[molpro-user] Symmetry breaking during optimization
Andreas Koehn
andreas.koehn at uni-mainz.de
Wed Jul 26 15:02:37 BST 2006
Dear all,
I am trying to run geometry optimizations on a C2v-symmetric molecule
(input see attachment). In the second coordinate update the symmetry
gets broken (I observe from the output that the diagonal approximations
to the Hessian do not show the correct symmetry). The program stops with
the error message:
Attempt to include non-existent symmetry X
Because of noorient option, program will
not align to your requested symmetry elements
Try again with different symmetry request
This error can also happen in geometry optimizations that specify
symmetry-breaking internal coordinates in terms of active variables
User-specified symmetry elements: X,Y
Symmetry elements: Y
? Error
? Symmetry error
? The problem occurs in zmatrix.f:zmat_evaluate
The full output is attached as well.
Does anybody know how to avoid that?
Regards,
Andreas Koehn
*********************************************************************
dr. andreas koehn
institut fuer physikalische chemie tel. +49 6131 3922706
universitaet mainz fax. +49 6131 3923895
55099 mainz mail andreas.koehn at uni-mainz.de
*********************************************************************
-------------- next part --------------
***,dmabn
memory,2000000,w
basis={
!
! Literature Citation
!Elements References
!-------- ----------
! H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
!Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
! Pople, J. Chem. Phys. 62, 2921 (1975).
!Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
! D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
!K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
! 109, 1223 (1998)
!**
! Note: He and Ne are unpublished basis sets taken from the Gaussian
! program
!
! POLARIZATION AND/OR DIFFUSE FUNCTIONS
!Elements References
!-------- ----------
!Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973).
!Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J.
! DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982).
!K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
! 109, 1223 (1998)
!**
! Note: He and Ne are unpublished basis sets taken from Gaussian.
!
! HYDROGEN (4s) -> [2s]
s,H ,0.187311370E+02,0.282539370E+01,0.640121700E+00,0.161277800E+00
c,1.3, 0.334946000E-01, 0.234726950E+00, 0.813757330E+00
c,4.4, 0.100000000E+01
!
! CARBON (10s,4p) -> [3s,2p]
s,C ,0.304752490E+04,0.457369510E+03,0.103948690E+03,0.292101550E+02,0.928666300E+01,0.316392700E+01,0.786827240E+01,0.188128850E+01,0.544249300E+00,0.168714400E+00
c,1.6, 0.183470000E-02, 0.140373000E-01, 0.688426000E-01, 0.232184400E+00, 0.467941300E+00, 0.362312000E+00
c,7.9,-0.119332400E+00,-0.160854200E+00, 0.114345640E+01
c,10.10, 0.100000000E+01
p,C ,0.786827240E+01,0.188128850E+01,0.544249300E+00,0.168714400E+00
c,1.3, 0.689991000E-01, 0.316424000E+00, 0.744308300E+00
c,4.4, 0.100000000E+01
d,C ,0.800000000E+00
c,1.1, 0.100000000E+01
!
! NITROGEN (10s,4p) -> [3s,2p]
! NITROGEN (1d)
s,N ,0.417351100E+04,0.627457900E+03,0.142902100E+03,0.402343300E+02,0.128202100E+02,0.439043700E+01,0.116263580E+02,0.271628000E+01,0.772218000E+00,0.212031300E+00
c,1.6, 0.183480000E-02, 0.139950000E-01, 0.685870000E-01, 0.232241000E+00, 0.469070000E+00, 0.360455000E+00
c,7.9,-0.114961000E+00,-0.169118000E+00, 0.114585200E+01
c,10.10, 0.100000000E+01
p,N ,0.116263580E+02,0.271628000E+01,0.772218000E+00,0.212031300E+00
c,1.3, 0.675800000E-01, 0.323907000E+00, 0.740895000E+00
c,4.4, 0.100000000E+01
d,N ,0.800000000E+00
c,1.1, 0.100000000E+01
}
geometry={mass
angstrom
N, 0 , 0.000000, 0.000000, -1.640781;
N, 0 , 0.000000, 0.000000, 5.252313;
C, 0 , 0.000000, 0.000000, -0.165563;
C, 0 , 1.224830, 0.000000, 0.529362;
C, 0 , -1.224830, 0.000000, 0.529362;
C, 0 , 1.228080, 0.000000, 1.907387;
C, 0 , -1.228080, 0.000000, 1.907387;
C, 0 , 0.000000, 0.000000, 2.656117;
C, 0 , 0.000000, 0.000000, 4.058947;
C, 0 , 1.246752, 0.000000, -2.363936;
C, 0 , -1.246752, 0.000000, -2.363936;
H, 0 , 2.177795, 0.000000, 0.007377;
H, 0 , -2.177795, 0.000000, 0.007377;
H, 0 , 2.172659, 0.000000, 2.444137;
H, 0 , -2.172659, 0.000000, 2.444137;
H, 0 , 1.831083, -0.886573, -2.087480;
H, 0 , 1.831083, 0.886573, -2.087480;
H, 0 , -1.831083, -0.886573, -2.087480;
H, 0 , -1.831083, 0.886573, -2.087480;
H, 0 , 1.053109, 0.000000, -3.434343;
H, 0 , -1.053109, 0.000000, -3.434343;
}
rhf;wf,78,1,0;occ,20,12,5,2;
orbprint,2,0;
put,xyz,geometry.latest
optg
-------------- next part --------------
Primary working directories: /scrcluster/andreas
Secondary working directories: /scrcluster/andreas
CPU=P4 3000.211:3000.211:3000.211:3000.211 MHz
mxmblk= 64 mxmbln= 64 ncache= 16384 mindgm= 8 mindgv= 24 mindgc= 3 mindgl= 4 mindgr= 1 noblas=0 nroll=2 minvec=7
default implementation of scratch files=df
***,dmabn
memory,2000000,w
basis={
!
! Literature Citation
!Elements References
!-------- ----------
! H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
!Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
! Pople, J. Chem. Phys. 62, 2921 (1975).
!Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
! D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
!K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
! 109, 1223 (1998)
!**
! Note: He and Ne are unpublished basis sets taken from the Gaussian
! program
!
! POLARIZATION AND/OR DIFFUSE FUNCTIONS
!Elements References
!-------- ----------
!Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973).
!Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J.
! DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982).
!K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
! 109, 1223 (1998)
!**
! Note: He and Ne are unpublished basis sets taken from Gaussian.
!
! HYDROGEN (4s) -> [2s]
s,H ,0.187311370E+02,0.282539370E+01,0.640121700E+00,0.161277800E+00
c,1.3, 0.334946000E-01, 0.234726950E+00, 0.813757330E+00
c,4.4, 0.100000000E+01
!
! CARBON (10s,4p) -> [3s,2p]
s,C ,0.304752490E+04,0.457369510E+03,0.103948690E+03,0.292101550E+02,0.928666300E+01,0.316392700E+01,0.786827240E+01,0.188128850E+01,0.544249300E+00,0.168714400E+00
c,1.6, 0.183470000E-02, 0.140373000E-01, 0.688426000E-01, 0.232184400E+00, 0.467941300E+00, 0.362312000E+00
c,7.9,-0.119332400E+00,-0.160854200E+00, 0.114345640E+01
c,10.10, 0.100000000E+01
p,C ,0.786827240E+01,0.188128850E+01,0.544249300E+00,0.168714400E+00
c,1.3, 0.689991000E-01, 0.316424000E+00, 0.744308300E+00
c,4.4, 0.100000000E+01
d,C ,0.800000000E+00
c,1.1, 0.100000000E+01
!
