g09 在linux上运行了19天，最后还是报错了！.rwf 文件最大到了3740G。这个计算前后已经尝试了两个月，还是没有搞定，请高手指点！运行脚本：
#!/bin/csh -fx
#PBS -S /bin/csh -V #PBS -r n #PBS -l nodes=1:ppn=1 #PBS -l walltime=2300:59:00 #PBS -N WRF_700 #PBS -j oe #PBS -q hpca
#export g09root=/home/lyl/WORK4/zhaodc/yjj/ #source ${g09root}/g09/bsd/g09.profile #export GAUSS_SCRDIR=${g09root}/BA/
#limit coredumpsize 1000000 #limit stacksize unlimited
cd /home/lyl/WORK4/zhaodc/yjj/BA/ g09 Ba700.gjf |& tee g09_700.log
报错信息为：
Error: segmentation violation, address not mapped to object rax 00002afd22862a30, rbx 00000000c21d49c1, rcx fffffffe10ea4e00 rdx 00002b0362822a30, rsp 00007ffed95ff840, rbp 00007ffed95ffb10 rsi 00002afd22862a30, rdi fffffffe10ea4e08, r8 00002b0362822a30 r9 0000000000000000, r10 0000000000000000, r11 0000000000000000 r12 00002b0362822a30, r13 fffffffe10ea4e08, r14 00000000c21d49c1 r15 00000000c21d49c1 --- traceback not available
下面是Ba700.gjf文件内容：
%mem=50GB
# mp2/cc-pvdz geom=connectivity polar
Title Card Required
0 1
C -39.82620000 3.06240000 4.38790000
C -39.22020000 1.64680000 4.38870000
C -37.69120000 1.46370000 4.38970000
C -36.76810000 2.69640000 4.38570000
C -37.37400000 4.11210000 4.37960000
C -38.90320000 4.29500000 4.38320000
C -36.45090000 5.34470000 4.36990000
C -34.92190000 5.16160000 4.36780000
C -34.31590000 3.74590000 4.37670000
C -35.23900000 2.51330000 4.38540000
C -32.78690000 3.56290000 4.37610000
C -31.86390000 4.79540000 4.36550000
C -32.46980000 6.21120000 4.35540000
C -33.99890000 6.39420000 4.35650000
C -37.08530000 0.04800000 4.39210000
C -38.00830000 -1.18470000 4.38930000
C -39.53740000 -1.00160000 4.38530000
C -40.14340000 0.41420000 4.38660000
C -35.55630000 -0.13520000 4.39460000
C -34.63310000 1.09750000 4.39230000
C -33.10400000 0.91450000 4.39260000
C -32.18090000 2.14720000 4.38470000
C -30.33470000 4.61220000 4.36450000
C -29.72880000 3.19650000 4.37290000
C -30.65180000 1.96400000 4.38310000
C -40.46040000 -2.23430000 4.37900000
C -39.85430000 -3.65000000 4.37530000
C -38.32520000 -3.83310000 4.37760000
C -37.40230000 -2.60050000 4.38630000
C -35.87330000 -2.78350000 4.38850000
C -34.95020000 -1.55090000 4.39510000
C -33.42120000 -1.73400000 4.39610000
C -32.49800000 -0.50120000 4.39620000
C -30.96900000 -0.68430000 4.39480000
C -30.04590000 0.54840000 4.38930000
C -28.51680000 0.36530000 4.38610000
C -27.59360000 1.59790000 4.37730000
C -28.19970000 3.01350000 4.37050000
C -37.71950000 -5.24880000 4.36840000
C -36.19030000 -5.43180000 4.36690000
C -35.26720000 -4.19930000 4.37970000
C -33.73820000 -4.38220000 4.38020000
C -32.81510000 -3.14960000 4.39050000
C -31.28600000 -3.33270000 4.39040000
C -30.36300000 -2.10000000 4.39420000
C -28.83400000 -2.28310000 4.39250000
C -27.91090000 -1.05040000 4.38980000
C -35.58430000 -6.84750000 4.35020000
C -34.05530000 -7.03060000 4.34980000
C -33.13220000 -5.79800000 4.36700000
C -31.60310000 -5.98100000 4.36980000
