Log. File1Al2Br2Cl4
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72814/Gau-2100.inp -scrdir=/home/scan-user-1/run/72814/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 2101.
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This is part of the Gaussian(R) 09 program. It is based on
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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,
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trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
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---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision C.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-G09RevC.01 23-Sep-2011
25-Feb-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.3909107.cx1b/rwf
-----------------------------------
# opt b3lyp/3-21g geom=connectivity
-----------------------------------
1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
----------------------------
Al2Br2Cl4 Optimization 3-21G
----------------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
Al -0.81972 0.67433 -0.00027
Al 0.72357 -0.86885 0.
Cl -1.7344 1.58901 1.82848
Cl -1.73319 1.58747 -1.83039
Cl 1.63747 -1.7831 1.82935
Cl 1.63755 -1.78263 -1.82955
Br -0.81967 -0.86885 0.
Br 0.72351 0.67434 0.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,3) 2.24 estimate D2E/DX2 !
! R2 R(1,4) 2.24 estimate D2E/DX2 !
! R3 R(1,7) 1.5432 estimate D2E/DX2 !
! R4 R(1,8) 1.5432 estimate D2E/DX2 !
! R5 R(2,5) 2.24 estimate D2E/DX2 !
! R6 R(2,6) 2.24 estimate D2E/DX2 !
! R7 R(2,7) 1.5432 estimate D2E/DX2 !
! R8 R(2,8) 1.5432 estimate D2E/DX2 !
! A1 A(3,1,4) 109.5139 estimate D2E/DX2 !
! A2 A(3,1,7) 114.0921 estimate D2E/DX2 !
! A3 A(3,1,8) 114.0918 estimate D2E/DX2 !
! A4 A(4,1,7) 114.067 estimate D2E/DX2 !
! A5 A(4,1,8) 114.0758 estimate D2E/DX2 !
! A6 A(7,1,8) 89.9985 estimate D2E/DX2 !
! A7 A(5,2,6) 109.5156 estimate D2E/DX2 !
! A8 A(5,2,7) 114.0787 estimate D2E/DX2 !
! A9 A(5,2,8) 114.0896 estimate D2E/DX2 !
! A10 A(6,2,7) 114.0807 estimate D2E/DX2 !
! A11 A(6,2,8) 114.0763 estimate D2E/DX2 !
! A12 A(7,2,8) 89.9977 estimate D2E/DX2 !
! A13 A(1,7,2) 90.0016 estimate D2E/DX2 !
! A14 A(1,8,2) 90.0022 estimate D2E/DX2 !
! D1 D(3,1,7,2) -116.5703 estimate D2E/DX2 !
! D2 D(4,1,7,2) 116.5268 estimate D2E/DX2 !
! D3 D(8,1,7,2) -0.01 estimate D2E/DX2 !
! D4 D(3,1,8,2) 116.5706 estimate D2E/DX2 !
! D5 D(4,1,8,2) -116.5189 estimate D2E/DX2 !
! D6 D(7,1,8,2) 0.01 estimate D2E/DX2 !
! D7 D(5,2,7,1) 116.5645 estimate D2E/DX2 !
! D8 D(6,2,7,1) -116.53 estimate D2E/DX2 !
! D9 D(8,2,7,1) 0.01 estimate D2E/DX2 !
! D10 D(5,2,8,1) -116.5547 estimate D2E/DX2 !
! D11 D(6,2,8,1) 116.5339 estimate D2E/DX2 !
! D12 D(7,2,8,1) -0.01 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 44 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -0.819715 0.674335 -0.000270
2 13 0 0.723575 -0.868852 0.000000
3 17 0 -1.734403 1.589008 1.828478
4 17 0 -1.733194 1.587470 -1.830390
5 17 0 1.637474 -1.783105 1.829352
6 17 0 1.637545 -1.782631 -1.829554
7 35 0 -0.819672 -0.868852 0.000000
8 35 0 0.723514 0.674338 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 2.182469 0.000000
3 Cl 2.240000 3.927603 0.000000
4 Cl 2.240000 3.926775 3.658868 0.000000
5 Cl 3.927379 2.240000 4.768721 6.009650 0.000000
6 Cl 3.926969 2.240000 6.009924 4.766495 3.658906
7 Br 1.543187 1.543247 3.197052 3.196619 3.196867
8 Br 1.543229 1.543190 3.197078 3.196804 3.197011
6 7 8
6 Cl 0.000000
7 Br 3.196901 0.000000
8 Br 3.196782 2.182397 0.000000
Stoichiometry Al2Br2Cl4
Framework group C1[X(Al2Br2Cl4)]
Deg. of freedom 18
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 13 0 -1.091226 -0.000095 0.000044
2 13 0 1.091243 -0.000116 0.000036
3 17 0 -2.384571 -1.828990 0.000143
4 17 0 -2.383046 1.829878 -0.000210
5 17 0 2.384150 -1.829321 -0.000202
6 17 0 2.383449 1.829585 0.000063
7 35 0 -0.000038 -0.000276 -1.091164
8 35 0 0.000040 -0.000205 1.091234
---------------------------------------------------------------------
Rotational constants (GHZ): 0.7702981 0.4826729 0.3807722
Standard basis: 3-21G (6D, 7F)
There are 124 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
124 basis functions, 276 primitive gaussians, 124 cartesian basis functions
82 alpha electrons 82 beta electrons
nuclear repulsion energy 2276.6118581840 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 124 RedAO= T NBF= 124
NBsUse= 124 1.00D-06 NBFU= 124
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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)
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)
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.
Keep R1 ints in memory in canonical form, NReq=31149617.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -7436.00417151 A.U. after 13 cycles
Convg = 0.1227D-08 -V/T = 1.9972
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
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)
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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -479.68793-479.68766-100.83730-100.83718-100.83715
Alpha occ. eigenvalues -- -100.83705 -62.27959 -62.27949 -55.87713 -55.87638
Alpha occ. eigenvalues -- -55.87569 -55.87535 -55.87457 -55.87397 -55.85545
Alpha occ. eigenvalues -- -55.85523 -9.40374 -9.40324 -9.40316 -9.40277
Alpha occ. eigenvalues -- -8.84833 -8.84829 -7.17254 -7.17248 -7.17245
Alpha occ. eigenvalues -- -7.17239 -7.16610 -7.16599 -7.16592 -7.16581
Alpha occ. eigenvalues -- -7.16565 -7.16564 -7.16541 -7.16534 -6.63909
Alpha occ. eigenvalues -- -6.63903 -6.63745 -6.63708 -6.61620 -6.61616
Alpha occ. eigenvalues -- -4.43121 -4.43001 -2.98736 -2.97858 -2.97846
Alpha occ. eigenvalues -- -2.97597 -2.94746 -2.94645 -2.74165 -2.73505
Alpha occ. eigenvalues -- -2.73438 -2.73394 -2.71973 -2.71936 -2.71771
Alpha occ. eigenvalues -- -2.71683 -2.71660 -2.71567 -1.29848 -1.03109
Alpha occ. eigenvalues -- -0.85350 -0.84011 -0.83943 -0.83272 -0.69650
Alpha occ. eigenvalues -- -0.67334 -0.62108 -0.61287 -0.50564 -0.44510
Alpha occ. eigenvalues -- -0.41868 -0.41627 -0.40717 -0.37250 -0.36357
Alpha occ. eigenvalues -- -0.35896 -0.35308 -0.34700 -0.34531 -0.33979
Alpha occ. eigenvalues -- -0.33723 -0.33573
Alpha virt. eigenvalues -- -0.04977 -0.02965 -0.00631 0.00342 0.00446
Alpha virt. eigenvalues -- 0.06049 0.07217 0.08672 0.10018 0.11012
Alpha virt. eigenvalues -- 0.12429 0.15732 0.16762 0.21983 0.23830
Alpha virt. eigenvalues -- 0.37796 0.39522 0.43485 0.51760 0.54085
Alpha virt. eigenvalues -- 0.54546 0.56206 0.56525 0.58762 0.60520
Alpha virt. eigenvalues -- 0.62781 0.64975 0.65348 0.66945 0.68085
Alpha virt. eigenvalues -- 0.71114 0.72832 0.77011 0.77918 0.78742
Alpha virt. eigenvalues -- 0.80232 0.83428 0.84942 0.88191 1.06014
Alpha virt. eigenvalues -- 24.84589 26.35934
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Al 13.904440 -1.212406 0.338287 0.338225 -0.033642 -0.033667
2 Al -1.212406 13.904371 -0.033658 -0.033655 0.338261 0.338241
3 Cl 0.338287 -0.033658 17.144572 -0.024222 0.000400 -0.000050
4 Cl 0.338225 -0.033655 -0.024222 17.144721 -0.000050 0.000402
5 Cl -0.033642 0.338261 0.000400 -0.000050 17.144646 -0.024219
6 Cl -0.033667 0.338241 -0.000050 0.000402 -0.024219 17.144647
7 Br -0.139148 -0.139047 -0.066953 -0.067001 -0.066985 -0.066954
8 Br -0.139129 -0.139165 -0.066950 -0.066972 -0.066962 -0.066973
7 8
1 Al -0.139148 -0.139129
2 Al -0.139047 -0.139165
3 Cl -0.066953 -0.066950
4 Cl -0.067001 -0.066972
5 Cl -0.066985 -0.066962
6 Cl -0.066954 -0.066973
7 Br 35.782998 -0.842740
8 Br -0.842740 35.783068
Mulliken atomic charges:
1
1 Al -0.022960
2 Al -0.022943
3 Cl -0.291426
4 Cl -0.291448
5 Cl -0.291449
6 Cl -0.291426
7 Br 0.605831
8 Br 0.605822
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Al -0.022960
2 Al -0.022943
3 Cl -0.291426
4 Cl -0.291448
5 Cl -0.291449
6 Cl -0.291426
7 Br 0.605831
8 Br 0.605822
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 2878.0538
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= -0.0033 Z= 0.0006 Tot= 0.0034
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -137.4934 YY= -127.3179 ZZ= -108.0534
XY= 0.0019 XZ= 0.0004 YZ= 0.0002
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -13.2051 YY= -3.0297 ZZ= 16.2348
XY= 0.0019 XZ= 0.0004 YZ= 0.0002
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0009 YYY= -0.0310 ZZZ= 0.0024 XYY= -0.0001
XXY= 0.0053 XXZ= 0.0021 XZZ= 0.0001 YZZ= -0.0055
YYZ= 0.0009 XYZ= -0.0032
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -2297.7902 YYYY= -1237.4417 ZZZZ= -375.2674 XXXY= 0.0007
XXXZ= 0.0053 YYYX= 0.0206 YYYZ= 0.0032 ZZZX= 0.0030
ZZZY= 0.0024 XXYY= -636.0598 XXZZ= -410.0917 YYZZ= -263.6643
XXYZ= 0.0023 YYXZ= 0.0020 ZZXY= 0.0009
N-N= 2.276611858184D+03 E-N=-2.232658044230D+04 KE= 7.457108665357D+03
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 13 -1.031751858 1.031864602 -0.000371988
2 13 1.031687937 -1.031865345 0.000000470
3 17 0.004408962 -0.004406588 -0.012206910
4 17 0.004383202 -0.004371040 0.012197184
5 17 -0.004389360 0.004400604 -0.012203447
6 17 -0.004391096 0.004386762 0.012202266
7 35 -1.257645668 -1.257900951 0.000188391
8 35 1.257697880 1.257891956 0.000194035
-------------------------------------------------------------------
Cartesian Forces: Max 1.257900951 RMS 0.664179200
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 1.140492839 RMS 0.394897374
Search for a local minimum.