! NITROGEN (10s,4p) -> [3s,2p]
! NITROGEN (1d)
s,N ,0.417351100E+04,0.627457900E+03,0.142902100E+03,0.402343300E+02,0.128202100E+02,0.439043700E+01,0.116263580E+02,0.271628000E+01,0.772218000E+00,0.212031300E+00
c,1.6, 0.183480000E-02, 0.139950000E-01, 0.685870000E-01, 0.232241000E+00, 0.469070000E+00, 0.360455000E+00
c,7.9,-0.114961000E+00,-0.169118000E+00, 0.114585200E+01
c,10.10, 0.100000000E+01
p,N ,0.116263580E+02,0.271628000E+01,0.772218000E+00,0.212031300E+00
c,1.3, 0.675800000E-01, 0.323907000E+00, 0.740895000E+00
c,4.4, 0.100000000E+01
d,N ,0.800000000E+00
c,1.1, 0.100000000E+01
}
geometry={mass
angstrom
N, 0 , 0.000000, 0.000000, -1.640781;
N, 0 , 0.000000, 0.000000, 5.252313;
C, 0 , 0.000000, 0.000000, -0.165563;
C, 0 , 1.224830, 0.000000, 0.529362;
C, 0 , -1.224830, 0.000000, 0.529362;
C, 0 , 1.228080, 0.000000, 1.907387;
C, 0 , -1.228080, 0.000000, 1.907387;
C, 0 , 0.000000, 0.000000, 2.656117;
C, 0 , 0.000000, 0.000000, 4.058947;
C, 0 , 1.246752, 0.000000, -2.363936;
C, 0 , -1.246752, 0.000000, -2.363936;
H, 0 , 2.177795, 0.000000, 0.007377;
H, 0 , -2.177795, 0.000000, 0.007377;
H, 0 , 2.172659, 0.000000, 2.444137;
H, 0 , -2.172659, 0.000000, 2.444137;
H, 0 , 1.831083, -0.886573, -2.087480;
H, 0 , 1.831083, 0.886573, -2.087480;
H, 0 , -1.831083, -0.886573, -2.087480;
H, 0 , -1.831083, 0.886573, -2.087480;
H, 0 , 1.053109, 0.000000, -3.434343;
H, 0 , -1.053109, 0.000000, -3.434343;
}
rhf;wf,78,1,0;occ,20,12,5,2;
orbprint,2,0;
put,xyz,geometry.latest
optg
Variables initialized (516), CPU time= 0.00 sec
Commands initialized (293), CPU time= 0.01 sec, 434 directives.
Default parameters read. Elapsed time= 0.04 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2004
Version 2006.1 linked 6 Jun 2006 16:19:45
**********************************************************************************************************************************
LABEL * dmabn
Linux-2.6.14.3-smp/TCC01(x86_64) 64 bit version (ifort9.0/mkl_em64t) DATE: 26-Jul-06 TIME: 15:55:38
**********************************************************************************************************************************
Patch level: 1
**********************************************************************************************************************************
Variable memory set to 2000000 words, buffer space 230000 words
Recomputing integrals since basis changed
Using spherical harmonics
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Asymmetric top, Order of principal axis = 2
Symmetry elements: X,Y
Rotational constants: 0.5662600 0.4888773 3.4238269 GHz
Point group C2v
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 N 7.00 0.000000000 0.000000000 -4.659587060
2 N 7.00 0.000000000 0.000000000 8.366471814
3 C 6.00 0.000000000 0.000000000 -1.871829266
4 C 6.00 2.314593083 0.000000000 -0.558611434
5 C 6.00 -2.314593083 0.000000000 -0.558611434
6 C 6.00 2.320734692 0.000000000 2.045478222
7 C 6.00 -2.320734692 0.000000000 2.045478222
8 C 6.00 0.000000000 0.000000000 3.460372761
9 C 6.00 0.000000000 0.000000000 6.111337070
10 C 6.00 2.356019656 0.000000000 -6.026151857
11 C 6.00 -2.356019656 0.000000000 -6.026151857
12 H 1.00 4.115435809 0.000000000 -1.545020054
13 H 1.00 -4.115435809 0.000000000 -1.545020054
14 H 1.00 4.105730177 0.000000000 3.059788646
15 H 1.00 -4.105730177 0.000000000 3.059788646
16 H 1.00 3.460245132 -1.675380039 -5.503725769
17 H 1.00 3.460245132 1.675380039 -5.503725769
18 H 1.00 -3.460245132 -1.675380039 -5.503725769
19 H 1.00 -3.460245132 1.675380039 -5.503725769
20 H 1.00 1.990087446 0.000000000 -8.048927783
21 H 1.00 -1.990087446 0.000000000 -8.048927783
Bond lengths in Bohr (Angstrom)
1- 3 2.787757793 1-10 2.723660765 1-11 2.723660765 2- 9 2.255134744 3- 4 2.661180605
(1.475218000) (1.441299311) (1.441299311) (1.193366000) (1.408236232)
3- 5 2.661180605 4- 6 2.604096898 4-12 2.053298929 5- 7 2.604096898 5-13 2.053298929
(1.408236232) (1.378028832) (1.086559079) (1.378028832) (1.086559079)
6- 8 2.718039012 6-14 2.053054923 7- 8 2.718039012 7-15 2.053054923 8- 9 2.650964309
(1.438324407) (1.086429956) (1.438324407) (1.086429956) (1.402830000)
10-16 2.073437049 10-17 2.073437049 10-20 2.055609114 11-18 2.073437049 11-19 2.073437049
(1.097215713) (1.097215713) (1.087781576) (1.097215713) (1.097215713)
11-21 2.055609114
(1.087781576)
Bond angles
1- 3- 4 119.56903566 1- 3- 5 119.56903566 1-10-16 109.52720339 1-10-17 109.52720339
1-10-20 109.86082464 1-11-18 109.52720339 1-11-19 109.52720339 1-11-21 109.86082464
2- 9- 8 180.00000000 3- 1-10 120.11506876 3- 1-11 120.11506876 3- 4- 6 119.70416452
3- 4-12 121.71931307 3- 5- 7 119.70416452 3- 5-13 121.71931307 4- 3- 5 120.86192867
4- 6- 8 121.23450007 4- 6-14 119.74221094 5- 7- 8 121.23450007 5- 7-15 119.74221094
6- 4-12 118.57652241 6- 8- 7 117.26074216 6- 8- 9 121.36962892 7- 5-13 118.57652241
7- 8- 9 121.36962892 8- 6-14 119.02328899 8- 7-15 119.02328899 10- 1-11 119.76986248
16-10-17 107.80599201 16-10-20 110.04396008 17-10-20 110.04396008 18-11-19 107.80599201
18-11-21 110.04396008 19-11-21 110.04396008
NUCLEAR CHARGE: 78
NUMBER OF PRIMITIVE AOS: 348
NUMBER OF SYMMETRY AOS: 337
NUMBER OF CONTRACTIONS: 174 ( 73A1 + 53B1 + 29B2 + 19A2 )
NUMBER OF CORE ORBITALS: 11 ( 8A1 + 3B1 + 0B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 54 ( 23A1 + 18B1 + 9B2 + 4A2 )
NUCLEAR REPULSION ENERGY 542.30742144
Eigenvalues of metric
