Log. File2NH3BH3
Entering Link 1 = C:\G09W\l1.exe PID= 6800.
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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: EM64W-G09RevC.01 23-Sep-2011
22-Feb-2013
******************************************
%chk=\\ic.ac.uk\homes\ka1510\3RDYEARLAB\NH3BH3 Optimization 6-31G.chk
----------------------------------------
# opt b3lyp/6-31g(d,p) 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=1,6=6,7=101,11=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=1,6=6,7=101,11=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;
-----------------------------
NH3BH3 Optimizaton 6-31G(d,p)
-----------------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
H -1.1042 -0.4278 0.
H -1.10443 -1.99507 -0.90492
H -1.10449 -1.99511 0.90486
H 1.18666 -2.51741 0.00006
H 1.18618 -0.95019 -0.90498
H 1.1862 -0.9501 0.90492
N -0.70909 -1.47273 0.
B 0.79116 -1.47273 0.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,7) 1.1171 estimate D2E/DX2 !
! R2 R(2,7) 1.1171 estimate D2E/DX2 !
! R3 R(3,7) 1.1171 estimate D2E/DX2 !
! R4 R(4,8) 1.117 estimate D2E/DX2 !
! R5 R(5,8) 1.1172 estimate D2E/DX2 !
! R6 R(6,8) 1.1172 estimate D2E/DX2 !
! R7 R(7,8) 1.5003 estimate D2E/DX2 !
! A1 A(1,7,2) 108.191 estimate D2E/DX2 !
! A2 A(1,7,3) 108.1922 estimate D2E/DX2 !
! A3 A(1,7,8) 110.7128 estimate D2E/DX2 !
! A4 A(2,7,3) 108.193 estimate D2E/DX2 !
! A5 A(2,7,8) 110.7248 estimate D2E/DX2 !
! A6 A(3,7,8) 110.7282 estimate D2E/DX2 !
! A7 A(4,8,5) 108.1971 estimate D2E/DX2 !
! A8 A(4,8,6) 108.1957 estimate D2E/DX2 !
! A9 A(4,8,7) 110.7359 estimate D2E/DX2 !
! A10 A(5,8,6) 108.1987 estimate D2E/DX2 !
! A11 A(5,8,7) 110.7071 estimate D2E/DX2 !
! A12 A(6,8,7) 110.7081 estimate D2E/DX2 !
! D1 D(1,7,8,4) 179.9967 estimate D2E/DX2 !
! D2 D(1,7,8,5) -59.9975 estimate D2E/DX2 !
! D3 D(1,7,8,6) 59.992 estimate D2E/DX2 !
! D4 D(2,7,8,4) -60.0088 estimate D2E/DX2 !
! D5 D(2,7,8,5) 59.997 estimate D2E/DX2 !
! D6 D(2,7,8,6) 179.9866 estimate D2E/DX2 !
! D7 D(3,7,8,4) 59.9984 estimate D2E/DX2 !
! D8 D(3,7,8,5) -179.9958 estimate D2E/DX2 !
! D9 D(3,7,8,6) -60.0063 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 38 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 -1.104205 -0.427796 0.000000
2 1 0 -1.104427 -1.995069 -0.904922
3 1 0 -1.104486 -1.995114 0.904863
4 1 0 1.186659 -2.517406 0.000060
5 1 0 1.186181 -0.950185 -0.904978
6 1 0 1.186199 -0.950103 0.904921
7 7 0 -0.709091 -1.472727 0.000000
8 5 0 0.791159 -1.472727 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 H 1.809759 0.000000
3 H 1.809769 1.809785 0.000000
4 H 3.100730 2.518115 2.518095 0.000000
5 H 2.517488 2.517671 3.100735 1.809772 0.000000
6 H 2.517466 3.100718 2.517794 1.809755 1.809899
7 N 1.117137 1.117146 1.117140 2.164537 2.164276
8 B 2.164321 2.164479 2.164517 1.117038 1.117174
6 7 8
6 H 0.000000
7 N 2.164288 0.000000
8 B 1.117173 1.500250 0.000000
Stoichiometry BH6N
Framework group C1[X(BH6N)]
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 1 0 -1.061861 0.077248 1.042048
2 1 0 -1.062108 0.863819 -0.587840
3 1 0 -1.062162 -0.941016 -0.454080
4 1 0 1.228973 -0.077301 -1.041871
5 1 0 1.228515 0.941131 0.454148
6 1 0 1.228538 -0.863809 0.588043
7 7 0 -0.666762 -0.000007 -0.000029
8 5 0 0.833488 -0.000005 -0.000050
---------------------------------------------------------------------
Rotational constants (GHZ): 76.5501021 20.0984297 20.0981220
Standard basis: 6-31G(d,p) (6D, 7F)
There are 60 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.
60 basis functions, 98 primitive gaussians, 60 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 41.7274192595 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 60 RedAO= T NBF= 60
NBsUse= 60 1.00D-06 NBFU= 60
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
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=2651154.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -83.1836748756 A.U. after 11 cycles
Convg = 0.6551D-08 -V/T = 2.0093
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -14.43760 -6.62437 -0.92390 -0.52662 -0.52661
Alpha occ. eigenvalues -- -0.51884 -0.36533 -0.25520 -0.25520
Alpha virt. eigenvalues -- -0.00031 0.06732 0.06732 0.23255 0.24781
Alpha virt. eigenvalues -- 0.24785 0.29802 0.45128 0.45129 0.49988
Alpha virt. eigenvalues -- 0.67092 0.69322 0.69326 0.73652 0.75664
Alpha virt. eigenvalues -- 0.75665 0.86743 0.97680 0.97680 1.13698
Alpha virt. eigenvalues -- 1.20114 1.20117 1.43830 1.58540 1.58548
Alpha virt. eigenvalues -- 1.78212 1.94176 1.94191 1.95622 2.01272
Alpha virt. eigenvalues -- 2.01277 2.12759 2.25395 2.25399 2.34313
Alpha virt. eigenvalues -- 2.45714 2.45729 2.57999 2.68565 2.73393
Alpha virt. eigenvalues -- 2.73397 2.87487 2.87496 2.94155 3.25565
Alpha virt. eigenvalues -- 3.25566 3.28269 3.48937 3.48948 3.63269
Alpha virt. eigenvalues -- 4.07179
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 H 0.454176 -0.021390 -0.021390 0.005355 -0.003239 -0.003240
2 H -0.021390 0.454233 -0.021390 -0.003235 -0.003239 0.005361
3 H -0.021390 -0.021390 0.454233 -0.003236 0.005361 -0.003237
4 H 0.005355 -0.003235 -0.003236 0.747931 -0.017992 -0.017991
5 H -0.003239 -0.003239 0.005361 -0.017992 0.748122 -0.017985
6 H -0.003240 0.005361 -0.003237 -0.017991 -0.017985 0.748114
7 N 0.321700 0.321661 0.321659 -0.028894 -0.028929 -0.028925
8 B -0.033114 -0.033113 -0.033109 0.422671 0.422612 0.422612
7 8
1 H 0.321700 -0.033114
2 H 0.321661 -0.033113
3 H 0.321659 -0.033109
4 H -0.028894 0.422671
5 H -0.028929 0.422612
6 H -0.028925 0.422612
7 N 6.402957 0.250717
8 B 0.250717 3.638116
Mulliken atomic charges:
1
1 H 0.301142
2 H 0.301112
3 H 0.301110
4 H -0.104609
5 H -0.104710
6 H -0.104709
7 N -0.531945
8 B -0.057390
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
7 N 0.371418
8 B -0.371418
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 109.4364
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -5.6586 Y= 0.0000 Z= -0.0002 Tot= 5.6586
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.1928 YY= -14.9505 ZZ= -14.9501
XY= 0.0000 XZ= -0.0003 YZ= 0.0001
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.8283 YY= 0.4139 ZZ= 0.4144
XY= 0.0000 XZ= -0.0003 YZ= 0.0001
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -15.6014 YYY= -0.4284 ZZZ= 1.8975 XYY= -7.5298
XXY= -0.0002 XXZ= -0.0010 XZZ= -7.5291 YZZ= 0.4284
YYZ= -1.8984 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -95.5973 YYYY= -31.3567 ZZZZ= -31.3519 XXXY= 0.0003
XXXZ= 0.0004 YYYX= 0.2660 YYYZ= 0.0000 ZZZX= -1.1811
ZZZY= 0.0003 XXYY= -20.6864 XXZZ= -20.6863 YYZZ= -10.4517
XXYZ= 0.0001 YYXZ= 1.1793 ZZXY= -0.2662
N-N= 4.172741925952D+01 E-N=-2.756667790369D+02 KE= 8.241615084041D+01
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 1 0.015263168 -0.058058301 -0.000007351
2 1 0.015277569 0.029018253 0.050276130
3 1 0.015274616 0.029018830 -0.050271434
4 1 0.011236977 -0.052360319 0.000004891
5 1 0.011215649 0.026141742 -0.045274008
6 1 0.011202653 0.026148108 0.045271391
7 7 -0.096508317 0.000001979 -0.000003393
8 5 0.017037686 0.000089709 0.000003775
-------------------------------------------------------------------
Cartesian Forces: Max 0.096508317 RMS 0.034760588
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.059703792 RMS 0.028230653
Search for a local minimum.
