7 IEnMin= 7 EnMin= -556.331433433098 IErMin= 7 ErrMin= 2.94D-04
  546. ErrMax= 2.94D-04 EMaxC= 1.00D-01 BMatC= 6.48D-05 BMatP= 4.14D-04
  547. IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03
  548. Coeff-Com: -0.161D-02 0.167D-02-0.223D-01-0.427D-01 0.818D-02 0.316D+00
  549. Coeff-Com: 0.740D+00
  550. Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
  551. Coeff-En: 0.100D+01
  552. Coeff: -0.160D-02 0.166D-02-0.222D-01-0.426D-01 0.815D-02 0.315D+00
  553. Coeff: 0.741D+00
  554. Gap= 0.216 Goal= None Shift= 0.000
  555. Gap= 0.203 Goal= None Shift= 0.000
  556. RMSDP=5.60D-05 MaxDP=2.90D-03 DE=-1.22D-04 OVMax= 4.06D-03
  557. Cycle 8 Pass 1 IDiag 1:
  558. RMSU= 2.74D-05 CP: 3.73D-01 3.00D+00 1.13D+00 9.20D-01 1.20D+00
  559. CP: 1.06D+00 1.05D+00
  560. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
  561. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
  562. E= -556.331451572379 Delta-E= -0.000018139281 Rises=F Damp=F
  563. DIIS: error= 1.07D-04 at cycle 8 NSaved= 8.
  564. NSaved= 8 IEnMin= 8 EnMin= -556.331451572379 IErMin= 8 ErrMin= 1.07D-04
  565. ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 6.48D-05
  566. IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03
  567. Coeff-Com: -0.532D-03 0.680D-03-0.814D-02-0.201D-01-0.246D-01 0.645D-01
  568. Coeff-Com: 0.354D+00 0.634D+00
  569. Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
  570. Coeff-En: 0.000D+00 0.100D+01
  571. Coeff: -0.532D-03 0.679D-03-0.813D-02-0.200D-01-0.246D-01 0.645D-01
  572. Coeff: 0.353D+00 0.635D+00
  573. Gap= 0.216 Goal= None Shift= 0.000
  574. Gap= 0.203 Goal= None Shift= 0.000
  575. RMSDP=1.33D-05 MaxDP=4.05D-04 DE=-1.81D-05 OVMax= 9.95D-04
  576. Cycle 9 Pass 1 IDiag 1:
  577. RMSU= 1.04D-05 CP: 3.73D-01 3.00D+00 1.13D+00 9.20D-01 1.20D+00
  578. CP: 1.07D+00 1.13D+00 1.00D+00
  579. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
  580. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
  581. E= -556.331453897809 Delta-E= -0.000002325430 Rises=F Damp=F
  582. DIIS: error= 5.39D-05 at cycle 9 NSaved= 9.
  583. NSaved= 9 IEnMin= 9 EnMin= -556.331453897809 IErMin= 9 ErrMin= 5.39D-05
  584. ErrMax= 5.39D-05 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 1.15D-05
  585. IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
  586. Coeff-Com: 0.941D-03-0.117D-02 0.316D-02 0.389D-02-0.986D-02-0.541D-01
  587. Coeff-Com: -0.395D-01 0.309D+00 0.787D+00
  588. Coeff: 0.941D-03-0.117D-02 0.316D-02 0.389D-02-0.986D-02-0.541D-01
  589. Coeff: -0.395D-01 0.309D+00 0.787D+00
  590. Gap= 0.216 Goal= None Shift= 0.000
  591. Gap= 0.203 Goal= None Shift= 0.000
  592. RMSDP=6.60D-06 MaxDP=2.48D-04 DE=-2.33D-06 OVMax= 4.49D-04
  593. Cycle 10 Pass 1 IDiag 1:
  594. RMSU= 4.63D-06 CP: 3.73D-01 3.00D+00 1.13D+00 9.20D-01 1.20D+00
  595. CP: 1.07D+00 1.16D+00 1.10D+00 8.97D-01
  596. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
  597. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
  598. E= -556.331454388019 Delta-E= -0.000000490210 Rises=F Damp=F
  599. DIIS: error= 1.71D-05 at cycle 10 NSaved= 10.
  600. NSaved=10 IEnMin=10 EnMin= -556.331454388019 IErMin=10 ErrMin= 1.71D-05
  601. ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 2.21D-06
  602. IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
  603. Coeff-Com: 0.473D-03-0.587D-03 0.204D-02 0.305D-02-0.290D-02-0.295D-01
  604. Coeff-Com: -0.444D-01 0.919D-01 0.364D+00 0.616D+00
  605. Coeff: 0.473D-03-0.587D-03 0.204D-02 0.305D-02-0.290D-02-0.295D-01
  606. Coeff: -0.444D-01 0.919D-01 0.364D+00 0.616D+00
  607. Gap= 0.216 Goal= None Shift= 0.000
  608. Gap= 0.203 Goal= None Shift= 0.000
  609. RMSDP=1.97D-06 MaxDP=9.88D-05 DE=-4.90D-07 OVMax= 6.95D-05
  610. Cycle 11 Pass 1 IDiag 1:
  611. RMSU= 1.57D-06 CP: 3.73D-01 3.00D+00 1.13D+00 9.21D-01 1.20D+00
  612. CP: 1.07D+00 1.17D+00 1.11D+00 9.70D-01 1.07D+00
  613. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
  614. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
  615. E= -556.331454439637 Delta-E= -0.000000051619 Rises=F Damp=F
  616. DIIS: error= 5.05D-06 at cycle 11 NSaved= 11.
  617. NSaved=11 IEnMin=11 EnMin= -556.331454439637 IErMin=11 ErrMin= 5.05D-06
  618. ErrMax= 5.05D-06 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 2.19D-07
  619. IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
  620. Coeff-Com: -0.717D-04 0.973D-04 0.147D-04 0.804D-04 0.700D-03 0.104D-02
  621. Coeff-Com: -0.481D-02-0.260D-01-0.296D-01 0.170D+00 0.889D+00
  622. Coeff: -0.717D-04 0.973D-04 0.147D-04 0.804D-04 0.700D-03 0.104D-02
  623. Coeff: -0.481D-02-0.260D-01-0.296D-01 0.170D+00 0.889D+00
  624. Gap= 0.216 Goal= None Shift= 0.000
  625. Gap= 0.203 Goal= None Shift= 0.000
  626. RMSDP=8.48D-07 MaxDP=8.23D-05 DE=-5.16D-08 OVMax= 3.38D-05
  627. Cycle 12 Pass 1 IDiag 1:
  628. RMSU= 5.64D-07 CP: 3.73D-01 3.00D+00 1.13D+00 9.21D-01 1.20D+00
  629. CP: 1.07D+00 1.17D+00 1.11D+00 9.93D-01 1.14D+00
  630. CP: 1.04D+00
  631. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
  632. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
  633. E= -556.331454444599 Delta-E= -0.000000004962 Rises=F Damp=F
  634. DIIS: error= 6.68D-07 at cycle 12 NSaved= 12.
  635. NSaved=12 IEnMin=12 EnMin= -556.331454444599 IErMin=12 ErrMin= 6.68D-07
  636. ErrMax= 6.68D-07 EMaxC= 1.00D-01 BMatC= 5.43D-10 BMatP= 1.46D-08
  637. IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
  638. Coeff-Com: -0.271D-04 0.342D-04-0.108D-03-0.150D-03 0.250D-03 0.167D-02
  639. Coeff-Com: 0.211D-02-0.747D-02-0.249D-01-0.236D-01 0.713D-01 0.981D+00
  640. Coeff: -0.271D-04 0.342D-04-0.108D-03-0.150D-03 0.250D-03 0.167D-02
  641. Coeff: 0.211D-02-0.747D-02-0.249D-01-0.236D-01 0.713D-01 0.981D+00
  642. Gap= 0.216 Goal= None Shift= 0.000
  643. Gap= 0.203 Goal= None Shift= 0.000
  644. RMSDP=2.18D-07 MaxDP=1.75D-05 DE=-4.96D-09 OVMax= 1.18D-05
  645. Cycle 13 Pass 1 IDiag 1:
  646. RMSU= 1.24D-07 CP: 3.73D-01 3.00D+00 1.13D+00 9.21D-01 1.20D+00
  647. CP: 1.07D+00 1.17D+00 1.10D+00 9.92D-01 1.16D+00
  648. CP: 1.08D+00 1.15D+00
  649. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
  650. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
  651. E= -556.331454444868 Delta-E= -0.000000000269 Rises=F Damp=F
  652. DIIS: error= 3.18D-07 at cycle 13 NSaved= 13.
  653. NSaved=13 IEnMin=13 EnMin= -556.331454444868 IErMin=13 ErrMin= 3.18D-07
  654. ErrMax= 3.18D-07 EMaxC= 1.00D-01 BMatC= 5.62D-11 BMatP= 5.43D-10
  655. IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
  656. Coeff-Com: 0.854D-05-0.120D-04-0.461D-05-0.143D-04-0.171D-04 0.103D-03
  657. Coeff-Com: 0.384D-03 0.978D-03-0.206D-04-0.151D-01-0.587D-01 0.895D-01
  658. Coeff-Com: 0.983D+00
  659. Coeff: 0.854D-05-0.120D-04-0.461D-05-0.143D-04-0.171D-04 0.103D-03
  660. Coeff: 0.384D-03 0.978D-03-0.206D-04-0.151D-01-0.587D-01 0.895D-01
  661. Coeff: 0.983D+00
  662. Gap= 0.216 Goal= None Shift= 0.000
  663. Gap= 0.203 Goal= None Shift= 0.000
  664. RMSDP=6.84D-08 MaxDP=3.53D-06 DE=-2.69D-10 OVMax= 3.07D-06
  665. Cycle 14 Pass 1 IDiag 1:
  666. RMSU= 5.87D-08 CP: 3.73D-01 3.00D+00 1.13D+00 9.21D-01 1.20D+00
  667. CP: 1.07D+00 1.17D+00 1.10D+00 9.91D-01 1.15D+00
  668. CP: 1.08D+00 1.17D+00 1.09D+00
  669. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
  670. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
  671. E= -556.331454444895 Delta-E= -0.000000000027 Rises=F Damp=F
  672. DIIS: error= 6.42D-08 at cycle 14 NSaved= 14.
  673. NSaved=14 IEnMin=14 EnMin= -556.331454444895 IErMin=14 ErrMin= 6.42D-08
  674. ErrMax= 6.42D-08 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 5.62D-11
  675. IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
  676. Coeff-Com: 0.146D-05-0.191D-05 0.256D-05 0.105D-05-0.114D-04-0.285D-04
  677. Coeff-Com: -0.441D-04 0.276D-03 0.115D-02-0.579D-03-0.785D-02-0.589D-01
  678. Coeff-Com: 0.880D-01 0.978D+00
  679. Coeff: 0.146D-05-0.191D-05 0.256D-05 0.105D-05-0.114D-04-0.285D-04
  680. Coeff: -0.441D-04 0.276D-03 0.115D-02-0.579D-03-0.785D-02-0.589D-01
  681. Coeff: 0.880D-01 0.978D+00
  682. Gap= 0.216 Goal= None Shift= 0.000
  683. Gap= 0.203 Goal= None Shift= 0.000
  684. RMSDP=1.83D-08 MaxDP=8.62D-07 DE=-2.71D-11 OVMax= 5.97D-07
  685. Cycle 15 Pass 1 IDiag 1:
  686. RMSU= 9.78D-09 CP: 3.73D-01 3.00D+00 1.13D+00 9.21D-01 1.20D+00
  687. CP: 1.07D+00 1.17D+00 1.10D+00 9.91D-01 1.15D+00
  688. CP: 1.08D+00 1.17D+00 1.16D+00 1.06D+00
  689. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.
  690. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda.
  691. E= -556.331454444897 Delta-E= -0.000000000002 Rises=F Damp=F
  692. DIIS: error= 1.55D-08 at cycle 15 NSaved= 15.
  693. NSaved=15 IEnMin=15 EnMin= -556.331454444897 IErMin=15 ErrMin= 1.55D-08
  694. ErrMax= 1.55D-08 EMaxC= 1.00D-01 BMatC= 1.60D-13 BMatP= 3.23D-12
  695. IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
  696. Coeff-Com: -0.124D-06 0.194D-06 0.700D-06 0.176D-05-0.784D-06-0.173D-04
  697. Coeff-Com: -0.230D-04 0.207D-04 0.127D-03 0.777D-03 0.178D-02-0.102D-01
  698. Coeff-Com: -0.374D-01 0.104D+00 0.941D+00
  699. Coeff: -0.124D-06 0.194D-06 0.700D-06 0.176D-05-0.784D-06-0.173D-04
  700. Coeff: -0.230D-04 0.207D-04 0.127D-03 0.777D-03 0.178D-02-0.102D-01
  701. Coeff: -0.374D-01 0.104D+00 0.941D+00
  702. Gap= 0.216 Goal= None Shift= 0.000
  703. Gap= 0.203 Goal= None Shift= 0.000
  704. RMSDP=4.78D-09 MaxDP=4.86D-07 DE=-1.93D-12 OVMax= 1.09D-07
  705. SCF Done: E(UB97-1+HF-B97-1) = -556.331454445 A.U. after 15 cycles
  706. Convg = 0.4779D-08 -V/T = 2.0017
  707. S**2 = 0.7514
  708. KE= 5.553792219919D+02 PE=-1.815349366533D+03 EE= 4.556989556071D+02
  709. Annihilation of the first spin contaminant:
  710. S**2 before annihilation 0.7514, after 0.7500
  711. Leave Link 502 at Fri Apr 17 11:40:47 2009, MaxMem= 6291456 cpu: 282.9
  712. (Enter /opt//g03/l601.exe)
  713. Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0.