1 0.451E-03 0.116E-02 0.366E-02 0.400E-02 0.647E-02 0.920E-02 0.942E-02 0.283E-01
2 0.169E-02 0.370E-02 0.450E-02 0.961E-02 0.151E-01 0.299E-01 0.400E-01 0.565E-01
3 0.546E-01 0.636E-01 0.109E+00 0.194E+00 0.240E+00 0.366E+00 0.398E+00 0.445E+00
4 0.557E-01 0.193E+00 0.277E+00 0.440E+00 0.549E+00 0.570E+00 0.631E+00 0.666E+00
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
81.789 MB (compressed) written to integral file ( 33.1%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 30772922. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 24 SEGMENT LENGTH: 1323204 RECORD LENGTH: 65536
Memory used in sort: 1.65 MW
SORT1 READ 30976165. AND WROTE 19239662. INTEGRALS IN 452 RECORDS. CPU TIME: 2.64 SEC, REAL TIME: 3.16 SEC
SORT2 READ 19239662. AND WROTE 30772922. INTEGRALS IN 312 RECORDS. CPU TIME: 1.82 SEC, REAL TIME: 2.43 SEC
FILE SIZES: FILE 1: 84.5 MBYTE, FILE 4: 237.0 MBYTE, TOTAL: 321.5 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 79.56 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 21.77 21.68
REAL TIME * 23.36 SEC
DISK USED * 322.36 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 39+ 39- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.56E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Number of closed-shell orbitals: 39 ( 20 12 5 2 )
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -307.58665969 1962.900544 0.000000 0.000000 -3.686167 0
2 0.000D+00 0.119D+00 -299.06881771 1555.447180 0.000000 0.000000 -2.599235 0
3 0.386D+00 0.203D+00 -265.98671682 1961.269425 0.000000 0.000000 -45.478427 1
4 0.543D+00 0.236D+00 -426.13665546 1468.506683 0.000000 0.000000 84.890264 2
5 0.557D+00 0.923D-01 -234.56488736 1638.783993 0.000000 0.000000 ********** 3
6 0.117D+01 0.285D+00 -369.44397135 1417.160418 0.000000 0.000000 ********** 4
7 0.573D+00 0.154D+00 -447.22888421 1370.650840 0.000000 0.000000 -39.389861 5
8 0.106D+01 0.671D-01 -454.58119769 1373.463440 0.000000 0.000000 -12.770496 6
9 0.413D-01 0.238D-01 -455.34727913 1388.332586 0.000000 0.000000 -3.737809 7
10 0.265D-01 0.108D-01 -455.44580073 1384.163198 0.000000 0.000000 -4.716200 8
11 0.131D-01 0.553D-02 -455.49273994 1386.148925 0.000000 0.000000 -3.205248 9
12 0.453D-02 0.832D-03 -455.49492141 1386.586478 0.000000 0.000000 -2.957712 9
13 0.137D-02 0.372D-03 -455.49541561 1386.570254 0.000000 0.000000 -2.762669 9
14 0.766D-03 0.246D-03 -455.49553241 1386.521263 0.000000 0.000000 -2.760274 9
15 0.391D-03 0.898D-04 -455.49555259 1386.513685 0.000000 0.000000 -2.757937 9
16 0.164D-03 0.354D-04 -455.49555608 1386.499331 0.000000 0.000000 -2.764015 9
17 0.627D-04 0.919D-05 -455.49555641 1386.500261 0.000000 0.000000 -2.764739 9
18 0.167D-04 0.383D-05 -455.49555650 1386.499722 0.000000 0.000000 -2.764639 9
19 0.945D-05 0.158D-05 -455.49555651 1386.499506 0.000000 0.000000 -2.764495 8
20 0.401D-05 0.490D-06 -455.49555651 1386.499593 0.000000 0.000000 -2.764444 9
21 0.110D-05 0.207D-06 -455.49555651 1386.499563 0.000000 0.000000 -2.764422 9
22 0.381D-06 0.455D-07 -455.49555651 1386.499549 0.000000 0.000000 -2.764424 0
Final occupancy: 20 12 5 2
!RHF STATE 1.1 ENERGY -455.495556512756
Nuclear energy 542.30742144
One-electron energy -1691.05275260
Two-electron energy 693.24977465
Virial quotient -1.00190940
!RHF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 -2.76442418
Dipole moment /Debye 0.00000000 0.00000000 -7.02600520
ELECTRON ORBITALS
=================
Orb Occ Energy Couls-En Coefficients
1 1s 1 1s 1 1s 1 2pz 1 2pz 1 3d0 1 3d2+ 2 1s 2 1s 2 1s
2 2pz 2 2pz 2 3d0 2 3d2+ 3 1s 3 1s 3 1s 3 2pz 3 2pz 3 3d0
3 3d2+ 4 1s 4 1s 4 1s 4 2pz 4 2px 4 2pz 4 2px 4 3d0 4 3d2+
4 3d1+ 5 1s 5 1s 5 1s 5 2pz 5 2px 5 2pz 5 2px 5 3d0 5 3d2+
5 3d1+ 6 1s 6 1s 6 1s 6 2pz 6 2pz 6 3d0 6 3d2+ 7 1s 7 1s
7 1s 7 2pz 7 2pz 7 3d0 7 3d2+ 8 1s 8 1s 8 1s 8 2pz 8 2px
8 2pz 8 2px 8 3d0 8 3d2+ 8 3d1+ 9 1s 9 1s 10 1s 10 1s 11 1s
11 1s 12 1s 12 1s
1.1 2 -15.5842 -54.7819 0.996136 0.024967 -0.019859 0.000061 -0.002700 -0.000358 -0.000251 -0.000170 -0.000108 0.001015
0.000001 -0.000255 -0.000007 0.000000 0.000022 -0.000063 0.003538 0.000138 -0.009045 -0.000142
0.000076 -0.000037 -0.000344 0.005589 -0.000057 0.000016 0.004864 -0.003106 -0.000051 0.000147
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0.001654 -0.001814 0.000039 -0.000433 0.000260 0.000282 0.001286 0.000030 -0.000259 -0.000696
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2.1 2 -15.5738 -49.7976 0.000151 -0.000116 0.000761 -0.000032 0.000653 0.000040 -0.000002 0.996320 0.024402 -0.026447
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0.000026 -0.000020 -0.000194 -0.001609 -0.000081 0.000090 -0.000606 -0.000160 0.000027 0.000047
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0.000077 -0.000097 -0.000222 0.014330 0.000344 0.011064 0.000542 0.000040 0.000311 0.000406
0.001564 -0.001211 0.022547 -0.001494 0.000023 -0.000002 -0.000028 0.000193 -0.000011 0.000001
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0.000013 -0.000016 -0.000059
3.1 2 -11.3155 -45.8354 -0.000036 0.000667 -0.003406 0.000159 -0.003117 -0.000808 -0.000132 -0.000007 -0.000090 0.000942
0.000003 -0.000209 -0.000012 0.000000 0.996138 0.024461 -0.014660 -0.000242 -0.007822 0.000368
0.000570 0.010953 -0.001090 0.012455 0.000125 0.000366 0.002951 -0.005936 -0.000028 -0.000290
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0.000038 -0.000261 -0.000258 0.001511 0.000158 -0.004206 -0.000040 0.000083 -0.000013 -0.000067
