TURBOMOLE Users Forum
TURBOMOLE Modules => Ricc2 => Topic started by: ztehrani on March 31, 2015, 02:11:58 AM
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Dear all,
Hi. I have a problem in part of CCSD/avDZ calculation of coronene. you can find the control and ricc2 files as follow. Any help will be appreciated. Thanks in advanced.
Best Wishes
Zahra
ricc2 file:
......
*********************************************************************
* no explicit correlation will be included *
*********************************************************************
time in 3idx,ccsdint cpu: 4 min 43 s wall: 0 min 16 s ratio: 17.4
Calculate integrals (ia|jb) for MP2 start guess
*********************************************************************
* *
* RHF energy : -916.0247325178 *
* MP2 correlation energy (doubles) : -3.1786249529 *
* *
* Final MP2 energy : -919.2033574707 *
* *
* E(S) = -1.8238833272 E(T) = -1.3547416257 *
* E(OS) = -2.2754638691 E(SS) = -0.9031610838 *
* *
* SCS-MP2 energy : -919.0563428553 *
* (computed with C(OS) = 1.2000 and C(SS) = 0.3333) *
* *
* SOS-MP2 energy : -918.9828355476 *
* (computed with C(OS) = 1.3000) *
* *
* Norm of MP1 T2 amplitudes : 0.6501306440 *
* *
*********************************************************************
time in ccsdint cpu: 36 min 37 s wall: 1 min 54 s ratio: 19.3
**************************************************************************
* *
* OPTIMIZATION OF THE GROUND STATE CLUSTER AMPLITUDES *
* *
**************************************************************************
threshold for screening of BF intermediate: 0.63E-14
start CCSD from scratch because restart not enabled
Iter. CCSD energy Norm(Omega) Norm(t1) Norm(t2) cpu wall
...........................................................................
1 -919.1204790735 0.7477644455 0.00000 0.66526 2096.83 113.19
2 -1030.5355327876**************** 0.09441 0.69025 2137.49 115.06
3 -646.7363885879**************** 0.09442 0.66783 1873.58 100.95
4 -801.5407834422**************** 0.09442 0.66782 1570.03 85.62
5 -264.3479111886**************** 0.09442 0.66782 1515.94 82.60
6 -1117.0047248674**************** 0.09442 0.66781 1575.62 88.02
7 -967.4950114565**************** 0.09442 0.66776 1658.22 91.50
8 -475.8218853297**************** 0.09442 0.66773 1619.25 89.72
9 -819.4582433228**************** 0.09442 0.66772 1655.41 90.93
10 -491.8821708884**************** 0.09442 0.66771 1662.22 92.51
11 -918.5919968847**************** 0.09442 0.66770 1647.96 91.16
12********************************** 95.85110********** 2281.88 123.35
13********************************** 91.42496********** 2185.26 119.80
14********************************** 91.06986********** 2157.05 117.43
15********************************** 89.05600********** 2087.06 113.65
16********************************** 69.46799********** 2258.32 123.63
17********************************** 59.38561********** 2152.83 118.76
18********************************** 59.00942********** 2098.68 118.35
19********************************** 49.60219********** 2137.11 121.78
20********************************** 63.27890********** 2195.68 123.95
21********************************** 67.53374********** 2217.85 120.41
22********************************** ******************** 2474.62 134.30
23********************************** ******************** 2261.18 123.25
24********************************** ******************** 2219.20 121.89
25********************************** ******************** 2262.90 124.21
26********************************** ******************** 2523.75 138.20
27********************************** ******************** 2616.72 142.44
28********************************** ******************** 2351.70 130.72
29********************************** ******************** 2195.63 127.23
30********************************** ******************** 2172.46 123.41
31********************************** ******************** 2379.40 128.73
