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

https://bitbucket.org/gigadot/chom
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  1.  Entering Gaussian System, Link 0=g03
    2. 

  2.  Input=SiOH_2OCH3.gau
    3. 

  3.  Output=SiOH_2OCH3.log
    4. 

  4.  Initial command:
    5. 

  5.  /opt//g03/l1.exe /scratch/Gau-2426.inp -scrdir=/scratch/
    6. 

  6.  Entering Link 1 = /opt//g03/l1.exe PID=      2449.
    7. 

  7.   
    8. 

  8.  Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc.
    9. 

  9.                   All Rights Reserved.
    10. 

  10.   
    11. 

  11.  This is the Gaussian(R) 03 program.  It is based on the
    12. 

  12.  the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
    13. 

  13.  the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
    14. 

  14.  the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
    15. 

  15.  the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
    16. 

  16.  the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
    17. 

  17.  the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
    18. 

  18.  University), and the Gaussian 82(TM) system (copyright 1983,
    19. 

  19.  Carnegie Mellon University). Gaussian is a federally registered
    20. 

  20.  trademark of Gaussian, Inc.
    21. 

  21.   
    22. 

  22.  This software contains proprietary and confidential information,
    23. 

  23.  including trade secrets, belonging to Gaussian, Inc.
    24. 

  24.   
    25. 

  25.  This software is provided under written license and may be
    26. 

  26.  used, copied, transmitted, or stored only in accord with that
    27. 

  27.  written license.
    28. 

  28.   
    29. 

  29.  The following legend is applicable only to US Government
    30. 

  30.  contracts under FAR:
    31. 

  31.   
    32. 

  32.                     RESTRICTED RIGHTS LEGEND
    33. 

  33.   
    34. 

  34.  Use, reproduction and disclosure by the US Government is
    35. 

  35.  subject to restrictions as set forth in subparagraphs (a)
    36. 

  36.  and (c) of the Commercial Computer Software - Restricted
    37. 

  37.  Rights clause in FAR 52.227-19.
    38. 

  38.   
    39. 

  39.  Gaussian, Inc.
    40. 

  40.  340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
    41. 

  41.   
    42. 

  42.   
    43. 

  43.  ---------------------------------------------------------------
    44. 

  44.  Warning -- This program may not be used in any manner that
    45. 

  45.  competes with the business of Gaussian, Inc. or will provide
    46. 

  46.  assistance to any competitor of Gaussian, Inc.  The licensee
    47. 

  47.  of this program is prohibited from giving any competitor of
    48. 

  48.  Gaussian, Inc. access to this program.  By using this program,
    49. 

  49.  the user acknowledges that Gaussian, Inc. is engaged in the
    50. 

  50.  business of creating and licensing software in the field of
    51. 

  51.  computational chemistry and represents and warrants to the
    52. 

  52.  licensee that it is not a competitor of Gaussian, Inc. and that
    53. 

  53.  it will not use this program in any manner prohibited above.
    54. 

  54.  ---------------------------------------------------------------
    55. 

  55.   
    56. 

  56. 

  57.  Cite this work as:
    58. 

  58.  Gaussian 03, Revision E.01,
    59. 

  59.  M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
    60. 

  60.  M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, 
    61. 

  61.  K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, 
    62. 

  62.  V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, 
    63. 

  63.  G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, 
    64. 

  64.  R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, 
    65. 

  65.  H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, 
    66. 

  66.  V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
    67. 

  67.  O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
    68. 

  68.  P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, 
    69. 

  69.  V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, 
    70. 

  70.  O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, 
    71. 

  71.  J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, 
    72. 

  72.  J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, 
    73. 

  73.  I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, 
    74. 

  74.  C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, 
    75. 

  75.  B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, 
    76. 

  76.  Gaussian, Inc., Wallingford CT, 2004.
    77. 

  77.  
    78. 

  78.  ******************************************
    79. 

  79.  Gaussian 03:  AM64L-G03RevE.01 11-Sep-2007
    80. 

  80.                 17-Apr-2009 
    81. 

  81.  ******************************************
    82. 

  82.  %NProcShared=8
    83. 

  83.  Will use up to    8 processors via shared memory.
    84. 

  84.  ----------------------------------------------------------------------
    85. 

  85.  #p uB971/6-311+G(d,p) opt=(Tight, NewEstmFC, MaxCyc = 200) freq #GFInp
    86. 

  86.  ut Population=Regular #Integral(Grid=UltraFine) Guess=Mix NoSymmetry
    87. 

  87.  ----------------------------------------------------------------------
    88. 

  88.  1/6=200,7=10,10=7,14=-1,18=20,26=3,38=1/1,3;
    89. 

  89.  2/9=110,15=1,17=6,18=5,40=1/2;
    90. 

  90.  3/5=4,6=6,7=111,11=2,16=1,24=10,25=1,30=1,74=-20,75=5/1,2,3;
    91. 

  91.  4/7=2,9=2,13=1/1;
    92. 

  92.  5/5=2,38=5/2;
    93. 

  93.  6/28=1/1;
    94. 

  94.  7/29=1,30=1/1,2,3,16;
    95. 

  95.  1/6=200,10=7,14=-1,18=20/3(3);
    96. 

  96.  2/9=110,15=1/2;
    97. 

  97.  6/19=2,28=1/1;
    98. 

  98.  99//99;
    99. 

  99.  2/9=110,15=1/2;
    100. 

  100.  3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,74=-20,75=5/1,2,3;
    101. 

  101.  4/5=5,7=2,9=2,16=3/1;
    102. 

  102.  5/5=2,38=5/2;
    103. 

  103.  7/30=1/1,2,3,16;
    104. 

  104.  1/6=200,14=-1,18=20/3(-5);
    105. 

  105.  2/9=110,15=1/2;
    106. 

  106.  6/19=2,28=1/1;
    107. 

  107.  99/9=1/99;
    108. 

  108.  Leave Link    1 at Fri Apr 17 11:39:51 2009, MaxMem=          0 cpu:       1.8
    109. 

  109.  (Enter /opt//g03/l101.exe)
    110. 

  110.  ---------------------------
    111. 

  111.  #NewComb uB971/6-311+G(d,p)
    112. 

  112.  ---------------------------
    113. 

  113.  Symbolic Z-matrix:
    114. 

  114.  Charge =  0 Multiplicity = 2
    115. 

  115.  Si                    0.        0.        0. 
    116. 

  116.  O                     0.        0.        1.63871 
    117. 

  117.  O                     1.50846   0.       -0.64229 
    118. 

  118.  O                    -0.72025   1.40642  -0.44317 
    119. 

  119.  C                     0.62717  -0.94892   2.46186 
    120. 

  120.  H                     1.68628  -1.01721   2.24137 
    121. 

  121.  H                     0.50201  -0.6368    3.48943 
    122. 

  122.  H                     1.86497   0.84546  -0.88557 
    123. 

  123.  H                     0.17878  -1.92962   2.34024 
    124. 

  124.  H                    -1.33498   1.78071   0.17333 
    125. 

  125.  
    126. 

  126.                     Isotopes and Nuclear Properties:
    127. 

  127.  (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
    128. 

  128.   in nuclear magnetons)
    129. 

  129. 

  130.   Atom         1           2           3           4           5           6           7           8           9          10
    131. 

  131.  IAtWgt=          28          16          16          16          12           1           1           1           1           1
    132. 

  132.  AtmWgt=  27.9769284  15.9949146  15.9949146  15.9949146  12.0000000   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250
    133. 

  133.  NucSpn=           0           0           0           0           0           1           1           1           1           1
    134. 

  134.  AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
    135. 

  135.  NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
    136. 

  136.  NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460
    137. 

  137.  Leave Link  101 at Fri Apr 17 11:39:51 2009, MaxMem=    6291456 cpu:       0.6
    138. 

  138.  (Enter /opt//g03/l103.exe)
    139. 

  139. 

  140.  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
    141. 

  141.  Berny optimization.
    142. 

  142.  Initialization pass.
    143. 

  143.                            ----------------------------
    144. 

  144.                            !    Initial Parameters    !
    145. 

  145.                            ! (Angstroms and Degrees)  !
    146. 

  146.  --------------------------                            --------------------------
    147. 

  147.  ! Name  Definition              Value          Derivative Info.                !
    148. 

  148.  --------------------------------------------------------------------------------
    149. 

  149.  ! R1    R(1,2)                  1.6387         estimate D2E/DX2                !
    150. 

  150.  ! R2    R(1,3)                  1.6395         estimate D2E/DX2                !
    151. 

  151.  ! R3    R(1,4)                  1.6411         estimate D2E/DX2                !
    152. 

  152.  ! R4    R(2,5)                  1.4041         estimate D2E/DX2                !
    153. 

  153.  ! R5    R(3,8)                  0.9493         estimate D2E/DX2                !
    154. 

  154.  ! R6    R(4,10)                 0.9477         estimate D2E/DX2                !
    155. 

  155.  ! R7    R(5,6)                  1.084          estimate D2E/DX2                !
    156. 

  156.  ! R8    R(5,7)                  1.0812         estimate D2E/DX2                !
    157. 

  157.  ! R9    R(5,9)                  1.0852         estimate D2E/DX2                !
    158. 

  158.  ! A1    A(2,1,3)              113.0639         estimate D2E/DX2                !
    159. 

  159.  ! A2    A(2,1,4)              105.6669         estimate D2E/DX2                !
    160. 

  160.  ! A3    A(3,1,4)              107.3382         estimate D2E/DX2                !
    161. 

  161.  ! A4    A(1,2,5)              125.8924         estimate D2E/DX2                !
    162. 

  162.  ! A5    A(1,3,8)              116.4838         estimate D2E/DX2                !
    163. 

  163.  ! A6    A(1,4,10)             116.5838         estimate D2E/DX2                !
    164. 