0.002100 -0.000043 -0.001967 0.000039 -0.000009 -0.000308 -0.000227 -0.000337 -0.000099 0.000080
0.001253 0.000478 0.000102 -0.000070 -0.000157 0.000093 0.001276 -0.000055 -0.000599 -0.000207
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4.1 2 -11.2770 -42.3257 0.000003 0.000012 -0.000525 -0.000036 0.000218 0.000033 -0.000007 -0.000657 0.000622 -0.012011
0.000619 0.004394 -0.000350 0.000008 0.000029 0.000003 -0.001189 -0.000038 -0.000897 -0.000013
0.000011 0.000201 -0.000496 0.004816 -0.000025 0.000032 0.002740 -0.001117 0.000160 0.000078
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0.000316 -0.000090 -0.000013 0.000020 -0.000010 0.000012 0.000565 -0.000286 0.000216 -0.000066
-0.000098 0.000001 0.000095
5.1 2 -11.2731 -44.2056 -0.000008 -0.000075 0.000356 -0.000018 0.000426 0.000028 0.000000 0.000089 0.000244 0.000604
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0.000028 0.014915 -0.000315 0.003898 -0.000304 0.000064 0.001557 -0.000829 -0.000212 0.000002
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0.000234 0.769789 0.018939 -0.009030 0.000868 -0.004583 0.000414 -0.000032 -0.097051 -0.003149
0.006222 0.000458 -0.003552 -0.000722 -0.000031 -0.000096 -0.000064 0.000251 -0.000020 -0.000006
0.000068 -0.000083 -0.000003 0.000014 0.000011 -0.000042 0.000319 -0.000388 0.000605 -0.000014
-0.000027 -0.000007 0.000008
6.1 2 -11.2718 -44.0774 0.000000 0.000001 0.000416 0.000015 -0.000129 -0.000027 0.000005 0.000064 0.000275 -0.000734
-0.000133 0.000279 0.000079 0.000011 0.000433 -0.000119 0.003945 0.000049 0.001923 -0.000024
0.000023 -0.020103 0.000471 -0.008638 0.000292 -0.000037 -0.003281 0.003246 0.000262 0.000035
0.000016 -0.775752 -0.019953 0.020436 0.000054 0.000383 -0.001742 -0.005264 -0.000321 -0.000565
0.000318 0.622079 0.016635 -0.016843 0.000290 0.004341 0.000290 0.000589 -0.059562 -0.001687
0.001503 0.000267 0.000072 -0.000618 -0.000123 0.000138 0.000082 -0.000305 0.000030 0.000021
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0.000070 0.000001 -0.000058
7.1 2 -11.2670 -41.7158 -0.000143 0.000215 0.001358 0.000004 -0.000061 0.000002 -0.000624 -0.000002 -0.000029 0.000292
0.000000 -0.000073 -0.000003 0.000000 0.000280 -0.000189 -0.001569 0.000207 -0.001614 0.000072
0.000027 -0.000105 -0.000143 0.000195 0.000103 0.000010 -0.001349 -0.001289 -0.000080 0.000092
0.000014 0.000136 -0.000187 0.001531 0.000031 0.000007 -0.000981 0.000054 0.000068 0.000030
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0.000170 0.000020 -0.000443 0.000018 0.000011 0.996173 0.025056 -0.014395 0.000525 -0.000490
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0.004460 -0.000246 0.002020
8.1 2 -11.2477 -44.3863 0.000013 -0.000031 -0.000126 -0.000063 0.000154 0.000004 0.000052 -0.000004 -0.000049 0.000617
0.000000 -0.000128 -0.000014 0.000001 -0.011465 -0.001563 0.010631 -0.000286 0.004052 0.000078
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0.000165 -0.025483 -0.001798 0.009362 0.000442 0.000096 -0.003138 -0.003192 -0.000378 -0.000054
0.000030 0.001048 0.000188 -0.004915 0.000098 0.001096 -0.000005 0.000019 -0.000045 -0.000167
0.000562 -0.000001 -0.001082 0.000042 0.000002 0.000088 -0.000125 0.000396 -0.000049 0.000008
0.000399 -0.000196 0.000010 -0.000005 -0.000034 -0.000412 0.001123 0.000022 0.000805 -0.000107
0.000029 0.000015 0.000112
9.1 2 -1.2539 -20.8152 0.166767 -0.336416 -0.393954 0.000568 -0.021873 -0.008893 -0.012947 0.003591 -0.007349 -0.005614
0.003845 0.001390 -0.000413 -0.000005 0.086349 -0.172749 -0.060470 0.058257 -0.048036 -0.012963
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0.002942 0.001751 -0.003577 -0.001299 -0.000045 0.099124 -0.191801 -0.095756 -0.053492 0.093442
0.005232 -0.005268 0.001658 -0.012312 0.011844 -0.020588 0.003652 -0.007514 0.000230 -0.058941
0.000698 -0.042491 -0.004505
10.1 2 -1.1931 -18.3794 0.024338 -0.049950 -0.054616 0.010971 0.004390 -0.000097 -0.002220 -0.151393 0.304237 0.348741
-0.151364 -0.069849 0.017135 0.000032 -0.013386 0.026569 0.023870 0.030697 0.006824 -0.001535
0.002403 -0.035011 0.068801 0.028715 0.027248 -0.016167 -0.003591 0.005903 0.002957 0.002298
-0.000465 -0.059047 0.115940 0.074608 0.006835 -0.038428 -0.003578 -0.003902 0.003144 0.006132
-0.003109 -0.071778 0.142859 0.014445 0.021766 -0.035769 0.005704 0.005442 -0.146155 0.275225
0.125934 0.126980 -0.103767 0.028337 0.000668 0.018423 -0.035463 -0.020545 -0.007111 0.016545
-0.000493 -0.001125 0.000310 -0.002062 0.001869 0.011146 -0.003717 0.025247 0.002320 -0.010872
0.000555 -0.009255 -0.001967
11.1 2 -1.1549 -20.0808 0.049412 -0.103099 -0.108292 0.041991 0.026450 0.002011 -0.005191 0.084909 -0.174528 -0.171800
0.081106 0.028639 -0.010081 0.000054 -0.060744 0.121047 0.070643 0.082353 0.024102 -0.003158
0.008788 -0.111503 0.212615 0.142264 0.053945 -0.055874 0.004752 -0.002787 0.007436 0.009388
0.000324 -0.117383 0.228515 0.139555 -0.045103 -0.057580 0.003570 0.001208 0.008606 0.010474
-0.001517 -0.075933 0.145880 0.113952 -0.055350 -0.016393 0.000849 0.008602 0.046264 -0.083877
-0.027745 -0.135617 0.014452 -0.006554 -0.000358 0.045242 -0.088281 -0.050053 -0.012949 0.038479
-0.000487 -0.004388 0.000633 -0.004480 0.003887 0.040443 0.000032 0.045630 -0.001558 -0.027403
0.000549 -0.025278 -0.006032
12.1 2 -1.0414 -20.1024 -0.022658 0.050064 0.040379 -0.100623 -0.061326 -0.006842 0.005119 0.050268 -0.106213 -0.097349
