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/compchem/src/test/resources/gau/jmol/phenol-without-para-H.g98.out

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  1.  Entering Gaussian System, Link 0=g98

    2. 

  2.  Input=phen-ph_np.com

    3. 

  3.  Output=phen-ph_np.log

    4. 

  4.  Initial command:

    5. 

  5.  /usr/local/chpc//g98/l1.exe /scratch/chmsan/Gau-301133.inp -scrdir=/scratch/chmsan/

    6. 

  6.  Entering Link 1 = /usr/local/chpc//g98/l1.exe PID=    300915.

    7. 

  7.   

    8. 

  8.  Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.

    9. 

  9.                   All Rights Reserved.

    10. 

  10.   

    11. 

  11.  This is part of the Gaussian(R) 98 program.  It is based on

    12. 

  12.  the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),

    13. 

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

    14. 

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

    15. 

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

    16. 

  16.  the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon

    17. 

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

    18. 

  18.  Carnegie Mellon University). Gaussian is a federally registered

    19. 

  19.  trademark of Gaussian, Inc.

    20. 

  20.   

    21. 

  21.  This software contains proprietary and confidential information,

    22. 

  22.  including trade secrets, belonging to Gaussian, Inc.

    23. 

  23.   

    24. 

  24.  This software is provided under written license and may be

    25. 

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

    26. 

  26.  written license.

    27. 

  27.   

    28. 

  28.  The following legend is applicable only to US Government

    29. 

  29.  contracts under DFARS:

    30. 

  30.   

    31. 

  31.                     RESTRICTED RIGHTS LEGEND

    32. 

  32.   

    33. 

  33.  Use, duplication or disclosure by the US Government is subject

    34. 

  34.  to restrictions as set forth in subparagraph (c)(1)(ii) of the

    35. 

  35.  Rights in Technical Data and Computer Software clause at DFARS

    36. 

  36.  252.227-7013.

    37. 

  37.   

    38. 

  38.  Gaussian, Inc.

    39. 

  39.  Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

    40. 

  40.   

    41. 

  41.  The following legend is applicable only to US Government

    42. 

  42.  contracts under FAR:

    43. 

  43.   

    44. 

  44.                     RESTRICTED RIGHTS LEGEND

    45. 

  45.   

    46. 

  46.  Use, reproduction and disclosure by the US Government is subject

    47. 

  47.  to restrictions as set forth in subparagraph (c) of the

    48. 

  48.  Commercial Computer Software - Restricted Rights clause at FAR

    49. 

  49.  52.227-19.

    50. 

  50.   

    51. 

  51.  Gaussian, Inc.

    52. 

  52.  Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

    53. 

  53.   

    54. 

  54.   

    55. 

  55.  ---------------------------------------------------------------

    56. 

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

    57. 

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

    58. 

  58.  assistance to any competitor of Gaussian, Inc.  The licensee

    59. 

  59.  of this program is prohibited from giving any competitor of

    60. 

  60.  Gaussian, Inc. access to this program.  By using this program,

    61. 

  61.  the user acknowledges that Gaussian, Inc. is engaged in the

    62. 

  62.  business of creating and licensing software in the field of

    63. 

  63.  computational chemistry and represents and warrants to the

    64. 

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

    65. 

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

    66. 

  66.  ---------------------------------------------------------------

    67. 

  67.   

    68. 

  68. 

    69. 

  69.  Cite this work as:

    70. 

  70.  Gaussian 98, Revision A.3,

    71. 

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

    72. 

  72.  M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., 

    73. 

  73.  R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, 

    74. 

  74.  A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, 

    75. 

  75.  V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, 

    76. 

  76.  S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, 

    77. 

  77.  K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, 

    78. 

  78.  J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, 

    79. 

  79.  A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, 

    80. 

  80.  D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, 

    81. 

  81.  C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, 

    82. 

  82.  M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, 

    83. 

  83.  E. S. Replogle, and J. A. Pople, 

    84. 

  84.  Gaussian, Inc., Pittsburgh PA, 1998.

    85. 

  85. 

    86. 

  86.  **************************************

    87. 

  87.  Gaussian 98:  SGI-G98RevA.3 2-Sep-1998

    88. 

  88.               22-Mar-1999 

    89. 

  89.  **************************************

    90. 

  90.  %chk=phen-ph

    91. 

  91.  %nproc=8

    92. 

  92.  Will use up to    8 processors via shared memory.

    93. 

  93.  -----------------------------------

    94. 

  94.  #T TEST MP2/6-31g* opt FREQ=noraman

    95. 

  95.  -----------------------------------

    96. 

  96.  -----------------------------

    97. 

  97.  phenol minus para H NONPLANAR

    98. 

  98.  -----------------------------

    99. 

  99.  Symbolic Z-matrix:

    100. 

  100.  Charge =  0 Multiplicity = 2

    101. 

  101.  c                     0.        0.85295   0.05 

    102. 

  102.  c                     1.19952   0.17512  -0.005 

    103. 

  103.  c                    -1.1876    0.1653    0.05 

    104. 

  104.  o                     0.06605   2.21912  -0.05 

    105. 

  105.  c                     1.20961  -1.19135   0.05 

    106. 

  106.  c                    -1.18487  -1.2115   -0.05 

    107. 

  107.  h                    -0.84031   2.5735    0.05 

    108. 

  108.  h                     2.12219   0.74814  -0.05 

    109. 

  109.  h                    -2.13257   0.70689   0.05 

    110. 

  110.  c                     0.01216  -1.83858  -0.05 

    111. 

  111.  h                     2.15126  -1.73247   0.05 

    112. 

  112.  h                    -2.12192  -1.76062  -0.05 

    113. 

  113. 

    114. 

  114.  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

    115. 

  115.  Initialization pass.

    116. 

  116.                          ----------------------------

    117. 

  117.                          !    Initial Parameters    !

    118. 

  118.                          ! (Angstroms and Degrees)  !

    119. 

  119.  ------------------------                            -------------------------

    120. 

  120.  ! Name  Definition              Value          Derivative Info.             !

    121. 

  121.  -----------------------------------------------------------------------------

    122. 

  122.  ! R1    R(1,2)                  1.3789         estimate D2E/DX2             !

    123. 

  123.  ! R2    R(1,3)                  1.3723         estimate D2E/DX2             !

    124. 

  124.  ! R3    R(1,4)                  1.3714         estimate D2E/DX2             !

    125. 

  125.  ! R4    R(2,5)                  1.3676         estimate D2E/DX2             !

    126. 

  126.  ! R5    R(2,8)                  1.0871         estimate D2E/DX2             !

    127. 

  127.  ! R6    R(3,6)                  1.3804         estimate D2E/DX2             !

    128. 

  128.  ! R7    R(3,9)                  1.0892         estimate D2E/DX2             !

    129. 

  129.  ! R8    R(4,7)                  0.9783         estimate D2E/DX2             !

    130. 

  130.  ! R9    R(5,10)                 1.3648         estimate D2E/DX2             !

    131. 

  131.  ! R10   R(5,11)                 1.0861         estimate D2E/DX2             !

    132. 

  132.  ! R11   R(6,10)                 1.3513         estimate D2E/DX2             !

    133. 

  133.  ! R12   R(6,12)                 1.0861         estimate D2E/DX2             !

    134. 

  134.  ! A1    A(2,1,3)              120.4313         estimate D2E/DX2             !

    135. 

  135.  ! A2    A(2,1,4)              116.4162         estimate D2E/DX2             !

    136. 

  136.  ! A3    A(3,1,4)              122.7415         estimate D2E/DX2             !

    137. 

  137.  ! A4    A(1,2,5)              119.7344         estimate D2E/DX2             !

    138. 

  138.  ! A5    A(1,2,8)              118.744          estimate D2E/DX2             !

    139. 

  139.  ! A6    A(5,2,8)              121.4724         estimate D2E/DX2             !

    140. 

  140.  ! A7    A(1,3,6)              119.8714         estimate D2E/DX2             !

    141. 

  141.  ! A8    A(1,3,9)              120.1097         estimate D2E/DX2             !

    142. 

  142.  ! A9    A(6,3,9)              119.8455         estimate D2E/DX2             !

    143. 

  143.  ! A10   A(1,4,7)              107.9855         estimate D2E/DX2             !

    144. 

  144.  ! A11   A(2,5,10)             117.6712         estimate D2E/DX2             !

    145. 

  145.  ! A12   A(2,5,11)             120.2802         estimate D2E/DX2             !

