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He2.out
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Entering Link 1 = C:\G09W\l1.exe PID= 12012.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.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, 2013.
******************************************
Gaussian 09: IA32W-G09RevD.01 24-Apr-2013
05-Jul-2014
******************************************
%chk=F:\Computation\Gaussian03\Examples\He_Natural_radius\He2.chk
--------------------------------------------------------
# opt=modredundant b3lyp/6-311++G(d,p) geom=connectivity
--------------------------------------------------------
1/14=-1,18=120,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=4,6=6,7=1111,11=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=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
---------------------------------------
He-He distance scan b3lyp/6-311++G(d,p)
---------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
He -0.20245 0.63427 0.
He 0.64624 0.10538 0.
Add virtual bond connecting atoms He2 and He1 Dist= 1.89D+00.
The following ModRedundant input section has been read:
B 1 2 S 15 0.1000
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0 Scan !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of optimizations in scan= 16
Number of steps in this run= 20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 2 0 -0.202451 0.634269 0.000000
2 2 0 0.646238 0.105376 0.000000
---------------------------------------------------------------------
Stoichiometry He2
Framework group D*H[C*(He.He)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 2 0 0.000000 0.000000 0.500000
2 2 0 0.000000 0.000000 -0.500000
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 252.5251556 252.5251556
Standard basis: 6-311++G(d,p) (5D, 7F)
There are 5 symmetry adapted cartesian basis functions of AG symmetry.
There are 0 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 5 symmetry adapted cartesian basis functions of B1U symmetry.
There are 1 symmetry adapted cartesian basis functions of B2U symmetry.
There are 1 symmetry adapted cartesian basis functions of B3U symmetry.
There are 5 symmetry adapted basis functions of AG symmetry.
There are 0 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 5 symmetry adapted basis functions of B1U symmetry.
There are 1 symmetry adapted basis functions of B2U symmetry.
There are 1 symmetry adapted basis functions of B3U symmetry.
14 basis functions, 18 primitive gaussians, 14 cartesian basis functions
2 alpha electrons 2 beta electrons
nuclear repulsion energy 2.1167088330 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 14 RedAO= T EigKep= 3.53D-02 NBF= 5 0 1 1 0 5 1 1
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 0 1 1 0 5 1 1
ExpMin= 8.60D-02 ExpMax= 9.81D+01 ExpMxC= 9.81D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 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
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (SGG) (SGU)
Virtual (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
(PIG) (SGU) (SGG) (SGU)
The electronic state of the initial guess is 1-SGG.
Keep R1 ints in memory in symmetry-blocked form, NReq=881685.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -5.68164739046 A.U. after 7 cycles
NFock= 7 Conv=0.66D-08 -V/T= 1.9225
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGG) (SGU)
Virtual (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
(PIG) (SGU) (SGG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -0.85934 -0.45348
Alpha virt. eigenvalues -- 0.09410 0.15104 0.95851 0.97404 0.99662
Alpha virt. eigenvalues -- 0.99662 1.33036 1.54913 1.54913 2.41860
Alpha virt. eigenvalues -- 5.93666 6.48173
Condensed to atoms (all electrons):
1 2
1 He 2.507871 -0.507871
2 He -0.507871 2.507871
Mulliken charges:
1
1 He 0.000000
2 He 0.000000
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 He 0.000000
2 He 0.000000
Electronic spatial extent (au): <R**2>= 8.9383
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.0951 YY= -2.0951 ZZ= -3.0288
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.3112 YY= 0.3112 ZZ= -0.6224
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1.1964 YYYY= -1.1964 ZZZZ= -6.2895 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.3988 XXZZ= -1.1980 YYZZ= -1.1980
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.116708832973D+00 E-N=-1.782474218678D+01 KE= 6.158686602361D+00
Symmetry AG KE= 2.578831817016D+00
Symmetry B1G KE= 0.000000000000D+00
Symmetry B2G KE= 4.016854870638D-34
Symmetry B3G KE= 3.173706867578D-33
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 3.579854785344D+00
Symmetry B2U KE= 2.404312768635D-33
Symmetry B3U KE= 8.243626461701D-35
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 2 -0.262966466 0.163877650 0.000000000
2 2 0.262966466 -0.163877650 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.262966466 RMS 0.178892189
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.309850361 RMS 0.309850361
Search for a local minimum.
Step number 1 out of a maximum of 20 on scan point 1 out of 16
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1
R1 0.17850
ITU= 0
Eigenvalues --- 1000.00000
RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D+03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 2.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.88973 0.30985 0.00000 0.00000 0.00000 1.88973
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
Predicted change in Energy=-1.376012D-16
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0 -DE/DX = 0.3099 !
