Entering Link 1 = D:\G94W\l1.exe PID= 206.
Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian 94(TM) system of programs. It is
based on the 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.
---------------------------------------------------------------
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 94, Revision E.1,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill,
B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith,
G. A. Petersson, J. A. Montgomery, K. Raghavachari,
M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman,
J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe,
C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres,
E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox,
J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart,
M. Head-Gordon, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1995.
*********************************************
Gaussian 94: x86-Win32-G94RevD.5 23-Nov-1996
23-Dec-1997
*********************************************
%chk=TWO
---------------------
#RHF/6-311G** MP2 OPT
---------------------
1/18=20,38=1/1,3;
2/9=110,12=2,17=6,18=5/2;
3/5=4,6=6,7=101,11=1,25=1,30=1/1,2,3;
4/7=1/1;
5/5=2,38=4/2;
8/6=4,10=1,23=2/1;
9/15=2,16=-3/6;
10/5=1/2;
7/12=2/1,2,3,16;
6/7=2,8=2,9=2,10=2/1;
1//3(1);
99//99;
2/9=110/2;
3/5=4,6=6,7=101,11=1,25=1,30=1/1,2,3;
4/5=5,7=1,16=2/1;
5/5=2,38=4/2;
8/6=4,10=1,23=2/1;
9/15=2,16=-3/6;
10/5=1/2;
7/12=2/1,2,3,16;
1//3(-8);
2/9=110/2;
3/5=4,6=6,7=101,11=1,25=1,30=1,39=1/1,3;
6/7=2,8=2,9=2,10=2/1;
99//99;
---
HCN
---
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
H
C 1 R2
X 2 R3 1 A3
N 2 R4 3 A4 1 D4 0
Variables:
R2 1.
R3 1.
R4 1.595
A3 90.
A4 90.
D4 180.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
------------------------ -------------------------
! Name Definition Value Derivative Info. !
-----------------------------------------------------------------------------
! R1 R(2,1) 1. estimate D2E/DX2 !
! R2 R(3,2) 1.595 estimate D2E/DX2 !
! A1 L(1,2,3) 180. estimate D2E/DX2 !
! A2 L(1,2,3) 180. estimate D2E/DX2 !
-----------------------------------------------------------------------------
Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-07
Number of steps in this run= 20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 1 .000000 .000000 .000000
2 6 .000000 .000000 1.000000
3 7 .000000 .000000 2.595000
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 H .000000
2 C 1.000000 .000000
3 N 2.595000 1.595000 .000000
Stoichiometry CHN
Framework group C*V[C*(HCN)]
Deg. of freedom 2
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 1 .000000 .000000 -1.726071
2 6 .000000 .000000 -.726071
3 7 .000000 .000000 .868929
----------------------------------------------------------
Rotational constants (GHZ): .0000000 25.5335975 25.5335975
Isotopes: H-1,C-12,N-14
Standard basis: 6-311G(d,p) (5D, 7F)
There are 22 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 9 symmetry adapted basis functions of B1 symmetry.
There are 9 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
42 basis functions 70 primitive gaussians
7 alpha electrons 7 beta electrons
nuclear repulsion energy 18.5369645102 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 1.068E-02
Projected INDO Guess.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI)
Virtual (PI) (PI) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG)
(SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI)
(PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI)
(SG) (SG) (PI) (PI) (DLTA) (DLTA)
Requested convergence on RMS density matrix=1.00E-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00E-06.
Keep R1 integrals in memory in canonical form, NReq= 939147.
SCF Done: E(RHF) = -92.6333718126 A.U. after 12 cycles
Convg = .2322E-08 -V/T = 2.0099
S**2 = .0000
Range of M.O.s used for correlation: 3 42
NBasis= 42 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35
Fully direct method.
JobTyp=1 Pass 1: I= 3 to 7.
Spin components of T(2) and E(2):
alpha-alpha T2 = .3619820693E-01 E2= -.5736365953E-01
alpha-beta T2 = .1881760351E+00 E2= -.3109384524E+00
beta-beta T2 = .3619820693E-01 E2= -.5736365953E-01
ANorm= .1122752176E+01
E2 = -.4256657715E+00 EUMP2 = -.93059037584027E+02
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 922026.
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
AX will form 1 AO Fock derivatives at one time.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
Inv2: IOpt= 1 Iter= 1 AM= 3.76E-16 Conv= 1.00E-12.