32********************************** ******************** 2214.77 121.08
33********************************** ******************** 2207.50 122.85
34********************************** ******************** 2320.75 128.12
35********************************** ******************** 2301.33 126.67
36********************************** ******************** 2383.72 131.66
37********************************** ******************** 2262.34 126.42
38********************************** ******************** 2224.60 125.56
39********************************** ******************** 2213.26 125.91
40********************************** ******************** 2562.39 142.51
41********************************** ******************** 2285.46 126.00
42********************************** ******************** 2236.44 122.44
ZERO PIVOT - MATRIX SINGULAR
control file:
$title
$operating system unix
$symmetry c1
$coord file=coord
$user-defined bonds file=coord
$atoms
c 1-3,5,7-9,11,13-15,17,19,21,23-25,27,29-31,33,35-36 \
basis =c aug-cc-pVDZ \
cbas =c aug-cc-pVDZ
h 4,6,10,12,16,18,20,22,26,28,32,34 \
basis =h aug-cc-pVDZ \
cbas =h aug-cc-pVDZ
$basis file=basis
$rundimensions
dim(fock,dens)=251994
natoms=36
nshell=276
nbf(CAO)=708
nbf(AO)=660
dim(trafo[SAO<-->AO/CAO])=804
rhfshells=1
nt1amt=31428
$scfmo file=mos
$closed shells
a 1-78 ( 2 )
$scfiterlimit 300
$scfconv 7
$thize 0.10000000E-04
$thime 5
$scfdamp start=0.300 step=0.050 min=0.100
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$scforbitalshift automatic=.1
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$optimize
internal off
cartesian on
global off
basis off logarithm
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$lock off
$maxcor 40000
$denconv 0.10000000E-06
$cbas file=auxbasis
$freeze
implicit core= 24 virt= 0
$ricc2
ccsd
conv= 6.00
oconv= 6.00
thrldp= 6.00
mxdiis= 10
maxiter= 150
lindep = 20
$actual step ricc2
$orbital_max_rnorm 0.14212169820939E-02
$last SCF energy change = -916.02473
$charge from dscf
0.000 (not to be modified here)
$dipole from dscf
x 0.00000003889408 y -0.00000000000646 z 0.00000014213873 a.u.
| dipole | = 0.0000003746 debye
$end
-
Hi,
Did you also try setting
$scftol 1d-18
like Arnim suggested earlier (http://www.turbo-forum.com/index.php/topic,931.0.html)
Best,
Antti
-
Dear Antti,
Hi. I only tested lindep = 20 that you suggested me for benzene complex and it solved the problem. but in the case of coronene I put also lindep=20 and the output was crashed with error that I sent for you. I have submitted another test with both of $scftol 1d-18 and lindep = 20 keywords in control file but it still running. I am not sure it can solve the problem or not.
Best Wishes
Zahra
-
Hi,
at first sight, the key $maxcor 40000 jumps off the page at me. Did you use the huge version? If not, you could run into integer overflows. In the not-huge serial or SMP version I would set maxcor to 11000 maximal, in the not-huge MPI version to about 75% of the available memory per cpu (also not over 11000).
Cheers,
Arnim
-
Dear Arnim,
Hi
I used this allocated memory before and It's worked! I think the problem for this job is not related to the memory. I modified the control file based on link that you mentioned before and it still running. but I have another problem!
Based on the following output file I should increase the number of iteration for complex of coronene with proton but I do not know how I can restart CC part of RICC2/CCSD(T) job. would you pleas help me in this case? any helps will be appreciated.
best wishes
Zahara
**************************************************************************
* *
* OPTIMIZATION OF THE GROUND STATE CLUSTER AMPLITUDES *
* *
**************************************************************************
threshold for screening of BF intermediate: 0.59E-14
start CCSD from scratch because restart not enabled
Iter. CCSD energy Norm(Omega) Norm(t1) Norm(t2) cpu wall
...........................................................................