    146. 

  146.  ! A13   A(10,5,11)            121.6292         estimate D2E/DX2             !

    147. 

  147.  ! A14   A(3,6,10)             117.6826         estimate D2E/DX2             !

    148. 

  148.  ! A15   A(3,6,12)             120.1694         estimate D2E/DX2             !

    149. 

  149.  ! A16   A(10,6,12)            121.981          estimate D2E/DX2             !

    150. 

  150.  ! A17   A(5,10,6)             123.8568         estimate D2E/DX2             !

    151. 

  151.  ! D1    D(3,1,2,5)             -5.309          estimate D2E/DX2             !

    152. 

  152.  ! D2    D(3,1,2,8)            177.2033         estimate D2E/DX2             !

    153. 

  153.  ! D3    D(4,1,2,5)           -178.1505         estimate D2E/DX2             !

    154. 

  154.  ! D4    D(4,1,2,8)              4.3618         estimate D2E/DX2             !

    155. 

  155.  ! D5    D(2,1,3,6)             -2.1406         estimate D2E/DX2             !

    156. 

  156.  ! D6    D(2,1,3,9)           -177.3485         estimate D2E/DX2             !

    157. 

  157.  ! D7    D(4,1,3,6)            170.2347         estimate D2E/DX2             !

    158. 

  158.  ! D8    D(4,1,3,9)             -4.9733         estimate D2E/DX2             !

    159. 

  159.  ! D9    D(2,1,4,7)           -177.0889         estimate D2E/DX2             !

    160. 

  160.  ! D10   D(3,1,4,7)             10.2503         estimate D2E/DX2             !

    161. 

  161.  ! D11   D(1,2,5,10)             9.9184         estimate D2E/DX2             !

    162. 

  162.  ! D12   D(1,2,5,11)          -177.3922         estimate D2E/DX2             !

    163. 

  163.  ! D13   D(8,2,5,10)          -172.6644         estimate D2E/DX2             !

    164. 

  164.  ! D14   D(8,2,5,11)             0.025          estimate D2E/DX2             !

    165. 

  165.  ! D15   D(1,3,6,10)             4.5747         estimate D2E/DX2             !

    166. 

  166.  ! D16   D(1,3,6,12)           179.9711         estimate D2E/DX2             !

    167. 

  167.  ! D17   D(9,3,6,10)           179.7954         estimate D2E/DX2             !

    168. 

  168.  ! D18   D(9,3,6,12)            -4.8082         estimate D2E/DX2             !

    169. 

  169.  ! D19   D(2,5,10,6)            -7.6468         estimate D2E/DX2             !

    170. 

  170.  ! D20   D(11,5,10,6)          179.7684         estimate D2E/DX2             !

    171. 

  171.  ! D21   D(3,6,10,5)             0.3694         estimate D2E/DX2             !

    172. 

  172.  ! D22   D(12,6,10,5)         -174.9382         estimate D2E/DX2             !

    173. 

  173.  -----------------------------------------------------------------------------

    174. 

  174.  Number of steps in this run=  61 maximum allowed number of steps= 100.

    175. 

  175.  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

    176. 

  176. 

    177. 

  177.                     Distance matrix (angstroms):

    178. 

  178.                     1          2          3          4          5

    179. 

  179.      1  C    0.000000

    180. 

  180.      2  C    1.378884   0.000000

    181. 

  181.      3  C    1.372318   2.387774   0.000000

    182. 

  182.      4  O    1.371419   2.337670   2.408283   0.000000

    183. 

  183.      5  C    2.375352   1.367611   2.754471   3.598472   0.000000

    184. 

  184.      6  C    2.382405   2.758631   1.380428   3.651569   2.396652

    185. 

  185.      7  H    1.914789   3.148992   2.433113   0.978305   4.286751

    186. 

  186.      8  H    2.127127   1.087058   3.362203   2.528138   2.145787

    187. 

  187.      9  H    2.137567   3.374704   1.089170   2.670352   3.843630

    188. 

  188.     10  C    2.693405   2.338121   2.337719   4.058051   1.364840

    189. 

  189.     11  H    3.363380   2.132546   3.840513   4.469136   1.086059

    190. 

  190.     12  H    3.367976   3.844613   2.142921   4.541535   3.381293

    191. 

  191.                     6          7          8          9         10

    192. 

  192.      6  C    0.000000

    193. 

  193.      7  H    3.801964   0.000000

    194. 

  194.      8  H    3.844062   3.481141   0.000000

    195. 

  195.      9  H    2.142046   2.270277   4.256135   0.000000

    196. 

  196.     10  C    1.351334   4.494785   3.338158   3.330055   0.000000

    197. 

  197.     11  H    3.378043   5.243176   2.482797   4.929677   2.144063

    198. 

  198.     12  H    1.086090   4.520741   4.930142   2.469560   2.135500

    199. 

  199.                    11         12

    200. 

  200.     11  H    0.000000

    201. 

  201.     12  H    4.274440   0.000000

    202. 

  202.  Framework group  C1[X(C6H5O)]

    203. 

  203.  Deg. of freedom   30

    204. 

  204.                          Standard orientation:                         

    205. 

  205.  ---------------------------------------------------------------------

    206. 

  206.  Center     Atomic     Atomic              Coordinates (Angstroms)

    207. 

  207.  Number     Number      Type              X           Y           Z

    208. 

  208.  ---------------------------------------------------------------------

    209. 

  209.     1          6             0        0.852764   -0.020119    0.050711

    210. 

  210.     2          6             0        0.147120   -1.203242   -0.009337

    211. 

  211.     3          6             0        0.192973    1.183164    0.057177

    212. 

  212.     4          8             0        2.216929   -0.117494   -0.051080

    213. 

  213.     5          6             0       -1.219158   -1.181766    0.047089

    214. 

  214.     6          6             0       -1.183611    1.212990   -0.041349

    215. 

  215.     7          1             0        2.592426    0.779874    0.052904

    216. 

  216.     8          1             0        0.698440   -2.138782   -0.059402

    217. 

  217.     9          1             0        0.756436    2.115250    0.061146

    218. 

  218.    10          6             0       -1.838405    0.030906   -0.046441

    219. 

  219.    11          1             0       -1.782078   -2.110544    0.043135

    220. 

  220.    12          1             0       -1.710750    2.162563   -0.036240

    221. 

  221.  ---------------------------------------------------------------------

    222. 

  222.  Rotational constants (GHZ):      5.7495803      2.8473844      1.9071663

    223. 

  223.  Isotopes: C-12,C-12,C-12,O-16,C-12,C-12,H-1,H-1,H-1,C-12,H-1,H-1

    224. 

  224.    115 basis functions      216 primitive gaussians

    225. 

  225.     25 alpha electrons       24 beta electrons

    226. 

  226.        nuclear repulsion energy       264.4608759864 Hartrees.

    227. 

  227.  Projected INDO Guess.

    228. 

  228.  <S**2> of initial guess= 0.7581

    229. 

  229.  Integral accuracy reduced to 1.0D-05 until final iterations.

    230. 

  230.  Problem detected with inexpensive integrals.

    231. 

  231.  Switching to full accuracy and repeating last cycle.

    232. 

  232.  Restarting both DIIS and incremental Fock formation.

    233. 

  233.  SCF Done:  E(UHF) =  -304.909591195     A.U. after   38 cycles

    234. 

  234.              Convg  =    0.5179D-08             -V/T =  2.0003

    235. 

  235.              S**2   =   1.2718

    236. 

  236.  Annihilation of the first spin contaminant:

    237. 

  237.  S**2 before annihilation     1.2718,   after     0.9832

    238. 

  238.  NROrb=    108 NOA=    18 NOB=    17 NVA=    90 NVB=    91

    239. 

  239.  Estimated scratch disk usage=    53002273 words.

    240. 

  240.  Actual    scratch disk usage=    52333612 words.

    241. 

  241.  Actual    scratch disk usage=    52333612 words.

    242. 

  242.  (S**2,0)=  0.12718D+01           (S**2,1)=  0.11573D+01

    243. 

  243.  E(PUHF)=      -0.30494116149D+03        E(PMP2)=      -0.30580615726D+03

    244. 

  244.  ANorm=    0.1133860573D+01

    245. 

  245.  E2 =    -0.8677506641D+00 EUMP2 =    -0.30577734185869D+03

    246. 

  246.  Petite list used in FoFDir.

    247. 