  164.  ! A7    A(2,5,6)              111.0856         estimate D2E/DX2                !
    165. 

  165.  ! A8    A(2,5,7)              108.0816         estimate D2E/DX2                !
    166. 

  166.  ! A9    A(2,5,9)              111.1309         estimate D2E/DX2                !
    167. 

  167.  ! A10   A(6,5,7)              108.942          estimate D2E/DX2                !
    168. 

  168.  ! A11   A(6,5,9)              108.9044         estimate D2E/DX2                !
    169. 

  169.  ! A12   A(7,5,9)              108.6375         estimate D2E/DX2                !
    170. 

  170.  ! D1    D(3,1,2,5)            -56.5382         estimate D2E/DX2                !
    171. 

  171.  ! D2    D(4,1,2,5)           -173.6559         estimate D2E/DX2                !
    172. 

  172.  ! D3    D(2,1,3,8)            -95.6851         estimate D2E/DX2                !
    173. 

  173.  ! D4    D(4,1,3,8)             20.4448         estimate D2E/DX2                !
    174. 

  174.  ! D5    D(2,1,4,10)           -26.3796         estimate D2E/DX2                !
    175. 

  175.  ! D6    D(3,1,4,10)          -147.297          estimate D2E/DX2                !
    176. 

  176.  ! D7    D(1,2,5,6)             56.7604         estimate D2E/DX2                !
    177. 

  177.  ! D8    D(1,2,5,7)            176.2239         estimate D2E/DX2                !
    178. 

  178.  ! D9    D(1,2,5,9)            -64.6586         estimate D2E/DX2                !
    179. 

  179.  --------------------------------------------------------------------------------
    180. 

  180.  Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
    181. 

  181.  Number of steps in this run= 100 maximum allowed number of steps= 100.
    182. 

  182.  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
    183. 

  183. 

  184.  Leave Link  103 at Fri Apr 17 11:39:51 2009, MaxMem=    6291456 cpu:       0.2
    185. 

  185.  (Enter /opt//g03/l202.exe)
    186. 

  186.                           Input orientation:                          
    187. 

  187.  ---------------------------------------------------------------------
    188. 

  188.  Center     Atomic     Atomic              Coordinates (Angstroms)
    189. 

  189.  Number     Number      Type              X           Y           Z
    190. 

  190.  ---------------------------------------------------------------------
    191. 

  191.     1         14             0        0.000000    0.000000    0.000000
    192. 

  192.     2          8             0        0.000000    0.000000    1.638710
    193. 

  193.     3          8             0        1.508464    0.000000   -0.642292
    194. 

  194.     4          8             0       -0.720247    1.406417   -0.443167
    195. 

  195.     5          6             0        0.627169   -0.948924    2.461859
    196. 

  196.     6          1             0        1.686283   -1.017211    2.241367
    197. 

  197.     7          1             0        0.502012   -0.636797    3.489428
    198. 

  198.     8          1             0        1.864970    0.845460   -0.885568
    199. 

  199.     9          1             0        0.178779   -1.929618    2.340236
    200. 

  200.    10          1             0       -1.334982    1.780710    0.173334
    201. 

  201.  ---------------------------------------------------------------------
    202. 

  202.                     Distance matrix (angstroms):
    203. 

  203.                     1          2          3          4          5
    204. 

  204.      1  Si   0.000000
    205. 

  205.      2  O    1.638710   0.000000
    206. 

  206.      3  O    1.639513   2.734673   0.000000
    207. 

  207.      4  O    1.641085   2.613614   2.642880   0.000000
    208. 

  208.      5  C    2.711927   1.404056   3.363464   3.975215   0.000000
    209. 

  209.      6  H    2.983621   2.059481   3.062977   4.344201   1.083975
    210. 

  210.      7  H    3.582406   2.020565   4.299950   4.597167   1.081196
    211. 

  211.      8  H    2.230952   3.250368   0.949254   2.682115   3.994651
    212. 

  212.      9  H    3.038436   2.060953   3.793015   4.436745   1.085176
    213. 

  213.     10  H    2.232297   2.664664   3.452732   0.947664   4.066729
    214. 

  214.                     6          7          8          9         10
    215. 

  215.      6  H    0.000000
    216. 

  216.      7  H    1.762064   0.000000
    217. 

  217.      8  H    3.644063   4.816153   0.000000
    218. 

  218.      9  H    1.764888   1.759690   4.577129   0.000000
    219. 

  219.     10  H    4.607946   4.496150   3.497951   4.555598   0.000000
    220. 

  220.  Symmetry turned off by external request.
    221. 

  221.  Stoichiometry    CH5O3Si(2)
    222. 

  222.  Framework group  C1[X(CH5O3Si)]
    223. 

  223.  Deg. of freedom    24
    224. 

  224.  Full point group                 C1
    225. 

  225.  Rotational constants (GHZ):      6.8482512      3.0874578      2.2888449
    226. 

  226.  Leave Link  202 at Fri Apr 17 11:39:51 2009, MaxMem=    6291456 cpu:       0.8
    227. 

  227.  (Enter /opt//g03/l301.exe)
    228. 

  228.  Standard basis: 6-311+G(d,p) (5D, 7F)
    229. 

  229.  AO basis set in the form of general basis input:
    230. 

  230.       1 0
    231. 

  231.  S   6 1.00       0.000000000000
    232. 

  232.       0.6937923000D+05  0.7570004081D-03
    233. 

  233.       0.1035494000D+05  0.5932003198D-02
    234. 

  234.       0.2333879600D+04  0.3108801676D-01
    235. 

  235.       0.6571429500D+03  0.1249670674D+00
    236. 

  236.       0.2143011300D+03  0.3868972086D+00
    237. 

  237.       0.7762916800D+02  0.5548882991D+00
    238. 

  238.  S   3 1.00       0.000000000000
    239. 

  239.       0.7762916800D+02  0.1778809451D+00
    240. 

  240.       0.3063080700D+02  0.6277648062D+00
    241. 

  241.       0.1280129500D+02  0.2476229236D+00
    242. 

  242.  S   1 1.00       0.000000000000
    243. 

  243.       0.3926866000D+01  0.1000000000D+01
    244. 

  244.  S   1 1.00       0.000000000000
    245. 

  245.       0.1452343000D+01  0.1000000000D+01
    246. 

  246.  S   1 1.00       0.000000000000
    247. 

  247.       0.2562340000D+00  0.1000000000D+01
    248. 

  248.  S   1 1.00       0.000000000000
    249. 

  249.       0.9427900000D-01  0.1000000000D+01
    250. 

  250.  P   4 1.00       0.000000000000
    251. 

  251.       0.3354831900D+03  0.8865998148D-02
    252. 

  252.       0.7890036600D+02  0.6829898573D-01
    253. 

  253.       0.2498815000D+02  0.2909579392D+00
    254. 

  254.       0.9219711000D+01  0.7321168470D+00
    255. 

  255.  P   2 1.00       0.000000000000
    256. 

  256.       0.3621140000D+01  0.6198794404D+00
    257. 

  257.       0.1451310000D+01  0.4391483120D+00
    258. 

  258.  P   1 1.00       0.000000000000
    259. 

  259.       0.5049770000D+00  0.1000000000D+01
    260. 

  260.  P   1 1.00       0.000000000000
    261. 

  261.       0.1863170000D+00  0.1000000000D+01
    262. 

  262.  P   1 1.00       0.000000000000
    263. 

  263.       0.6543200000D-01  0.1000000000D+01
    264. 

  264.  SP   1 1.00       0.000000000000
    265. 

  265.       0.3310000000D-01  0.1000000000D+01  0.1000000000D+01
    266. 

  266.  D   1 1.00       0.000000000000
    267. 

  267.       0.4500000000D+00  0.1000000000D+01
    268. 

  268.  ****
    269. 

  269.       2 0
    270. 

  270.  S   6 1.00       0.000000000000
    271. 

  271.       0.8588500000D+04  0.1895150083D-02
    272. 

  272.       0.1297230000D+04  0.1438590063D-01
    273. 

  273.       0.2992960000D+03  0.7073200310D-01
    274. 

  274.       0.8737710000D+02  0.2400010105D+00
    275. 

  275.       0.2567890000D+02  0.5947970261D+00
    276. 

  276.       0.3740040000D+01  0.2808020123D+00
    277. 

  277.  SP   3 1.00       0.000000000000
    278. 

  278.       0.4211750000D+02  0.1138890124D+00  0.3651139738D-01
    279. 

  279.       0.9628370000D+01  0.9208111006D+00  0.2371529830D+00
    280. 

  280.       0.2853320000D+01 -0.3274470358D-02  0.8197019412D+00
    281. 

  281.  SP   1 1.00       0.000000000000
    282. 

  282.       0.9056610000D+00  0.1000000000D+01  0.1000000000D+01
    283. 

  283.  SP   1 1.00       0.000000000000
    284. 

  284.       0.2556110000D+00  0.1000000000D+01  0.1000000000D+01
    285. 

  285.  SP   1 1.00       0.000000000000
    286. 

  286.       0.8450000000D-01  0.1000000000D+01  0.1000000000D+01
    287. 

  287.  D   1 1.00       0.000000000000
    288. 

  288.       0.1292000000D+01  0.1000000000D+01
    289. 

  289.  ****
    290. 

  290.       3 0
    291. 

  291.  S   6 1.00       0.000000000000
    292. 

  292.       0.8588500000D+04  0.1895150083D-02
    293. 

  293.       0.1297230000D+04  0.1438590063D-01
    294. 

  294.       0.2992960000D+03  0.7073200310D-01
    295. 

  295.       0.8737710000D+02  0.2400010105D+00
    296. 

  296.       0.2567890000D+02  0.5947970261D+00
    297. 