Inverted reduced A of dimension 11 with in-core refinement.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 1 .000000000 .000000000 -.073993718
2 6 .000000000 .000000000 .279327429
3 7 .000000000 .000000000 -.205333711
-------------------------------------------------------------------
Cartesian Forces: Max .279327429 RMS .118162231
Internal Forces: Max .205333711 RMS .109129514
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI)
(PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI)
(SG) (SG) (PI) (PI) (SG) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -15.69974 -11.40232 -1.07049 -.89289 -.56255
Alpha occ. eigenvalues -- -.40043 -.40043
Alpha virt. eigenvalues -- .04229 .04229 .13600 .22732 .58627
Alpha virt. eigenvalues -- .58627 .59848 .62105 .79873 .85908
Alpha virt. eigenvalues -- .85908 .87214 1.30733 1.30733 1.31566
Alpha virt. eigenvalues -- 1.51703 1.51703 1.82038 1.98070 1.98070
Alpha virt. eigenvalues -- 2.28832 2.28832 2.43091 2.61850 2.61850
Alpha virt. eigenvalues -- 2.86371 2.95791 2.95791 3.35795 3.57007
Alpha virt. eigenvalues -- 4.10354 4.10354 4.53036 24.74387 36.58077
Condensed to atoms (all electrons):
1 2 3
1 H .453974 .358202 -.016056
2 C .358202 5.055307 .564564
3 N -.016056 .564564 6.677299
Total atomic charges:
1
1 H .203880
2 C .021927
3 N -.225807
Sum of Mulliken charges= .00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H .000000
2 C .225807
3 N -.225807
Sum of Mulliken charges= .00000
Electronic spatial extent (au): = 66.8732
Charge= .0000 electrons
Dipole moment (Debye):
X= .0000 Y= .0000 Z= -3.4352 Tot= 3.4352
Quadrupole moment (Debye-Ang):
XX= -13.0984 YY= -13.0984 ZZ= -8.8608
XY= .0000 XZ= .0000 YZ= .0000
Octapole moment (Debye-Ang**2):
XXX= .0000 YYY= .0000 ZZZ= -8.4874 XYY= .0000
XXY= .0000 XXZ= -.4306 XZZ= .0000 YZZ= .0000
YYZ= -.4306 XYZ= .0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -14.0410 YYYY= -14.0410 ZZZZ= -51.9613 XXXY= .0000
XXXZ= .0000 YYYX= .0000 YYYZ= .0000 ZZZX= .0000
ZZZY= .0000 XXYY= -4.6803 XXZZ= -13.1141 YYZZ= -13.1141
XXYZ= .0000 YYXZ= .0000 ZZXY= .0000
N-N= 1.853696451020E+01 E-N=-2.532093797082E+02 KE= 9.172642590964E+01
Symmetry A1 KE= 8.662640647886E+01
Symmetry A2 KE= 9.316450382096E-31
Symmetry B1 KE= 2.550009715392E+00
Symmetry B2 KE= 2.550009715392E+00
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 A1 A2
R1 .47688
R2 .00000 .24153
A1 .00000 .00000 .16000
A2 .00000 .00000 .00000 .16000
Eigenvalues --- .16000 .16000 .24153 .47688
RFO step: Lambda=-1.24342353E-01.
Linear search not attempted -- first point.
Maximum step size ( .300) exceeded in Quadratic search.
-- Step size scaled by .522
Iteration 1 RMS(Cart)= .10891051 RMS(Int)= .00000000
Iteration 2 RMS(Cart)= .00000000 RMS(Int)= .00000000
TrRot= .000000 .000000 .000000 .000000 .000000 .000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.88973 .07399 .00000 .06426 .06426 1.95399
R2 3.01411 -.20533 .00000 -.29304 -.29304 2.72108
A1 3.14159 .00000 .00000 .00000 .00000 3.14159
A2 3.14159 .00000 .00000 .00000 .00000 3.14159
Item Value Threshold Converged?
Maximum Force .205334 .000450 NO
RMS Force .109130 .000300 NO
Maximum Displacement .173937 .001800 NO
RMS Displacement .108911 .001200 NO
Predicted change in Energy=-1.135492E-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 1 .000000 .000000 -1.697053
2 6 .000000 .000000 -.663047
3 7 .000000 .000000 .776885
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 H .000000
2 C 1.034006 .000000
3 N 2.473937 1.439932 .000000
Stoichiometry CHN
Framework group C*V[C*(HCN)]
Deg. of freedom 2
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 1 .000000 .000000 -1.680114
2 6 .000000 .000000 -.646108
3 7 .000000 .000000 .793823
----------------------------------------------------------
Rotational constants (GHZ): .0000000 30.4899252 30.4899252
Isotopes: H-1,C-12,N-14
Standard basis: 6-311G(d,p) (5D, 7F)
There are 22 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 9 symmetry adapted basis functions of B1 symmetry.