Step number 1 out of a maximum of 38
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00895 0.05926 0.05926 0.05928 0.05929
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.31852 0.31852 0.31855 0.31856
Eigenvalues --- 0.31856 0.31866 0.32351
RFO step: Lambda=-6.01003864D-02 EMin= 8.94965559D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.740
Iteration 1 RMS(Cart)= 0.06059289 RMS(Int)= 0.00109892
Iteration 2 RMS(Cart)= 0.00154965 RMS(Int)= 0.00020257
Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020257
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020257
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.11108 -0.05970 0.00000 -0.11673 -0.11673 1.99435
R2 2.11110 -0.05970 0.00000 -0.11673 -0.11673 1.99437
R3 2.11109 -0.05969 0.00000 -0.11671 -0.11671 1.99438
R4 2.11090 0.05295 0.00000 0.10349 0.10349 2.21439
R5 2.11115 0.05287 0.00000 0.10338 0.10338 2.21453
R6 2.11115 0.05286 0.00000 0.10337 0.10337 2.21452
R7 2.83506 0.05069 0.00000 0.09784 0.09784 2.93290
A1 1.88829 -0.00660 0.00000 -0.02219 -0.02240 1.86589
A2 1.88831 -0.00660 0.00000 -0.02218 -0.02239 1.86592
A3 1.93230 0.00632 0.00000 0.02125 0.02102 1.95333
A4 1.88832 -0.00660 0.00000 -0.02220 -0.02241 1.86592
A5 1.93251 0.00631 0.00000 0.02123 0.02101 1.95352
A6 1.93257 0.00631 0.00000 0.02123 0.02101 1.95358
A7 1.88840 0.00845 0.00000 0.02842 0.02803 1.91643
A8 1.88837 0.00846 0.00000 0.02844 0.02805 1.91643
A9 1.93271 -0.00812 0.00000 -0.02731 -0.02769 1.90501
A10 1.88842 0.00843 0.00000 0.02838 0.02800 1.91642
A11 1.93220 -0.00806 0.00000 -0.02711 -0.02749 1.90471
A12 1.93222 -0.00807 0.00000 -0.02716 -0.02754 1.90469
D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14154
D2 -1.04715 0.00000 0.00000 -0.00002 -0.00002 -1.04717
D3 1.04706 0.00001 0.00000 0.00004 0.00004 1.04709
D4 -1.04735 0.00000 0.00000 0.00000 0.00001 -1.04735
D5 1.04715 0.00000 0.00000 -0.00002 -0.00002 1.04713
D6 3.14136 0.00001 0.00000 0.00003 0.00003 3.14139
D7 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716
D8 -3.14152 -0.00001 0.00000 -0.00003 -0.00003 -3.14155
D9 -1.04731 0.00000 0.00000 0.00002 0.00002 -1.04729
Item Value Threshold Converged?
Maximum Force 0.059704 0.000450 NO
RMS Force 0.028231 0.000300 NO
Maximum Displacement 0.124440 0.001800 NO
RMS Displacement 0.060113 0.001200 NO
Predicted change in Energy=-3.072840D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 -1.125256 -0.493647 -0.000004
2 1 0 -1.125416 -1.962166 -0.847895
3 1 0 -1.125465 -1.962214 0.847853
4 1 0 1.205146 -2.579636 0.000056
5 1 0 1.204786 -0.919075 -0.958819
6 1 0 1.204763 -0.918987 0.958756
7 7 0 -0.731294 -1.472723 0.000002
8 5 0 0.820728 -1.472681 -0.000005
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 H 1.695721 0.000000
3 H 1.695745 1.695748 0.000000
4 H 3.127639 2.555740 2.555722 0.000000
5 H 2.555271 2.555422 3.127662 1.917526 0.000000
6 H 2.555215 3.127610 2.555501 1.917515 1.917575
7 N 1.055365 1.055375 1.055378 2.230483 2.230307
8 B 2.178385 2.178529 2.178572 1.171805 1.171880
6 7 8
6 H 0.000000
7 N 2.230280 0.000000
8 B 1.171871 1.552022 0.000000
Stoichiometry BH6N
Framework group C1[X(BH6N)]
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 1 0 -1.082066 0.187810 0.960883
2 1 0 -1.082269 0.738264 -0.643009
3 1 0 -1.082326 -0.926004 -0.317776
4 1 0 1.248269 -0.212410 -1.086430
5 1 0 1.247967 1.047189 0.359362
6 1 0 1.247935 -0.834759 0.727280
7 7 0 -0.688135 -0.000007 -0.000023
8 5 0 0.863887 -0.000008 -0.000030
---------------------------------------------------------------------
Rotational constants (GHZ): 76.5290475 19.1468055 19.1466672
Standard basis: 6-31G(d,p) (6D, 7F)
There are 60 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.