C -30.67990000 -4.74850000 4.38250000
C -29.15080000 -4.93170000 4.38460000
C -28.22800000 -3.69890000 4.39030000
H -40.95810000 3.19790000 4.38960000
H -39.35190000 5.34310000 4.38110000
H -36.89940000 6.39270000 4.36370000
H -31.78640000 7.12360000 4.34800000
H -34.44750000 7.44220000 4.34980000
H -41.27540000 0.54980000 4.38600000
H -29.65130000 5.52460000 4.35660000
H -41.59230000 -2.09880000 4.37600000
H -40.53760000 -4.56250000 4.36990000
H -26.46170000 1.46240000 4.37490000
H -27.51650000 3.92610000 4.36290000
H -38.40280000 -6.16110000 4.36110000
H -26.77900000 -1.18590000 4.38910000
H -36.26770000 -7.75980000 4.33900000
H -33.60660000 -8.07840000 4.33810000
H -31.15450000 -7.02890000 4.36120000
H -28.70220000 -5.97970000 4.38120000
H -27.09610000 -3.83430000 4.39150000
1 2 1.0 6 2.0 55 1.0
2 3 1.0 18 2.0
3 4 1.0 15 2.0
4 5 1.0 10 2.0
5 6 1.0 7 2.0
6 56 1.0
7 8 1.0 57 1.0
8 9 1.0 14 2.0
9 10 1.0 11 2.0
10 20 1.0
11 12 1.0 22 1.0
12 13 2.0 23 1.0
13 14 1.0 58 1.0
14 59 1.0
15 16 1.0 19 1.0
16 17 1.0 29 2.0
17 18 1.0 26 2.0
18 60 1.0
19 20 1.0 31 2.0
20 21 2.0
21 22 1.0 33 1.0
22 25 2.0
23 24 2.0 61 1.0
24 25 1.0 38 1.0
25 35 1.0
26 27 1.0 62 1.0
27 28 2.0 63 1.0
28 29 1.0 39 1.0
29 30 1.0
30 31 1.0 41 2.0
31 32 1.0
32 33 1.0 43 2.0
33 34 2.0
34 35 1.0 45 1.0
35 36 2.0
36 37 1.0 47 1.0
37 38 2.0 64 1.0
38 65 1.0
39 40 2.0 66 1.0
40 41 1.0 48 1.0
41 42 1.0
42 43 1.0 50 2.0
43 44 1.0
44 45 2.0 52 1.0
45 46 1.0
46 47 2.0 54 1.0
47 67 1.0
48 49 2.0 68 1.0
49 50 1.0 69 1.0
50 51 1.0
51 52 2.0 70 1.0
52 53 1.0
53 54 2.0 71 1.0
54 72 1.0
55
56
57
58
59
下面是输出内容：
Entering Gaussian System, Link 0=g09
Input=Ba700.gjf
Output=Ba700.log
Initial command:
/home/lyl/WORK4/zhaodc/yjj//g09/l1.exe /home/lyl/WORK4/zhaodc/yjj//BA/Gau-16321.inp -scrdir=/home/lyl/WORK4/zhaodc/yjj//BA/
Entering Link 1 = /home/lyl/WORK4/zhaodc/yjj//g09/l1.exe PID= 16323.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision B.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
******************************************
Gaussian 09: EM64L-G09RevB.01 12-Aug-2010
25-Feb-2020
******************************************
%mem=50GB
-------------------------------------
# mp2/cc-pvdz geom=connectivity polar
-------------------------------------
1/38=1,57=2/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=9,16=1,25=1,30=1,71=2/1,2,3;
4//1;
5/5=2,38=5,98=1/2;
8/6=4,8=1,10=1,19=10,30=-1/1;
9/15=5,16=-3/6;
10/6=2,13=10,21=1/2;
8/6=4,8=1,10=1,19=10,30=-1/11,4;
10/5=1,20=4/2;
11/12=2,14=10,16=1,17=2,28=-2,32=3,42=3/12;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -39.8262 3.0624 4.3879
C -39.2202 1.6468 4.3887
C -37.6912 1.4637 4.3897
C -36.7681 2.6964 4.3857
C -37.374 4.1121 4.3796
C -38.9032 4.295 4.3832
C -36.4509 5.3447 4.3699
C -34.9219 5.1616 4.3678
C -34.3159 3.7459 4.3767
C -35.239 2.5133 4.3854
C -32.7869 3.5629 4.3761
C -31.8639 4.7954 4.3655
C -32.4698 6.2112 4.3554
C -33.9989 6.3942 4.3565