  247.  MinBra= 0 MaxBra= 2 Meth= 1.

    248. 

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

    249. 

  249. 

    250. 

  250.  **********************************************************************

    251. 

  251. 

    252. 

  252.             Population analysis using the SCF density.

    253. 

  253. 

    254. 

  254.  **********************************************************************

    255. 

  255. 

    256. 

  256.  Alpha  occ. eigenvalues --  -20.58935 -11.28137 -11.24903 -11.24104 -11.23291

    257. 

  257.  Alpha  occ. eigenvalues --  -11.22987 -11.22764  -1.39017  -1.17077  -1.03413

    258. 

  258.  Alpha  occ. eigenvalues --   -1.01347  -0.84846  -0.81762  -0.73014  -0.67484

    259. 

  259.  Alpha  occ. eigenvalues --   -0.63979  -0.61088  -0.59896  -0.57493  -0.56101

    260. 

  260.  Alpha  occ. eigenvalues --   -0.50280  -0.49533  -0.41524  -0.36560  -0.34987

    261. 

  261.  Alpha virt. eigenvalues --    0.15728   0.18162   0.21814   0.24926   0.28960

    262. 

  262.  Alpha virt. eigenvalues --    0.31470   0.33940   0.37853   0.42824   0.47329

    263. 

  263.  Alpha virt. eigenvalues --    0.49548   0.53807   0.54604   0.65980   0.69174

    264. 

  264.  Alpha virt. eigenvalues --    0.71669   0.73743   0.79738   0.80274   0.80813

    265. 

  265.  Alpha virt. eigenvalues --    0.81485   0.83945   0.84732   0.88026   0.88915

    266. 

  266.  Alpha virt. eigenvalues --    0.91053   0.92446   0.93308   1.00720   1.02065

    267. 

  267.  Alpha virt. eigenvalues --    1.09242   1.10928   1.13537   1.16474   1.17184

    268. 

  268.  Alpha virt. eigenvalues --    1.18505   1.23319   1.23950   1.25298   1.30076

    269. 

  269.  Alpha virt. eigenvalues --    1.36126   1.41207   1.43510   1.47493   1.51560

    270. 

  270.  Alpha virt. eigenvalues --    1.54078   1.58653   1.68536   1.73583   1.74822

    271. 

  271.  Alpha virt. eigenvalues --    1.76396   1.79951   1.88579   1.97110   2.04243

    272. 

  272.  Alpha virt. eigenvalues --    2.09054   2.11290   2.11968   2.22016   2.24676

    273. 

  273.  Alpha virt. eigenvalues --    2.28802   2.30636   2.42777   2.47497   2.48275

    274. 

  274.  Alpha virt. eigenvalues --    2.49470   2.55620   2.59737   2.65599   2.68594

    275. 

  275.  Alpha virt. eigenvalues --    2.73251   2.81529   2.85078   2.90907   2.97079

    276. 

  276.  Alpha virt. eigenvalues --    3.03588   3.07219   3.13087   3.14764   3.20801

    277. 

  277.  Alpha virt. eigenvalues --    3.29317   3.50951   3.81906   4.34694   4.51584

    278. 

  278.  Alpha virt. eigenvalues --    4.54348   4.59081   4.75461   4.82758   5.14683

    279. 

  279.   Beta  occ. eigenvalues --  -20.59157 -11.29314 -11.24198 -11.23958 -11.22800

    280. 

  280.   Beta  occ. eigenvalues --  -11.21982 -11.21170  -1.39757  -1.15324  -1.02836

    281. 

  281.   Beta  occ. eigenvalues --   -0.98792  -0.84699  -0.78969  -0.72785  -0.66047

    282. 

  282.   Beta  occ. eigenvalues --   -0.61628  -0.60384  -0.59574  -0.58493  -0.55292

    283. 

  283.   Beta  occ. eigenvalues --   -0.49640  -0.49303  -0.36531  -0.32059

    284. 

  284.   Beta virt. eigenvalues --    0.13209   0.15107   0.19337   0.22155   0.25467

    285. 

  285.   Beta virt. eigenvalues --    0.28984   0.31731   0.34210   0.38661   0.43352

    286. 

  286.   Beta virt. eigenvalues --    0.47258   0.51816   0.54330   0.55941   0.69902

    287. 

  287.   Beta virt. eigenvalues --    0.70935   0.72362   0.74355   0.81076   0.81278

    288. 

  288.   Beta virt. eigenvalues --    0.81897   0.82388   0.84175   0.86263   0.89688

    289. 

  289.   Beta virt. eigenvalues --    0.91011   0.92929   0.93634   0.94632   1.01339

    290. 

  290.   Beta virt. eigenvalues --    1.02609   1.09369   1.11349   1.14759   1.16636

    291. 

  291.   Beta virt. eigenvalues --    1.17332   1.18936   1.22832   1.24293   1.25921

    292. 

  292.   Beta virt. eigenvalues --    1.31210   1.36708   1.42193   1.44087   1.48291

    293. 

  293.   Beta virt. eigenvalues --    1.51853   1.54305   1.59226   1.67962   1.73045

    294. 

  294.   Beta virt. eigenvalues --    1.75326   1.77398   1.85192   1.88784   2.00592

    295. 

  295.   Beta virt. eigenvalues --    2.04259   2.09900   2.11840   2.13435   2.23671

    296. 

  296.   Beta virt. eigenvalues --    2.25848   2.30169   2.31590   2.43736   2.47608

    297. 

  297.   Beta virt. eigenvalues --    2.48390   2.49811   2.56579   2.61343   2.65758

    298. 

  298.   Beta virt. eigenvalues --    2.69743   2.73971   2.82320   2.84430   2.91417

    299. 

  299.   Beta virt. eigenvalues --    2.97728   3.04165   3.07783   3.13632   3.15470

    300. 

  300.   Beta virt. eigenvalues --    3.22706   3.29421   3.51586   3.82694   4.34490

    301. 

  301.   Beta virt. eigenvalues --    4.52927   4.54548   4.60710   4.75536   4.83476

    302. 

  302.   Beta virt. eigenvalues --    5.15089

    303. 

  303.           Condensed to atoms (all electrons):

    304. 

  304.  Total atomic charges:

    305. 

  305.               1

    306. 

  306.   1  C    0.397308

    307. 

  307.   2  C   -0.221389

    308. 

  308.   3  C   -0.259624

    309. 

  309.   4  O   -0.764803

    310. 

  310.   5  C   -0.222851

    311. 

  311.   6  C   -0.219832

    312. 

  312.   7  H    0.450614

    313. 

  313.   8  H    0.219473

    314. 

  314.   9  H    0.191856

    315. 

  315.  10  C    0.012644

    316. 

  316.  11  H    0.207980

    317. 

  317.  12  H    0.208625

    318. 

  318.  Sum of Mulliken charges=   0.00000

    319. 

  319.  Atomic charges with hydrogens summed into heavy atoms:

    320. 

  320.               1

    321. 

  321.   1  C    0.397308

    322. 

  322.   2  C   -0.001916

    323. 

  323.   3  C   -0.067768

    324. 

  324.   4  O   -0.314189

    325. 

  325.   5  C   -0.014871

    326. 

  326.   6  C   -0.011207

    327. 

  327.   7  H    0.000000

    328. 

  328.   8  H    0.000000

    329. 

  329.   9  H    0.000000

    330. 

  330.  10  C    0.012644

    331. 

  331.  11  H    0.000000

    332. 

  332.  12  H    0.000000

    333. 

  333.  Sum of Mulliken charges=   0.00000

    334. 

  334.           Atomic-Atomic Spin Densities.

    335. 

  335.               1          2          3          4          5          6

    336. 

  336.   1  C   -0.613559  -0.018308  -0.028985   0.067001   0.013944   0.015022

    337. 

  337.   2  C   -0.018308   0.702537  -0.010302  -0.003641   0.021330   0.001384

    338. 

  338.   3  C   -0.028985  -0.010302   0.712832  -0.003146   0.001255   0.019433

    339. 

  339.   4  O    0.067001  -0.003641  -0.003146  -0.071415  -0.000352  -0.000308

    340. 

  340.   5  C    0.013944   0.021330   0.001255  -0.000352  -0.732587   0.018221

    341. 

  341.   6  C    0.015022   0.001384   0.019433  -0.000308   0.018221  -0.748723

    342. 

  342.   7  H    0.000964   0.000379  -0.000295   0.000193  -0.000004  -0.000015

    343. 

