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/compchem/src/test/resources/gau/como/CH2.g03

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

  2.  Input=./CH2.gau
    3. 

  3.  Output=./CH2.log
    4. 

  4.  Initial command:
    5. 

  5.  /opt//g03/l1.exe /scratch/Gau-7831.inp -scrdir=/scratch/
    6. 

  6.  Entering Link 1 = /opt//g03/l1.exe PID=      7848.
    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.                 30-Mar-2009 
    81. 

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

  82.  %NProcShared=2
    83. 

  83.  Will use up to    2 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 Mon Mar 30 16:48:32 2009, MaxMem=          0 cpu:       0.3
    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 = 1
    115. 

  115.  C                     1.06109   0.02277   5.08657 
    116. 

  116.  H                     1.35074   0.88396   5.70035 
    117. 

  117.  H                     1.55918  -0.02633   4.11098 
    118. 

  118.  
    119. 

  119.                     Isotopes and Nuclear Properties:
    120. 

  120.  (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
    121. 

  121.   in nuclear magnetons)
    122. 

  122. 

  123.   Atom         1           2           3
    124. 

  124.  IAtWgt=          12           1           1
    125. 

  125.  AtmWgt=  12.0000000   1.0078250   1.0078250
    126. 

  126.  NucSpn=           0           1           1
    127. 

  127.  AtZEff=   0.0000000   0.0000000   0.0000000
    128. 

  128.  NQMom=    0.0000000   0.0000000   0.0000000
    129. 

  129.  NMagM=    0.0000000   2.7928460   2.7928460
    130. 

  130.  Leave Link  101 at Mon Mar 30 16:48:32 2009, MaxMem=    6291456 cpu:       0.1
    131. 

  131.  (Enter /opt//g03/l103.exe)
    132. 

  132. 

  133.  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
    134. 

  134.  Berny optimization.
    135. 

  135.  Initialization pass.
    136. 

  136.                            ----------------------------
    137. 

  137.                            !    Initial Parameters    !
    138. 

  138.                            ! (Angstroms and Degrees)  !
    139. 

  139.  --------------------------                            --------------------------
    140. 

  140.  ! Name  Definition              Value          Derivative Info.                !
    141. 

  141.  --------------------------------------------------------------------------------
    142. 

  142.  ! R1    R(1,2)                  1.0965         estimate D2E/DX2                !
    143. 

  143.  ! R2    R(1,3)                  1.0965         estimate D2E/DX2                !
    144. 

  144.  ! A1    A(2,1,3)              114.4076         estimate D2E/DX2                !
    145. 

  145.  --------------------------------------------------------------------------------
    146. 

  146.  Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
    147. 

  147.  Number of steps in this run= 100 maximum allowed number of steps= 100.
    148. 

  148.  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
    149. 

  149. 

  150.  Leave Link  103 at Mon Mar 30 16:48:32 2009, MaxMem=    6291456 cpu:       0.0
    151. 

  151.  (Enter /opt//g03/l202.exe)
    152. 

  152.                           Input orientation:                          
    153. 

  153.  ---------------------------------------------------------------------
    154. 

  154.  Center     Atomic     Atomic              Coordinates (Angstroms)
    155. 

  155.  Number     Number      Type              X           Y           Z
    156. 

  156.  ---------------------------------------------------------------------
    157. 

  157.     1          6             0        1.061090    0.022770    5.086570
    158. 

  158.     2          1             0        1.350740    0.883960    5.700350
    159. 

  159.     3          1             0        1.559180   -0.026330    4.110980
    160. 

  160.  ---------------------------------------------------------------------
    161. 

  161.                     Distance matrix (angstroms):
    162. 

  162.                     1          2          3
    163. 

  163.      1  C    0.000000
    164. 

  164.      2  H    1.096481   0.000000
    165. 

  165.      3  H    1.096485   1.843413   0.000000
    166. 

  166.  Symmetry turned off by external request.
    167. 

  167.  Stoichiometry    CH2
    168. 

  168.  Framework group  CS[SG(CH2)]
    169. 

  169.  Deg. of freedom     3
    170. 

  170.  Full point group                 CS
    171. 

  171.  Rotational constants (GHZ):    830.2106271    295.1322558    217.7309146
    172. 

  172.  Leave Link  202 at Mon Mar 30 16:48:32 2009, MaxMem=    6291456 cpu:       0.1
    173. 

  173.  (Enter /opt//g03/l301.exe)
    174. 

  174.  Standard basis: 6-311+G(d,p) (5D, 7F)
    175. 

  175.  AO basis set in the form of general basis input:
    176. 

  176.       1 0
    177. 

  177.  S   6 1.00       0.000000000000
    178. 

  178.       0.4563240000D+04  0.1966650249D-02
    179. 

  179.       0.6820240000D+03  0.1523060193D-01
    180. 

  180.       0.1549730000D+03  0.7612690966D-01
    181. 

  181.       0.4445530000D+02  0.2608010331D+00
    182. 

  182.       0.1302900000D+02  0.6164620782D+00
    183. 

  183.       0.1827730000D+01  0.2210060280D+00
    184. 

  184.  SP   3 1.00       0.000000000000
    185. 

  185.       0.2096420000D+02  0.1146600807D+00  0.4024869267D-01
    186. 

  186.       0.4803310000D+01  0.9199996477D+00  0.2375939567D+00
    187. 

  187.       0.1459330000D+01 -0.3030682134D-02  0.8158538515D+00
    188. 

  188.  SP   1 1.00       0.000000000000
    189. 

  189.       0.4834560000D+00  0.1000000000D+01  0.1000000000D+01
    190. 

  190.  SP   1 1.00       0.000000000000
    191. 

  191.       0.1455850000D+00  0.1000000000D+01  0.1000000000D+01
    192. 

  192.  SP   1 1.00       0.000000000000
    193. 

  193.       0.4380000000D-01  0.1000000000D+01  0.1000000000D+01
    194. 

  194.  D   1 1.00       0.000000000000
    195. 

  195.       0.6260000000D+00  0.1000000000D+01
    196. 

  196.  ****
    197. 

  197.       2 0
    198. 

  198.  S   3 1.00       0.000000000000
    199. 

  199.       0.3386500000D+02  0.2549381454D-01
    200. 

  200.       0.5094790000D+01  0.1903731086D+00
    201. 

  201.       0.1158790000D+01  0.8521614860D+00
    202. 

  202.  S   1 1.00       0.000000000000
    203. 

  203.       0.3258400000D+00  0.1000000000D+01
    204. 

  204.  S   1 1.00       0.000000000000
    205. 

  205.       0.1027410000D+00  0.1000000000D+01
    206. 

  206.  P   1 1.00       0.000000000000
    207. 

  207.       0.7500000000D+00  0.1000000000D+01
    208. 

  208.  ****
    209. 

  209.       3 0
    210. 

  210.  S   3 1.00       0.000000000000
    211. 

  211.       0.3386500000D+02  0.2549381454D-01
    212. 

  212.       0.5094790000D+01  0.1903731086D+00
    213. 

  213.       0.1158790000D+01  0.8521614860D+00
    214. 

  214.  S   1 1.00       0.000000000000
    215. 

  215.       0.3258400000D+00  0.1000000000D+01
    216. 

  216.  S   1 1.00       0.000000000000
    217. 

  217.       0.1027410000D+00  0.1000000000D+01
    218. 

  218.  P   1 1.00       0.000000000000
    219. 

  219.       0.7500000000D+00  0.1000000000D+01
    220. 

  220.  ****
    221. 

  221. 

  222.  Integral buffers will be    131072 words long.
    223. 

  223.  Raffenetti 2 integral format.
    224. 

  224.  Two-electron integral symmetry is turned off.
    225. 

  225.     34 basis functions,    52 primitive gaussians,    35 cartesian basis functions
    226. 

  226.      4 alpha electrons        4 beta electrons
    227. 

  227.        nuclear repulsion energy         6.0784207159 Hartrees.
    228. 

  228.  IExCor=1614 DFT=T Ex=B97-1+HF Corr=B97-1 ExCW=0 ScaHFX=  0.210000
    229. 

  229.  ScaDFX=  1.000000  1.000000  1.000000  1.000000
    230. 

  230.  IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0
    231. 

  231.  NAtoms=    3 NActive=    3 NUniq=    3 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F
    232. 

  232.  Leave Link  301 at Mon Mar 30 16:48:32 2009, MaxMem=    6291456 cpu:       0.0
    233. 

  233.  (Enter /opt//g03/l302.exe)
    234. 