  297.       0.3740040000D+01  0.2808020123D+00
    298. 

  298.  SP   3 1.00       0.000000000000
    299. 

  299.       0.4211750000D+02  0.1138890124D+00  0.3651139738D-01
    300. 

  300.       0.9628370000D+01  0.9208111006D+00  0.2371529830D+00
    301. 

  301.       0.2853320000D+01 -0.3274470358D-02  0.8197019412D+00
    302. 

  302.  SP   1 1.00       0.000000000000
    303. 

  303.       0.9056610000D+00  0.1000000000D+01  0.1000000000D+01
    304. 

  304.  SP   1 1.00       0.000000000000
    305. 

  305.       0.2556110000D+00  0.1000000000D+01  0.1000000000D+01
    306. 

  306.  SP   1 1.00       0.000000000000
    307. 

  307.       0.8450000000D-01  0.1000000000D+01  0.1000000000D+01
    308. 

  308.  D   1 1.00       0.000000000000
    309. 

  309.       0.1292000000D+01  0.1000000000D+01
    310. 

  310.  ****
    311. 

  311.       4 0
    312. 

  312.  S   6 1.00       0.000000000000
    313. 

  313.       0.8588500000D+04  0.1895150083D-02
    314. 

  314.       0.1297230000D+04  0.1438590063D-01
    315. 

  315.       0.2992960000D+03  0.7073200310D-01
    316. 

  316.       0.8737710000D+02  0.2400010105D+00
    317. 

  317.       0.2567890000D+02  0.5947970261D+00
    318. 

  318.       0.3740040000D+01  0.2808020123D+00
    319. 

  319.  SP   3 1.00       0.000000000000
    320. 

  320.       0.4211750000D+02  0.1138890124D+00  0.3651139738D-01
    321. 

  321.       0.9628370000D+01  0.9208111006D+00  0.2371529830D+00
    322. 

  322.       0.2853320000D+01 -0.3274470358D-02  0.8197019412D+00
    323. 

  323.  SP   1 1.00       0.000000000000
    324. 

  324.       0.9056610000D+00  0.1000000000D+01  0.1000000000D+01
    325. 

  325.  SP   1 1.00       0.000000000000
    326. 

  326.       0.2556110000D+00  0.1000000000D+01  0.1000000000D+01
    327. 

  327.  SP   1 1.00       0.000000000000
    328. 

  328.       0.8450000000D-01  0.1000000000D+01  0.1000000000D+01
    329. 

  329.  D   1 1.00       0.000000000000
    330. 

  330.       0.1292000000D+01  0.1000000000D+01
    331. 

  331.  ****
    332. 

  332.       5 0
    333. 

  333.  S   6 1.00       0.000000000000
    334. 

  334.       0.4563240000D+04  0.1966650249D-02
    335. 

  335.       0.6820240000D+03  0.1523060193D-01
    336. 

  336.       0.1549730000D+03  0.7612690966D-01
    337. 

  337.       0.4445530000D+02  0.2608010331D+00
    338. 

  338.       0.1302900000D+02  0.6164620782D+00
    339. 

  339.       0.1827730000D+01  0.2210060280D+00
    340. 

  340.  SP   3 1.00       0.000000000000
    341. 

  341.       0.2096420000D+02  0.1146600807D+00  0.4024869267D-01
    342. 

  342.       0.4803310000D+01  0.9199996477D+00  0.2375939567D+00
    343. 

  343.       0.1459330000D+01 -0.3030682134D-02  0.8158538515D+00
    344. 

  344.  SP   1 1.00       0.000000000000
    345. 

  345.       0.4834560000D+00  0.1000000000D+01  0.1000000000D+01
    346. 

  346.  SP   1 1.00       0.000000000000
    347. 

  347.       0.1455850000D+00  0.1000000000D+01  0.1000000000D+01
    348. 

  348.  SP   1 1.00       0.000000000000
    349. 

  349.       0.4380000000D-01  0.1000000000D+01  0.1000000000D+01
    350. 

  350.  D   1 1.00       0.000000000000
    351. 

  351.       0.6260000000D+00  0.1000000000D+01
    352. 

  352.  ****
    353. 

  353.       6 0
    354. 

  354.  S   3 1.00       0.000000000000
    355. 

  355.       0.3386500000D+02  0.2549381454D-01
    356. 

  356.       0.5094790000D+01  0.1903731086D+00
    357. 

  357.       0.1158790000D+01  0.8521614860D+00
    358. 

  358.  S   1 1.00       0.000000000000
    359. 

  359.       0.3258400000D+00  0.1000000000D+01
    360. 

  360.  S   1 1.00       0.000000000000
    361. 

  361.       0.1027410000D+00  0.1000000000D+01
    362. 

  362.  P   1 1.00       0.000000000000
    363. 

  363.       0.7500000000D+00  0.1000000000D+01
    364. 

  364.  ****
    365. 

  365.       7 0
    366. 

  366.  S   3 1.00       0.000000000000
    367. 

  367.       0.3386500000D+02  0.2549381454D-01
    368. 

  368.       0.5094790000D+01  0.1903731086D+00
    369. 

  369.       0.1158790000D+01  0.8521614860D+00
    370. 

  370.  S   1 1.00       0.000000000000
    371. 

  371.       0.3258400000D+00  0.1000000000D+01
    372. 

  372.  S   1 1.00       0.000000000000
    373. 

  373.       0.1027410000D+00  0.1000000000D+01
    374. 

  374.  P   1 1.00       0.000000000000
    375. 

  375.       0.7500000000D+00  0.1000000000D+01
    376. 

  376.  ****
    377. 

  377.       8 0
    378. 

  378.  S   3 1.00       0.000000000000
    379. 

  379.       0.3386500000D+02  0.2549381454D-01
    380. 

  380.       0.5094790000D+01  0.1903731086D+00
    381. 

  381.       0.1158790000D+01  0.8521614860D+00
    382. 

  382.  S   1 1.00       0.000000000000
    383. 

  383.       0.3258400000D+00  0.1000000000D+01
    384. 

  384.  S   1 1.00       0.000000000000
    385. 

  385.       0.1027410000D+00  0.1000000000D+01
    386. 

  386.  P   1 1.00       0.000000000000
    387. 

  387.       0.7500000000D+00  0.1000000000D+01
    388. 

  388.  ****
    389. 

  389.       9 0
    390. 

  390.  S   3 1.00       0.000000000000
    391. 

  391.       0.3386500000D+02  0.2549381454D-01
    392. 

  392.       0.5094790000D+01  0.1903731086D+00
    393. 

  393.       0.1158790000D+01  0.8521614860D+00
    394. 

  394.  S   1 1.00       0.000000000000
    395. 

  395.       0.3258400000D+00  0.1000000000D+01
    396. 

  396.  S   1 1.00       0.000000000000
    397. 

  397.       0.1027410000D+00  0.1000000000D+01
    398. 

  398.  P   1 1.00       0.000000000000
    399. 

  399.       0.7500000000D+00  0.1000000000D+01
    400. 

  400.  ****
    401. 

  401.      10 0
    402. 

  402.  S   3 1.00       0.000000000000
    403. 

  403.       0.3386500000D+02  0.2549381454D-01
    404. 

  404.       0.5094790000D+01  0.1903731086D+00
    405. 

  405.       0.1158790000D+01  0.8521614860D+00
    406. 

  406.  S   1 1.00       0.000000000000
    407. 

  407.       0.3258400000D+00  0.1000000000D+01
    408. 

  408.  S   1 1.00       0.000000000000
    409. 

  409.       0.1027410000D+00  0.1000000000D+01
    410. 

  410.  P   1 1.00       0.000000000000
    411. 

  411.       0.7500000000D+00  0.1000000000D+01
    412. 

  412.  ****
    413. 

  413. 

  414.  Integral buffers will be    131072 words long.
    415. 

  415.  Raffenetti 2 integral format.
    416. 

  416.  Two-electron integral symmetry is turned off.
    417. 

  417.    148 basis functions,   234 primitive gaussians,   153 cartesian basis functions
    418. 

  418.     25 alpha electrons       24 beta electrons
    419. 

  419.        nuclear repulsion energy       247.9397344892 Hartrees.
    420. 

  420.  IExCor=1614 DFT=T Ex=B97-1+HF Corr=B97-1 ExCW=0 ScaHFX=  0.210000
    421. 

  421.  ScaDFX=  1.000000  1.000000  1.000000  1.000000
    422. 

  422.  IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0
    423. 

  423.  NAtoms=   10 NActive=   10 NUniq=   10 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F
    424. 

  424.  Leave Link  301 at Fri Apr 17 11:39:51 2009, MaxMem=    6291456 cpu:       0.2
    425. 

  425.  (Enter /opt//g03/l302.exe)
    426. 

  426.  NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
    427. 

  427.          NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
    428. 

  428.  One-electron integrals computed using PRISM.
    429. 

  429.  PrsmSu:  requested number of processors reduced to:   7 ShMem   1 Linda.
    430. 

  430.  NBasis=   148 RedAO= T  NBF=   148
    431. 

  431.  NBsUse=   148 1.00D-06 NBFU=   148
    432. 

  432.  Precomputing XC quadrature grid using
    433. 

  433.  IXCGrd= 2 IRadAn=           5 IRanWt=          -1 IRanGd=           0.
    434. 

  434.  NRdTot=     849 NPtTot=      227960 NUsed=      233944 NTot=      233976
    435. 

  435.  NSgBfM=   153   153   153   153.
    436. 

  436.  Leave Link  302 at Fri Apr 17 11:39:52 2009, MaxMem=    6291456 cpu:       2.8
    437. 

  437.  (Enter /opt//g03/l303.exe)
    438. 