  343.   8  H   -0.001537  -0.008881   0.000346  -0.000133   0.000237  -0.000206

    344. 

  344.   9  H   -0.002033   0.000265  -0.008530  -0.000237  -0.000224   0.000120

    345. 

  345.  10  C   -0.012481  -0.025237  -0.026351  -0.000097  -0.038936  -0.032105

    346. 

  346.  11  H   -0.000444  -0.005325   0.000093  -0.000002   0.014611  -0.000590

    347. 

  347.  12  H   -0.000492   0.000093  -0.006268  -0.000001  -0.000545   0.015329

    348. 

  348.               7          8          9         10         11         12

    349. 

  349.   1  C    0.000964  -0.001537  -0.002033  -0.012481  -0.000444  -0.000492

    350. 

  350.   2  C    0.000379  -0.008881   0.000265  -0.025237  -0.005325   0.000093

    351. 

  351.   3  C   -0.000295   0.000346  -0.008530  -0.026351   0.000093  -0.006268

    352. 

  352.   4  O    0.000193  -0.000133  -0.000237  -0.000097  -0.000002  -0.000001

    353. 

  353.   5  C   -0.000004   0.000237  -0.000224  -0.038936   0.014611  -0.000545

    354. 

  354.   6  C   -0.000015  -0.000206   0.000120  -0.032105  -0.000590   0.015329

    355. 

  355.   7  H    0.000636   0.000023  -0.000023   0.000037   0.000000   0.000001

    356. 

  356.   8  H    0.000023  -0.026060   0.000034   0.002218   0.000969   0.000003

    357. 

  357.   9  H   -0.000023   0.000034  -0.026056   0.002424   0.000003   0.001067

    358. 

  358.  10  C    0.000037   0.002218   0.002424   1.795696  -0.005348  -0.005263

    359. 

  359.  11  H    0.000000   0.000969   0.000003  -0.005348   0.051976   0.000003

    360. 

  360.  12  H    0.000001   0.000003   0.001067  -0.005263   0.000003   0.054001

    361. 

  361.  Total atomic spin densities:

    362. 

  362.               1

    363. 

  363.   1  C   -0.580907

    364. 

  364.   2  C    0.654293

    365. 

  365.   3  C    0.650082

    366. 

  366.   4  O   -0.012138

    367. 

  367.   5  C   -0.703049

    368. 

  368.   6  C   -0.712436

    369. 

  369.   7  H    0.001898

    370. 

  370.   8  H   -0.032987

    371. 

  371.   9  H   -0.033190

    372. 

  372.  10  C    1.654558

    373. 

  373.  11  H    0.055947

    374. 

  374.  12  H    0.057928

    375. 

  375.  Sum of Mulliken spin densities=   1.00000

    376. 

  376.                        Isotropic Fermi Contact Couplings

    377. 

  377.      Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1

    378. 

  378.    1  C(13)             -0.11341    -127.49784     -45.49441     -42.52870

    379. 

  379.    2  C(13)              0.14357     161.40067      57.59179      53.83747

    380. 

  380.    3  C(13)              0.14717     165.44976      59.03660      55.18810

    381. 

  381.    4  O(17)             -0.02012      12.19490       4.35144       4.06778

    382. 

  382.    5  C(13)             -0.11168    -125.55249     -44.80026     -41.87980

    383. 

  383.    6  C(13)             -0.11210    -126.01597     -44.96564     -42.03440

    384. 

  384.    7  H                  0.00069       3.09781       1.10537       1.03332

    385. 

  385.    8  H                 -0.01111     -49.67250     -17.72439     -16.56896

    386. 

  386.    9  H                 -0.01091     -48.78279     -17.40692     -16.27219

    387. 

  387.   10  C(13)              0.50982     573.12911     204.50677     191.17529

    388. 

  388.   11  H                  0.02251     100.62536      35.90564      33.56501

    389. 

  389.   12  H                  0.02338     104.48586      37.28316      34.85273

    390. 

  390.  Electronic spatial extent (au):  <R**2>=   618.7414

    391. 

  391.  Charge=     0.0000 electrons

    392. 

  392.  Dipole moment (Debye):

    393. 

  393.     X=     0.1993    Y=     1.4541    Z=     0.2207  Tot=     1.4842

    394. 

  394.  PrsmSu:  requested number of processors reduced to:   5 ShMem   1 Linda.

    395. 

  395. 

    396. 

  396.  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

    397. 

  397.  Internal  Forces:  Max     0.007067160 RMS     0.002408261

    398. 

  398.  Step number   1 out of a maximum of  61

    399. 

  399.  All quantities printed in internal units (Hartrees-Bohrs-Radians)

    400. 

  400.  Second derivative matrix not updated -- first step.

    401. 

  401.      Eigenvalues ---    0.02070   0.02386   0.02406   0.02411   0.02455

    402. 

  402.      Eigenvalues ---    0.02485   0.02497   0.02557   0.02626   0.15905

    403. 

  403.      Eigenvalues ---    0.15941   0.15970   0.15987   0.16000   0.21989

    404. 

  404.      Eigenvalues ---    0.22786   0.23791   0.24803   0.34909   0.35155

    405. 

  405.      Eigenvalues ---    0.35268   0.35272   0.45173   0.46394   0.49591

    406. 

  406.      Eigenvalues ---    0.50705   0.50755   0.51426   0.51715   0.53817

    407. 

  407.      Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000

    408. 

  408.      Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000

    409. 

  409.      Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000

    410. 

  410.      Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000

    411. 

  411.      Eigenvalues --- 1000.00000

    412. 

  412.  Linear search not attempted -- first point.

    413. 

  413.  Maximum step size (   0.300) exceeded in Quadratic search.

    414. 

  414.     -- Step size scaled by   0.620

    415. 

  415.  Iteration  1 RMS(Cart)=  0.03338574 RMS(Int)=  0.00131423

    416. 

  416.  Iteration  2 RMS(Cart)=  0.00134441 RMS(Int)=  0.00067474

    417. 

  417.  Iteration  3 RMS(Cart)=  0.00000094 RMS(Int)=  0.00067474

    418. 

  418.  Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X

    419. 

  419.                                  (Linear)    (Quad)   (Total)

    420. 

  420.     R1        2.60571  -0.00054   0.00000  -0.00057  -0.00066   2.60505

    421. 

  421.     R2        2.59331  -0.00044   0.00000  -0.00081  -0.00062   2.59268

    422. 

  422.     R3        2.59161  -0.00105   0.00000  -0.00126  -0.00126   2.59034

    423. 

  423.     R4        2.58441  -0.00140   0.00000  -0.00129  -0.00158   2.58283

    424. 

  424.     R5        2.05424  -0.00071   0.00000  -0.00123  -0.00123   2.05301

    425. 

  425.     R6        2.60863  -0.00311   0.00000  -0.00425  -0.00396   2.60467

    426. 

  426.     R7        2.05823  -0.00006   0.00000  -0.00011  -0.00011   2.05813

    427. 

  427.     R8        1.84873  -0.00453   0.00000  -0.00536  -0.00536   1.84337

    428. 

  428.     R9        2.57917  -0.00307   0.00000  -0.00335  -0.00353   2.57565

    429. 

  429.    R10        2.05235  -0.00002   0.00000  -0.00003  -0.00003   2.05233

    430. 

  430.    R11        2.55365   0.00052   0.00000   0.00050   0.00059   2.55424

    431. 

  431.    R12        2.05241  -0.00008   0.00000  -0.00014  -0.00014   2.05227

    432. 

  432.     A1        2.10192  -0.00037   0.00000   0.00331   0.00151   2.10343

    433. 

  433.     A2        2.03185   0.00051   0.00000   0.00389   0.00273   2.03458

    434. 

  434.     A3        2.14224   0.00042   0.00000   0.00366   0.00250   2.14475

    435. 

  435.     A4        2.08976   0.00045   0.00000   0.00408   0.00300   2.09276

    436. 

  436.     A5        2.07247  -0.00014   0.00000  -0.00119  -0.00089   2.07158

    437. 

  437.     A6        2.12009  -0.00024   0.00000  -0.00160  -0.00130   2.11879

    438. 

  438.     A7        2.09215   0.00027   0.00000   0.00181   0.00102   2.09317

    439. 

  439.     A8        2.09631  -0.00009   0.00000   0.00138   0.00066   2.09697

    440. 

  440.     A9        2.09170   0.00009   0.00000   0.00201   0.00129   2.09298

    441. 