  234.  NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
    235. 

  235.          NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
    236. 

  236.  One-electron integrals computed using PRISM.
    237. 

  237.  NBasis=    34 RedAO= T  NBF=    34
    238. 

  238.  NBsUse=    34 1.00D-06 NBFU=    34
    239. 

  239.  Precomputing XC quadrature grid using
    240. 

  240.  IXCGrd= 2 IRadAn=           5 IRanWt=          -1 IRanGd=           0.
    241. 

  241.  NRdTot=     250 NPtTot=       67328 NUsed=       69091 NTot=       69123
    242. 

  242.  NSgBfM=    35    35    35    35.
    243. 

  243.  Leave Link  302 at Mon Mar 30 16:48:32 2009, MaxMem=    6291456 cpu:       0.2
    244. 

  244.  (Enter /opt//g03/l303.exe)
    245. 

  245.  DipDrv:  MaxL=1.
    246. 

  246.  Leave Link  303 at Mon Mar 30 16:48:32 2009, MaxMem=    6291456 cpu:       0.0
    247. 

  247.  (Enter /opt//g03/l401.exe)
    248. 

  248.  SCF N**3 symmetry information disabled.
    249. 

  249.  Harris functional with IExCor= 1614 diagonalized for initial guess.
    250. 

  250.  ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
    251. 

  251.  HarFok:  IExCor=1614 AccDes= 0.00D+00 IRadAn=         5 IDoV=1
    252. 

  252.  ScaDFX=  1.000000  1.000000  1.000000  1.000000
    253. 

  253.  Harris En= -37.9513611795653    
    254. 

  254.  <S**2> of initial guess= 1.0000
    255. 

  255.  Leave Link  401 at Mon Mar 30 16:48:33 2009, MaxMem=    6291456 cpu:       0.6
    256. 

  256.  (Enter /opt//g03/l502.exe)
    257. 

  257.  UHF open shell SCF:
    258. 

  258.  Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
    259. 

  259.  Requested convergence on MAX density matrix=1.00D-06.
    260. 

  260.  Requested convergence on             energy=1.00D-06.
    261. 

  261.  No special actions if energy rises.
    262. 

  262.  Using DIIS extrapolation, IDIIS=  1040.
    263. 

  263.  Two-electron integral symmetry not used.
    264. 

  264.         69090 words used for storage of precomputed grid.
    265. 

  265.  Keep R1 and R2 integrals in memory in canonical form, NReq=     2169531.
    266. 

  266.  IEnd=     90859 IEndB=     90859 NGot=   6291456 MDV=   5820954
    267. 

  267.  LenX=   5820954
    268. 

  268.  Symmetry not used in FoFDir.
    269. 

  269.  MinBra= 0 MaxBra= 2 Meth= 1.
    270. 

  270.  IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
    271. 

  271. 

  272.  Cycle   1  Pass 1  IDiag  1:
    273. 

  273.  E= -39.1069744975117    
    274. 

  274.  DIIS: error= 8.93D-02 at cycle   1 NSaved=   1.
    275. 

  275.  NSaved= 1 IEnMin= 1 EnMin= -39.1069744975117     IErMin= 1 ErrMin= 8.93D-02
    276. 

  276.  ErrMax= 8.93D-02 EMaxC= 1.00D-01 BMatC= 2.66D-01 BMatP= 2.66D-01
    277. 

  277.  IDIUse=3 WtCom= 1.07D-01 WtEn= 8.93D-01
    278. 

  278.  Coeff-Com:  0.100D+01
    279. 

  279.  Coeff-En:   0.100D+01
    280. 

  280.  Coeff:      0.100D+01
    281. 

  281.  Gap=     0.139 Goal=   None    Shift=    0.000
    282. 

  282.  Gap=     0.139 Goal=   None    Shift=    0.000
    283. 

  283.  GapD=    0.139 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
    284. 

  284.  Damping current iteration by 5.00D-01
    285. 

  285.  RMSDP=5.03D-03 MaxDP=3.08D-02              OVMax= 2.16D-01
    286. 

  286. 

  287.  Cycle   2  Pass 1  IDiag  1:
    288. 

  288.  E= -39.1192269777911     Delta-E=       -0.012252480279 Rises=F Damp=T
    289. 

  289.  DIIS: error= 4.09D-02 at cycle   2 NSaved=   2.
    290. 

  290.  NSaved= 2 IEnMin= 2 EnMin= -39.1192269777911     IErMin= 2 ErrMin= 4.09D-02
    291. 

  291.  ErrMax= 4.09D-02 EMaxC= 1.00D-01 BMatC= 5.72D-02 BMatP= 2.66D-01
    292. 

  292.  IDIUse=3 WtCom= 5.91D-01 WtEn= 4.09D-01
    293. 

  293.  Coeff-Com: -0.809D+00 0.181D+01
    294. 

  294.  Coeff-En:   0.000D+00 0.100D+01
    295. 

  295.  Coeff:     -0.478D+00 0.148D+01
    296. 

  296.  Gap=     0.152 Goal=   None    Shift=    0.000
    297. 

  297.  Gap=     0.152 Goal=   None    Shift=    0.000
    298. 

  298.  RMSDP=3.08D-03 MaxDP=2.24D-02 DE=-1.23D-02 OVMax= 3.72D-02
    299. 

  299. 

  300.  Cycle   3  Pass 1  IDiag  1:
    301. 

  301.  E= -39.1341329761970     Delta-E=       -0.014905998406 Rises=F Damp=F
    302. 

  302.  DIIS: error= 2.66D-03 at cycle   3 NSaved=   3.
    303. 

  303.  NSaved= 3 IEnMin= 3 EnMin= -39.1341329761970     IErMin= 3 ErrMin= 2.66D-03
    304. 

  304.  ErrMax= 2.66D-03 EMaxC= 1.00D-01 BMatC= 8.09D-04 BMatP= 5.72D-02
    305. 

  305.  IDIUse=3 WtCom= 9.73D-01 WtEn= 2.66D-02
    306. 

  306.  Coeff-Com: -0.128D+00 0.285D+00 0.843D+00
    307. 

  307.  Coeff-En:   0.000D+00 0.000D+00 0.100D+01
    308. 

  308.  Coeff:     -0.124D+00 0.277D+00 0.847D+00
    309. 

  309.  Gap=     0.153 Goal=   None    Shift=    0.000
    310. 

  310.  Gap=     0.153 Goal=   None    Shift=    0.000
    311. 

  311.  RMSDP=6.85D-04 MaxDP=7.71D-03 DE=-1.49D-02 OVMax= 2.92D-02
    312. 

  312. 

  313.  Cycle   4  Pass 1  IDiag  1:
    314. 

  314.  E= -39.1347438306295     Delta-E=       -0.000610854433 Rises=F Damp=F
    315. 

  315.  DIIS: error= 1.23D-03 at cycle   4 NSaved=   4.
    316. 

  316.  NSaved= 4 IEnMin= 4 EnMin= -39.1347438306295     IErMin= 4 ErrMin= 1.23D-03
    317. 

  317.  ErrMax= 1.23D-03 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 8.09D-04
    318. 

  318.  IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02
    319. 

  319.  Coeff-Com:  0.111D+00-0.232D+00 0.145D+00 0.976D+00
    320. 

  320.  Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
    321. 

  321.  Coeff:      0.110D+00-0.229D+00 0.143D+00 0.976D+00
    322. 

  322.  Gap=     0.151 Goal=   None    Shift=    0.000
    323. 

  323.  Gap=     0.151 Goal=   None    Shift=    0.000
    324. 

  324.  RMSDP=4.57D-04 MaxDP=4.19D-03 DE=-6.11D-04 OVMax= 2.01D-02
    325. 

  325. 

  326.  Cycle   5  Pass 1  IDiag  1:
    327. 

  327.  E= -39.1349435301274     Delta-E=       -0.000199699498 Rises=F Damp=F
    328. 

  328.  DIIS: error= 4.51D-04 at cycle   5 NSaved=   5.
    329. 

  329.  NSaved= 5 IEnMin= 5 EnMin= -39.1349435301274     IErMin= 5 ErrMin= 4.51D-04
    330. 

  330.  ErrMax= 4.51D-04 EMaxC= 1.00D-01 BMatC= 2.63D-05 BMatP= 1.69D-04
    331. 

  331.  IDIUse=3 WtCom= 9.95D-01 WtEn= 4.51D-03
    332. 

  332.  Coeff-Com:  0.347D-01-0.749D-01-0.131D+00 0.839D-01 0.109D+01
    333. 

  333.  Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
    334. 