  438.  DipDrv:  MaxL=1.
    439. 

  439.  Leave Link  303 at Fri Apr 17 11:39:52 2009, MaxMem=    6291456 cpu:       0.4
    440. 

  440.  (Enter /opt//g03/l401.exe)
    441. 

  441.  SCF N**3 symmetry information disabled.
    442. 

  442.  Harris functional with IExCor= 1614 diagonalized for initial guess.
    443. 

  443.  ExpMin= 3.31D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
    444. 

  444.  HarFok:  IExCor=1614 AccDes= 0.00D+00 IRadAn=         5 IDoV=1
    445. 

  445.  ScaDFX=  1.000000  1.000000  1.000000  1.000000
    446. 

  446.  CalDSu:  requested number of processors reduced to:   5 ShMem   1 Linda.
    447. 

  447.  Harris En= -545.523395031507    
    448. 

  448.  <S**2> of initial guess= 1.0000
    449. 

  449.  Leave Link  401 at Fri Apr 17 11:39:54 2009, MaxMem=    6291456 cpu:       7.5
    450. 

  450.  (Enter /opt//g03/l502.exe)
    451. 

  451.  UHF open shell SCF:
    452. 

  452.  Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
    453. 

  453.  Requested convergence on MAX density matrix=1.00D-06.
    454. 

  454.  Requested convergence on             energy=1.00D-06.
    455. 

  455.  No special actions if energy rises.
    456. 

  456.  Using DIIS extrapolation, IDIIS=  1040.
    457. 

  457.  Two-electron integral symmetry not used.
    458. 

  458.        233943 words used for storage of precomputed grid.
    459. 

  459.  IEnd=    335068 IEndB=    335068 NGot=   6291456 MDV=   5996591
    460. 

  460.  LenX=   5996591
    461. 

  461.  Fock matrices will be formed incrementally for  20 cycles.
    462. 

  462. 

  463.  Cycle   1  Pass 1  IDiag  1:
    464. 

  464.  Symmetry not used in FoFDir.
    465. 

  465.  MinBra= 0 MaxBra= 2 Meth= 1.
    466. 

  466.  IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
    467. 

  467.  PrsmSu:  requested number of processors reduced to:   6 ShMem   1 Linda.
    468. 

  468.  CalDSu:  requested number of processors reduced to:   5 ShMem   1 Linda.
    469. 

  469.  E= -556.016441772857    
    470. 

  470.  DIIS: error= 9.26D-02 at cycle   1 NSaved=   1.
    471. 

  471.  NSaved= 1 IEnMin= 1 EnMin= -556.016441772857     IErMin= 1 ErrMin= 9.26D-02
    472. 

  472.  ErrMax= 9.26D-02 EMaxC= 1.00D-01 BMatC= 4.00D+00 BMatP= 4.00D+00
    473. 

  473.  IDIUse=3 WtCom= 7.39D-02 WtEn= 9.26D-01
    474. 

  474.  Coeff-Com:  0.100D+01
    475. 

  475.  Coeff-En:   0.100D+01
    476. 

  476.  Coeff:      0.100D+01
    477. 

  477.  Gap=    -0.029 Goal=   None    Shift=    0.000
    478. 

  478.  Gap=     0.026 Goal=   None    Shift=    0.000
    479. 

  479.  GapD=   -0.029 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1.
    480. 

  480.  Damping current iteration by 2.50D-01
    481. 

  481.  RMSDP=2.77D-02 MaxDP=2.48D+00              OVMax= 7.35D-01
    482. 

  482. 

  483.  Cycle   2  Pass 1  IDiag  1:
    484. 

  484.  RMSU=  4.04D-03    CP:  8.43D-01
    485. 

  485.  PrsmSu:  requested number of processors reduced to:   6 ShMem   1 Linda.
    486. 

  486.  CalDSu:  requested number of processors reduced to:   5 ShMem   1 Linda.
    487. 

  487.  E= -556.100860786453     Delta-E=       -0.084419013596 Rises=F Damp=T
    488. 

  488.  DIIS: error= 6.25D-02 at cycle   2 NSaved=   2.
    489. 

  489.  NSaved= 2 IEnMin= 2 EnMin= -556.100860786453     IErMin= 2 ErrMin= 6.25D-02
    490. 

  490.  ErrMax= 6.25D-02 EMaxC= 1.00D-01 BMatC= 1.84D+00 BMatP= 4.00D+00
    491. 

  491.  IDIUse=3 WtCom= 3.75D-01 WtEn= 6.25D-01
    492. 

  492.  Coeff-Com: -0.155D+01 0.255D+01
    493. 

  493.  Coeff-En:   0.000D+00 0.100D+01
    494. 

  494.  Coeff:     -0.581D+00 0.158D+01
    495. 

  495.  Gap=     0.207 Goal=   None    Shift=    0.000
    496. 

  496.  Gap=     0.196 Goal=   None    Shift=    0.000
    497. 

  497.  RMSDP=1.99D-02 MaxDP=1.83D+00 DE=-8.44D-02 OVMax= 1.77D-01
    498. 

  498. 

  499.  Cycle   3  Pass 1  IDiag  1:
    500. 

  500.  RMSU=  4.67D-03    CP:  3.92D-01  3.00D+00
    501. 

  501.  PrsmSu:  requested number of processors reduced to:   6 ShMem   1 Linda.
    502. 

  502.  CalDSu:  requested number of processors reduced to:   5 ShMem   1 Linda.
    503. 

  503.  E= -556.312954342029     Delta-E=       -0.212093555576 Rises=F Damp=F
    504. 

  504.  DIIS: error= 8.28D-03 at cycle   3 NSaved=   3.
    505. 

  505.  NSaved= 3 IEnMin= 3 EnMin= -556.312954342029     IErMin= 3 ErrMin= 8.28D-03
    506. 

  506.  ErrMax= 8.28D-03 EMaxC= 1.00D-01 BMatC= 1.03D-01 BMatP= 1.84D+00
    507. 

  507.  IDIUse=3 WtCom= 9.17D-01 WtEn= 8.28D-02
    508. 

  508.  Coeff-Com: -0.275D+00 0.507D+00 0.769D+00
    509. 

  509.  Coeff-En:   0.000D+00 0.000D+00 0.100D+01
    510. 

  510.  Coeff:     -0.253D+00 0.465D+00 0.788D+00
    511. 

  511.  Gap=     0.190 Goal=   None    Shift=    0.000
    512. 

  512.  Gap=     0.202 Goal=   None    Shift=    0.000
    513. 

  513.  RMSDP=1.49D-03 MaxDP=9.91D-02 DE=-2.12D-01 OVMax= 1.39D-01
    514. 

  514. 

  515.  Cycle   4  Pass 1  IDiag  1:
    516. 

  516.  RMSU=  1.47D-03    CP:  3.89D-01  3.00D+00  1.05D+00
    517. 

  517.  PrsmSu:  requested number of processors reduced to:   6 ShMem   1 Linda.
    518. 

  518.  CalDSu:  requested number of processors reduced to:   5 ShMem   1 Linda.
    519. 

  519.  E= -556.323968980464     Delta-E=       -0.011014638435 Rises=F Damp=F
    520. 

  520.  DIIS: error= 5.55D-03 at cycle   4 NSaved=   4.
    521. 

  521.  NSaved= 4 IEnMin= 4 EnMin= -556.323968980464     IErMin= 4 ErrMin= 5.55D-03
    522. 

  522.  ErrMax= 5.55D-03 EMaxC= 1.00D-01 BMatC= 3.95D-02 BMatP= 1.03D-01
    523. 

  523.  IDIUse=3 WtCom= 9.44D-01 WtEn= 5.55D-02
    524. 

  524.  Coeff-Com:  0.384D-01-0.325D-01 0.385D+00 0.609D+00
    525. 

  525.  Coeff-En:   0.000D+00 0.000D+00 0.213D+00 0.787D+00
    526. 

  526.  Coeff:      0.363D-01-0.307D-01 0.375D+00 0.619D+00
    527. 

  527.  Gap=     0.214 Goal=   None    Shift=    0.000
    528. 

  528.  Gap=     0.201 Goal=   None    Shift=    0.000
    529. 

  529.  RMSDP=9.16D-04 MaxDP=5.96D-02 DE=-1.10D-02 OVMax= 3.83D-02
    530. 

  530. 

  531.  Cycle   5  Pass 1  IDiag  1:
    532. 

  532.  RMSU=  6.91D-04    CP:  3.76D-01  3.00D+00  1.11D+00  8.19D-01
    533. 

  533.  PrsmSu:  requested number of processors reduced to:   6 ShMem   1 Linda.
    534. 

  534.  CalDSu:  requested number of processors reduced to:   5 ShMem   1 Linda.
    535. 

  535.  E= -556.330704542909     Delta-E=       -0.006735562445 Rises=F Damp=F
    536. 

  536.  DIIS: error= 1.40D-03 at cycle   5 NSaved=   5.
    537. 

  537.  NSaved= 5 IEnMin= 5 EnMin= -556.330704542909     IErMin= 5 ErrMin= 1.40D-03
    538. 

  538.  ErrMax= 1.40D-03 EMaxC= 1.00D-01 BMatC= 3.14D-03 BMatP= 3.95D-02
    539. 

  539.  IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02
    540. 

  540.  Coeff-Com:  0.413D-01-0.546D-01 0.138D+00 0.307D+00 0.569D+00
    541. 

  541.  Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
    542. 

  542.  Coeff:      0.407D-01-0.538D-01 0.136D+00 0.302D+00 0.575D+00
    543. 

  543.  Gap=     0.215 Goal=   None    Shift=    0.000
    544. 

  544.  Gap=     0.200 Goal=   None    Shift=    0.000
    545. 

  545.  RMSDP=2.11D-04 MaxDP=7.77D-03 DE=-6.74D-03 OVMax= 1.32D-02
    546. 

  546. 

