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#1 2017-10-24 11:47:40
- DanielR
- Member
- Registered: 2015-12-15
- Posts: 6
Error in rasscf (using D2h symmetry)
Hello everyone,
When i try to perform an initial CASSCF calculation to choose the active space orbitals, i get error in the RASSCF module when using symmetry in Gateway:
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&GATEWAY
only a single process is used
available to each process: 2.0 GB of memory, 16 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Found SYMMETRY generators: x y z
###############################################################################
###############################################################################
### ###
### ###
### Warning! XYZ coordinates will be modified to match ###
### the specified/detected symmetry. Use SYMT = 0.0 if ###
### this is not desired. ###
### ###
### ###
###############################################################################
###############################################################################
Basis Set 1 Label: HG.ANO-RCC-VTZP
Basis set is read from library:basis_library
Basis Set Reference(s):
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
Basis Set 2 Label: BR.ANO-RCC-VTZP
Basis set is read from library:basis_library
Basis Set Reference(s):
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
Basis Set 4 Label: HG.ANO-RCC-VTZP....acCD-aux-basis.
On-the-fly basis set generation
Basis Set 5 Label: HG.ANO-RCC-VTZP....acCD-aux-basis.
On-the-fly basis set generation
Basis Set 6 Label: HG.ANO-RCC-VTZP....acCD-aux-basis.
On-the-fly basis set generation
Basis Set 7 Label: BR.ANO-RCC-VTZP....acCD-aux-basis.
On-the-fly basis set generation
Basis Set 8 Label: BR.ANO-RCC-VTZP....acCD-aux-basis.
On-the-fly basis set generation
Weights used for alignment and distance
mat. size = 3x 1
201.9706433999999717
78.9183376000000010
78.9183376000000010
++ Symmetry information:
---------------------
--- Group Generators ---
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
Character Table for D2h
E s(yz) s(xz) C2(z) s(xy) C2(y) C2(x) i
ag 1 1 1 1 1 1 1 1
b3u 1 -1 1 -1 1 -1 1 -1 x
b2u 1 1 -1 -1 1 1 -1 -1 y
b1g 1 -1 -1 1 1 -1 -1 1 xy, Rz
b1u 1 1 1 1 -1 -1 -1 -1 z
b2g 1 -1 1 -1 -1 1 -1 1 xz, Ry
b3g 1 1 -1 -1 -1 -1 1 1 yz, Rx
au 1 -1 -1 1 -1 1 1 -1 I
--
++ Basis set information:
----------------------
Basis set label: HG.ANO-RCC...8S7P5D3F1G.
Electronic valence basis set:
------------------
Associated Effective Charge 80.000000 au
Associated Actual Charge 80.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 25 8 X
p 22 7 X
d 16 5 X
f 12 3 X
g 4 1 X
Label Cartesian Coordinates / Bohr
HG1 0.0000000000 0.0000000000 -0.0000000000
Basis set label: BR.ANO-RCC...6S5P3D1F.
Electronic valence basis set:
------------------
Associated Effective Charge 35.000000 au
Associated Actual Charge 35.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 20 6 X
p 17 5 X
d 11 3 X
f 4 1 X
Label Cartesian Coordinates / Bohr
BR2 0.0000000000 -4.5263532739 -0.0000000000
--
++ Molecular structure info:
-------------------------
************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************
Center Label x y z x y z
1 HG1 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
2 BR2 0.000000 -4.526353 -0.000000 0.000000 -2.395243 -0.000000
3 BR2 0.000000 4.526353 -0.000000 0.000000 2.395243 -0.000000
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 HG1 2 BR2 3 BR2
1 HG1 0.000000
2 BR2 4.526353 0.000000
3 BR2 4.526353 9.052707 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 HG1 2 BR2 3 BR2
1 HG1 0.000000
2 BR2 2.395243 0.000000
3 BR2 2.395243 4.790486 0.000000
--
++ Rigid rotor info:
-----------------
Total mass (a) : 359.80732
Center of mass
X Y Z
0.00000 0.00000 0.00000
Reference system based on center of mass
Coordinates and Masses of Atoms, in au and A
X Y Z Mass
0.00000 0.00000 -0.00000 201.97064
0.00000 -4.52635 -0.00000 78.91834
0.00000 4.52635 -0.00000 78.91834
The Moment of Inertia Tensor / au
X Y Z
X 0.5895E+07
Y 0.0000E+00 0.1691E-34
Z 0.0000E+00 0.0000E+00 0.5895E+07
The Principal Axes and Moments of Inertia (au)
Eigenvalues : 0.5895E+07 0.5895E+07 0.0000E+00
X' Y' Z'
Eigenvectors:
X 0.1000E+01 0.0000E+00 0.0000E+00
Y 0.0000E+00 0.0000E+00 0.1000E+01
Z 0.0000E+00 0.1000E+01 0.0000E+00
The Rotational Constants
(cm-1) (GHz)
0.019 0.558
0.019 0.558
*******************************************
* *
* R I G I D - R O T O R A N A L Y S I S *
* *
*******************************************
j(Max): 5
Rotor Type: Linear Rotor
Asymmetry parameter: -1.000
Prolate = -1
Oblate = 1
Rotational energies / cm-1
E(J= 0) = 0.000
E(J= 1) = 0.037
E(J= 2) = 0.112
E(J= 3) = 0.223
E(J= 4) = 0.372
E(J= 5) = 0.558
--
++ Primitive basis info:
---------------------
*****************************************************
******** Primitive Basis Functions (Valence) ********
*****************************************************
Basis set:HG.ANO-RCC...8S7P5D3F1G.