--------------------------------------------------------------------------------
Iteration 1 RMS(Cart)= 0.13362382 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 2 0 -0.244885 0.660714 0.000000
2 2 0 0.688672 0.078931 0.000000
---------------------------------------------------------------------
Stoichiometry He2
Framework group D*H[C*(He.He)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 2 0 0.000000 0.000000 0.550000
2 2 0 0.000000 0.000000 -0.550000
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 208.6984758 208.6984758
Standard basis: 6-311++G(d,p) (5D, 7F)
There are 5 symmetry adapted cartesian basis functions of AG symmetry.
There are 0 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 5 symmetry adapted cartesian basis functions of B1U symmetry.
There are 1 symmetry adapted cartesian basis functions of B2U symmetry.
There are 1 symmetry adapted cartesian basis functions of B3U symmetry.
There are 5 symmetry adapted basis functions of AG symmetry.
There are 0 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 5 symmetry adapted basis functions of B1U symmetry.
There are 1 symmetry adapted basis functions of B2U symmetry.
There are 1 symmetry adapted basis functions of B3U symmetry.
14 basis functions, 18 primitive gaussians, 14 cartesian basis functions
2 alpha electrons 2 beta electrons
nuclear repulsion energy 1.9242807574 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 14 RedAO= T EigKep= 3.98D-02 NBF= 5 0 1 1 0 5 1 1
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 0 1 1 0 5 1 1
Initial guess from the checkpoint file: "F:\Computation\Gaussian03\Examples\He_Natural_radius\He2.chk"
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 (SGG) (SGU)
Virtual (SGG) (SGG) (SGG) (SGG) (PIG) (PIG) (SGU) (SGU)
(SGU) (SGU) (PIU) (PIU)
ExpMin= 8.60D-02 ExpMax= 9.81D+01 ExpMxC= 9.81D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 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
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=881685.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -5.73011293979 A.U. after 9 cycles
NFock= 9 Conv=0.15D-08 -V/T= 1.9456
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 2 -0.177738785 0.110764748 0.000000000
2 2 0.177738785 -0.110764748 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.177738785 RMS 0.120913061
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.209427565 RMS 0.209427565
Search for a local minimum.
Step number 1 out of a maximum of 20 on scan point 2 out of 16
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1
R1 0.17850
ITU= 0
Eigenvalues --- 1000.00000
RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D+03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.16D-16 for atom 2.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.07870 0.20943 0.00000 0.00000 0.00000 2.07870
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
Predicted change in Energy= 0.000000D+00
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1 -DE/DX = 0.2094 !
--------------------------------------------------------------------------------
Iteration 1 RMS(Cart)= 0.13362382 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 2 0 -0.287320 0.687158 0.000000
2 2 0 0.731107 0.052487 0.000000
---------------------------------------------------------------------
Stoichiometry He2
Framework group D*H[C*(He.He)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 2 0 0.000000 0.000000 0.600000
2 2 0 0.000000 0.000000 -0.600000
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 175.3646915 175.3646915
Standard basis: 6-311++G(d,p) (5D, 7F)
There are 5 symmetry adapted cartesian basis functions of AG symmetry.
There are 0 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 5 symmetry adapted cartesian basis functions of B1U symmetry.
There are 1 symmetry adapted cartesian basis functions of B2U symmetry.
There are 1 symmetry adapted cartesian basis functions of B3U symmetry.
There are 5 symmetry adapted basis functions of AG symmetry.
There are 0 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 5 symmetry adapted basis functions of B1U symmetry.
There are 1 symmetry adapted basis functions of B2U symmetry.
There are 1 symmetry adapted basis functions of B3U symmetry.
14 basis functions, 18 primitive gaussians, 14 cartesian basis functions
2 alpha electrons 2 beta electrons
nuclear repulsion energy 1.7639240277 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 14 RedAO= T EigKep= 4.41D-02 NBF= 5 0 1 1 0 5 1 1
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 0 1 1 0 5 1 1
Initial guess from the checkpoint file: "F:\Computation\Gaussian03\Examples\He_Natural_radius\He2.chk"
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 (SGG) (SGU)
Virtual (SGG) (SGG) (SGG) (SGG) (PIG) (PIG) (SGU) (SGU)
(SGU) (SGU) (PIU) (PIU)
ExpMin= 8.60D-02 ExpMax= 9.81D+01 ExpMxC= 9.81D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 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
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=881685.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -5.76279747173 A.U. after 9 cycles
NFock= 9 Conv=0.33D-08 -V/T= 1.9640
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 2 -0.119557288 0.074506715 0.000000000
2 2 0.119557288 -0.074506715 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.119557288 RMS 0.081333051
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.140872977 RMS 0.140872977
Search for a local minimum.