  547.  Cycle   6  Pass 1  IDiag  1:
    548. 

  548.  RMSU=  1.68D-04    CP:  3.75D-01  3.00D+00  1.12D+00  8.87D-01  1.05D+00
    549. 

  549.  PrsmSu:  requested number of processors reduced to:   6 ShMem   1 Linda.
    550. 

  550.  CalDSu:  requested number of processors reduced to:   5 ShMem   1 Linda.
    551. 

  551.  E= -556.331311633731     Delta-E=       -0.000607090823 Rises=F Damp=F
    552. 

  552.  DIIS: error= 7.16D-04 at cycle   6 NSaved=   6.
    553. 

  553.  NSaved= 6 IEnMin= 6 EnMin= -556.331311633731     IErMin= 6 ErrMin= 7.16D-04
    554. 

  554.  ErrMax= 7.16D-04 EMaxC= 1.00D-01 BMatC= 4.14D-04 BMatP= 3.14D-03
    555. 

  555.  IDIUse=3 WtCom= 9.93D-01 WtEn= 7.16D-03
    556. 

  556.  Coeff-Com:  0.781D-02-0.123D-01-0.121D-01 0.935D-02 0.261D+00 0.747D+00
    557. 

  557.  Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
    558. 

  558.  Coeff:      0.776D-02-0.122D-01-0.120D-01 0.928D-02 0.259D+00 0.748D+00
    559. 

  559.  Gap=     0.215 Goal=   None    Shift=    0.000
    560. 

  560.  Gap=     0.204 Goal=   None    Shift=    0.000
    561. 

  561.  RMSDP=1.32D-04 MaxDP=5.25D-03 DE=-6.07D-04 OVMax= 1.17D-02
    562. 

  562. 

  563.  Cycle   7  Pass 1  IDiag  1:
    564. 

  564.  RMSU=  8.76D-05    CP:  3.74D-01  3.00D+00  1.13D+00  9.17D-01  1.15D+00
    565. 

  565.                     CP:  9.31D-01
    566. 

  566.  PrsmSu:  requested number of processors reduced to:   6 ShMem   1 Linda.
    567. 

  567.  CalDSu:  requested number of processors reduced to:   5 ShMem   1 Linda.
    568. 

  568.  E= -556.331433433098     Delta-E=       -0.000121799366 Rises=F Damp=F
    569. 

  569.  DIIS: error= 2.94D-04 at cycle   7 NSaved=   7.
    570. 

  570.  NSaved= 7 IEnMin= 7 EnMin= -556.331433433098     IErMin= 7 ErrMin= 2.94D-04
    571. 

  571.  ErrMax= 2.94D-04 EMaxC= 1.00D-01 BMatC= 6.48D-05 BMatP= 4.14D-04
    572. 

  572.  IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03
    573. 

  573.  Coeff-Com: -0.161D-02 0.167D-02-0.223D-01-0.427D-01 0.818D-02 0.316D+00
    574. 

  574.  Coeff-Com:  0.740D+00
    575. 

  575.  Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
    576. 

  576.  Coeff-En:   0.100D+01
    577. 

  577.  Coeff:     -0.160D-02 0.166D-02-0.222D-01-0.426D-01 0.815D-02 0.315D+00
    578. 

  578.  Coeff:      0.741D+00
    579. 

  579.  Gap=     0.216 Goal=   None    Shift=    0.000
    580. 

  580.  Gap=     0.203 Goal=   None    Shift=    0.000
    581. 

  581.  RMSDP=5.60D-05 MaxDP=2.90D-03 DE=-1.22D-04 OVMax= 4.06D-03
    582. 

  582. 

  583.  Cycle   8  Pass 1  IDiag  1:
    584. 

  584.  RMSU=  2.74D-05    CP:  3.73D-01  3.00D+00  1.13D+00  9.20D-01  1.20D+00
    585. 

  585.                     CP:  1.06D+00  1.05D+00
    586. 

  586.  PrsmSu:  requested number of processors reduced to:   6 ShMem   1 Linda.
    587. 

  587.  CalDSu:  requested number of processors reduced to:   5 ShMem   1 Linda.
    588. 

  588.  E= -556.331451572379     Delta-E=       -0.000018139281 Rises=F Damp=F
    589. 

  589.  DIIS: error= 1.07D-04 at cycle   8 NSaved=   8.
    590. 

  590.  NSaved= 8 IEnMin= 8 EnMin= -556.331451572379     IErMin= 8 ErrMin= 1.07D-04
    591. 

  591.  ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 6.48D-05
    592. 

  592.  IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03
    593. 

  593.  Coeff-Com: -0.532D-03 0.680D-03-0.814D-02-0.201D-01-0.246D-01 0.645D-01
    594. 

  594.  Coeff-Com:  0.354D+00 0.634D+00
    595. 

  595.  Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
    596. 

  596.  Coeff-En:   0.000D+00 0.100D+01
    597. 

  597.  Coeff:     -0.532D-03 0.679D-03-0.813D-02-0.200D-01-0.246D-01 0.645D-01
    598. 

  598.  Coeff:      0.353D+00 0.635D+00
    599. 

  599.  Gap=     0.216 Goal=   None    Shift=    0.000
    600. 

  600.  Gap=     0.203 Goal=   None    Shift=    0.000
    601. 

  601.  RMSDP=1.33D-05 MaxDP=4.05D-04 DE=-1.81D-05 OVMax= 9.95D-04
    602. 

  602. 

  603.  Cycle   9  Pass 1  IDiag  1:
    604. 

  604.  RMSU=  1.04D-05    CP:  3.73D-01  3.00D+00  1.13D+00  9.20D-01  1.20D+00
    605. 

  605.                     CP:  1.07D+00  1.13D+00  1.00D+00
    606. 

  606.  PrsmSu:  requested number of processors reduced to:   6 ShMem   1 Linda.
    607. 

  607.  CalDSu:  requested number of processors reduced to:   5 ShMem   1 Linda.
    608. 

  608.  E= -556.331453897809     Delta-E=       -0.000002325430 Rises=F Damp=F
    609. 

  609.  DIIS: error= 5.39D-05 at cycle   9 NSaved=   9.
    610. 

  610.  NSaved= 9 IEnMin= 9 EnMin= -556.331453897809     IErMin= 9 ErrMin= 5.39D-05
    611. 

  611.  ErrMax= 5.39D-05 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 1.15D-05
    612. 

  612.  IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
    613. 

  613.  Coeff-Com:  0.941D-03-0.117D-02 0.316D-02 0.389D-02-0.986D-02-0.541D-01
    614. 

  614.  Coeff-Com: -0.395D-01 0.309D+00 0.787D+00
    615. 

  615.  Coeff:      0.941D-03-0.117D-02 0.316D-02 0.389D-02-0.986D-02-0.541D-01
    616. 

  616.  Coeff:     -0.395D-01 0.309D+00 0.787D+00
    617. 

  617.  Gap=     0.216 Goal=   None    Shift=    0.000
    618. 

  618.  Gap=     0.203 Goal=   None    Shift=    0.000
    619. 

  619.  RMSDP=6.60D-06 MaxDP=2.48D-04 DE=-2.33D-06 OVMax= 4.49D-04
    620. 

  620. 

  621.  Cycle  10  Pass 1  IDiag  1:
    622. 

  622.  RMSU=  4.63D-06    CP:  3.73D-01  3.00D+00  1.13D+00  9.20D-01  1.20D+00
    623. 

  623.                     CP:  1.07D+00  1.16D+00  1.10D+00  8.97D-01
    624. 

  624.  PrsmSu:  requested number of processors reduced to:   6 ShMem   1 Linda.
    625. 

  625.  CalDSu:  requested number of processors reduced to:   5 ShMem   1 Linda.
    626. 

  626.  E= -556.331454388019     Delta-E=       -0.000000490210 Rises=F Damp=F
    627. 

  627.  DIIS: error= 1.71D-05 at cycle  10 NSaved=  10.
    628. 

  628.  NSaved=10 IEnMin=10 EnMin= -556.331454388019     IErMin=10 ErrMin= 1.71D-05
    629. 

  629.  ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 2.21D-06
    630. 

  630.  IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
    631. 

  631.  Coeff-Com:  0.473D-03-0.587D-03 0.204D-02 0.305D-02-0.290D-02-0.295D-01
    632. 

  632.  Coeff-Com: -0.444D-01 0.919D-01 0.364D+00 0.616D+00
    633. 

  633.  Coeff:      0.473D-03-0.587D-03 0.204D-02 0.305D-02-0.290D-02-0.295D-01
    634. 

  634.  Coeff:     -0.444D-01 0.919D-01 0.364D+00 0.616D+00
    635. 

  635.  Gap=     0.216 Goal=   None    Shift=    0.000
    636. 

  636.  Gap=     0.203 Goal=   None    Shift=    0.000
    637. 

  637.  RMSDP=1.97D-06 MaxDP=9.88D-05 DE=-4.90D-07 OVMax= 6.95D-05
    638. 

  638. 