  714. **********************************************************************
  715. Population analysis using the SCF density.
  716. **********************************************************************
  717. Alpha occ. eigenvalues -- -66.16912 -19.15457 -19.15399 -19.14929 -10.23288
  718. Alpha occ. eigenvalues -- -5.33459 -3.68219 -3.68083 -3.68057 -1.05602
  719. Alpha occ. eigenvalues -- -1.02967 -1.02008 -0.70709 -0.58633 -0.53993
  720. Alpha occ. eigenvalues -- -0.51428 -0.46869 -0.46501 -0.39753 -0.38569
  721. Alpha occ. eigenvalues -- -0.36513 -0.35610 -0.33481 -0.31020 -0.20888
  722. Alpha virt. eigenvalues -- 0.00663 0.01259 0.02000 0.03831 0.04991
  723. Alpha virt. eigenvalues -- 0.06851 0.07067 0.08750 0.09521 0.10558
  724. Alpha virt. eigenvalues -- 0.12928 0.13992 0.15659 0.17018 0.17512
  725. Alpha virt. eigenvalues -- 0.19078 0.19648 0.21186 0.22204 0.23203
  726. Alpha virt. eigenvalues -- 0.23790 0.25353 0.26710 0.27096 0.28691
  727. Alpha virt. eigenvalues -- 0.29237 0.30133 0.31480 0.34177 0.35350
  728. Alpha virt. eigenvalues -- 0.37413 0.39302 0.43522 0.45289 0.52196
  729. Alpha virt. eigenvalues -- 0.54434 0.55138 0.57815 0.61277 0.62374
  730. Alpha virt. eigenvalues -- 0.65265 0.68041 0.71466 0.80296 0.91088
  731. Alpha virt. eigenvalues -- 0.92642 0.94215 0.99930 1.02117 1.04309
  732. Alpha virt. eigenvalues -- 1.06428 1.08270 1.10254 1.13201 1.14925
  733. Alpha virt. eigenvalues -- 1.18545 1.19243 1.22859 1.26951 1.29746
  734. Alpha virt. eigenvalues -- 1.33285 1.39461 1.41477 1.44313 1.46686
  735. Alpha virt. eigenvalues -- 1.51620 1.54762 1.56094 1.58945 1.66497
  736. Alpha virt. eigenvalues -- 1.68012 1.69880 1.75884 1.78139 2.03227
  737. Alpha virt. eigenvalues -- 2.06733 2.07467 2.12326 2.17917 2.43331
  738. Alpha virt. eigenvalues -- 2.47974 2.48747 2.49133 2.49830 2.52292
  739. Alpha virt. eigenvalues -- 2.56375 2.80379 2.82277 2.85903 2.93897
  740. Alpha virt. eigenvalues -- 2.97679 3.00938 3.07302 3.10171 3.12439
  741. Alpha virt. eigenvalues -- 3.12803 3.14429 3.19415 3.38678 3.40517
  742. Alpha virt. eigenvalues -- 3.79380 3.81604 3.83555 3.85194 4.04120
  743. Alpha virt. eigenvalues -- 4.96519 4.98063 4.99264 5.02494 5.07665
  744. Alpha virt. eigenvalues -- 5.11534 5.51247 5.53420 5.55970 5.84381
  745. Alpha virt. eigenvalues -- 11.36127 11.50115 11.52765 23.96872 49.94053
  746. Alpha virt. eigenvalues -- 49.94250 49.94800 141.30824
  747. Beta occ. eigenvalues -- -66.16584 -19.15184 -19.15167 -19.14736 -10.23290
  748. Beta occ. eigenvalues -- -5.33101 -3.67872 -3.67848 -3.67459 -1.04946
  749. Beta occ. eigenvalues -- -1.02334 -1.01477 -0.70479 -0.57767 -0.53474
  750. Beta occ. eigenvalues -- -0.50908 -0.46543 -0.46279 -0.39016 -0.38125
  751. Beta occ. eigenvalues -- -0.35766 -0.34981 -0.32626 -0.30529
  752. Beta virt. eigenvalues -- -0.10215 0.01614 0.02056 0.03033 0.05332
  753. Beta virt. eigenvalues -- 0.06890 0.07558 0.08686 0.09821 0.10992
  754. Beta virt. eigenvalues -- 0.12394 0.14115 0.14555 0.15986 0.17563
  755. Beta virt. eigenvalues -- 0.17997 0.19311 0.20261 0.21762 0.22646
  756. Beta virt. eigenvalues -- 0.23907 0.24437 0.25900 0.27446 0.27878
  757. Beta virt. eigenvalues -- 0.29378 0.29988 0.30610 0.31820 0.34877
  758. Beta virt. eigenvalues -- 0.35933 0.38333 0.39770 0.43860 0.45826
  759. Beta virt. eigenvalues -- 0.53078 0.54642 0.55901 0.58761 0.61662
  760. Beta virt. eigenvalues -- 0.62708 0.66813 0.68979 0.72116 0.82899
  761. Beta virt. eigenvalues -- 0.91590 0.93017 0.94919 1.00119 1.02616
  762. Beta virt. eigenvalues -- 1.04937 1.07459 1.08603 1.10764 1.13591
  763. Beta virt. eigenvalues -- 1.15338 1.18901 1.19954 1.24230 1.27758
  764. Beta virt. eigenvalues -- 1.30587 1.33538 1.39601 1.41774 1.44411
  765. Beta virt. eigenvalues -- 1.47016 1.51878 1.54799 1.56085 1.59255
  766. Beta virt. eigenvalues -- 1.66598 1.68123 1.70010 1.76089 1.78196
  767. Beta virt. eigenvalues -- 2.03265 2.06989 2.07709 2.12385 2.17986
  768. Beta virt. eigenvalues -- 2.43370 2.48068 2.48828 2.49239 2.49998
  769. Beta virt. eigenvalues -- 2.52440 2.56385 2.80471 2.82880 2.86559
  770. Beta virt. eigenvalues -- 2.94512 2.98239 3.01125 3.07729 3.10591
  771. Beta virt. eigenvalues -- 3.12741 3.13327 3.14814 3.19974 3.39188
  772. Beta virt. eigenvalues -- 3.41083 3.79653 3.81662 3.83644 3.85490
  773. Beta virt. eigenvalues -- 4.04381 4.97021 4.98549 4.99878 5.03385
  774. Beta virt. eigenvalues -- 5.08138 5.12077 5.51566 5.53711 5.56328
  775. Beta virt. eigenvalues -- 5.85166 11.37010 11.50430 11.53051 23.96870
  776. Beta virt. eigenvalues -- 49.94260 49.94497 49.94983 141.31212
  777. Alpha Molecular Orbital Coefficients
  778. 20 21 22 23 24
  779. O O O O O
  780. EIGENVALUES -- -0.38569 -0.36513 -0.35610 -0.33481 -0.31020
  781. 1 1 Si 1S 0.00757 -0.00533 0.00418 -0.00437 0.00025
  782. 2 2S 0.02081 -0.01461 0.01148 -0.01199 0.00068
  783. 3 3S -0.04762 0.03324 -0.02627 0.02731 -0.00160
  784. 4 4S -0.08082 0.05795 -0.04505 0.04791 -0.00259
  785. 5 5S 0.15199 -0.11188 0.08646 -0.09781 0.01336
  786. 6 6S 0.08111 -0.09130 0.09450 -0.03520 -0.05830
  787. 7 7PX 0.00122 -0.00068 -0.00250 -0.00788 -0.00657
  788. 8 7PY -0.01737 -0.02571 0.01465 -0.01222 -0.00628
  789. 9 7PZ 0.01086 -0.01542 -0.01949 0.01653 -0.00440
  790. 10 8PX 0.00188 -0.00051 -0.00446 -0.01448 -0.01140
  791. 11 8PY -0.03116 -0.04626 0.02605 -0.02148 -0.01134
  792. 12 8PZ 0.02016 -0.02698 -0.03496 0.03013 -0.00837
  793. 13 9PX 0.00098 -0.00632 0.00561 0.02382 0.01203
  794. 14 9PY 0.04171 0.06421 -0.03276 0.02479 0.01660
  795. 15 9PZ -0.03435 0.02919 0.04693 -0.04518 0.01638
  796. 16 10PX -0.02538 0.04224 0.00816 0.00738 0.04520
  797. 17 10PY 0.05637 0.09132 -0.06878 0.07451 0.01880
  798. 18 10PZ -0.00366 0.09387 0.08183 -0.04133 -0.00672
  799. 19 11PX -0.02328 0.04402 -0.04517 -0.06338 0.02257
  800. 20 11PY -0.00896 0.00346 0.02107 0.08146 -0.00568
  801. 21 11PZ 0.04447 -0.02847 0.02948 0.00857 -0.04898
  802. 22 12S 0.00847 0.00512 0.03573 0.00355 -0.01751
  803. 23 12PX -0.00026 0.01251 0.01180 0.00545 0.00199
  804. 24 12PY -0.00376 -0.00186 -0.00874 -0.00378 0.00404
  805. 25 12PZ 0.00560 0.02102 0.00726 -0.00602 -0.00639
  806. 26 13D 0 -0.05300 -0.04611 -0.00388 -0.02543 0.03527
  807. 27 13D+1 -0.00721 0.03184 0.05268 0.00954 0.04601
  808. 28 13D-1 0.00569 0.01345 -0.02641 0.01546 0.02170
  809. 29 13D+2 0.00589 -0.02930 0.03247 0.05230 -0.00896
  810. 30 13D-2 -0.00419 -0.03611 0.00895 -0.00403 -0.01359
  811. 31 2 O 1S 0.01440 0.00047 0.01378 -0.01705 0.00256
  812. 32 2S 0.02360 0.00063 0.02257 -0.02790 0.00423
  813. 33 2PX 0.04027 0.02532 0.04916 -0.02693 0.21642
  814. 34 2PY -0.04815 0.03300 -0.07689 0.14278 0.08379
  815. 35 2PZ 0.05005 0.03502 -0.06671 0.09030 -0.05294
  816. 36 3S -0.07235 0.00072 -0.07003 0.08499 -0.01370
  817. 37 3PX 0.05863 0.03799 0.07246 -0.03894 0.32021
  818. 38 3PY -0.06954 0.04973 -0.11310 0.21050 0.12397
  819. 39 3PZ 0.07404 0.04997 -0.10290 0.13478 -0.07824
  820. 40 4S -0.10602 -0.03593 -0.08925 0.11675 -0.00453
  821. 41 4PX 0.05599 0.02913 0.07155 -0.03993 0.32705
  822. 42 4PY -0.06510 0.04962 -0.11195 0.20934 0.12553
  823. 43 4PZ 0.06329 0.05027 -0.07090 0.11168 -0.07402
  824. 44 5S -0.07316 0.00766 -0.04728 0.00348 0.04890
  825. 45 5PX -0.00756 -0.00587 0.04649 0.01595 0.07239
  826. 46 5PY 0.03042 0.04479 -0.04929 0.01160 0.03322
  827. 47 5PZ -0.00770 -0.03837 0.02551 0.06141 -0.02412
  828. 48 6D 0 -0.00239 -0.00125 0.00488 -0.00303 0.00127
  829. 49 6D+1 0.00086 -0.00159 -0.00323 0.00006 -0.00919
  830. 50 6D-1 -0.00324 -0.00449 0.00437 -0.00635 -0.00281
  831. 51 6D+2 -0.00157 -0.00038 -0.00043 0.00359 0.00406
  832. 52 6D-2 -0.00380 -0.00012 -0.00153 0.00407 -0.00403
  833. 53 3 O 1S 0.01721 -0.01732 0.00556 0.00058 0.00038
  834. 54 2S 0.02825 -0.02837 0.00914 0.00088 0.00058
  835. 55 2PX -0.07350 0.13844 0.07228 -0.02680 -0.00537
  836. 56 2PY 0.11029 -0.09975 0.04607 0.04512 -0.02543
  837. 57 2PZ 0.03996 0.11701 0.16837 0.10563 -0.10340
  838. 58 3S -0.08868 0.08714 -0.02873 -0.00179 -0.00190
  839. 59 3PX -0.10914 0.20486 0.10722 -0.03993 -0.00899
  840. 60 3PY 0.16314 -0.14578 0.06687 0.06829 -0.03764
  841. 61 3PZ 0.05950 0.17444 0.25075 0.15597 -0.15181
  842. 62 4S -0.09151 0.11099 -0.04125 0.00134 -0.00986
  843. 63 4PX -0.09419 0.18090 0.10154 -0.02754 -0.01152
  844. 64 4PY 0.15579 -0.14223 0.06812 0.06816 -0.03409
  845. 65 4PZ 0.04927 0.16625 0.23615 0.14844 -0.15376
  846. 66 5S -0.03383 0.00240 0.03772 0.05549 -0.00380
  847. 67 5PX -0.02576 0.04613 0.00087 -0.03264 0.00495
  848. 68 5PY -0.00935 -0.00636 0.00973 -0.01148 -0.00228
  849. 69 5PZ 0.02053 0.02065 0.05455 0.04581 -0.01753
  850. 70 6D 0 -0.00476 0.00776 0.00306 -0.00025 -0.00019
  851. 71 6D+1 -0.00269 -0.00371 -0.00674 -0.00295 0.00234
  852. 72 6D-1 0.00272 0.00538 0.00690 0.00523 -0.00434
  853. 73 6D+2 -0.00305 0.00019 -0.00507 -0.00171 0.00204
  854. 74 6D-2 -0.00656 0.00682 0.00292 -0.00294 0.00065
  855. 75 4 O 1S 0.02999 -0.00322 -0.00490 -0.00095 0.00156
  856. 76 2S 0.04915 -0.00530 -0.00802 -0.00162 0.00257
  857. 77 2PX -0.02738 0.12210 -0.08198 -0.11435 -0.04151
  858. 78 2PY -0.09366 -0.01356 -0.03409 -0.07074 -0.03225
  859. 79 2PZ 0.19346 0.09741 -0.08045 -0.08367 -0.00558
  860. 80 3S -0.15194 0.01575 0.02452 0.00674 -0.00869
  861. 81 3PX -0.03869 0.18066 -0.12241 -0.16802 -0.06157
  862. 82 3PY -0.13971 -0.02059 -0.04988 -0.10591 -0.04762
  863. 83 3PZ 0.28513 0.14667 -0.11793 -0.12422 -0.00826
  864. 84 4S -0.19321 0.04427 0.04333 -0.01096 -0.00101
  865. 85 4PX -0.04604 0.16235 -0.11225 -0.16768 -0.06377
  866. 86 4PY -0.11093 -0.00745 -0.05669 -0.09717 -0.04807
  867. 87 4PZ 0.25766 0.13608 -0.11342 -0.12766 -0.00287
  868. 88 5S -0.08869 0.02639 0.00685 -0.05534 0.01318
  869. 89 5PX 0.03040 -0.00641 -0.04176 -0.04776 -0.01551
  870. 90 5PY -0.03419 0.00959 0.00462 -0.00274 -0.01625
  871. 91 5PZ -0.00174 0.03377 -0.00493 -0.00918 0.00542
  872. 92 6D 0 0.00845 0.00655 -0.00574 -0.00633 -0.00055
  873. 93 6D+1 -0.00461 0.00693 -0.00276 -0.00421 -0.00174
  874. 94 6D-1 -0.00871 -0.00456 0.00020 -0.00061 -0.00068
  875. 95 6D+2 -0.00118 -0.00039 -0.00097 -0.00105 -0.00016
  876. 96 6D-2 -0.00013 -0.00246 0.00330 0.00395 0.00059
  877. 97 5 C 1S -0.00406 0.00018 -0.00011 0.00396 -0.00126