0.038645 0.008736 -0.006152 0.000077 0.108244 -0.219595 -0.143183 -0.050440 -0.037216 0.000639
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-0.007050 -0.061209 0.120549 0.074112 0.120286 -0.069445 0.032439 0.000857 -0.005615 0.011309
-0.009117 -0.125993 0.245261 0.196184 0.023813 -0.006836 0.005515 0.009886 -0.025425 0.057734
0.040134 -0.169724 -0.017846 0.007273 0.000070 -0.059795 0.117126 0.085457 -0.006332 -0.033959
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0.003235 0.045098 0.014433
13.1 2 -0.9149 -18.6965 0.048137 -0.097420 -0.160219 -0.162412 -0.095157 -0.010189 0.003984 -0.033688 0.071776 0.079321
-0.014413 -0.002620 0.003477 -0.000019 0.072069 -0.150426 -0.086948 0.110619 0.006539 -0.011034
-0.001971 -0.057987 0.111847 0.098003 0.132766 0.072791 0.029528 0.016757 0.008063 0.000943
-0.008482 -0.061979 0.123462 0.093215 -0.130515 0.063267 -0.022609 0.023897 0.008016 0.001466
0.007266 0.067667 -0.134421 -0.123977 -0.109238 -0.051170 -0.008767 -0.000919 0.045017 -0.097621
-0.052105 0.152831 0.007092 -0.008518 -0.000139 -0.106174 0.206388 0.213036 -0.071001 0.035340
-0.011554 0.019030 0.001392 -0.003257 0.010750 0.046122 0.018621 0.042732 0.010989 0.108841
0.028542 0.110107 0.044048
14.1 2 -0.8290 -18.1153 0.081869 -0.171662 -0.272644 -0.008771 -0.007054 -0.001477 -0.000713 0.029759 -0.064747 -0.069559
0.001751 -0.004171 -0.002307 -0.000014 -0.059778 0.126474 0.120572 0.138801 0.021293 -0.012110
0.009805 -0.019797 0.038959 0.026049 -0.153315 -0.118462 -0.041632 -0.025550 -0.012872 0.008929
0.004095 0.089304 -0.182604 -0.147450 0.032584 -0.074299 -0.008903 -0.053245 -0.000522 -0.008005
-0.006556 -0.036195 0.073971 0.049976 0.140954 0.068121 0.011725 -0.003982 -0.050922 0.108780
0.070392 -0.143069 -0.021090 0.008275 -0.000051 -0.088507 0.169488 0.228723 -0.093185 0.147259
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0.052085 0.107629 0.048198
15.1 2 -0.7564 -18.5116 0.000295 -0.000048 0.001385 0.037435 0.021974 -0.000612 -0.000098 0.035433 -0.077347 -0.094202
-0.014199 -0.009808 -0.001652 0.000134 0.030971 -0.065584 -0.039929 -0.087507 -0.001801 -0.003125
0.000449 -0.060207 0.120794 0.129791 -0.050212 0.253422 -0.039213 0.114214 0.001621 0.005900
-0.008394 0.005386 -0.010955 0.015005 -0.026614 0.255631 0.000560 0.085321 0.008707 -0.003690
0.004572 0.025027 -0.051330 -0.049059 0.254113 0.072860 0.009871 -0.006329 -0.062294 0.133099
0.121364 -0.152539 -0.034163 0.007939 0.000152 0.004765 -0.011961 -0.003264 0.036442 0.035664
0.024308 0.013520 -0.001880 -0.002420 0.000342 0.182260 0.083780 0.101142 0.050086 0.019050
0.013166 -0.027697 -0.012490
16.1 2 -0.6973 -18.0360 -0.026820 0.059475 0.092482 -0.273586 -0.179555 -0.003648 0.002337 0.025155 -0.056502 -0.059778
-0.024447 -0.018274 -0.000055 -0.000023 0.027724 -0.063085 0.000083 0.182644 0.050044 -0.010925
0.002640 -0.055428 0.111238 0.083386 0.057022 -0.029657 0.006677 0.020479 -0.002887 0.005192
-0.004497 0.043617 -0.091498 -0.079239 -0.162889 -0.035900 -0.073101 -0.052289 0.011487 -0.010971
-0.004226 0.003170 -0.005154 -0.044334 0.135456 0.055642 0.013244 -0.007502 -0.047051 0.099526
0.090159 -0.098709 -0.040403 0.005819 -0.000415 0.031125 -0.053977 -0.135941 -0.076102 -0.284668
-0.043819 -0.097828 0.005024 0.022181 -0.011424 0.016406 -0.009073 -0.104968 -0.047277 -0.173042
-0.101133 0.044124 0.035463
17.1 2 -0.6429 -17.0720 0.012638 -0.026850 -0.058494 -0.000600 0.000756 0.007179 -0.003241 0.011024 -0.024660 -0.033309
-0.018662 -0.009516 0.000417 0.000202 -0.062849 0.135851 0.078522 0.073917 -0.027632 0.000125
0.001495 0.040311 -0.084614 -0.021517 0.004776 -0.209279 0.051719 -0.160058 -0.002900 -0.002445
0.024939 -0.039196 0.082937 0.035510 0.121528 0.283737 0.097789 0.193472 -0.002092 0.007178
0.026687 0.047338 -0.099117 -0.066599 0.113560 -0.021382 -0.003562 0.001018 -0.013707 0.028317
0.060798 -0.018632 -0.021423 0.000515 0.000695 -0.003243 0.008389 0.009015 -0.159392 -0.059901
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-0.044069 0.112109 0.076543
18.1 2 -0.5887 -17.1089 0.012993 -0.027472 -0.051755 0.004577 0.009973 0.010399 -0.004891 -0.047898 0.109489 0.139786
0.141001 0.087034 -0.006869 -0.000064 -0.013975 0.028822 0.050970 -0.046760 -0.003900 -0.010013
0.005920 -0.006408 0.010973 0.009015 -0.274678 0.148723 -0.142327 0.096336 -0.011356 0.010483
-0.009917 0.012211 -0.031007 0.036842 0.241932 -0.061091 0.065925 -0.052295 -0.013592 0.009042
-0.008735 -0.038352 0.078930 0.108726 -0.136448 0.000085 -0.012951 0.007819 0.060846 -0.129401
-0.144957 0.029579 0.071203 -0.004037 0.000391 0.014556 -0.029145 -0.040583 -0.229307 -0.116906
-0.114119 -0.071173 0.021195 0.005595 0.004186 0.167209 0.113322 0.027546 0.034720 -0.118531
-0.081692 0.156856 0.130479
19.1 2 -0.5450 -16.4997 -0.001443 0.001253 0.015486 0.228946 0.178015 0.014809 -0.007681 0.071782 -0.166977 -0.222722
-0.329191 -0.207173 0.019151 0.000031 -0.001533 0.001919 -0.014308 -0.221118 -0.060422 0.016088
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-0.003285 -0.011207 0.026396 0.029530 -0.115422 -0.076495 -0.060898 -0.031938 0.003028 -0.003352
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0.073075 0.159961 -0.075373 0.000263 -0.000065 0.009007 -0.019859 -0.000452 -0.230077 0.022733
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20.1 2 -0.5298 -17.0362 -0.006856 0.012714 0.038163 0.198696 0.157240 0.010081 -0.005422 -0.063545 0.149829 0.195803