1 -919.4531694363 0.7796439599 0.00000 0.67625 2052.89 110.90
2 -919.5340637899 0.4099561392 0.11655 0.68260 2054.04 111.05
3 -919.6412351684 0.3697371473 0.10831 0.71070 2052.52 111.01
4 -919.6318148035 0.1880351694 0.11493 0.72436 2011.22 108.90
5 -919.6732392979 0.1756917846 0.12073 0.73198 2180.89 119.42
6 -919.7562520785 0.7161639869 0.12263 0.73572 2034.21 111.05
7 -919.7091341722 0.4956571377 0.12553 0.73694 2063.77 112.00
8 -919.7454101642 0.8301923171 0.12577 0.73724 2054.80 112.21
9 -919.7166846638 0.7327171375 0.12698 0.73801 2035.74 114.53
10 -919.7320098633 1.2282282091 0.12712 0.73819 1997.19 113.44
11 -919.7097749773 1.2564483765 0.12712 0.73758 2045.09 111.98
12 -919.6247507370 0.0757013162 0.13429 0.78214 2154.36 118.37
13 -918.5361373848 2.8517920356 0.13656 0.79032 2145.69 119.46
14 -918.8028465618 2.0789171839 0.13660 0.77409 2016.92 111.78
15 -918.5167015735 5.3274930878 0.13661 0.77305 2009.44 111.86
16 -918.5795109427 5.1289879848 0.13647 0.76991 2069.05 113.37
17 -918.5399228832 5.6956469894 0.13639 0.76972 2086.86 116.12
18 -918.4976019588 6.8922866989 0.13639 0.76966 2014.74 112.22
19 -918.4952530427 6.9650538094 0.13637 0.76985 2083.69 116.23
20 -918.5458923145 6.5302518492 0.13637 0.76977 2015.38 115.64
21 -918.5381018536 7.4071517708 0.13637 0.76981 2070.64 114.22
22 -919.5521271485 0.3270127819 0.13913 0.79894 2131.47 116.54
23 -919.6836390050 0.1744515752 0.14055 0.80239 2141.45 118.75
24 -919.5428013894 0.1409829819 0.14188 0.81685 2139.55 118.08
25 -919.5643875087 0.0922631171 0.14272 0.82075 2104.86 117.90
26 -918.1746828495 3.8328465661 0.14305 0.82228 2199.86 122.08
27 -918.4750571589 2.9845726778 0.14283 0.80205 2235.54 125.12
28 -918.7975205606 2.0985957678 0.14271 0.77893 2364.90 131.32
29 -918.8288818374 2.1707876475 0.14277 0.77199 2056.10 117.86
30 -918.9274217241 2.1060200623 0.14263 0.76039 2272.20 133.04
31 -918.9488408567 2.3454783250 0.14260 0.75455 2064.32 114.51
32 -919.5692218276 0.1162126932 0.14323 0.72669 2235.71 123.26
33 -919.6087725050 0.0649494217 0.14369 0.72806 2134.80 118.55
34 -919.3898530319 0.4485219799 0.14404 0.73525 2142.17 119.37
35 -919.4892473373 0.2094586022 0.14403 0.72792 2123.93 117.83
36 -919.5040798644 0.2492731465 0.14403 0.72795 1958.45 109.23
37 -919.5303985586 0.2721397932 0.14405 0.72797 2091.15 118.90
38 -919.5595597354 0.3826640501 0.14406 0.72796 2299.56 129.53
39 -919.5752576722 0.4411203145 0.14406 0.72804 2085.42 121.09
40 -919.5631287601 0.4468845200 0.14406 0.72786 2091.25 123.00
41 -919.5510602879 0.4406103796 0.14406 0.72761 2072.32 113.91
42 -919.5821938736 0.0825613075 0.14430 0.73481 2188.48 121.90
43 -919.3450819963 0.5888192770 0.14446 0.73696 2173.64 119.06
44 -919.4520864162 0.3105884647 0.14446 0.72933 2107.19 115.28
45 -919.5099427313 0.2458274516 0.14450 0.72427 2101.35 115.18
46 -919.4856455897 0.4928502615 0.14451 0.72356 2059.27 114.07
47 -919.4432061192 0.4850841607 0.14450 0.72696 2095.69 117.30
48 -919.4537211943 0.3885547175 0.14453 0.72765 2222.90 124.38
49 -919.4655700898 0.3342007376 0.14455 0.72880 2106.14 121.24
50 -919.4900467082 0.2882931669 0.14454 0.72914 2018.66 119.03
51 -919.5055076759 0.2608951010 0.14455 0.72930 1988.78 108.99
52 -919.5821674157 0.0440941985 0.14466 0.72545 2101.72 115.31