Type
s
No. Exponent Contraction Coefficients
1 0.523110955D+08 0.001114 -0.000434 0.000208 -0.000104 0.000046 -0.000014 0.000023 -0.000031
2 0.120049045D+08 0.001515 -0.000592 0.000284 -0.000142 0.000062 -0.000019 0.000032 -0.000042
3 0.339841262D+07 0.003920 -0.001534 0.000736 -0.000369 0.000161 -0.000048 0.000083 -0.000110
4 0.105346623D+07 0.007324 -0.002880 0.001383 -0.000694 0.000303 -0.000090 0.000155 -0.000207
5 0.352643121D+06 0.014987 -0.005938 0.002857 -0.001432 0.000626 -0.000187 0.000321 -0.000427
6 0.125378803D+06 0.028475 -0.011431 0.005510 -0.002765 0.001208 -0.000360 0.000620 -0.000822
7 0.469722738D+05 0.054885 -0.022517 0.010896 -0.005471 0.002393 -0.000714 0.001225 -0.001637
8 0.183585908D+05 0.103219 -0.043924 0.021381 -0.010758 0.004699 -0.001402 0.002414 -0.003191
9 0.741684618D+04 0.188266 -0.085470 0.042098 -0.021218 0.009300 -0.002779 0.004755 -0.006391
10 0.308636369D+04 0.299016 -0.152155 0.076469 -0.038812 0.016960 -0.005055 0.008740 -0.011448
11 0.132396497D+04 0.334600 -0.202650 0.105564 -0.053847 0.023776 -0.007124 0.012084 -0.016632
12 0.582786344D+03 0.170486 -0.052447 0.019840 -0.009549 0.003700 -0.001033 0.002223 -0.001402
13 0.265393450D+03 0.014694 0.428631 -0.349709 0.201335 -0.089772 0.026753 -0.047407 0.059065
14 0.125737369D+03 0.002802 0.567289 -0.641151 0.398551 -0.187214 0.056914 -0.094905 0.139066
15 0.614474879D+02 -0.002308 0.147390 0.125308 -0.119882 0.069254 -0.022488 0.031285 -0.072435
16 0.307434147D+02 0.001644 0.006197 0.915069 -1.120316 0.592931 -0.181043 0.336085 -0.399640
17 0.151121715D+02 -0.001078 -0.001706 0.296500 -0.146538 0.089634 -0.033028 0.016043 -0.129600
18 0.732946465D+01 0.000642 0.001085 0.004713 1.118843 -1.082568 0.381939 -0.634147 1.153645
19 0.348638744D+01 -0.000326 -0.000690 0.002576 0.345236 -0.332087 0.106148 -0.321060 0.094236
20 0.149957173D+01 0.000142 0.000326 -0.000872 -0.001218 1.113724 -0.558187 1.711949 -3.011611
21 0.597131150D+00 -0.000060 -0.000136 0.000244 0.003159 0.381192 -0.332996 -0.709892 3.931376
22 0.208325330D+00 0.000026 0.000059 -0.000106 -0.001013 -0.014618 0.614183 -1.422140 -2.175807
23 0.662640000D-01 -0.000014 -0.000032 0.000056 0.000526 0.011283 0.701357 1.161009 -0.279058
24 0.265056000D-01 0.000008 0.000018 -0.000032 -0.000303 -0.006012 -0.047111 0.174854 1.182589
25 0.106022400D-01 -0.000002 -0.000006 0.000010 0.000094 0.001875 0.027173 0.021724 -0.192977
Type
p
No. Exponent Contraction Coefficients
26 0.163694304D+08 0.000033 -0.000017 0.000009 -0.000003 0.000001 -0.000002 0.000002
27 0.292356462D+07 0.000091 -0.000047 0.000023 -0.000009 0.000002 -0.000006 0.000006
28 0.665746278D+06 0.000270 -0.000139 0.000069 -0.000028 0.000007 -0.000016 0.000018
29 0.176341910D+06 0.000764 -0.000396 0.000198 -0.000080 0.000020 -0.000047 0.000052
30 0.525200218D+05 0.002221 -0.001156 0.000577 -0.000234 0.000059 -0.000136 0.000149
31 0.173236604D+05 0.006580 -0.003445 0.001724 -0.000700 0.000177 -0.000410 0.000463
32 0.628613361D+04 0.019592 -0.010388 0.005209 -0.002110 0.000533 -0.001229 0.001328
33 0.248731052D+04 0.056502 -0.030507 0.015383 -0.006261 0.001581 -0.003670 0.004206
34 0.105803692D+04 0.146122 -0.081838 0.041576 -0.016874 0.004252 -0.009854 0.010746
35 0.475714421D+03 0.298958 -0.175730 0.090600 -0.037119 0.009357 -0.021934 0.026386
36 0.223313037D+03 0.391938 -0.236153 0.121877 -0.049383 0.012458 -0.028581 0.028377
37 0.108148839D+03 0.239299 -0.003512 -0.024822 0.011889 -0.003109 0.006297 0.002874
38 0.523397495D+02 0.040934 0.508187 -0.408921 0.186751 -0.047745 0.114436 -0.156907
39 0.261868051D+02 0.000024 0.487472 -0.368055 0.154655 -0.039292 0.087213 -0.045661
40 0.129673095D+02 0.000106 0.098358 0.446453 -0.273606 0.073315 -0.167720 0.097666
41 0.628738986D+01 -0.000104 0.004000 0.674206 -0.502451 0.137937 -0.357347 0.654890
42 0.296160374D+01 0.000015 -0.000322 0.148217 0.220370 -0.079087 0.262260 -0.855975
43 0.127453491D+01 0.000001 0.000169 0.002772 0.759726 -0.282169 0.831733 -0.422403
44 0.492049830D+00 0.000002 -0.000138 0.000617 0.265465 -0.033665 -0.795241 1.563605
45 0.196819930D+00 -0.000000 0.000069 -0.000164 -0.008091 0.369470 -0.678176 -0.898471
46 0.787279700D-01 0.000000 -0.000034 0.000066 0.009411 0.492103 0.435619 -0.807003
47 0.314911900D-01 -0.000000 0.000011 -0.000020 -0.002863 0.299587 0.473721 1.104583
Type
d
No. Exponent Contraction Coefficients
48 0.741684618D+04 0.000460 -0.000241 0.000076 -0.000089 0.000112
49 0.308636369D+04 0.001379 -0.000715 0.000221 -0.000259 0.000236
50 0.132396497D+04 0.007083 -0.003745 0.001181 -0.001385 0.001749
51 0.582786344D+03 0.029515 -0.015585 0.004854 -0.005702 0.005822
52 0.265393450D+03 0.102844 -0.055699 0.017603 -0.020699 0.025162
53 0.125737369D+03 0.256293 -0.139486 0.043691 -0.051454 0.053161
54 0.614474879D+02 0.402161 -0.211638 0.066819 -0.077776 0.099106
55 0.307434147D+02 0.320369 -0.059785 0.008366 -0.005309 -0.031891
56 0.151121715D+02 0.093788 0.358165 -0.140273 0.178110 -0.155855
57 0.732946465D+01 0.004673 0.526331 -0.208713 0.235877 -0.370823
58 0.348638744D+01 0.001079 0.231720 0.052175 -0.128661 0.517987
59 0.149957173D+01 -0.000310 0.021650 0.450134 -0.780005 0.603154
60 0.597131150D+00 0.000137 -0.000064 0.495268 0.260897 -1.280043
61 0.208325330D+00 -0.000064 0.000123 0.209686 0.715826 0.597105
62 0.833301300D-01 0.000034 -0.000053 0.000045 0.030434 0.415044
63 0.333320500D-01 -0.000012 0.000017 0.006360 0.031380 0.028977
Type
f
No. Exponent Contraction Coefficients
64 0.475714421D+03 0.001604 -0.000510 0.000690
65 0.223313037D+03 0.006040 -0.001917 0.001316
66 0.108148839D+03 0.029967 -0.009552 0.011996
67 0.523397495D+02 0.095600 -0.030312 0.025636
68 0.261868051D+02 0.222499 -0.072473 0.095192
69 0.129673095D+02 0.350721 -0.115481 0.115128
70 0.628738986D+01 0.356320 -0.108300 0.203268
71 0.296160374D+01 0.212757 0.055847 -0.317436
72 0.127453491D+01 0.057990 0.522126 -0.721217
73 0.509813960D+00 0.002473 0.498536 0.651630
74 0.203925580D+00 0.000889 0.087481 0.412250
75 0.815702300D-01 -0.000275 0.005837 0.003460
Type
g
No. Exponent Contraction Coefficients
76 0.325157700D+01 0.115535
77 0.130063100D+01 0.670448
78 0.520252000D+00 0.368720
79 0.208100000D+00 0.029473
Basis set:BR.ANO-RCC...6S5P3D1F.