  639.  Cycle  11  Pass 1  IDiag  1:
    640. 

  640.  RMSU=  1.57D-06    CP:  3.73D-01  3.00D+00  1.13D+00  9.21D-01  1.20D+00
    641. 

  641.                     CP:  1.07D+00  1.17D+00  1.11D+00  9.70D-01  1.07D+00
    642. 

  642.  PrsmSu:  requested number of processors reduced to:   6 ShMem   1 Linda.
    643. 

  643.  CalDSu:  requested number of processors reduced to:   5 ShMem   1 Linda.
    644. 

  644.  E= -556.331454439637     Delta-E=       -0.000000051619 Rises=F Damp=F
    645. 

  645.  DIIS: error= 5.05D-06 at cycle  11 NSaved=  11.
    646. 

  646.  NSaved=11 IEnMin=11 EnMin= -556.331454439637     IErMin=11 ErrMin= 5.05D-06
    647. 

  647.  ErrMax= 5.05D-06 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 2.19D-07
    648. 

  648.  IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
    649. 

  649.  Coeff-Com: -0.717D-04 0.973D-04 0.147D-04 0.804D-04 0.700D-03 0.104D-02
    650. 

  650.  Coeff-Com: -0.481D-02-0.260D-01-0.296D-01 0.170D+00 0.889D+00
    651. 

  651.  Coeff:     -0.717D-04 0.973D-04 0.147D-04 0.804D-04 0.700D-03 0.104D-02
    652. 

  652.  Coeff:     -0.481D-02-0.260D-01-0.296D-01 0.170D+00 0.889D+00
    653. 

  653.  Gap=     0.216 Goal=   None    Shift=    0.000
    654. 

  654.  Gap=     0.203 Goal=   None    Shift=    0.000
    655. 

  655.  RMSDP=8.48D-07 MaxDP=8.23D-05 DE=-5.16D-08 OVMax= 3.38D-05
    656. 

  656. 

  657.  Cycle  12  Pass 1  IDiag  1:
    658. 

  658.  RMSU=  5.64D-07    CP:  3.73D-01  3.00D+00  1.13D+00  9.21D-01  1.20D+00
    659. 

  659.                     CP:  1.07D+00  1.17D+00  1.11D+00  9.93D-01  1.14D+00
    660. 

  660.                     CP:  1.04D+00
    661. 

  661.  PrsmSu:  requested number of processors reduced to:   6 ShMem   1 Linda.
    662. 

  662.  CalDSu:  requested number of processors reduced to:   5 ShMem   1 Linda.
    663. 

  663.  E= -556.331454444599     Delta-E=       -0.000000004962 Rises=F Damp=F
    664. 

  664.  DIIS: error= 6.68D-07 at cycle  12 NSaved=  12.
    665. 

  665.  NSaved=12 IEnMin=12 EnMin= -556.331454444599     IErMin=12 ErrMin= 6.68D-07
    666. 

  666.  ErrMax= 6.68D-07 EMaxC= 1.00D-01 BMatC= 5.43D-10 BMatP= 1.46D-08
    667. 

  667.  IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
    668. 

  668.  Coeff-Com: -0.271D-04 0.342D-04-0.108D-03-0.150D-03 0.250D-03 0.167D-02
    669. 

  669.  Coeff-Com:  0.211D-02-0.747D-02-0.249D-01-0.236D-01 0.713D-01 0.981D+00
    670. 

  670.  Coeff:     -0.271D-04 0.342D-04-0.108D-03-0.150D-03 0.250D-03 0.167D-02
    671. 

  671.  Coeff:      0.211D-02-0.747D-02-0.249D-01-0.236D-01 0.713D-01 0.981D+00
    672. 

  672.  Gap=     0.216 Goal=   None    Shift=    0.000
    673. 

  673.  Gap=     0.203 Goal=   None    Shift=    0.000
    674. 

  674.  RMSDP=2.18D-07 MaxDP=1.75D-05 DE=-4.96D-09 OVMax= 1.18D-05
    675. 

  675. 

  676.  Cycle  13  Pass 1  IDiag  1:
    677. 

  677.  RMSU=  1.24D-07    CP:  3.73D-01  3.00D+00  1.13D+00  9.21D-01  1.20D+00
    678. 

  678.                     CP:  1.07D+00  1.17D+00  1.10D+00  9.92D-01  1.16D+00
    679. 

  679.                     CP:  1.08D+00  1.15D+00
    680. 

  680.  PrsmSu:  requested number of processors reduced to:   6 ShMem   1 Linda.
    681. 

  681.  CalDSu:  requested number of processors reduced to:   5 ShMem   1 Linda.
    682. 

  682.  E= -556.331454444868     Delta-E=       -0.000000000269 Rises=F Damp=F
    683. 

  683.  DIIS: error= 3.18D-07 at cycle  13 NSaved=  13.
    684. 

  684.  NSaved=13 IEnMin=13 EnMin= -556.331454444868     IErMin=13 ErrMin= 3.18D-07
    685. 

  685.  ErrMax= 3.18D-07 EMaxC= 1.00D-01 BMatC= 5.62D-11 BMatP= 5.43D-10
    686. 

  686.  IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
    687. 

  687.  Coeff-Com:  0.854D-05-0.120D-04-0.461D-05-0.143D-04-0.171D-04 0.103D-03
    688. 

  688.  Coeff-Com:  0.384D-03 0.978D-03-0.206D-04-0.151D-01-0.587D-01 0.895D-01
    689. 

  689.  Coeff-Com:  0.983D+00
    690. 

  690.  Coeff:      0.854D-05-0.120D-04-0.461D-05-0.143D-04-0.171D-04 0.103D-03
    691. 

  691.  Coeff:      0.384D-03 0.978D-03-0.206D-04-0.151D-01-0.587D-01 0.895D-01
    692. 

  692.  Coeff:      0.983D+00
    693. 

  693.  Gap=     0.216 Goal=   None    Shift=    0.000
    694. 

  694.  Gap=     0.203 Goal=   None    Shift=    0.000
    695. 

  695.  RMSDP=6.84D-08 MaxDP=3.53D-06 DE=-2.69D-10 OVMax= 3.07D-06
    696. 

  696. 

  697.  Cycle  14  Pass 1  IDiag  1:
    698. 

  698.  RMSU=  5.87D-08    CP:  3.73D-01  3.00D+00  1.13D+00  9.21D-01  1.20D+00
    699. 

  699.                     CP:  1.07D+00  1.17D+00  1.10D+00  9.91D-01  1.15D+00
    700. 

  700.                     CP:  1.08D+00  1.17D+00  1.09D+00
    701. 

  701.  PrsmSu:  requested number of processors reduced to:   6 ShMem   1 Linda.
    702. 

  702.  CalDSu:  requested number of processors reduced to:   5 ShMem   1 Linda.
    703. 

  703.  E= -556.331454444895     Delta-E=       -0.000000000027 Rises=F Damp=F
    704. 

  704.  DIIS: error= 6.42D-08 at cycle  14 NSaved=  14.
    705. 

  705.  NSaved=14 IEnMin=14 EnMin= -556.331454444895     IErMin=14 ErrMin= 6.42D-08
    706. 

  706.  ErrMax= 6.42D-08 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 5.62D-11
    707. 

  707.  IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
    708. 

  708.  Coeff-Com:  0.146D-05-0.191D-05 0.256D-05 0.105D-05-0.114D-04-0.285D-04
    709. 

  709.  Coeff-Com: -0.441D-04 0.276D-03 0.115D-02-0.579D-03-0.785D-02-0.589D-01
    710. 

  710.  Coeff-Com:  0.880D-01 0.978D+00
    711. 

  711.  Coeff:      0.146D-05-0.191D-05 0.256D-05 0.105D-05-0.114D-04-0.285D-04
    712. 

  712.  Coeff:     -0.441D-04 0.276D-03 0.115D-02-0.579D-03-0.785D-02-0.589D-01
    713. 

  713.  Coeff:      0.880D-01 0.978D+00
    714. 

  714.  Gap=     0.216 Goal=   None    Shift=    0.000
    715. 

  715.  Gap=     0.203 Goal=   None    Shift=    0.000
    716. 

  716.  RMSDP=1.83D-08 MaxDP=8.62D-07 DE=-2.71D-11 OVMax= 5.97D-07
    717. 

  717. 

  718.  Cycle  15  Pass 1  IDiag  1:
    719. 

  719.  RMSU=  9.78D-09    CP:  3.73D-01  3.00D+00  1.13D+00  9.21D-01  1.20D+00
    720. 

  720.                     CP:  1.07D+00  1.17D+00  1.10D+00  9.91D-01  1.15D+00
    721. 

  721.                     CP:  1.08D+00  1.17D+00  1.16D+00  1.06D+00
    722. 

  722.  PrsmSu:  requested number of processors reduced to:   6 ShMem   1 Linda.
    723. 

  723.  CalDSu:  requested number of processors reduced to:   5 ShMem   1 Linda.
    724. 

  724.  E= -556.331454444897     Delta-E=       -0.000000000002 Rises=F Damp=F
    725. 

  725.  DIIS: error= 1.55D-08 at cycle  15 NSaved=  15.
    726. 

  726.  NSaved=15 IEnMin=15 EnMin= -556.331454444897     IErMin=15 ErrMin= 1.55D-08
    727. 

  727.  ErrMax= 1.55D-08 EMaxC= 1.00D-01 BMatC= 1.60D-13 BMatP= 3.23D-12
    728. 

  728.  IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
    729. 

  729.  Coeff-Com: -0.124D-06 0.194D-06 0.700D-06 0.176D-05-0.784D-06-0.173D-04
    730. 

  730.  Coeff-Com: -0.230D-04 0.207D-04 0.127D-03 0.777D-03 0.178D-02-0.102D-01
    731. 

  731.  Coeff-Com: -0.374D-01 0.104D+00 0.941D+00
    732. 

  732.  Coeff:     -0.124D-06 0.194D-06 0.700D-06 0.176D-05-0.784D-06-0.173D-04
    733. 

  733.  Coeff:     -0.230D-04 0.207D-04 0.127D-03 0.777D-03 0.178D-02-0.102D-01
    734. 

  734.  Coeff:     -0.374D-01 0.104D+00 0.941D+00
    735. 

  735.  Gap=     0.216 Goal=   None    Shift=    0.000
    736. 

  736.  Gap=     0.203 Goal=   None    Shift=    0.000
    737. 

  737.  RMSDP=4.78D-09 MaxDP=4.86D-07 DE=-1.93D-12 OVMax= 1.09D-07
    738. 

  738. 