Step number 1 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.11574 0.16372 0.17088 0.17088 0.17088
Eigenvalues --- 0.17088 0.19031 0.19031 0.19032 0.19033
Eigenvalues --- 0.19632 0.19968 0.20424 0.25000 1.06534
Eigenvalues --- 1.12434 1.32981 1.33015
RFO step: Lambda=-1.74318678D+00 EMin= 1.15742810D-01
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.396
Iteration 1 RMS(Cart)= 0.04473291 RMS(Int)= 0.00052959
Iteration 2 RMS(Cart)= 0.00076096 RMS(Int)= 0.00002311
Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00002311
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.23299 -0.01357 0.00000 -0.00281 -0.00281 4.23018
R2 4.23299 -0.01353 0.00000 -0.00280 -0.00280 4.23019
R3 2.91620 1.14049 0.00000 0.14688 0.14688 3.06308
R4 2.91628 1.14033 0.00000 0.14687 0.14687 3.06315
R5 4.23299 -0.01355 0.00000 -0.00280 -0.00280 4.23018
R6 4.23299 -0.01355 0.00000 -0.00280 -0.00280 4.23019
R7 2.91631 1.14028 0.00000 0.14687 0.14687 3.06319
R8 2.91621 1.14048 0.00000 0.14688 0.14688 3.06309
A1 1.91138 -0.00006 0.00000 -0.00033 -0.00040 1.91098
A2 1.99128 -0.03242 0.00000 -0.00637 -0.00639 1.98490
A3 1.99128 -0.03243 0.00000 -0.00637 -0.00639 1.98489
A4 1.99084 -0.03237 0.00000 -0.00636 -0.00638 1.98447
A5 1.99100 -0.03238 0.00000 -0.00636 -0.00638 1.98462
A6 1.57077 0.14509 0.00000 0.02894 0.02894 1.59971
A7 1.91141 -0.00007 0.00000 -0.00033 -0.00040 1.91101
A8 1.99105 -0.03241 0.00000 -0.00636 -0.00638 1.98467
A9 1.99124 -0.03241 0.00000 -0.00636 -0.00638 1.98486
A10 1.99108 -0.03240 0.00000 -0.00636 -0.00638 1.98470
A11 1.99101 -0.03240 0.00000 -0.00636 -0.00638 1.98463
A12 1.57076 0.14511 0.00000 0.02894 0.02895 1.59970
A13 1.57082 -0.14510 0.00000 -0.02894 -0.02894 1.54188
A14 1.57083 -0.14511 0.00000 -0.02894 -0.02895 1.54189
D1 -2.03454 -0.02902 0.00000 -0.00592 -0.00590 -2.04043
D2 2.03378 0.02903 0.00000 0.00592 0.00590 2.03967
D3 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017
D4 2.03454 0.02903 0.00000 0.00592 0.00590 2.04044
D5 -2.03364 -0.02906 0.00000 -0.00593 -0.00590 -2.03954
D6 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017
D7 2.03443 0.02902 0.00000 0.00592 0.00589 2.04033
D8 -2.03383 -0.02905 0.00000 -0.00593 -0.00590 -2.03973
D9 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017
D10 -2.03426 -0.02905 0.00000 -0.00593 -0.00590 -2.04016
D11 2.03390 0.02904 0.00000 0.00593 0.00590 2.03980
D12 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017
Item Value Threshold Converged?
Maximum Force 1.140493 0.000450 NO
RMS Force 0.394897 0.000300 NO
Maximum Displacement 0.095449 0.001800 NO
RMS Displacement 0.044486 0.001200 NO
Predicted change in Energy=-6.321043D-01
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -0.846765 0.701382 -0.000278
2 13 0 0.750623 -0.895902 0.000005
3 17 0 -1.761103 1.615706 1.827002
4 17 0 -1.759895 1.614176 -1.828930
5 17 0 1.664177 -1.809802 1.827890
6 17 0 1.664247 -1.809334 -1.828080
7 35 0 -0.870176 -0.919362 0.000004
8 35 0 0.774016 0.724845 0.000004
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 2.258974 0.000000
3 Cl 2.238516 3.994353 0.000000
4 Cl 2.238519 3.993519 3.655932 0.000000
5 Cl 3.994130 2.238517 4.844239 6.067967 0.000000
6 Cl 3.993712 2.238518 6.068241 4.842021 3.655969
7 Br 1.620913 1.620968 3.249345 3.248909 3.249153
8 Br 1.620951 1.620915 3.249366 3.249095 3.249305
6 7 8
6 Cl 0.000000
7 Br 3.249190 0.000000
8 Br 3.249072 2.325249 0.000000
Stoichiometry Al2Br2Cl4
Framework group C1[X(Al2Br2Cl4)]
Deg. of freedom 18
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 13 0 -1.129479 -0.000096 0.000044
2 13 0 1.129496 -0.000110 0.000035
3 17 0 -2.422321 -1.827529 0.000146
4 17 0 -2.420819 1.828403 -0.000211
5 17 0 2.421918 -1.827842 -0.000193
6 17 0 2.421203 1.828128 0.000057
7 35 0 -0.000036 -0.000284 -1.162590
8 35 0 0.000039 -0.000203 1.162658
---------------------------------------------------------------------
Rotational constants (GHZ): 0.7423966 0.4584284 0.3725714
Standard basis: 3-21G (6D, 7F)
There are 124 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
124 basis functions, 276 primitive gaussians, 124 cartesian basis functions
82 alpha electrons 82 beta electrons
nuclear repulsion energy 2211.0959246652 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 124 RedAO= T NBF= 124
NBsUse= 124 1.00D-06 NBFU= 124
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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)
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)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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.
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.
Keep R1 ints in memory in canonical form, NReq=31149617.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -7436.60414129 A.U. after 13 cycles
Convg = 0.8656D-09 -V/T = 1.9976
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 13 -0.777771464 0.777845243 -0.000284325
2 13 0.777721415 -0.777850249 0.000001481
3 17 0.004470032 -0.004467874 -0.011474430
4 17 0.004446598 -0.004435651 0.011467312
5 17 -0.004452295 0.004462578 -0.011472121
6 17 -0.004453531 0.004449774 0.011471236
7 35 -0.944583820 -0.944767719 0.000142501
8 35 0.944623065 0.944763898 0.000148346
-------------------------------------------------------------------
Cartesian Forces: Max 0.944767719 RMS 0.499594616
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.858036822 RMS 0.296572416
Search for a local minimum.
Step number 2 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -6.00D-01 DEPred=-6.32D-01 R= 9.49D-01
SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0139D-01
Trust test= 9.49D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled.
Quartic linear search produced a step of 2.00000.
Iteration 1 RMS(Cart)= 0.05885510 RMS(Int)= 0.03179322
Iteration 2 RMS(Cart)= 0.03023618 RMS(Int)= 0.00014262
Iteration 3 RMS(Cart)= 0.00005830 RMS(Int)= 0.00013780
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013780
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.23018 -0.01302 -0.00561 0.00000 -0.00561 4.22457
R2 4.23019 -0.01299 -0.00560 0.00000 -0.00560 4.22459
R3 3.06308 0.85804 0.29376 0.00000 0.29376 3.35684
R4 3.06315 0.85792 0.29375 0.00000 0.29375 3.35690
R5 4.23018 -0.01301 -0.00561 0.00000 -0.00561 4.22458
R6 4.23019 -0.01300 -0.00560 0.00000 -0.00560 4.22458
R7 3.06319 0.85789 0.29374 0.00000 0.29374 3.35693
R8 3.06309 0.85803 0.29376 0.00000 0.29376 3.35685
A1 1.91098 -0.00044 -0.00080 0.00000 -0.00121 1.90977
A2 1.98490 -0.02205 -0.01277 0.00000 -0.01288 1.97202
A3 1.98489 -0.02206 -0.01277 0.00000 -0.01288 1.97201
A4 1.98447 -0.02201 -0.01275 0.00000 -0.01286 1.97161
A5 1.98462 -0.02202 -0.01276 0.00000 -0.01287 1.97176
A6 1.59971 0.09806 0.05789 0.00000 0.05790 1.65761
A7 1.91101 -0.00044 -0.00080 0.00000 -0.00121 1.90980
A8 1.98467 -0.02204 -0.01276 0.00000 -0.01287 1.97179
A9 1.98486 -0.02205 -0.01277 0.00000 -0.01288 1.97198
A10 1.98470 -0.02204 -0.01276 0.00000 -0.01287 1.97183
A11 1.98463 -0.02203 -0.01276 0.00000 -0.01287 1.97176
A12 1.59970 0.09808 0.05789 0.00000 0.05790 1.65760
A13 1.54188 -0.09807 -0.05789 0.00000 -0.05790 1.48398
A14 1.54189 -0.09808 -0.05789 0.00000 -0.05790 1.48399
D1 -2.04043 -0.01939 -0.01179 0.00000 -0.01163 -2.05206
D2 2.03967 0.01940 0.01179 0.00000 0.01163 2.05130
D3 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017
D4 2.04044 0.01939 0.01179 0.00000 0.01163 2.05207
D5 -2.03954 -0.01942 -0.01181 0.00000 -0.01164 -2.05118
D6 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017
D7 2.04033 0.01939 0.01179 0.00000 0.01163 2.05195
D8 -2.03973 -0.01941 -0.01180 0.00000 -0.01164 -2.05137
D9 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017
D10 -2.04016 -0.01941 -0.01180 0.00000 -0.01164 -2.05180
D11 2.03980 0.01940 0.01180 0.00000 0.01163 2.05143
D12 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017
Item Value Threshold Converged?
Maximum Force 0.858037 0.000450 NO
RMS Force 0.296572 0.000300 NO
Maximum Displacement 0.196162 0.001800 NO
RMS Displacement 0.087544 0.001200 NO
Predicted change in Energy=-6.904825D-01
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -0.896915 0.751527 -0.000293
2 13 0 0.800769 -0.946050 0.000014
3 17 0 -1.810818 1.665416 1.823785
4 17 0 -1.809611 1.663902 -1.825744
5 17 0 1.713898 -1.859510 1.824698
6 17 0 1.713963 -1.859055 -1.824868
7 35 0 -0.973968 -1.023166 0.000011
8 35 0 0.877806 0.828645 0.000013
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 2.400812 0.000000
3 Cl 2.235547 4.119014 0.000000
4 Cl 2.235557 4.118170 3.649529 0.000000
5 Cl 4.118793 2.235551 4.984850 6.176996 0.000000
6 Cl 4.118361 2.235553 6.177268 4.982650 3.649565
7 Br 1.776365 1.776411 3.354838 3.354402 3.354636
8 Br 1.776396 1.776366 3.354851 3.354587 3.354803
6 7 8
6 Cl 0.000000
7 Br 3.354678 0.000000
8 Br 3.354561 2.618830 0.000000
Stoichiometry Al2Br2Cl4
Framework group C1[X(Al2Br2Cl4)]
Deg. of freedom 18
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 13 0 -1.200398 -0.000097 0.000043
2 13 0 1.200414 -0.000100 0.000032
3 17 0 -2.492611 -1.824338 0.000157
4 17 0 -2.491149 1.825191 -0.000217
5 17 0 2.492239 -1.824621 -0.000170
6 17 0 2.491501 1.824945 0.000041
7 35 0 -0.000032 -0.000305 -1.309383
8 35 0 0.000036 -0.000194 1.309447
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6863032 0.4152904 0.3579008
Standard basis: 3-21G (6D, 7F)
There are 124 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
124 basis functions, 276 primitive gaussians, 124 cartesian basis functions
82 alpha electrons 82 beta electrons
nuclear repulsion energy 2095.3397189418 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 124 RedAO= T NBF= 124
NBsUse= 124 1.00D-06 NBFU= 124
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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)
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)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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.
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.
Keep R1 ints in memory in canonical form, NReq=31149909.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -7437.38729092 A.U. after 12 cycles
Convg = 0.2153D-08 -V/T = 1.9983
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 13 -0.444158475 0.444184716 -0.000170332
2 13 0.444127323 -0.444193490 0.000000290
3 17 0.004861101 -0.004859295 -0.009980743
4 17 0.004842038 -0.004832936 0.009979323
5 17 -0.004846611 0.004855414 -0.009980777
6 17 -0.004847194 0.004844212 0.009980937
7 35 -0.523396630 -0.523489157 0.000083273
8 35 0.523418449 0.523490535 0.000088028
-------------------------------------------------------------------
Cartesian Forces: Max 0.523490535 RMS 0.280305967
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.480471329 RMS 0.165318712
Search for a local minimum.
Step number 3 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 2 3
ITU= 0 1 0
Use linear search instead of GDIIS.
Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841
Quartic linear search produced a step of 1.68170.
Iteration 1 RMS(Cart)= 0.06272670 RMS(Int)= 0.09980336
Iteration 2 RMS(Cart)= 0.06402761 RMS(Int)= 0.03117874
Iteration 3 RMS(Cart)= 0.02961584 RMS(Int)= 0.00040965
Iteration 4 RMS(Cart)= 0.00000498 RMS(Int)= 0.00040964
Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040964
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.22457 -0.01212 -0.00944 0.00000 -0.00944 4.21514
R2 4.22459 -0.01210 -0.00941 0.00000 -0.00941 4.21518
R3 3.35684 0.48047 0.49402 0.00000 0.49402 3.85086
R4 3.35690 0.48042 0.49400 0.00000 0.49400 3.85090
R5 4.22458 -0.01211 -0.00943 0.00000 -0.00943 4.21515
R6 4.22458 -0.01211 -0.00942 0.00000 -0.00942 4.21516
R7 3.35693 0.48040 0.49399 0.00000 0.49399 3.85092
R8 3.35685 0.48047 0.49402 0.00000 0.49402 3.85086
A1 1.90977 0.00046 -0.00203 0.00000 -0.00326 1.90652
A2 1.97202 -0.00795 -0.02166 0.00000 -0.02200 1.95001
A3 1.97201 -0.00795 -0.02167 0.00000 -0.02201 1.95000
A4 1.97161 -0.00792 -0.02163 0.00000 -0.02197 1.94964
A5 1.97176 -0.00793 -0.02164 0.00000 -0.02198 1.94978
A6 1.65761 0.03373 0.09737 0.00000 0.09737 1.75498
A7 1.90980 0.00046 -0.00203 0.00000 -0.00326 1.90654
A8 1.97179 -0.00794 -0.02165 0.00000 -0.02199 1.94980
A9 1.97198 -0.00795 -0.02165 0.00000 -0.02200 1.94998
A10 1.97183 -0.00794 -0.02165 0.00000 -0.02199 1.94984
A11 1.97176 -0.00793 -0.02164 0.00000 -0.02199 1.94977
A12 1.65760 0.03374 0.09737 0.00000 0.09737 1.75498
A13 1.48398 -0.03374 -0.09737 0.00000 -0.09737 1.38661
A14 1.48399 -0.03374 -0.09737 0.00000 -0.09737 1.38662
D1 -2.05206 -0.00613 -0.01956 0.00000 -0.01909 -2.07115
D2 2.05130 0.00614 0.01956 0.00000 0.01909 2.07040
D3 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017
D4 2.05207 0.00613 0.01956 0.00000 0.01909 2.07116
D5 -2.05118 -0.00616 -0.01958 0.00000 -0.01911 -2.07029
D6 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017
D7 2.05195 0.00613 0.01955 0.00000 0.01908 2.07104
D8 -2.05137 -0.00615 -0.01957 0.00000 -0.01910 -2.07047
D9 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017
D10 -2.05180 -0.00615 -0.01957 0.00000 -0.01910 -2.07091
D11 2.05143 0.00614 0.01957 0.00000 0.01909 2.07053
D12 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017
Item Value Threshold Converged?