0.344030 0.219550 -0.020740 -0.000166 0.001693 -0.005867 -0.022906 -0.173429 -0.048056 0.018384
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0.003193 -0.003900 0.009876 -0.001185 -0.241579 0.006730 -0.109854 -0.011421 0.013136 -0.009299
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21.1 0 0.2112 -12.6188 -0.021264 0.039376 0.131155 0.050369 -0.181035 -0.011661 -0.002326 0.013214 -0.007192 -0.417110
0.030231 0.169764 -0.005166 0.000594 0.013813 -0.044592 -0.141181 0.079288 -0.346111 0.021778
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0.015642 0.014430 -0.056428 0.244232 -0.031864 0.179999 0.016790 -0.004069 -0.014267 0.025771
0.183630 -0.041330 0.423922 -0.006535 0.001305 0.104326 -0.073701 -1.742197 0.074401 -0.050312
0.240790 -0.140187 0.004826 -0.001884 0.003247 0.041007 1.179781 0.036686 0.750152 -0.002656
0.935694 0.018680 0.918708
22.1 0 0.2408 -12.5940 0.042046 -0.075192 -0.603207 -0.042354 -0.081045 -0.004102 -0.002230 -0.018753 0.004332 0.699167
-0.033003 -0.264102 0.006847 -0.000881 -0.000140 0.002942 -0.404109 -0.042216 -0.352977 -0.018465
0.000762 -0.021282 -0.010605 0.900337 -0.021029 0.027631 -0.110997 -0.285081 0.017431 -0.011523
0.012850 -0.063053 0.133267 0.516397 0.050614 0.122833 0.535641 0.919482 0.009343 -0.014057
-0.010196 -0.001603 0.027855 -0.230051 0.087708 -0.728988 -0.018173 0.008693 0.012070 -0.012786
-0.011910 0.031179 -0.838062 0.009500 -0.001873 0.062938 -0.042444 -1.214761 0.178890 -0.089038
0.579733 -0.436945 -0.004583 -0.004951 0.008338 -0.060675 -0.454981 -0.038659 -1.464064 0.031084
0.775319 -0.007989 1.011013
1 2px 1 2px 1 3d1+ 2 2px 2 2px 2 3d1+ 3 2px 3 2px 3 3d1+ 4 1s
4 1s 4 1s 4 2px 4 2pz 4 2px 4 2pz 4 3d1+ 4 3d0 4 3d2+ 5 1s
5 1s 5 1s 5 2px 5 2pz 5 2px 5 2pz 5 3d1+ 5 3d0 5 3d2+ 6 2px
6 2px 6 3d1+ 7 2px 7 2px 7 3d1+ 8 1s 8 1s 8 1s 8 2px 8 2pz
8 2px 8 2pz 8 3d1+ 8 3d0 8 3d2+ 9 1s 9 1s 10 1s 10 1s 11 1s
11 1s 12 1s 12 1s
1.2 2 -11.2723 -43.8266 -0.000035 0.000389 0.000027 0.000004 0.000004 0.000000 -0.000032 -0.001229 -0.000013 0.025787
-0.000180 0.005726 -0.000047 -0.000389 -0.001221 0.001540 -0.000047 -0.000388 -0.000080 0.995845
0.024874 -0.015561 -0.000441 -0.000165 0.002341 0.000837 -0.000132 0.000391 0.000324 -0.000364
0.002489 0.000419 -0.000042 -0.000179 -0.000004 -0.000135 -0.000087 -0.000108 0.000025 -0.000044
0.000102 0.000144 0.000007 0.000007 0.000000 -0.000095 0.000177 -0.000362 0.001740 -0.000012
-0.000026 0.000013 0.000110
2.2 2 -11.2670 -41.7158 0.000205 -0.001492 0.000615 0.000013 -0.000112 0.000018 -0.000255 0.005155 0.000095 -0.000164
0.000290 -0.005957 0.000012 0.000213 0.003110 0.000284 -0.000095 -0.000114 -0.000052 0.000092
-0.000260 0.002495 0.000059 -0.000073 -0.001692 -0.000544 0.000007 0.000095 0.000032 -0.000040
-0.000984 0.000053 -0.000006 0.000296 -0.000021 0.996256 0.026106 -0.015615 -0.000905 0.000529
0.000173 0.000258 -0.000160 -0.000013 -0.000028 0.000037 -0.000848 0.000060 0.000447 0.000028
0.004286 0.000047 0.003329
3.2 2 -11.2478 -44.3861 -0.000034 -0.000181 0.000031 0.000014 -0.000121 0.000016 -0.000451 0.002516 -0.000406 0.995791
0.025267 -0.016042 -0.000570 0.000194 0.002413 -0.001041 0.000187 0.000344 0.000322 -0.026187
-0.001467 0.006333 -0.000016 0.000386 -0.001235 -0.001655 0.000053 -0.000422 -0.000100 -0.000022
-0.001130 0.000002 0.000006 0.000353 -0.000036 0.000230 -0.000007 -0.000040 0.000042 -0.000028
-0.000253 -0.000004 -0.000019 -0.000007 0.000021 -0.000375 0.001750 -0.000080 0.000093 -0.000040
0.000133 -0.000012 0.000020
4.2 2 -1.0437 -19.7881 -0.048398 -0.019752 0.001240 -0.002917 -0.002303 0.000795 -0.127596 -0.013674 -0.011559 0.158098
-0.304922 -0.239515 -0.006969 -0.081695 -0.005292 -0.001714 0.002247 -0.014292 -0.009549 0.150662
-0.296872 -0.219204 -0.014636 0.093845 -0.013391 0.011065 -0.003119 -0.015345 -0.008820 -0.100042
-0.023894 0.010599 -0.011254 0.000664 0.001617 0.035089 -0.067365 -0.058224 0.002288 -0.013243
-0.004726 -0.004389 0.000700 -0.000467 -0.000153 -0.092787 -0.017096 -0.087713 -0.013841 -0.033976
-0.006033 -0.017671 -0.003730
5.2 2 -0.9844 -17.5196 -0.199385 -0.103850 0.015070 0.001493 0.001025 -0.000369 -0.024417 0.024697 0.005650 -0.017860
0.034218 0.011660 0.007437 0.057583 0.015424 0.024755 -0.001220 0.004020 -0.000697 -0.048486
0.096420 0.071244 0.005182 -0.014429 0.001023 0.006048 0.001061 0.003336 0.003474 0.039551
0.006012 -0.003513 0.005282 0.000278 -0.000749 0.190231 -0.367953 -0.328249 -0.002905 -0.025825
-0.024242 0.005642 -0.000422 -0.002552 0.001474 -0.000750 -0.010712 0.033333 0.007432 -0.183762
-0.038319 -0.118077 -0.022891
6.2 2 -0.8439 -18.9599 -0.005296 -0.001585 -0.006540 0.014113 0.008692 -0.002732 -0.217111 -0.053618 -0.012664 0.118590
-0.236113 -0.202247 0.016116 0.159625 -0.036881 0.069614 0.000268 0.004375 -0.014369 -0.119073
0.243222 0.195400 0.008217 0.164453 0.045761 0.068007 0.001857 -0.004045 0.015098 0.196569
0.063767 -0.010192 0.037793 0.005551 -0.003992 -0.037523 0.073562 0.082663 0.014656 -0.033030
0.003423 -0.017732 0.003059 0.001339 -0.001945 -0.125088 -0.032779 0.138477 0.038868 0.036120
0.010777 0.042967 0.012995
7.2 2 -0.6676 -19.0062 -0.187734 -0.136768 -0.002413 -0.036439 -0.019715 0.005149 -0.234189 -0.045108 -0.001218 -0.015676
0.032770 -0.003438 0.159525 0.260609 0.068360 0.092948 -0.009436 0.007816 -0.004198 0.002368
-0.005051 -0.010075 0.113544 -0.290691 0.027866 -0.104452 0.003767 0.009243 -0.006984 -0.214960