C -37.0853 0.048 4.3921
C -38.0083 -1.1847 4.3893
C -39.5374 -1.0016 4.3853
C -40.1434 0.4142 4.3866
C -35.5563 -0.1352 4.3946
C -34.6331 1.0975 4.3923
C -33.104 0.9145 4.3926
C -32.1809 2.1472 4.3847
C -30.3347 4.6122 4.3645
C -29.7288 3.1965 4.3729
C -30.6518 1.964 4.3831
C -40.4604 -2.2343 4.379
C -39.8543 -3.65 4.3753
C -38.3252 -3.8331 4.3776
C -37.4023 -2.6005 4.3863
C -35.8733 -2.7835 4.3885
C -34.9502 -1.5509 4.3951
C -33.4212 -1.734 4.3961
C -32.498 -0.5012 4.3962
C -30.969 -0.6843 4.3948
C -30.0459 0.5484 4.3893
C -28.5168 0.3653 4.3861
C -27.5936 1.5979 4.3773
C -28.1997 3.0135 4.3705
C -37.7195 -5.2488 4.3684
C -36.1903 -5.4318 4.3669
C -35.2672 -4.1993 4.3797
C -33.7382 -4.3822 4.3802
C -32.8151 -3.1496 4.3905
C -31.286 -3.3327 4.3904
C -30.363 -2.1 4.3942
C -28.834 -2.2831 4.3925
C -27.9109 -1.0504 4.3898
C -35.5843 -6.8475 4.3502
C -34.0553 -7.0306 4.3498
C -33.1322 -5.798 4.367
C -31.6031 -5.981 4.3698
C -30.6799 -4.7485 4.3825
C -29.1508 -4.9317 4.3846
C -28.228 -3.6989 4.3903
H -40.9581 3.1979 4.3896
H -39.3519 5.3431 4.3811
H -36.8994 6.3927 4.3637
H -31.7864 7.1236 4.348
H -34.4475 7.4422 4.3498
H -41.2754 0.5498 4.386
H -29.6513 5.5246 4.3566
H -41.5923 -2.0988 4.376
H -40.5376 -4.5625 4.3699
H -26.4617 1.4624 4.3749
H -27.5165 3.9261 4.3629
H -38.4028 -6.1611 4.3611
H -26.779 -1.1859 4.3891
H -36.2677 -7.7598 4.339
H -33.6066 -8.0784 4.3381
H -31.1545 -7.0289 4.3612
H -28.7022 -5.9797 4.3812
H -27.0961 -3.8343 4.3915
Stoichiometry C54H18
Framework group C1[X(C54H18)]
Deg. of freedom 210
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -6.042462 -2.923523 -0.007755
2 6 0 -5.329147 -1.558847 -0.008555
3 6 0 -3.790582 -1.494152 -0.009555
4 6 0 -2.965248 -2.794339 -0.005555
5 6 0 -3.678472 -4.159123 0.000545
6 6 0 -5.217220 -4.223603 -0.003055
7 6 0 -2.853130 -5.459210 0.010245
8 6 0 -1.314566 -5.394515 0.012345
9 6 0 -0.601243 -4.029739 0.003445
10 6 0 -1.426584 -2.729651 -0.005255
11 6 0 0.937314 -3.965143 0.004045
12 6 0 1.762563 -5.265123 0.014645
13 6 0 1.049332 -6.630006 0.024745
14 6 0 -0.489324 -6.694595 0.023645
15 6 0 -3.077359 -0.129368 -0.011955
16 6 0 -3.902592 1.170811 -0.009155
17 6 0 -5.441257 1.106123 -0.005155
18 6 0 -6.154587 -0.258752 -0.006455
19 6 0 -1.538786 -0.064573 -0.014455
20 6 0 -0.713353 -1.364768 -0.012155
21 6 0 0.825304 -1.300180 -0.012455
22 6 0 1.650637 -2.600367 -0.004555
23 6 0 3.301335 -5.200343 0.015645
24 6 0 4.014559 -3.835560 0.007245
25 6 0 3.189309 -2.535580 -0.002955
26 6 0 -6.266491 2.406303 0.001145
27 6 0 -5.553068 3.771071 0.004845
28 6 0 -4.014404 3.835759 0.002545
29 6 0 -3.189262 2.535687 -0.006155
30 6 0 -1.650705 2.600283 -0.008355
31 6 0 -0.825363 1.300195 -0.014955
32 6 0 0.713201 1.364891 -0.015955
33 6 0 1.538627 0.064596 -0.016055
34 6 0 3.077191 0.129291 -0.014655
35 6 0 3.902525 -1.170896 -0.009155
36 6 0 5.441189 -1.106208 -0.005955
37 6 0 6.266630 -2.406303 0.002845