60 basis functions, 98 primitive gaussians, 60 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 41.3771112354 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 60 RedAO= T NBF= 60
NBsUse= 60 1.00D-06 NBFU= 60
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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=2651154.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -83.2156707159 A.U. after 10 cycles
Convg = 0.6031D-08 -V/T = 2.0098
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 1 0.008843517 -0.024578481 -0.000004952
2 1 0.008843267 0.012290610 0.021286589
3 1 0.008839311 0.012302202 -0.021285667
4 1 0.000934722 -0.020454200 0.000008434
5 1 0.000950097 0.010203661 -0.017686554
6 1 0.000951061 0.010213004 0.017684333
7 7 -0.054455120 -0.000019152 0.000001322
8 5 0.025093145 0.000042356 -0.000003503
-------------------------------------------------------------------
Cartesian Forces: Max 0.054455120 RMS 0.016952509
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.027929024 RMS 0.012297730
Search for a local minimum.
Step number 2 out of a maximum of 38
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00
SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01
Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00895 0.05714 0.05715 0.06207 0.06209
Eigenvalues --- 0.15282 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16274 0.28460 0.31852 0.31855 0.31856
Eigenvalues --- 0.31861 0.31992 0.34155
RFO step: Lambda=-1.86581000D-03 EMin= 8.94965560D-03
Quartic linear search produced a step of 0.70704.
Iteration 1 RMS(Cart)= 0.04352230 RMS(Int)= 0.00174695
Iteration 2 RMS(Cart)= 0.00177184 RMS(Int)= 0.00085013
Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00085012
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085012
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.99435 -0.02611 -0.08253 -0.00710 -0.08963 1.90472
R2 1.99437 -0.02610 -0.08253 -0.00709 -0.08963 1.90474
R3 1.99438 -0.02611 -0.08252 -0.00712 -0.08964 1.90474
R4 2.21439 0.01963 0.07317 -0.01248 0.06070 2.27509
R5 2.21453 0.01960 0.07309 -0.01243 0.06067 2.27520
R6 2.21452 0.01961 0.07308 -0.01240 0.06068 2.27520
R7 2.93290 0.02793 0.06917 0.03623 0.10540 3.03830
A1 1.86589 -0.00097 -0.01584 0.02010 0.00412 1.87001
A2 1.86592 -0.00097 -0.01583 0.02005 0.00408 1.87000
A3 1.95333 0.00089 0.01486 -0.01857 -0.00386 1.94947
A4 1.86592 -0.00097 -0.01584 0.02017 0.00419 1.87010
A5 1.95352 0.00089 0.01485 -0.01853 -0.00383 1.94969
A6 1.95358 0.00090 0.01485 -0.01844 -0.00375 1.94983
A7 1.91643 0.00643 0.01982 0.03071 0.04857 1.96500
A8 1.91643 0.00643 0.01984 0.03065 0.04852 1.96495
A9 1.90501 -0.00654 -0.01958 -0.03126 -0.05254 1.85248
A10 1.91642 0.00642 0.01980 0.03066 0.04851 1.96494
A11 1.90471 -0.00649 -0.01944 -0.03101 -0.05214 1.85257
A12 1.90469 -0.00649 -0.01947 -0.03091 -0.05207 1.85262
D1 3.14154 0.00000 0.00001 -0.00001 0.00000 3.14154
D2 -1.04717 0.00000 -0.00001 -0.00006 -0.00007 -1.04724
D3 1.04709 0.00000 0.00003 0.00005 0.00007 1.04717
D4 -1.04735 0.00000 0.00000 -0.00006 -0.00006 -1.04741
D5 1.04713 -0.00001 -0.00001 -0.00012 -0.00012 1.04700
D6 3.14139 0.00000 0.00002 0.00000 0.00001 3.14141
D7 1.04716 0.00000 0.00000 0.00005 0.00005 1.04721
D8 -3.14155 0.00000 -0.00002 0.00000 -0.00002 -3.14157
D9 -1.04729 0.00001 0.00001 0.00011 0.00012 -1.04716
Item Value Threshold Converged?
Maximum Force 0.027929 0.000450 NO
RMS Force 0.012298 0.000300 NO
Maximum Displacement 0.093331 0.001800 NO
RMS Displacement 0.043657 0.001200 NO
Predicted change in Energy=-8.221533D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 -1.121357 -0.536280 0.000001
2 1 0 -1.121418 -1.940918 -0.811054
3 1 0 -1.121539 -1.940949 0.810991
4 1 0 1.193952 -2.629025 0.000069
5 1 0 1.193874 -0.894344 -1.001592
6 1 0 1.193941 -0.894263 1.001522
7 7 0 -0.748631 -1.472766 0.000008
8 5 0 0.859168 -1.472584 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 H 1.621979 0.000000
3 H 1.621974 1.622045 0.000000
4 H 3.120935 2.548009 2.548046 0.000000
5 H 2.547880 2.547980 3.121214 2.003109 0.000000
6 H 2.547902 3.121187 2.548196 2.003074 2.003114
7 N 1.007933 1.007948 1.007943 2.260656 2.260775
8 B 2.190694 2.190859 2.190952 1.203925 1.203984
6 7 8
6 H 0.000000
7 N 2.260815 0.000000
8 B 1.203983 1.607799 0.000000
Stoichiometry BH6N
Framework group C1[X(BH6N)]
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 1 0 -1.080844 0.151461 0.924196
2 1 0 -1.081080 0.724671 -0.593120
3 1 0 -1.081202 -0.876026 -0.330822
4 1 0 1.234203 -0.187108 -1.141273
5 1 0 1.234343 1.081912 0.408576
6 1 0 1.234409 -0.894819 0.732614
7 7 0 -0.708235 -0.000009 -0.000006
8 5 0 0.899564 -0.000005 -0.000026
---------------------------------------------------------------------
Rotational constants (GHZ): 75.4829510 18.4353397 18.4351903
Standard basis: 6-31G(d,p) (6D, 7F)
There are 60 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.
60 basis functions, 98 primitive gaussians, 60 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 41.2023571785 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 60 RedAO= T NBF= 60
NBsUse= 60 1.00D-06 NBFU= 60
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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=2651154.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -83.2234695399 A.U. after 10 cycles
Convg = 0.9717D-08 -V/T = 2.0090
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 1 -0.002660533 0.009930921 -0.000003699
2 1 -0.002656011 -0.004958944 -0.008586605
3 1 -0.002657922 -0.004959484 0.008586761
4 1 -0.000296146 -0.003496306 0.000002808
5 1 -0.000293088 0.001729583 -0.003012684
6 1 -0.000305213 0.001735607 0.003008764
7 7 -0.005438776 0.000012258 0.000005946
8 5 0.014307688 0.000006365 -0.000001290
-------------------------------------------------------------------
Cartesian Forces: Max 0.014307688 RMS 0.004947156
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.013413239 RMS 0.004412433
Search for a local minimum.
Step number 3 out of a maximum of 38
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2 3
DE= -7.80D-03 DEPred=-8.22D-03 R= 9.49D-01
SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4465D-01
Trust test= 9.49D-01 RLast= 2.48D-01 DXMaxT set to 7.45D-01
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00895 0.05752 0.05754 0.06735 0.06735
Eigenvalues --- 0.13995 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16295 0.25170 0.31852 0.31855 0.31856
Eigenvalues --- 0.31861 0.32662 0.45652
RFO step: Lambda=-1.64315816D-03 EMin= 8.94965559D-03
Quartic linear search produced a step of -0.01474.
