Dear All,
Hi,
I`m trying run single point energy calculation for benzene+H-atom and benzene+proton complexes at both of CCSD(t)/ aug-cc-pVQZ and CCSD(t)/ aug-cc-pVTZ level with TURBOMOLE V6.4, but I had output problems, it will be appreciated if you help me to fix these problems
In benzene+H-atom at CCSD(t)/ aug-cc-pVQZ
* OPTIMIZATION OF THE GROUND STATE CLUSTER AMPLITUDES *
**************************************************************************
threshold for screening of BF intermediate: 0.97E-14
start CCSD from scratch because restart not enabled
Iter. CCSD energy Norm(Omega) Norm(t1) Norm(t2) cpu wall
...........................................................................
1 -232.0885849171 0.3835334836 0.00000 0.66845 1644.12 201.96
2 -232.1311763272 0.4939449270 0.08913 0.63423 1702.32 209.92
3 -232.1633845432 0.8521039057 0.08934 0.65786 1718.85 211.90
4 -232.1432955433 0.7587278218 0.09227 0.66052 1711.85 210.42
5 -232.1665742270 1.2223047094 0.09575 0.66278 1719.62 212.16
6 -232.1766625178 1.6301454083 0.09574 0.66277 1656.21 202.15
7 -232.1716526622 1.8665838385 0.09569 0.66257 1741.03 214.09
8 -232.1691785008 2.4504113689 0.09572 0.66258 1689.66 206.79
9 -232.1803721973 3.3232453887 0.09571 0.66257 1705.53 209.42
10 -232.1744089469 3.5902634578 0.09599 0.66268 1744.36 224.67
11 -232.1783351006 3.7847133390 0.09607 0.66273 1824.53 228.68
12 -232.1705890806 0.4180063201 0.10603 0.69270 1849.74 233.94
13 -232.2326157217 0.6350095778 0.11093 0.70330 1831.12 231.56
14 -232.2057744598 0.6264851417 0.11152 0.70619 1843.81 233.19
15 -232.2296405319 0.9124126307 0.11190 0.70715 1885.24 238.85
16 -232.1749008038 0.9210509451 0.11191 0.70723 1670.63 214.87
17 -232.1836365590 0.8528836237 0.11186 0.70385 1687.95 211.42
18 -232.1891194502 1.0357308590 0.11191 0.70350 1677.35 209.23
19 -232.2108299203 1.2247070740 0.11191 0.70348 1639.47 203.75
20 -232.2045888779 1.3632684028 0.11194 0.70319 1700.47 211.80
21 -232.1981252597 1.3411099184 0.11199 0.70338 1713.07 209.89
22 -232.2116466132 0.3880352342 0.11511 0.72281 1730.88 213.30
23 -232.2829774612 0.6142088323 0.11671 0.73542 1754.02 214.43
24 -232.3447905790 1.4195576573 0.11652 0.73204 1767.75 215.63
25 -232.3546269304 1.8648062347 0.11697 0.73514 1764.47 215.25
26 -232.3761227484 2.0037688173 0.11712 0.73674 1757.70 214.81
27 -232.3737915461 2.2313942202 0.11707 0.73533 1753.57 214.45
28 -232.3636743504 2.3229502776 0.11710 0.73542 1750.20 213.17
29 -232.3599532187 2.3883169607 0.11715 0.73577 1743.35 212.15
30 -232.4616965183 3.8299832107 0.11714 0.73568 1734.29 211.13
31 -232.4351473826 3.7491435636 0.11714 0.73181 1758.60 215.03
32 -232.2098501265 0.2771522117 0.11837 0.80075 1777.43 217.36
33 -232.2425208576 0.2845411375 0.11925 0.81444 1749.14 213.77
34 -232.2923779973 0.3582116450 0.11958 0.82397 1758.19 215.26
35 -232.2763313618 0.5763302031 0.11961 0.82545 1735.94 211.29
36 -232.1887637599 0.5283760807 0.11961 0.82556 1726.31 209.91
37 -232.2457228436 0.5622083834 0.11962 0.82392 1743.00 213.05
38 -232.0473917165 0.6637134515 0.11962 0.82407 1727.66 210.09
39 -232.0534853962 0.7443483677 0.11956 0.81805 1750.81 214.24
40 -232.0636892864 0.8232487821 0.11957 0.81784 1730.77 210.93
41 -231.9735478480 1.0470801208 0.11957 0.81807 1730.71 210.30
42 -232.0677367893 0.2112844350 0.11997 0.80250 1775.03 217.02
43 -232.0418277132 0.3029797355 0.12024 0.79561 1759.54 215.16
44 -232.0559966806 0.3538455381 0.12029 0.79296 1752.86 214.56
45 -232.0595120099 0.6262060498 0.12030 0.79266 1756.76 214.10
46 -232.0729682694 0.5627425979 0.12030 0.79254 1747.38 213.58
47 -232.1027148093 0.4770499517 0.12031 0.79229 1710.31 209.33
48 -232.0883538777 0.5883494622 0.12032 0.79390 1681.58 207.64
49 -232.0325141236 0.7900730468 0.12031 0.79390 1667.96 205.65
50 -232.0249312840 0.9998137045 0.12030 0.79681 1684.47 208.62
CC equations did not converge within 50 iterations. The program will quit.
I increased the number of iterations to 150 but it was not worked!
.. 135 -232.0674134810 0.0000012481 0.11963 0.66244 214.94 23.61
136 -232.0674134808 0.0000012467 0.11963 0.66244 213.43 23.50
137 -232.0674134808 0.0000012460 0.11963 0.66244 214.81 23.64
138 -232.0674134809 0.0000012461 0.11963 0.66244 206.91 22.80
139 -232.0674134809 0.0000012460 0.11963 0.66244 213.79 23.52
140 -232.0674134809 0.0000012460 0.11963 0.66244 214.34 23.56
141 -232.0674134807 0.0000012462 0.11963 0.66244 214.26 23.50
142 -232.0674134807 0.0000012349 0.11963 0.66244 219.15 24.06
143 -232.0674134805 0.0000012248 0.11963 0.66244 217.09 23.78
144 -232.0674134806 0.0000012227 0.11963 0.66244 216.21 23.76
145 -232.0674134805 0.0000012236 0.11963 0.66244 216.72 23.85
146 -232.0674134805 0.0000012230 0.11963 0.66244 215.96 23.74
147 -232.0674134806 0.0000012226 0.11963 0.66244 215.25 23.66
148 -232.0674134806 0.0000012228 0.11963 0.66244 214.55 23.64
149 -232.0674134805 0.0000012225 0.11963 0.66244 217.18 23.89
150 -232.0674134804 0.0000012218 0.11963 0.66244 215.25 23.74
CC equations did not converge within 150 iterations.
The program will quit.
========================
internal module stack:
------------------------
ricc2
cc_solve_t0
========================
CC equations did not converge.
ricc2 ended abnormally.
And in the case of another file Ii is terminated with following error:
reading orbital data $uhfmo_alpha from file alpha .
orbital characterization : scfdump=300
self consistent orbitals required
========================
internal module stack:
------------------------
ricc2
riccmos
riccmoinp
========================
faulty orbitals:$uhfmo_alpha
ricc2 ended abnormally.