There are 9 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
42 basis functions 70 primitive gaussians
7 alpha electrons 7 beta electrons
nuclear repulsion energy 20.0030179961 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 8.394E-03
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI)
(PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI)
(SG) (SG) (PI) (PI) (SG) (SG) (SG)
Requested convergence on RMS density matrix=1.00E-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00E-06.
Keep R1 integrals in memory in canonical form, NReq= 939147.
SCF Done: E(RHF) = -92.7466737821 A.U. after 10 cycles
Convg = .8956E-08 -V/T = 2.0100
S**2 = .0000
Range of M.O.s used for correlation: 3 42
NBasis= 42 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35
Fully direct method.
JobTyp=1 Pass 1: I= 3 to 7.
Spin components of T(2) and E(2):
alpha-alpha T2 = .2613602529E-01 E2= -.4977962115E-01
alpha-beta T2 = .1407286719E+00 E2= -.2770482527E+00
beta-beta T2 = .2613602529E-01 E2= -.4977962115E-01
ANorm= .1092245724E+01
E2 = -.3766074950E+00 EUMP2 = -.93123281277125E+02
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 922026.
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
AX will form 1 AO Fock derivatives at one time.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
Inv2: IOpt= 1 Iter= 1 AM= 4.13E-16 Conv= 1.00E-12.
Inverted reduced A of dimension 11 with in-core refinement.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 1 .000000000 .000000000 -.036580552
2 6 .000000000 .000000000 .246348290
3 7 .000000000 .000000000 -.209767738
-------------------------------------------------------------------
Cartesian Forces: Max .246348290 RMS .108539865
Internal Forces: Max .209767738 RMS .106466709
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 2 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using information from points 1 2
Trust test= 5.66E+00 RLast= 3.00E-01 DXMaxT set to 4.24E-01
The second derivative matrix:
R1 R2 A1 A2
R1 1.70238
R2 .24565 .03874
A1 .00000 .00000 .16000
A2 .00000 .00000 .00000 .16000
Maximum step size ( .424) exceeded in linear search.
-- Step size scaled by .181
-- Skip Quadratic or steepest descent search.
Quartic linear search produced a step of 1.41421.
Steepest descent instead of Quadratic search.
Iteration 1 RMS(Cart)= .19505984 RMS(Int)= .00000000
Iteration 2 RMS(Cart)= .00000000 RMS(Int)= .00000000
TrRot= .000000 .000000 .000000 .000000 .000000 .000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.95399 .03658 .09088 -.14775 -.05687 1.89712
R2 2.72108 -.20977 -.41442 -.03240 -.44682 2.27426
A1 3.14159 .00000 .00000 .00000 .00000 3.14159
A2 3.14159 .00000 .00000 .00000 .00000 3.14159
Item Value Threshold Converged?
Maximum Force .209768 .000450 NO
RMS Force .106467 .000300 NO
Maximum Displacement .316835 .001800 NO
RMS Displacement .195060 .001200 NO
Predicted change in Energy=-1.286200E-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 1 .000000 .000000 -1.581236
2 6 .000000 .000000 -.577325
3 7 .000000 .000000 .626162
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 H .000000
2 C 1.003912 .000000
3 N 2.207398 1.203486 .000000
Stoichiometry CHN
Framework group C*V[C*(HCN)]
Deg. of freedom 2
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 1 .000000 .000000 -1.533947
2 6 .000000 .000000 -.530035
3 7 .000000 .000000 .673451
----------------------------------------------------------
Rotational constants (GHZ): .0000000 42.0883804 42.0883804
Isotopes: H-1,C-12,N-14
Standard basis: 6-311G(d,p) (5D, 7F)
There are 22 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 9 symmetry adapted basis functions of B1 symmetry.
There are 9 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
42 basis functions 70 primitive gaussians
7 alpha electrons 7 beta electrons
nuclear repulsion energy 23.3083465967 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 4.715E-03
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI)
(PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI)
(SG) (SG) (PI) (PI) (SG) (SG) (SG)
Requested convergence on RMS density matrix=1.00E-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00E-06.