  334.  Coeff:      0.346D-01-0.746D-01-0.131D+00 0.835D-01 0.109D+01
    335. 

  335.  Gap=     0.150 Goal=   None    Shift=    0.000
    336. 

  336.  Gap=     0.150 Goal=   None    Shift=    0.000
    337. 

  337.  RMSDP=2.40D-04 MaxDP=1.63D-03 DE=-2.00D-04 OVMax= 1.13D-02
    338. 

  338. 

  339.  Cycle   6  Pass 1  IDiag  1:
    340. 

  340.  E= -39.1349849046046     Delta-E=       -0.000041374477 Rises=F Damp=F
    341. 

  341.  DIIS: error= 1.37D-04 at cycle   6 NSaved=   6.
    342. 

  342.  NSaved= 6 IEnMin= 6 EnMin= -39.1349849046046     IErMin= 6 ErrMin= 1.37D-04
    343. 

  343.  ErrMax= 1.37D-04 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 2.63D-05
    344. 

  344.  IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03
    345. 

  345.  Coeff-Com: -0.179D-01 0.383D-01 0.307D-02-0.102D+00-0.250D+00 0.133D+01
    346. 

  346.  Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
    347. 

  347.  Coeff:     -0.178D-01 0.383D-01 0.307D-02-0.102D+00-0.249D+00 0.133D+01
    348. 

  348.  Gap=     0.149 Goal=   None    Shift=    0.000
    349. 

  349.  Gap=     0.149 Goal=   None    Shift=    0.000
    350. 

  350.  RMSDP=8.96D-05 MaxDP=6.96D-04 DE=-4.14D-05 OVMax= 4.19D-03
    351. 

  351. 

  352.  Cycle   7  Pass 1  IDiag  1:
    353. 

  353.  E= -39.1349884349795     Delta-E=       -0.000003530375 Rises=F Damp=F
    354. 

  354.  DIIS: error= 2.23D-05 at cycle   7 NSaved=   7.
    355. 

  355.  NSaved= 7 IEnMin= 7 EnMin= -39.1349884349795     IErMin= 7 ErrMin= 2.23D-05
    356. 

  356.  ErrMax= 2.23D-05 EMaxC= 1.00D-01 BMatC= 5.04D-08 BMatP= 1.23D-06
    357. 

  357.  IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
    358. 

  358.  Coeff-Com:  0.137D-02-0.282D-02 0.489D-02 0.615D-02-0.440D-01-0.138D-01
    359. 

  359.  Coeff-Com:  0.105D+01
    360. 

  360.  Coeff:      0.137D-02-0.282D-02 0.489D-02 0.615D-02-0.440D-01-0.138D-01
    361. 

  361.  Coeff:      0.105D+01
    362. 

  362.  Gap=     0.149 Goal=   None    Shift=    0.000
    363. 

  363.  Gap=     0.149 Goal=   None    Shift=    0.000
    364. 

  364.  RMSDP=9.34D-06 MaxDP=7.41D-05 DE=-3.53D-06 OVMax= 4.15D-04
    365. 

  365. 

  366.  Cycle   8  Pass 1  IDiag  1:
    367. 

  367.  E= -39.1349884839048     Delta-E=       -0.000000048925 Rises=F Damp=F
    368. 

  368.  DIIS: error= 4.02D-06 at cycle   8 NSaved=   8.
    369. 

  369.  NSaved= 8 IEnMin= 8 EnMin= -39.1349884839048     IErMin= 8 ErrMin= 4.02D-06
    370. 

  370.  ErrMax= 4.02D-06 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 5.04D-08
    371. 

  371.  IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
    372. 

  372.  Coeff-Com:  0.391D-03-0.839D-03-0.460D-03 0.393D-02 0.131D-01-0.382D-01
    373. 

  373.  Coeff-Com: -0.285D+00 0.131D+01
    374. 

  374.  Coeff:      0.391D-03-0.839D-03-0.460D-03 0.393D-02 0.131D-01-0.382D-01
    375. 

  375.  Coeff:     -0.285D+00 0.131D+01
    376. 

  376.  Gap=     0.149 Goal=   None    Shift=    0.000
    377. 

  377.  Gap=     0.149 Goal=   None    Shift=    0.000
    378. 

  378.  RMSDP=1.29D-06 MaxDP=1.00D-05 DE=-4.89D-08 OVMax= 4.07D-05
    379. 

  379. 

  380.  Cycle   9  Pass 1  IDiag  1:
    381. 

  381.  E= -39.1349884854908     Delta-E=       -0.000000001586 Rises=F Damp=F
    382. 

  382.  DIIS: error= 4.26D-07 at cycle   9 NSaved=   9.
    383. 

  383.  NSaved= 9 IEnMin= 9 EnMin= -39.1349884854908     IErMin= 9 ErrMin= 4.26D-07
    384. 

  384.  ErrMax= 4.26D-07 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.62D-09
    385. 

  385.  IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
    386. 

  386.  Coeff-Com: -0.109D-05 0.180D-05 0.985D-06-0.275D-03-0.122D-02 0.230D-02
    387. 

  387.  Coeff-Com:  0.224D-01-0.143D+00 0.112D+01
    388. 

  388.  Coeff:     -0.109D-05 0.180D-05 0.985D-06-0.275D-03-0.122D-02 0.230D-02
    389. 

  389.  Coeff:      0.224D-01-0.143D+00 0.112D+01
    390. 

  390.  Gap=     0.149 Goal=   None    Shift=    0.000
    391. 

  391.  Gap=     0.149 Goal=   None    Shift=    0.000
    392. 

  392.  RMSDP=2.89D-07 MaxDP=1.76D-06 DE=-1.59D-09 OVMax= 1.39D-05
    393. 

  393. 

  394.  Cycle  10  Pass 1  IDiag  1:
    395. 

  395.  E= -39.1349884855242     Delta-E=       -0.000000000033 Rises=F Damp=F
    396. 

  396.  DIIS: error= 1.50D-08 at cycle  10 NSaved=  10.
    397. 

  397.  NSaved=10 IEnMin=10 EnMin= -39.1349884855242     IErMin=10 ErrMin= 1.50D-08
    398. 

  398.  ErrMax= 1.50D-08 EMaxC= 1.00D-01 BMatC= 3.97D-14 BMatP= 1.74D-11
    399. 

  399.  IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
    400. 

  400.  Coeff-Com: -0.355D-05 0.770D-05 0.845D-05-0.122D-04-0.701D-04 0.117D-03
    401. 

  401.  Coeff-Com:  0.871D-03-0.343D-02-0.294D-01 0.103D+01
    402. 

  402.  Coeff:     -0.355D-05 0.770D-05 0.845D-05-0.122D-04-0.701D-04 0.117D-03
    403. 

  403.  Coeff:      0.871D-03-0.343D-02-0.294D-01 0.103D+01
    404. 

  404.  Gap=     0.149 Goal=   None    Shift=    0.000
    405. 

  405.  Gap=     0.149 Goal=   None    Shift=    0.000
    406. 

  406.  RMSDP=8.42D-09 MaxDP=7.40D-08 DE=-3.34D-11 OVMax= 3.62D-07
    407. 

  407. 

  408.  SCF Done:  E(UB97-1+HF-B97-1) =  -39.1349884855     A.U. after   10 cycles
    409. 

  409.              Convg  =    0.8423D-08             -V/T =  2.0034
    410. 

  410.              S**2   =   0.6779
    411. 

  411.  KE= 3.900211712185D+01 PE=-1.027590043310D+02 EE= 1.854347800775D+01
    412. 

  412.  Annihilation of the first spin contaminant:
    413. 

  413.  S**2 before annihilation     0.6779,   after     0.0051
    414. 

  414.  Leave Link  502 at Mon Mar 30 16:48:37 2009, MaxMem=    6291456 cpu:       7.2
    415. 

  415.  (Enter /opt//g03/l601.exe)
    416. 

  416.  Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0.
    417. 

  417. 

  418.  **********************************************************************
    419. 

  419. 

  420.             Population analysis using the SCF density.
    421. 

  421. 

  422.  **********************************************************************
    423. 

  423. 