Iteration 1 RMS(Cart)= 0.01458462 RMS(Int)= 0.00014443
Iteration 2 RMS(Cart)= 0.00018158 RMS(Int)= 0.00005347
Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005347
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.90472 0.01021 0.00132 0.01904 0.02036 1.92508
R2 1.90474 0.01020 0.00132 0.01900 0.02033 1.92507
R3 1.90474 0.01020 0.00132 0.01901 0.02033 1.92507
R4 2.27509 0.00327 -0.00089 0.01928 0.01839 2.29347
R5 2.27520 0.00326 -0.00089 0.01923 0.01834 2.29354
R6 2.27520 0.00325 -0.00089 0.01922 0.01832 2.29352
R7 3.03830 0.01341 -0.00155 0.05238 0.05083 3.08913
A1 1.87001 0.00114 -0.00006 0.00594 0.00587 1.87587
A2 1.87000 0.00114 -0.00006 0.00596 0.00588 1.87589
A3 1.94947 -0.00105 0.00006 -0.00542 -0.00538 1.94409
A4 1.87010 0.00114 -0.00006 0.00589 0.00581 1.87591
A5 1.94969 -0.00106 0.00006 -0.00553 -0.00549 1.94421
A6 1.94983 -0.00106 0.00006 -0.00553 -0.00549 1.94434
A7 1.96500 0.00141 -0.00072 0.01322 0.01238 1.97738
A8 1.96495 0.00141 -0.00072 0.01325 0.01240 1.97735
A9 1.85248 -0.00162 0.00077 -0.01524 -0.01457 1.83790
A10 1.96494 0.00142 -0.00072 0.01325 0.01241 1.97734
A11 1.85257 -0.00162 0.00077 -0.01520 -0.01454 1.83803
A12 1.85262 -0.00164 0.00077 -0.01532 -0.01466 1.83796
D1 3.14154 0.00000 0.00000 -0.00005 -0.00004 3.14150
D2 -1.04724 0.00000 0.00000 -0.00003 -0.00003 -1.04726
D3 1.04717 0.00000 0.00000 -0.00003 -0.00003 1.04714
D4 -1.04741 0.00000 0.00000 0.00000 0.00000 -1.04741
D5 1.04700 0.00000 0.00000 0.00001 0.00002 1.04702
D6 3.14141 0.00000 0.00000 0.00002 0.00002 3.14142
D7 1.04721 0.00000 0.00000 -0.00011 -0.00011 1.04710
D8 -3.14157 0.00000 0.00000 -0.00009 -0.00009 3.14153
D9 -1.04716 0.00000 0.00000 -0.00009 -0.00009 -1.04726
Item Value Threshold Converged?
Maximum Force 0.013413 0.000450 NO
RMS Force 0.004412 0.000300 NO
Maximum Displacement 0.034739 0.001800 NO
RMS Displacement 0.014524 0.001200 NO
Predicted change in Energy=-8.264566D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 -1.128740 -0.524218 0.000031
2 1 0 -1.128734 -1.946922 -0.821461
3 1 0 -1.128828 -1.947001 0.821402
4 1 0 1.197994 -2.643169 0.000078
5 1 0 1.197969 -0.887310 -1.013836
6 1 0 1.197924 -0.887191 1.013733
7 7 0 -0.757146 -1.472735 0.000016
8 5 0 0.877551 -1.472582 -0.000019
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 H 1.642844 0.000000
3 H 1.642852 1.642864 0.000000
4 H 3.147005 2.563854 2.563849 0.000000
5 H 2.563851 2.563851 3.147225 2.027576 0.000000
6 H 2.563729 3.147110 2.563974 2.027549 2.027569
7 N 1.018708 1.018703 1.018701 2.278703 2.278835
8 B 2.219143 2.219221 2.219316 1.213655 1.213687
6 7 8
6 H 0.000000
7 N 2.278767 0.000000
8 B 1.213678 1.634696 0.000000
Stoichiometry BH6N
Framework group C1[X(BH6N)]
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 1 0 -1.089495 0.444692 0.837854
2 1 0 -1.089614 0.503321 -0.803944
3 1 0 -1.089746 -0.947848 -0.033808
4 1 0 1.237024 -0.548912 -1.033965
5 1 0 1.237201 1.169852 0.041634
6 1 0 1.237109 -0.621032 0.992301
7 7 0 -0.717997 -0.000002 -0.000002
8 5 0 0.916700 -0.000011 -0.000012
---------------------------------------------------------------------
Rotational constants (GHZ): 73.6352793 17.9777410 17.9776819
Standard basis: 6-31G(d,p) (6D, 7F)
There are 60 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.
60 basis functions, 98 primitive gaussians, 60 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 40.7244747165 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 60 RedAO= T NBF= 60
NBsUse= 60 1.00D-06 NBFU= 60
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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=2651154.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -83.2244528624 A.U. after 11 cycles
Convg = 0.7945D-08 -V/T = 2.0102
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 1 0.000241049 0.000468229 -0.000005773
2 1 0.000240081 -0.000239729 -0.000408355
3 1 0.000260948 -0.000239305 0.000409275
4 1 -0.000715759 0.001121130 0.000001908
5 1 -0.000733055 -0.000564387 0.000984231
6 1 -0.000722429 -0.000565309 -0.000974212
7 7 -0.007348650 0.000020598 0.000003817
8 5 0.008777816 -0.000001228 -0.000010891
-------------------------------------------------------------------
Cartesian Forces: Max 0.008777816 RMS 0.002391738
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.006606571 RMS 0.001352955
Search for a local minimum.
Step number 4 out of a maximum of 38
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2 3 4
DE= -9.83D-04 DEPred=-8.26D-04 R= 1.19D+00
SS= 1.41D+00 RLast= 7.83D-02 DXNew= 1.2523D+00 2.3481D-01
Trust test= 1.19D+00 RLast= 7.83D-02 DXMaxT set to 7.45D-01
ITU= 1 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00895 0.05807 0.05809 0.06878 0.06879
Eigenvalues --- 0.11243 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16280 0.21350 0.31852 0.31855 0.31856
Eigenvalues --- 0.31861 0.37486 0.45650
RFO step: Lambda=-2.02096979D-04 EMin= 8.94966151D-03
Quartic linear search produced a step of 0.27502.