Keep R1 integrals in memory in canonical form, NReq= 939147.
SCF Done: E(RHF) = -92.8830617291 A.U. after 10 cycles
Convg = .6020E-08 -V/T = 2.0031
S**2 = .0000
Range of M.O.s used for correlation: 3 42
NBasis= 42 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35
Fully direct method.
JobTyp=1 Pass 1: I= 3 to 7.
Spin components of T(2) and E(2):
alpha-alpha T2 = .1574777352E-01 E2= -.4002244314E-01
alpha-beta T2 = .8951762460E-01 E2= -.2317046578E+00
beta-beta T2 = .1574777352E-01 E2= -.4002244314E-01
ANorm= .1058779095E+01
E2 = -.3117495441E+00 EUMP2 = -.93194811273187E+02
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 922026.
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
AX will form 1 AO Fock derivatives at one time.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
Inv2: IOpt= 1 Iter= 1 AM= 1.98E-16 Conv= 1.00E-12.
Inverted reduced A of dimension 10 with in-core refinement.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 1 .000000000 .000000000 -.060452695
2 6 .000000000 .000000000 .122099863
3 7 .000000000 .000000000 -.061647168
-------------------------------------------------------------------
Cartesian Forces: Max .122099863 RMS .049847855
Internal Forces: Max .061647168 RMS .043170886
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 3 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using information from points 2 3
The second derivative matrix:
R1 R2 A1 A2
R1 .05193
R2 .04682 .32554
A1 .00000 .00000 .16000
A2 .00000 .00000 .00000 .16000
Eigenvalues --- .04414 .16000 .16000 .33333
RFO step: Lambda=-4.97592832E-02.
Quartic linear search produced a step of .12863.
Maximum step size ( .424) exceeded in Quadratic search.
-- Step size scaled by .583
Iteration 1 RMS(Cart)= .14947127 RMS(Int)= .00000000
Iteration 2 RMS(Cart)= .00000000 RMS(Int)= .00000000
TrRot= .000000 .000000 .000000 .000000 .000000 .000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.89712 .06045 -.00732 .41915 .41183 2.30895
R2 2.27426 -.06165 -.05747 -.06570 -.12317 2.15109
A1 3.14159 .00000 .00000 .00000 .00000 3.14159
A2 3.14159 .00000 .00000 .00000 .00000 3.14159
Item Value Threshold Converged?
Maximum Force .061647 .000450 NO
RMS Force .043171 .000300 NO
Maximum Displacement .233496 .001800 NO
RMS Displacement .149471 .001200 NO
Predicted change in Energy=-4.498448E-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 1 .000000 .000000 -1.657508
2 6 .000000 .000000 -.435664
3 7 .000000 .000000 .702641
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 H .000000
2 C 1.221843 .000000
3 N 2.360149 1.138306 .000000
Stoichiometry CHN
Framework group C*V[C*(HCN)]
Deg. of freedom 2
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 1 .000000 .000000 -1.703722
2 6 .000000 .000000 -.481878
3 7 .000000 .000000 .656427
----------------------------------------------------------
Rotational constants (GHZ): .0000000 43.4185538 43.4185538
Isotopes: H-1,C-12,N-14
Standard basis: 6-311G(d,p) (5D, 7F)
There are 22 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 9 symmetry adapted basis functions of B1 symmetry.
There are 9 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
42 basis functions 70 primitive gaussians
7 alpha electrons 7 beta electrons
nuclear repulsion energy 23.6931011156 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 4.620E-03
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI)
(SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI)
(SG) (SG) (PI) (PI) (SG) (SG) (SG)
Requested convergence on RMS density matrix=1.00E-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00E-06.
Keep R1 integrals in memory in canonical form, NReq= 939147.
SCF Done: E(RHF) = -92.8837205036 A.U. after 10 cycles
Convg = .6376E-08 -V/T = 2.0028
S**2 = .0000
Range of M.O.s used for correlation: 3 42
NBasis= 42 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35
Fully direct method.
JobTyp=1 Pass 1: I= 3 to 7.
Spin components of T(2) and E(2):
alpha-alpha T2 = .1409856483E-01 E2= -.3814066825E-01
alpha-beta T2 = .8276242218E-01 E2= -.2242782219E+00
beta-beta T2 = .1409856483E-01 E2= -.3814066825E-01
ANorm= .1054020660E+01
E2 = -.3005595584E+00 EUMP2 = -.93184280062043E+02
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 922026.