Type
s
No. Exponent Contraction Coefficients
80 0.170289649D+08 -0.000135 0.000045 0.000010 -0.000010 0.000005 -0.000008
81 0.218643881D+07 -0.000442 0.000150 0.000031 -0.000032 0.000016 -0.000028
82 0.426256871D+06 -0.001301 0.000441 0.000092 -0.000094 0.000048 -0.000081
83 0.105103670D+06 -0.003503 0.001191 0.000250 -0.000255 0.000131 -0.000219
84 0.304878213D+05 -0.009183 0.003145 0.000658 -0.000674 0.000343 -0.000581
85 0.997005197D+04 -0.024054 0.008352 0.001743 -0.001790 0.000924 -0.001525
86 0.357464352D+04 -0.062397 0.022282 0.004629 -0.004784 0.002438 -0.004136
87 0.137685529D+04 -0.150334 0.057069 0.011741 -0.012293 0.006497 -0.010349
88 0.560732930D+03 -0.296592 0.128853 0.026082 -0.028034 0.014612 -0.024175
89 0.238734218D+03 -0.381912 0.219868 0.043887 -0.049190 0.027881 -0.040053
90 0.104773142D+03 -0.212071 0.160467 0.033674 -0.038561 0.018972 -0.035219
91 0.450684265D+02 -0.023277 -0.339038 -0.084603 0.101964 -0.051925 0.097891
92 0.206137781D+02 -0.008881 -0.731659 -0.301599 0.336587 -0.197582 0.289693
93 0.944445062D+01 -0.001235 -0.248958 -0.085549 0.099824 -0.011839 0.092596
94 0.425252005D+01 0.016474 0.121875 0.520883 -0.586240 0.262124 -0.795509
95 0.187261996D+01 0.012736 0.096379 0.313215 -0.652021 0.770190 -0.924464
96 0.746037550D+00 0.000974 0.005631 0.104190 0.190397 -1.075050 3.988307
97 0.327016810D+00 0.002717 0.005366 0.301492 0.676441 -0.952615 -3.700642
98 0.131580820D+00 0.000879 0.001306 0.122785 0.288347 1.285444 0.567354
99 0.526323200D-01 0.000019 -0.000002 0.003435 0.007738 0.283588 0.783183
Type
p
No. Exponent Contraction Coefficients
100 0.161308088D+06 0.000044 -0.000018 0.000004 -0.000005 0.000006
101 0.247145235D+05 0.000231 -0.000097 0.000023 -0.000024 0.000031
102 0.597986815D+04 0.001114 -0.000467 0.000114 -0.000116 0.000166
103 0.188077245D+04 0.004965 -0.002090 0.000506 -0.000517 0.000644
104 0.697098673D+03 0.019567 -0.008330 0.002034 -0.002081 0.003036
105 0.287865210D+03 0.064795 -0.028118 0.006832 -0.006982 0.008550
106 0.128245954D+03 0.168871 -0.076254 0.018819 -0.019280 0.028930
107 0.601299881D+02 0.317710 -0.150683 0.037038 -0.037854 0.043083
108 0.292171045D+02 0.370760 -0.183839 0.046605 -0.047874 0.085535
109 0.144495618D+02 0.202770 -0.001702 -0.007041 0.007804 -0.057486
110 0.694849207D+01 0.038826 0.367825 -0.112009 0.120688 -0.087238
111 0.330702782D+01 0.007384 0.506262 -0.184986 0.190998 -0.445898
112 0.155878661D+01 0.003214 0.227614 -0.045398 0.073858 0.224075
113 0.608579560D+00 -0.000002 0.015507 0.373971 -0.782684 1.372164
114 0.243196650D+00 -0.000185 -0.005154 0.542060 -0.167105 -1.677725
115 0.920401200D-01 -0.000065 -0.001034 0.236995 0.808610 0.221440
116 0.368160500D-01 -0.000001 -0.000243 0.017737 0.257592 0.705118
Type
d
No. Exponent Contraction Coefficients
117 0.560732930D+03 0.000689 -0.000191 0.000234
118 0.238734218D+03 0.002405 -0.000729 0.000665
119 0.104773142D+03 0.014331 -0.004021 0.004716
120 0.450684265D+02 0.054384 -0.016047 0.016084
121 0.206137781D+02 0.153043 -0.043569 0.049993
122 0.944445062D+01 0.305508 -0.093413 0.102156
123 0.425252005D+01 0.385677 -0.108699 0.149634
124 0.187261996D+01 0.292193 -0.096790 0.141479
125 0.746037550D+00 0.087148 0.372681 -1.065416
126 0.298415020D+00 -0.000200 0.624223 0.350474
127 0.119366010D+00 0.001342 0.158113 0.680667
Type
f
No. Exponent Contraction Coefficients
128 0.141731000D+01 0.092985
129 0.566924000D+00 0.681696