  878. 98 2S -0.00666 0.00028 -0.00004 0.00635 -0.00201
  879. 99 2PX -0.02843 -0.03744 -0.04500 0.01102 -0.08447
  880. 100 2PY 0.02970 -0.03015 0.05287 -0.08166 -0.03415
  881. 101 2PZ -0.03566 -0.02269 0.06601 -0.04803 0.01821
  882. 102 3S 0.02039 -0.00285 0.00114 -0.02013 0.00650
  883. 103 3PX -0.04263 -0.05618 -0.06445 0.01373 -0.11773
  884. 104 3PY 0.04461 -0.04145 0.07436 -0.11546 -0.04966
  885. 105 3PZ -0.05444 -0.03422 0.09584 -0.06747 0.02569
  886. 106 4S 0.02096 0.02916 -0.05200 0.00539 -0.00647
  887. 107 4PX -0.03112 -0.05030 -0.03764 0.00947 -0.09432
  888. 108 4PY 0.03015 -0.02193 0.03802 -0.07958 -0.04692
  889. 109 4PZ -0.03576 -0.03304 0.06450 -0.05451 0.01972
  890. 110 5S -0.03483 -0.00803 -0.04706 0.02359 -0.00084
  891. 111 5PX 0.00063 -0.01399 -0.00337 -0.00047 -0.01413
  892. 112 5PY 0.00435 -0.00230 -0.00311 -0.00716 -0.00748
  893. 113 5PZ 0.01156 -0.00449 0.02029 -0.01132 0.00511
  894. 114 6D 0 -0.00011 -0.00538 0.02162 -0.02516 0.00841
  895. 115 6D+1 0.00443 0.00035 0.00164 -0.00564 -0.00626
  896. 116 6D-1 -0.00673 -0.00297 -0.00008 0.00097 -0.00728
  897. 117 6D+2 -0.00325 -0.00812 -0.00121 -0.00787 -0.02830
  898. 118 6D-2 -0.00395 0.00181 0.00226 0.00168 0.01645
  899. 119 6 H 1S -0.01646 -0.02591 -0.05668 0.02239 -0.09473
  900. 120 2S -0.02180 -0.03678 -0.08004 0.03334 -0.15275
  901. 121 3S 0.00152 0.00332 -0.03769 0.01061 -0.09129
  902. 122 4PX 0.00029 0.00111 0.00452 -0.00206 0.00552
  903. 123 4PY 0.00160 -0.00173 0.00438 -0.00532 -0.00193
  904. 124 4PZ -0.00203 -0.00373 0.00141 -0.00348 -0.00116
  905. 125 7 H 1S -0.01603 -0.02539 0.08152 -0.07830 0.02061
  906. 126 2S -0.02141 -0.04029 0.13190 -0.12558 0.03624
  907. 127 3S -0.00245 -0.00465 0.06373 -0.08552 0.02215
  908. 128 4PX -0.00167 -0.00291 -0.00107 -0.00126 -0.00506
  909. 129 4PY 0.00209 -0.00080 -0.00085 -0.00135 -0.00338
  910. 130 4PZ -0.00023 0.00204 -0.00666 0.00676 -0.00152
  911. 131 8 H 1S 0.03254 -0.03951 0.01709 -0.00170 0.00202
  912. 132 2S 0.02420 -0.03648 0.01515 -0.01762 -0.00277
  913. 133 3S 0.05904 -0.04276 0.01331 0.01466 -0.00897
  914. 134 4PX -0.00997 0.01823 0.00681 -0.00093 0.00141
  915. 135 4PY 0.00614 -0.00280 0.00120 0.00524 -0.00305
  916. 136 4PZ 0.00723 0.01006 0.01818 0.01047 -0.01170
  917. 137 9 H 1S -0.00511 0.04317 -0.03570 0.07225 0.07373
  918. 138 2S -0.00854 0.06300 -0.05282 0.10921 0.11693
  919. 139 3S 0.01873 0.03503 -0.02769 0.05515 0.07281
  920. 140 4PX -0.00180 0.00063 -0.00560 0.00532 -0.00135
  921. 141 4PY 0.00107 0.00316 -0.00029 0.00252 0.00504
  922. 142 4PZ -0.00207 -0.00018 0.00390 -0.00187 0.00311
  923. 143 10 H 1S 0.06066 -0.02128 -0.00795 -0.00452 0.00647
  924. 144 2S 0.06523 -0.03350 -0.01249 0.00514 -0.00273
  925. 145 3S 0.08868 -0.05574 -0.04279 -0.01968 0.00422
  926. 146 4PX 0.00593 0.00984 -0.01062 -0.01092 -0.00370
  927. 147 4PY -0.01737 0.00047 -0.00111 -0.00871 -0.00205
  928. 148 4PZ 0.01177 0.01436 -0.00873 -0.00710 -0.00158
  929. 25 26 27 28 29
  930. O V V V V
  931. EIGENVALUES -- -0.20888 0.00663 0.01259 0.02000 0.03831
  932. 1 1 Si 1S 0.01437 -0.00045 -0.00075 -0.00385 0.00442
  933. 2 2S 0.03952 -0.00111 -0.00208 -0.01051 0.01193
  934. 3 3S -0.09119 0.00138 0.00506 0.02346 -0.02544
  935. 4 4S -0.15723 0.01077 0.00766 0.04804 -0.06035
  936. 5 5S 0.21244 -0.09376 -0.01139 -0.13366 0.22316
  937. 6 6S 1.07823 0.70151 0.07704 0.19580 -0.91125
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  955. 24 12PY -0.02046 0.63498 -0.32081 -0.71181 0.67596
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  959. 28 13D-1 0.04697 -0.00690 -0.00834 -0.02784 -0.01143
  960. 29 13D+2 -0.03757 0.01141 -0.03440 0.00364 -0.01074
  961. 30 13D-2 0.05370 -0.00408 -0.03543 0.01117 -0.00201
  962. 31 2 O 1S 0.01008 0.01070 -0.00637 0.00225 0.01481
  963. 32 2S 0.01668 0.01808 -0.01056 0.00380 0.02459
  964. 33 2PX 0.03422 -0.00610 -0.02555 0.02776 -0.00077
  965. 34 2PY 0.07993 -0.03174 -0.00637 -0.01148 0.02194
  966. 35 2PZ 0.08419 -0.01626 0.01836 0.00038 0.01285
  967. 36 3S -0.05251 -0.06466 0.03384 -0.01332 -0.07905
  968. 37 3PX 0.05020 -0.00903 -0.03854 0.04605 -0.00311
  969. 38 3PY 0.11873 -0.05328 -0.01256 -0.01737 0.03004
  970. 39 3PZ 0.12650 -0.01973 0.02775 -0.00330 0.01685
  971. 40 4S -0.11231 -0.07373 0.06448 -0.04294 -0.22474
  972. 41 4PX 0.05243 -0.01938 -0.04852 0.02823 -0.00336
  973. 42 4PY 0.13572 -0.02102 0.00568 -0.01334 0.06667
  974. 43 4PZ 0.14256 -0.04167 0.02248 0.03388 0.05908
  975. 44 5S -0.25164 -0.64960 -0.27434 -0.35917 0.27646
  976. 45 5PX 0.02808 -0.08182 -0.12092 0.04224 -0.00476
  977. 46 5PY 0.08329 -0.22049 0.05058 -0.06635 0.07425
  978. 47 5PZ 0.10732 0.20355 0.13044 -0.02656 -0.48001
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  980. 49 6D+1 0.00258 -0.00205 -0.00446 -0.00114 0.00118
  981. 50 6D-1 -0.00019 -0.00186 0.00387 0.00332 0.00242
  982. 51 6D+2 0.00288 -0.00163 -0.00134 0.00233 -0.00034
  983. 52 6D-2 0.00171 -0.00068 0.00320 0.00052 0.00002
  984. 53 3 O 1S 0.01821 0.01265 0.02158 -0.01265 -0.00224
  985. 54 2S 0.03006 0.02134 0.03599 -0.02090 -0.00379
  986. 55 2PX 0.07416 -0.00867 -0.02508 -0.00892 -0.00351
  987. 56 2PY 0.01873 -0.05479 -0.01106 0.02666 -0.00001
  988. 57 2PZ 0.01965 -0.00184 -0.00739 -0.02146 -0.03741
  989. 58 3S -0.09357 -0.07679 -0.11941 0.06459 0.01416
  990. 59 3PX 0.10973 -0.00803 -0.03889 -0.01510 -0.00419
  991. 60 3PY 0.02408 -0.08200 -0.01347 0.04101 -0.00474
  992. 61 3PZ 0.02931 -0.00524 -0.01049 -0.03229 -0.06047
  993. 62 4S -0.18570 -0.09479 -0.24211 0.18850 0.02307
  994. 63 4PX 0.13117 -0.01693 -0.00345 -0.03239 -0.02895
  995. 64 4PY 0.01502 -0.10654 -0.06689 0.06330 0.01585
  996. 65 4PZ 0.02630 0.00072 -0.02806 -0.02884 -0.04181
  997. 66 5S -0.26538 -0.94258 -0.61163 -0.00430 0.36642
  998. 67 5PX 0.10346 0.16513 -0.09073 0.10143 -0.10168
  999. 68 5PY 0.05692 -0.18401 0.02306 0.02545 0.03398
  1000. 69 5PZ -0.00747 -0.10888 -0.00708 -0.12760 -0.01694
  1001. 70 6D 0 -0.00130 0.00202 -0.00046 -0.00003 -0.00098
  1002. 71 6D+1 0.00073 0.00089 -0.00029 -0.00020 -0.00073
  1003. 72 6D-1 -0.00041 0.00061 -0.00252 -0.00005 -0.00333
  1004. 73 6D+2 -0.00243 0.00125 -0.00192 -0.00077 0.00024
  1005. 74 6D-2 0.00751 -0.00105 0.00292 -0.00334 0.00265
  1006. 75 4 O 1S 0.01126 0.02437 -0.01338 -0.00468 -0.00561
  1007. 76 2S 0.01865 0.04081 -0.02211 -0.00779 -0.00949
  1008. 77 2PX 0.03600 0.01038 -0.04422 0.02321 -0.01001
  1009. 78 2PY 0.09124 -0.03325 -0.02728 -0.00428 0.00008
  1010. 79 2PZ 0.00205 -0.03448 0.02682 -0.01325 -0.03115
  1011. 80 3S -0.05884 -0.13926 0.06923 0.02500 0.03516
  1012. 81 3PX 0.05224 0.01218 -0.06910 0.03580 -0.01907
  1013. 82 3PY 0.13668 -0.04839 -0.04074 -0.00493 0.00089
  1014. 83 3PZ 0.00053 -0.05157 0.03823 -0.02147 -0.05162
  1015. 84 4S -0.11347 -0.23924 0.20633 0.05719 0.02940
  1016. 85 4PX 0.05944 0.02734 -0.06702 0.03914 0.00322
  1017. 86 4PY 0.15132 -0.02577 -0.07140 -0.01961 -0.01503
  1018. 87 4PZ -0.00158 -0.09680 0.08335 -0.00999 -0.02991
  1019. 88 5S -0.12799 -1.12520 0.28363 -0.41392 0.91375
  1020. 89 5PX 0.00247 -0.07368 -0.09846 0.02351 0.09366
  1021. 90 5PY 0.10494 -0.04233 -0.03283 0.05123 -0.15834
  1022. 91 5PZ 0.01454 -0.15220 -0.02333 -0.21184 0.04099
  1023. 92 6D 0 0.00023 -0.00106 0.00101 -0.00058 -0.00185
  1024. 93 6D+1 0.00080 -0.00067 -0.00230 0.00129 0.00018
  1025. 94 6D-1 0.00560 0.00181 -0.00110 -0.00052 -0.00104
  1026. 95 6D+2 -0.00138 0.00263 0.00175 0.00059 -0.00175
  1027. 96 6D-2 0.00008 0.00006 0.00033 -0.00022 0.00150
  1028. 97 5 C 1S 0.00288 0.00208 0.02654 0.02805 0.00053
  1029. 98 2S 0.00470 0.00336 0.04426 0.04681 0.00110
  1030. 99 2PX -0.00765 -0.02192 -0.01542 0.00766 -0.00864
  1031. 100 2PY 0.00174 0.00636 0.00106 0.03076 0.00121
  1032. 101 2PZ -0.00998 -0.02200 0.00656 -0.02347 -0.02868
  1033. 102 3S -0.01561 -0.00975 -0.15156 -0.15469 -0.01077
  1034. 103 3PX -0.00997 -0.03445 -0.02796 0.02116 -0.01100
  1035. 104 3PY 0.00770 0.00239 -0.00278 0.04112 -0.00821
  1036. 105 3PZ -0.01442 -0.03721 0.01380 -0.03885 -0.04501
  1037. 106 4S 0.00124 -0.04852 -0.21595 -0.32793 0.02774
  1038. 107 4PX -0.03077 -0.05536 -0.03609 0.00309 -0.06152
  1039. 108 4PY 0.01925 0.07527 0.01767 0.12398 0.08704
  1040. 109 4PZ -0.01480 -0.07683 -0.07090 -0.08591 -0.09991
  1041. 110 5S -0.06333 -0.47503 0.03860 0.07536 -0.03970
  1042. 111 5PX -0.00635 0.05799 0.08889 0.11225 -0.17607
  1043. 112 5PY -0.00009 -0.05438 -0.19173 -0.20805 0.30472
  1044. 113 5PZ 0.00837 0.28673 0.37185 0.58042 0.01775
  1045. 114 6D 0 -0.00776 0.00098 0.00027 0.00041 -0.00022
  1046. 115 6D+1 -0.00485 0.00016 0.00242 0.00140 -0.00404
  1047. 116 6D-1 0.00205 -0.00014 0.00014 -0.00583 0.00830
  1048. 117 6D+2 -0.01076 0.00768 0.00167 -0.00026 -0.00069
  1049. 118 6D-2 0.00047 0.00245 -0.00538 0.00199 0.00846
  1050. 119 6 H 1S -0.00854 0.00096 -0.00420 -0.00090 -0.00059
  1051. 120 2S -0.00530 -0.00075 0.01881 0.02818 0.00498
  1052. 121 3S 0.01053 0.09889 -0.00853 -0.05482 0.02206
  1053. 122 4PX -0.00053 0.00452 0.01132 0.00819 0.00017
  1054. 123 4PY -0.00008 0.00215 -0.00223 -0.00088 0.00370
  1055. 124 4PZ -0.00256 -0.00322 -0.00223 0.00101 -0.00313
  1056. 125 7 H 1S -0.01671 -0.00254 0.00280 -0.00703 -0.00457
  1057. 126 2S -0.03395 0.01437 0.05861 0.06052 0.00089
  1058. 127 3S -0.03611 -0.03399 -0.04896 -0.15165 0.08443
  1059. 128 4PX -0.00091 -0.00278 -0.00026 -0.00038 -0.00326
  1060. 129 4PY 0.00198 0.00111 -0.00038 0.00243 0.00720
  1061. 130 4PZ 0.00192 0.00166 0.00705 0.00843 0.00254
  1062. 131 8 H 1S 0.03606 -0.00480 0.03203 -0.01575 0.00853
  1063. 132 2S 0.07796 0.04112 0.10893 -0.05602 0.01055
  1064. 133 3S 0.04232 0.25640 0.34797 -0.28681 0.03291
  1065. 134 4PX 0.00456 0.00454 0.00302 -0.00611 0.00068
  1066. 135 4PY -0.00268 0.01681 0.01160 -0.00855 -0.00403
  1067. 136 4PZ 0.00568 -0.00422 -0.00300 0.00104 -0.00071
  1068. 137 9 H 1S 0.01599 -0.00171 -0.00623 -0.00713 0.00964
  1069. 138 2S 0.03897 0.00359 -0.00154 0.05259 0.01376
  1070. 139 3S 0.06003 0.02456 -0.02848 -0.00525 0.11456
  1071. 140 4PX -0.00044 -0.00209 -0.00129 -0.00639 -0.00279
  1072. 141 4PY 0.00032 0.00163 -0.00887 -0.01084 0.00122
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  1074. 143 10 H 1S 0.01082 0.02282 -0.00428 -0.00867 -0.01219