  441.    A10        1.88470   0.00184   0.00000   0.00680   0.00680   1.89150

    442. 

  442.    A11        2.05375   0.00028   0.00000   0.00628   0.00346   2.05721

    443. 

  443.    A12        2.09929   0.00021   0.00000   0.00321   0.00189   2.10118

    444. 

  444.    A13        2.12283   0.00018   0.00000   0.00314   0.00182   2.12465

    445. 

  445.    A14        2.05395   0.00005   0.00000   0.00160   0.00071   2.05466

    446. 

  446.    A15        2.09735   0.00012   0.00000   0.00178   0.00108   2.09843

    447. 

  447.    A16        2.12897   0.00011   0.00000   0.00178   0.00109   2.13006

    448. 

  448.    A17        2.16171   0.00041   0.00000   0.00351   0.00260   2.16431

    449. 

  449.     D1       -0.09266   0.00400   0.00000   0.07655   0.07658  -0.01608

    450. 

  450.     D2        3.09278   0.00225   0.00000   0.04348   0.04351   3.13629

    451. 

  451.     D3       -3.10931  -0.00083   0.00000  -0.01778  -0.01776  -3.12708

    452. 

  452.     D4        0.07613  -0.00258   0.00000  -0.05084  -0.05083   0.02530

    453. 

  453.     D5       -0.03736   0.00174   0.00000   0.03223   0.03223  -0.00513

    454. 

  454.     D6       -3.09532  -0.00200   0.00000  -0.03961  -0.03959  -3.13491

    455. 

  455.     D7        2.97116   0.00689   0.00000   0.13271   0.13272   3.10388

    456. 

  456.     D8       -0.08680   0.00315   0.00000   0.06087   0.06090  -0.02590

    457. 

  457.     D9       -3.09078   0.00177   0.00000   0.03366   0.03367  -3.05711

    458. 

  458.    D10        0.17890  -0.00312   0.00000  -0.06302  -0.06303   0.11587

    459. 

  459.    D11        0.17311  -0.00707   0.00000  -0.13309  -0.13308   0.04003

    460. 

  460.    D12       -3.09608  -0.00117   0.00000  -0.02332  -0.02327  -3.11935

    461. 

  461.    D13       -3.01356  -0.00527   0.00000  -0.09908  -0.09908  -3.11264

    462. 

  462.    D14        0.00044   0.00062   0.00000   0.01069   0.01073   0.01116

    463. 

  463.    D15        0.07984  -0.00413   0.00000  -0.07872  -0.07871   0.00113

    464. 

  464.    D16        3.14109  -0.00038   0.00000  -0.00751  -0.00749   3.13360

    465. 

  465.    D17        3.13802  -0.00040   0.00000  -0.00711  -0.00709   3.13093

    466. 

  466.    D18       -0.08392   0.00335   0.00000   0.06410   0.06414  -0.01978

    467. 

  467.    D19       -0.13346   0.00474   0.00000   0.08735   0.08745  -0.04601

    468. 

  468.    D20        3.13755  -0.00124   0.00000  -0.02399  -0.02393   3.11362

    469. 

  469.    D21        0.00645   0.00088   0.00000   0.01873   0.01880   0.02525

    470. 

  470.    D22       -3.05325  -0.00295   0.00000  -0.05386  -0.05380  -3.10705

    471. 

  471.          Item               Value     Threshold  Converged?

    472. 

  472.  Maximum Force            0.007067     0.000450     NO 

    473. 

  473.  RMS     Force            0.002408     0.000300     NO 

    474. 

  474.  Maximum Displacement     0.088547     0.001800     NO 

    475. 

  475.  RMS     Displacement     0.033341     0.001200     NO 

    476. 

  476.  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

    477. 

  477. 

    478. 

  478.                     Distance matrix (angstroms):

    479. 

  479.                     1          2          3          4          5

    480. 

  480.      1  C    0.000000

    481. 

  481.      2  C    1.378533   0.000000

    482. 

  482.      3  C    1.371990   2.388215   0.000000

    483. 

  483.      4  O    1.370750   2.338778   2.409052   0.000000

    484. 

  484.      5  C    2.376391   1.366773   2.756758   3.599601   0.000000

    485. 

  485.      6  C    2.381009   2.759740   1.378330   3.655420   2.396935

    486. 

  486.      7  H    1.916641   3.149326   2.436671   0.975470   4.288823

    487. 

  487.      8  H    2.125726   1.086407   3.361764   2.528235   2.143716

    488. 

  488.      9  H    2.137621   3.375393   1.089113   2.671573   3.845859

    489. 

  489.     10  C    2.691671   2.338247   2.336683   4.060623   1.362973

    490. 

  490.     11  H    3.364840   2.132920   3.842722   4.470690   1.086044

    491. 

  491.     12  H    3.366878   3.845719   2.141627   4.545225   3.382275

    492. 

  492.                     6          7          8          9         10

    493. 

  493.      6  C    0.000000

    494. 

  494.      7  H    3.805457   0.000000

    495. 

  495.      8  H    3.845793   3.478924   0.000000

    496. 

  496.      9  H    2.140899   2.275412   4.256033   0.000000

    497. 

  497.     10  C    1.351645   4.496797   3.339129   3.329510   0.000000

    498. 

  498.     11  H    3.378565   5.244841   2.482198   4.931821   2.143437

    499. 

  499.     12  H    1.086014   4.524544   4.931773   2.468434   2.136350

    500. 

  500.                    11         12

    501. 

  501.     11  H    0.000000

    502. 

  502.     12  H    4.275384   0.000000

    503. 

  503.  Framework group  C1[X(C6H5O)]

    504. 

  504.  Deg. of freedom   30

    505. 

  505.                          Standard orientation:                         

    506. 

  506.  ---------------------------------------------------------------------

    507. 

  507.  Center     Atomic     Atomic              Coordinates (Angstroms)

    508. 

  508.  Number     Number      Type              X           Y           Z

    509. 

  509.  ---------------------------------------------------------------------

    510. 

  510.     1          6             0        0.852189   -0.018374    0.009683

    511. 

  511.     2          6             0        0.147688   -1.203259    0.000832

    512. 

  512.     3          6             0        0.192341    1.184521    0.009898

    513. 

  513.     4          8             0        2.219043   -0.117458   -0.019468

    514. 

  514.     5          6             0       -1.218904   -1.183623    0.011239

    515. 

  515.     6          6             0       -1.185615    1.213027   -0.004911

    516. 

  516.     7          1             0        2.594257    0.778653    0.068510

    517. 

  517.     8          1             0        0.700278   -2.138619   -0.004135

    518. 

  518.     9          1             0        0.754997    2.117036    0.010618

    519. 

  519.    10          6             0       -1.838909    0.029818   -0.017933

    520. 

  520.    11          1             0       -1.781608   -2.112418    0.025218

    521. 

  521.    12          1             0       -1.713009    2.162355    0.002685

    522. 

  522.  ---------------------------------------------------------------------

    523. 

  523.  Rotational constants (GHZ):      5.7545612      2.8466617      1.9048075

    524. 

  524.  Isotopes: C-12,C-12,C-12,O-16,C-12,C-12,H-1,H-1,H-1,C-12,H-1,H-1

    525. 

  525.    115 basis functions      216 primitive gaussians

    526. 

  526.     25 alpha electrons       24 beta electrons

    527. 

  527.        nuclear repulsion energy       264.5067752924 Hartrees.

    528. 

  528.  Initial guess read from the read-write file:

    529. 

  529.  <S**2> of initial guess= 1.2704

    530. 

  530.  Integral accuracy reduced to 1.0D-05 until final iterations.

    531. 

  531.  Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.

    532. 

  532.  SCF Done:  E(UHF) =  -304.911990879     A.U. after   16 cycles

    533. 

  533.              Convg  =    0.7129D-08             -V/T =  2.0003

    534. 

  534.              S**2   =   1.2531

    535. 

  535.  Annihilation of the first spin contaminant:

    536. 

  536.  S**2 before annihilation     1.2531,   after     0.9649

    537. 

  537.  NROrb=    108 NOA=    18 NOB=    17 NVA=    90 NVB=    91

    538. 

  538.  Estimated scratch disk usage=    52988013 words.

    539. 

  539.  Actual    scratch disk usage=    52319396 words.

    540. 

  540.  Actual    scratch disk usage=    52319396 words.

    541. 

  541.  (S**2,0)=  0.12531D+01           (S**2,1)=  0.11415D+01

    542. 