  424.  Alpha  occ. eigenvalues --  -10.23578  -0.66435  -0.42959  -0.26331
    425. 

  425.  Alpha virt. eigenvalues --   -0.11429   0.02880   0.07053   0.07901   0.10949
    426. 

  426.  Alpha virt. eigenvalues --    0.15866   0.16301   0.42387   0.43785   0.55215
    427. 

  427.  Alpha virt. eigenvalues --    0.58715   0.59304   0.69068   1.03682   1.10926
    428. 

  428.  Alpha virt. eigenvalues --    1.18294   1.42847   1.50776   1.65378   1.79778
    429. 

  429.  Alpha virt. eigenvalues --    1.90975   2.06380   2.37132   2.44226   2.46241
    430. 

  430.  Alpha virt. eigenvalues --    2.59916   2.72629   2.95419   3.67092  23.74799
    431. 

  431.   Beta  occ. eigenvalues --  -10.23578  -0.66435  -0.42959  -0.26331
    432. 

  432.   Beta virt. eigenvalues --   -0.11429   0.02880   0.07053   0.07901   0.10950
    433. 

  433.   Beta virt. eigenvalues --    0.15866   0.16301   0.42387   0.43785   0.55215
    434. 

  434.   Beta virt. eigenvalues --    0.58715   0.59304   0.69068   1.03682   1.10926
    435. 

  435.   Beta virt. eigenvalues --    1.18294   1.42847   1.50776   1.65378   1.79778
    436. 

  436.   Beta virt. eigenvalues --    1.90975   2.06380   2.37132   2.44226   2.46241
    437. 

  437.   Beta virt. eigenvalues --    2.59916   2.72629   2.95419   3.67092  23.74799
    438. 

  438.      Alpha Molecular Orbital Coefficients
    439. 

  439.                            1         2         3         4         5
    440. 

  440.                            O         O         O         O         V
    441. 

  441.      EIGENVALUES --   -10.23578  -0.66435  -0.42959  -0.26331  -0.11429
    442. 

  442.    1 1   C  1S          0.56411  -0.10858   0.00000   0.04284   0.02229
    443. 

  443.    2        2S          0.46303  -0.17074   0.00000   0.07007   0.03476
    444. 

  444.    3        2PX         0.00057   0.04554  -0.02350   0.04490   0.22036
    445. 

  445.    4        2PY         0.00060   0.03522   0.10261   0.21363  -0.05005
    446. 

  446.    5        2PZ        -0.00027  -0.01420   0.17916  -0.11647   0.05757
    447. 

  447.    6        3S          0.01491   0.46381   0.00000  -0.20791  -0.08604
    448. 

  448.    7        3PX         0.00187   0.07005  -0.03366   0.05284   0.31630
    449. 

  449.    8        3PY         0.00157   0.04415   0.14700   0.33144  -0.08858
    450. 

  450.    9        3PZ        -0.00065  -0.01610   0.25666  -0.18290   0.09221
    451. 

  451.   10        4S         -0.00492   0.32944   0.00000  -0.32726  -0.20651
    452. 

  452.   11        4PX        -0.00015   0.02864  -0.01805   0.04937   0.42968
    453. 

  453.   12        4PY         0.00002   0.02452   0.07882   0.30044  -0.11343
    454. 

  454.   13        4PZ        -0.00003  -0.01028   0.13762  -0.16560   0.12132
    455. 

  455.   14        5S         -0.00094   0.01130   0.00000  -0.04260  -0.04272
    456. 

  456.   15        5PX        -0.00052   0.00357  -0.00030   0.01218   0.15487
    457. 

  457.   16        5PY        -0.00060   0.00302   0.00129   0.04950  -0.02782
    458. 

  458.   17        5PZ         0.00028  -0.00126   0.00225  -0.02675   0.03624
    459. 

  459.   18        6D 0        0.00110   0.00756  -0.01096  -0.00241  -0.01075
    460. 

  460.   19        6D+1       -0.00072  -0.00435   0.02374  -0.01192   0.00394
    461. 

  461.   20        6D-1        0.00108  -0.00010   0.01267   0.00322   0.00397
    462. 

  462.   21        6D+2       -0.00084  -0.01407  -0.01234   0.00151   0.02326
    463. 

  463.   22        6D-2        0.00046   0.00125   0.01098   0.02134   0.00231
    464. 

  464.   23 2   H  1S          0.00012   0.11292   0.15125   0.06103   0.02760
    465. 

  465.   24        2S         -0.00378   0.13826   0.22747   0.10638   0.05744
    466. 

  466.   25        3S          0.00298   0.00304   0.09687   0.07039   0.03742
    467. 

  467.   26        4PX         0.00064  -0.00422  -0.00985   0.00079   0.02197
    468. 

  468.   27        4PY         0.00182  -0.01350  -0.01098   0.00973  -0.01238
    469. 

  469.   28        4PZ         0.00132  -0.01361  -0.00418  -0.01767   0.00026
    470. 

  470.   29 3   H  1S          0.00012   0.11292  -0.15125   0.06103   0.02760
    471. 

  471.   30        2S         -0.00378   0.13826  -0.22747   0.10638   0.05744
    472. 

  472.   31        3S          0.00298   0.00304  -0.09687   0.07039   0.03742
    473. 

  473.   32        4PX         0.00109  -0.00827   0.01164  -0.00159   0.02008
    474. 

  474.   33        4PY        -0.00012   0.00420   0.00317   0.02012  -0.00411
    475. 

  475.   34        4PZ        -0.00206   0.01730  -0.00947   0.00048   0.01470
    476. 

  476.                            6         7         8         9
    477. 

  477.                            V         V         V         V
    478. 

  478.      EIGENVALUES --     0.02880   0.07053   0.07901   0.10949
    479. 

  479.    1 1   C  1S          0.04013   0.00000  -0.01620  -0.02070
    480. 

  480.    2        2S          0.06566   0.00000  -0.02610  -0.03247
    481. 

  481.    3        2PX        -0.03633   0.01020   0.00548  -0.12085
    482. 

  482.    4        2PY        -0.03369  -0.04455  -0.08914   0.02117
    483. 

  483.    5        2PZ         0.01453  -0.07779   0.05177  -0.02797
    484. 

  484.    6        3S         -0.18713   0.00000   0.06352   0.07014
    485. 

  485.    7        3PX        -0.07750   0.01560   0.01373  -0.14350
    486. 

  486.    8        3PY        -0.07502  -0.06812  -0.09737   0.03306
    487. 

  487.    9        3PZ         0.03280  -0.11895   0.05756  -0.03775
    488. 

  488.   10        4S         -0.70028  -0.00001   0.38462   0.53216
    489. 

  489.   11        4PX        -0.07999   0.03424   0.02777  -0.40408
    490. 

  490.   12        4PY        -0.06626  -0.14956  -0.32607   0.11493
    491. 

  491.   13        4PZ         0.02746  -0.26116   0.19038  -0.11880
    492. 

  492.   14        5S          1.55662   0.00001  -0.22373  -0.03441
    493. 

  493.   15        5PX         0.32663  -0.14492   0.08731   1.19890
    494. 

  494.   16        5PY         0.29315   0.63295   1.03901   0.01574
    495. 

  495.   17        5PZ        -0.12507   1.10521  -0.58358   0.14820
    496. 

  496.   18        6D 0       -0.00679   0.01020  -0.00006   0.00437
    497. 

  497.   19        6D+1        0.00607  -0.01705   0.00467  -0.00079
    498. 

  498.   20        6D-1       -0.00664  -0.01063  -0.00050  -0.00473
    499. 

  499.   21        6D+2        0.00602   0.01016   0.00185  -0.01262
    500. 

  500.   22        6D-2       -0.00548  -0.00749  -0.00751  -0.00264
    501. 

  501.   23 2   H  1S         -0.01028  -0.02996  -0.01778  -0.02322
    502. 

  502.   24        2S          0.10434   0.04598  -0.01518  -0.03751
    503. 

  503.   25        3S         -0.20888  -0.22267  -0.17177  -0.33126
    504. 

  504.   26        4PX         0.00155   0.00045   0.00286  -0.00027
    505. 

  505.   27        4PY         0.00624   0.00477   0.00569   0.00472
    506. 

  506.   28        4PZ         0.00564   0.00656   0.00001   0.00008
    507. 

  507.   29 3   H  1S         -0.01028   0.02996  -0.01778  -0.02322
    508. 

  508.   30        2S          0.10435  -0.04598  -0.01518  -0.03751
    509. 

  509.   31        3S         -0.20888   0.22268  -0.17177  -0.33123
    510. 

  510.   32        4PX         0.00331  -0.00225   0.00343   0.00028
    511. 

  511.   33        4PY        -0.00143   0.00309   0.00322   0.00232
    512. 

  512.   34        4PZ        -0.00776   0.00717  -0.00430  -0.00411
    513. 

  513.      Beta Molecular Orbital Coefficients.
    514. 

  514.                            1         2         3         4         5
    515. 

  515.                            O         O         O         O         V
    516. 

  516.      EIGENVALUES --   -10.23578  -0.66435  -0.42959  -0.26331  -0.11429
    517. 

  517.    1 1   C  1S          0.56411  -0.10858   0.00000   0.04284   0.02229
    518. 

  518.    2        2S          0.46303  -0.17074   0.00000   0.07007   0.03476
    519. 