  1075. 144 2S 0.02953 0.09517 -0.04967 -0.00781 -0.01798
  1076. 145 3S -0.00047 0.53481 -0.20206 0.18668 -0.14743
  1077. 146 4PX 0.00500 -0.01416 0.00519 -0.00413 0.00005
  1078. 147 4PY 0.00960 0.00338 -0.00519 -0.00003 0.00140
  1079. 148 4PZ 0.00055 0.01460 -0.00763 0.00324 -0.00146
  1080. 30
  1081. V
  1082. EIGENVALUES -- 0.04991
  1083. 1 1 Si 1S 0.00259
  1084. 2 2S 0.00702
  1085. 3 3S -0.01516
  1086. 4 4S -0.03522
  1087. 5 5S 0.14096
  1088. 6 6S -0.63673
  1089. 7 7PX 0.01766
  1090. 8 7PY 0.00288
  1091. 9 7PZ 0.02984
  1092. 10 8PX 0.03054
  1093. 11 8PY 0.00672
  1094. 12 8PZ 0.05101
  1095. 13 9PX -0.03906
  1096. 14 9PY -0.02497
  1097. 15 9PZ -0.05918
  1098. 16 10PX -0.14781
  1099. 17 10PY 0.06005
  1100. 18 10PZ -0.28139
  1101. 19 11PX -0.35529
  1102. 20 11PY -0.51418
  1103. 21 11PZ -0.83008
  1104. 22 12S -0.91067
  1105. 23 12PX -0.11292
  1106. 24 12PY 0.76300
  1107. 25 12PZ -0.09211
  1108. 26 13D 0 0.03813
  1109. 27 13D+1 0.02283
  1110. 28 13D-1 0.01523
  1111. 29 13D+2 0.01829
  1112. 30 13D-2 0.01966
  1113. 31 2 O 1S -0.02117
  1114. 32 2S -0.03529
  1115. 33 2PX 0.02730
  1116. 34 2PY -0.03650
  1117. 35 2PZ 0.01346
  1118. 36 3S 0.11782
  1119. 37 3PX 0.03460
  1120. 38 3PY -0.05245
  1121. 39 3PZ 0.01919
  1122. 40 4S 0.26786
  1123. 41 4PX 0.10077
  1124. 42 4PY -0.11124
  1125. 43 4PZ 0.00965
  1126. 44 5S 1.69686
  1127. 45 5PX 0.10094
  1128. 46 5PY -0.11119
  1129. 47 5PZ -0.21046
  1130. 48 6D 0 -0.00141
  1131. 49 6D+1 -0.00021
  1132. 50 6D-1 0.00176
  1133. 51 6D+2 -0.00087
  1134. 52 6D-2 -0.00040
  1135. 53 3 O 1S -0.00728
  1136. 54 2S -0.01230
  1137. 55 2PX 0.03445
  1138. 56 2PY 0.00547
  1139. 57 2PZ 0.02867
  1140. 58 3S 0.04435
  1141. 59 3PX 0.05047
  1142. 60 3PY 0.00422
  1143. 61 3PZ 0.04384
  1144. 62 4S 0.04636
  1145. 63 4PX 0.05596
  1146. 64 4PY 0.03704
  1147. 65 4PZ 0.04998
  1148. 66 5S 0.75932
  1149. 67 5PX 0.00642
  1150. 68 5PY 0.11943
  1151. 69 5PZ 0.21127
  1152. 70 6D 0 -0.00145
  1153. 71 6D+1 0.00289
  1154. 72 6D-1 0.00224
  1155. 73 6D+2 0.00376
  1156. 74 6D-2 0.00060
  1157. 75 4 O 1S 0.00985
  1158. 76 2S 0.01627
  1159. 77 2PX 0.02066
  1160. 78 2PY 0.02231
  1161. 79 2PZ 0.02176
  1162. 80 3S -0.05033
  1163. 81 3PX 0.03079
  1164. 82 3PY 0.03125
  1165. 83 3PZ 0.03207
  1166. 84 4S -0.14991
  1167. 85 4PX 0.04147
  1168. 86 4PY 0.05681
  1169. 87 4PZ 0.02080
  1170. 88 5S 0.21474
  1171. 89 5PX 0.03792
  1172. 90 5PY 0.00347
  1173. 91 5PZ 0.21745
  1174. 92 6D 0 -0.00071
  1175. 93 6D+1 -0.00171
  1176. 94 6D-1 0.00417
  1177. 95 6D+2 -0.00355
  1178. 96 6D-2 -0.00185
  1179. 97 5 C 1S 0.01338
  1180. 98 2S 0.02208
  1181. 99 2PX -0.00090
  1182. 100 2PY -0.04035
  1183. 101 2PZ 0.00277
  1184. 102 3S -0.05671
  1185. 103 3PX -0.00878
  1186. 104 3PY -0.06083
  1187. 105 3PZ -0.00195
  1188. 106 4S -0.30954
  1189. 107 4PX 0.07800
  1190. 108 4PY -0.23787
  1191. 109 4PZ 0.19729
  1192. 110 5S 0.48829
  1193. 111 5PX 0.61430
  1194. 112 5PY -0.47350
  1195. 113 5PZ 0.69209
  1196. 114 6D 0 -0.00348
  1197. 115 6D+1 0.01511
  1198. 116 6D-1 -0.02063
  1199. 117 6D+2 -0.00851
  1200. 118 6D-2 -0.01075
  1201. 119 6 H 1S -0.01176
  1202. 120 2S 0.03557
  1203. 121 3S -0.24318
  1204. 122 4PX 0.00177
  1205. 123 4PY -0.00641
  1206. 124 4PZ 0.00948
  1207. 125 7 H 1S -0.02140
  1208. 126 2S -0.00183
  1209. 127 3S -0.32565
  1210. 128 4PX 0.00674
  1211. 129 4PY -0.00888
  1212. 130 4PZ 0.00596
  1213. 131 8 H 1S -0.01562
  1214. 132 2S -0.03556
  1215. 133 3S -0.38207
  1216. 134 4PX 0.00263
  1217. 135 4PY -0.00576
  1218. 136 4PZ 0.00490
  1219. 137 9 H 1S 0.00356
  1220. 138 2S 0.01205
  1221. 139 3S -0.14183
  1222. 140 4PX 0.00869
  1223. 141 4PY -0.00228
  1224. 142 4PZ 0.01095
  1225. 143 10 H 1S 0.02111
  1226. 144 2S 0.05615
  1227. 145 3S -0.02634
  1228. 146 4PX 0.00297
  1229. 147 4PY 0.00757
  1230. 148 4PZ 0.00017
  1231. Beta Molecular Orbital Coefficients.
  1232. 20 21 22 23 24
  1233. O O O O O
  1234. EIGENVALUES -- -0.38125 -0.35766 -0.34981 -0.32626 -0.30529
  1235. 1 1 Si 1S 0.00682 -0.00406 0.00493 -0.00456 -0.00043
  1236. 2 2S 0.01876 -0.01121 0.01358 -0.01255 -0.00118
  1237. 3 3S -0.04312 0.02598 -0.03138 0.02890 0.00277
  1238. 4 4S -0.07193 0.04201 -0.05174 0.04858 0.00417
  1239. 5 5S 0.13995 -0.08512 0.10332 -0.10313 -0.00323
  1240. 6 6S 0.02365 0.00124 0.05490 0.00779 -0.03196
  1241. 7 7PX 0.01348 -0.00176 0.00056 -0.00482 -0.00653
  1242. 8 7PY -0.01934 -0.01653 0.01514 -0.01185 -0.00812
  1243. 9 7PZ 0.01088 -0.01951 -0.01537 0.01983 0.00003
  1244. 10 8PX 0.02379 -0.00226 0.00068 -0.00892 -0.01134
  1245. 11 8PY -0.03511 -0.02953 0.02672 -0.02055 -0.01447
  1246. 12 8PZ 0.02012 -0.03421 -0.02772 0.03622 -0.00034
  1247. 13 9PX -0.02884 -0.00465 0.00063 0.01560 0.01272
  1248. 14 9PY 0.05039 0.04071 -0.03296 0.02323 0.02013
  1249. 15 9PZ -0.03423 0.03983 0.03886 -0.05555 0.00350
  1250. 16 10PX -0.06056 0.04004 -0.00671 -0.00379 0.03732
  1251. 17 10PY 0.05286 0.04840 -0.06539 0.06272 0.02514
  1252. 18 10PZ -0.00138 0.09721 0.06004 -0.04723 -0.01349
  1253. 19 11PX -0.02813 0.04986 -0.07509 -0.05533 0.02079
  1254. 20 11PY -0.01724 0.00971 0.02332 0.08180 0.00891
  1255. 21 11PZ 0.03119 -0.01403 0.03374 0.01053 -0.05222
  1256. 22 12S -0.00619 0.02496 0.02365 0.01308 -0.00940
  1257. 23 12PX 0.00176 0.00936 0.01372 0.00586 0.00106
  1258. 24 12PY -0.00254 -0.00815 -0.00614 -0.00781 0.00149
  1259. 25 12PZ 0.00337 0.01838 0.00161 -0.00438 -0.00363
  1260. 26 13D 0 -0.05337 -0.04243 0.00790 -0.04060 0.02457
  1261. 27 13D+1 -0.00268 0.04655 0.04616 0.00362 0.04642
  1262. 28 13D-1 0.00571 0.01386 -0.02910 0.01878 0.02624
  1263. 29 13D+2 -0.00153 -0.02882 0.04367 0.04175 -0.00463
  1264. 30 13D-2 -0.03020 -0.01736 0.00268 -0.00118 -0.01120
  1265. 31 2 O 1S 0.01397 0.00386 0.01271 -0.01790 -0.00036
  1266. 32 2S 0.02286 0.00616 0.02091 -0.02941 -0.00063
  1267. 33 2PX 0.03017 0.03987 0.04432 -0.05721 0.21078
  1268. 34 2PY -0.05134 0.01521 -0.07572 0.14011 0.11051
  1269. 35 2PZ 0.05408 0.01495 -0.06913 0.11209 -0.03043
  1270. 36 3S -0.06890 -0.01602 -0.06660 0.09196 0.00271
  1271. 37 3PX 0.04334 0.05954 0.06505 -0.08361 0.31181
  1272. 38 3PY -0.07447 0.02360 -0.11156 0.20646 0.16324
  1273. 39 3PZ 0.08063 0.01934 -0.10561 0.16727 -0.04460
  1274. 40 4S -0.10918 -0.05644 -0.07238 0.11298 0.01101
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  1528. 143 10 H 1S 0.01251 0.02314 -0.00992 0.00288 0.02495
  1529. 144 2S 0.03484 0.08733 -0.05295 -0.01476 0.06390
  1530. 145 3S 0.03418 0.56024 -0.24103 -0.25346 0.22403
  1531. 146 4PX 0.00329 -0.01473 0.00569 0.00559 -0.00079
  1532. 147 4PY 0.00886 0.00264 -0.00492 -0.00310 0.00504
  1533. 148 4PZ 0.00208 0.01328 -0.00777 -0.00610 0.00266
  1534. 30
  1535. V
  1536. EIGENVALUES -- 0.06890
  1537. 1 1 Si 1S 0.00398
  1538. 2 2S 0.01087
  1539. 3 3S -0.02432
  1540. 4 4S -0.04962
  1541. 5 5S 0.16260
  1542. 6 6S -0.63534
  1543. 7 7PX 0.01539
  1544. 8 7PY 0.00965
  1545. 9 7PZ 0.01758
  1546. 10 8PX 0.02679
  1547. 11 8PY 0.01752
  1548. 12 8PZ 0.03011
  1549. 13 9PX -0.03776
  1550. 14 9PY -0.03157
  1551. 15 9PZ -0.03822
  1552. 16 10PX -0.09115
  1553. 17 10PY -0.02609
  1554. 18 10PZ -0.14509
  1555. 19 11PX -0.08027
  1556. 20 11PY -0.51542
  1557. 21 11PZ -0.97393
  1558. 22 12S -0.27079
  1559. 23 12PX 0.04372
  1560. 24 12PY -0.05251
  1561. 25 12PZ 0.61557
  1562. 26 13D 0 0.02143
  1563. 27 13D+1 0.00778
  1564. 28 13D-1 0.01260
  1565. 29 13D+2 0.00606
  1566. 30 13D-2 0.01808
  1567. 31 2 O 1S -0.00369
  1568. 32 2S -0.00619
  1569. 33 2PX 0.00604
  1570. 34 2PY -0.00660
  1571. 35 2PZ 0.00527
  1572. 36 3S 0.02187
  1573. 37 3PX 0.00125
  1574. 38 3PY -0.01279
  1575. 39 3PZ 0.00691
  1576. 40 4S 0.03247