130 0.226769000D+00 0.345864
131 0.907070000D-01 0.022061
Number of primitives 599
Number of basis functions 170
--
++ SO/AO info:
-----------
**************************************************
******** Symmetry adapted Basis Functions ********
**************************************************
Irreducible representation : ag
Basis function(s) of irrep:
Basis Label Type Center Phase
1 HG1 1s 1 1
2 HG1 2s 1 1
3 HG1 3s 1 1
4 HG1 4s 1 1
5 HG1 5s 1 1
6 HG1 6s 1 1
7 HG1 7s 1 1
8 HG1 8s 1 1
9 HG1 3d0 1 1
10 HG1 4d0 1 1
11 HG1 5d0 1 1
12 HG1 6d0 1 1
13 HG1 7d0 1 1
14 HG1 3d2+ 1 1
15 HG1 4d2+ 1 1
16 HG1 5d2+ 1 1
17 HG1 6d2+ 1 1
18 HG1 7d2+ 1 1
19 HG1 5g0 1 1
20 HG1 5g2+ 1 1
21 HG1 5g4+ 1 1
22 BR2 1s 2 1 3 1
23 BR2 2s 2 1 3 1
24 BR2 3s 2 1 3 1
25 BR2 4s 2 1 3 1
26 BR2 5s 2 1 3 1
27 BR2 6s 2 1 3 1
28 BR2 2py 2 1 3 -1
29 BR2 3py 2 1 3 -1
30 BR2 4py 2 1 3 -1
31 BR2 5py 2 1 3 -1
32 BR2 6py 2 1 3 -1
33 BR2 3d0 2 1 3 1
34 BR2 4d0 2 1 3 1
35 BR2 5d0 2 1 3 1
36 BR2 3d2+ 2 1 3 1
37 BR2 4d2+ 2 1 3 1
38 BR2 5d2+ 2 1 3 1
39 BR2 4f3- 2 1 3 -1
40 BR2 4f1- 2 1 3 -1
Irreducible representation : b3u
Basis function(s) of irrep: x
Basis Label Type Center Phase
41 HG1 2px 1 1
42 HG1 3px 1 1
43 HG1 4px 1 1
44 HG1 5px 1 1
45 HG1 6px 1 1
46 HG1 7px 1 1
47 HG1 8px 1 1
48 HG1 4f1+ 1 1
49 HG1 5f1+ 1 1
50 HG1 6f1+ 1 1
51 HG1 4f3+ 1 1
52 HG1 5f3+ 1 1
53 HG1 6f3+ 1 1
54 BR2 2px 2 1 3 1
55 BR2 3px 2 1 3 1
56 BR2 4px 2 1 3 1
57 BR2 5px 2 1 3 1
58 BR2 6px 2 1 3 1
59 BR2 3d2- 2 1 3 -1
60 BR2 4d2- 2 1 3 -1
61 BR2 5d2- 2 1 3 -1
62 BR2 4f1+ 2 1 3 1
63 BR2 4f3+ 2 1 3 1
Irreducible representation : b2u
Basis function(s) of irrep: y
Basis Label Type Center Phase
64 HG1 2py 1 1
65 HG1 3py 1 1
66 HG1 4py 1 1
67 HG1 5py 1 1
68 HG1 6py 1 1
69 HG1 7py 1 1
70 HG1 8py 1 1
71 HG1 4f3- 1 1
72 HG1 5f3- 1 1
73 HG1 6f3- 1 1
74 HG1 4f1- 1 1
75 HG1 5f1- 1 1
76 HG1 6f1- 1 1
77 BR2 1s 2 1 3 -1
78 BR2 2s 2 1 3 -1
79 BR2 3s 2 1 3 -1
80 BR2 4s 2 1 3 -1
81 BR2 5s 2 1 3 -1
82 BR2 6s 2 1 3 -1
83 BR2 2py 2 1 3 1
84 BR2 3py 2 1 3 1
85 BR2 4py 2 1 3 1
86 BR2 5py 2 1 3 1
87 BR2 6py 2 1 3 1
88 BR2 3d0 2 1 3 -1
89 BR2 4d0 2 1 3 -1
90 BR2 5d0 2 1 3 -1
91 BR2 3d2+ 2 1 3 -1
92 BR2 4d2+ 2 1 3 -1
93 BR2 5d2+ 2 1 3 -1
94 BR2 4f3- 2 1 3 1
95 BR2 4f1- 2 1 3 1
Irreducible representation : b1g
Basis function(s) of irrep: xy, Rz
Basis Label Type Center Phase
96 HG1 3d2- 1 1
97 HG1 4d2- 1 1
98 HG1 5d2- 1 1
99 HG1 6d2- 1 1
100 HG1 7d2- 1 1
101 HG1 5g4- 1 1
102 HG1 5g2- 1 1
103 BR2 2px 2 1 3 -1
104 BR2 3px 2 1 3 -1
105 BR2 4px 2 1 3 -1
106 BR2 5px 2 1 3 -1
107 BR2 6px 2 1 3 -1
108 BR2 3d2- 2 1 3 1
109 BR2 4d2- 2 1 3 1
110 BR2 5d2- 2 1 3 1
111 BR2 4f1+ 2 1 3 -1
112 BR2 4f3+ 2 1 3 -1
Irreducible representation : b1u
Basis function(s) of irrep: z
Basis Label Type Center Phase
113 HG1 2pz 1 1
114 HG1 3pz 1 1
115 HG1 4pz 1 1
116 HG1 5pz 1 1
117 HG1 6pz 1 1
118 HG1 7pz 1 1
119 HG1 8pz 1 1
120 HG1 4f0 1 1
121 HG1 5f0 1 1
122 HG1 6f0 1 1
123 HG1 4f2+ 1 1
124 HG1 5f2+ 1 1
125 HG1 6f2+ 1 1
126 BR2 2pz 2 1 3 1
127 BR2 3pz 2 1 3 1
128 BR2 4pz 2 1 3 1
129 BR2 5pz 2 1 3 1
130 BR2 6pz 2 1 3 1
131 BR2 3d1- 2 1 3 -1
132 BR2 4d1- 2 1 3 -1
133 BR2 5d1- 2 1 3 -1
134 BR2 4f0 2 1 3 1
135 BR2 4f2+ 2 1 3 1
Irreducible representation : b2g
Basis function(s) of irrep: xz, Ry
Basis Label Type Center Phase
136 HG1 3d1+ 1 1
137 HG1 4d1+ 1 1
138 HG1 5d1+ 1 1
139 HG1 6d1+ 1 1
140 HG1 7d1+ 1 1
141 HG1 5g1+ 1 1
142 HG1 5g3+ 1 1
143 BR2 3d1+ 2 1 3 1