Step number 1 out of a maximum of 20 on scan point 3 out of 16
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1
R1 0.17850
ITU= 0
Eigenvalues --- 1000.00000
RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D+03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 5.60D-16 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.26767 0.14087 0.00000 0.00000 0.00000 2.26767
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
Predicted change in Energy=-1.251203D-16
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.2 -DE/DX = 0.1409 !
--------------------------------------------------------------------------------
Iteration 1 RMS(Cart)= 0.13362382 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 2 0 -0.329754 0.713603 0.000000
2 2 0 0.773541 0.026042 0.000000
---------------------------------------------------------------------
Stoichiometry He2
Framework group D*H[C*(He.He)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 2 0 0.000000 0.000000 0.650000
2 2 0 0.000000 0.000000 -0.650000
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 149.4231691 149.4231691
Standard basis: 6-311++G(d,p) (5D, 7F)
There are 5 symmetry adapted cartesian basis functions of AG symmetry.
There are 0 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 5 symmetry adapted cartesian basis functions of B1U symmetry.
There are 1 symmetry adapted cartesian basis functions of B2U symmetry.
There are 1 symmetry adapted cartesian basis functions of B3U symmetry.
There are 5 symmetry adapted basis functions of AG symmetry.
There are 0 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 5 symmetry adapted basis functions of B1U symmetry.
There are 1 symmetry adapted basis functions of B2U symmetry.
There are 1 symmetry adapted basis functions of B3U symmetry.
14 basis functions, 18 primitive gaussians, 14 cartesian basis functions
2 alpha electrons 2 beta electrons
nuclear repulsion energy 1.6282375641 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 14 RedAO= T EigKep= 4.79D-02 NBF= 5 0 1 1 0 5 1 1
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 0 1 1 0 5 1 1
Initial guess from the checkpoint file: "F:\Computation\Gaussian03\Examples\He_Natural_radius\He2.chk"
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 (SGG) (SGU)
Virtual (SGG) (SGG) (SGG) (SGG) (PIG) (PIG) (SGU) (SGU)
(SGU) (SGU) (PIU) (PIU)
ExpMin= 8.60D-02 ExpMax= 9.81D+01 ExpMxC= 9.81D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 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
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=881685.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -5.78473235797 A.U. after 9 cycles
NFock= 9 Conv=0.23D-08 -V/T= 1.9783
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 2 -0.080014442 0.049864072 0.000000000
2 2 0.080014442 -0.049864072 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.080014442 RMS 0.054432639
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.094280097 RMS 0.094280097
Search for a local minimum.
Step number 1 out of a maximum of 20 on scan point 4 out of 16
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1
R1 0.17850
ITU= 0
Eigenvalues --- 1000.00000
RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D+03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 3.10D-16 for atom 2.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.45664 0.09428 0.00000 0.00000 0.00000 2.45664
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
Predicted change in Energy=-4.186877D-17
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3 -DE/DX = 0.0943 !
--------------------------------------------------------------------------------
Iteration 1 RMS(Cart)= 0.13362382 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 2 0 -0.372189 0.740047 0.000000
2 2 0 0.815976 -0.000403 0.000000
---------------------------------------------------------------------
Stoichiometry He2
Framework group D*H[C*(He.He)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 2 0 0.000000 0.000000 0.700000
2 2 0 0.000000 0.000000 -0.700000
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 128.8393652 128.8393652
Standard basis: 6-311++G(d,p) (5D, 7F)
There are 5 symmetry adapted cartesian basis functions of AG symmetry.
There are 0 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 5 symmetry adapted cartesian basis functions of B1U symmetry.
There are 1 symmetry adapted cartesian basis functions of B2U symmetry.
There are 1 symmetry adapted cartesian basis functions of B3U symmetry.
There are 5 symmetry adapted basis functions of AG symmetry.
There are 0 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 5 symmetry adapted basis functions of B1U symmetry.
There are 1 symmetry adapted basis functions of B2U symmetry.
There are 1 symmetry adapted basis functions of B3U symmetry.
14 basis functions, 18 primitive gaussians, 14 cartesian basis functions
2 alpha electrons 2 beta electrons
nuclear repulsion energy 1.5119348810 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 14 RedAO= T EigKep= 5.14D-02 NBF= 5 0 1 1 0 5 1 1
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 0 1 1 0 5 1 1
Initial guess from the checkpoint file: "F:\Computation\Gaussian03\Examples\He_Natural_radius\He2.chk"
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 (SGG) (SGU)
Virtual (SGG) (SGG) (SGG) (SGG) (PIG) (PIG) (SGU) (SGU)
(SGU) (SGU) (PIU) (PIU)
ExpMin= 8.60D-02 ExpMax= 9.81D+01 ExpMxC= 9.81D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 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
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=881685.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -5.79937556213 A.U. after 8 cycles
NFock= 8 Conv=0.84D-09 -V/T= 1.9892
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 2 -0.053260640 0.033191413 0.000000000
2 2 0.053260640 -0.033191413 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.053260640 RMS 0.036232424
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.062756399 RMS 0.062756399
Search for a local minimum.