  1577. 41 4PX 0.05279
  1578. 42 4PY -0.00682
  1579. 43 4PZ 0.00920
  1580. 44 5S 1.20053
  1581. 45 5PX -0.11427
  1582. 46 5PY -0.11174
  1583. 47 5PZ -0.42830
  1584. 48 6D 0 -0.00193
  1585. 49 6D+1 0.00040
  1586. 50 6D-1 0.00055
  1587. 51 6D+2 -0.00345
  1588. 52 6D-2 0.00039
  1589. 53 3 O 1S -0.00548
  1590. 54 2S -0.00904
  1591. 55 2PX 0.02604
  1592. 56 2PY 0.01423
  1593. 57 2PZ -0.00222
  1594. 58 3S 0.02802
  1595. 59 3PX 0.03643
  1596. 60 3PY 0.02181
  1597. 61 3PZ -0.00293
  1598. 62 4S 0.08470
  1599. 63 4PX 0.05268
  1600. 64 4PY 0.03491
  1601. 65 4PZ -0.00845
  1602. 66 5S 0.37942
  1603. 67 5PX 0.06776
  1604. 68 5PY 0.26907
  1605. 69 5PZ 0.12598
  1606. 70 6D 0 -0.00130
  1607. 71 6D+1 0.00303
  1608. 72 6D-1 0.00151
  1609. 73 6D+2 0.00281
  1610. 74 6D-2 0.00125
  1611. 75 4 O 1S 0.00205
  1612. 76 2S 0.00320
  1613. 77 2PX 0.00302
  1614. 78 2PY 0.03014
  1615. 79 2PZ 0.00144
  1616. 80 3S -0.00558
  1617. 81 3PX 0.00615
  1618. 82 3PY 0.04560
  1619. 83 3PZ 0.00006
  1620. 84 4S -0.07131
  1621. 85 4PX -0.00099
  1622. 86 4PY 0.05066
  1623. 87 4PZ 0.00494
  1624. 88 5S 0.64397
  1625. 89 5PX -0.01093
  1626. 90 5PY 0.04852
  1627. 91 5PZ 0.24618
  1628. 92 6D 0 -0.00111
  1629. 93 6D+1 -0.00041
  1630. 94 6D-1 0.00302
  1631. 95 6D+2 -0.00323
  1632. 96 6D-2 -0.00054
  1633. 97 5 C 1S -0.00172
  1634. 98 2S -0.00275
  1635. 99 2PX -0.03665
  1636. 100 2PY -0.06137
  1637. 101 2PZ -0.02476
  1638. 102 3S 0.00801
  1639. 103 3PX -0.07082
  1640. 104 3PY -0.11074
  1641. 105 3PZ -0.04517
  1642. 106 4S 0.02448
  1643. 107 4PX -0.05837
  1644. 108 4PY -0.15240
  1645. 109 4PZ 0.02410
  1646. 110 5S -0.62776
  1647. 111 5PX 0.90860
  1648. 112 5PY 0.76461
  1649. 113 5PZ 0.75097
  1650. 114 6D 0 -0.00431
  1651. 115 6D+1 0.01216
  1652. 116 6D-1 -0.00210
  1653. 117 6D+2 -0.00827
  1654. 118 6D-2 0.00510
  1655. 119 6 H 1S -0.01589
  1656. 120 2S 0.02198
  1657. 121 3S -0.19461
  1658. 122 4PX 0.00182
  1659. 123 4PY 0.00099
  1660. 124 4PZ 0.00488
  1661. 125 7 H 1S -0.01777
  1662. 126 2S -0.00919
  1663. 127 3S -0.15789
  1664. 128 4PX 0.00505
  1665. 129 4PY 0.00160
  1666. 130 4PZ 0.00525
  1667. 131 8 H 1S -0.01248
  1668. 132 2S -0.03376
  1669. 133 3S -0.47572
  1670. 134 4PX 0.00247
  1671. 135 4PY -0.00693
  1672. 136 4PZ 0.00645
  1673. 137 9 H 1S 0.02626
  1674. 138 2S -0.03524
  1675. 139 3S 0.36210
  1676. 140 4PX 0.00575
  1677. 141 4PY 0.00684
  1678. 142 4PZ 0.00149
  1679. 143 10 H 1S 0.00476
  1680. 144 2S 0.01663
  1681. 145 3S -0.29772
  1682. 146 4PX 0.00542
  1683. 147 4PY 0.00611
  1684. 148 4PZ -0.00198
  1685. ALPHA DENSITY MATRIX.
  1686. 1 2 3 4 5
  1687. 1 1 Si 1S 0.18917
  1688. 2 2S 0.30820 0.51733
  1689. 3 3S -0.06274 -0.17016 0.32507
  1690. 4 4S -0.07757 -0.20090 0.36251 0.41719
  1691. 5 5S 0.00929 0.02502 -0.06218 -0.13007 0.31324
  1692. 6 6S 0.02511 0.07015 -0.15547 -0.23661 0.25743
  1693. 7 7PX 0.00038 0.00104 -0.00246 -0.00391 0.00540
  1694. 8 7PY 0.00071 0.00193 -0.00457 -0.00719 0.00960
  1695. 9 7PZ 0.00028 0.00076 -0.00178 -0.00295 0.00413
  1696. 10 8PX 0.00060 0.00167 -0.00408 -0.00659 0.00925
  1697. 11 8PY 0.00111 0.00309 -0.00758 -0.01209 0.01642
  1698. 12 8PZ 0.00046 0.00128 -0.00308 -0.00516 0.00725
  1699. 13 9PX -0.00079 -0.00218 0.00509 0.00899 -0.01103
  1700. 14 9PY -0.00141 -0.00391 0.00913 0.01611 -0.01939
  1701. 15 9PZ -0.00069 -0.00192 0.00445 0.00783 -0.00948
  1702. 16 10PX -0.00259 -0.00715 0.01646 0.02853 -0.04324
  1703. 17 10PY -0.00522 -0.01441 0.03320 0.05685 -0.08366
  1704. 18 10PZ -0.00164 -0.00452 0.01039 0.01827 -0.02670
  1705. 19 11PX -0.00028 -0.00065 0.00196 0.00613 -0.01961
  1706. 20 11PY -0.00176 -0.00458 0.01150 0.02591 -0.05672
  1707. 21 11PZ 0.00085 0.00247 -0.00517 -0.00570 0.00149
  1708. 22 12S 0.00414 0.01150 -0.02625 -0.04316 0.05327
  1709. 23 12PX -0.00013 -0.00040 0.00081 0.00080 0.00060
  1710. 24 12PY -0.00052 -0.00148 0.00324 0.00437 -0.00259
  1711. 25 12PZ 0.00009 0.00024 -0.00060 -0.00123 0.00191
  1712. 26 13D 0 -0.00042 -0.00116 0.00271 0.00465 -0.00510
  1713. 27 13D+1 0.00031 0.00086 -0.00206 -0.00341 0.00313
  1714. 28 13D-1 0.00034 0.00095 -0.00226 -0.00387 0.00312
  1715. 29 13D+2 -0.00036 -0.00101 0.00237 0.00410 -0.00464
  1716. 30 13D-2 0.00053 0.00149 -0.00354 -0.00596 0.00547
  1717. 31 2 O 1S -0.00014 -0.00039 0.00077 0.00078 -0.00157
  1718. 32 2S -0.00022 -0.00058 0.00110 0.00115 -0.00236
  1719. 33 2PX 0.00046 0.00126 -0.00299 -0.00490 0.00761
  1720. 34 2PY 0.00021 0.00058 -0.00137 -0.00230 -0.00284
  1721. 35 2PZ -0.00173 -0.00473 0.01052 0.01748 -0.04168
  1722. 36 3S 0.00034 0.00083 -0.00111 -0.00032 0.00197
  1723. 37 3PX 0.00065 0.00180 -0.00427 -0.00695 0.01060
  1724. 38 3PY 0.00031 0.00084 -0.00200 -0.00343 -0.00400
  1725. 39 3PZ -0.00266 -0.00729 0.01634 0.02726 -0.06481
  1726. 40 4S -0.00081 -0.00215 0.00555 0.01226 -0.02068
  1727. 41 4PX 0.00103 0.00286 -0.00668 -0.01115 0.01882
  1728. 42 4PY 0.00040 0.00112 -0.00263 -0.00436 -0.00420
  1729. 43 4PZ -0.00144 -0.00403 0.00881 0.01321 -0.03495
  1730. 44 5S -0.00651 -0.01832 0.04045 0.05955 -0.05866
  1731. 45 5PX 0.00035 0.00094 -0.00237 -0.00500 0.01074
  1732. 46 5PY 0.00114 0.00311 -0.00720 -0.01260 0.01779
  1733. 47 5PZ 0.00222 0.00630 -0.01394 -0.01982 0.01439
  1734. 48 6D 0 0.00018 0.00055 -0.00134 -0.00225 0.00437
  1735. 49 6D+1 -0.00002 -0.00006 0.00014 0.00023 -0.00075
  1736. 50 6D-1 0.00012 0.00033 -0.00074 -0.00129 0.00258
  1737. 51 6D+2 0.00002 0.00005 -0.00011 -0.00021 0.00020
  1738. 52 6D-2 0.00000 0.00000 0.00000 -0.00005 0.00005
  1739. 53 3 O 1S -0.00008 -0.00020 0.00032 0.00014 -0.00175
  1740. 54 2S -0.00011 -0.00028 0.00037 0.00010 -0.00260
  1741. 55 2PX -0.00172 -0.00469 0.01040 0.01764 -0.04115
  1742. 56 2PY 0.00039 0.00109 -0.00262 -0.00416 0.00302
  1743. 57 2PZ 0.00103 0.00283 -0.00643 -0.01062 0.01699
  1744. 58 3S 0.00001 -0.00008 0.00107 0.00284 0.00259
  1745. 59 3PX -0.00265 -0.00728 0.01626 0.02756 -0.06366
  1746. 60 3PY 0.00056 0.00158 -0.00379 -0.00588 0.00394
  1747. 61 3PZ 0.00156 0.00429 -0.00979 -0.01621 0.02614
  1748. 62 4S -0.00118 -0.00314 0.00796 0.01618 -0.01926
  1749. 63 4PX -0.00130 -0.00361 0.00789 0.01261 -0.03430
  1750. 64 4PY 0.00120 0.00336 -0.00781 -0.01250 0.01741
  1751. 65 4PZ 0.00112 0.00312 -0.00710 -0.01132 0.01586
  1752. 66 5S -0.00588 -0.01656 0.03664 0.05413 -0.05104
  1753. 67 5PX 0.00163 0.00458 -0.01015 -0.01512 0.01234
  1754. 68 5PY 0.00056 0.00145 -0.00357 -0.00773 0.01482
  1755. 69 5PZ -0.00029 -0.00085 0.00168 0.00159 0.00165
  1756. 70 6D 0 -0.00010 -0.00029 0.00070 0.00113 -0.00179
  1757. 71 6D+1 -0.00011 -0.00033 0.00082 0.00134 -0.00251
  1758. 72 6D-1 0.00002 0.00006 -0.00013 -0.00024 0.00054
  1759. 73 6D+2 0.00011 0.00033 -0.00081 -0.00144 0.00340
  1760. 74 6D-2 -0.00002 -0.00004 0.00009 0.00017 -0.00105
  1761. 75 4 O 1S -0.00013 -0.00036 0.00069 0.00074 -0.00195
  1762. 76 2S -0.00020 -0.00054 0.00099 0.00109 -0.00297
  1763. 77 2PX 0.00116 0.00318 -0.00718 -0.01216 0.02044
  1764. 78 2PY -0.00139 -0.00380 0.00834 0.01414 -0.03703
  1765. 79 2PZ 0.00085 0.00234 -0.00535 -0.00898 0.01645
  1766. 80 3S 0.00030 0.00072 -0.00083 -0.00025 0.00393
  1767. 81 3PX 0.00174 0.00477 -0.01080 -0.01830 0.03094
  1768. 82 3PY -0.00215 -0.00588 0.01303 0.02208 -0.05713
  1769. 83 3PZ 0.00129 0.00355 -0.00814 -0.01359 0.02492
  1770. 84 4S -0.00043 -0.00108 0.00316 0.00834 -0.01278
  1771. 85 4PX 0.00129 0.00355 -0.00806 -0.01346 0.02003
  1772. 86 4PY -0.00098 -0.00272 0.00581 0.00903 -0.03055
  1773. 87 4PZ 0.00147 0.00408 -0.00930 -0.01510 0.02678
  1774. 88 5S -0.00459 -0.01309 0.02832 0.03802 -0.02641
  1775. 89 5PX 0.00019 0.00049 -0.00130 -0.00316 0.00876
  1776. 90 5PY 0.00162 0.00454 -0.01013 -0.01535 0.01298