-0.077920 0.003670 -0.067278 -0.026553 0.004080 -0.023083 0.042762 0.113310 0.108689 -0.186065
0.022443 -0.074507 0.016445 0.007068 -0.008681 0.022237 0.013916 -0.028999 -0.015178 0.039662
0.021939 0.115318 0.067361
8.2 2 -0.6153 -17.8117 -0.032161 -0.015264 0.000462 0.003651 0.001310 -0.000775 0.142169 0.056027 0.017631 -0.023442
0.049663 0.023303 -0.308379 0.156984 -0.131561 0.074775 0.010657 0.010327 -0.009140 -0.021188
0.045477 0.020841 -0.290211 -0.161021 -0.133777 -0.066984 -0.009361 0.011442 -0.009584 0.116504
0.043339 -0.012351 0.011755 0.001979 -0.002255 -0.010318 0.021648 0.028032 -0.022276 -0.123739
-0.016078 -0.071526 0.003301 0.008831 -0.000213 -0.194490 -0.141805 -0.181300 -0.124510 -0.028501
-0.023868 0.086242 0.054348
9.2 2 -0.6013 -18.1580 0.311652 0.217713 -0.011231 -0.039827 -0.022040 0.004969 -0.104502 -0.052372 -0.010706 0.017249
-0.033809 -0.042278 -0.013278 0.250032 -0.031899 0.104262 0.003211 0.010611 -0.009245 -0.019072
0.041638 0.025078 0.066575 -0.217005 0.035249 -0.077735 0.006231 0.006315 -0.003845 -0.138526
-0.049858 -0.000811 -0.061343 -0.030364 0.001918 0.000893 0.006130 -0.076535 -0.191226 0.291645
-0.056850 0.110324 -0.025833 -0.011706 0.013200 -0.100058 -0.065301 -0.009646 -0.012771 -0.036903
-0.029661 -0.157981 -0.119545
10.2 2 -0.5482 -16.0415 0.149856 0.126585 -0.011041 -0.025403 -0.015226 0.003227 0.100276 0.035332 0.000698 -0.001074
0.004661 -0.013266 -0.058570 -0.065777 -0.029552 -0.039535 0.011713 -0.003055 0.001500 0.006936
-0.017745 0.014041 0.192147 0.045828 0.102563 0.012575 0.015576 -0.004559 0.005182 -0.121908
-0.048804 0.006680 -0.038289 -0.015762 0.001490 -0.010991 0.029974 -0.019070 -0.323568 -0.246536
-0.156737 -0.171659 -0.010387 0.031240 0.014603 -0.031482 -0.033965 0.122200 0.095074 -0.205817
-0.168616 0.207562 0.152545
11.2 2 -0.5113 -17.6375 -0.141185 -0.099171 0.013943 -0.088718 -0.054016 0.009926 0.238411 0.088633 0.016925 0.000839
0.000289 -0.013779 -0.298743 -0.031423 -0.186260 0.002606 0.029049 0.003848 -0.005524 -0.003804
0.006238 0.022678 0.257788 0.012171 0.167201 0.016754 0.029844 -0.005927 0.006402 -0.200642
-0.082257 0.005189 -0.110084 -0.059038 -0.000243 0.007000 -0.019422 0.008539 0.214916 0.044866
0.105264 0.040734 0.010626 -0.012564 -0.010514 -0.177270 -0.137565 0.174478 0.132425 0.109706
0.091788 -0.063237 -0.049639
12.2 2 -0.4363 -15.7862 -0.005542 -0.011649 0.000834 0.419201 0.277109 -0.039217 0.032753 0.047316 0.004058 -0.008532
0.020385 0.015465 -0.056860 0.054518 -0.004290 0.060073 0.008240 0.002491 -0.002478 0.022794
-0.052196 -0.031624 0.130781 -0.101263 0.018780 0.006800 0.007609 0.003112 -0.000528 -0.116726
-0.141480 0.022605 0.362511 0.265647 0.031380 -0.000767 0.001429 0.008653 0.017188 0.010241
0.008509 0.006283 0.000167 -0.001692 -0.000795 -0.051806 -0.057631 0.029016 0.057479 0.011005
0.008772 -0.009005 -0.009419
13.2 0 0.2067 -14.6795 -0.001019 -0.064921 -0.002964 -0.384315 -0.585434 -0.005484 -0.002852 0.162275 0.005718 -0.034442
0.060633 0.465061 0.018894 0.071300 0.231916 0.350590 0.005742 -0.000185 0.000447 0.066383
-0.124230 -0.889173 0.096327 -0.117555 -0.055448 0.183084 -0.007903 0.014390 -0.004542 0.033385
0.127705 0.049375 0.366712 0.581820 -0.043280 -0.015770 0.013131 0.265068 0.015430 0.008553
0.012124 0.008860 -0.002325 -0.004419 -0.000815 -0.024024 -0.270503 -0.034566 0.270329 0.009710
-0.123942 -0.015751 -0.110650
14.2 0 0.2569 -12.3212 -0.028398 -0.283723 0.009239 0.045785 0.059290 0.000408 0.007977 -0.012046 -0.007782 -0.041129
0.056313 0.803306 0.185963 -0.099649 0.680069 -0.386574 0.005196 -0.003047 0.005472 -0.023325
0.004368 0.698365 0.122507 0.079534 0.229702 0.267993 -0.009870 0.000963 0.002839 0.027756
-0.114415 0.004836 -0.025481 -0.064507 0.000606 -0.091968 0.025737 1.845845 0.184960 0.020857
0.400357 0.261067 -0.006346 -0.005968 0.000144 0.007817 -1.315751 -0.012298 -0.802010 0.008401
-1.382993 -0.025026 -0.388014
1 2py 1 2py 1 3d1- 2 2py 2 2py 2 3d1- 3 2py 3 2py 3 3d1- 4 2py
4 2py 4 3d1- 4 3d2- 5 2py 5 2py 5 3d1- 5 3d2- 6 2py 6 2py 6 3d1-
7 2py 7 2py 7 3d1- 8 2py 8 2py 8 3d1- 8 3d2- 11 1s 11 1s
1.3 2 -0.6468 -16.9156 -0.295517 -0.184236 0.001310 -0.002854 -0.001651 0.000409 -0.103724 -0.050973 0.008550 -0.062347
-0.037820 0.001756 0.004710 -0.029646 -0.013153 0.002330 0.000999 -0.014572 -0.008183 0.000688
-0.005289 -0.001836 0.000353 -0.368835 -0.166743 -0.019120 -0.011607 0.244591 0.175685
2.3 2 -0.5369 -17.8401 -0.019540 -0.017792 -0.005803 -0.142835 -0.085532 0.016074 -0.158837 -0.092840 -0.009226 -0.234974
-0.149211 -0.008992 0.011313 -0.260856 -0.164352 0.004845 0.014397 -0.248626 -0.154451 0.000927
-0.184390 -0.096014 0.001124 0.106666 0.061680 0.002514 0.008925 -0.080567 -0.061260
3.3 2 -0.4700 -16.7365 0.119920 0.106519 0.008305 -0.314301 -0.202490 0.030284 0.209797 0.131799 0.003957 0.196775
0.147061 -0.001894 -0.013026 0.043844 0.021391 -0.013863 0.003737 -0.106252 -0.058809 -0.012761
-0.299815 -0.188609 -0.015919 -0.124782 -0.080612 -0.000677 -0.016321 0.108059 0.094994
4.3 2 -0.3934 -17.2284 0.367215 0.345437 0.008096 0.229236 0.164510 -0.018672 0.145491 0.102057 -0.016671 -0.034975
-0.031238 -0.013942 -0.005844 -0.192252 -0.147336 -0.001868 0.010286 -0.167248 -0.143902 0.010652
0.142039 0.105777 0.023065 -0.166163 -0.106416 0.003291 -0.036134 0.182435 0.214291
5.3 2 -0.2965 -17.7568 -0.343753 -0.343001 0.004551 0.188250 0.155217 -0.012356 0.177342 0.139726 0.026295 0.249671