53 -919.4790387212 0.2561451072 0.14474 0.72695 2294.12 127.12
54 -919.5213128631 0.1566158384 0.14476 0.72419 2079.43 116.30
55 -919.5154326831 0.2224494754 0.14476 0.72391 2041.07 112.21
56 -919.5208448906 0.1619280038 0.14475 0.72449 2070.97 113.23
57 -919.5366302344 0.1465856227 0.14476 0.72459 2081.43 117.35
58 -919.5461898133 0.1841180469 0.14476 0.72456 2032.00 116.35
59 -919.5358529720 0.5957025430 0.14476 0.72456 2118.08 120.32
60 -919.5374821681 0.7326169682 0.14476 0.72458 2110.75 124.64
61 -919.5372732720 0.7021071721 0.14476 0.72458 2059.62 113.21
62 -919.5839810170 0.0236221076 0.14482 0.73660 2110.78 117.23
63 -919.3248562740 0.6612370535 0.14487 0.73787 2357.72 133.40
64 -919.4049778301 0.4362670980 0.14487 0.73255 2168.88 121.88
65 -919.4011385426 0.6015940066 0.14487 0.72960 2104.99 118.07
66 -919.4546330830 0.3654016863 0.14487 0.72968 1991.92 114.24
67 -919.4772568726 0.2670163804 0.14487 0.73017 2055.18 115.78
68 -919.4534033068 0.5379820776 0.14488 0.72924 2206.05 125.79
69 -919.4226336954 1.2450655388 0.14488 0.72914 2010.97 114.29
70 -919.4269747515 1.2076173867 0.14487 0.72914 2053.93 116.56
71 -919.4214050519 1.3385314473 0.14488 0.72911 2132.65 117.56
72 -919.5876298379 0.0309276063 0.14491 0.74074 2411.15 131.47
73 -919.2602634318 0.8438932395 0.14494 0.74261 2146.18 119.70
74 -919.3490134973 0.5920230206 0.14494 0.73671 2172.63 120.20
75 -919.4277808544 0.4192308309 0.14494 0.73075 2160.97 119.45
76 -919.4040950554 0.6102315308 0.14494 0.73005 2060.52 114.93
77 -919.4411742912 0.3660248178 0.14494 0.73057 2177.58 123.29
78 -919.4435119536 0.3999275520 0.14495 0.72991 2096.15 119.96
79 -919.4387061261 0.6057086645 0.14494 0.72886 2063.85 120.14
80 -919.4127857538 1.1604684642 0.14494 0.72834 2041.50 118.42
81 -919.4016094857 1.0508357516 0.14494 0.72836 2139.58 118.05
82 -919.5879744776 0.0282861392 0.14497 0.73075 2181.43 120.93
83 -919.3925117690 0.4795495482 0.14499 0.73282 2192.02 120.59
84 -919.4698698653 0.2718085572 0.14499 0.72806 2129.22 119.25
85 -919.3207621239 1.6747771169 0.14499 0.72793 2005.97 110.41
86 -919.3756209045 0.9613454042 0.14499 0.72896 2057.45 113.06
87 -919.3940362175 0.8322919922 0.14499 0.72897 2010.92 113.33
88 -919.3903841510 0.7971340401 0.14499 0.72894 2061.57 117.48
89 -919.3890748331 0.8312070072 0.14499 0.72882 2063.12 118.55
90 -919.3614942338 1.2660670469 0.14499 0.72875 1992.77 115.45
91 -919.3373366676 1.6178748679 0.14499 0.72830 2178.33 118.97
92 -919.5922912336 0.0340176153 0.14500 0.73678 2107.72 116.77
93 -919.3082011096 0.7047369912 0.14499 0.73952 2171.30 120.31
94 -919.4590679257 0.2900669224 0.14500 0.72900 2130.43 117.52
95 -919.5161491961 0.1916691324 0.14500 0.72432 2123.98 116.62
96 -919.5041605688 0.3083657985 0.14500 0.72389 2136.38 118.41
97 -919.5558702596 0.2598640424 0.14500 0.72390 2046.83 114.41
98 -919.5055000571 0.4850227564 0.14500 0.72390 1919.70 112.50
99 -919.5090576906 0.3937863012 0.14500 0.72427 2171.23 125.13
100 -919.4858405790 0.9070288020 0.14500 0.72422 1994.77 117.26
101 -919.4858392420 1.2692024222 0.14500 0.72423 2338.40 127.83
102 -919.5857946619 0.0179234473 0.14501 0.74508 2102.67 116.86
103 -919.1997722753 1.0125887222 0.14503 0.74665 2289.60 126.30
104 -919.3243015849 0.6538369272 0.14503 0.73853 2106.87 117.85