144 BR2 4d1+ 2 1 3 1
145 BR2 5d1+ 2 1 3 1
146 BR2 4f2- 2 1 3 -1
Irreducible representation : b3g
Basis function(s) of irrep: yz, Rx
Basis Label Type Center Phase
147 HG1 3d1- 1 1
148 HG1 4d1- 1 1
149 HG1 5d1- 1 1
150 HG1 6d1- 1 1
151 HG1 7d1- 1 1
152 HG1 5g3- 1 1
153 HG1 5g1- 1 1
154 BR2 2pz 2 1 3 -1
155 BR2 3pz 2 1 3 -1
156 BR2 4pz 2 1 3 -1
157 BR2 5pz 2 1 3 -1
158 BR2 6pz 2 1 3 -1
159 BR2 3d1- 2 1 3 1
160 BR2 4d1- 2 1 3 1
161 BR2 5d1- 2 1 3 1
162 BR2 4f0 2 1 3 -1
163 BR2 4f2+ 2 1 3 -1
Irreducible representation : au
Basis function(s) of irrep: I
Basis Label Type Center Phase
164 HG1 4f2- 1 1
165 HG1 5f2- 1 1
166 HG1 6f2- 1 1
167 BR2 3d1+ 2 1 3 -1
168 BR2 4d1+ 2 1 3 -1
169 BR2 5d1+ 2 1 3 -1
170 BR2 4f2- 2 1 3 1
Basis set specifications :
Symmetry species ag b3u b2u b1g b1u b2g b3g au
Basis functions 40 23 32 17 23 11 17 7
--
Nuclear Potential Energy 1372.51770333 au
--- Stop Module: gateway at Tue Oct 24 12:34:03 2017 /rc=_RC_ALL_IS_WELL_ ---
--- Module gateway spent 6 minutes 2 seconds ---
*** symbolic link created: INPORB -> hgbr2_pop.RasOrb
--- Start Module: seward at Tue Oct 24 12:34:03 2017 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 2.0 GB of memory, 16 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Weights used for alignment and distance
mat. size = 3x 1
201.9706433999999717
78.9183376000000010
78.9183376000000010
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
Relativistic Douglas-Kroll-Hess integrals:
- Parametrization : EXP
- DKH order of Hamiltonian: 2
- DKH order of Properties : 0
- multipole moment operators
- electric potential operators
- contact operators
Atomic mean-field integrals
RI decomposed two-electron repulsion integrals stored Cholesky style
- acCD auxiliary basis
- CD Threshold: 0.10E-03
Integrals are discarded if absolute value <: 0.10E-13
Integral cutoff threshold is set to <: 0.10E-15
Unitary symmetry adaptation
++ SO/AO info:
-----------
**************************************************
******** Symmetry adapted Basis Functions ********
**************************************************
Irreducible representation : ag
Basis function(s) of irrep:
Basis Label Type Center Phase
1 HG1 1s 1 1
2 HG1 2s 1 1
3 HG1 3s 1 1
4 HG1 4s 1 1
5 HG1 5s 1 1
6 HG1 6s 1 1
7 HG1 7s 1 1
8 HG1 8s 1 1
9 HG1 3d0 1 1
10 HG1 4d0 1 1
11 HG1 5d0 1 1
12 HG1 6d0 1 1
13 HG1 7d0 1 1
14 HG1 3d2+ 1 1
15 HG1 4d2+ 1 1
16 HG1 5d2+ 1 1
17 HG1 6d2+ 1 1
18 HG1 7d2+ 1 1
19 HG1 5g0 1 1
20 HG1 5g2+ 1 1
21 HG1 5g4+ 1 1
22 BR2 1s 2 1 3 1
23 BR2 2s 2 1 3 1
24 BR2 3s 2 1 3 1
25 BR2 4s 2 1 3 1
26 BR2 5s 2 1 3 1
27 BR2 6s 2 1 3 1
28 BR2 2py 2 1 3 -1
29 BR2 3py 2 1 3 -1
30 BR2 4py 2 1 3 -1
31 BR2 5py 2 1 3 -1
32 BR2 6py 2 1 3 -1
33 BR2 3d0 2 1 3 1
34 BR2 4d0 2 1 3 1
35 BR2 5d0 2 1 3 1
36 BR2 3d2+ 2 1 3 1
37 BR2 4d2+ 2 1 3 1
38 BR2 5d2+ 2 1 3 1
39 BR2 4f3- 2 1 3 -1
40 BR2 4f1- 2 1 3 -1
Irreducible representation : b3u
Basis function(s) of irrep: x
Basis Label Type Center Phase
41 HG1 2px 1 1
42 HG1 3px 1 1
43 HG1 4px 1 1
44 HG1 5px 1 1
45 HG1 6px 1 1
46 HG1 7px 1 1
47 HG1 8px 1 1
48 HG1 4f1+ 1 1
49 HG1 5f1+ 1 1
50 HG1 6f1+ 1 1
51 HG1 4f3+ 1 1
52 HG1 5f3+ 1 1
53 HG1 6f3+ 1 1
54 BR2 2px 2 1 3 1
55 BR2 3px 2 1 3 1
56 BR2 4px 2 1 3 1
57 BR2 5px 2 1 3 1
58 BR2 6px 2 1 3 1
59 BR2 3d2- 2 1 3 -1
60 BR2 4d2- 2 1 3 -1
61 BR2 5d2- 2 1 3 -1
62 BR2 4f1+ 2 1 3 1
63 BR2 4f3+ 2 1 3 1
Irreducible representation : b2u
Basis function(s) of irrep: y
Basis Label Type Center Phase