38 6 0 5.553215 -3.770972 0.009645
39 6 0 -3.301380 5.200558 0.011745
40 6 0 -1.762623 5.265139 0.013245
41 6 0 -0.937274 3.965150 0.000445
42 6 0 0.601275 4.029647 -0.000055
43 6 0 1.426616 2.729559 -0.010355
44 6 0 2.965281 2.794247 -0.010255
45 6 0 3.790514 1.494067 -0.014055
46 6 0 5.329079 1.558763 -0.012355
47 6 0 6.154413 0.258575 -0.009655
48 6 0 -1.049300 6.629914 0.029945
49 6 0 0.489264 6.694610 0.030345
50 6 0 1.314606 5.394522 0.013145
51 6 0 2.853262 5.459110 0.010345
52 6 0 3.678711 4.159115 -0.002355
53 6 0 5.217383 4.223902 -0.004455
54 6 0 6.042410 2.923638 -0.010155
55 1 0 -7.181439 -2.971370 -0.009455
56 1 0 -5.745376 -5.233998 -0.000955
57 1 0 -3.381079 -6.469521 0.016445
58 1 0 1.660369 -7.592370 0.032145
59 1 0 -1.017372 -7.704897 0.030345
60 1 0 -7.293672 -0.306691 -0.005855
61 1 0 3.912372 -6.162707 0.023545
62 1 0 -7.405468 2.358456 0.004145
63 1 0 -6.163997 4.733527 0.010245
64 1 0 7.405607 -2.358457 0.005245
65 1 0 6.164037 -4.733519 0.017245
66 1 0 -3.912324 6.162814 0.019045
67 1 0 7.293390 0.306422 -0.008955
68 1 0 -1.660344 7.592178 0.041145
69 1 0 1.017397 7.704705 0.042045
70 1 0 3.381303 6.469313 0.018945
71 1 0 5.745431 5.234205 -0.001055
72 1 0 7.181379 2.971385 -0.011355
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0562889 0.0562865 0.0281442
Standard basis: CC-pVDZ (5D, 7F)
There are 846 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
846 basis functions, 1908 primitive gaussians, 900 cartesian basis functions
171 alpha electrons 171 beta electrons
nuclear repulsion energy 5937.3820508339 Hartrees.
NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T
One-electron integrals computed using PRISM.
NBasis= 846 RedAO= T NBF= 846
NBsUse= 846 1.00D-06 NBFU= 846
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Problem detected with inexpensive integrals.
Switching to full accuracy and repeating last cycle.
SCF Done: E(RHF) = -2054.85079135 A.U. after 14 cycles
Convg = 0.9317D-08 -V/T = 2.0105
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 55 846
NBasis= 846 NAE= 171 NBE= 171 NFC= 54 NFV= 0
NROrb= 792 NOA= 117 NOB= 117 NVA= 675 NVB= 675
**** Warning!!: The largest alpha MO coefficient is 0.28878323D+02
Disk-based method using ON**2 memory for117 occupieds at a time.
Permanent disk used for amplitudes= 16629279750 words.
Estimated scratch disk usage=106452718816 words.
Actual scratch disk usage=100102018272 words.
JobTyp=1 Pass 1: I= 55 to 171 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4886193404D+00 E2= -0.1033109006D+01
alpha-beta T2 = 0.2258350295D+01 E2= -0.5173713832D+01
beta-beta T2 = 0.4886193404D+00 E2= -0.1033109006D+01
ANorm= 0.2058054658D+01
E2 = -0.7239931845D+01 EUMP2 = -0.20620907231978D+04
Differentiating once with respect to electric field.
with respect to dipole field.
Electric field/nuclear overlap derivatives assumed to be zero.
There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0.