Iteration 1 RMS(Cart)= 0.00675795 RMS(Int)= 0.00005856
Iteration 2 RMS(Cart)= 0.00004416 RMS(Int)= 0.00004446
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004446
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.92508 0.00035 0.00560 -0.00541 0.00019 1.92527
R2 1.92507 0.00035 0.00559 -0.00538 0.00021 1.92528
R3 1.92507 0.00034 0.00559 -0.00542 0.00017 1.92524
R4 2.29347 -0.00127 0.00506 -0.00390 0.00115 2.29463
R5 2.29354 -0.00129 0.00504 -0.00398 0.00106 2.29460
R6 2.29352 -0.00128 0.00504 -0.00393 0.00111 2.29463
R7 3.08913 0.00661 0.01398 0.02575 0.03973 3.12886
A1 1.87587 0.00038 0.00161 0.00234 0.00394 1.87981
A2 1.87589 0.00039 0.00162 0.00244 0.00404 1.87993
A3 1.94409 -0.00035 -0.00148 -0.00212 -0.00361 1.94048
A4 1.87591 0.00039 0.00160 0.00236 0.00395 1.87986
A5 1.94421 -0.00036 -0.00151 -0.00218 -0.00370 1.94050
A6 1.94434 -0.00038 -0.00151 -0.00238 -0.00390 1.94044
A7 1.97738 0.00045 0.00341 0.00414 0.00744 1.98483
A8 1.97735 0.00045 0.00341 0.00404 0.00735 1.98470
A9 1.83790 -0.00053 -0.00401 -0.00483 -0.00893 1.82898
A10 1.97734 0.00045 0.00341 0.00409 0.00740 1.98474
A11 1.83803 -0.00055 -0.00400 -0.00499 -0.00907 1.82896
A12 1.83796 -0.00055 -0.00403 -0.00494 -0.00905 1.82891
D1 3.14150 0.00000 -0.00001 0.00013 0.00011 -3.14157
D2 -1.04726 0.00000 -0.00001 0.00019 0.00018 -1.04708
D3 1.04714 0.00000 -0.00001 0.00015 0.00015 1.04729
D4 -1.04741 0.00000 0.00000 0.00018 0.00018 -1.04723
D5 1.04702 0.00001 0.00000 0.00024 0.00025 1.04727
D6 3.14142 0.00000 0.00000 0.00021 0.00021 -3.14155
D7 1.04710 0.00000 -0.00003 0.00008 0.00005 1.04715
D8 3.14153 0.00000 -0.00003 0.00015 0.00012 -3.14154
D9 -1.04726 0.00000 -0.00003 0.00011 0.00008 -1.04717
Item Value Threshold Converged?
Maximum Force 0.006607 0.000450 NO
RMS Force 0.001353 0.000300 NO
Maximum Displacement 0.024762 0.001800 NO
RMS Displacement 0.006738 0.001200 NO
Predicted change in Energy=-1.415943D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 -1.133227 -0.522718 -0.000083
2 1 0 -1.133196 -1.947711 -0.822692
3 1 0 -1.133115 -1.947669 0.822707
4 1 0 1.200734 -2.646613 0.000047
5 1 0 1.200625 -0.885553 -1.016728
6 1 0 1.200582 -0.885578 1.016728
7 7 0 -0.765068 -1.472680 -0.000009
8 5 0 0.890654 -1.472607 -0.000025
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 H 1.645385 0.000000
3 H 1.645439 1.645399 0.000000
4 H 3.155678 2.571496 2.571409 0.000000
5 H 2.571396 2.571488 3.155623 2.033510 0.000000
6 H 2.571427 3.155648 2.571347 2.033442 2.033456
7 N 1.018808 1.018813 1.018791 2.289650 2.289625
8 B 2.235706 2.235727 2.235668 1.214265 1.214248
6 7 8
6 H 0.000000
7 N 2.289590 0.000000
8 B 1.214267 1.655722 0.000000
Stoichiometry BH6N
Framework group C1[X(BH6N)]
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 1 0 -1.094308 0.763716 0.564970
2 1 0 -1.094344 0.107442 -0.943869
3 1 0 -1.094252 -0.871166 0.378880
4 1 0 1.239561 -0.943815 -0.698237
5 1 0 1.239521 1.076639 -0.468181
6 1 0 1.239492 -0.132829 1.166484
7 7 0 -0.726190 -0.000006 0.000004
8 5 0 0.929532 0.000011 -0.000016
---------------------------------------------------------------------
Rotational constants (GHZ): 73.2868225 17.6690592 17.6688880
Standard basis: 6-31G(d,p) (6D, 7F)
There are 60 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.
60 basis functions, 98 primitive gaussians, 60 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 40.5181085473 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 60 RedAO= T NBF= 60
NBsUse= 60 1.00D-06 NBFU= 60
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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=2651154.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -83.2246396252 A.U. after 11 cycles
Convg = 0.9454D-08 -V/T = 2.0105
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 1 0.000193040 0.000005452 0.000002223
2 1 0.000210098 -0.000003435 -0.000002961
3 1 0.000189867 0.000001655 0.000014734
4 1 -0.000472385 0.001721699 -0.000002895
5 1 -0.000467211 -0.000863322 0.001485673
6 1 -0.000480702 -0.000863805 -0.001491685
7 7 -0.002813466 -0.000012752 -0.000016556
8 5 0.003640758 0.000014509 0.000011466
-------------------------------------------------------------------
Cartesian Forces: Max 0.003640758 RMS 0.001133759
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.002220461 RMS 0.000724300
Search for a local minimum.
Step number 5 out of a maximum of 38
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2 3 4 5
DE= -1.87D-04 DEPred=-1.42D-04 R= 1.32D+00
SS= 1.41D+00 RLast= 4.56D-02 DXNew= 1.2523D+00 1.3683D-01
Trust test= 1.32D+00 RLast= 4.56D-02 DXMaxT set to 7.45D-01
ITU= 1 1 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00895 0.05846 0.05846 0.06966 0.06966
Eigenvalues --- 0.09153 0.16000 0.16000 0.16000 0.16001
Eigenvalues --- 0.16235 0.19500 0.31852 0.31855 0.31856
Eigenvalues --- 0.31861 0.35062 0.47002
RFO step: Lambda=-3.51335391D-05 EMin= 8.94958641D-03
Quartic linear search produced a step of 0.48687.
Iteration 1 RMS(Cart)= 0.00367661 RMS(Int)= 0.00001793
Iteration 2 RMS(Cart)= 0.00000528 RMS(Int)= 0.00001716
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001716
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.92527 -0.00006 0.00009 -0.00003 0.00006 1.92533
R2 1.92528 -0.00007 0.00010 -0.00009 0.00001 1.92529
R3 1.92524 -0.00006 0.00008 0.00000 0.00008 1.92532
R4 2.29463 -0.00178 0.00056 -0.00548 -0.00492 2.28971
R5 2.29460 -0.00178 0.00052 -0.00544 -0.00493 2.28967
R6 2.29463 -0.00179 0.00054 -0.00551 -0.00497 2.28966
R7 3.12886 0.00222 0.01934 0.00229 0.02163 3.15049
A1 1.87981 0.00018 0.00192 0.00059 0.00250 1.88231
A2 1.87993 0.00017 0.00197 0.00042 0.00238 1.88231
A3 1.94048 -0.00017 -0.00176 -0.00052 -0.00228 1.93820
A4 1.87986 0.00018 0.00192 0.00060 0.00251 1.88237
A5 1.94050 -0.00018 -0.00180 -0.00058 -0.00239 1.93811
A6 1.94044 -0.00016 -0.00190 -0.00041 -0.00231 1.93813
A7 1.98483 0.00001 0.00362 -0.00080 0.00278 1.98760
A8 1.98470 0.00002 0.00358 -0.00067 0.00287 1.98757
A9 1.82898 -0.00003 -0.00435 0.00080 -0.00358 1.82539
A10 1.98474 0.00002 0.00360 -0.00064 0.00292 1.98767
A11 1.82896 -0.00002 -0.00442 0.00096 -0.00349 1.82548
A12 1.82891 -0.00003 -0.00441 0.00085 -0.00359 1.82532
D1 -3.14157 0.00000 0.00006 0.00020 0.00025 -3.14132
D2 -1.04708 0.00000 0.00009 0.00009 0.00018 -1.04690
D3 1.04729 0.00000 0.00007 0.00020 0.00027 1.04756
D4 -1.04723 0.00000 0.00009 0.00020 0.00029 -1.04694
D5 1.04727 0.00000 0.00012 0.00009 0.00021 1.04748
D6 -3.14155 0.00000 0.00010 0.00020 0.00030 -3.14125
D7 1.04715 0.00000 0.00003 0.00029 0.00032 1.04747
D8 -3.14154 0.00000 0.00006 0.00018 0.00024 -3.14129
D9 -1.04717 0.00000 0.00004 0.00029 0.00033 -1.04684
Item Value Threshold Converged?