Maximum Force 0.480471 0.000450 NO
RMS Force 0.165319 0.000300 NO
Maximum Displacement 0.344685 0.001800 NO
RMS Displacement 0.143334 0.001200 NO
Predicted change in Energy=-3.131219D-01
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -0.968988 0.823593 -0.000315
2 13 0 0.872834 -1.018120 0.000028
3 17 0 -1.882939 1.737530 1.817592
4 17 0 -1.881738 1.736046 -1.819596
5 17 0 1.786031 -1.931623 1.818542
6 17 0 1.786089 -1.931187 -1.818681
7 35 0 -1.156347 -1.205565 0.000021
8 35 0 1.060180 1.011037 0.000026
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 2.604653 0.000000
3 Cl 2.230554 4.300167 0.000000
4 Cl 2.230575 4.299317 3.637188 0.000000
5 Cl 4.299952 2.230562 5.188837 6.335643 0.000000
6 Cl 4.299502 2.230566 6.335908 5.186670 3.637222
7 Br 2.037790 2.037820 3.534588 3.534158 3.534369
8 Br 2.037807 2.037788 3.534584 3.534338 3.534559
6 7 8
6 Cl 0.000000
7 Br 3.534421 0.000000
8 Br 3.534307 3.134696 0.000000
Stoichiometry Al2Br2Cl4
Framework group C1[X(Al2Br2Cl4)]
Deg. of freedom 18
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 13 0 -1.302320 -0.000097 0.000039
2 13 0 1.302333 -0.000086 0.000028
3 17 0 -2.594585 -1.818179 0.000221
4 17 0 -2.593180 1.819009 -0.000275
5 17 0 2.594253 -1.818424 -0.000085
6 17 0 2.593491 1.818798 -0.000031
7 35 0 -0.000024 -0.000383 -1.567319
8 35 0 0.000029 -0.000134 1.567377
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5943185 0.3558075 0.3379906
Standard basis: 3-21G (6D, 7F)
There are 124 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
124 basis functions, 276 primitive gaussians, 124 cartesian basis functions
82 alpha electrons 82 beta electrons
nuclear repulsion energy 1936.2657625574 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 124 RedAO= T NBF= 124
NBsUse= 124 1.00D-06 NBFU= 124
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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)
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)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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.
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.
Keep R1 ints in memory in canonical form, NReq=31149909.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -7437.98551630 A.U. after 13 cycles
Convg = 0.4017D-08 -V/T = 1.9989
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 13 -0.174474772 0.174471623 -0.000077494
2 13 0.174459336 -0.174480103 -0.000002085
3 17 0.006232405 -0.006231078 -0.007871800
4 17 0.006220260 -0.006213139 0.007879780
5 17 -0.006222260 0.006229446 -0.007875554
6 17 -0.006222852 0.006220542 0.007877735
7 35 -0.175612058 -0.175638348 0.000032977
8 35 0.175619941 0.175641058 0.000036441
-------------------------------------------------------------------
Cartesian Forces: Max 0.175641058 RMS 0.101180487
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.168744513 RMS 0.058280909
Search for a local minimum.
Step number 4 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 3 4
ITU= 0 0 1 0
Use linear search instead of GDIIS.
Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500
Quartic linear search produced a step of 0.99994.
Iteration 1 RMS(Cart)= 0.06636548 RMS(Int)= 0.09985341
Iteration 2 RMS(Cart)= 0.06216509 RMS(Int)= 0.03123335
Iteration 3 RMS(Cart)= 0.02888634 RMS(Int)= 0.00050734
Iteration 4 RMS(Cart)= 0.00000421 RMS(Int)= 0.00050734
Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050734
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.21514 -0.01152 -0.00943 0.00000 -0.00943 4.20570
R2 4.21518 -0.01151 -0.00941 0.00000 -0.00941 4.20576
R3 3.85086 0.16874 0.49399 0.00000 0.49399 4.34485
R4 3.85090 0.16873 0.49396 0.00000 0.49396 4.34486
R5 4.21515 -0.01152 -0.00943 0.00000 -0.00943 4.20573
R6 4.21516 -0.01152 -0.00942 0.00000 -0.00942 4.20574
R7 3.85092 0.16872 0.49396 0.00000 0.49396 4.34488
R8 3.85086 0.16874 0.49398 0.00000 0.49398 4.34484
A1 1.90652 0.00494 -0.00326 0.00000 -0.00476 1.90176
A2 1.95001 0.00202 -0.02200 0.00000 -0.02245 1.92756
A3 1.95000 0.00202 -0.02201 0.00000 -0.02245 1.92754
A4 1.94964 0.00204 -0.02197 0.00000 -0.02242 1.92722
A5 1.94978 0.00203 -0.02198 0.00000 -0.02243 1.92735
A6 1.75498 -0.01424 0.09736 0.00000 0.09732 1.85231
A7 1.90654 0.00494 -0.00326 0.00000 -0.00476 1.90178
A8 1.94980 0.00203 -0.02199 0.00000 -0.02244 1.92737
A9 1.94998 0.00202 -0.02199 0.00000 -0.02244 1.92754
A10 1.94984 0.00203 -0.02199 0.00000 -0.02244 1.92741
A11 1.94977 0.00203 -0.02198 0.00000 -0.02243 1.92734
A12 1.75498 -0.01424 0.09737 0.00000 0.09733 1.85230
A13 1.38661 0.01424 -0.09736 0.00000 -0.09733 1.28929
A14 1.38662 0.01424 -0.09737 0.00000 -0.09733 1.28929
D1 -2.07115 0.00470 -0.01908 0.00000 -0.01852 -2.08966
D2 2.07040 -0.00469 0.01909 0.00000 0.01852 2.08892
D3 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016
D4 2.07116 -0.00470 0.01909 0.00000 0.01852 2.08968
D5 -2.07029 0.00468 -0.01911 0.00000 -0.01854 -2.08883
D6 0.00017 0.00000 0.00000 0.00000 0.00000 0.00016
D7 2.07104 -0.00470 0.01908 0.00000 0.01851 2.08955
D8 -2.07047 0.00469 -0.01910 0.00000 -0.01853 -2.08900
D9 0.00017 0.00000 0.00000 0.00000 0.00000 0.00016
D10 -2.07091 0.00469 -0.01910 0.00000 -0.01853 -2.08944
D11 2.07053 -0.00469 0.01909 0.00000 0.01852 2.08905
D12 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016
Item Value Threshold Converged?
Maximum Force 0.168745 0.000450 NO
RMS Force 0.058281 0.000300 NO
Maximum Displacement 0.361392 0.001800 NO
RMS Displacement 0.139438 0.001200 NO
Predicted change in Energy=-8.197738D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.025062 0.879661 -0.000333
2 13 0 0.928901 -1.074193 0.000039
3 17 0 -1.940012 1.794599 1.810434
4 17 0 -1.938819 1.793145 -1.812476
5 17 0 1.843118 -1.988692 1.811415
6 17 0 1.843168 -1.988275 -1.811529
7 35 0 -1.347565 -1.396806 0.000029
8 35 0 1.251394 1.202270 0.000038
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 2.763243 0.000000
3 Cl 2.225561 4.442765 0.000000
4 Cl 2.225594 4.441920 3.622911 0.000000
5 Cl 4.442559 2.225575 5.350268 6.460489 0.000000
6 Cl 4.442097 2.225580 6.460743 5.348136 3.622943
7 Br 2.299197 2.299212 3.716669 3.716253 3.716438
8 Br 2.299202 2.299193 3.716647 3.716423 3.716647
6 7 8
6 Cl 0.000000
7 Br 3.716498 0.000000
8 Br 3.716389 3.675566 0.000000
Stoichiometry Al2Br2Cl4
Framework group C1[X(Al2Br2Cl4)]
Deg. of freedom 18
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 13 0 -1.381616 0.000033 0.000097
2 13 0 1.381627 0.000026 0.000075
3 17 0 -2.675284 -0.000467 1.811049
4 17 0 -2.673929 0.000412 -1.811862
5 17 0 2.674984 -0.000745 1.811265
6 17 0 2.674207 0.000650 -1.811678
7 35 0 -0.000012 -1.837758 -0.000279
8 35 0 0.000019 1.837808 0.000810
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5094176 0.3234232 0.3087809
Standard basis: 3-21G (6D, 7F)
There are 124 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
124 basis functions, 276 primitive gaussians, 124 cartesian basis functions
82 alpha electrons 82 beta electrons
nuclear repulsion energy 1809.8128964680 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 124 RedAO= T NBF= 124
NBsUse= 124 1.00D-06 NBFU= 124
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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)
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)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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.
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.
Keep R1 ints in memory in canonical form, NReq=31149909.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -7438.16668672 A.U. after 13 cycles
Convg = 0.8550D-08 -V/T = 1.9992
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 13 -0.070497940 0.070489711 -0.000042285
2 13 0.070489348 -0.070495938 -0.000003996
3 17 0.007639087 -0.007638049 -0.006261325
4 17 0.007632758 -0.007627235 0.006276639
5 17 -0.007632157 0.007638178 -0.006268033
6 17 -0.007633562 0.007631638 0.006271631
7 35 -0.036787876 -0.036792871 0.000012835
8 35 0.036790341 0.036794567 0.000014534
-------------------------------------------------------------------
Cartesian Forces: Max 0.070497940 RMS 0.032860231
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.044261988 RMS 0.019294293
Search for a local minimum.
Step number 5 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 4 5
ITU= 0 0 0 1 0
Use linear search instead of GDIIS.
Linear search step of 1.100 exceeds DXMaxT= 0.505 scaled by 0.917
Quartic linear search produced a step of 0.99993.
Iteration 1 RMS(Cart)= 0.07166362 RMS(Int)= 0.09988367
Iteration 2 RMS(Cart)= 0.06031624 RMS(Int)= 0.03126578
Iteration 3 RMS(Cart)= 0.02813584 RMS(Int)= 0.00050208
Iteration 4 RMS(Cart)= 0.00000368 RMS(Int)= 0.00050208
Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050208
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.20570 -0.01137 -0.00943 0.00000 -0.00943 4.19627
R2 4.20576 -0.01137 -0.00941 0.00000 -0.00941 4.19635
R3 4.34485 0.04426 0.49395 0.00000 0.49395 4.83880
R4 4.34486 0.04426 0.49393 0.00000 0.49393 4.83879
R5 4.20573 -0.01138 -0.00943 0.00000 -0.00943 4.19630
R6 4.20574 -0.01138 -0.00942 0.00000 -0.00942 4.19632
R7 4.34488 0.04426 0.49392 0.00000 0.49392 4.83880
R8 4.34484 0.04426 0.49395 0.00000 0.49395 4.83879
A1 1.90176 0.00981 -0.00476 0.00000 -0.00623 1.89552
A2 1.92756 0.00454 -0.02245 0.00000 -0.02292 1.90464
A3 1.92754 0.00454 -0.02245 0.00000 -0.02293 1.90462
A4 1.92722 0.00455 -0.02242 0.00000 -0.02289 1.90433
A5 1.92735 0.00454 -0.02243 0.00000 -0.02290 1.90445
A6 1.85231 -0.02865 0.09732 0.00000 0.09724 1.94954
A7 1.90178 0.00981 -0.00476 0.00000 -0.00624 1.89555
A8 1.92737 0.00454 -0.02244 0.00000 -0.02291 1.90446
A9 1.92754 0.00453 -0.02244 0.00000 -0.02292 1.90462
A10 1.92741 0.00454 -0.02243 0.00000 -0.02291 1.90450
A11 1.92734 0.00454 -0.02243 0.00000 -0.02291 1.90443
A12 1.85230 -0.02865 0.09732 0.00000 0.09724 1.94954
A13 1.28929 0.02865 -0.09732 0.00000 -0.09724 1.19205
A14 1.28929 0.02865 -0.09732 0.00000 -0.09724 1.19205
D1 -2.08966 0.00911 -0.01851 0.00000 -0.01797 -2.10763
D2 2.08892 -0.00910 0.01852 0.00000 0.01797 2.10689
D3 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016
D4 2.08968 -0.00911 0.01852 0.00000 0.01797 2.10764
D5 -2.08883 0.00909 -0.01854 0.00000 -0.01799 -2.10682
D6 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016
D7 2.08955 -0.00910 0.01851 0.00000 0.01796 2.10751
D8 -2.08900 0.00910 -0.01853 0.00000 -0.01798 -2.10698
D9 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016
D10 -2.08944 0.00910 -0.01853 0.00000 -0.01798 -2.10742
D11 2.08905 -0.00910 0.01852 0.00000 0.01797 2.10702
D12 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016
Item Value Threshold Converged?