  519.    3        2PX         0.00058   0.03219  -0.02350   0.23537  -0.09518
    520. 

  520.    4        2PY         0.00059   0.04491   0.10261   0.07530   0.17911
    521. 

  521.    5        2PZ        -0.00026  -0.02150   0.17916  -0.01226  -0.11506
    522. 

  522.    6        3S          0.01491   0.46381   0.00000  -0.20791  -0.08604
    523. 

  523.    7        3PX         0.00146   0.03811  -0.03366   0.36808  -0.15566
    524. 

  524.    8        3PY         0.00186   0.06735   0.14700   0.10249   0.25419
    525. 

  525.    9        3PZ        -0.00088  -0.03358   0.25666  -0.01043  -0.16600
    526. 

  526.   10        4S         -0.00492   0.32944   0.00000  -0.32726  -0.20651
    527. 

  527.   11        4PX         0.00005   0.02294  -0.01805   0.33340  -0.20360
    528. 

  528.   12        4PY        -0.00013   0.02866   0.07882   0.09416   0.34650
    529. 

  529.   13        4PZ         0.00008  -0.01341   0.13762  -0.01020  -0.22516
    530. 

  530.   14        5S         -0.00094   0.01130   0.00000  -0.04260  -0.04271
    531. 

  531.   15        5PX        -0.00059   0.00282  -0.00030   0.05423  -0.05850
    532. 

  532.   16        5PY        -0.00055   0.00356   0.00129   0.01897   0.12715
    533. 

  533.   17        5PZ         0.00024  -0.00167   0.00225  -0.00375  -0.08049
    534. 

  534.   18        6D 0        0.00091   0.00170  -0.01886   0.00011  -0.00027
    535. 

  535.   19        6D+1       -0.00068  -0.00316   0.01601  -0.01243   0.00182
    536. 

  536.   20        6D-1        0.00146   0.01200   0.01611  -0.00198  -0.01763
    537. 

  537.   21        6D+2       -0.00008   0.00950  -0.01471  -0.00863  -0.01882
    538. 

  538.   22        6D-2        0.00059   0.00536   0.00542   0.01957  -0.00502
    539. 

  539.   23 2   H  1S          0.00012   0.11292   0.15125   0.06103   0.02760
    540. 

  540.   24        2S         -0.00378   0.13826   0.22747   0.10638   0.05744
    541. 

  541.   25        3S          0.00298   0.00304   0.09687   0.07039   0.03742
    542. 

  542.   26        4PX         0.00060  -0.00218  -0.00530   0.01824  -0.01208
    543. 

  543.   27        4PY         0.00185  -0.01498  -0.01429  -0.00295   0.01235
    544. 

  544.   28        4PZ         0.00129  -0.01250  -0.00169  -0.00813  -0.01837
    545. 

  545.   29 3   H  1S          0.00012   0.11292  -0.15125   0.06103   0.02760
    546. 

  546.   30        2S         -0.00378   0.13826  -0.22747   0.10638   0.05744
    547. 

  547.   31        3S          0.00298   0.00304  -0.09687   0.07039   0.03741
    548. 

  548.   32        4PX         0.00104  -0.00623   0.00709   0.01586  -0.01397
    549. 

  549.   33        4PY        -0.00008   0.00272   0.00648   0.00745   0.02062
    550. 

  550.   34        4PZ        -0.00209   0.01841  -0.01196   0.01002  -0.00393
    551. 

  551.                            6         7         8         9
    552. 

  552.                            V         V         V         V
    553. 

  553.      EIGENVALUES --     0.02880   0.07053   0.07901   0.10950
    554. 

  554.    1 1   C  1S          0.04013   0.00000  -0.01620  -0.02070
    555. 

  555.    2        2S          0.06566   0.00000  -0.02610  -0.03247
    556. 

  556.    3        2PX        -0.03204   0.01020  -0.10241   0.04506
    557. 

  557.    4        2PY        -0.03680  -0.04455  -0.01079  -0.09931
    558. 

  558.    5        2PZ         0.01688  -0.07779  -0.00725   0.06278
    559. 

  559.    6        3S         -0.18713   0.00000   0.06352   0.07015
    560. 

  560.    7        3PX        -0.07195   0.01560  -0.11320   0.06252
    561. 

  561.    8        3PY        -0.07906  -0.06813  -0.00519  -0.11655
    562. 

  562.    9        3PZ         0.03584  -0.11895  -0.01187   0.07495
    563. 

  563.   10        4S         -0.70029   0.00001   0.38462   0.53229
    564. 

  564.   11        4PX        -0.06155   0.03424  -0.37593   0.20092
    565. 

  565.   12        4PY        -0.07967  -0.14956  -0.03289  -0.32437
    566. 

  566.   13        4PZ         0.03756  -0.26115  -0.03045   0.21211
    567. 

  567.   14        5S          1.55660   0.00000  -0.22374  -0.03428
    568. 

  568.   15        5PX         0.27701  -0.14491   1.16742  -0.18997
    569. 

  569.   16        5PY         0.32919   0.63298   0.25458   1.02441
    570. 

  570.   17        5PZ        -0.15220   1.10520   0.00726  -0.61162
    571. 

  571.   18        6D 0       -0.00545   0.01319   0.00014  -0.00173
    572. 

  572.   19        6D+1        0.00580  -0.01412   0.00463   0.00044
    573. 

  573.   20        6D-1       -0.00940  -0.01194  -0.00090   0.00783
    574. 

  574.   21        6D+2        0.00065   0.01106   0.00106   0.01188
    575. 

  575.   22        6D-2       -0.00642  -0.00538  -0.00764   0.00162
    576. 

  576.   23 2   H  1S         -0.01028  -0.02996  -0.01778  -0.02322
    577. 

  577.   24        2S          0.10434   0.04598  -0.01518  -0.03752
    578. 

  578.   25        3S         -0.20887  -0.22269  -0.17177  -0.33138
    579. 

  579.   26        4PX         0.00144  -0.00018   0.00425   0.00373
    580. 

  580.   27        4PY         0.00632   0.00523   0.00469   0.00181
    581. 

  581.   28        4PZ         0.00557   0.00622   0.00077   0.00227
    582. 

  582.   29 3   H  1S         -0.01028   0.02996  -0.01779  -0.02322
    583. 

  583.   30        2S          0.10434  -0.04598  -0.01518  -0.03751
    584. 

  584.   31        3S         -0.20886   0.22267  -0.17177  -0.33142
    585. 

  585.   32        4PX         0.00319  -0.00162   0.00481   0.00428
    586. 

  586.   33        4PY        -0.00135   0.00263   0.00222  -0.00059
    587. 

  587.   34        4PZ        -0.00782   0.00752  -0.00354  -0.00192
    588. 

  588.      ALPHA DENSITY MATRIX.
    589. 

  589.                            1         2         3         4         5
    590. 

  590.    1 1   C  1S          0.33184
    591. 

  591.    2        2S          0.28274   0.24845
    592. 

  592.    3        2PX        -0.00270  -0.00436   0.00464
    593. 

  593.    4        2PY         0.00567   0.00923   0.00878   0.05741
    594. 

  594.    5        2PZ        -0.00360  -0.00586  -0.01009  -0.00700   0.04586
    595. 

  595.    6        3S         -0.05085  -0.08685   0.01179  -0.02807   0.01762
    596. 

  596.    7        3PX        -0.00429  -0.00739   0.00635   0.01030  -0.01318
    597. 

  597.    8        3PY         0.01029   0.01641   0.01344   0.08744  -0.01289
    598. 

  598.    9        3PZ        -0.00645  -0.01037  -0.01498  -0.01330   0.06751
    599. 

  599.   10        4S         -0.05256  -0.08146   0.00031  -0.05831   0.03344
    600. 

  600.   11        4PX        -0.00108  -0.00150   0.00394   0.00970  -0.00939
    601. 

  601.   12        4PY         0.01022   0.01687   0.01275   0.07313  -0.02122
    602. 

  602.   13        4PZ        -0.00600  -0.00986  -0.01114  -0.02162   0.04409
    603. 

  603.   14        5S         -0.00358  -0.00535  -0.00140  -0.00870   0.00480
    604. 

  604.   15        5PX        -0.00016   0.00000   0.00072   0.00270  -0.00152
    605. 

  605.   16        5PY         0.00145   0.00267   0.00233   0.01081  -0.00558
    606. 

  606.   17        5PZ        -0.00085  -0.00153  -0.00131  -0.00553   0.00354
    607. 

  607.   18        6D 0       -0.00031  -0.00095   0.00049  -0.00137  -0.00179
    608. 