  739.  SCF Done:  E(UB97-1+HF-B97-1) =  -556.331454445     A.U. after   15 cycles
    740. 

  740.              Convg  =    0.4779D-08             -V/T =  2.0017
    741. 

  741.              S**2   =   0.7514
    742. 

  742.  KE= 5.553792219919D+02 PE=-1.815349366533D+03 EE= 4.556989556071D+02
    743. 

  743.  Annihilation of the first spin contaminant:
    744. 

  744.  S**2 before annihilation     0.7514,   after     0.7500
    745. 

  745.  Leave Link  502 at Fri Apr 17 11:40:47 2009, MaxMem=    6291456 cpu:     282.9
    746. 

  746.  (Enter /opt//g03/l601.exe)
    747. 

  747.  Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0.
    748. 

  748. 

  749.  **********************************************************************
    750. 

  750. 

  751.             Population analysis using the SCF density.
    752. 

  752. 

  753.  **********************************************************************
    754. 

  754. 

  755.  Alpha  occ. eigenvalues --  -66.16912 -19.15457 -19.15399 -19.14929 -10.23288
    756. 

  756.  Alpha  occ. eigenvalues --   -5.33459  -3.68219  -3.68083  -3.68057  -1.05602
    757. 

  757.  Alpha  occ. eigenvalues --   -1.02967  -1.02008  -0.70709  -0.58633  -0.53993
    758. 

  758.  Alpha  occ. eigenvalues --   -0.51428  -0.46869  -0.46501  -0.39753  -0.38569
    759. 

  759.  Alpha  occ. eigenvalues --   -0.36513  -0.35610  -0.33481  -0.31020  -0.20888
    760. 

  760.  Alpha virt. eigenvalues --    0.00663   0.01259   0.02000   0.03831   0.04991
    761. 

  761.  Alpha virt. eigenvalues --    0.06851   0.07067   0.08750   0.09521   0.10558
    762. 

  762.  Alpha virt. eigenvalues --    0.12928   0.13992   0.15659   0.17018   0.17512
    763. 

  763.  Alpha virt. eigenvalues --    0.19078   0.19648   0.21186   0.22204   0.23203
    764. 

  764.  Alpha virt. eigenvalues --    0.23790   0.25353   0.26710   0.27096   0.28691
    765. 

  765.  Alpha virt. eigenvalues --    0.29237   0.30133   0.31480   0.34177   0.35350
    766. 

  766.  Alpha virt. eigenvalues --    0.37413   0.39302   0.43522   0.45289   0.52196
    767. 

  767.  Alpha virt. eigenvalues --    0.54434   0.55138   0.57815   0.61277   0.62374
    768. 

  768.  Alpha virt. eigenvalues --    0.65265   0.68041   0.71466   0.80296   0.91088
    769. 

  769.  Alpha virt. eigenvalues --    0.92642   0.94215   0.99930   1.02117   1.04309
    770. 

  770.  Alpha virt. eigenvalues --    1.06428   1.08270   1.10254   1.13201   1.14925
    771. 

  771.  Alpha virt. eigenvalues --    1.18545   1.19243   1.22859   1.26951   1.29746
    772. 

  772.  Alpha virt. eigenvalues --    1.33285   1.39461   1.41477   1.44313   1.46686
    773. 

  773.  Alpha virt. eigenvalues --    1.51620   1.54762   1.56094   1.58945   1.66497
    774. 

  774.  Alpha virt. eigenvalues --    1.68012   1.69880   1.75884   1.78139   2.03227
    775. 

  775.  Alpha virt. eigenvalues --    2.06733   2.07467   2.12326   2.17917   2.43331
    776. 

  776.  Alpha virt. eigenvalues --    2.47974   2.48747   2.49133   2.49830   2.52292
    777. 

  777.  Alpha virt. eigenvalues --    2.56375   2.80379   2.82277   2.85903   2.93897
    778. 

  778.  Alpha virt. eigenvalues --    2.97679   3.00938   3.07302   3.10171   3.12439
    779. 

  779.  Alpha virt. eigenvalues --    3.12803   3.14429   3.19415   3.38678   3.40517
    780. 

  780.  Alpha virt. eigenvalues --    3.79380   3.81604   3.83555   3.85194   4.04120
    781. 

  781.  Alpha virt. eigenvalues --    4.96519   4.98063   4.99264   5.02494   5.07665
    782. 

  782.  Alpha virt. eigenvalues --    5.11534   5.51247   5.53420   5.55970   5.84381
    783. 

  783.  Alpha virt. eigenvalues --   11.36127  11.50115  11.52765  23.96872  49.94053
    784. 

  784.  Alpha virt. eigenvalues --   49.94250  49.94800 141.30824
    785. 

  785.   Beta  occ. eigenvalues --  -66.16584 -19.15184 -19.15167 -19.14736 -10.23290
    786. 

  786.   Beta  occ. eigenvalues --   -5.33101  -3.67872  -3.67848  -3.67459  -1.04946
    787. 

  787.   Beta  occ. eigenvalues --   -1.02334  -1.01477  -0.70479  -0.57767  -0.53474
    788. 

  788.   Beta  occ. eigenvalues --   -0.50908  -0.46543  -0.46279  -0.39016  -0.38125
    789. 

  789.   Beta  occ. eigenvalues --   -0.35766  -0.34981  -0.32626  -0.30529
    790. 

  790.   Beta virt. eigenvalues --   -0.10215   0.01614   0.02056   0.03033   0.05332
    791. 

  791.   Beta virt. eigenvalues --    0.06890   0.07558   0.08686   0.09821   0.10992
    792. 

  792.   Beta virt. eigenvalues --    0.12394   0.14115   0.14555   0.15986   0.17563
    793. 

  793.   Beta virt. eigenvalues --    0.17997   0.19311   0.20261   0.21762   0.22646
    794. 

  794.   Beta virt. eigenvalues --    0.23907   0.24437   0.25900   0.27446   0.27878
    795. 

  795.   Beta virt. eigenvalues --    0.29378   0.29988   0.30610   0.31820   0.34877
    796. 

  796.   Beta virt. eigenvalues --    0.35933   0.38333   0.39770   0.43860   0.45826
    797. 

  797.   Beta virt. eigenvalues --    0.53078   0.54642   0.55901   0.58761   0.61662
    798. 

  798.   Beta virt. eigenvalues --    0.62708   0.66813   0.68979   0.72116   0.82899
    799. 

  799.   Beta virt. eigenvalues --    0.91590   0.93017   0.94919   1.00119   1.02616
    800. 

  800.   Beta virt. eigenvalues --    1.04937   1.07459   1.08603   1.10764   1.13591
    801. 

  801.   Beta virt. eigenvalues --    1.15338   1.18901   1.19954   1.24230   1.27758
    802. 

  802.   Beta virt. eigenvalues --    1.30587   1.33538   1.39601   1.41774   1.44411
    803. 

  803.   Beta virt. eigenvalues --    1.47016   1.51878   1.54799   1.56085   1.59255
    804. 

  804.   Beta virt. eigenvalues --    1.66598   1.68123   1.70010   1.76089   1.78196
    805. 

  805.   Beta virt. eigenvalues --    2.03265   2.06989   2.07709   2.12385   2.17986
    806. 

  806.   Beta virt. eigenvalues --    2.43370   2.48068   2.48828   2.49239   2.49998
    807. 

  807.   Beta virt. eigenvalues --    2.52440   2.56385   2.80471   2.82880   2.86559
    808. 

  808.   Beta virt. eigenvalues --    2.94512   2.98239   3.01125   3.07729   3.10591
    809. 

  809.   Beta virt. eigenvalues --    3.12741   3.13327   3.14814   3.19974   3.39188
    810. 

  810.   Beta virt. eigenvalues --    3.41083   3.79653   3.81662   3.83644   3.85490
    811. 

  811.   Beta virt. eigenvalues --    4.04381   4.97021   4.98549   4.99878   5.03385
    812. 

  812.   Beta virt. eigenvalues --    5.08138   5.12077   5.51566   5.53711   5.56328
    813. 

  813.   Beta virt. eigenvalues --    5.85166  11.37010  11.50430  11.53051  23.96870
    814. 

  814.   Beta virt. eigenvalues --   49.94260  49.94497  49.94983 141.31212
    815. 

  815.      Alpha Molecular Orbital Coefficients
    816. 

  816.                           20        21        22        23        24
    817. 

  817.                            O         O         O         O         O
    818. 

  818.      EIGENVALUES --    -0.38569  -0.36513  -0.35610  -0.33481  -0.31020
    819. 

  819.    1 1   Si 1S          0.00757  -0.00533   0.00418  -0.00437   0.00025
    820. 

  820.    2        2S          0.02081  -0.01461   0.01148  -0.01199   0.00068
    821. 

  821.    3        3S         -0.04762   0.03324  -0.02627   0.02731  -0.00160
    822. 

  822.    4        4S         -0.08082   0.05795  -0.04505   0.04791  -0.00259
    823. 

  823.    5        5S          0.15199  -0.11188   0.08646  -0.09781   0.01336
    824. 

  824.    6        6S          0.08111  -0.09130   0.09450  -0.03520  -0.05830
    825. 

  825.    7        7PX         0.00122  -0.00068  -0.00250  -0.00788  -0.00657
    826. 

  826.    8        7PY        -0.01737  -0.02571   0.01465  -0.01222  -0.00628
    827. 

  827.    9        7PZ         0.01086  -0.01542  -0.01949   0.01653  -0.00440
    828. 

  828.   10        8PX         0.00188  -0.00051  -0.00446  -0.01448  -0.01140
    829. 

  829.   11        8PY        -0.03116  -0.04626   0.02605  -0.02148  -0.01134
    830. 