Maximum Force 0.044262 0.000450 NO
RMS Force 0.019294 0.000300 NO
Maximum Displacement 0.375895 0.001800 NO
RMS Displacement 0.136894 0.001200 NO
Predicted change in Energy=-5.187272D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.064506 0.919099 -0.000347
2 13 0 0.968337 -1.113636 0.000048
3 17 0 -1.981375 1.835959 1.802331
4 17 0 -1.980192 1.834537 -1.804402
5 17 0 1.884496 -2.030052 1.803335
6 17 0 1.884538 -2.029653 -1.803429
7 35 0 -1.546456 -1.595721 0.000034
8 35 0 1.450282 1.401178 0.000047
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 2.874798 0.000000
3 Cl 2.220569 4.544132 0.000000
4 Cl 2.220613 4.543302 3.606734 0.000000
5 Cl 4.543938 2.220587 5.467266 6.548788 0.000000
6 Cl 4.543469 2.220595 6.549027 5.465172 3.606764
7 Br 2.560585 2.560585 3.900494 3.900100 3.900253
8 Br 2.560577 2.560578 3.900453 3.900255 3.900478
6 7 8
6 Cl 0.000000
7 Br 3.900320 0.000000
8 Br 3.900219 4.238141 0.000000
Stoichiometry Al2Br2Cl4
Framework group C1[X(Al2Br2Cl4)]
Deg. of freedom 18
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 13 0 -1.437394 0.000024 -0.000116
2 13 0 1.437404 0.000028 0.000279
3 17 0 -2.734037 0.000050 1.802562
4 17 0 -2.732195 -0.000120 -1.804171
5 17 0 2.733229 -0.000186 1.803566
6 17 0 2.732977 0.000126 -1.803198
7 35 0 0.000008 -2.119049 0.000265
8 35 0 0.000001 2.119092 0.000278
---------------------------------------------------------------------
Rotational constants (GHZ): 0.4343026 0.3136575 0.2709652
Standard basis: 3-21G (6D, 7F)
There are 124 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
124 basis functions, 276 primitive gaussians, 124 cartesian basis functions
82 alpha electrons 82 beta electrons
nuclear repulsion energy 1707.0824288532 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 124 RedAO= T NBF= 124
NBsUse= 124 1.00D-06 NBFU= 124
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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)
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)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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.
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.
Keep R1 ints in memory in canonical form, NReq=31149909.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -7438.18583432 A.U. after 12 cycles
Convg = 0.5872D-08 -V/T = 1.9993
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 13 -0.032094848 0.032088417 -0.000029742
2 13 0.032089533 -0.032092596 -0.000004823
3 17 0.008640885 -0.008640220 -0.004806575
4 17 0.008639264 -0.008634963 0.004826900
5 17 -0.008636668 0.008641441 -0.004815354
6 17 -0.008638610 0.008637201 0.004819753
7 35 0.015651313 0.015652397 0.000004388
8 35 -0.015650869 -0.015651677 0.000005452
-------------------------------------------------------------------
Cartesian Forces: Max 0.032094848 RMS 0.015531066
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.030467931 RMS 0.012997600
Search for a local minimum.
Step number 6 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 5 6
ITU= 0 0 0 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.09135 0.11574 0.14436 0.17088 0.17088
Eigenvalues --- 0.17088 0.17095 0.17594 0.19104 0.19476
Eigenvalues --- 0.21593 0.21594 0.21594 0.21595 0.26270
Eigenvalues --- 1.11208 1.28914 1.32998
RFO step: Lambda=-2.36657594D-02 EMin= 9.13501831D-02
Quartic linear search produced a step of -0.32038.
Iteration 1 RMS(Cart)= 0.09724689 RMS(Int)= 0.00513656
Iteration 2 RMS(Cart)= 0.00562236 RMS(Int)= 0.00116914
Iteration 3 RMS(Cart)= 0.00000829 RMS(Int)= 0.00116913
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116913
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.19627 -0.01104 0.00302 -0.05696 -0.05394 4.14233
R2 4.19635 -0.01104 0.00302 -0.05698 -0.05397 4.14238
R3 4.83880 -0.00328 -0.15825 0.01399 -0.14426 4.69455
R4 4.83879 -0.00328 -0.15825 0.01400 -0.14425 4.69454
R5 4.19630 -0.01104 0.00302 -0.05697 -0.05395 4.14235
R6 4.19632 -0.01104 0.00302 -0.05698 -0.05396 4.14236
R7 4.83880 -0.00328 -0.15824 0.01400 -0.14425 4.69456
R8 4.83879 -0.00328 -0.15825 0.01400 -0.14426 4.69453
A1 1.89552 0.01383 0.00200 0.06792 0.06824 1.96376
A2 1.90464 0.00445 0.00734 0.01346 0.01871 1.92335
A3 1.90462 0.00445 0.00735 0.01346 0.01871 1.92333
A4 1.90433 0.00445 0.00733 0.01350 0.01874 1.92307
A5 1.90445 0.00444 0.00734 0.01346 0.01870 1.92315
A6 1.94954 -0.03047 -0.03115 -0.11683 -0.14907 1.80048
A7 1.89555 0.01383 0.00200 0.06791 0.06823 1.96378
A8 1.90446 0.00445 0.00734 0.01348 0.01873 1.92318
A9 1.90462 0.00444 0.00734 0.01343 0.01868 1.92331
A10 1.90450 0.00445 0.00734 0.01348 0.01872 1.92322
A11 1.90443 0.00445 0.00734 0.01349 0.01873 1.92316
A12 1.94954 -0.03047 -0.03115 -0.11683 -0.14907 1.80048
A13 1.19205 0.03047 0.03115 0.11683 0.14907 1.34111
A14 1.19205 0.03047 0.03115 0.11683 0.14907 1.34112
D1 -2.10763 0.01095 0.00576 0.04892 0.05432 -2.05331
D2 2.10689 -0.01095 -0.00576 -0.04887 -0.05428 2.05261
D3 -0.00016 0.00000 0.00000 -0.00002 -0.00002 -0.00018
D4 2.10764 -0.01095 -0.00576 -0.04891 -0.05432 2.05333
D5 -2.10682 0.01095 0.00576 0.04886 0.05427 -2.05255
D6 0.00016 0.00000 0.00000 0.00002 0.00002 0.00018
D7 2.10751 -0.01095 -0.00576 -0.04890 -0.05430 2.05321
D8 -2.10698 0.01095 0.00576 0.04888 0.05429 -2.05270
D9 0.00016 0.00000 0.00000 0.00002 0.00002 0.00018
D10 -2.10742 0.01095 0.00576 0.04889 0.05429 -2.05312
D11 2.10702 -0.01095 -0.00576 -0.04888 -0.05429 2.05274
D12 -0.00016 0.00000 0.00000 -0.00002 -0.00002 -0.00018
Item Value Threshold Converged?
Maximum Force 0.030468 0.000450 NO
RMS Force 0.012998 0.000300 NO
Maximum Displacement 0.230824 0.001800 NO
RMS Displacement 0.095589 0.001200 NO
Predicted change in Energy=-1.440830D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.139730 0.994305 -0.000405
2 13 0 1.043547 -1.188854 0.000035
3 17 0 -2.001334 1.855897 1.821758
4 17 0 -2.000162 1.854549 -1.823793
5 17 0 1.904466 -2.049968 1.822761
6 17 0 1.904528 -2.049665 -1.822810
7 35 0 -1.424334 -1.473585 0.000026
8 35 0 1.328143 1.279031 0.000046
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.087536 0.000000
3 Cl 2.192027 4.675520 0.000000
4 Cl 2.192055 4.674699 3.645552 0.000000
5 Cl 4.675325 2.192038 5.523682 6.617305 0.000000
6 Cl 4.674871 2.192042 6.617556 5.521729 3.645571
7 Br 2.484247 2.484252 3.838891 3.838537 3.838683
8 Br 2.484243 2.484241 3.838857 3.838649 3.838837
6 7 8
6 Cl 0.000000
7 Br 3.838739 0.000000
8 Br 3.838651 3.892688 0.000000
Stoichiometry Al2Br2Cl4
Framework group C1[X(Al2Br2Cl4)]
Deg. of freedom 18
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 13 0 -1.543764 0.000019 -0.000175
2 13 0 1.543772 0.000018 0.000265
3 17 0 -2.762248 0.000043 1.821988
4 17 0 -2.760466 -0.000081 -1.823563
5 17 0 2.761433 -0.000153 1.822991
6 17 0 2.761263 0.000105 -1.822580
7 35 0 -0.000001 -1.946330 0.000256
8 35 0 0.000007 1.946358 0.000276
---------------------------------------------------------------------
Rotational constants (GHZ): 0.4755766 0.3044625 0.2818479
Standard basis: 3-21G (6D, 7F)
There are 124 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
124 basis functions, 276 primitive gaussians, 124 cartesian basis functions
82 alpha electrons 82 beta electrons
nuclear repulsion energy 1738.3236533850 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 124 RedAO= T NBF= 124
NBsUse= 124 1.00D-06 NBFU= 124
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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)
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)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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.
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.
Keep R1 ints in memory in canonical form, NReq=31149909.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -7438.20823765 A.U. after 12 cycles
Convg = 0.9019D-08 -V/T = 1.9993
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 13 -0.023888716 0.023884080 -0.000022246
2 13 0.023884403 -0.023887127 -0.000002387
3 17 0.004535417 -0.004535040 -0.000931468
4 17 0.004534798 -0.004532039 0.000943308
5 17 -0.004532823 0.004535848 -0.000936458
6 17 -0.004534140 0.004533151 0.000938888
7 35 0.003193300 0.003193131 0.000004689
8 35 -0.003192238 -0.003192005 0.000005673
-------------------------------------------------------------------
Cartesian Forces: Max 0.023888716 RMS 0.010187691
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.019303159 RMS 0.008178265
Search for a local minimum.
Step number 7 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 6 7
DE= -2.24D-02 DEPred=-1.44D-02 R= 1.55D+00
SS= 1.41D+00 RLast= 4.68D-01 DXNew= 8.4853D-01 1.4054D+00
Trust test= 1.55D+00 RLast= 4.68D-01 DXMaxT set to 8.49D-01
ITU= 1 0 0 0 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.06687 0.11574 0.13933 0.15294 0.17088
Eigenvalues --- 0.17088 0.17088 0.17909 0.18754 0.19920
Eigenvalues --- 0.20561 0.20561 0.20562 0.20562 0.23876
Eigenvalues --- 1.15567 1.27165 1.32998
RFO step: Lambda=-6.92451991D-03 EMin= 6.68716466D-02
Quartic linear search produced a step of 0.75796.
Iteration 1 RMS(Cart)= 0.09515219 RMS(Int)= 0.00570300
Iteration 2 RMS(Cart)= 0.00444124 RMS(Int)= 0.00258862
Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00258862
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00258862
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.14233 -0.00434 -0.04088 -0.00113 -0.04201 4.10032
R2 4.14238 -0.00434 -0.04091 -0.00114 -0.04205 4.10034
R3 4.69455 0.00474 -0.10934 0.08657 -0.02277 4.67177
R4 4.69454 0.00474 -0.10934 0.08657 -0.02277 4.67177
R5 4.14235 -0.00434 -0.04089 -0.00113 -0.04202 4.10033
R6 4.14236 -0.00434 -0.04090 -0.00113 -0.04203 4.10033
R7 4.69456 0.00474 -0.10933 0.08657 -0.02277 4.67179
R8 4.69453 0.00474 -0.10934 0.08657 -0.02277 4.67176
A1 1.96376 0.00920 0.05172 0.04179 0.09001 2.05377
A2 1.92335 0.00194 0.01418 -0.00246 0.00713 1.93048
A3 1.92333 0.00194 0.01418 -0.00246 0.00713 1.93046
A4 1.92307 0.00195 0.01420 -0.00241 0.00721 1.93027
A5 1.92315 0.00194 0.01418 -0.00243 0.00716 1.93032
A6 1.80048 -0.01930 -0.11299 -0.03909 -0.15439 1.64609
A7 1.96378 0.00920 0.05172 0.04178 0.09001 2.05378
A8 1.92318 0.00195 0.01419 -0.00243 0.00717 1.93035
A9 1.92331 0.00194 0.01416 -0.00246 0.00711 1.93042
A10 1.92322 0.00194 0.01419 -0.00244 0.00717 1.93039
A11 1.92316 0.00195 0.01420 -0.00243 0.00719 1.93035
A12 1.80048 -0.01930 -0.11299 -0.03909 -0.15439 1.64609
A13 1.34111 0.01930 0.11299 0.03909 0.15439 1.49550
A14 1.34112 0.01930 0.11299 0.03909 0.15439 1.49551
D1 -2.05331 0.00724 0.04117 0.02497 0.06482 -1.98849
D2 2.05261 -0.00723 -0.04114 -0.02494 -0.06476 1.98785
D3 -0.00018 0.00000 -0.00002 -0.00002 -0.00003 -0.00021
D4 2.05333 -0.00724 -0.04117 -0.02497 -0.06482 1.98850
D5 -2.05255 0.00723 0.04113 0.02492 0.06474 -1.98781
D6 0.00018 0.00000 0.00002 0.00002 0.00003 0.00021
D7 2.05321 -0.00724 -0.04116 -0.02496 -0.06480 1.98841
D8 -2.05270 0.00723 0.04115 0.02495 0.06478 -1.98792
D9 0.00018 0.00000 0.00002 0.00002 0.00003 0.00021
D10 -2.05312 0.00723 0.04115 0.02494 0.06477 -1.98835
D11 2.05274 -0.00724 -0.04115 -0.02495 -0.06478 1.98796
D12 -0.00018 0.00000 -0.00002 -0.00002 -0.00003 -0.00021
Item Value Threshold Converged?