105 -919.3422077420 0.7413610372 0.14503 0.73415 2159.27 120.88
106 -919.4571387082 0.4444933275 0.14503 0.72721 2147.72 120.51
107 -919.4656649688 0.5844122262 0.14502 0.72541 2059.60 114.78
108 -919.4423396212 0.9062350517 0.14502 0.72541 2029.67 116.02
109 -919.4225527150 1.0885579199 0.14502 0.72539 2096.18 120.16
110 -919.4603748445 0.7589937496 0.14503 0.72545 1973.58 115.90
111 -919.4474430729 0.9433631050 0.14503 0.72542 2087.68 115.30
112 -919.5778867275 0.0180547292 0.14503 0.73148 2180.68 119.56
113 -919.4038098261 0.4658568399 0.14502 0.73205 2097.18 115.89
114 -919.4696307782 0.2808019764 0.14503 0.72752 2113.90 119.57
115 -919.5039834569 0.2197368912 0.14503 0.72453 2153.27 119.66
116 -919.4939335914 0.3688172905 0.14503 0.72396 2118.78 118.84
117 -919.4913130387 0.5090523391 0.14503 0.72392 2011.18 114.60
118 -919.4949867831 0.5350319474 0.14503 0.72397 2077.30 119.04
119 -919.5046731904 0.4311075618 0.14503 0.72398 2019.12 116.29
120 -919.5144803251 0.4651686818 0.14503 0.72400 2058.32 121.33
121 -919.5119593299 0.4472595669 0.14503 0.72400 1981.45 109.07
122 -919.5815971122 0.0153009328 0.14503 0.72586 2047.07 111.89
123 -919.4771100791 0.2696210042 0.14503 0.72667 2226.15 123.72
124 -919.5168723508 0.1574231004 0.14503 0.72452 2170.35 122.16
125 -919.5019816248 0.3749575813 0.14503 0.72436 2184.87 121.00
126 -919.4951386060 0.5792439855 0.14503 0.72437 1968.97 111.82
127 -919.4926231365 0.5958519303 0.14503 0.72432 2019.83 114.60
128 -919.4883023797 0.6606536784 0.14503 0.72416 2136.28 121.43
129 -919.4883695475 0.8572396783 0.14503 0.72396 2092.65 121.77
130 -919.4874084348 0.9620817944 0.14503 0.72392 2167.83 127.25
131 -919.4793551061 1.0045512378 0.14503 0.72392 2045.20 113.83
132 -919.5772154438 0.0197466883 0.14503 0.73537 2125.45 118.16
133 -919.3434925461 0.6379176000 0.14503 0.73577 2152.43 121.34
134 -919.4346344513 0.3765629581 0.14503 0.72994 2244.50 125.63
135 -919.4348619604 0.4638722680 0.14503 0.72827 2095.70 116.73
136 -919.4696394576 0.6161438533 0.14503 0.72832 2119.70 117.06
137 -919.4429251151 0.8911015226 0.14503 0.72741 2152.70 119.10
138 -919.4592814697 0.9200505422 0.14503 0.72750 1976.23 112.20
139 -919.4534403410 1.0528242406 0.14503 0.72706 2032.67 114.99
140 -919.4369861669 1.3706276301 0.14503 0.72702 2154.27 127.92
141 -919.4295167590 1.4360739209 0.14503 0.72699 2018.23 110.87
142 -919.5935113787 0.0287152884 0.14503 0.74350 2145.17 117.46
143 -919.2154702589 0.9772001157 0.14504 0.74601 2149.77 117.40
144 -919.3451774317 0.6123233462 0.14503 0.73707 2207.43 122.03
145 -919.4384525645 0.3610504371 0.14504 0.73034 2037.20 113.61
146 -919.4555424054 0.3863249591 0.14504 0.72743 2083.87 114.38
147 -919.4639936699 0.6168999423 0.14504 0.72487 2007.13 110.58
148 -919.4534286991 1.1064505718 0.14504 0.72422 2088.30 116.74
149 -919.4383768407 1.1558799941 0.14504 0.72423 2010.50 113.41
150 -919.4343685869 1.3665352086 0.14504 0.72414 2121.27 122.08
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
-
Dear all,
Hi, I had to kill the job for coronene because it has the same problem in predication of CCSD energy in iteration cycles. I used both the following keywords in control file as you told me before. but they are not worked.