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
AX will form 1 AO Fock derivatives at one time.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
Inv2: IOpt= 1 Iter= 1 AM= 2.93E-16 Conv= 1.00E-12.
Inverted reduced A of dimension 10 with in-core refinement.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 1 .000000000 .000000000 .081040625
2 6 .000000000 .000000000 -.159511104
3 7 .000000000 .000000000 .078470479
-------------------------------------------------------------------
Cartesian Forces: Max .159511104 RMS .065122953
Internal Forces: Max .081040625 RMS .056403012
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 4 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using information from points 2 4 3
Trust test=-2.34E+00 RLast= 4.30E-01 DXMaxT set to 2.12E-01
The second derivative matrix:
R1 R2 A1 A2
R1 .28988
R2 -.17953 .53731
A1 .00000 .00000 .16000
A2 .00000 .00000 .00000 .16000
Eigenvalues --- .16000 .16000 .19557 .63162
RFO step: Lambda=-3.54155440E-04.
Quartic linear search produced a step of -.66502.
Iteration 1 RMS(Cart)= .11348295 RMS(Int)= .00000000
Iteration 2 RMS(Cart)= .00000000 RMS(Int)= .00000000
TrRot= .000000 .000000 .000000 .000000 .000000 .000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.30895 -.08104 -.27388 -.02726 -.30114 2.00781
R2 2.15109 .07847 .08191 -.02755 .05436 2.20545
A1 3.14159 .00000 .00000 .00000 .00000 3.14159
A2 3.14159 .00000 .00000 .00000 .00000 3.14159
Item Value Threshold Converged?
Maximum Force .081041 .000450 NO
RMS Force .056403 .000300 NO
Maximum Displacement .182640 .001800 NO
RMS Displacement .113483 .001200 NO
Predicted change in Energy=-6.345481E-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 1 .000000 .000000 -1.607073
2 6 .000000 .000000 -.544586
3 7 .000000 .000000 .622486
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 H .000000
2 C 1.062487 .000000
3 N 2.229559 1.167073 .000000
Stoichiometry CHN
Framework group C*V[C*(HCN)]
Deg. of freedom 2
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 1 .000000 .000000 -1.570131
2 6 .000000 .000000 -.507644
3 7 .000000 .000000 .659428
----------------------------------------------------------
Rotational constants (GHZ): .0000000 43.6570001 43.6570001
Isotopes: H-1,C-12,N-14
Standard basis: 6-311G(d,p) (5D, 7F)
There are 22 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 9 symmetry adapted basis functions of B1 symmetry.
There are 9 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
42 basis functions 70 primitive gaussians
7 alpha electrons 7 beta electrons
nuclear repulsion energy 23.6935101197 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 4.543E-03
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI)
(PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI)
(SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI)
(SG) (SG) (PI) (PI) (SG) (SG) (SG)
Requested convergence on RMS density matrix=1.00E-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00E-06.
Keep R1 integrals in memory in canonical form, NReq= 939147.
SCF Done: E(RHF) = -92.8957321729 A.U. after 10 cycles
Convg = .3648E-08 -V/T = 2.0024
S**2 = .0000
Range of M.O.s used for correlation: 3 42
NBasis= 42 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35
Fully direct method.
JobTyp=1 Pass 1: I= 3 to 7.
Spin components of T(2) and E(2):
alpha-alpha T2 = .1471378963E-01 E2= -.3888849996E-01
alpha-beta T2 = .8460557381E-01 E2= -.2266576605E+00
beta-beta T2 = .1471378963E-01 E2= -.3888849996E-01
ANorm= .1055477690E+01
E2 = -.3044346604E+00 EUMP2 = -.93200166833286E+02
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 922026.
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
AX will form 1 AO Fock derivatives at one time.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
Inv2: IOpt= 1 Iter= 1 AM= 4.15E-16 Conv= 1.00E-12.
Inverted reduced A of dimension 10 with in-core refinement.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 1 .000000000 .000000000 -.003604994
2 6 .000000000 .000000000 -.003559074
3 7 .000000000 .000000000 .007164068
-------------------------------------------------------------------
Cartesian Forces: Max .007164068 RMS .002924739
Internal Forces: Max .007164068 RMS .004009983
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 5 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using information from points 2 4 3 5
Trust test= 8.44E-01 RLast= 1.30E-01 DXMaxT set to 3.00E-01
The second derivative matrix:
R1 R2 A1 A2
R1 .36438
R2 -.23998 .61395
A1 .00000 .00000 .16000
A2 .00000 .00000 .00000 .16000
Eigenvalues --- .16000 .16000 .21868 .75966
RFO step: Lambda=-2.33663647E-04.