64 HG1 2py 1 1
65 HG1 3py 1 1
66 HG1 4py 1 1
67 HG1 5py 1 1
68 HG1 6py 1 1
69 HG1 7py 1 1
70 HG1 8py 1 1
71 HG1 4f3- 1 1
72 HG1 5f3- 1 1
73 HG1 6f3- 1 1
74 HG1 4f1- 1 1
75 HG1 5f1- 1 1
76 HG1 6f1- 1 1
77 BR2 1s 2 1 3 -1
78 BR2 2s 2 1 3 -1
79 BR2 3s 2 1 3 -1
80 BR2 4s 2 1 3 -1
81 BR2 5s 2 1 3 -1
82 BR2 6s 2 1 3 -1
83 BR2 2py 2 1 3 1
84 BR2 3py 2 1 3 1
85 BR2 4py 2 1 3 1
86 BR2 5py 2 1 3 1
87 BR2 6py 2 1 3 1
88 BR2 3d0 2 1 3 -1
89 BR2 4d0 2 1 3 -1
90 BR2 5d0 2 1 3 -1
91 BR2 3d2+ 2 1 3 -1
92 BR2 4d2+ 2 1 3 -1
93 BR2 5d2+ 2 1 3 -1
94 BR2 4f3- 2 1 3 1
95 BR2 4f1- 2 1 3 1
Irreducible representation : b1g
Basis function(s) of irrep: xy, Rz
Basis Label Type Center Phase
96 HG1 3d2- 1 1
97 HG1 4d2- 1 1
98 HG1 5d2- 1 1
99 HG1 6d2- 1 1
100 HG1 7d2- 1 1
101 HG1 5g4- 1 1
102 HG1 5g2- 1 1
103 BR2 2px 2 1 3 -1
104 BR2 3px 2 1 3 -1
105 BR2 4px 2 1 3 -1
106 BR2 5px 2 1 3 -1
107 BR2 6px 2 1 3 -1
108 BR2 3d2- 2 1 3 1
109 BR2 4d2- 2 1 3 1
110 BR2 5d2- 2 1 3 1
111 BR2 4f1+ 2 1 3 -1
112 BR2 4f3+ 2 1 3 -1
Irreducible representation : b1u
Basis function(s) of irrep: z
Basis Label Type Center Phase
113 HG1 2pz 1 1
114 HG1 3pz 1 1
115 HG1 4pz 1 1
116 HG1 5pz 1 1
117 HG1 6pz 1 1
118 HG1 7pz 1 1
119 HG1 8pz 1 1
120 HG1 4f0 1 1
121 HG1 5f0 1 1
122 HG1 6f0 1 1
123 HG1 4f2+ 1 1
124 HG1 5f2+ 1 1
125 HG1 6f2+ 1 1
126 BR2 2pz 2 1 3 1
127 BR2 3pz 2 1 3 1
128 BR2 4pz 2 1 3 1
129 BR2 5pz 2 1 3 1
130 BR2 6pz 2 1 3 1
131 BR2 3d1- 2 1 3 -1
132 BR2 4d1- 2 1 3 -1
133 BR2 5d1- 2 1 3 -1
134 BR2 4f0 2 1 3 1
135 BR2 4f2+ 2 1 3 1
Irreducible representation : b2g
Basis function(s) of irrep: xz, Ry
Basis Label Type Center Phase
136 HG1 3d1+ 1 1
137 HG1 4d1+ 1 1
138 HG1 5d1+ 1 1
139 HG1 6d1+ 1 1
140 HG1 7d1+ 1 1
141 HG1 5g1+ 1 1
142 HG1 5g3+ 1 1
143 BR2 3d1+ 2 1 3 1
144 BR2 4d1+ 2 1 3 1
145 BR2 5d1+ 2 1 3 1
146 BR2 4f2- 2 1 3 -1
Irreducible representation : b3g
Basis function(s) of irrep: yz, Rx
Basis Label Type Center Phase
147 HG1 3d1- 1 1
148 HG1 4d1- 1 1
149 HG1 5d1- 1 1
150 HG1 6d1- 1 1
151 HG1 7d1- 1 1
152 HG1 5g3- 1 1
153 HG1 5g1- 1 1
154 BR2 2pz 2 1 3 -1
155 BR2 3pz 2 1 3 -1
156 BR2 4pz 2 1 3 -1
157 BR2 5pz 2 1 3 -1
158 BR2 6pz 2 1 3 -1
159 BR2 3d1- 2 1 3 1
160 BR2 4d1- 2 1 3 1
161 BR2 5d1- 2 1 3 1
162 BR2 4f0 2 1 3 -1
163 BR2 4f2+ 2 1 3 -1
Irreducible representation : au
Basis function(s) of irrep: I
Basis Label Type Center Phase
164 HG1 4f2- 1 1
165 HG1 5f2- 1 1
166 HG1 6f2- 1 1
167 BR2 3d1+ 2 1 3 -1
168 BR2 4d1+ 2 1 3 -1
169 BR2 5d1+ 2 1 3 -1
170 BR2 4f2- 2 1 3 1
Basis set specifications :
Symmetry species ag b3u b2u b1g b1u b2g b3g au
Basis functions 40 23 32 17 23 11 17 7
--
Nuclear Potential Energy 1372.51770333 au
Basis set specifications :
Symmetry species ag b3u b2u b1g b1u b2g b3g au
Basis functions 40 23 32 17 23 11 17 7
SO-integrals were calculated for Hg: [Xe+4f^14]6s^2 5d^10
SO-integrals were calculated for Br: [Ar]4s^2 3d^10 4p^5
Seward processing 2-center and 3-center ERIs
2-center integrals:
CPU time : 13.90 sec.
Wall time: 1.20 sec.
3-center integrals:
CPU time : 344.19 sec.
Wall time: 33.17 sec.
Block-transpose:
CPU time : 35.86 sec.
Wall time: 5.06 sec.
Diagonal vector:
CPU time : 82.93 sec.
Wall time: 18.89 sec.
RI vectors 333 222 269 191 222 160 191 118
Input file to MOLDEN was generated!
++ I/O STATISTICS
I. General I/O information
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
Unit Name Flsize Write/Read MBytes Write/Read
(MBytes) Calls In/Out Time, sec.