Maximum Force 0.002220 0.000450 NO
RMS Force 0.000724 0.000300 NO
Maximum Displacement 0.012678 0.001800 NO
RMS Displacement 0.003676 0.001200 NO
Predicted change in Energy=-3.564191D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 -1.135819 -0.521850 -0.000199
2 1 0 -1.135664 -1.948284 -0.823374
3 1 0 -1.135661 -1.947953 0.823575
4 1 0 1.202592 -2.645170 -0.000112
5 1 0 1.202567 -0.886198 -1.015457
6 1 0 1.202419 -0.886416 1.015550
7 7 0 -0.769806 -1.472674 -0.000005
8 5 0 0.897363 -1.472583 -0.000035
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 H 1.646916 0.000000
3 H 1.646928 1.646949 0.000000
4 H 3.158584 2.575044 2.575266 0.000000
5 H 2.575179 2.575315 3.158587 2.030987 0.000000
6 H 2.575269 3.158455 2.574942 2.030957 2.031007
7 N 1.018839 1.018819 1.018835 2.294580 2.294635
8 B 2.244487 2.244410 2.244436 1.211662 1.211642
6 7 8
6 H 0.000000
7 N 2.294498 0.000000
8 B 1.211637 1.667168 0.000000
Stoichiometry BH6N
Framework group C1[X(BH6N)]
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 1 0 -1.096814 0.254176 0.916232
2 1 0 -1.096698 0.666437 -0.678250
3 1 0 -1.096734 -0.920586 -0.238024
4 1 0 1.241510 -0.313134 -1.129998
5 1 0 1.241582 1.135149 0.293864
6 1 0 1.241384 -0.822125 0.836144
7 7 0 -0.730839 0.000008 -0.000008
8 5 0 0.936329 0.000005 0.000017
---------------------------------------------------------------------
Rotational constants (GHZ): 73.3413570 17.5082744 17.5081634
Standard basis: 6-31G(d,p) (6D, 7F)
There are 60 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.
60 basis functions, 98 primitive gaussians, 60 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 40.4286205384 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 60 RedAO= T NBF= 60
NBsUse= 60 1.00D-06 NBFU= 60
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
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=2651154.
SCF Done: E(RB3LYP) = -83.2246859755 A.U. after 9 cycles
Convg = 0.5411D-08 -V/T = 2.0105
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 1 0.000132613 -0.000256059 0.000007583
2 1 0.000126820 0.000119602 0.000213491
3 1 0.000129177 0.000126991 -0.000220482
4 1 -0.000165280 0.000789203 -0.000005698
5 1 -0.000167869 -0.000392721 0.000676136
6 1 -0.000160711 -0.000387520 -0.000680091
7 7 -0.000433107 0.000009348 -0.000004682
8 5 0.000538357 -0.000008844 0.000013743
-------------------------------------------------------------------
Cartesian Forces: Max 0.000789203 RMS 0.000332081
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000805326 RMS 0.000279201
Search for a local minimum.
Step number 6 out of a maximum of 38
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 2 3 4 5 6
DE= -4.64D-05 DEPred=-3.56D-05 R= 1.30D+00
SS= 1.41D+00 RLast= 2.53D-02 DXNew= 1.2523D+00 7.5809D-02
Trust test= 1.30D+00 RLast= 2.53D-02 DXMaxT set to 7.45D-01
ITU= 1 1 1 1 1 0
Eigenvalues --- 0.00895 0.05869 0.05869 0.07000 0.07001
Eigenvalues --- 0.08413 0.16000 0.16000 0.16000 0.16001
Eigenvalues --- 0.16111 0.18793 0.27884 0.31852 0.31856
Eigenvalues --- 0.31856 0.31862 0.47978
En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5
RFO step: Lambda=-4.03948354D-06.
DidBck=F Rises=F RFO-DIIS coefs: 1.18801 -0.18801
Iteration 1 RMS(Cart)= 0.00102116 RMS(Int)= 0.00000085
Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000083
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 1.92533 -0.00029 0.00001 -0.00044 -0.00043 1.92489
R2 1.92529 -0.00027 0.00000 -0.00039 -0.00039 1.92490
R3 1.92532 -0.00028 0.00002 -0.00044 -0.00042 1.92490
R4 2.28971 -0.00081 -0.00092 -0.00206 -0.00299 2.28672
R5 2.28967 -0.00080 -0.00093 -0.00204 -0.00297 2.28670
R6 2.28966 -0.00080 -0.00093 -0.00203 -0.00297 2.28670
R7 3.15049 0.00004 0.00407 -0.00243 0.00163 3.15212
A1 1.88231 0.00003 0.00047 -0.00010 0.00037 1.88269
A2 1.88231 0.00003 0.00045 -0.00016 0.00029 1.88260
A3 1.93820 -0.00003 -0.00043 0.00012 -0.00031 1.93789
A4 1.88237 0.00003 0.00047 -0.00016 0.00031 1.88268
A5 1.93811 -0.00003 -0.00045 0.00015 -0.00030 1.93781
A6 1.93813 -0.00003 -0.00043 0.00012 -0.00031 1.93782
A7 1.98760 -0.00004 0.00052 -0.00073 -0.00021 1.98739
A8 1.98757 -0.00004 0.00054 -0.00066 -0.00012 1.98744
A9 1.82539 0.00005 -0.00067 0.00090 0.00023 1.82562
A10 1.98767 -0.00004 0.00055 -0.00073 -0.00018 1.98749
A11 1.82548 0.00005 -0.00066 0.00080 0.00014 1.82562
A12 1.82532 0.00006 -0.00067 0.00094 0.00027 1.82559
D1 -3.14132 0.00000 0.00005 -0.00009 -0.00004 -3.14136
D2 -1.04690 0.00000 0.00003 -0.00014 -0.00011 -1.04701
D3 1.04756 0.00000 0.00005 -0.00018 -0.00012 1.04743
D4 -1.04694 0.00000 0.00005 -0.00003 0.00003 -1.04692
D5 1.04748 0.00000 0.00004 -0.00008 -0.00004 1.04744
D6 -3.14125 0.00000 0.00006 -0.00012 -0.00006 -3.14131
D7 1.04747 0.00000 0.00006 -0.00005 0.00001 1.04748
D8 -3.14129 0.00000 0.00005 -0.00011 -0.00006 -3.14136
D9 -1.04684 0.00000 0.00006 -0.00014 -0.00008 -1.04691
Item Value Threshold Converged?