  608.   19        6D+1       -0.00044  -0.00042  -0.00129  -0.00026   0.00570
    609. 

  609.   20        6D-1        0.00076   0.00074  -0.00016   0.00199   0.00190
    610. 

  610.   21        6D+2        0.00112   0.00212  -0.00028  -0.00144  -0.00219
    611. 

  611.   22        6D-2        0.00104   0.00149   0.00076   0.00573  -0.00054
    612. 

  612.   23 2   H  1S         -0.00958  -0.01495   0.00433   0.03253   0.01839
    613. 

  613.   24        2S         -0.01259  -0.01790   0.00573   0.05093   0.02640
    614. 

  614.   25        3S          0.00437   0.00579   0.00102   0.02509   0.00911
    615. 

  615.   26        4PX         0.00085   0.00107   0.00008  -0.00099  -0.00180
    616. 

  616.   27        4PY         0.00291   0.00383   0.00008   0.00048  -0.00291
    617. 

  617.   28        4PZ         0.00146   0.00169  -0.00131  -0.00468   0.00150
    618. 

  618.   29 3   H  1S         -0.00958  -0.01495   0.01144   0.00149  -0.03581
    619. 

  619.   30        2S         -0.01259  -0.01790   0.01641   0.00425  -0.05510
    620. 

  620.   31        3S          0.00437   0.00579   0.00558   0.00521  -0.02560
    621. 

  621.   32        4PX         0.00144   0.00180  -0.00072   0.00056   0.00239
    622. 

  622.   33        4PY         0.00034   0.00064   0.00102   0.00477  -0.00184
    623. 

  623.   34        4PZ        -0.00302  -0.00388   0.00103  -0.00026  -0.00200
    624. 

  624.                            6         7         8         9        10
    625. 

  625.    6        3S          0.25857
    626. 

  626.    7        3PX         0.02153   0.00884
    627. 

  627.    8        3PY        -0.04841   0.01566   0.13341
    628. 

  628.    9        3PZ         0.03055  -0.01943  -0.02360   0.09958
    629. 

  629.   10        4S          0.22077   0.00578  -0.09393   0.05455   0.21566
    630. 

  630.   11        4PX         0.00302   0.00522   0.01497  -0.01412  -0.00672
    631. 

  631.   12        4PY        -0.05109   0.01494   0.11225  -0.03511  -0.09025
    632. 

  632.   13        4PZ         0.02966  -0.01410  -0.03511   0.06577   0.05081
    633. 

  633.   14        5S          0.01408  -0.00146  -0.01362   0.00761   0.01767
    634. 

  634.   15        5PX        -0.00089   0.00090   0.00415  -0.00236  -0.00281
    635. 

  635.   16        5PY        -0.00890   0.00278   0.01673  -0.00877  -0.01520
    636. 

  636.   17        5PZ         0.00498  -0.00158  -0.00859   0.00549   0.00834
    637. 

  637.   18        6D 0        0.00403   0.00077  -0.00208  -0.00250   0.00328
    638. 

  638.   19        6D+1        0.00045  -0.00174  -0.00065   0.00834   0.00247
    639. 

  639.   20        6D-1       -0.00070  -0.00026   0.00293   0.00266  -0.00109
    640. 

  640.   21        6D+2       -0.00685  -0.00049  -0.00194  -0.00322  -0.00513
    641. 

  641.   22        6D-2       -0.00385   0.00085   0.00874  -0.00110  -0.00657
    642. 

  642.   23 2   H  1S          0.03969   0.00604   0.04744   0.02584   0.01723
    643. 

  643.   24        2S          0.04195   0.00764   0.07479   0.03670   0.01075
    644. 

  644.   25        3S         -0.01318   0.00068   0.03771   0.01194  -0.02205
    645. 

  645.   26        4PX        -0.00211   0.00008  -0.00137  -0.00261  -0.00165
    646. 

  646.   27        4PY        -0.00826  -0.00006   0.00102  -0.00438  -0.00764
    647. 

  647.   28        4PZ        -0.00262  -0.00174  -0.00707   0.00238   0.00129
    648. 

  648.   29 3   H  1S          0.03969   0.01623   0.00298  -0.05180   0.01723
    649. 

  649.   30        2S          0.04195   0.02296   0.00792  -0.08006   0.01075
    650. 

  650.   31        3S         -0.01318   0.00720   0.00923  -0.03779  -0.02205
    651. 

  651.   32        4PX        -0.00349  -0.00105   0.00082   0.00341  -0.00221
    652. 

  652.   33        4PY        -0.00224   0.00125   0.00732  -0.00293  -0.00520
    653. 

  653.   34        4PZ         0.00789   0.00155  -0.00047  -0.00279   0.00555
    654. 

  654.                           11        12        13        14        15
    655. 

  655.   11        4PX         0.00358
    656. 

  656.   12        4PY         0.01411   0.09708
    657. 

  657.   13        4PZ        -0.01095  -0.03916   0.04647
    658. 

  658.   14        5S         -0.00178  -0.01252   0.00694   0.00194
    659. 

  659.   15        5PX         0.00071   0.00372  -0.00209  -0.00048   0.00016
    660. 

  660.   16        5PY         0.00251   0.01505  -0.00805  -0.00207   0.00061
    661. 

  661.   17        5PZ        -0.00140  -0.00789   0.00475   0.00113  -0.00033
    662. 

  662.   18        6D 0        0.00030  -0.00140  -0.00119   0.00019   0.00000
    663. 

  663.   19        6D+1       -0.00114  -0.00182   0.00529   0.00046  -0.00017
    664. 

  664.   20        6D-1       -0.00007   0.00197   0.00121  -0.00014   0.00003
    665. 

  665.   21        6D+2       -0.00011  -0.00086  -0.00180  -0.00022  -0.00003
    666. 

  666.   22        6D-2        0.00089   0.00731  -0.00203  -0.00090   0.00026
    667. 

  667.   23 2   H  1S          0.00352   0.03302   0.00955  -0.00132   0.00110
    668. 

  668.   24        2S          0.00511   0.05328   0.01227  -0.00297   0.00172
    669. 

  669.   25        3S          0.00181   0.02886   0.00164  -0.00297   0.00084
    670. 

  670.   26        4PX         0.00010  -0.00064  -0.00144  -0.00008   0.00000
    671. 

  671.   27        4PY         0.00029   0.00173  -0.00298  -0.00057   0.00007
    672. 

  672.   28        4PZ        -0.00119  -0.00597   0.00249   0.00060  -0.00026
    673. 

  673.   29 3   H  1S          0.00898   0.00918  -0.03208  -0.00132   0.00119
    674. 

  674.   30        2S          0.01332   0.01742  -0.05034  -0.00297   0.00186
    675. 

  675.   31        3S          0.00531   0.01359  -0.02502  -0.00297   0.00090
    676. 

  676.   32        4PX        -0.00053   0.00024   0.00195  -0.00003  -0.00005
    677. 

  677.   33        4PY         0.00106   0.00640  -0.00294  -0.00081   0.00026
    678. 

  678.   34        4PZ         0.00069  -0.00018  -0.00156   0.00018   0.00007
    679. 

  679.                           16        17        18        19        20
    680. 

  680.   16        5PY         0.00246
    681. 

  681.   17        5PZ        -0.00133   0.00072
    682. 

  682.   18        6D 0       -0.00011   0.00003   0.00018
    683. 

  683.   19        6D+1       -0.00057   0.00038  -0.00027   0.00073
    684. 

  684.   20        6D-1        0.00017  -0.00006  -0.00015   0.00026   0.00017
    685. 

  685.   21        6D+2        0.00002  -0.00005   0.00002  -0.00025  -0.00015
    686. 

  686.   22        6D-2        0.00107  -0.00055  -0.00016   0.00000   0.00021
    687. 

  687.   23 2   H  1S          0.00356  -0.00143  -0.00095   0.00237   0.00210
    688. 

  688.   24        2S          0.00598  -0.00251  -0.00171   0.00353   0.00321
    689. 

  689.   25        3S          0.00362  -0.00167  -0.00121   0.00145   0.00146
    690. 

  690.   26        4PX         0.00001  -0.00004   0.00007  -0.00023  -0.00012
    691. 

  691.   27        4PY         0.00043  -0.00027   0.00000  -0.00032  -0.00010
    692. 

  692.   28        4PZ        -0.00092   0.00048  -0.00001   0.00017  -0.00011
    693. 

  693.   29 3   H  1S          0.00317  -0.00212   0.00237  -0.00481  -0.00173
    694. 

  694.   30        2S          0.00539  -0.00353   0.00328  -0.00727  -0.00256
    695. 