Maximum Force 0.019303 0.000450 NO
RMS Force 0.008178 0.000300 NO
Maximum Displacement 0.183497 0.001800 NO
RMS Displacement 0.094647 0.001200 NO
Predicted change in Energy=-9.963946D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.236832 1.091384 -0.000490
2 13 0 1.140628 -1.285948 0.000024
3 17 0 -2.031399 1.885931 1.855683
4 17 0 -2.030261 1.884712 -1.857680
5 17 0 1.934554 -2.079982 1.856695
6 17 0 1.934646 -2.079818 -1.856677
7 35 0 -1.329820 -1.379062 0.000015
8 35 0 1.233608 1.184493 0.000046
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.362146 0.000000
3 Cl 2.169797 4.854487 0.000000
4 Cl 2.169806 4.853730 3.713364 0.000000
5 Cl 4.854317 2.169801 5.608677 6.725708 0.000000
6 Cl 4.853887 2.169800 6.725942 5.606959 3.713372
7 Br 2.472196 2.472202 3.820458 3.820193 3.820300
8 Br 2.472194 2.472190 3.820429 3.820248 3.820376
6 7 8
6 Cl 0.000000
7 Br 3.820354 0.000000
8 Br 3.820288 3.625325 0.000000
Stoichiometry Al2Br2Cl4
Framework group C1[X(Al2Br2Cl4)]
Deg. of freedom 18
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 13 0 -1.681071 0.000007 0.000009
2 13 0 1.681075 0.000000 0.000007
3 17 0 -2.804465 -1.856334 0.000831
4 17 0 -2.803357 1.857029 -0.000839
5 17 0 2.804212 -1.856502 0.000706
6 17 0 2.803601 1.856871 -0.000724
7 35 0 -0.000003 -0.001031 -1.812659
8 35 0 0.000006 0.000511 1.812666
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5049749 0.2913895 0.2853961
Standard basis: 3-21G (6D, 7F)
There are 124 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
124 basis functions, 276 primitive gaussians, 124 cartesian basis functions
82 alpha electrons 82 beta electrons
nuclear repulsion energy 1748.6690325320 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 124 RedAO= T NBF= 124
NBsUse= 124 1.00D-06 NBFU= 124
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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)
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)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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.
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.
Keep R1 ints in memory in canonical form, NReq=31149909.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -7438.21940006 A.U. after 13 cycles
Convg = 0.8191D-08 -V/T = 1.9993
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 13 -0.011029604 0.011027449 -0.000009824
2 13 0.011027190 -0.011028959 0.000000429
3 17 0.000994429 -0.000994322 0.001812010
4 17 0.000993163 -0.000992204 -0.001809616
5 17 -0.000992780 0.000994198 0.001811023
6 17 -0.000993604 0.000992800 -0.001810546
7 35 -0.004886887 -0.004887775 0.000002873
8 35 0.004888093 0.004888812 0.000003649
-------------------------------------------------------------------
Cartesian Forces: Max 0.011029604 RMS 0.005012780
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.006882194 RMS 0.003287883
Search for a local minimum.
Step number 8 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 7 8
DE= -1.12D-02 DEPred=-9.96D-03 R= 1.12D+00
SS= 1.41D+00 RLast= 3.93D-01 DXNew= 1.4270D+00 1.1798D+00
Trust test= 1.12D+00 RLast= 3.93D-01 DXMaxT set to 1.18D+00
ITU= 1 1 0 0 0 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.08440 0.09818 0.11574 0.16348 0.17088
Eigenvalues --- 0.17088 0.17088 0.17977 0.19385 0.19386
Eigenvalues --- 0.19386 0.19386 0.19944 0.20488 0.23777
Eigenvalues --- 1.19890 1.25108 1.32998
RFO step: Lambda=-2.49516657D-03 EMin= 8.43964746D-02
Quartic linear search produced a step of 0.27697.
Iteration 1 RMS(Cart)= 0.03706355 RMS(Int)= 0.00100178
Iteration 2 RMS(Cart)= 0.00080463 RMS(Int)= 0.00074995
Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00074995
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.10032 0.00082 -0.01163 0.00587 -0.00577 4.09455
R2 4.10034 0.00082 -0.01165 0.00588 -0.00577 4.09457
R3 4.67177 0.00688 -0.00631 0.07245 0.06615 4.73792
R4 4.67177 0.00688 -0.00631 0.07245 0.06614 4.73791
R5 4.10033 0.00082 -0.01164 0.00587 -0.00577 4.09456
R6 4.10033 0.00082 -0.01164 0.00587 -0.00577 4.09456
R7 4.67179 0.00688 -0.00631 0.07245 0.06614 4.73793
R8 4.67176 0.00688 -0.00631 0.07245 0.06615 4.73791
A1 2.05377 0.00412 0.02493 0.02316 0.04741 2.10119
A2 1.93048 -0.00033 0.00197 -0.00646 -0.00578 1.92470
A3 1.93046 -0.00033 0.00198 -0.00646 -0.00578 1.92468
A4 1.93027 -0.00032 0.00200 -0.00643 -0.00572 1.92455
A5 1.93032 -0.00032 0.00198 -0.00644 -0.00574 1.92458
A6 1.64609 -0.00472 -0.04276 -0.00371 -0.04717 1.59892
A7 2.05378 0.00412 0.02493 0.02316 0.04741 2.10119
A8 1.93035 -0.00032 0.00199 -0.00644 -0.00575 1.92461
A9 1.93042 -0.00033 0.00197 -0.00646 -0.00578 1.92464
A10 1.93039 -0.00032 0.00199 -0.00645 -0.00575 1.92464
A11 1.93035 -0.00032 0.00199 -0.00644 -0.00574 1.92461
A12 1.64609 -0.00472 -0.04276 -0.00371 -0.04717 1.59892
A13 1.49550 0.00472 0.04276 0.00371 0.04717 1.54267
A14 1.49551 0.00472 0.04276 0.00371 0.04717 1.54267
D1 -1.98849 0.00254 0.01795 0.01035 0.02769 -1.96079
D2 1.98785 -0.00253 -0.01794 -0.01031 -0.02764 1.96021
D3 -0.00021 0.00000 -0.00001 0.00000 -0.00001 -0.00023
D4 1.98850 -0.00254 -0.01795 -0.01035 -0.02769 1.96081
D5 -1.98781 0.00253 0.01793 0.01030 0.02763 -1.96019
D6 0.00021 0.00000 0.00001 0.00000 0.00001 0.00023
D7 1.98841 -0.00254 -0.01795 -0.01033 -0.02767 1.96074
D8 -1.98792 0.00254 0.01794 0.01032 0.02766 -1.96026
D9 0.00021 0.00000 0.00001 0.00000 0.00001 0.00023
D10 -1.98835 0.00253 0.01794 0.01032 0.02765 -1.96070
D11 1.98796 -0.00254 -0.01794 -0.01033 -0.02767 1.96029
D12 -0.00021 0.00000 -0.00001 0.00000 -0.00001 -0.00023
Item Value Threshold Converged?
Maximum Force 0.006882 0.000450 NO
RMS Force 0.003288 0.000300 NO
Maximum Displacement 0.089107 0.001800 NO
RMS Displacement 0.037346 0.001200 NO
Predicted change in Energy=-1.920356D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.283985 1.138526 -0.000538
2 13 0 1.187771 -1.333097 0.000025
3 17 0 -2.046105 1.900617 1.879136
4 17 0 -2.045007 1.899494 -1.881120
5 17 0 1.949284 -2.094669 1.880162
6 17 0 1.949388 -2.094585 -1.880099
7 35 0 -1.319183 -1.368425 0.000006
8 35 0 1.222962 1.173849 0.000046
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.495498 0.000000
3 Cl 2.166745 4.944282 0.000000
4 Cl 2.166752 4.943603 3.760257 0.000000
5 Cl 4.944149 2.166750 5.650261 6.786379 0.000000
6 Cl 4.943730 2.166747 6.786565 5.648704 3.760261
7 Br 2.507199 2.507204 3.840076 3.839890 3.839960
8 Br 2.507196 2.507193 3.840048 3.839918 3.839999
6 7 8
6 Cl 0.000000
7 Br 3.840008 0.000000
8 Br 3.839961 3.595227 0.000000
Stoichiometry Al2Br2Cl4
Framework group C1[X(Al2Br2Cl4)]
Deg. of freedom 18
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 13 0 -1.747748 0.000032 0.000003
2 13 0 1.747750 0.000022 0.000003
3 17 0 -2.825230 -1.879812 0.000168
4 17 0 -2.824254 1.880445 -0.000164
5 17 0 2.825031 -1.879943 0.000089
6 17 0 2.824450 1.880318 -0.000091
7 35 0 -0.000002 -0.000385 -1.797615
8 35 0 0.000003 -0.000125 1.797612
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5031252 0.2846613 0.2821831
Standard basis: 3-21G (6D, 7F)
There are 124 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
124 basis functions, 276 primitive gaussians, 124 cartesian basis functions
82 alpha electrons 82 beta electrons
nuclear repulsion energy 1737.0549782052 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 124 RedAO= T NBF= 124
NBsUse= 124 1.00D-06 NBFU= 124
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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)
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)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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.
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.
Keep R1 ints in memory in canonical form, NReq=31149909.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -7438.22167697 A.U. after 10 cycles
Convg = 0.7180D-08 -V/T = 1.9993
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 13 -0.002612488 0.002611518 -0.000004603
2 13 0.002611204 -0.002612318 0.000001508
3 17 0.000255115 -0.000255364 0.001418387
4 17 0.000254443 -0.000253963 -0.001416832
5 17 -0.000254434 0.000255030 0.001417513
6 17 -0.000254814 0.000254286 -0.001417685
7 35 -0.002232604 -0.002233093 0.000000626
8 35 0.002233578 0.002233904 0.000001085
-------------------------------------------------------------------
Cartesian Forces: Max 0.002612488 RMS 0.001524733
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.002169102 RMS 0.001084096
Search for a local minimum.
Step number 9 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 7 8 9
DE= -2.28D-03 DEPred=-1.92D-03 R= 1.19D+00
SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.9843D+00 5.8029D-01
Trust test= 1.19D+00 RLast= 1.93D-01 DXMaxT set to 1.18D+00
ITU= 1 1 1 0 0 0 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.06963 0.09959 0.11574 0.16745 0.17088
Eigenvalues --- 0.17088 0.17088 0.17722 0.18996 0.18996
Eigenvalues --- 0.18996 0.18997 0.20336 0.20709 0.24882
Eigenvalues --- 1.21412 1.24609 1.32998
RFO step: Lambda=-1.50103644D-04 EMin= 6.96303591D-02
Quartic linear search produced a step of 0.35709.
Iteration 1 RMS(Cart)= 0.01253238 RMS(Int)= 0.00015835
Iteration 2 RMS(Cart)= 0.00007813 RMS(Int)= 0.00013142
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013142
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.09455 0.00105 -0.00206 0.00580 0.00374 4.09830
R2 4.09457 0.00105 -0.00206 0.00580 0.00374 4.09831
R3 4.73792 0.00217 0.02362 0.00922 0.03284 4.77076
R4 4.73791 0.00217 0.02362 0.00922 0.03284 4.77075
R5 4.09456 0.00105 -0.00206 0.00580 0.00374 4.09831
R6 4.09456 0.00105 -0.00206 0.00580 0.00374 4.09830
R7 4.73793 0.00217 0.02362 0.00922 0.03283 4.77076
R8 4.73791 0.00217 0.02362 0.00922 0.03284 4.77075
A1 2.10119 0.00200 0.01693 0.00488 0.02177 2.12296
A2 1.92470 -0.00067 -0.00206 -0.00341 -0.00569 1.91901
A3 1.92468 -0.00067 -0.00206 -0.00341 -0.00568 1.91900
A4 1.92455 -0.00066 -0.00204 -0.00339 -0.00565 1.91891
A5 1.92458 -0.00066 -0.00205 -0.00340 -0.00566 1.91892
A6 1.59892 0.00010 -0.01684 0.00963 -0.00734 1.59159
A7 2.10119 0.00200 0.01693 0.00488 0.02177 2.12296
A8 1.92461 -0.00067 -0.00205 -0.00340 -0.00566 1.91894
A9 1.92464 -0.00067 -0.00206 -0.00340 -0.00568 1.91896
A10 1.92464 -0.00067 -0.00205 -0.00341 -0.00567 1.91897
A11 1.92461 -0.00066 -0.00205 -0.00340 -0.00566 1.91895
A12 1.59892 0.00010 -0.01684 0.00963 -0.00734 1.59158
A13 1.54267 -0.00010 0.01684 -0.00963 0.00734 1.55000
A14 1.54267 -0.00010 0.01684 -0.00963 0.00734 1.55001
D1 -1.96079 0.00080 0.00989 0.00035 0.01010 -1.95070
D2 1.96021 -0.00080 -0.00987 -0.00033 -0.01006 1.95014
D3 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023
D4 1.96081 -0.00080 -0.00989 -0.00036 -0.01010 1.95071
D5 -1.96019 0.00080 0.00987 0.00033 0.01005 -1.95013
D6 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023
D7 1.96074 -0.00080 -0.00988 -0.00035 -0.01009 1.95065
D8 -1.96026 0.00080 0.00988 0.00034 0.01007 -1.95019
D9 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023
D10 -1.96070 0.00080 0.00987 0.00034 0.01007 -1.95063
D11 1.96029 -0.00080 -0.00988 -0.00034 -0.01008 1.95021
D12 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023
Item Value Threshold Converged?