  1777. 91 5PZ -0.00044 -0.00133 0.00266 0.00214 0.00263
  1778. 92 6D 0 -0.00003 -0.00010 0.00025 0.00045 -0.00103
  1779. 93 6D+1 0.00004 0.00012 -0.00028 -0.00055 0.00125
  1780. 94 6D-1 -0.00011 -0.00032 0.00076 0.00129 -0.00307
  1781. 95 6D+2 -0.00014 -0.00041 0.00098 0.00168 -0.00321
  1782. 96 6D-2 -0.00007 -0.00023 0.00059 0.00092 -0.00157
  1783. 97 5 C 1S 0.00014 0.00039 -0.00087 -0.00150 0.00285
  1784. 98 2S 0.00023 0.00063 -0.00142 -0.00246 0.00472
  1785. 99 2PX 0.00010 0.00027 -0.00061 -0.00092 0.00160
  1786. 100 2PY 0.00001 0.00004 -0.00010 -0.00043 0.00092
  1787. 101 2PZ 0.00045 0.00122 -0.00276 -0.00522 0.01212
  1788. 102 3S -0.00072 -0.00197 0.00441 0.00771 -0.01488
  1789. 103 3PX 0.00023 0.00061 -0.00137 -0.00217 0.00393
  1790. 104 3PY -0.00006 -0.00015 0.00030 0.00007 -0.00028
  1791. 105 3PZ 0.00077 0.00214 -0.00481 -0.00861 0.01850
  1792. 106 4S -0.00007 -0.00019 0.00055 0.00153 -0.00563
  1793. 107 4PX -0.00046 -0.00127 0.00293 0.00513 -0.00806
  1794. 108 4PY 0.00053 0.00148 -0.00330 -0.00533 0.00676
  1795. 109 4PZ 0.00035 0.00098 -0.00225 -0.00432 0.01079
  1796. 110 5S -0.00150 -0.00418 0.00949 0.01516 -0.01966
  1797. 111 5PX -0.00001 0.00000 0.00004 0.00043 -0.00160
  1798. 112 5PY 0.00006 0.00018 -0.00037 -0.00056 0.00071
  1799. 113 5PZ 0.00030 0.00084 -0.00190 -0.00314 0.00481
  1800. 114 6D 0 0.00017 0.00046 -0.00105 -0.00192 0.00496
  1801. 115 6D+1 -0.00009 -0.00025 0.00057 0.00093 -0.00123
  1802. 116 6D-1 0.00014 0.00039 -0.00090 -0.00152 0.00254
  1803. 117 6D+2 -0.00004 -0.00010 0.00025 0.00042 0.00006
  1804. 118 6D-2 0.00013 0.00036 -0.00082 -0.00144 0.00304
  1805. 119 6 H 1S -0.00021 -0.00058 0.00133 0.00249 -0.00538
  1806. 120 2S -0.00022 -0.00061 0.00131 0.00234 -0.00548
  1807. 121 3S 0.00024 0.00067 -0.00144 -0.00193 0.00042
  1808. 122 4PX 0.00002 0.00004 -0.00007 -0.00011 0.00026
  1809. 123 4PY 0.00002 0.00005 -0.00012 -0.00023 0.00050
  1810. 124 4PZ -0.00001 -0.00004 0.00010 0.00011 0.00018
  1811. 125 7 H 1S 0.00037 0.00102 -0.00232 -0.00435 0.01068
  1812. 126 2S 0.00055 0.00150 -0.00341 -0.00654 0.01759
  1813. 127 3S 0.00022 0.00056 -0.00127 -0.00270 0.01052
  1814. 128 4PX 0.00001 0.00002 -0.00005 -0.00008 0.00017
  1815. 129 4PY 0.00002 0.00006 -0.00015 -0.00028 0.00043
  1816. 130 4PZ 0.00002 0.00006 -0.00013 -0.00013 -0.00015
  1817. 131 8 H 1S -0.00014 -0.00038 0.00078 0.00159 -0.00850
  1818. 132 2S -0.00032 -0.00095 0.00198 0.00287 -0.01287
  1819. 133 3S 0.00126 0.00358 -0.00812 -0.01231 0.01381
  1820. 134 4PX -0.00004 -0.00009 0.00019 0.00052 -0.00197
  1821. 135 4PY 0.00021 0.00059 -0.00136 -0.00224 0.00438
  1822. 136 4PZ 0.00004 0.00009 -0.00022 -0.00046 0.00046
  1823. 137 9 H 1S -0.00009 -0.00026 0.00056 0.00121 -0.00402
  1824. 138 2S -0.00007 -0.00018 0.00033 0.00084 -0.00518
  1825. 139 3S 0.00077 0.00217 -0.00488 -0.00727 0.00540
  1826. 140 4PX -0.00003 -0.00008 0.00018 0.00033 -0.00064
  1827. 141 4PY -0.00003 -0.00009 0.00020 0.00034 -0.00064
  1828. 142 4PZ -0.00005 -0.00013 0.00031 0.00049 -0.00041
  1829. 143 10 H 1S -0.00040 -0.00109 0.00244 0.00431 -0.01051
  1830. 144 2S -0.00065 -0.00183 0.00408 0.00653 -0.01513
  1831. 145 3S 0.00097 0.00279 -0.00608 -0.00809 0.00754
  1832. 146 4PX -0.00005 -0.00017 0.00038 0.00055 -0.00129
  1833. 147 4PY 0.00001 0.00005 -0.00013 -0.00006 -0.00139
  1834. 148 4PZ 0.00020 0.00054 -0.00123 -0.00209 0.00405
  1835. 6 7 8 9 10
  1836. 6 6S 1.21347
  1837. 7 7PX 0.03098 0.16759
  1838. 8 7PY 0.05995 0.00113 0.16891
  1839. 9 7PZ 0.02347 0.00036 0.00074 0.16727
  1840. 10 8PX 0.05490 0.28722 0.00186 0.00058 0.49228
  1841. 11 8PY 0.10603 0.00183 0.28940 0.00123 0.00300
  1842. 12 8PZ 0.04197 0.00061 0.00123 0.28670 0.00096
  1843. 13 9PX -0.07833 0.01172 -0.00257 -0.00066 0.01901
  1844. 14 9PY -0.14799 -0.00228 0.00891 -0.00181 -0.00390
  1845. 15 9PZ -0.06535 -0.00096 -0.00170 0.01246 -0.00159
  1846. 16 10PX -0.15121 -0.02025 -0.00699 -0.00376 -0.03598
  1847. 17 10PY -0.31470 -0.00888 -0.03001 -0.00449 -0.01559
  1848. 18 10PZ -0.11270 -0.00236 -0.00548 -0.01815 -0.00403
  1849. 19 11PX -0.01919 -0.00037 -0.00032 -0.00124 -0.00076
  1850. 20 11PY -0.15942 -0.00578 -0.00799 -0.00236 -0.01025
  1851. 21 11PZ -0.00339 0.00116 -0.00051 0.00005 0.00207
  1852. 22 12S 0.27744 0.00721 0.01359 0.00444 0.01272
  1853. 23 12PX -0.00230 -0.00075 -0.00057 -0.00061 -0.00130
  1854. 24 12PY -0.02417 -0.00088 -0.00199 -0.00055 -0.00155
  1855. 25 12PZ 0.01248 0.00016 0.00024 -0.00120 0.00027
  1856. 26 13D 0 -0.04141 -0.00059 0.00043 -0.00458 -0.00101
  1857. 27 13D+1 0.03862 0.00261 0.00088 -0.00091 0.00478
  1858. 28 13D-1 0.04606 0.00038 0.00228 0.00051 0.00062
  1859. 29 13D+2 -0.03719 -0.00396 0.00023 0.00009 -0.00723
  1860. 30 13D-2 0.06443 -0.00084 0.00418 0.00049 -0.00158
  1861. 31 2 O 1S 0.02123 0.00022 0.00073 0.00279 0.00038
  1862. 32 2S 0.03395 0.00036 0.00122 0.00454 0.00063
  1863. 33 2PX 0.02687 -0.00380 0.00008 -0.00023 -0.00670
  1864. 34 2PY 0.06794 0.00020 -0.00206 0.00190 0.00031
  1865. 35 2PZ 0.07639 0.00180 0.00081 0.01344 0.00312
  1866. 36 3S -0.10140 -0.00105 -0.00395 -0.01320 -0.00187
  1867. 37 3PX 0.03899 -0.00578 0.00009 -0.00043 -0.01020
  1868. 38 3PY 0.10144 0.00027 -0.00316 0.00294 0.00043
  1869. 39 3PZ 0.11503 0.00278 0.00140 0.02031 0.00482
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  1933. 103 3PX -0.00267 0.00079 -0.00020 -0.00170 0.00141
  1934. 104 3PY 0.01595 0.00053 0.00193 0.00311 0.00093
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  1942. 112 5PY 0.00062 0.00008 0.00003 0.00050 0.00014
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  1952. 122 4PX -0.00049 0.00001 -0.00005 -0.00010 0.00002
  1953. 123 4PY 0.00048 -0.00001 0.00007 0.00004 -0.00002
  1954. 124 4PZ -0.00193 0.00006 -0.00011 -0.00007 0.00011
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  1957. 127 3S -0.03048 -0.00054 -0.00047 -0.00298 -0.00093
  1958. 128 4PX -0.00044 0.00005 -0.00001 -0.00007 0.00008
  1959. 129 4PY 0.00203 0.00006 0.00014 0.00017 0.00011
  1960. 130 4PZ 0.00114 0.00004 0.00001 -0.00004 0.00007
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  1983. 14 9PY 0.01418 -0.00313 0.00519 0.03751
  1984. 15 9PZ -0.00294 0.02027 0.00176 0.00417 0.02980
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  1993. 24 12PY -0.00350 -0.00099 0.00173 0.00332 0.00134
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  2002. 33 2PX 0.00007 -0.00044 0.00722 0.00041 0.00103
  2003. 34 2PY -0.00369 0.00335 -0.00038 0.00340 -0.00475
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  2010. 41 4PX 0.00050 -0.00176 0.00911 0.00019 0.00320
  2011. 42 4PY -0.00234 0.00769 -0.00215 0.00131 -0.01089
  2012. 43 4PZ 0.00499 0.02902 -0.00813 -0.00835 -0.03997
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  2118. 16 17 18 19 20
  2119. 16 10PX 0.06518
  2120. 17 10PY 0.04574 0.12539
  2121. 18 10PZ 0.01720 0.02901 0.05245
  2122. 19 11PX 0.01060 0.00497 0.00467 0.01198
  2123. 20 11PY 0.02495 0.05142 0.01481 -0.00302 0.03274
  2124. 21 11PZ -0.00437 0.00365 0.00449 -0.00581 0.00342
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  2127. 24 12PY 0.00329 0.00686 0.00152 0.00076 0.00240
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  3957. 138 2S 0.00000 0.05676 0.07937
  3958. 139 3S 0.00028 0.01944 0.02934 0.01762
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  3960. 141 4PY 0.00001 0.00347 0.00468 0.00107 0.00014
  3961. 142 4PZ -0.00002 0.00038 0.00043 -0.00021 -0.00002
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  3968. 141 142 143 144 145
  3969. 141 4PY 0.00041
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  3978. 146 4PX 0.00103
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  3980. 148 4PZ -0.00017 0.00008 0.00111