  695.   31        3S          0.00337  -0.00210   0.00092  -0.00315  -0.00100
    696. 

  696.   32        4PX        -0.00009   0.00008  -0.00019   0.00033   0.00014
    697. 

  697.   33        4PY         0.00101  -0.00054  -0.00005  -0.00018   0.00010
    698. 

  698.   34        4PZ         0.00006  -0.00006   0.00023  -0.00030  -0.00012
    699. 

  699.                           21        22        23        24        25
    700. 

  700.   21        6D+2        0.00035
    701. 

  701.   22        6D-2       -0.00012   0.00058
    702. 

  702.   23 2   H  1S         -0.00336   0.00310   0.03935
    703. 

  703.   24        2S         -0.00459   0.00494   0.05651   0.08219
    704. 

  704.   25        3S         -0.00113   0.00257   0.01929   0.02993   0.01436
    705. 

  705.   26        4PX         0.00018  -0.00010  -0.00192  -0.00274  -0.00091
    706. 

  706.   27        4PY         0.00034   0.00007  -0.00259  -0.00334  -0.00042
    707. 

  707.   28        4PZ         0.00022  -0.00044  -0.00325  -0.00472  -0.00169
    708. 

  708.   29 3   H  1S          0.00037  -0.00022  -0.00640  -0.01230  -0.01001
    709. 

  709.   30        2S          0.00102  -0.00006  -0.01230  -0.02130  -0.01414
    710. 

  710.   31        3S          0.00126   0.00044  -0.01001  -0.01414  -0.00441
    711. 

  711.   32        4PX        -0.00003   0.00008   0.00073   0.00133   0.00099
    712. 

  712.   33        4PY        -0.00007   0.00047   0.00218   0.00344   0.00174
    713. 

  713.   34        4PZ        -0.00012  -0.00007   0.00055   0.00030  -0.00084
    714. 

  714.                           26        27        28        29        30
    715. 

  715.   26        4PX         0.00012
    716. 

  716.   27        4PY         0.00017   0.00040
    717. 

  717.   28        4PZ         0.00009   0.00006   0.00052
    718. 

  718.   29 3   H  1S          0.00106   0.00073  -0.00198   0.03935
    719. 

  719.   30        2S          0.00174   0.00166  -0.00282   0.05651   0.08219
    720. 

  720.   31        3S          0.00100   0.00171  -0.00088   0.01929   0.02993
    721. 

  721.   32        4PX        -0.00008  -0.00003   0.00009  -0.00279  -0.00396
    722. 

  722.   33        4PY        -0.00003   0.00010  -0.00043   0.00122   0.00200
    723. 

  723.   34        4PZ         0.00002  -0.00013  -0.00021   0.00341   0.00460
    724. 

  724.                           31        32        33        34
    725. 

  725.   31        3S          0.01436
    726. 

  726.   32        4PX        -0.00126   0.00021
    727. 

  727.   33        4PY         0.00112  -0.00003   0.00043
    728. 

  728.   34        4PZ         0.00100  -0.00026   0.00005   0.00039
    729. 

  729.      BETA DENSITY MATRIX.
    730. 

  730.                            1         2         3         4         5
    731. 

  731.    1 1   C  1S          0.33184
    732. 

  732.    2        2S          0.28274   0.24845
    733. 

  733.    3        2PX         0.00692   0.01127   0.05699
    734. 

  734.    4        2PY        -0.00132  -0.00212   0.01676   0.01822
    735. 

  735.    5        2PZ         0.00166   0.00269  -0.00779   0.01649   0.03271
    736. 

  736.    6        3S         -0.05085  -0.08685  -0.03400   0.00518  -0.00743
    737. 

  737.    7        3PX         0.01245   0.01996   0.08865   0.02597  -0.01136
    738. 

  738.    8        3PY        -0.00187  -0.00346   0.02284   0.02583   0.02363
    739. 

  739.    9        3PZ         0.00270   0.00460  -0.00957   0.02404   0.04683
    740. 

  740.   10        4S         -0.05256  -0.08146  -0.06643  -0.00985  -0.00307
    741. 

  741.   11        4PX         0.01182   0.01947   0.07963   0.02428  -0.00781
    742. 

  742.   12        4PY         0.00085   0.00164   0.02123   0.01646   0.01235
    743. 

  743.   13        4PZ         0.00106   0.00161  -0.00607   0.01275   0.02507
    744. 

  744.   14        5S         -0.00358  -0.00535  -0.00966  -0.00270   0.00028
    745. 

  745.   15        5PX         0.00168   0.00304   0.01286   0.00418  -0.00078
    746. 

  746.   16        5PY         0.00012   0.00047   0.00455   0.00172  -0.00008
    747. 

  747.   17        5PZ         0.00015   0.00013  -0.00099  -0.00013   0.00048
    748. 

  748.   18        6D 0        0.00033   0.00014   0.00052  -0.00185  -0.00342
    749. 

  749.   19        6D+1       -0.00057  -0.00064  -0.00340   0.00056   0.00309
    750. 

  750.   20        6D-1       -0.00056  -0.00151  -0.00046   0.00204   0.00265
    751. 

  751.   21        6D+2       -0.00145  -0.00226  -0.00138  -0.00173  -0.00273
    752. 

  752.   22        6D-2        0.00059   0.00073   0.00465   0.00227   0.00062
    753. 

  753.   23 2   H  1S         -0.00958  -0.01495   0.01445   0.02519   0.02392
    754. 

  754.   24        2S         -0.01259  -0.01790   0.02414   0.03756   0.03648
    755. 

  755.   25        3S          0.00437   0.00579   0.01439   0.01538   0.01643
    756. 

  756.   26        4PX         0.00136   0.00193   0.00435   0.00073  -0.00113
    757. 

  757.   27        4PY         0.00255   0.00321  -0.00084  -0.00236  -0.00220
    758. 

  758.   28        4PZ         0.00174   0.00216  -0.00227  -0.00135   0.00007
    759. 

  759.   29 3   H  1S         -0.00958  -0.01495   0.02155  -0.00585  -0.03027
    760. 

  760.   30        2S         -0.01259  -0.01790   0.03483  -0.00912  -0.04503
    761. 

  761.   31        3S          0.00437   0.00579   0.01894  -0.00450  -0.01828
    762. 

  762.   32        4PX         0.00194   0.00266   0.00337   0.00164   0.00121
    763. 

  763.   33        4PY        -0.00002   0.00002   0.00169   0.00135   0.00101
    764. 

  764.   34        4PZ        -0.00275  -0.00341   0.00323   0.00035  -0.00266
    765. 

  765.                            6         7         8         9        10
    766. 

  766.    6        3S          0.25857
    767. 

  767.    7        3PX        -0.05883   0.13807
    768. 

  768.    8        3PY         0.00996   0.03535   0.03665
    769. 

  769.    9        3PZ        -0.01342  -0.01376   0.03440   0.06711
    770. 

  770.   10        4S          0.22077  -0.10791  -0.01136  -0.00764   0.21566
    771. 

  771.   11        4PX        -0.05868   0.12420   0.03306  -0.00888  -0.10155
    772. 

  772.   12        4PY        -0.00629   0.03310   0.02317   0.01829  -0.02137
    773. 

  773.   13        4PZ        -0.00410  -0.00890   0.01828   0.03588  -0.00108
    774. 

  774.   14        5S          0.01408  -0.01525  -0.00361   0.00007   0.01767
    775. 

  775.   15        5PX        -0.00998   0.02008   0.00570  -0.00074  -0.01682
    776. 

  776.   16        5PY        -0.00230   0.00707   0.00237   0.00001  -0.00503
    777. 

  777.   17        5PZ         0.00001  -0.00152  -0.00017   0.00067   0.00068
    778. 

  778.   18        6D 0        0.00078   0.00074  -0.00265  -0.00490   0.00052
    779. 

  779.   19        6D+1        0.00111  -0.00524   0.00086   0.00434   0.00303
    780. 

  780.   20        6D-1        0.00600  -0.00081   0.00298   0.00375   0.00459
    781. 

  781.   21        6D+2        0.00620  -0.00232  -0.00241  -0.00400   0.00595
    782. 

  782.   22        6D-2       -0.00158   0.00723   0.00316   0.00101  -0.00464
    783. 

  783.   23 2   H  1S          0.03969   0.02167   0.03609   0.03439   0.01723
    784. 

  784.   24        2S          0.04195   0.03676   0.05365   0.05263   0.01075
    785. 

  785.   25        3S         -0.01318   0.02277   0.02166   0.02402  -0.02205
    786. 

  786.   26        4PX        -0.00480   0.00681   0.00095  -0.00148  -0.00669
    787. 