Maximum Force 0.002169 0.000450 NO
RMS Force 0.001084 0.000300 NO
Maximum Displacement 0.025229 0.001800 NO
RMS Displacement 0.012504 0.001200 NO
Predicted change in Energy=-2.301544D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.297240 1.151778 -0.000563
2 13 0 1.201023 -1.346351 0.000029
3 17 0 -2.045511 1.900008 1.892481
4 17 0 -2.044443 1.898950 -1.894454
5 17 0 1.948705 -2.094069 1.893512
6 17 0 1.948814 -2.094029 -1.893425
7 35 0 -1.323419 -1.372661 -0.000004
8 35 0 1.227194 1.178083 0.000041
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.532983 0.000000
3 Cl 2.168726 4.965904 0.000000
4 Cl 2.168732 4.965289 3.786935 0.000000
5 Cl 4.965804 2.168730 5.648576 6.799861 0.000000
6 Cl 4.965386 2.168728 6.800004 5.647122 3.786937
7 Br 2.524575 2.524579 3.848803 3.848669 3.848718
8 Br 2.524572 2.524570 3.848780 3.848684 3.848739
6 7 8
6 Cl 0.000000
7 Br 3.848756 0.000000
8 Br 3.848723 3.607204 0.000000
Stoichiometry Al2Br2Cl4
Framework group C1[X(Al2Br2Cl4)]
Deg. of freedom 18
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 13 0 -1.766491 0.000042 0.000001
2 13 0 1.766492 0.000032 0.000002
3 17 0 -2.824365 -1.893176 0.000091
4 17 0 -2.823485 1.893759 -0.000084
5 17 0 2.824212 -1.893277 0.000040
6 17 0 2.823637 1.893660 -0.000037
7 35 0 -0.000001 -0.000313 -1.803605
8 35 0 0.000001 -0.000184 1.803599
---------------------------------------------------------------------
Rotational constants (GHZ): 0.4979476 0.2830749 0.2811919
Standard basis: 3-21G (6D, 7F)
There are 124 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
124 basis functions, 276 primitive gaussians, 124 cartesian basis functions
82 alpha electrons 82 beta electrons
nuclear repulsion energy 1730.7930432712 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 124 RedAO= T NBF= 124
NBsUse= 124 1.00D-06 NBFU= 124
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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)
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)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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.
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.
Keep R1 ints in memory in canonical form, NReq=31149909.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -7438.22194739 A.U. after 10 cycles
Convg = 0.2882D-08 -V/T = 1.9993
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 13 -0.000111671 0.000111091 -0.000002529
2 13 0.000110806 -0.000111669 0.000001563
3 17 0.000250535 -0.000250793 0.000423652
4 17 0.000249827 -0.000249575 -0.000422054
5 17 -0.000250003 0.000250332 0.000422788
6 17 -0.000250340 0.000249922 -0.000422889
7 35 -0.000297753 -0.000298013 -0.000000380
8 35 0.000298598 0.000298705 -0.000000151
-------------------------------------------------------------------
Cartesian Forces: Max 0.000423652 RMS 0.000259911
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001028160 RMS 0.000451928
Search for a local minimum.
Step number 10 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 7 8 9 10
DE= -2.70D-04 DEPred=-2.30D-04 R= 1.17D+00
SS= 1.41D+00 RLast= 8.12D-02 DXNew= 1.9843D+00 2.4375D-01
Trust test= 1.17D+00 RLast= 8.12D-02 DXMaxT set to 1.18D+00
ITU= 1 1 1 1 0 0 0 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.05980 0.09220 0.11574 0.16844 0.17088
Eigenvalues --- 0.17088 0.17088 0.17178 0.18920 0.18921
Eigenvalues --- 0.18921 0.18921 0.20431 0.20768 0.25225
Eigenvalues --- 1.21786 1.24602 1.32998
RFO step: Lambda=-2.80904547D-05 EMin= 5.97966133D-02
Quartic linear search produced a step of 0.16246.
Iteration 1 RMS(Cart)= 0.00564307 RMS(Int)= 0.00001042
Iteration 2 RMS(Cart)= 0.00001196 RMS(Int)= 0.00000404
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000404
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.09830 0.00020 0.00061 0.00062 0.00123 4.09953
R2 4.09831 0.00020 0.00061 0.00062 0.00123 4.09954
R3 4.77076 -0.00004 0.00533 -0.00085 0.00448 4.77524
R4 4.77075 -0.00004 0.00533 -0.00085 0.00448 4.77523
R5 4.09831 0.00020 0.00061 0.00062 0.00123 4.09953
R6 4.09830 0.00020 0.00061 0.00062 0.00123 4.09953
R7 4.77076 -0.00004 0.00533 -0.00085 0.00448 4.77524
R8 4.77075 -0.00004 0.00533 -0.00085 0.00448 4.77523
A1 2.12296 0.00103 0.00354 0.00380 0.00734 2.13030
A2 1.91901 -0.00047 -0.00092 -0.00188 -0.00281 1.91620
A3 1.91900 -0.00047 -0.00092 -0.00188 -0.00281 1.91618
A4 1.91891 -0.00047 -0.00092 -0.00187 -0.00279 1.91611
A5 1.91892 -0.00047 -0.00092 -0.00187 -0.00280 1.91612
A6 1.59159 0.00074 -0.00119 0.00346 0.00226 1.59385
A7 2.12296 0.00103 0.00354 0.00380 0.00734 2.13030
A8 1.91894 -0.00047 -0.00092 -0.00187 -0.00280 1.91614
A9 1.91896 -0.00047 -0.00092 -0.00188 -0.00280 1.91616
A10 1.91897 -0.00047 -0.00092 -0.00188 -0.00281 1.91617
A11 1.91895 -0.00047 -0.00092 -0.00188 -0.00280 1.91615
A12 1.59158 0.00074 -0.00119 0.00346 0.00226 1.59384
A13 1.55000 -0.00074 0.00119 -0.00346 -0.00226 1.54775
A14 1.55001 -0.00074 0.00119 -0.00346 -0.00226 1.54775
D1 -1.95070 0.00029 0.00164 0.00097 0.00260 -1.94810
D2 1.95014 -0.00029 -0.00163 -0.00095 -0.00257 1.94757
D3 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00022
D4 1.95071 -0.00029 -0.00164 -0.00097 -0.00260 1.94811
D5 -1.95013 0.00029 0.00163 0.00094 0.00257 -1.94756
D6 0.00023 0.00000 0.00000 0.00000 0.00000 0.00022
D7 1.95065 -0.00029 -0.00164 -0.00096 -0.00259 1.94806
D8 -1.95019 0.00029 0.00164 0.00095 0.00258 -1.94761
D9 0.00023 0.00000 0.00000 0.00000 0.00000 0.00022
D10 -1.95063 0.00029 0.00164 0.00096 0.00259 -1.94804
D11 1.95021 -0.00029 -0.00164 -0.00096 -0.00259 1.94762
D12 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00022
Item Value Threshold Converged?
Maximum Force 0.001028 0.000450 NO
RMS Force 0.000452 0.000300 NO
Maximum Displacement 0.009424 0.001800 NO
RMS Displacement 0.005648 0.001200 NO
Predicted change in Energy=-1.911920D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.296971 1.151508 -0.000574
2 13 0 1.200753 -1.346081 0.000031
3 17 0 -2.040533 1.895021 1.896923
4 17 0 -2.039485 1.894001 -1.898886
5 17 0 1.943736 -2.089090 1.897956
6 17 0 1.943848 -2.089073 -1.897854
7 35 0 -1.326028 -1.375271 -0.000013
8 35 0 1.229804 1.180694 0.000034
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.532220 0.000000
3 Cl 2.169375 4.960733 0.000000
4 Cl 2.169381 4.960158 3.795809 0.000000
5 Cl 4.960653 2.169379 5.634496 6.793165 0.000000
6 Cl 4.960236 2.169377 6.793278 5.633101 3.795811
7 Br 2.526947 2.526950 3.847557 3.847451 3.847491
8 Br 2.526943 2.526942 3.847539 3.847461 3.847505
6 7 8
6 Cl 0.000000
7 Br 3.847519 0.000000
8 Br 3.847494 3.614586 0.000000
Stoichiometry Al2Br2Cl4
Framework group C1[X(Al2Br2Cl4)]
Deg. of freedom 18
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 13 0 -1.766109 0.000044 0.000000
2 13 0 1.766111 0.000036 0.000002
3 17 0 -2.817309 -1.897630 0.000062
4 17 0 -2.816489 1.898179 -0.000055
5 17 0 2.817186 -1.897712 0.000024
6 17 0 2.816612 1.898099 -0.000021
7 35 0 -0.000001 -0.000283 -1.807296
8 35 0 0.000001 -0.000201 1.807290
---------------------------------------------------------------------
Rotational constants (GHZ): 0.4957707 0.2835932 0.2817425
Standard basis: 3-21G (6D, 7F)
There are 124 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
124 basis functions, 276 primitive gaussians, 124 cartesian basis functions
82 alpha electrons 82 beta electrons
nuclear repulsion energy 1730.3069530174 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 124 RedAO= T NBF= 124
NBsUse= 124 1.00D-06 NBFU= 124
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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)
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)
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.
Keep R1 ints in memory in canonical form, NReq=31149909.
SCF Done: E(RB3LYP) = -7438.22197591 A.U. after 7 cycles
Convg = 0.4636D-08 -V/T = 1.9993
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 13 0.000104233 -0.000104760 -0.000001715
2 13 -0.000105019 0.000104206 0.000001514
3 17 0.000217716 -0.000217917 0.000119967
4 17 0.000217027 -0.000216845 -0.000118605
5 17 -0.000217253 0.000217491 0.000119240
6 17 -0.000217497 0.000217186 -0.000119306
7 35 0.000107177 0.000106964 -0.000000617
8 35 -0.000106384 -0.000106325 -0.000000478
-------------------------------------------------------------------
Cartesian Forces: Max 0.000217917 RMS 0.000147787
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000652683 RMS 0.000305252
Search for a local minimum.
Step number 11 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 7 8 9 10 11
DE= -2.85D-05 DEPred=-1.91D-05 R= 1.49D+00
SS= 1.41D+00 RLast= 1.82D-02 DXNew= 1.9843D+00 5.4581D-02
Trust test= 1.49D+00 RLast= 1.82D-02 DXMaxT set to 1.18D+00
ITU= 1 1 1 1 1 0 0 0 0 1 0
Eigenvalues --- 0.05015 0.09874 0.11574 0.13243 0.16849
Eigenvalues --- 0.17088 0.17088 0.17088 0.18929 0.18929
Eigenvalues --- 0.18929 0.18929 0.20046 0.20436 0.20773
Eigenvalues --- 1.21789 1.24651 1.32998
En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10
RFO step: Lambda=-9.49978807D-06.