  3981. BETA DENSITY MATRIX.
  3982. 1 2 3 4 5
  3983. 1 1 Si 1S 0.18891
  3984. 2 2S 0.30747 0.51532
  3985. 3 3S -0.06101 -0.16544 0.31415
  3986. 4 4S -0.07480 -0.19330 0.34477 0.38644
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  3990. 8 7PY -0.00030 -0.00084 0.00205 0.00278 -0.00492
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  4022. 40 4S 0.00111 0.00311 -0.00653 -0.00871 0.00871
  4023. 41 4PX 0.00028 0.00079 -0.00184 -0.00317 0.00744
  4024. 42 4PY -0.00148 -0.00409 0.00959 0.01558 -0.03225
  4025. 43 4PZ -0.00354 -0.00983 0.02233 0.03563 -0.06598
  4026. 44 5S -0.00223 -0.00655 0.01338 0.01330 0.00735
  4027. 45 5PX -0.00002 -0.00008 -0.00001 -0.00093 0.00534
  4028. 46 5PY -0.00016 -0.00047 0.00108 0.00148 -0.00226
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  4031. 49 6D+1 -0.00006 -0.00018 0.00041 0.00069 -0.00138
  4032. 50 6D-1 0.00011 0.00029 -0.00067 -0.00112 0.00231
  4033. 51 6D+2 -0.00002 -0.00006 0.00014 0.00020 -0.00037
  4034. 52 6D-2 -0.00002 -0.00007 0.00016 0.00021 -0.00031
  4035. 53 3 O 1S -0.00037 -0.00100 0.00218 0.00327 -0.00608
  4036. 54 2S -0.00059 -0.00160 0.00343 0.00524 -0.00973
  4037. 55 2PX -0.00275 -0.00753 0.01710 0.02844 -0.05552
  4038. 56 2PY 0.00010 0.00026 -0.00066 -0.00111 -0.00102
  4039. 57 2PZ 0.00082 0.00224 -0.00504 -0.00846 0.01439
  4040. 58 3S 0.00148 0.00396 -0.00831 -0.01295 0.02436
  4041. 59 3PX -0.00417 -0.01148 0.02615 0.04348 -0.08479
  4042. 60 3PY 0.00018 0.00050 -0.00123 -0.00196 -0.00125
  4043. 61 3PZ 0.00124 0.00342 -0.00771 -0.01296 0.02222
  4044. 62 4S 0.00173 0.00487 -0.01057 -0.01524 0.02434
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  4046. 64 4PY 0.00087 0.00245 -0.00568 -0.00904 0.01230
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  4048. 66 5S -0.00162 -0.00484 0.00962 0.00820 0.01355
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  4050. 68 5PY -0.00035 -0.00104 0.00217 0.00219 0.00068
  4051. 69 5PZ -0.00011 -0.00036 0.00058 -0.00033 0.00461
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  4057. 75 4 O 1S -0.00033 -0.00089 0.00191 0.00283 -0.00487
  4058. 76 2S -0.00052 -0.00141 0.00299 0.00453 -0.00777
  4059. 77 2PX 0.00073 0.00200 -0.00437 -0.00769 0.01444
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  4062. 80 3S 0.00127 0.00338 -0.00696 -0.01084 0.01853
  4063. 81 3PX 0.00112 0.00305 -0.00674 -0.01185 0.02228
  4064. 82 3PY -0.00404 -0.01110 0.02532 0.04198 -0.08410
  4065. 83 3PZ 0.00128 0.00351 -0.00802 -0.01355 0.02500
  4066. 84 4S 0.00143 0.00404 -0.00863 -0.01197 0.01562
  4067. 85 4PX 0.00050 0.00137 -0.00292 -0.00519 0.00852
  4068. 86 4PY -0.00321 -0.00889 0.02021 0.03276 -0.06349
  4069. 87 4PZ 0.00147 0.00410 -0.00934 -0.01525 0.02701
  4070. 88 5S -0.00238 -0.00701 0.01436 0.01444 0.00690
  4071. 89 5PX 0.00019 0.00048 -0.00127 -0.00302 0.00878
  4072. 90 5PY -0.00004 -0.00002 0.00039 0.00247 -0.01209
  4073. 91 5PZ -0.00059 -0.00174 0.00364 0.00380 0.00047
  4074. 92 6D 0 -0.00003 -0.00009 0.00024 0.00041 -0.00094
  4075. 93 6D+1 0.00004 0.00010 -0.00024 -0.00049 0.00117
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  4079. 97 5 C 1S 0.00010 0.00029 -0.00064 -0.00111 0.00232
  4080. 98 2S 0.00017 0.00047 -0.00105 -0.00183 0.00387
  4081. 99 2PX 0.00018 0.00049 -0.00112 -0.00174 0.00265
  4082. 100 2PY -0.00011 -0.00030 0.00066 0.00099 -0.00126
  4083. 101 2PZ 0.00053 0.00145 -0.00331 -0.00606 0.01305
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  4090. 108 4PY 0.00012 0.00035 -0.00072 -0.00080 0.00014
  4091. 109 4PZ 0.00047 0.00131 -0.00303 -0.00558 0.01210
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  4097. 115 6D+1 -0.00003 -0.00007 0.00016 0.00026 -0.00033
  4098. 116 6D-1 0.00011 0.00031 -0.00071 -0.00116 0.00208
  4099. 117 6D+2 0.00011 0.00029 -0.00067 -0.00110 0.00214
  4100. 118 6D-2 0.00013 0.00037 -0.00084 -0.00147 0.00312
  4101. 119 6 H 1S -0.00010 -0.00029 0.00064 0.00134 -0.00379
  4102. 120 2S -0.00021 -0.00055 0.00117 0.00214 -0.00531
  4103. 121 3S -0.00001 -0.00001 0.00013 0.00075 -0.00373
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  4106. 124 4PZ 0.00002 0.00005 -0.00012 -0.00025 0.00065
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  4110. 128 4PX 0.00001 0.00004 -0.00010 -0.00015 0.00024
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  4132. 6 6S 0.03555
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  4135. 9 7PZ -0.00391 -0.00049 -0.00081 0.16651
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  6033. 121 3S -0.00668 -0.00493 0.02909 0.00292 -0.00946
  6034. 122 4PX 0.00107 -0.00756 -0.00365 0.00020 0.00176
  6035. 123 4PY 0.00054 0.00007 0.00058 0.00328 0.00074
  6036. 124 4PZ 0.00175 0.00237 0.00131 0.00090 0.00257
  6037. 125 7 H 1S 0.03547 0.04093 -0.00830 0.01915 0.05176
  6038. 126 2S 0.04773 0.05213 -0.01390 0.02977 0.06955
  6039. 127 3S 0.01748 0.00208 -0.00736 0.01532 0.02575
  6040. 128 4PX 0.00037 0.00138 0.00344 0.00114 0.00054
  6041. 129 4PY -0.00117 -0.00304 0.00117 0.00199 -0.00170
  6042. 130 4PZ -0.00237 -0.00728 0.00099 -0.00230 -0.00331
  6043. 131 8 H 1S -0.00018 0.00110 0.00060 0.00006 -0.00036
  6044. 132 2S 0.00005 0.00083 0.00106 0.00017 -0.00009
  6045. 133 3S 0.00028 0.00227 -0.00207 -0.00007 0.00042
  6046. 134 4PX 0.00017 -0.00025 -0.00013 0.00003 0.00023
  6047. 135 4PY -0.00005 0.00005 -0.00011 0.00000 -0.00005
  6048. 136 4PZ 0.00002 -0.00017 -0.00036 0.00002 0.00005
  6049. 137 9 H 1S -0.00582 0.03991 -0.02520 -0.04855 -0.00916
  6050. 138 2S -0.00831 0.04894 -0.03717 -0.06588 -0.01298
  6051. 139 3S -0.00501 -0.00364 -0.01638 -0.02616 -0.00716
  6052. 140 4PX -0.00084 0.00365 0.00183 -0.00259 -0.00127
  6053. 141 4PY -0.00030 0.00686 -0.00303 -0.00256 -0.00062
  6054. 142 4PZ 0.00199 0.00160 -0.00117 -0.00018 0.00294
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  6056. 144 2S 0.00058 -0.00111 0.00136 -0.00063 0.00118
  6057. 145 3S -0.00113 0.00288 -0.00300 0.00012 -0.00167
  6058. 146 4PX 0.00003 -0.00001 0.00010 0.00001 0.00007
  6059. 147 4PY 0.00013 -0.00007 0.00003 -0.00004 0.00016
  6060. 148 4PZ -0.00021 0.00024 -0.00008 0.00014 -0.00034
  6061. 106 107 108 109 110
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  6064. 108 4PY -0.01000 0.00941 0.02959
  6065. 109 4PZ 0.00536 -0.00802 0.01132 0.03607
  6066. 110 5S 0.01809 0.00116 -0.00219 0.00289 0.01066
  6067. 111 5PX -0.00072 0.00359 0.00066 -0.00130 -0.00046
  6068. 112 5PY 0.00181 0.00065 0.00259 0.00175 0.00101
  6069. 113 5PZ -0.00349 -0.00095 0.00154 0.00182 -0.00283
  6070. 114 6D 0 -0.00140 -0.00120 0.00250 0.00333 -0.00137
  6071. 115 6D+1 -0.00157 -0.00208 0.00017 -0.00151 0.00024
  6072. 116 6D-1 0.00197 0.00032 -0.00117 0.00332 0.00017
  6073. 117 6D+2 0.00052 0.00464 0.00156 -0.00044 -0.00013
  6074. 118 6D-2 0.00093 -0.00097 -0.00340 0.00040 -0.00106
  6075. 119 6 H 1S 0.03223 0.03546 0.00175 -0.01174 0.00582
  6076. 120 2S 0.03997 0.04903 0.00386 -0.01611 0.00819
  6077. 121 3S 0.00280 0.01926 0.00469 -0.00787 0.00063
  6078. 122 4PX -0.00497 -0.00256 0.00030 0.00118 -0.00105
  6079. 123 4PY -0.00057 0.00056 0.00188 0.00067 -0.00017
  6080. 124 4PZ 0.00184 0.00079 0.00079 0.00161 0.00042
  6081. 125 7 H 1S 0.02572 -0.00619 0.01365 0.03421 0.00511
  6082. 126 2S 0.02956 -0.00966 0.02016 0.04654 0.00478
  6083. 127 3S -0.00114 -0.00561 0.01088 0.01700 -0.00310
  6084. 128 4PX 0.00128 0.00221 0.00093 0.00024 0.00021
  6085. 129 4PY -0.00231 0.00092 0.00113 -0.00101 -0.00052
  6086. 130 4PZ -0.00409 0.00046 -0.00120 -0.00238 -0.00095
  6087. 131 8 H 1S -0.00287 0.00131 -0.00042 0.00103 -0.00591
  6088. 132 2S -0.00327 0.00187 -0.00010 0.00149 -0.00695
  6089. 133 3S 0.00030 -0.00076 0.00021 0.00045 -0.00335
  6090. 134 4PX 0.00053 -0.00033 0.00018 -0.00025 0.00025
  6091. 135 4PY 0.00017 -0.00010 0.00000 -0.00011 0.00035
  6092. 136 4PZ -0.00063 -0.00021 -0.00002 -0.00005 -0.00136
  6093. 137 9 H 1S 0.02953 -0.01840 -0.03127 -0.00742 0.00618
  6094. 138 2S 0.03652 -0.02715 -0.04305 -0.01004 0.00838
  6095. 139 3S 0.00181 -0.01344 -0.01660 -0.00560 -0.00063
  6096. 140 4PX 0.00298 0.00110 -0.00153 -0.00103 0.00064
  6097. 141 4PY 0.00399 -0.00183 -0.00202 -0.00027 0.00095
  6098. 142 4PZ 0.00122 -0.00091 0.00004 0.00187 0.00029
  6099. 143 10 H 1S 0.00266 -0.00100 0.00182 -0.00110 -0.00377
  6100. 144 2S 0.00229 0.00017 0.00166 0.00017 -0.00381
  6101. 145 3S 0.00433 -0.00167 0.00163 -0.00100 -0.00053
  6102. 146 4PX 0.00096 -0.00029 0.00044 0.00001 -0.00042
  6103. 147 4PY -0.00124 0.00023 -0.00036 0.00053 0.00004
  6104. 148 4PZ 0.00150 -0.00043 0.00051 -0.00037 0.00019
  6105. 111 112 113 114 115
  6106. 111 5PX 0.00058
  6107. 112 5PY 0.00000 0.00046
  6108. 113 5PZ 0.00006 -0.00014 0.00104
  6109. 114 6D 0 -0.00010 0.00006 0.00073 0.00127
  6110. 115 6D+1 -0.00006 0.00009 -0.00017 0.00008 0.00071
  6111. 116 6D-1 0.00010 0.00000 0.00011 -0.00002 -0.00046
  6112. 117 6D+2 0.00064 0.00019 -0.00006 0.00004 0.00000
  6113. 118 6D-2 -0.00009 -0.00047 0.00035 0.00018 -0.00048
  6114. 119 6 H 1S 0.00304 0.00071 -0.00226 -0.00218 -0.00180
  6115. 120 2S 0.00434 0.00123 -0.00332 -0.00333 -0.00211
  6116. 121 3S 0.00187 0.00067 -0.00114 -0.00186 -0.00059
  6117. 122 4PX -0.00016 -0.00008 0.00031 0.00017 0.00007
  6118. 123 4PY 0.00003 0.00014 0.00012 0.00023 0.00003
  6119. 124 4PZ 0.00004 0.00013 0.00003 0.00015 -0.00014
  6120. 125 7 H 1S -0.00143 0.00222 0.00163 0.00433 -0.00103
  6121. 126 2S -0.00192 0.00283 0.00291 0.00699 -0.00103
  6122. 127 3S -0.00072 0.00076 0.00226 0.00406 -0.00015
  6123. 128 4PX 0.00017 0.00010 -0.00003 0.00000 -0.00017
  6124. 129 4PY 0.00012 0.00002 0.00005 -0.00002 0.00006
  6125. 130 4PZ 0.00015 -0.00025 -0.00001 -0.00035 -0.00003
  6126. 131 8 H 1S 0.00098 -0.00048 0.00241 0.00028 0.00014
  6127. 132 2S 0.00128 -0.00050 0.00286 0.00047 0.00024
  6128. 133 3S 0.00088 -0.00004 0.00147 0.00002 0.00020
  6129. 134 4PX -0.00032 -0.00002 -0.00019 0.00008 -0.00003
  6130. 135 4PY 0.00003 0.00006 -0.00012 -0.00006 -0.00002