  787.   27        4PY        -0.00631  -0.00117  -0.00341  -0.00314  -0.00398
    788. 

  788.   28        4PZ        -0.00409  -0.00341  -0.00192   0.00007  -0.00146
    789. 

  789.   29 3   H  1S          0.03969   0.03186  -0.00837  -0.04325   0.01723
    790. 

  790.   30        2S          0.04195   0.05208  -0.01323  -0.06413   0.01075
    791. 

  791.   31        3S         -0.01318   0.02929  -0.00681  -0.02570  -0.02205
    792. 

  792.   32        4PX        -0.00617   0.00536   0.00225   0.00186  -0.00725
    793. 

  793.   33        4PY        -0.00029   0.00263   0.00190   0.00149  -0.00154
    794. 

  794.   34        4PZ         0.00642   0.00479   0.00051  -0.00379   0.00280
    795. 

  795.                           11        12        13        14        15
    796. 

  796.   11        4PX         0.11201
    797. 

  797.   12        4PY         0.03063   0.01590
    798. 

  798.   13        4PZ        -0.00619   0.00950   0.01922
    799. 

  799.   14        5S         -0.01394  -0.00369   0.00028   0.00194
    800. 

  800.   15        5PX         0.01815   0.00516  -0.00063  -0.00228   0.00295
    801. 

  801.   16        5PY         0.00638   0.00199  -0.00006  -0.00077   0.00104
    802. 

  802.   17        5PZ        -0.00133  -0.00022   0.00037   0.00014  -0.00021
    803. 

  803.   18        6D 0        0.00042  -0.00143  -0.00262   0.00001   0.00002
    804. 

  804.   19        6D+1       -0.00451   0.00000   0.00237   0.00049  -0.00069
    805. 

  805.   20        6D-1       -0.00068   0.00143   0.00208   0.00022  -0.00008
    806. 

  806.   21        6D+2       -0.00239  -0.00170  -0.00206   0.00047  -0.00044
    807. 

  807.   22        6D-2        0.00655   0.00242   0.00047  -0.00077   0.00107
    808. 

  808.   23 2   H  1S          0.02021   0.02090   0.01868  -0.00132   0.00358
    809. 

  809.   24        2S          0.03453   0.03191   0.02837  -0.00297   0.00609
    810. 

  810.   25        3S          0.02179   0.01435   0.01257  -0.00297   0.00380
    811. 

  811.   26        4PX         0.00613   0.00124  -0.00089  -0.00080   0.00098
    812. 

  812.   27        4PY        -0.00107  -0.00183  -0.00174  -0.00005  -0.00020
    813. 

  813.   28        4PZ        -0.00297  -0.00126   0.00002   0.00020  -0.00048
    814. 

  814.   29 3   H  1S          0.02567  -0.00294  -0.02295  -0.00132   0.00367
    815. 

  815.   30        2S          0.04274  -0.00395  -0.03424  -0.00297   0.00623
    816. 

  816.   31        3S          0.02529  -0.00092  -0.01409  -0.00297   0.00385
    817. 

  817.   32        4PX         0.00502   0.00187   0.00090  -0.00075   0.00084
    818. 

  818.   33        4PY         0.00243   0.00129   0.00078  -0.00029   0.00041
    819. 

  819.   34        4PZ         0.00398   0.00053  -0.00199  -0.00022   0.00060
    820. 

  820.                           16        17        18        19        20
    821. 

  821.   16        5PY         0.00037
    822. 

  822.   17        5PZ        -0.00007   0.00002
    823. 

  823.   18        6D 0       -0.00002  -0.00005   0.00036
    824. 

  824.   19        6D+1       -0.00023   0.00009  -0.00031   0.00042
    825. 

  825.   20        6D-1        0.00003   0.00002  -0.00028   0.00024   0.00041
    826. 

  826.   21        6D+2       -0.00015  -0.00002   0.00029  -0.00016  -0.00011
    827. 

  827.   22        6D-2        0.00040  -0.00007  -0.00009  -0.00017   0.00011
    828. 

  828.   23 2   H  1S          0.00175  -0.00008  -0.00265   0.00130   0.00367
    829. 

  829.   24        2S          0.00281  -0.00012  -0.00405   0.00188   0.00511
    830. 

  830.   25        3S          0.00147  -0.00005  -0.00181   0.00066   0.00146
    831. 

  831.   26        4PX         0.00033  -0.00008   0.00010  -0.00031  -0.00015
    832. 

  832.   27        4PY        -0.00013   0.00000   0.00025  -0.00015  -0.00040
    833. 

  833.   28        4PZ        -0.00020   0.00005   0.00001   0.00011  -0.00016
    834. 

  834.   29 3   H  1S          0.00136  -0.00076   0.00305  -0.00354  -0.00120
    835. 

  835.   30        2S          0.00222  -0.00114   0.00453  -0.00540  -0.00222
    836. 

  836.   31        3S          0.00122  -0.00049   0.00184  -0.00244  -0.00166
    837. 

  837.   32        4PX         0.00029  -0.00003  -0.00014  -0.00006   0.00001
    838. 

  838.   33        4PY         0.00016  -0.00002  -0.00012   0.00000   0.00012
    839. 

  839.   34        4PZ         0.00024  -0.00010   0.00026  -0.00037   0.00001
    840. 

  840.                           21        22        23        24        25
    841. 

  841.   21        6D+2        0.00038
    842. 

  842.   22        6D-2       -0.00020   0.00044
    843. 

  843.   23 2   H  1S         -0.00168   0.00262   0.03935
    844. 

  844.   24        2S         -0.00295   0.00405   0.05651   0.08219
    845. 

  845.   25        3S         -0.00200   0.00192   0.01929   0.02993   0.01436
    846. 

  846.   26        4PX        -0.00010   0.00032   0.00007   0.00043   0.00077
    847. 

  847.   27        4PY         0.00009  -0.00021  -0.00403  -0.00564  -0.00163
    848. 

  848.   28        4PZ        -0.00002  -0.00023  -0.00216  -0.00298  -0.00077
    849. 

  849.   29 3   H  1S          0.00277   0.00098  -0.00640  -0.01230  -0.01001
    850. 

  850.   30        2S          0.00374   0.00159  -0.01230  -0.02130  -0.01414
    851. 

  851.   31        3S          0.00085   0.00087  -0.01001  -0.01414  -0.00441
    852. 

  852.   32        4PX        -0.00030   0.00032   0.00134   0.00243   0.00179
    853. 

  853.   33        4PY        -0.00013   0.00020   0.00174   0.00264   0.00116
    854. 

  854.   34        4PZ         0.00026   0.00023   0.00088   0.00090  -0.00040
    855. 

  855.                           26        27        28        29        30
    856. 

  856.   26        4PX         0.00037
    857. 

  857.   27        4PY         0.00006   0.00044
    858. 

  858.   28        4PZ        -0.00011   0.00024   0.00023
    859. 

  859.   29 3   H  1S          0.00167   0.00029  -0.00165   0.03935
    860. 

  860.   30        2S          0.00284   0.00086  -0.00221   0.05651   0.08219
    861. 

  861.   31        3S          0.00179   0.00114  -0.00044   0.01929   0.02993
    862. 

  862.   32        4PX         0.00027  -0.00005  -0.00006  -0.00081  -0.00079
    863. 

  863.   33        4PY         0.00010  -0.00016  -0.00011  -0.00022  -0.00030
    864. 

  864.   34        4PZ         0.00020  -0.00014  -0.00029   0.00450   0.00634
    865. 

  865.                           31        32        33        34
    866. 

  866.   31        3S          0.01436
    867. 

  867.   32        4PX         0.00041   0.00034
    868. 

  868.   33        4PY        -0.00010   0.00015   0.00010
    869. 

  869.   34        4PZ         0.00191  -0.00004   0.00005   0.00059
    870. 

  870.     Full Mulliken population analysis:
    871. 

  871.                            1         2         3         4         5
    872. 

  872.    1 1   C  1S          0.66369
    873. 

  873.    2        2S          0.49674   0.49691
    874. 

  874.    3        2PX         0.00000   0.00000   0.06163
    875. 

  875.    4        2PY         0.00000   0.00000   0.00000   0.07562
    876. 

  876.    5        2PZ         0.00000   0.00000   0.00000   0.00000   0.07857
    877. 

  877.    6        3S         -0.03348  -0.07275   0.00000   0.00000   0.00000
    878. 

  878.    7        3PX         0.00000   0.00000   0.05977   0.00000   0.00000
    879. 

  879.    8        3PY         0.00000   0.00000   0.00000   0.07126   …
    880.

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