DidBck=F Rises=F RFO-DIIS coefs: 1.91499 -0.91499
Iteration 1 RMS(Cart)= 0.00815860 RMS(Int)= 0.00001458
Iteration 2 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000194
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 4.09953 -0.00004 0.00112 -0.00073 0.00039 4.09992
R2 4.09954 -0.00004 0.00112 -0.00073 0.00039 4.09992
R3 4.77524 -0.00032 0.00410 -0.00375 0.00035 4.77559
R4 4.77523 -0.00032 0.00410 -0.00375 0.00035 4.77558
R5 4.09953 -0.00004 0.00112 -0.00073 0.00039 4.09992
R6 4.09953 -0.00004 0.00112 -0.00073 0.00039 4.09992
R7 4.77524 -0.00032 0.00410 -0.00375 0.00035 4.77559
R8 4.77523 -0.00032 0.00410 -0.00375 0.00035 4.77558
A1 2.13030 0.00065 0.00672 0.00229 0.00901 2.13931
A2 1.91620 -0.00030 -0.00257 -0.00096 -0.00353 1.91266
A3 1.91618 -0.00030 -0.00257 -0.00096 -0.00353 1.91266
A4 1.91611 -0.00030 -0.00255 -0.00095 -0.00350 1.91261
A5 1.91612 -0.00030 -0.00256 -0.00095 -0.00351 1.91262
A6 1.59385 0.00048 0.00207 0.00115 0.00322 1.59706
A7 2.13030 0.00065 0.00672 0.00229 0.00901 2.13931
A8 1.91614 -0.00030 -0.00256 -0.00095 -0.00351 1.91263
A9 1.91616 -0.00030 -0.00257 -0.00096 -0.00352 1.91264
A10 1.91617 -0.00030 -0.00257 -0.00096 -0.00352 1.91264
A11 1.91615 -0.00030 -0.00256 -0.00096 -0.00351 1.91264
A12 1.59384 0.00048 0.00207 0.00115 0.00322 1.59706
A13 1.54775 -0.00048 -0.00207 -0.00115 -0.00322 1.54453
A14 1.54775 -0.00048 -0.00207 -0.00115 -0.00322 1.54453
D1 -1.94810 0.00019 0.00238 0.00074 0.00312 -1.94497
D2 1.94757 -0.00018 -0.00236 -0.00072 -0.00308 1.94449
D3 -0.00022 0.00000 0.00000 0.00000 0.00001 -0.00022
D4 1.94811 -0.00019 -0.00238 -0.00075 -0.00313 1.94498
D5 -1.94756 0.00018 0.00235 0.00072 0.00308 -1.94449
D6 0.00022 0.00000 0.00000 0.00000 -0.00001 0.00022
D7 1.94806 -0.00018 -0.00237 -0.00074 -0.00311 1.94495
D8 -1.94761 0.00018 0.00236 0.00073 0.00309 -1.94451
D9 0.00022 0.00000 0.00000 0.00000 -0.00001 0.00022
D10 -1.94804 0.00018 0.00237 0.00073 0.00310 -1.94494
D11 1.94762 -0.00018 -0.00237 -0.00073 -0.00310 1.94452
D12 -0.00022 0.00000 0.00000 0.00000 0.00001 -0.00022
Item Value Threshold Converged?
Maximum Force 0.000653 0.000450 NO
RMS Force 0.000305 0.000300 NO
Maximum Displacement 0.015081 0.001800 NO
RMS Displacement 0.008164 0.001200 NO
Predicted change in Energy=-1.518671D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.295005 1.149543 -0.000590
2 13 0 1.198787 -1.344115 0.000036
3 17 0 -2.032566 1.887041 1.901827
4 17 0 -2.031554 1.886083 -1.903774
5 17 0 1.935783 -2.081124 1.902864
6 17 0 1.935902 -2.081142 -1.902738
7 35 0 -1.328129 -1.377372 -0.000030
8 35 0 1.231905 1.182795 0.000020
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.526660 0.000000
3 Cl 2.169583 4.949628 0.000000
4 Cl 2.169586 4.949119 3.805602 0.000000
5 Cl 4.949580 2.169585 5.611962 6.780044 0.000000
6 Cl 4.949167 2.169584 6.780112 5.610667 3.805602
7 Br 2.527132 2.527135 3.843134 3.843070 3.843097
8 Br 2.527129 2.527128 3.843124 3.843073 3.843101
6 7 8
6 Cl 0.000000
7 Br 3.843109 0.000000
8 Br 3.843096 3.620529 0.000000
Stoichiometry Al2Br2Cl4
Framework group C1[X(Al2Br2Cl4)]
Deg. of freedom 18
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 13 0 -1.763330 0.000045 0.000000
2 13 0 1.763330 0.000039 0.000002
3 17 0 -2.806019 -1.902556 0.000022
4 17 0 -2.805296 1.903046 -0.000016
5 17 0 2.805944 -1.902606 0.000004
6 17 0 2.805371 1.902997 -0.000002
7 35 0 -0.000001 -0.000241 -1.810267
8 35 0 0.000001 -0.000219 1.810262
---------------------------------------------------------------------
Rotational constants (GHZ): 0.4936885 0.2846743 0.2829530
Standard basis: 3-21G (6D, 7F)
There are 124 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
124 basis functions, 276 primitive gaussians, 124 cartesian basis functions
82 alpha electrons 82 beta electrons
nuclear repulsion energy 1731.0622662618 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 124 RedAO= T NBF= 124
NBsUse= 124 1.00D-06 NBFU= 124
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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)
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)
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.
Keep R1 ints in memory in canonical form, NReq=31149909.
SCF Done: E(RB3LYP) = -7438.22199467 A.U. after 7 cycles
Convg = 0.5934D-08 -V/T = 1.9993
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 13 0.000151539 -0.000152015 -0.000000573
2 13 -0.000152240 0.000151486 0.000001383
3 17 0.000099364 -0.000099464 -0.000085490
4 17 0.000098805 -0.000098718 0.000086342
5 17 -0.000099061 0.000099170 -0.000085936
6 17 -0.000099119 0.000098986 0.000085913
7 35 0.000241321 0.000241134 -0.000000834
8 35 -0.000240607 -0.000240579 -0.000000804
-------------------------------------------------------------------
Cartesian Forces: Max 0.000241321 RMS 0.000134230
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000295098 RMS 0.000133803
Search for a local minimum.
Step number 12 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 7 8 9 10 11
12
DE= -1.88D-05 DEPred=-1.52D-05 R= 1.24D+00
SS= 1.41D+00 RLast= 1.95D-02 DXNew= 1.9843D+00 5.8542D-02
Trust test= 1.24D+00 RLast= 1.95D-02 DXMaxT set to 1.18D+00
ITU= 1 1 1 1 1 1 0 0 0 0 1 0
Eigenvalues --- 0.05014 0.08718 0.11340 0.11575 0.16852
Eigenvalues --- 0.17088 0.17088 0.17088 0.18942 0.18942
Eigenvalues --- 0.18942 0.18942 0.19166 0.20439 0.20778
Eigenvalues --- 1.21762 1.24702 1.32998
En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10
RFO step: Lambda=-1.90245937D-06.
DidBck=F Rises=F RFO-DIIS coefs: 2.08403 -2.05592 0.97189
Iteration 1 RMS(Cart)= 0.00374350 RMS(Int)= 0.00000153
Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000081
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 4.09992 -0.00014 -0.00077 -0.00008 -0.00085 4.09907
R2 4.09992 -0.00014 -0.00077 -0.00008 -0.00085 4.09907
R3 4.77559 -0.00029 -0.00398 0.00005 -0.00393 4.77166
R4 4.77558 -0.00029 -0.00398 0.00005 -0.00393 4.77165
R5 4.09992 -0.00014 -0.00077 -0.00008 -0.00085 4.09907
R6 4.09992 -0.00014 -0.00077 -0.00008 -0.00085 4.09907
R7 4.77559 -0.00030 -0.00398 0.00005 -0.00393 4.77166
R8 4.77558 -0.00029 -0.00398 0.00005 -0.00393 4.77165
A1 2.13931 0.00016 0.00263 -0.00003 0.00260 2.14191
A2 1.91266 -0.00008 -0.00110 0.00000 -0.00110 1.91156
A3 1.91266 -0.00008 -0.00109 0.00000 -0.00110 1.91156
A4 1.91261 -0.00008 -0.00108 0.00000 -0.00108 1.91153
A5 1.91262 -0.00008 -0.00108 0.00000 -0.00109 1.91153
A6 1.59706 0.00013 0.00129 0.00007 0.00136 1.59842
A7 2.13931 0.00016 0.00263 -0.00003 0.00260 2.14191
A8 1.91263 -0.00008 -0.00108 0.00000 -0.00109 1.91155
A9 1.91264 -0.00008 -0.00109 0.00000 -0.00109 1.91155
A10 1.91264 -0.00008 -0.00109 0.00000 -0.00110 1.91155
A11 1.91264 -0.00008 -0.00109 0.00000 -0.00109 1.91155
A12 1.59706 0.00013 0.00129 0.00007 0.00136 1.59842
A13 1.54453 -0.00013 -0.00129 -0.00007 -0.00136 1.54317
A14 1.54453 -0.00013 -0.00129 -0.00007 -0.00136 1.54318
D1 -1.94497 0.00005 0.00086 -0.00002 0.00084 -1.94413
D2 1.94449 -0.00004 -0.00084 0.00003 -0.00081 1.94368
D3 -0.00022 0.00000 0.00001 0.00000 0.00001 -0.00021
D4 1.94498 -0.00005 -0.00086 0.00002 -0.00084 1.94413
D5 -1.94449 0.00004 0.00084 -0.00003 0.00080 -1.94368
D6 0.00022 0.00000 -0.00001 0.00000 -0.00001 0.00021
D7 1.94495 -0.00005 -0.00085 0.00002 -0.00083 1.94412
D8 -1.94451 0.00004 0.00084 -0.00003 0.00082 -1.94370
D9 0.00022 0.00000 -0.00001 0.00000 -0.00001 0.00021
D10 -1.94494 0.00005 0.00085 -0.00002 0.00083 -1.94411
D11 1.94452 -0.00004 -0.00085 0.00003 -0.00082 1.94370
D12 -0.00022 0.00000 0.00001 0.00000 0.00001 -0.00021
Item Value Threshold Converged?
Maximum Force 0.000295 0.000450 YES
RMS Force 0.000134 0.000300 YES
Maximum Displacement 0.007214 0.001800 NO
RMS Displacement 0.003743 0.001200 NO
Predicted change in Energy=-2.724701D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.293111 1.147650 -0.000599
2 13 0 1.196894 -1.342222 0.000040
3 17 0 -2.028755 1.883223 1.902791
4 17 0 -2.027774 1.882310 -1.904723
5 17 0 1.931982 -2.077316 1.903831
6 17 0 1.932112 -2.077360 -1.903683
7 35 0 -1.327920 -1.377163 -0.000046
8 35 0 1.231697 1.182588 0.000005
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.521305 0.000000
3 Cl 2.169132 4.942547 0.000000
4 Cl 2.169134 4.942085 3.807514 0.000000
5 Cl 4.942518 2.169133 5.601189 6.772251 0.000000
6 Cl 4.942113 2.169132 6.772292 5.599971 3.807514
7 Br 2.525053 2.525056 3.839541 3.839499 3.839522
8 Br 2.525051 2.525049 3.839536 3.839499 3.839521
6 7 8
6 Cl 0.000000
7 Br 3.839521 0.000000
8 Br 3.839514 3.619940 0.000000
Stoichiometry Al2Br2Cl4
Framework group C1[X(Al2Br2Cl4)]
Deg. of freedom 18
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 13 0 -1.760652 0.000043 0.000000
2 13 0 1.760653 0.000040 0.000002
3 17 0 -2.800616 -1.903534 0.000006
4 17 0 -2.799963 1.903980 -0.000002
5 17 0 2.800572 -1.903564 -0.000002
6 17 0 2.800008 1.903951 0.000003
7 35 0 -0.000001 -0.000218 -1.809972
8 35 0 0.000001 -0.000217 1.809968
---------------------------------------------------------------------
Rotational constants (GHZ): 0.4935242 0.2853508 0.2837292
Standard basis: 3-21G (6D, 7F)
There are 124 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
124 basis functions, 276 primitive gaussians, 124 cartesian basis functions
82 alpha electrons 82 beta electrons
nuclear repulsion energy 1732.3510726270 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 124 RedAO= T NBF= 124
NBsUse= 124 1.00D-06 NBFU= 124
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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)
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)
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.
Keep R1 ints in memory in canonical form, NReq=31149909.
SCF Done: E(RB3LYP) = -7438.22199846 A.U. after 7 cycles
Convg = 0.3803D-08 -V/T = 1.9993
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 13 -0.000000769 0.000000327 0.000000005
2 13 0.000000118 -0.000000822 0.000001168
3 17 -0.000000117 0.000000077 -0.000002543
4 17 -0.000000545 0.000000588 0.000002990
5 17 0.000000291 -0.000000241 -0.000002752
6 17 0.000000381 -0.000000418 0.000002781
7 35 0.000002961 0.000002765 -0.000000826
8 35 -0.000002319 -0.000002275 -0.000000823
-------------------------------------------------------------------
Cartesian Forces: Max 0.000002990 RMS 0.000001619
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000004125 RMS 0.000002086
Search for a local minimum.
Step number 13 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 7 8 9 10 11
12 13
DE= -3.79D-06 DEPred=-2.72D-06 R= 1.39D+00
SS= 1.41D+00 RLast= 1.00D-02 DXNew= 1.9843D+00 3.0071D-02
Trust test= 1.39D+00 RLast= 1.00D-02 DXMaxT set to 1.18D+00
ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0
Eigenvalues --- 0.05131 0.07365 0.11283 0.11577 0.16851
Eigenvalues --- 0.17088 0.17088 0.17088 0.17607 0.18949
Eigenvalues --- 0.18949 0.18949 0.18949 0.20437 0.20778
Eigenvalues --- 1.21729 1.24710 1.32998
En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10
RFO step: Lambda= 0.00000000D+00.