Quartic linear search produced a step of -.00882.
Iteration 1 RMS(Cart)= .01573721 RMS(Int)= .00000000
Iteration 2 RMS(Cart)= .00000000 RMS(Int)= .00000000
TrRot= .000000 .000000 .000000 .000000 .000000 .000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.00781 .00360 -.00098 .02456 .02358 2.03139
R2 2.20545 .00716 .00061 .02029 .02090 2.22635
A1 3.14159 .00000 .00000 .00000 .00000 3.14159
A2 3.14159 .00000 .00000 .00000 .00000 3.14159
Item Value Threshold Converged?
Maximum Force .007164 .000450 NO
RMS Force .004010 .000300 NO
Maximum Displacement .022689 .001800 NO
RMS Displacement .015737 .001200 NO
Predicted change in Energy=-1.171452E-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 1 .000000 .000000 -1.582138
2 6 .000000 .000000 -.507171
3 7 .000000 .000000 .670962
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 H .000000
2 C 1.074966 .000000
3 N 2.253100 1.178133 .000000
Stoichiometry CHN
Framework group C*V[C*(HCN)]
Deg. of freedom 2
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 1 .000000 .000000 -1.587250
2 6 .000000 .000000 -.512283
3 7 .000000 .000000 .665850
----------------------------------------------------------
Rotational constants (GHZ): .0000000 42.8121326 42.8121326
Isotopes: H-1,C-12,N-14
Standard basis: 6-311G(d,p) (5D, 7F)
There are 22 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 9 symmetry adapted basis functions of B1 symmetry.
There are 9 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
42 basis functions 70 primitive gaussians
7 alpha electrons 7 beta electrons
nuclear repulsion energy 23.4626727414 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 4.708E-03
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI)
(SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI)
(SG) (SG) (PI) (PI) (SG) (SG) (SG)
Requested convergence on RMS density matrix=1.00E-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00E-06.
Keep R1 integrals in memory in canonical form, NReq= 939147.
SCF Done: E(RHF) = -92.8930907940 A.U. after 9 cycles
Convg = .4193E-08 -V/T = 2.0032
S**2 = .0000
Range of M.O.s used for correlation: 3 42
NBasis= 42 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35
Fully direct method.
JobTyp=1 Pass 1: I= 3 to 7.
Spin components of T(2) and E(2):
alpha-alpha T2 = .1504624210E-01 E2= -.3924391098E-01
alpha-beta T2 = .8639914829E-01 E2= -.2284799659E+00
beta-beta T2 = .1504624210E-01 E2= -.3924391098E-01
ANorm= .1056641676E+01
E2 = -.3069677878E+00 EUMP2 = -.93200058581778E+02
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 922026.
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
AX will form 1 AO Fock derivatives at one time.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
Inv2: IOpt= 1 Iter= 1 AM= 2.50E-16 Conv= 1.00E-12.
Inverted reduced A of dimension 10 with in-core refinement.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 1 .000000000 .000000000 .005755445
2 6 .000000000 .000000000 .008924264
3 7 .000000000 .000000000 -.014679709
-------------------------------------------------------------------
Cartesian Forces: Max .014679709 RMS .006039329
Internal Forces: Max .014679709 RMS .007883828
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 6 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using information from points 2 4 3 6 5
Trust test=-9.24E-01 RLast= 3.15E-02 DXMaxT set to 1.50E-01
The second derivative matrix:
R1 R2 A1 A2
R1 .43915
R2 -.04766 1.09886
A1 .00000 .00000 .16000
A2 .00000 .00000 .00000 .16000
Eigenvalues --- .16000 .16000 .43572 1.10229
RFO step: Lambda=-2.95517982E-07.
Quartic linear search produced a step of -.66204.
Iteration 1 RMS(Cart)= .01028078 RMS(Int)= .00000000
Iteration 2 RMS(Cart)= .00000000 RMS(Int)= .00000000
TrRot= .000000 .000000 .000000 .000000 .000000 .000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03139 -.00576 -.01561 .00066 -.01495 2.01644
R2 2.22635 -.01468 -.01384 -.00028 -.01412 2.21223
A1 3.14159 .00000 .00000 .00000 .00000 3.14159
A2 3.14159 .00000 .00000 .00000 .00000 3.14159
Item Value Threshold Converged?