  542.  E(PUHF)=      -0.30494250701D+03        E(PMP2)=      -0.30580802929D+03

    543. 

  543.  ANorm=    0.1133944569D+01

    544. 

  544.  E2 =    -0.8682376891D+00 EUMP2 =    -0.30578022856830D+03

    545. 

  545.  Petite list used in FoFDir.

    546. 

  546.  MinBra= 0 MaxBra= 2 Meth= 1.

    547. 

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

    548. 

  548.  PrsmSu:  requested number of processors reduced to:   5 ShMem   1 Linda.

    549. 

  549. 

    550. 

  550.  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

    551. 

  551.  Internal  Forces:  Max     0.002087897 RMS     0.000713435

    552. 

  552.  Step number   2 out of a maximum of  61

    553. 

  553.  All quantities printed in internal units (Hartrees-Bohrs-Radians)

    554. 

  554.  Trust test= 2.56D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01

    555. 

  555.      Eigenvalues ---    0.02051   0.02364   0.02394   0.02410   0.02449

    556. 

  556.      Eigenvalues ---    0.02477   0.02500   0.02576   0.04279   0.15994

    557. 

  557.      Eigenvalues ---    0.15998   0.15999   0.15999   0.16006   0.21997

    558. 

  558.      Eigenvalues ---    0.22874   0.23870   0.24989   0.34909   0.35153

    559. 

  559.      Eigenvalues ---    0.35268   0.35272   0.45227   0.46413   0.49517

    560. 

  560.      Eigenvalues ---    0.50625   0.50784   0.51342   0.51612   0.53881

    561. 

  561.      Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000

    562. 

  562.      Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000

    563. 

  563.      Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000

    564. 

  564.      Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000

    565. 

  565.      Eigenvalues --- 1000.00000

    566. 

  566.  Quartic linear search produced a step of  0.27572.

    567. 

  567.  Iteration  1 RMS(Cart)=  0.01183403 RMS(Int)=  0.00032550

    568. 

  568.  Iteration  2 RMS(Cart)=  0.00023308 RMS(Int)=  0.00023786

    569. 

  569.  Iteration  3 RMS(Cart)=  0.00000012 RMS(Int)=  0.00023786

    570. 

  570.  Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X

    571. 

  571.                                  (Linear)    (Quad)   (Total)

    572. 

  572.     R1        2.60505  -0.00052  -0.00018  -0.00100  -0.00120   2.60385

    573. 

  573.     R2        2.59268  -0.00050  -0.00017  -0.00099  -0.00104   2.59164

    574. 

  574.     R3        2.59034  -0.00171  -0.00035  -0.00378  -0.00413   2.58622

    575. 

  575.     R4        2.58283  -0.00079  -0.00044  -0.00125  -0.00182   2.58101

    576. 

  576.     R5        2.05301  -0.00022  -0.00034  -0.00029  -0.00063   2.05238

    577. 

  577.     R6        2.60467  -0.00105  -0.00109  -0.00115  -0.00211   2.60255

    578. 

  578.     R7        2.05813  -0.00002  -0.00003  -0.00002  -0.00005   2.05808

    579. 

  579.     R8        1.84337  -0.00209  -0.00148  -0.00294  -0.00441   1.83896

    580. 

  580.     R9        2.57565  -0.00144  -0.00097  -0.00208  -0.00317   2.57248

    581. 

  581.    R10        2.05233  -0.00006  -0.00001  -0.00022  -0.00023   2.05210

    582. 

  582.    R11        2.55424  -0.00082   0.00016  -0.00219  -0.00202   2.55221

    583. 

  583.    R12        2.05227  -0.00001  -0.00004   0.00001  -0.00003   2.05224

    584. 

  584.     A1        2.10343  -0.00018   0.00042  -0.00003  -0.00025   2.10318

    585. 

  585.     A2        2.03458   0.00030   0.00075   0.00104   0.00136   2.03594

    586. 

  586.     A3        2.14475  -0.00010   0.00069  -0.00095  -0.00069   2.14406

    587. 

  587.     A4        2.09276  -0.00010   0.00083  -0.00077  -0.00037   2.09239

    588. 

  588.     A5        2.07158  -0.00001  -0.00025  -0.00025  -0.00036   2.07122

    589. 

  589.     A6        2.11879   0.00012  -0.00036   0.00100   0.00078   2.11957

    590. 

  590.     A7        2.09317  -0.00005   0.00028  -0.00033  -0.00027   2.09290

    591. 

  591.     A8        2.09697   0.00003   0.00018   0.00027   0.00020   2.09717

    592. 

  592.     A9        2.09298   0.00003   0.00035   0.00001   0.00012   2.09311

    593. 

  593.    A10        1.89150   0.00045   0.00187   0.00068   0.00256   1.89406

    594. 

  594.    A11        2.05721   0.00025   0.00095   0.00140   0.00133   2.05854

    595. 

  595.    A12        2.10118  -0.00012   0.00052  -0.00084  -0.00062   2.10056

    596. 

  596.    A13        2.12465  -0.00012   0.00050  -0.00076  -0.00056   2.12409

    597. 

  597.    A14        2.05466   0.00015   0.00020   0.00085   0.00073   2.05539

    598. 

  598.    A15        2.09843   0.00000   0.00030   0.00010   0.00022   2.09866

    599. 

  599.    A16        2.13006  -0.00015   0.00030  -0.00104  -0.00092   2.12914

    600. 

  600.    A17        2.16431  -0.00001   0.00072  -0.00056  -0.00035   2.16396

    601. 

  601.     D1       -0.01608   0.00069   0.02111  -0.00513   0.01598  -0.00010

    602. 

  602.     D2        3.13629   0.00039   0.01200  -0.00284   0.00916   3.14545

    603. 

  603.     D3       -3.12708  -0.00029  -0.00490  -0.00706  -0.01197  -3.13905

    604. 

  604.     D4        0.02530  -0.00060  -0.01402  -0.00476  -0.01879   0.00651

    605. 

  605.     D5       -0.00513   0.00033   0.00889  -0.00155   0.00733   0.00221

    606. 

  606.     D6       -3.13491  -0.00032  -0.01092   0.00302  -0.00788  -3.14279

    607. 

  607.     D7        3.10388   0.00138   0.03659   0.00054   0.03711   3.14099

    608. 

  608.     D8       -0.02590   0.00073   0.01679   0.00511   0.02189  -0.00401

    609. 

  609.     D9       -3.05711  -0.00016   0.00928  -0.03116  -0.02187  -3.07898

    610. 

  610.    D10        0.11587  -0.00116  -0.01738  -0.03316  -0.05054   0.06532

    611. 

  611.    D11        0.04003  -0.00150  -0.03669  -0.00458  -0.04128  -0.00125

    612. 

  612.    D12       -3.11935  -0.00057  -0.00642  -0.01706  -0.02347  -3.14281

    613. 

  613.    D13       -3.11264  -0.00119  -0.02732  -0.00695  -0.03428  -3.14692

    614. 

  614.    D14        0.01116  -0.00026   0.00296  -0.01942  -0.01646  -0.00530

    615. 

  615.    D15        0.00113  -0.00046  -0.02170   0.01772  -0.00398  -0.00285

    616. 

  616.    D16        3.13360   0.00006  -0.00206   0.00652   0.00447   3.13808

    617. 

  617.    D17        3.13093   0.00018  -0.00195   0.01316   0.01120   3.14214

    618. 

  618.    D18       -0.01978   0.00070   0.01768   0.00197   0.01966  -0.00012

    619. 

  619.    D19       -0.04601   0.00140   0.02411   0.02242   0.04656   0.00055

    620. 

  620.    D20        3.11362   0.00046  -0.00660   0.03507   0.02848   3.14211

    621. 

  621.    D21        0.02525  -0.00042   0.00518  -0.02895  -0.02374   0.00151

    622. 

  622.    D22       -3.10705  -0.00095  -0.01483  -0.01754  -0.03236  -3.13940

    623. 

  623.          Item               Value     Threshold  Converged?

    624. 

  624.  Maximum Force            0.002088     0.000450     NO 

    625. 

  625.  RMS     Force            0.000713     0.000300     NO 

    626. 

  626.  Maximum Displacement     0.041425     0.001800     NO 

    627. 

  627.  RMS     Displacement     0.011832     0.001200     NO 

    628. 

  628.  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

    629. 

  629. 

    630. 

  630.                     Distance matrix (angstroms):

    631. 

  631.                     1          2          3          4          5

    632. 