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
1 RUNFILE 16.42 . 1540/ 8274 . 27.0/ 86.7 . 0/ 0
2 NQGRID 0.00 . 2/ 0 . 0.0/ 0.0 . 0/ 0
3 ONEREL 6.12 . 52/ 170 . 41.3/ 12.1 . 0/ 0
4 ONEINT 1.71 . 52/ 38 . 36.9/ 19.1 . 0/ 0
5 AVEC00 0.00 . 334/ 667 . 1.3/ 2.5 . 0/ 0
6 AVEC01 0.00 . 223/ 445 . 0.6/ 1.1 . 0/ 0
7 AVEC02 0.00 . 270/ 539 . 0.8/ 1.7 . 0/ 0
8 AVEC03 0.00 . 192/ 383 . 0.4/ 0.8 . 0/ 0
9 AVEC04 0.00 . 223/ 445 . 0.6/ 1.1 . 0/ 0
10 AVEC05 0.00 . 161/ 321 . 0.3/ 0.6 . 0/ 0
11 AVEC06 0.00 . 192/ 383 . 0.4/ 0.8 . 0/ 0
12 AVEC07 0.00 . 119/ 237 . 0.2/ 0.3 . 0/ 0
13 ZMAT00 0.00 . 1/ 0 . 0.8/ 0.0 . 0/ 0
14 ZMAT01 0.00 . 1/ 0 . 0.4/ 0.0 . 0/ 0
15 ZMAT02 0.00 . 1/ 0 . 0.6/ 0.0 . 0/ 0
16 ZMAT03 0.00 . 1/ 0 . 0.3/ 0.0 . 0/ 0
17 ZMAT04 0.00 . 1/ 0 . 0.4/ 0.0 . 0/ 0
18 ZMAT05 0.00 . 1/ 0 . 0.2/ 0.0 . 0/ 0
19 ZMAT06 0.00 . 1/ 0 . 0.3/ 0.0 . 0/ 0
20 ZMAT07 0.00 . 1/ 0 . 0.1/ 0.0 . 0/ 0
21 AMAT00 0.42 . 2/ 1 . 0.8/ 0.4 . 0/ 0
22 AMAT01 0.19 . 2/ 1 . 0.4/ 0.2 . 0/ 0
23 AMAT02 0.28 . 2/ 1 . 0.6/ 0.3 . 0/ 0
24 AMAT03 0.14 . 2/ 1 . 0.3/ 0.1 . 0/ 0
25 AMAT04 0.19 . 2/ 1 . 0.4/ 0.2 . 0/ 0
26 AMAT05 0.10 . 2/ 1 . 0.2/ 0.1 . 0/ 0
27 AMAT06 0.14 . 2/ 1 . 0.3/ 0.1 . 0/ 0
28 AMAT07 0.05 . 2/ 1 . 0.1/ 0.1 . 0/ 0
29 QMAT00 0.00 . 1/ 1 . 0.4/ 0.4 . 0/ 0
30 QMAT01 0.00 . 1/ 1 . 0.2/ 0.2 . 0/ 0
31 QMAT02 0.00 . 1/ 1 . 0.3/ 0.3 . 0/ 0
32 QMAT03 0.00 . 1/ 1 . 0.1/ 0.1 . 0/ 0
33 QMAT04 0.00 . 1/ 1 . 0.2/ 0.2 . 0/ 0
34 QMAT05 0.00 . 1/ 1 . 0.1/ 0.1 . 0/ 0
35 QMAT06 0.00 . 1/ 1 . 0.1/ 0.1 . 0/ 0
36 QMAT07 0.00 . 1/ 1 . 0.1/ 0.1 . 0/ 0
37 QVEC00 0.85 . 333/ 1 . 0.8/ 0.8 . 0/ 0
38 QVEC01 0.38 . 222/ 1 . 0.4/ 0.4 . 0/ 0
39 QVEC02 0.55 . 269/ 1 . 0.6/ 0.6 . 0/ 0
40 QVEC03 0.28 . 191/ 1 . 0.3/ 0.3 . 0/ 0
41 QVEC04 0.38 . 222/ 1 . 0.4/ 0.4 . 0/ 0
42 QVEC05 0.20 . 160/ 1 . 0.2/ 0.2 . 0/ 0
43 QVEC06 0.28 . 191/ 1 . 0.3/ 0.3 . 0/ 0
44 QVEC07 0.11 . 118/ 1 . 0.1/ 0.1 . 0/ 0
45 RVEC00 5.84 . 39/ 39 . 5.8/ 5.8 . 0/ 0
46 RVEC01 3.11 . 34/ 34 . 3.1/ 3.1 . 0/ 0
47 RVEC02 4.39 . 36/ 36 . 4.4/ 4.4 . 0/ 0
48 RVEC03 2.57 . 36/ 36 . 2.6/ 2.6 . 0/ 0
49 RVEC04 3.11 . 34/ 34 . 3.1/ 3.1 . 0/ 0
50 RVEC05 1.81 . 33/ 33 . 1.8/ 1.8 . 0/ 0
51 RVEC06 2.57 . 36/ 36 . 2.6/ 2.6 . 0/ 0
52 RVEC07 1.27 . 30/ 30 . 1.3/ 1.3 . 0/ 0
53 CHRED 0.22 . 4/ 0 . 0.2/ 0.0 . 0/ 0
54 CHVEC1 5.84 . 1/ 0 . 5.8/ 0.0 . 0/ 0
55 CHVEC2 3.11 . 1/ 0 . 3.1/ 0.0 . 0/ 0
56 CHVEC3 4.39 . 1/ 0 . 4.4/ 0.0 . 0/ 0
57 CHVEC4 2.57 . 1/ 0 . 2.6/ 0.0 . 0/ 0
58 CHVEC5 3.11 . 1/ 0 . 3.1/ 0.0 . 0/ 0
59 CHVEC6 1.81 . 1/ 0 . 1.8/ 0.0 . 0/ 0
60 CHVEC7 2.57 . 1/ 0 . 2.6/ 0.0 . 0/ 0
61 CHVEC8 1.27 . 1/ 0 . 1.3/ 0.0 . 0/ 0
62 CHORST 0.07 . 54/ 0 . 0.1/ 0.0 . 0/ 0
63 CHOMAP 0.00 . 1/ 0 . 0.0/ 0.0 . 0/ 0
64 CHODIAG 0.11 . 1/ 0 . 0.1/ 0.0 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
* TOTAL 78.53 . 5444/ 12204 . 170.0/ 157.5 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
II. I/O Access Patterns
- - - - - - - - - - - - - - - - - - - -
Unit Name % of random
Write/Read calls
- - - - - - - - - - - - - - - - - - - -
1 RUNFILE 28.6/ 10.1
2 NQGRID 50.0/ 0.0
3 ONEREL 96.2/ 6.5
4 ONEINT 96.2/ 36.8
5 AVEC00 99.7/ 98.2
6 AVEC01 99.6/ 99.1
7 AVEC02 99.6/ 99.3
8 AVEC03 99.5/ 100.0
9 AVEC04 99.6/ 99.1
10 AVEC05 99.4/ 95.6
11 AVEC06 99.5/ 97.4
12 AVEC07 99.2/ 98.3
13 ZMAT00 0.0/ 0.0
14 ZMAT01 0.0/ 0.0
15 ZMAT02 0.0/ 0.0
16 ZMAT03 0.0/ 0.0
17 ZMAT04 0.0/ 0.0
18 ZMAT05 0.0/ 0.0
19 ZMAT06 0.0/ 0.0
20 ZMAT07 0.0/ 0.0
21 AMAT00 50.0/ 100.0
22 AMAT01 50.0/ 100.0
23 AMAT02 50.0/ 100.0
24 AMAT03 50.0/ 100.0
25 AMAT04 50.0/ 100.0
26 AMAT05 50.0/ 100.0
27 AMAT06 50.0/ 100.0
28 AMAT07 50.0/ 100.0
29 QMAT00 0.0/ 100.0
30 QMAT01 0.0/ 100.0
31 QMAT02 0.0/ 100.0
32 QMAT03 0.0/ 100.0
33 QMAT04 0.0/ 100.0
34 QMAT05 0.0/ 100.0
35 QMAT06 0.0/ 100.0
36 QMAT07 0.0/ 100.0
37 QVEC00 0.0/ 100.0
38 QVEC01 0.0/ 100.0
39 QVEC02 0.0/ 100.0
40 QVEC03 0.0/ 100.0
41 QVEC04 0.0/ 100.0
42 QVEC05 0.0/ 100.0
43 QVEC06 0.0/ 100.0
44 QVEC07 0.0/ 100.0
45 RVEC00 0.0/ 2.6
46 RVEC01 0.0/ 2.9
47 RVEC02 0.0/ 2.8
48 RVEC03 0.0/ 2.8
49 RVEC04 0.0/ 2.9
50 RVEC05 0.0/ 3.0
51 RVEC06 0.0/ 2.8
52 RVEC07 0.0/ 3.3
53 CHRED 0.0/ 0.0
54 CHVEC1 0.0/ 0.0
55 CHVEC2 0.0/ 0.0
56 CHVEC3 0.0/ 0.0
57 CHVEC4 0.0/ 0.0
58 CHVEC5 0.0/ 0.0
59 CHVEC6 0.0/ 0.0
60 CHVEC7 0.0/ 0.0
61 CHVEC8 0.0/ 0.0
62 CHORST 0.0/ 0.0
63 CHOMAP 0.0/ 0.0
64 CHODIAG 0.0/ 0.0
- - - - - - - - - - - - - - - - - - - -
--
--- Stop Module: seward at Tue Oct 24 12:35:07 2017 /rc=_RC_ALL_IS_WELL_ ---
--- Module seward spent 1 minute 3 seconds ---