Maximum Force 0.000805 0.000450 NO
RMS Force 0.000279 0.000300 YES
Maximum Displacement 0.003006 0.001800 NO
RMS Displacement 0.001021 0.001200 YES
Predicted change in Energy=-3.840837D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 -1.135950 -0.521943 -0.000155
2 1 0 -1.135803 -1.948233 -0.823326
3 1 0 -1.135826 -1.947917 0.823460
4 1 0 1.202799 -2.643579 -0.000106
5 1 0 1.202719 -0.887029 -1.014083
6 1 0 1.202661 -0.887169 1.014174
7 7 0 -0.770321 -1.472670 -0.000018
8 5 0 0.897711 -1.472589 -0.000002
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 H 1.646789 0.000000
3 H 1.646736 1.646786 0.000000
4 H 3.157703 2.574928 2.575146 0.000000
5 H 2.575017 2.575116 3.157663 2.028206 0.000000
6 H 2.575141 3.157637 2.574894 2.028236 2.028257
7 N 1.018610 1.018613 1.018611 2.294391 2.294383
8 B 2.244884 2.244833 2.244838 1.210081 1.210071
6 7 8
6 H 0.000000
7 N 2.294353 0.000000
8 B 1.210068 1.668032 0.000000
Stoichiometry BH6N
Framework group C1[X(BH6N)]
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 1 0 -1.096853 -0.393231 0.865606
2 1 0 -1.096761 0.946298 -0.092295
3 1 0 -1.096783 -0.553055 -0.773357
4 1 0 1.241814 0.484579 -1.066019
5 1 0 1.241802 0.680933 0.952660
6 1 0 1.241745 -1.165520 0.113352
7 7 0 -0.731260 0.000008 0.000001
8 5 0 0.936772 -0.000012 0.000010
---------------------------------------------------------------------
Rotational constants (GHZ): 73.4670172 17.4995500 17.4994125
Standard basis: 6-31G(d,p) (6D, 7F)
There are 60 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.
60 basis functions, 98 primitive gaussians, 60 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 40.4348683683 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 60 RedAO= T NBF= 60
NBsUse= 60 1.00D-06 NBFU= 60
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
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=2651154.
SCF Done: E(RB3LYP) = -83.2246891825 A.U. after 9 cycles
Convg = 0.5799D-08 -V/T = 2.0104
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 1 0.000062149 -0.000107587 0.000001149
2 1 0.000064150 0.000055530 0.000095195
3 1 0.000052464 0.000043167 -0.000096258
4 1 -0.000051391 0.000128706 -0.000000921
5 1 -0.000045659 -0.000057378 0.000107583
6 1 -0.000053169 -0.000057515 -0.000111586
7 7 -0.000085170 0.000006223 -0.000007693
8 5 0.000056625 -0.000011147 0.000012531
-------------------------------------------------------------------
Cartesian Forces: Max 0.000128706 RMS 0.000068058
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000137123 RMS 0.000063125
Search for a local minimum.
Step number 7 out of a maximum of 38
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 2 3 4 5 6
7
DE= -3.21D-06 DEPred=-3.84D-06 R= 8.35D-01
SS= 1.41D+00 RLast= 5.53D-03 DXNew= 1.2523D+00 1.6596D-02
Trust test= 8.35D-01 RLast= 5.53D-03 DXMaxT set to 7.45D-01
ITU= 1 1 1 1 1 1 0
Eigenvalues --- 0.00895 0.05872 0.05873 0.06995 0.06999
Eigenvalues --- 0.07981 0.15989 0.16000 0.16000 0.16001
Eigenvalues --- 0.16084 0.20056 0.23393 0.31853 0.31856
Eigenvalues --- 0.31861 0.31863 0.45619
En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5
RFO step: Lambda=-2.07611675D-07.
DidBck=F Rises=F RFO-DIIS coefs: 1.24497 -0.27655 0.03159
Iteration 1 RMS(Cart)= 0.00033572 RMS(Int)= 0.00000012
Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000011
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 1.92489 -0.00012 -0.00011 -0.00018 -0.00029 1.92460
R2 1.92490 -0.00013 -0.00010 -0.00022 -0.00031 1.92459
R3 1.92490 -0.00012 -0.00011 -0.00016 -0.00027 1.92463
R4 2.28672 -0.00014 -0.00058 -0.00002 -0.00060 2.28612
R5 2.28670 -0.00013 -0.00057 0.00001 -0.00056 2.28614
R6 2.28670 -0.00014 -0.00057 -0.00003 -0.00060 2.28610
R7 3.15212 -0.00009 -0.00028 -0.00007 -0.00035 3.15177
A1 1.88269 0.00002 0.00001 0.00015 0.00016 1.88285
A2 1.88260 0.00002 0.00000 0.00017 0.00017 1.88277
A3 1.93789 -0.00002 0.00000 -0.00014 -0.00015 1.93774
A4 1.88268 0.00001 0.00000 0.00009 0.00009 1.88277
A5 1.93781 -0.00002 0.00000 -0.00016 -0.00015 1.93766
A6 1.93782 -0.00001 0.00000 -0.00009 -0.00009 1.93773
A7 1.98739 0.00002 -0.00014 0.00024 0.00010 1.98750
A8 1.98744 0.00002 -0.00012 0.00029 0.00017 1.98762
A9 1.82562 -0.00002 0.00017 -0.00030 -0.00013 1.82549
A10 1.98749 0.00002 -0.00014 0.00019 0.00006 1.98754
A11 1.82562 -0.00002 0.00015 -0.00029 -0.00014 1.82547
A12 1.82559 -0.00002 0.00018 -0.00031 -0.00013 1.82545
D1 -3.14136 0.00000 -0.00002 -0.00016 -0.00018 -3.14154
D2 -1.04701 0.00000 -0.00003 -0.00015 -0.00019 -1.04719
D3 1.04743 0.00000 -0.00004 -0.00021 -0.00025 1.04718
D4 -1.04692 0.00000 0.00000 -0.00017 -0.00017 -1.04709
D5 1.04744 0.00000 -0.00002 -0.00016 -0.00018 1.04725
D6 -3.14131 0.00000 -0.00002 -0.00022 -0.00025 -3.14155
D7 1.04748 0.00000 -0.00001 -0.00022 -0.00023 1.04725
D8 -3.14136 0.00000 -0.00002 -0.00021 -0.00023 -3.14159
D9 -1.04691 -0.00001 -0.00003 -0.00027 -0.00030 -1.04721
Item Value Threshold Converged?
Maximum Force 0.000137 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000606 0.001800 YES
RMS Displacement 0.000336 0.001200 YES
Predicted change in Energy=-1.993995D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,7) 1.0186 -DE/DX = -0.0001 !
! R2 R(2,7) 1.0186 -DE/DX = -0.0001 !
! R3 R(3,7) 1.0186 -DE/DX = -0.0001 !
! R4 R(4,8) 1.2101 -DE/DX = -0.0001 !
! R5 R(5,8) 1.2101 -DE/DX = -0.0001 !
! R6 R(6,8) 1.2101 -DE/DX = -0.0001 !
! R7 R(7,8) 1.668 -DE/DX = -0.0001 !
! A1 A(1,7,2) 107.87 -DE/DX = 0.0 !
! A2 A(1,7,3) 107.8652 -DE/DX = 0.0 !
! A3 A(1,7,8) 111.0329 -DE/DX = 0.0 !
! A4 A(2,7,3) 107.8697 -DE/DX = 0.0 !
! A5 A(2,7,8) 111.0286 -DE/DX = 0.0 !
! A6 A(3,7,8) 111.0291 -DE/DX = 0.0 !