Maximum Force .014680 .000450 NO
RMS Force .007884 .000300 NO
Maximum Displacement .014676 .001800 NO
RMS Displacement .010281 .001200 NO
Predicted change in Energy=-4.032967E-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 1 .000000 .000000 -1.579483
2 6 .000000 .000000 -.512431
3 7 .000000 .000000 .658231
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 H .000000
2 C 1.067053 .000000
3 N 2.237714 1.170661 .000000
Stoichiometry CHN
Framework group C*V[C*(HCN)]
Deg. of freedom 2
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 1 .000000 .000000 -1.576165
2 6 .000000 .000000 -.509113
3 7 .000000 .000000 .661549
----------------------------------------------------------
Rotational constants (GHZ): .0000000 43.3738205 43.3738205
Isotopes: H-1,C-12,N-14
Standard basis: 6-311G(d,p) (5D, 7F)
There are 22 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 9 symmetry adapted basis functions of B1 symmetry.
There are 9 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
42 basis functions 70 primitive gaussians
7 alpha electrons 7 beta electrons
nuclear repulsion energy 23.6162890263 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 4.598E-03
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI)
(SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI)
(SG) (SG) (PI) (PI) (SG) (SG) (SG)
Requested convergence on RMS density matrix=1.00E-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00E-06.
Keep R1 integrals in memory in canonical form, NReq= 939147.
SCF Done: E(RHF) = -92.8949493963 A.U. after 9 cycles
Convg = .2614E-08 -V/T = 2.0027
S**2 = .0000
Range of M.O.s used for correlation: 3 42
NBasis= 42 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35
Fully direct method.
JobTyp=1 Pass 1: I= 3 to 7.
Spin components of T(2) and E(2):
alpha-alpha T2 = .1482097274E-01 E2= -.3900315370E-01
alpha-beta T2 = .8518822476E-01 E2= -.2272508483E+00
beta-beta T2 = .1482097274E-01 E2= -.3900315370E-01
ANorm= .1055855184E+01
E2 = -.3052571557E+00 EUMP2 = -.93200206552040E+02
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 922026.
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
AX will form 1 AO Fock derivatives at one time.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
Inv2: IOpt= 1 Iter= 1 AM= 3.07E-16 Conv= 1.00E-12.
Inverted reduced A of dimension 10 with in-core refinement.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 1 .000000000 .000000000 -.000087698
2 6 .000000000 .000000000 .000186086
3 7 .000000000 .000000000 -.000098388
-------------------------------------------------------------------
Cartesian Forces: Max .000186086 RMS .000076011
Internal Forces: Max .000098388 RMS .000065900
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 7 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using information from points 4 3 5 6 7
Trust test= 3.67E+00 RLast= 2.06E-02 DXMaxT set to 1.50E-01
The second derivative matrix:
R1 R2 A1 A2
R1 .42915
R2 -.04070 1.07580
A1 .00000 .00000 .16000
A2 .00000 .00000 .00000 .16000
Eigenvalues --- .16000 .16000 .42660 1.07836
RFO step: Lambda=-2.54859538E-08.
Quartic linear search produced a step of .00026.
Iteration 1 RMS(Cart)= .00006974 RMS(Int)= .00000000
Iteration 2 RMS(Cart)= .00000000 RMS(Int)= .00000000
TrRot= .000000 .000000 .000000 .000000 .000000 .000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.01644 .00009 .00000 .00020 .00020 2.01663
R2 2.21223 -.00010 .00000 -.00008 -.00008 2.21215
A1 3.14159 .00000 .00000 .00000 .00000 3.14159
A2 3.14159 .00000 .00000 .00000 .00000 3.14159
Item Value Threshold Converged?
Maximum Force .000098 .000450 YES
RMS Force .000066 .000300 YES
Maximum Displacement .000103 .001800 YES
RMS Displacement .000070 .001200 YES
Predicted change in Energy=-1.275276E-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
------------------------ -------------------------
! Name Definition Value Derivative Info. !
-----------------------------------------------------------------------------
! R1 R(2,1) 1.0671 -DE/DX = 0.0001 !
! R2 R(3,2) 1.1707 -DE/DX = -0.0001 !
! A1 L(1,2,3) 180. -DE/DX = 0. !
! A2 L(1,2,3) 180. -DE/DX = 0. !