Step number 1 out of a maximum of 20 on scan point 5 out of 16
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1
R1 0.17850
ITU= 0
Eigenvalues --- 1000.00000
RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D+03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 3.32D-17 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.64562 0.06276 0.00000 0.00000 0.00000 2.64562
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
Predicted change in Energy= 0.000000D+00
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4 -DE/DX = 0.0628 !
--------------------------------------------------------------------------------
Iteration 1 RMS(Cart)= 0.13362382 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 2 0 -0.414623 0.766492 0.000000
2 2 0 0.858410 -0.026847 0.000000
---------------------------------------------------------------------
Stoichiometry He2
Framework group D*H[C*(He.He)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 2 0 0.000000 0.000000 0.750000
2 2 0 0.000000 0.000000 -0.750000
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 112.2334026 112.2334026
Standard basis: 6-311++G(d,p) (5D, 7F)
There are 5 symmetry adapted cartesian basis functions of AG symmetry.
There are 0 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 5 symmetry adapted cartesian basis functions of B1U symmetry.
There are 1 symmetry adapted cartesian basis functions of B2U symmetry.
There are 1 symmetry adapted cartesian basis functions of B3U symmetry.
There are 5 symmetry adapted basis functions of AG symmetry.
There are 0 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 5 symmetry adapted basis functions of B1U symmetry.
There are 1 symmetry adapted basis functions of B2U symmetry.
There are 1 symmetry adapted basis functions of B3U symmetry.
14 basis functions, 18 primitive gaussians, 14 cartesian basis functions
2 alpha electrons 2 beta electrons
nuclear repulsion energy 1.4111392223 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 14 RedAO= T EigKep= 5.45D-02 NBF= 5 0 1 1 0 5 1 1
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 0 1 1 0 5 1 1
Initial guess from the checkpoint file: "F:\Computation\Gaussian03\Examples\He_Natural_radius\He2.chk"
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 (SGG) (SGU)
Virtual (SGG) (SGG) (SGG) (SGG) (PIG) (PIG) (SGU) (SGU)
(SGU) (SGU) (PIU) (PIU)
ExpMin= 8.60D-02 ExpMax= 9.81D+01 ExpMxC= 9.81D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 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
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=881685.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -5.80909131715 A.U. after 8 cycles
NFock= 8 Conv=0.25D-08 -V/T= 1.9973
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
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Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 2 -0.035185065 0.021926924 0.000000000
2 2 0.035185065 -0.021926924 0.000000000
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Cartesian Forces: Max 0.035185065 RMS 0.023935879
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.041458158 RMS 0.041458158
Search for a local minimum.
Step number 1 out of a maximum of 20 on scan point 6 out of 16
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1
R1 0.17850
ITU= 0
Eigenvalues --- 1000.00000
RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D+03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 2.36D-16 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.83459 0.04146 0.00000 0.00000 0.00000 2.83459
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
Predicted change in Energy=-1.841112D-17
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5 -DE/DX = 0.0415 !
--------------------------------------------------------------------------------
Iteration 1 RMS(Cart)= 0.13362382 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
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Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 2 0 -0.457057 0.792937 0.000000
2 2 0 0.900844 -0.053292 0.000000
---------------------------------------------------------------------
Stoichiometry He2
Framework group D*H[C*(He.He)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
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Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 2 0 0.000000 0.000000 0.800000
2 2 0 0.000000 0.000000 -0.800000
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Rotational constants (GHZ): 0.0000000 98.6426390 98.6426390
Standard basis: 6-311++G(d,p) (5D, 7F)
There are 5 symmetry adapted cartesian basis functions of AG symmetry.
There are 0 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 5 symmetry adapted cartesian basis functions of B1U symmetry.
There are 1 symmetry adapted cartesian basis functions of B2U symmetry.
There are 1 symmetry adapted cartesian basis functions of B3U symmetry.
There are 5 symmetry adapted basis functions of AG symmetry.
There are 0 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 5 symmetry adapted basis functions of B1U symmetry.
There are 1 symmetry adapted basis functions of B2U symmetry.
There are 1 symmetry adapted basis functions of B3U symmetry.
14 basis functions, 18 primitive gaussians, 14 cartesian basis functions
2 alpha electrons 2 beta electrons
nuclear repulsion energy 1.3229430209 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 14 RedAO= T EigKep= 5.73D-02 NBF= 5 0 1 1 0 5 1 1