DidBck=F Rises=F RFO-DIIS coefs: 0.97550 0.04568 -0.04818 0.02700
Iteration 1 RMS(Cart)= 0.00006323 RMS(Int)= 0.00000004
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 4.09907 0.00000 0.00000 -0.00001 -0.00001 4.09905
R2 4.09907 0.00000 0.00000 -0.00001 -0.00001 4.09906
R3 4.77166 0.00000 -0.00002 0.00000 -0.00001 4.77164
R4 4.77165 0.00000 -0.00002 0.00000 -0.00001 4.77164
R5 4.09907 0.00000 0.00000 -0.00001 -0.00001 4.09906
R6 4.09907 0.00000 0.00000 -0.00001 -0.00001 4.09906
R7 4.77166 0.00000 -0.00002 0.00000 -0.00001 4.77165
R8 4.77165 0.00000 -0.00002 0.00000 -0.00001 4.77164
A1 2.14191 0.00000 -0.00007 0.00001 -0.00006 2.14185
A2 1.91156 0.00000 0.00003 0.00000 0.00003 1.91159
A3 1.91156 0.00000 0.00003 0.00000 0.00003 1.91159
A4 1.91153 0.00000 0.00003 0.00000 0.00003 1.91156
A5 1.91153 0.00000 0.00003 0.00000 0.00003 1.91156
A6 1.59842 0.00000 -0.00003 -0.00001 -0.00004 1.59838
A7 2.14191 0.00000 -0.00007 0.00001 -0.00006 2.14185
A8 1.91155 0.00000 0.00003 0.00000 0.00003 1.91157
A9 1.91155 0.00000 0.00003 0.00000 0.00003 1.91158
A10 1.91155 0.00000 0.00003 0.00000 0.00003 1.91157
A11 1.91155 0.00000 0.00003 0.00000 0.00003 1.91157
A12 1.59842 0.00000 -0.00003 -0.00001 -0.00004 1.59838
A13 1.54317 0.00000 0.00003 0.00001 0.00004 1.54321
A14 1.54318 0.00000 0.00003 0.00001 0.00004 1.54321
D1 -1.94413 0.00000 -0.00002 0.00001 -0.00001 -1.94414
D2 1.94368 0.00000 0.00002 0.00000 0.00003 1.94371
D3 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00020
D4 1.94413 0.00000 0.00002 -0.00001 0.00001 1.94415
D5 -1.94368 0.00000 -0.00002 0.00000 -0.00003 -1.94371
D6 0.00021 0.00000 0.00000 0.00000 0.00000 0.00020
D7 1.94412 0.00000 0.00002 -0.00001 0.00002 1.94413
D8 -1.94370 0.00000 -0.00002 0.00000 -0.00002 -1.94372
D9 0.00021 0.00000 0.00000 0.00000 0.00000 0.00020
D10 -1.94411 0.00000 -0.00002 0.00001 -0.00002 -1.94413
D11 1.94370 0.00000 0.00002 0.00000 0.00002 1.94372
D12 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00020
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000124 0.001800 YES
RMS Displacement 0.000063 0.001200 YES
Predicted change in Energy=-8.236953D-10
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,3) 2.1691 -DE/DX = 0.0 !
! R2 R(1,4) 2.1691 -DE/DX = 0.0 !
! R3 R(1,7) 2.5251 -DE/DX = 0.0 !
! R4 R(1,8) 2.5251 -DE/DX = 0.0 !
! R5 R(2,5) 2.1691 -DE/DX = 0.0 !
! R6 R(2,6) 2.1691 -DE/DX = 0.0 !
! R7 R(2,7) 2.5251 -DE/DX = 0.0 !
! R8 R(2,8) 2.525 -DE/DX = 0.0 !
! A1 A(3,1,4) 122.7223 -DE/DX = 0.0 !
! A2 A(3,1,7) 109.5245 -DE/DX = 0.0 !
! A3 A(3,1,8) 109.5244 -DE/DX = 0.0 !
! A4 A(4,1,7) 109.5226 -DE/DX = 0.0 !
! A5 A(4,1,8) 109.5227 -DE/DX = 0.0 !
! A6 A(7,1,8) 91.5827 -DE/DX = 0.0 !
! A7 A(5,2,6) 122.7223 -DE/DX = 0.0 !
! A8 A(5,2,7) 109.5235 -DE/DX = 0.0 !
! A9 A(5,2,8) 109.5237 -DE/DX = 0.0 !
! A10 A(6,2,7) 109.5235 -DE/DX = 0.0 !
! A11 A(6,2,8) 109.5235 -DE/DX = 0.0 !
! A12 A(7,2,8) 91.5826 -DE/DX = 0.0 !
! A13 A(1,7,2) 88.4173 -DE/DX = 0.0 !
! A14 A(1,8,2) 88.4174 -DE/DX = 0.0 !
! D1 D(3,1,7,2) -111.3904 -DE/DX = 0.0 !
! D2 D(4,1,7,2) 111.3648 -DE/DX = 0.0 !
! D3 D(8,1,7,2) -0.0118 -DE/DX = 0.0 !
! D4 D(3,1,8,2) 111.3906 -DE/DX = 0.0 !
! D5 D(4,1,8,2) -111.3648 -DE/DX = 0.0 !
! D6 D(7,1,8,2) 0.0118 -DE/DX = 0.0 !
! D7 D(5,2,7,1) 111.3896 -DE/DX = 0.0 !
! D8 D(6,2,7,1) -111.3658 -DE/DX = 0.0 !
! D9 D(8,2,7,1) 0.0118 -DE/DX = 0.0 !
! D10 D(5,2,8,1) -111.3894 -DE/DX = 0.0 !
! D11 D(6,2,8,1) 111.3658 -DE/DX = 0.0 !
! D12 D(7,2,8,1) -0.0118 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -1.293111 1.147650 -0.000599
2 13 0 1.196894 -1.342222 0.000040
3 17 0 -2.028755 1.883223 1.902791
4 17 0 -2.027774 1.882310 -1.904723
5 17 0 1.931982 -2.077316 1.903831
6 17 0 1.932112 -2.077360 -1.903683
7 35 0 -1.327920 -1.377163 -0.000046
8 35 0 1.231697 1.182588 0.000005
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.521305 0.000000
3 Cl 2.169132 4.942547 0.000000
4 Cl 2.169134 4.942085 3.807514 0.000000
5 Cl 4.942518 2.169133 5.601189 6.772251 0.000000
6 Cl 4.942113 2.169132 6.772292 5.599971 3.807514
7 Br 2.525053 2.525056 3.839541 3.839499 3.839522
8 Br 2.525051 2.525049 3.839536 3.839499 3.839521
6 7 8
6 Cl 0.000000
7 Br 3.839521 0.000000
8 Br 3.839514 3.619940 0.000000
Stoichiometry Al2Br2Cl4
Framework group C1[X(Al2Br2Cl4)]
Deg. of freedom 18
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 13 0 -1.760652 0.000043 0.000000
2 13 0 1.760653 0.000040 0.000002
3 17 0 -2.800616 -1.903534 0.000006
4 17 0 -2.799963 1.903980 -0.000002
5 17 0 2.800572 -1.903564 -0.000002
6 17 0 2.800008 1.903951 0.000003
7 35 0 -0.000001 -0.000218 -1.809972
8 35 0 0.000001 -0.000217 1.809968
---------------------------------------------------------------------
Rotational constants (GHZ): 0.4935242 0.2853508 0.2837292
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
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)
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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -479.62447-479.62444-100.84554-100.84553-100.84547
Alpha occ. eigenvalues -- -100.84536 -62.17726 -62.17720 -55.79784 -55.79758
Alpha occ. eigenvalues -- -55.77986 -55.77976 -55.77929 -55.77915 -55.77760
Alpha occ. eigenvalues -- -55.77726 -9.41274 -9.41265 -9.41241 -9.41204
Alpha occ. eigenvalues -- -8.69489 -8.69486 -7.18217 -7.18216 -7.18215
Alpha occ. eigenvalues -- -7.18214 -7.17509 -7.17507 -7.17504 -7.17487
Alpha occ. eigenvalues -- -7.17478 -7.17475 -7.17474 -7.17472 -6.48234
Alpha occ. eigenvalues -- -6.48233 -6.48092 -6.48091 -6.47387 -6.47386
Alpha occ. eigenvalues -- -4.25832 -4.25791 -2.80737 -2.80717 -2.80669
Alpha occ. eigenvalues -- -2.80657 -2.80649 -2.80644 -2.57699 -2.57656
Alpha occ. eigenvalues -- -2.57637 -2.57634 -2.57107 -2.57071 -2.56996
Alpha occ. eigenvalues -- -2.56971 -2.56848 -2.56836 -0.87148 -0.85184
Alpha occ. eigenvalues -- -0.84566 -0.84420 -0.84185 -0.84182 -0.50624
Alpha occ. eigenvalues -- -0.49565 -0.43926 -0.43074 -0.42403 -0.40958
Alpha occ. eigenvalues -- -0.40846 -0.38960 -0.37242 -0.37234 -0.36155
Alpha occ. eigenvalues -- -0.35923 -0.35715 -0.35220 -0.35195 -0.34840
Alpha occ. eigenvalues -- -0.34546 -0.34340
Alpha virt. eigenvalues -- -0.10603 -0.09638 -0.06084 -0.00994 -0.00594
Alpha virt. eigenvalues -- 0.00102 0.01487 0.02731 0.12506 0.14903
Alpha virt. eigenvalues -- 0.15652 0.17117 0.18072 0.19423 0.20614
Alpha virt. eigenvalues -- 0.27212 0.49957 0.51497 0.52638 0.53807
Alpha virt. eigenvalues -- 0.55652 0.55704 0.55738 0.57568 0.62490
Alpha virt. eigenvalues -- 0.62496 0.64480 0.64839 0.64860 0.67322
Alpha virt. eigenvalues -- 0.68258 0.71429 0.74825 0.75698 0.75854
Alpha virt. eigenvalues -- 0.75983 0.79086 0.79430 0.95084 1.04880
Alpha virt. eigenvalues -- 24.26315 25.25474
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Al 11.408586 -0.076863 0.248690 0.248678 -0.001992 -0.001992
2 Al -0.076863 11.408586 -0.001993 -0.001992 0.248689 0.248679
3 Cl 0.248690 -0.001993 17.148550 -0.016377 0.000011 -0.000001
4 Cl 0.248678 -0.001992 -0.016377 17.148567 -0.000001 0.000011
5 Cl -0.001992 0.248689 0.000011 -0.000001 17.148554 -0.016377
6 Cl -0.001992 0.248679 -0.000001 0.000011 -0.016377 17.148562
7 Br 0.146303 0.146302 -0.016955 -0.016958 -0.016956 -0.016957
8 Br 0.146302 0.146302 -0.016955 -0.016958 -0.016956 -0.016957
7 8
1 Al 0.146303 0.146302
2 Al 0.146302 0.146302
3 Cl -0.016955 -0.016955
4 Cl -0.016958 -0.016958
5 Cl -0.016956 -0.016956
6 Cl -0.016957 -0.016957
7 Br 35.007109 -0.039541
8 Br -0.039541 35.007111
Mulliken atomic charges:
1
1 Al 0.882290
2 Al 0.882290
3 Cl -0.344971
4 Cl -0.344971
5 Cl -0.344972
6 Cl -0.344969
7 Br -0.192348
8 Br -0.192348
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Al 0.882290
2 Al 0.882290
3 Cl -0.344971
4 Cl -0.344971
5 Cl -0.344972
6 Cl -0.344969
7 Br -0.192348
8 Br -0.192348
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 4168.6073
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= -0.0007 Z= 0.0000 Tot= 0.0007
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -130.9964 YY= -130.5093 ZZ= -111.8472
XY= 0.0001 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.5454 YY= -6.0584 ZZ= 12.6038
XY= 0.0001 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= -0.0212 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0038 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0041
YYZ= 0.0000 XYZ= -0.0001
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3267.8938 YYYY= -1319.5812 ZZZZ= -841.2370 XXXY= -0.0012
XXXZ= 0.0002 YYYX= 0.0020 YYYZ= 0.0001 ZZZX= 0.0001
ZZZY= 0.0001 XXYY= -838.3135 XXZZ= -631.9902 YYZZ= -359.5308
XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= 0.0001
N-N= 1.732351072627D+03 E-N=-2.124230125565D+04 KE= 7.443349522572D+03
1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\3-21G\Al2Br2Cl4\SCAN-USER-1\25-Feb-201
3\0\\# opt b3lyp/3-21g geom=connectivity\\Al2Br2Cl4 Optimization 3-21G
\\0,1\Al,-1.2931114372,1.1476497105,-0.0005988729\Al,1.1968937979,-1.3
422215707,0.000039886\Cl,-2.0287551451,1.8832234601,1.9027912375\Cl,-2
.0277741422,1.8823095703,-1.9047226508\Cl,1.9319823445,-2.077315908,1.
9038310997\Cl,1.9321115168,-2.077360168,-1.9036832871\Br,-1.3279202198
,-1.3771630587,-0.0000457547\Br,1.2316974452,1.1825875845,0.0000052124
\\Version=EM64L-G09RevC.01\State=1-A\HF=-7438.2219985\RMSD=3.803e-09\R
MSF=1.619e-06\Dipole=0.0000061,0.0000027,0.0002588\Quadrupole=2.251773
1,2.2524915,-4.5042646,7.1184817,0.000029,0.0002479\PG=C01 [X(Al2Br2Cl
4)]\\@
THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE.
-- TOM PAINE Job cpu time: 0 days 0 hours 7 minutes 6.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 14:52:28 2013.