  830.   12        8PZ         0.02016  -0.02698  -0.03496   0.03013  -0.00837
    831. 

  831.   13        9PX         0.00098  -0.00632   0.00561   0.02382   0.01203
    832. 

  832.   14        9PY         0.04171   0.06421  -0.03276   0.02479   0.01660
    833. 

  833.   15        9PZ        -0.03435   0.02919   0.04693  -0.04518   0.01638
    834. 

  834.   16       10PX        -0.02538   0.04224   0.00816   0.00738   0.04520
    835. 

  835.   17       10PY         0.05637   0.09132  -0.06878   0.07451   0.01880
    836. 

  836.   18       10PZ        -0.00366   0.09387   0.08183  -0.04133  -0.00672
    837. 

  837.   19       11PX        -0.02328   0.04402  -0.04517  -0.06338   0.02257
    838. 

  838.   20       11PY        -0.00896   0.00346   0.02107   0.08146  -0.00568
    839. 

  839.   21       11PZ         0.04447  -0.02847   0.02948   0.00857  -0.04898
    840. 

  840.   22       12S          0.00847   0.00512   0.03573   0.00355  -0.01751
    841. 

  841.   23       12PX        -0.00026   0.01251   0.01180   0.00545   0.00199
    842. 

  842.   24       12PY        -0.00376  -0.00186  -0.00874  -0.00378   0.00404
    843. 

  843.   25       12PZ         0.00560   0.02102   0.00726  -0.00602  -0.00639
    844. 

  844.   26       13D 0       -0.05300  -0.04611  -0.00388  -0.02543   0.03527
    845. 

  845.   27       13D+1       -0.00721   0.03184   0.05268   0.00954   0.04601
    846. 

  846.   28       13D-1        0.00569   0.01345  -0.02641   0.01546   0.02170
    847. 

  847.   29       13D+2        0.00589  -0.02930   0.03247   0.05230  -0.00896
    848. 

  848.   30       13D-2       -0.00419  -0.03611   0.00895  -0.00403  -0.01359
    849. 

  849.   31 2   O  1S          0.01440   0.00047   0.01378  -0.01705   0.00256
    850. 

  850.   32        2S          0.02360   0.00063   0.02257  -0.02790   0.00423
    851. 

  851.   33        2PX         0.04027   0.02532   0.04916  -0.02693   0.21642
    852. 

  852.   34        2PY        -0.04815   0.03300  -0.07689   0.14278   0.08379
    853. 

  853.   35        2PZ         0.05005   0.03502  -0.06671   0.09030  -0.05294
    854. 

  854.   36        3S         -0.07235   0.00072  -0.07003   0.08499  -0.01370
    855. 

  855.   37        3PX         0.05863   0.03799   0.07246  -0.03894   0.32021
    856. 

  856.   38        3PY        -0.06954   0.04973  -0.11310   0.21050   0.12397
    857. 

  857.   39        3PZ         0.07404   0.04997  -0.10290   0.13478  -0.07824
    858. 

  858.   40        4S         -0.10602  -0.03593  -0.08925   0.11675  -0.00453
    859. 

  859.   41        4PX         0.05599   0.02913   0.07155  -0.03993   0.32705
    860. 

  860.   42        4PY        -0.06510   0.04962  -0.11195   0.20934   0.12553
    861. 

  861.   43        4PZ         0.06329   0.05027  -0.07090   0.11168  -0.07402
    862. 

  862.   44        5S         -0.07316   0.00766  -0.04728   0.00348   0.04890
    863. 

  863.   45        5PX        -0.00756  -0.00587   0.04649   0.01595   0.07239
    864. 

  864.   46        5PY         0.03042   0.04479  -0.04929   0.01160   0.03322
    865. 

  865.   47        5PZ        -0.00770  -0.03837   0.02551   0.06141  -0.02412
    866. 

  866.   48        6D 0       -0.00239  -0.00125   0.00488  -0.00303   0.00127
    867. 

  867.   49        6D+1        0.00086  -0.00159  -0.00323   0.00006  -0.00919
    868. 

  868.   50        6D-1       -0.00324  -0.00449   0.00437  -0.00635  -0.00281
    869. 

  869.   51        6D+2       -0.00157  -0.00038  -0.00043   0.00359   0.00406
    870. 

  870.   52        6D-2       -0.00380  -0.00012  -0.00153   0.00407  -0.00403
    871. 

  871.   53 3   O  1S          0.01721  -0.01732   0.00556   0.00058   0.00038
    872. 

  872.   54        2S          0.02825  -0.02837   0.00914   0.00088   0.00058
    873. 

  873.   55        2PX        -0.07350   0.13844   0.07228  -0.02680  -0.00537
    874. 

  874.   56        2PY         0.11029  -0.09975   0.04607   0.04512  -0.02543
    875. 

  875.   57        2PZ         0.03996   0.11701   0.16837   0.10563  -0.10340
    876. 

  876.   58        3S         -0.08868   0.08714  -0.02873  -0.00179  -0.00190
    877. 

  877.   59        3PX        -0.10914   0.20486   0.10722  -0.03993  -0.00899
    878. 

  878.   60        3PY         0.16314  -0.14578   0.06687   0.06829  -0.03764
    879. 

  879.   61        3PZ         0.05950   0.17444   0.25075   0.15597  -0.15181
    880. 

  880.   62        4S         -0.09151   0.11099  -0.04125   0.00134  -0.00986
    881. 

  881.   63        4PX        -0.09419   0.18090   0.10154  -0.02754  -0.01152
    882. 

  882.   64        4PY         0.15579  -0.14223   0.06812   0.06816  -0.03409
    883. 

  883.   65        4PZ         0.04927   0.16625   0.23615   0.14844  -0.15376
    884. 

  884.   66        5S         -0.03383   0.00240   0.03772   0.05549  -0.00380
    885. 

  885.   67        5PX        -0.02576   0.04613   0.00087  -0.03264   0.00495
    886. 

  886.   68        5PY        -0.00935  -0.00636   0.00973  -0.01148  -0.00228
    887. 

  887.   69        5PZ         0.02053   0.02065   0.05455   0.04581  -0.01753
    888. 

  888.   70        6D 0       -0.00476   0.00776   0.00306  -0.00025  -0.00019
    889. 

  889.   71        6D+1       -0.00269  -0.00371  -0.00674  -0.00295   0.00234
    890. 

  890.   72        6D-1        0.00272   0.00538   0.00690   0.00523  -0.00434
    891. 

  891.   73        6D+2       -0.00305   0.00019  -0.00507  -0.00171   0.00204
    892. 

  892.   74        6D-2       -0.00656   0.00682   0.00292  -0.00294   0.00065
    893. 

  893.   75 4   O  1S          0.02999  -0.00322  -0.00490  -0.00095   0.00156
    894. 

  894.   76        2S          0.04915  -0.00530  -0.00802  -0.00162   0.00257
    895. 

  895.   77        2PX        -0.02738   0.12210  -0.08198  -0.11435  -0.04151
    896. 

  896.   78        2PY        -0.09366  -0.01356  -0.03409  -0.07074  -0.03225
    897. 

  897.   79        2PZ         0.19346   0.09741  -0.08045  -0.08367  -0.00558
    898. 

  898.   80        3S         -0.15194   0.01575   0.02452   0.00674  -0.00869
    899. 

  899.   81        3PX        -0.03869   0.18066  -0.12241  -0.16802  -0.06157
    900. 

  900.   82        3PY        -0.13971  -0.02059  -0.04988  -0.10591  -0.04762
    901. 

  901.   83        3PZ         0.28513   0.14667  -0.11793  -0.12422  -0.00826
    902. 

  902.   84        4S         -0.19321   0.04427   0.04333  -0.01096  -0.00101
    903. 

  903.   85        4PX        -0.04604   0.16235  -0.11225  -0.16768  -0.06377
    904. 

  904.   86        4PY        -0.11093  -0.00745  -0.05669  -0.09717  -0.04807
    905. 

  905.   87        4PZ         0.25766   0.13608  -0.11342  -0.12766  -0.00287
    906. 

  906.   88        5S         -0.08869   0.02639   0.00685  -0.05534   0.01318
    907. 

  907.   89        5PX         0.03040  -0.00641  -0.04176  -0.04776  -0.01551
    908. 

  908.   90        5PY        -0.03419   0.00959   0.00462  -0.00274  -0.01625
    909. 

  909.   91        5PZ        -0.00174   0.03377  -0.00493  -0.00918   0.00542
    910. 

  910.   92        6D 0        0.00845   0.00655  -0.00574  -0.00633  -0.00055
    911. 

  911.   93        6D+1       -0.00461   0.00693  -0.00276  -0.00421  -0.00174
    912. 

  912.   94        6D-1       -0.00871  -0.00456   0.00020  -0.00061  -0.00068
    913. 

  913.   95        6D+2       -0.00118  -0.00039  -0.00097  -0.00105  -0.00016
    914. 

  914.   96        6D-2       -0.00013  -0.00246   0.00330   0.00395   0.00059
    915. 

  915.   97 5   C  1S         -0.00406   0.00018  -0.00011   0.00396  -0.00126
    916. 

  916.   98        2S         -0.00666   0.00028  -0.00004   0.00635  -0.00201
    917. 

  917.   99        2PX        -0.02843  -0.03744  -0.04500   0.01102  -0.08447
    918. 

  918.  100        2PY         0.02970  -0.03015   0.05287  -0.08166  -0.03415
    919. 

  919.  101        2PZ        -0.03566  -0.02269   0.06601  -0.04803   0.01821
    920. 

  920.  102        3S          0.02039  -0.00285   0.00114  -0.02013   0.00650
    921. 

  921.  103        3PX        -0.04263  -0.05618  -0.06445   0.01373  -0.11773
    922. 

  922.  104        3PY         0…
    923.

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