! A7 A(4,8,5) 113.8693 -DE/DX = 0.0 !
! A8 A(4,8,6) 113.8721 -DE/DX = 0.0 !
! A9 A(4,8,7) 104.6003 -DE/DX = 0.0 !
! A10 A(5,8,6) 113.8747 -DE/DX = 0.0 !
! A11 A(5,8,7) 104.6003 -DE/DX = 0.0 !
! A12 A(6,8,7) 104.5984 -DE/DX = 0.0 !
! D1 D(1,7,8,4) -179.9867 -DE/DX = 0.0 !
! D2 D(1,7,8,5) -59.9892 -DE/DX = 0.0 !
! D3 D(1,7,8,6) 60.0135 -DE/DX = 0.0 !
! D4 D(2,7,8,4) -59.9839 -DE/DX = 0.0 !
! D5 D(2,7,8,5) 60.0136 -DE/DX = 0.0 !
! D6 D(2,7,8,6) -179.9837 -DE/DX = 0.0 !
! D7 D(3,7,8,4) 60.0161 -DE/DX = 0.0 !
! D8 D(3,7,8,5) -179.9864 -DE/DX = 0.0 !
! D9 D(3,7,8,6) -59.9837 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 -1.135950 -0.521943 -0.000155
2 1 0 -1.135803 -1.948233 -0.823326
3 1 0 -1.135826 -1.947917 0.823460
4 1 0 1.202799 -2.643579 -0.000106
5 1 0 1.202719 -0.887029 -1.014083
6 1 0 1.202661 -0.887169 1.014174
7 7 0 -0.770321 -1.472670 -0.000018
8 5 0 0.897711 -1.472589 -0.000002
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 H 1.646789 0.000000
3 H 1.646736 1.646786 0.000000
4 H 3.157703 2.574928 2.575146 0.000000
5 H 2.575017 2.575116 3.157663 2.028206 0.000000
6 H 2.575141 3.157637 2.574894 2.028236 2.028257
7 N 1.018610 1.018613 1.018611 2.294391 2.294383
8 B 2.244884 2.244833 2.244838 1.210081 1.210071
6 7 8
6 H 0.000000
7 N 2.294353 0.000000
8 B 1.210068 1.668032 0.000000
Stoichiometry BH6N
Framework group C1[X(BH6N)]
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 1 0 -1.096853 -0.393231 0.865606
2 1 0 -1.096761 0.946298 -0.092295
3 1 0 -1.096783 -0.553055 -0.773357
4 1 0 1.241814 0.484579 -1.066019
5 1 0 1.241802 0.680933 0.952660
6 1 0 1.241745 -1.165520 0.113352
7 7 0 -0.731260 0.000008 0.000001
8 5 0 0.936772 -0.000012 0.000010
---------------------------------------------------------------------
Rotational constants (GHZ): 73.4670172 17.4995500 17.4994125
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -14.41344 -6.67466 -0.94739 -0.54785 -0.54784
Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698
Alpha virt. eigenvalues -- 0.02811 0.10579 0.10580 0.18569 0.22062
Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855
Alpha virt. eigenvalues -- 0.65294 0.65295 0.66862 0.78871 0.80132
Alpha virt. eigenvalues -- 0.80133 0.88737 0.95652 0.95654 0.99941
Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54900 1.54901
Alpha virt. eigenvalues -- 1.66067 1.76068 1.76070 2.00514 2.08658
Alpha virt. eigenvalues -- 2.18090 2.18091 2.27025 2.27027 2.29435
Alpha virt. eigenvalues -- 2.44306 2.44307 2.44801 2.69147 2.69150
Alpha virt. eigenvalues -- 2.72446 2.90637 2.90641 3.04012 3.16335
Alpha virt. eigenvalues -- 3.21872 3.21873 3.40163 3.40165 3.63709
Alpha virt. eigenvalues -- 4.11334
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 H 0.418975 -0.021356 -0.021360 0.003400 -0.001440 -0.001438
2 H -0.021356 0.418966 -0.021355 -0.001440 -0.001438 0.003400
3 H -0.021360 -0.021355 0.418970 -0.001438 0.003400 -0.001440
4 H 0.003400 -0.001440 -0.001438 0.766730 -0.020040 -0.020039
5 H -0.001440 -0.001438 0.003400 -0.020040 0.766711 -0.020034
6 H -0.001438 0.003400 -0.001440 -0.020039 -0.020034 0.766729
7 N 0.338483 0.338483 0.338483 -0.027541 -0.027543 -0.027547
8 B -0.017535 -0.017537 -0.017537 0.417335 0.417341 0.417336
7 8
1 H 0.338483 -0.017535
2 H 0.338483 -0.017537
3 H 0.338483 -0.017537
4 H -0.027541 0.417335
5 H -0.027543 0.417341
6 H -0.027547 0.417336
7 N 6.475902 0.182861
8 B 0.182861 3.582096
Mulliken atomic charges:
1
1 H 0.302273
2 H 0.302279
3 H 0.302278
4 H -0.116966
5 H -0.116957
6 H -0.116967
7 N -0.591580
8 B 0.035640
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
7 N 0.315250
8 B -0.315250
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 117.9542
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -5.5654 Y= 0.0001 Z= 0.0000 Tot= 5.5654
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.1084 YY= -15.5751 ZZ= -15.5754
XY= 0.0001 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.3555 YY= 0.1779 ZZ= 0.1776
XY= 0.0001 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -18.3946 YYY= 1.5251 ZZZ= 0.4572 XYY= -8.1091
XXY= -0.0002 XXZ= 0.0002 XZZ= -8.1090 YZZ= -1.5247
YYZ= -0.4574 XYZ= 0.0001
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -106.7240 YYYY= -34.2975 ZZZZ= -34.2972 XXXY= 0.0004
XXXZ= -0.0002 YYYX= -0.7510 YYYZ= 0.0000 ZZZX= -0.2257
ZZZY= 0.0000 XXYY= -23.5237 XXZZ= -23.5237 YYZZ= -11.4324
XXYZ= -0.0001 YYXZ= 0.2259 ZZXY= 0.7512
N-N= 4.043486836832D+01 E-N=-2.729561711576D+02 KE= 8.236627246064D+01
1|1|UNPC-CHWS-132|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|KA1510|22-Feb-2013|0||
# opt b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 Optimizaton 6-31G(d,p
)||0,1|H,-1.1359502306,-0.5219433589,-0.0001546243|H,-1.1358025405,-1.
9482327266,-0.8233259824|H,-1.1358259348,-1.9479166516,0.8234598587|H,
1.2027992308,-2.6435793593,-0.0001060374|H,1.2027187636,-0.8870287201,
-1.0140831246|H,1.2026608916,-0.8871687201,1.0141736902|N,-0.770321033
2,-1.472670284,-0.0000175545|B,0.8977108131,-1.4725891794,-0.000002225
7||Version=EM64W-G09RevC.01|State=1-A|HF=-83.2246892|RMSD=5.799e-009|R
MSF=6.806e-005|Dipole=-2.1895983,-0.0001062,-0.0000165|Quadrupole=-0.2
64277,0.1320717,0.1322053,-0.0000558,-0.0000809,0.0000932|PG=C01 [X(B1
H6N1)]||@
SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME.
-- RABELAIS Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 17:07:39 2013.