  632.      1  C    0.000000

    633. 

  633.      2  C    1.377898   0.000000

    634. 

  634.      3  C    1.371437   2.387015   0.000000

    635. 

  635.      4  O    1.368567   2.337365   2.406201   0.000000

    636. 

  636.      5  C    2.374755   1.365812   2.754565   3.596745   0.000000

    637. 

  637.      6  C    2.379375   2.757680   1.377213   3.651722   2.394289

    638. 

  638.      7  H    1.914703   3.147498   2.433312   0.973134   4.285489

    639. 

  639.      8  H    2.124663   1.086073   3.360187   2.527363   2.143027

    640. 

  640.      9  H    2.137229   3.374314   1.089089   2.669009   3.843643

    641. 

  641.     10  C    2.690329   2.336923   2.335326   4.057596   1.361298

    642. 

  642.     11  H    3.363056   2.131582   3.840468   4.467900   1.085924

    643. 

  643.     12  H    3.365442   3.843674   2.140746   4.541634   3.379502

    644. 

  644.                     6          7          8          9         10

    645. 

  645.      6  C    0.000000

    646. 

  646.      7  H    3.800844   0.000000

    647. 

  647.      8  H    3.843405   3.477547   0.000000

    648. 

  648.      9  H    2.139952   2.271931   4.254590   0.000000

    649. 

  649.     10  C    1.350574   4.492630   3.337624   3.328081   0.000000

    650. 

  650.     11  H    3.375855   5.241885   2.481124   4.929553   2.141494

    651. 

  651.     12  H    1.086000   4.520055   4.929390   2.467555   2.134836

    652. 

  652.                    11         12

    653. 

  653.     11  H    0.000000

    654. 

  654.     12  H    4.272426   0.000000

    655. 

  655.  Framework group  C1[X(C6H5O)]

    656. 

  656.  Deg. of freedom   30

    657. 

  657.                          Standard orientation:                         

    658. 

  658.  ---------------------------------------------------------------------

    659. 

  659.  Center     Atomic     Atomic              Coordinates (Angstroms)

    660. 

  660.  Number     Number      Type              X           Y           Z

    661. 

  661.  ---------------------------------------------------------------------

    662. 

  662.     1          6             0        0.852037   -0.019236   -0.001681

    663. 

  663.     2          6             0        0.146920   -1.203048    0.000267

    664. 

  664.     3          6             0        0.193083    1.183518   -0.003069

    665. 

  665.     4          8             0        2.217047   -0.117776   -0.005365

    666. 

  666.     5          6             0       -1.218725   -1.181732    0.000946

    667. 

  667.     6          6             0       -1.183825    1.212302    0.000116

    668. 

  668.     7          1             0        2.591835    0.778500    0.051327

    669. 

  669.     8          1             0        0.698930   -2.138365    0.005009

    670. 

  670.     9          1             0        0.756023    2.115834   -0.003480

    671. 

  671.    10          6             0       -1.837828    0.030639    0.001153

    672. 

  672.    11          1             0       -1.782030   -2.110128    0.001334

    673. 

  673.    12          1             0       -1.711098    2.161710    0.002337

    674. 

  674.  ---------------------------------------------------------------------

    675. 

  675.  Rotational constants (GHZ):      5.7639186      2.8511857      1.9076263

    676. 

  676.  Isotopes: C-12,C-12,C-12,O-16,C-12,C-12,H-1,H-1,H-1,C-12,H-1,H-1

    677. 

  677.    115 basis functions      216 primitive gaussians

    678. 

  678.     25 alpha electrons       24 beta electrons

    679. 

  679.        nuclear repulsion energy       264.7158903664 Hartrees.

    680. 

  680.  Initial guess read from the read-write file:

    681. 

  681.  <S**2> of initial guess= 1.2525

    682. 

  682.  Integral accuracy reduced to 1.0D-05 until final iterations.

    683. 

  683.  Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.

    684. 

  684.  SCF Done:  E(UHF) =  -304.912035654     A.U. after   14 cycles

    685. 

  685.              Convg  =    0.9693D-08             -V/T =  2.0002

    686. 

  686.              S**2   =   1.2458

    687. 

  687.  Annihilation of the first spin contaminant:

    688. 

  688.  S**2 before annihilation     1.2458,   after     0.9581

    689. 

  689.  NROrb=    108 NOA=    18 NOB=    17 NVA=    90 NVB=    91

    690. 

  690.  Estimated scratch disk usage=    53009403 words.

    691. 

  691.  Actual    scratch disk usage=    52340705 words.

    692. 

  692.  Actual    scratch disk usage=    52340705 words.

    693. 

  693.  (S**2,0)=  0.12458D+01           (S**2,1)=  0.11354D+01

    694. 

  694.  E(PUHF)=      -0.30494213536D+03        E(PMP2)=      -0.30580786633D+03

    695. 

  695.  ANorm=    0.1133927345D+01

    696. 

  696.  E2 =    -0.8684286165D+00 EUMP2 =    -0.30578046427066D+03

    697. 

  697.  Petite list used in FoFDir.

    698. 

  698.  MinBra= 0 MaxBra= 2 Meth= 1.

    699. 

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

    700. 

  700.  PrsmSu:  requested number of processors reduced to:   5 ShMem   1 Linda.

    701. 

  701. 

    702. 

  702.  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

    703. 

  703.  Internal  Forces:  Max     0.000494583 RMS     0.000153239

    704. 

  704.  Step number   3 out of a maximum of  61

    705. 

  705.  All quantities printed in internal units (Hartrees-Bohrs-Radians)

    706. 

  706.  Trust test= 1.03D+00 RLast= 1.21D-01 DXMaxT set to 4.24D-01

    707. 

  707.      Eigenvalues ---    0.01705   0.02373   0.02396   0.02409   0.02446

    708. 

  708.      Eigenvalues ---    0.02473   0.02551   0.02691   0.04567   0.15966

    709. 

  709.      Eigenvalues ---    0.16000   0.16000   0.16001   0.16004   0.22000

    710. 

  710.      Eigenvalues ---    0.22885   0.23871   0.25002   0.34909   0.35156

    711. 

  711.      Eigenvalues ---    0.35269   0.35276   0.45219   0.46396   0.49539

    712. 

  712.      Eigenvalues ---    0.50549   0.50868   0.51566   0.51843   0.54044

    713. 

  713.      Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000

    714. 

  714.      Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000

    715. 

  715.      Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000

    716. 

  716.      Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000

    717. 

  717.      Eigenvalues --- 1000.00000

    718. 

  718.  Quartic linear search produced a step of  0.04624.

    719. 

  719.  Iteration  1 RMS(Cart)=  0.00494507 RMS(Int)=  0.00006776

    720. 

  720.  Iteration  2 RMS(Cart)=  0.00006513 RMS(Int)=  0.00000342

    721. 

  721.  Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000342

    722. 

  722.  Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X

    723. 

  723.                                  (Linear)    (Quad)   (Total)

    724. 

  724.     R1        2.60385   0.00024  -0.00006   0.00051   0.00046   2.60431

    725. 

  725.     R2        2.59164   0.00044  -0.00005   0.00090   0.00086   2.59250

    726. 

  726.     R3        2.58622  -0.00028  -0.00019  -0.00059  -0.00078   2.58543

    727. 

  727.     R4        2.58101   0.00030  -0.00008   0.00059   0.00051   2.58152

    728. 

  728.     R5        2.05238   0.00002  -0.00003   0.00006   0.00003   2.05241

    729. 

  729.     R6        2.60255   0.00003  -0.00010   0.00002  -0.00007   2.60248

    730. 

  730.     R7        2.05808   0.00002   0.00000   0.00006   0.00006   2.05814

    731. 

  731.     R8        1.83896   0.00006  -0.00020   0.00006  -0.00014   1.83882

    732. 

  732.     R9        2.57248   0.00024  -0.00015   0.00045   0.00030   2.57278

    733. 

  733.    R10        2.05210   0.00008  -0.00001   0.00024   0.00023   2.05233

    734. 

  734.    R11        2.55221   0.00032  -0.00009   0.00060   0.00050   2.55272

    735. 

  735.    R12        2.05224   0.00005   0.00000   0.00015   0.00015   2.05239

    736. 

  736.     A1        2.10318  -0.00011  -0.00001  -0.00049  -0.00051   2.10267

    737. 

  737.     A2        2.03594   0.00006   0.00006   0.00025   0.00030   2.03624

    738. 