3 vectors produced by pass 0 Test12= 3.85D-12 3.33D-08 XBig12= 1.11D+03 1.49D+01.
AX will form 3 AO Fock derivatives at one time.
3 vectors produced by pass 1 Test12= 3.85D-12 3.33D-08 XBig12= 7.09D+01 1.08D+00.
3 vectors produced by pass 2 Test12= 3.85D-12 3.33D-08 XBig12= 1.12D+01 8.43D-01.
3 vectors produced by pass 3 Test12= 3.85D-12 3.33D-08 XBig12= 2.22D+00 2.28D-01.
3 vectors produced by pass 4 Test12= 3.85D-12 3.33D-08 XBig12= 5.57D-01 1.50D-01.
3 vectors produced by pass 5 Test12= 3.85D-12 3.33D-08 XBig12= 1.43D-01 6.89D-02.
3 vectors produced by pass 6 Test12= 3.85D-12 3.33D-08 XBig12= 1.39D-02 1.77D-02.
3 vectors produced by pass 7 Test12= 3.85D-12 3.33D-08 XBig12= 3.94D-03 1.08D-02.
3 vectors produced by pass 8 Test12= 3.85D-12 3.33D-08 XBig12= 5.57D-04 2.95D-03.
3 vectors produced by pass 9 Test12= 3.85D-12 3.33D-08 XBig12= 4.61D-05 9.72D-04.
3 vectors produced by pass 10 Test12= 3.85D-12 3.33D-08 XBig12= 1.31D-05 5.56D-04.
3 vectors produced by pass 11 Test12= 3.85D-12 3.33D-08 XBig12= 2.10D-06 2.96D-04.
3 vectors produced by pass 12 Test12= 3.85D-12 3.33D-08 XBig12= 2.02D-07 4.46D-05.
3 vectors produced by pass 13 Test12= 3.85D-12 3.33D-08 XBig12= 3.69D-08 2.68D-05.
3 vectors produced by pass 14 Test12= 3.85D-12 3.33D-08 XBig12= 1.35D-09 3.53D-06.
3 vectors produced by pass 15 Test12= 3.85D-12 3.33D-08 XBig12= 1.32D-10 1.52D-06.
3 vectors produced by pass 16 Test12= 3.85D-12 3.33D-08 XBig12= 2.17D-11 5.49D-07.
3 vectors produced by pass 17 Test12= 3.85D-12 3.33D-08 XBig12= 2.41D-12 3.79D-07.
2 vectors produced by pass 18 Test12= 3.85D-12 3.33D-08 XBig12= 5.11D-13 2.10D-07.
2 vectors produced by pass 19 Test12= 3.85D-12 3.33D-08 XBig12= 2.00D-13 1.52D-07.
1 vectors produced by pass 20 Test12= 3.85D-12 3.33D-08 XBig12= 2.76D-14 3.74D-08.
Inverted reduced A of dimension 59 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
MDV= 6710886400.
Form MO integral derivatives with frozen-active canonical formalism.
Discarding MO integrals.
Reordered first order wavefunction length = 26645861250
In DefCFB: NBatch= 1 ICI=171 ICA=675 LFMax=113
Large arrays: LIAPS= 87884595000 LIARS= 1558237500 words.
Semi-Direct transformation.
ModeAB= 4 MOrb= 171 LenV= 6694659865
LASXX= 44668924380 LTotXX= 44668924380 LenRXX= 89594949141
LTotAB= 44926024761 MaxLAS= 30701018520 LenRXY= 0
NonZer=134263873521 LenScr=268544573440 LnRSAI= 30701018520
LnScr1= 61406707712 LExtra= 0 Total= 450247248813
MaxDsk= -1 SrtSym= T ITran= 4
JobTyp=0 Pass 1: I= 1 to 171.
SymMOI: orbitals are not symmetric.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4886193402D+00 E2= -0.1033109006D+01
alpha-beta T2 = 0.2258350291D+01 E2= -0.5173713829D+01
beta-beta T2 = 0.4886193402D+00 E2= -0.1033109006D+01
ANorm= 0.2910528809D+01
E2 = -0.7239931841D+01 EUMP2 = -0.20620907231942D+04
IDoAtm=11111111111111111111111111111111111111111111111111
IDoAtm=1111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
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发表于 Post on 2020-3-15 16:12:16
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发表于 Post on 2020-3-16 11:14:30