$scftol 1d-18
$ricc2
lindep = 20
It will be appreciated if you let me know your comments in this case.
Best Wishes
Zahra
**************************************************************************
* *
* OPTIMIZATION OF THE GROUND STATE CLUSTER AMPLITUDES *
* *
**************************************************************************
threshold for screening of BF intermediate: 0.10E-17
start CCSD from scratch because restart not enabled
Iter. CCSD energy Norm(Omega) Norm(t1) Norm(t2) cpu wall
...........................................................................
1 -919.1203279574 0.2538000522 0.00000 0.66528 1623.44 122.89
2 -930.276797768312992.2952026357 0.09441 0.66102 1586.93 119.69
3 -919.5693845331 397.2243418958 0.09442 0.65825 1506.32 113.92
4 -919.2813972172 59.1044940334 0.09443 0.65814 1546.95 117.24
5 -920.3745304723 1342.2752222005 0.09434 0.65883 1528.26 115.95
6 -929.672690796212186.1313639918 0.09299 0.66829 1534.64 117.61
7 -921.6953553454 2300.5306444623 0.09114 0.67979 1574.56 119.94
8 -919.9516724552 235.2594177488 0.09093 0.68087 1473.36 113.66
9 -921.5669071280 2382.6962164207 0.09065 0.68188 1586.65 122.47
10 -919.8317561686 908.2542162979 0.09014 0.68342 1536.32 121.78
11 -919.1675963419 134.3741384490 0.09008 0.68353 1573.15 121.35
12 -78695.7772080127**************** 0.09728 5.28165 1647.51 125.60
13 -3329.1981125051**************** 0.09732 1.44177 1534.05 117.77
14 -1032.5792513997**************** 0.09733 1.15650 1514.87 115.71
15 -908.620921349812695.9203171579 0.09732 1.14096 1530.66 116.71
16 -917.396979133316800.7871813772 0.09733 1.14163 1584.95 121.31
17 -931.492351134517541.6472794117 0.09733 1.14025 1563.45 121.31
18 -1017.9636221001**************** 0.09733 1.12637 1523.02 121.21
19 -1462.2976872638**************** 0.09732 0.99872 1563.27 126.46
20 -1001.259479170796230.0821862079 0.09730 0.79458 1635.61 131.64
21 -921.9397195535 5877.8083204142 0.09729 0.77618 1518.00 116.35
22********************************** 0.10562 37.25580 1584.25 121.25
23 -80015.8659262451**************** 0.10304 8.05732 1582.38 122.79
24 -5103.0105225851**************** 0.10272 6.29324 1568.12 121.39
25 -1705.5283672835**************** 0.10287 6.16171 1563.14 123.12
26 -955.2058059977**************** 0.10297 6.12305 1661.75 128.89
27 -793.9199957154**************** 0.10298 6.11903 1533.28 119.28
19 -1462.2976872638**************** 0.09732 0.99872 1563.27 126.46
20 -1001.259479170796230.0821862079 0.09730 0.79458 1635.61 131.64
21 -921.9397195535 5877.8083204142 0.09729 0.77618 1518.00 116.35
22********************************** 0.10562 37.25580 1584.25 121.25
23 -80015.8659262451**************** 0.10304 8.05732 1582.38 122.79
24 -5103.0105225851**************** 0.10272 6.29324 1568.12 121.39
25 -1705.5283672835**************** 0.10287 6.16171 1563.14 123.12
26 -955.2058059977**************** 0.10297 6.12305 1661.75 128.89
27 -793.9199957154**************** 0.10298 6.11903 1533.28 119.28
28 119.28
-
aug-cc-pVDZ is a very strange basis set for coronene. Probably close to linear dependence. I suggest that you decrease scftol to 10^-20.