  738.     A3        2.14406   0.00006  -0.00003   0.00024   0.00021   2.14427

    739. 

  739.     A4        2.09239   0.00001  -0.00002   0.00008   0.00005   2.09244

    740. 

  740.     A5        2.07122  -0.00001  -0.00002  -0.00005  -0.00006   2.07116

    741. 

  741.     A6        2.11957   0.00000   0.00004  -0.00002   0.00002   2.11958

    742. 

  742.     A7        2.09290   0.00011  -0.00001   0.00047   0.00046   2.09336

    743. 

  743.     A8        2.09717  -0.00007   0.00001  -0.00033  -0.00033   2.09685

    744. 

  744.     A9        2.09311  -0.00004   0.00001  -0.00013  -0.00013   2.09298

    745. 

  745.    A10        1.89406   0.00018   0.00012   0.00126   0.00138   1.89544

    746. 

  746.    A11        2.05854   0.00003   0.00006   0.00017   0.00022   2.05875

    747. 

  747.    A12        2.10056  -0.00005  -0.00003  -0.00030  -0.00033   2.10023

    748. 

  748.    A13        2.12409   0.00002  -0.00003   0.00013   0.00011   2.12420

    749. 

  749.    A14        2.05539  -0.00001   0.00003  -0.00009  -0.00006   2.05533

    750. 

  750.    A15        2.09866  -0.00001   0.00001  -0.00002  -0.00002   2.09864

    751. 

  751.    A16        2.12914   0.00001  -0.00004   0.00012   0.00007   2.12921

    752. 

  752.    A17        2.16396  -0.00003  -0.00002  -0.00014  -0.00017   2.16380

    753. 

  753.     D1       -0.00010   0.00000   0.00074   0.00095   0.00169   0.00158

    754. 

  754.     D2       -3.13773  -0.00008   0.00042  -0.00283  -0.00241  -3.14014

    755. 

  755.     D3       -3.13905   0.00006  -0.00055   0.00235   0.00180  -3.13726

    756. 

  756.     D4        0.00651  -0.00002  -0.00087  -0.00143  -0.00230   0.00420

    757. 

  757.     D5        0.00221  -0.00001   0.00034   0.00004   0.00038   0.00259

    758. 

  758.     D6        3.14040   0.00010  -0.00036   0.00398   0.00362   3.14401

    759. 

  759.     D7        3.14099  -0.00007   0.00172  -0.00145   0.00026   3.14125

    760. 

  760.     D8       -0.00401   0.00004   0.00101   0.00249   0.00350  -0.00051

    761. 

  761.     D9       -3.07898  -0.00049  -0.00101  -0.02413  -0.02514  -3.10412

    762. 

  762.    D10        0.06532  -0.00043  -0.00234  -0.02269  -0.02503   0.04030

    763. 

  763.    D11       -0.00125   0.00001  -0.00191  -0.00111  -0.00301  -0.00427

    764. 

  764.    D12        3.14037   0.00004  -0.00109   0.00147   0.00038   3.14075

    765. 

  765.    D13        3.13626   0.00009  -0.00159   0.00278   0.00120   3.13746

    766. 

  766.    D14       -0.00530   0.00013  -0.00076   0.00536   0.00460  -0.00070

    767. 

  767.    D15       -0.00285   0.00000  -0.00018  -0.00082  -0.00101  -0.00385

    768. 

  768.    D16        3.13808   0.00010   0.00021   0.00406   0.00427   3.14234

    769. 

  769.    D17       -3.14105  -0.00011   0.00052  -0.00475  -0.00424  -3.14528

    770. 

  770.    D18       -0.00012  -0.00001   0.00091   0.00013   0.00103   0.00091

    771. 

  771.    D19        0.00055  -0.00002   0.00215   0.00030   0.00246   0.00300

    772. 

  772.    D20       -3.14108  -0.00005   0.00132  -0.00231  -0.00099  -3.14207

    773. 

  773.    D21        0.00151   0.00001  -0.00110   0.00066  -0.00044   0.00107

    774. 

  774.    D22       -3.13940  -0.00009  -0.00150  -0.00431  -0.00581  -3.14521

    775. 

  775.          Item               Value     Threshold  Converged?

    776. 

  776.  Maximum Force            0.000495     0.000450     NO 

    777. 

  777.  RMS     Force            0.000153     0.000300     YES

    778. 

  778.  Maximum Displacement     0.027324     0.001800     NO 

    779. 

  779.  RMS     Displacement     0.004945     0.001200     NO 

    780. 

  780.  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

    781. 

  781. 

    782. 

  782.                     Distance matrix (angstroms):

    783. 

  783.                     1          2          3          4          5

    784. 

  784.      1  C    0.000000

    785. 

  785.      2  C    1.378140   0.000000

    786. 

  786.      3  C    1.371891   2.387270   0.000000

    787. 

  787.      4  O    1.368153   2.337437   2.406370   0.000000

    788. 

  788.      5  C    2.375232   1.366080   2.754630   3.596964   0.000000

    789. 

  789.      6  C    2.380052   2.758181   1.377175   3.651940   2.394557

    790. 

  790.      7  H    1.915194   3.148591   2.434113   0.973059   4.286796

    791. 

  791.      8  H    2.124851   1.086087   3.360548   2.527665   2.143291

    792. 

  792.      9  H    2.137466   3.374551   1.089121   2.669124   3.843737

    793. 

  793.     10  C    2.691117   2.337439   2.335476   4.057978   1.361455

    794. 

  794.     11  H    3.363506   2.131728   3.840658   4.468110   1.086048

    795. 

  795.     12  H    3.366132   3.844254   2.140768   4.541850   3.379890

    796. 

  796.                     6          7          8          9         10

    797. 

  797.      6  C    0.000000

    798. 

  798.      7  H    3.801829   0.000000

    799. 

  799.      8  H    3.843927   3.478778   0.000000

    800. 

  800.      9  H    2.139865   2.272250   4.254957   0.000000

    801. 

  801.     10  C    1.350840   4.494022   3.338109   3.328245   0.000000

    802. 

  802.     11  H    3.376317   5.243240   2.481165   4.929772   2.141804

    803. 

  803.     12  H    1.086079   4.520931   4.929995   2.467434   2.135183

    804. 

  804.                    11         12

    805. 

  805.     11  H    0.000000

    806. 

  806.     12  H    4.273057   0.000000

    807. 

  807.  Framework group  C1[X(C6H5O)]

    808. 

  808.  Deg. of freedom   30

    809. 

  809.                          Standard orientation:                         

    810. 

  810.  ---------------------------------------------------------------------

    811. 

  811.  Center     Atomic     Atomic              Coordinates (Angstroms)

    812. 

  812.  Number     Number      Type              X           Y           Z

    813. 

  813.  ---------------------------------------------------------------------

    814. 

  814.     1          6             0        0.852486   -0.019355   -0.000352

    815. 

  815.     2          6             0        0.147071   -1.203271    0.001120

    816. 

  816.     3          6             0        0.192877    1.183558   -0.001877

    817. 

  817.     4          8             0        2.217099   -0.117649   -0.003567

    818. 

  818.     5          6             0       -1.218839   -1.181826   -0.000810

    819. 

  819.     6          6             0       -1.183990    1.212477    0.001145

    820. 

  820.     7          1             0        2.592963    0.779250    0.030239

    821. 

  821.     8          1             0        0.699014   -2.138652    0.003690

    822. 

  822.     9          1             0        0.755797    2.115917   -0.005318

    823. 

  823.    10          6             0       -1.838167    0.030605    0.000962

    824. 

  824.    11          1             0       -1.781988   -2.110461   -0.000456

    825. 

  825.    12          1             0       -1.711202    2.162009   -0.000747

    826. 

  826.  ---------------------------------------------------------------------

    827. 

  827.  Rotational constants (GHZ):      5.7627182      2.8505532      1.9071831

    828. 

  828.  Isotopes: C-12,C-12,C-12,O-16,C-12,C-12,H-1,H-1,H-1,C-12,H-1,H-1

    829. 

  829.    115 basis functions      216 primitive gaussians

    830. 

  830.     25 alpha electrons       24 beta electrons

    831. 

  831.        nuclear repulsion energy       264.6888626818 Hartrees.

    832. 

  832.  Initial guess read from the read-write file:

    833. 

  833.  <S**2> of initial guess= 1.2459

    834. 

  834.  Integral accuracy reduced to 1.0D-05 until final it…
    835.

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