-----------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 1 .000000 .000000 -1.576165
2 6 .000000 .000000 -.509113
3 7 .000000 .000000 .661549
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 H .000000
2 C 1.067053 .000000
3 N 2.237714 1.170661 .000000
Stoichiometry CHN
Framework group C*V[C*(HCN)]
Deg. of freedom 2
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 1 .000000 .000000 -1.576165
2 6 .000000 .000000 -.509113
3 7 .000000 .000000 .661549
----------------------------------------------------------
Rotational constants (GHZ): .0000000 43.3738205 43.3738205
Isotopes: H-1,C-12,N-14
Standard basis: 6-311G(d,p) (5D, 7F)
There are 22 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 9 symmetry adapted basis functions of B1 symmetry.
There are 9 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
42 basis functions 70 primitive gaussians
7 alpha electrons 7 beta electrons
nuclear repulsion energy 23.6162890263 Hartrees.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI)
(SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI)
(SG) (SG) (PI) (PI) (SG) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -15.60284 -11.29561 -1.22895 -.81252 -.58084
Alpha occ. eigenvalues -- -.48967 -.48967
Alpha virt. eigenvalues -- .14926 .17379 .17379 .29836 .57552
Alpha virt. eigenvalues -- .57552 .59180 .74510 .78414 .89817
Alpha virt. eigenvalues -- .89817 1.15956 1.37239 1.39132 1.39132
Alpha virt. eigenvalues -- 1.50096 1.50096 2.06810 2.06810 2.15064
Alpha virt. eigenvalues -- 2.38193 2.38193 2.72920 2.92582 2.92582
Alpha virt. eigenvalues -- 3.09329 3.15744 3.15744 3.39683 3.65490
Alpha virt. eigenvalues -- 4.29223 4.29223 4.92682 25.39559 37.12973
Condensed to atoms (all electrons):
1 2 3
1 H .439812 .386898 -.032177
2 C .386898 4.608154 .921545
3 N -.032177 .921545 6.399501
Total atomic charges:
1
1 H .205467
2 C .083403
3 N -.288870
Sum of Mulliken charges= .00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H .000000
2 C .288870
3 N -.288870
Sum of Mulliken charges= .00000
Electronic spatial extent (au): = 50.1418
Charge= .0000 electrons
Dipole moment (Debye):
X= .0000 Y= .0000 Z= -3.2441 Tot= 3.2441
Quadrupole moment (Debye-Ang):
XX= -11.8650 YY= -11.8650 ZZ= -9.5955
XY= .0000 XZ= .0000 YZ= .0000
Octapole moment (Debye-Ang**2):
XXX= .0000 YYY= .0000 ZZZ= -7.9464 XYY= .0000
XXY= .0000 XXZ= -.2702 XZZ= .0000 YZZ= .0000
YYZ= -.2702 XYZ= .0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -11.5911 YYYY= -11.5911 ZZZZ= -35.1119 XXXY= .0000
XXXZ= .0000 YYYX= .0000 YYYZ= .0000 ZZZX= .0000
ZZZY= .0000 XXYY= -3.8637 XXZZ= -9.0699 YYZZ= -9.0699
XXYZ= .0000 YYXZ= .0000 ZZXY= .0000
N-N= 2.361628902635E+01 E-N=-2.646684900221E+02 KE= 9.264624411814E+01
Symmetry A1 KE= 8.728693090945E+01
Symmetry A2 KE= 2.748306406213E-31
Symmetry B1 KE= 2.679656604347E+00
Symmetry B2 KE= 2.679656604347E+00
Determination of dummy atom variables in z-matrix conversion failed.
NNew= 1.13341258E+00 NOld= 1.18443814E+00 Diff= 5.10E-02
1|1|GINC-UNK|FOpt|RMP2-FC|6-311G(d,p)|C1H1N1|PCUSER|23-Dec-1997|0||#RH
F/6-311G** MP2 OPT||HCN||0,1|H,0.,0.,-1.5761652743|C,0.,0.,-0.50911260
46|N,0.,0.,0.6615487003||Version=x86-Win32-G94RevD.5|State=1-SG|HF=-92
.8949494|MP2=-93.2002066|RMSD=2.614e-009|RMSF=7.601e-005|Dipole=0.,0.,
-1.1373748|PG=C*V [C*(H1C1N1)]||@
IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM
BUT THEY COME WITH THE TOMATO.
Job cpu time: 0 days 0 hours 8 minutes 3.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 94