  6131. 136 4PZ -0.00001 -0.00009 0.00039 -0.00004 0.00002
  6132. 137 9 H 1S -0.00194 -0.00201 -0.00197 -0.00231 0.00025
  6133. 138 2S -0.00299 -0.00285 -0.00271 -0.00344 0.00025
  6134. 139 3S -0.00146 -0.00154 -0.00021 -0.00184 -0.00049
  6135. 140 4PX 0.00007 -0.00007 -0.00024 -0.00026 -0.00011
  6136. 141 4PY -0.00021 -0.00005 -0.00021 -0.00005 0.00018
  6137. 142 4PZ -0.00013 0.00006 0.00007 0.00017 -0.00008
  6138. 143 10 H 1S 0.00031 -0.00002 0.00070 0.00007 0.00004
  6139. 144 2S 0.00060 0.00013 0.00080 -0.00030 -0.00016
  6140. 145 3S 0.00081 0.00073 0.00049 -0.00005 0.00058
  6141. 146 4PX -0.00002 0.00011 -0.00001 -0.00005 0.00001
  6142. 147 4PY 0.00009 -0.00008 0.00001 0.00015 0.00003
  6143. 148 4PZ -0.00016 0.00023 -0.00003 -0.00008 0.00001
  6144. 116 117 118 119 120
  6145. 116 6D-1 0.00112
  6146. 117 6D+2 0.00044 0.00119
  6147. 118 6D-2 0.00051 -0.00022 0.00101
  6148. 119 6 H 1S 0.00039 0.00427 -0.00065 0.04117
  6149. 120 2S 0.00054 0.00625 -0.00155 0.05589 0.07685
  6150. 121 3S 0.00056 0.00319 -0.00120 0.01878 0.02729
  6151. 122 4PX 0.00012 -0.00022 0.00009 -0.00379 -0.00503
  6152. 123 4PY -0.00014 0.00006 -0.00022 0.00010 0.00019
  6153. 124 4PZ 0.00018 0.00012 0.00000 0.00086 0.00111
  6154. 125 7 H 1S 0.00243 -0.00023 0.00002 -0.00444 -0.00754
  6155. 126 2S 0.00285 -0.00030 0.00012 -0.00878 -0.01420
  6156. 127 3S 0.00094 0.00019 0.00045 -0.00866 -0.01274
  6157. 128 4PX 0.00006 0.00026 -0.00006 0.00215 0.00292
  6158. 129 4PY -0.00020 0.00011 -0.00018 0.00024 0.00048
  6159. 130 4PZ -0.00001 0.00007 0.00014 -0.00031 -0.00024
  6160. 131 8 H 1S -0.00006 0.00017 0.00016 0.00023 0.00034
  6161. 132 2S -0.00001 0.00039 0.00018 0.00039 0.00054
  6162. 133 3S 0.00033 0.00030 -0.00001 -0.00055 -0.00042
  6163. 134 4PX -0.00004 -0.00005 0.00004 -0.00016 -0.00040
  6164. 135 4PY 0.00002 -0.00001 -0.00002 0.00001 0.00011
  6165. 136 4PZ 0.00004 0.00007 -0.00006 -0.00004 0.00021
  6166. 137 9 H 1S 0.00100 -0.00298 0.00333 -0.00455 -0.00882
  6167. 138 2S 0.00100 -0.00485 0.00452 -0.00913 -0.01598
  6168. 139 3S 0.00007 -0.00305 0.00223 -0.00960 -0.01448
  6169. 140 4PX 0.00007 0.00007 0.00014 0.00202 0.00263
  6170. 141 4PY -0.00006 -0.00026 0.00010 -0.00026 -0.00058
  6171. 142 4PZ 0.00020 -0.00010 0.00010 -0.00075 -0.00113
  6172. 143 10 H 1S -0.00011 -0.00004 0.00000 -0.00023 -0.00044
  6173. 144 2S 0.00026 0.00015 -0.00003 0.00055 0.00093
  6174. 145 3S 0.00021 0.00043 -0.00025 -0.00064 -0.00086
  6175. 146 4PX 0.00005 0.00004 -0.00004 0.00011 0.00029
  6176. 147 4PY -0.00002 0.00004 0.00005 -0.00009 -0.00006
  6177. 148 4PZ 0.00001 0.00000 -0.00004 0.00011 0.00016
  6178. 121 122 123 124 125
  6179. 121 3S 0.01436
  6180. 122 4PX -0.00114 0.00046
  6181. 123 4PY 0.00011 0.00000 0.00013
  6182. 124 4PZ 0.00012 -0.00009 0.00005 0.00013
  6183. 125 7 H 1S -0.00846 -0.00018 0.00100 0.00196 0.04118
  6184. 126 2S -0.01323 0.00000 0.00154 0.00261 0.05655
  6185. 127 3S -0.00578 0.00083 0.00080 0.00078 0.01971
  6186. 128 4PX 0.00103 -0.00017 0.00006 0.00009 0.00053
  6187. 129 4PY 0.00065 0.00004 0.00007 -0.00005 -0.00127
  6188. 130 4PZ 0.00081 0.00017 -0.00011 -0.00018 -0.00375
  6189. 131 8 H 1S -0.00088 -0.00004 0.00002 0.00013 0.00030
  6190. 132 2S -0.00086 0.00000 0.00001 0.00019 0.00060
  6191. 133 3S -0.00079 0.00005 0.00001 0.00006 0.00076
  6192. 134 4PX 0.00028 0.00002 0.00001 -0.00003 0.00016
  6193. 135 4PY -0.00003 0.00000 0.00000 -0.00002 -0.00008
  6194. 136 4PZ 0.00043 0.00000 0.00002 -0.00005 -0.00004
  6195. 137 9 H 1S -0.00984 -0.00080 -0.00194 -0.00054 -0.00430
  6196. 138 2S -0.01476 -0.00083 -0.00267 -0.00087 -0.00728
  6197. 139 3S -0.00674 0.00057 -0.00111 -0.00072 -0.00873
  6198. 140 4PX 0.00058 -0.00024 -0.00010 0.00002 -0.00062
  6199. 141 4PY -0.00112 -0.00017 -0.00010 0.00000 0.00076
  6200. 142 4PZ -0.00072 0.00004 0.00000 0.00008 0.00200
  6201. 143 10 H 1S 0.00118 -0.00001 0.00003 -0.00004 0.00003
  6202. 144 2S 0.00232 0.00001 -0.00004 -0.00001 0.00003
  6203. 145 3S 0.00021 0.00006 -0.00006 0.00007 -0.00009
  6204. 146 4PX 0.00060 -0.00001 0.00000 0.00000 0.00001
  6205. 147 4PY -0.00043 0.00000 0.00000 0.00001 0.00020
  6206. 148 4PZ 0.00051 -0.00001 0.00000 -0.00001 -0.00015
  6207. 126 127 128 129 130
  6208. 126 2S 0.07908
  6209. 127 3S 0.02948 0.01556
  6210. 128 4PX 0.00062 0.00006 0.00015
  6211. 129 4PY -0.00159 -0.00023 0.00003 0.00014
  6212. 130 4PZ -0.00514 -0.00147 -0.00006 0.00013 0.00045
  6213. 131 8 H 1S 0.00092 -0.00048 0.00003 -0.00002 -0.00007
  6214. 132 2S 0.00149 -0.00018 0.00006 -0.00003 -0.00007
  6215. 133 3S 0.00109 -0.00046 -0.00007 -0.00002 -0.00011
  6216. 134 4PX 0.00027 0.00052 -0.00001 -0.00001 0.00000
  6217. 135 4PY -0.00017 -0.00024 -0.00001 0.00001 0.00001
  6218. 136 4PZ -0.00005 -0.00024 -0.00002 0.00000 0.00000
  6219. 137 9 H 1S -0.00826 -0.00884 -0.00122 -0.00182 -0.00017
  6220. 138 2S -0.01333 -0.01305 -0.00180 -0.00244 -0.00005
  6221. 139 3S -0.01334 -0.00670 -0.00096 -0.00062 0.00089
  6222. 140 4PX -0.00113 -0.00102 0.00006 -0.00007 0.00000
  6223. 141 4PY 0.00092 -0.00031 -0.00010 -0.00018 -0.00020
  6224. 142 4PZ 0.00270 0.00089 -0.00001 -0.00010 -0.00016
  6225. 143 10 H 1S -0.00016 0.00186 -0.00002 0.00003 -0.00001
  6226. 144 2S -0.00067 0.00089 0.00005 -0.00001 0.00009
  6227. 145 3S -0.00042 0.00028 -0.00011 0.00001 -0.00005
  6228. 146 4PX -0.00019 0.00038 0.00001 0.00001 0.00001
  6229. 147 4PY 0.00047 0.00016 0.00000 -0.00001 -0.00001
  6230. 148 4PZ -0.00040 -0.00007 0.00000 0.00002 0.00001
  6231. 131 132 133 134 135
  6232. 131 8 H 1S 0.04024
  6233. 132 2S 0.04465 0.05211
  6234. 133 3S 0.01328 0.01435 0.00982
  6235. 134 4PX -0.00342 -0.00348 -0.00240 0.00098
  6236. 135 4PY -0.00572 -0.00634 -0.00051 0.00011 0.00125
  6237. 136 4PZ 0.00205 0.00205 0.00126 -0.00009 -0.00007
  6238. 137 9 H 1S -0.00031 -0.00084 0.00041 0.00002 0.00007
  6239. 138 2S -0.00045 -0.00125 0.00003 0.00006 0.00006
  6240. 139 3S 0.00064 0.00045 0.00050 -0.00001 0.00009
  6241. 140 4PX 0.00001 -0.00001 -0.00006 -0.00001 0.00000
  6242. 141 4PY 0.00004 0.00003 0.00011 0.00000 0.00001
  6243. 142 4PZ -0.00003 -0.00004 0.00000 0.00002 -0.00001
  6244. 143 10 H 1S 0.00075 -0.00122 0.00301 -0.00010 0.00024
  6245. 144 2S 0.00036 -0.00204 0.00311 -0.00031 0.00048
  6246. 145 3S 0.00519 0.00482 0.00659 -0.00180 0.00013
  6247. 146 4PX -0.00033 -0.00015 -0.00004 -0.00002 0.00003
  6248. 147 4PY -0.00010 0.00048 -0.00063 -0.00017 -0.00001
  6249. 148 4PZ -0.00012 0.00012 -0.00012 0.00006 -0.00003
  6250. 136 137 138 139 140
  6251. 136 4PZ 0.00095
  6252. 137 9 H 1S -0.00003 0.04112
  6253. 138 2S -0.00011 0.05629 0.07794
  6254. 139 3S 0.00003 0.01973 0.02890 0.01583
  6255. 140 4PX -0.00001 0.00176 0.00230 0.00053 0.00020
  6256. 141 4PY 0.00001 0.00346 0.00465 0.00112 0.00014
  6257. 142 4PZ 0.00000 0.00050 0.00067 0.00006 -0.00002
  6258. 143 10 H 1S -0.00013 -0.00012 -0.00018 0.00218 -0.00003
  6259. 144 2S -0.00004 -0.00033 -0.00032 0.00257 0.00002
  6260. 145 3S -0.00117 0.00057 0.00017 0.00113 -0.00005
  6261. 146 4PX -0.00002 -0.00008 -0.00014 0.00030 0.00001
  6262. 147 4PY 0.00001 -0.00012 -0.00017 -0.00054 0.00000
  6263. 148 4PZ -0.00001 0.00004 0.00001 0.00028 0.00000
  6264. 141 142 143 144 145
  6265. 141 4PY 0.00041
  6266. 142 4PZ 0.00007 0.00012
  6267. 143 10 H 1S 0.00003 -0.00009 0.04114
  6268. 144 2S -0.00007 -0.00007 0.04603 0.05380
  6269. 145 3S 0.00015 -0.00010 0.01519 0.01787 0.01701
  6270. 146 4PX 0.00000 -0.00002 0.00452 0.00487 0.00133
  6271. 147 4PY 0.00000 0.00001 -0.00350 -0.00358 -0.00219
  6272. 148 4PZ 0.00000 -0.00002 -0.00405 -0.00458 -0.00007
  6273. 146 147 148
  6274. 146 4PX 0.00102
  6275. 147 4PY -0.00012 0.00094
  6276. 148 4PZ -0.00018 0.00008 0.00113
  6277. Full Mulliken population analysis:
  6278. 1 2 3 4 5
  6279. 1 1 Si 1S 0.37808
  6280. 2 2S 0.45207 1.03265
  6281. 3 3S -0.02683 -0.18812 0.63922
  6282. 4 4S -0.01627 -0.12204 0.59176 0.80363
  6283. 5 5S 0.00043 0.00356 -0.03297 -0.12887 0.55667
  6284. 6 6S 0.00046 0.00403 -0.03331 -0.09370 0.20643
  6285. 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
  6286. 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
  6287. 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
  6288. 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
  6289. 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
  6290. 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
  6291. 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
  6292. 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
  6293. 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
  6294. 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
  6295. 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
  6296. 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
  6297. 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
  6298. 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
  6299. 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
  6300. 22 12S 0.00003 0.00025 -0.00215 -0.00704 0.02411
  6301. 23 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
  6302. 24 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
  6303. 25 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
  6304. 26 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
  6305. 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
  6306. 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
  6307. 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
  6308. 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
  6309. 31 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00009
  6310. 32 2S 0.00000 0.00000 0.00000 0.00000 -0.00014
  6311. 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
  6312. 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
  6313. 35 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00323
  6314. 36 3S 0.00000 0.00000 0.00000 -0.00005 0.00196
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