*** symbolic link created: INPORB -> hgbr2_pop.RasOrb
--- Start Module: rasscf at Tue Oct 24 12:35:07 2017 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSCF
only a single process is used
available to each process: 2.0 GB of memory, 16 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
###############################################################################
###############################################################################
### ###
### ###
### Mismatch in start orbital file. ###
### ###
### ###
###############################################################################
###############################################################################
ERROR: Start orbital file name is
INPORB
That file is a valid orbital file.
Version: 3
But some information does not match.
In the file, nr of symmetries is = 1
but accurding to runfile, it is= 8
Is it an old file left in workspace by mistake?
###############################################################################
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### ###
### Error during input preprocessing. ###
### ###
### ###
###############################################################################
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### ###
### O.K reading after CIROOTS keyword. ###
### ###
### ###
###############################################################################
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Error exit 9930 from PROC_INP.
Check previous messages in the output
to find the reason.
###############################################################################
###############################################################################
### ###
### ###
### Input processing failed. ###
### ###
### ###
###############################################################################
###############################################################################
RASSCF Error: Proc_Inp failed unexpectedly.
Check the output file for any previous messages
that can help explain the failure.
Here is a printing of the input file that
was processed:
&RASSCF
symm
1
LUMorb
thrs
1.0e-07 1.0e-04 1.0e-04
nactel
6 0 0
inactive
72
ras2
6
spin
1
ciroot
6 6 1
End of input
###############################################################################
###############################################################################
### ###
### ###
### There were warnings during the execution ###
### Please, check the output with care! ###
### ###
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###############################################################################
###############################################################################
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### ###
### ###
### Location: AixCheck ###
### ###
### ###
### Active unit: TRAINT , should have been closed! ###
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###############################################################################
### ###
### ###
### Location: AixCheck ###
### ###
### ###
### Active unit: TEMP01 , should have been closed! ###
### ###
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--- Stop Module: rasscf at Tue Oct 24 12:35:07 2017 /rc=_RC_INPUT_ERROR_ ---
Timing: Wall=425.90 User=1952.95 System=59.13Here is the input file
> EXPORT MOLCAS_MOLDEN=ON
&Gateway
coord=hgbr2_pop.xyz
basis=ANO-RCC-VTZP
RICD
&Seward
Doana
&RASSCF
symm=1
thrs= 1.0e-07 1.0e-04 1.0e-04
nactel= 6 0 0
inactive= 72
ras2= 6
spin= 1
ciroot= 6 6 1Does anyone have any suggestions to solve this?
Thanks in advance.
Sincerely yours.
Daniel R.
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#2 2017-10-24 12:43:50
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,079
Re: Error in rasscf (using D2h symmetry)
You are trying to use an INPORB file (intentionally or not) without symmetry in a calculation with symmetry. This won't work:
*** symbolic link created: INPORB -> hgbr2_pop.RasOrb
[...]
That file is a valid orbital file.
Version: 3
But some information does not match.
In the file, nr of symmetries is = 1
but accurding to runfile, it is= 8
Is it an old file left in workspace by mistake?You also have a wrong input. With D2h, INACtive and RAS2 should be followed by 8 numbers (one per symmetry)
My advice: never rely on automatic symmetry detection, always use an explicit GROUP keyword in gateway (often Group=NoSym). With automatic detection you can never be sure what will be the number and order of the symmetries...
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