0.247544 -0.008413 -0.013125 -0.110598 -0.098141 -0.022531 0.015256 -0.277264 -0.260792 0.003286
0.049776 0.045599 0.026703 0.068255 0.016174 -0.004792 0.030157 -0.118926 -0.219556
6.3 0 0.0910 -16.7735 0.141486 0.169856 -0.016823 0.214197 0.269252 -0.001182 -0.304735 -0.431252 -0.003212 0.095674
0.161375 0.033264 0.023330 0.294347 0.453642 -0.022026 0.017225 -0.245229 -0.399104 -0.025487
-0.154249 -0.169626 0.033756 0.021403 0.126672 0.001411 -0.015723 0.046391 0.262575
7.3 0 0.2676 -15.5487 0.068341 0.080151 -0.020258 -0.280500 -0.489944 -0.010200 -0.247881 -0.521882 0.007808 0.284480
0.576708 0.006864 0.023755 -0.116535 -0.195304 -0.023097 0.019997 -0.118106 -0.217523 0.035604
0.336437 0.604933 -0.022613 0.060995 0.320848 -0.002563 -0.014568 0.054735 0.510959
1 3d2- 2 3d2- 3 3d2- 4 2py 4 2py 4 3d2- 4 3d1- 5 2py 5 2py 5 3d2-
5 3d1- 6 3d2- 7 3d2- 8 2py 8 2py 8 3d2- 8 3d1- 11 1s 11 1s
1.4 2 -0.5731 -15.2737 0.014053 0.000001 0.001874 0.014596 0.016519 0.000269 -0.000670 0.007641 0.002583 0.000006
-0.000513 0.000393 0.000025 0.447400 0.231225 0.034751 0.016465 -0.338660 -0.275841
2.4 2 -0.3635 -17.8346 0.000555 0.000001 0.023121 0.399606 0.335757 -0.003252 0.019450 0.375802 0.304772 -0.001749
-0.021181 0.019672 0.001921 -0.025642 -0.027313 -0.002002 0.000075 0.017046 -0.010616
3.4 0 0.1244 -16.6443 -0.003681 0.000350 -0.033542 -0.365204 -0.681379 0.001869 0.026899 0.387148 0.704210 -0.000995
0.026110 0.033720 0.006847 0.054124 0.138587 0.003190 -0.002717 -0.021318 0.206935
4.4 0 0.3206 -12.1216 -0.013871 0.000068 -0.009533 -0.124691 -0.062827 0.005631 -0.003369 0.042999 0.079208 0.000563
0.011341 0.006111 0.001198 -0.377689 -1.454034 0.007553 0.004162 -0.059114 -2.334074
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 79.56 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER
2 3 0.65 700 1000 2100
GEOM BASIS RHF
PROGRAMS * TOTAL RHF INT
CPU TIMES * 31.51 9.74 21.68
REAL TIME * 33.85 SEC
DISK USED * 322.36 MB
**********************************************************************************************************************************
Dump information in style XYZ to geometry.latest
**********************************************************************************************************************************
PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner
*** Long output written to logfile /scrcluster/andreas/MPro/problem.log ***
Geometry optimization using default procedure for command RHF-SCF
Geometry written to block 1 of record 701
Making model hessian for cartesian coordinates
Quadratic Steepest Descent - Minimum Search
Optimization point 1
Variable Last Current Next Gradient Hessian
E(RHF-SCF000) / Hartree 0.00000000 -455.49555651 0.00000000
NX1 / BOHR 0.00000000 0.00000000 0.00000446 0.00000000 0.00000000
NY1 / BOHR 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
NZ1 / BOHR 0.00000000 -4.65958706 -4.58904125 -0.05973515 0.00000000
NX2 / BOHR 0.00000000 0.00000000 -0.00000897 0.00000000 0.00000000
NY2 / BOHR 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
NZ2 / BOHR 0.00000000 8.36647181 8.19965876 0.13317208 0.00000000
CX3 / BOHR 0.00000000 0.00000000 -0.00000334 0.00000000 0.00776277
CY3 / BOHR 0.00000000 0.00000000 0.00000000 0.00000000 0.01010904
CZ3 / BOHR 0.00000000 -1.87182927 -1.92971695 0.07246041 0.01430663
CX4 / BOHR 0.00000000 2.31459308 2.28320068 0.00217506 0.02032635
CY4 / BOHR 0.00000000 0.00000000 0.00000000 0.00000000 0.02338644
CZ4 / BOHR 0.00000000 -0.55861143 -0.58775724 0.00083570 0.02788892
CX5 / BOHR 0.00000000 -2.31459308 -2.28320728 -0.00217506 0.03228669
CY5 / BOHR 0.00000000 0.00000000 0.00000000 0.00000000 0.03688834
CZ5 / BOHR 0.00000000 -0.55861143 -0.58776271 0.00083570 0.03689582
CX6 / BOHR 0.00000000 2.32073469 2.27433316 0.02383094 0.04169408
CY6 / BOHR 0.00000000 0.00000000 0.00000000 0.00000000 0.04779440
CZ6 / BOHR 0.00000000 2.04547822 2.01368472 -0.02403790 0.04970890
CX7 / BOHR 0.00000000 -2.32073469 -2.27433643 -0.02383094 0.05682808
CY7 / BOHR 0.00000000 0.00000000 0.00000000 0.00000000 0.09287258
CZ7 / BOHR 0.00000000 2.04547822 2.01367777 -0.02403790 0.09538913
CX8 / BOHR 0.00000000 0.00000000 -0.00000213 0.00000000 0.09609599
CY8 / BOHR 0.00000000 0.00000000 0.00000000 0.00000000 0.09812734
CZ8 / BOHR 0.00000000 3.46037276 3.37686744 0.06848156 0.09876835
CX9 / BOHR 0.00000000 0.00000000 -0.00000577 0.00000000 0.10839597
CY9 / BOHR 0.00000000 0.00000000 0.00000000 0.00000000 0.11348507
CZ9 / BOHR 0.00000000 6.11133707 6.06632041 -0.15617836 0.12186217
CX10 / BOHR 0.00000000 2.35601966 2.38057945 -0.00697664 0.14308140
CY10 / BOHR 0.00000000 0.00000000 0.00000000 0.00000000 0.15520686
CZ10 / BOHR 0.00000000 -6.02615186 -5.92997021 -0.01579988 0.16688540
CX11 / BOHR 0.00000000 -2.35601966 -2.38057229 0.00697664 0.17701213
CY11 / BOHR 0.00000000 0.00000000 0.00000000 0.00000000 0.18042446
CZ11 / BOHR 0.00000000 -6.02615186 -5.92994980 -0.01579988 0.18217464
HX12 / BOHR 0.00000000 4.11543581 4.06501880 0.01175644 0.18370523
HY12 / BOHR 0.00000000 0.00000000 0.00000000 0.00000000 0.18987950
HZ12 / BOHR 0.00000000 -1.54502005 -1.55713714 -0.00428281 0.21430376
HX13 / BOHR 0.00000000 -4.11543581 -4.06502580 -0.01175644 0.24847648
HY13 / BOHR 0.00000000 0.00000000 0.00000000 0.00000000 0.26434702
HZ13 / BOHR 0.00000000 -1.54502005 -1.55714357 -0.00428281 0.31231734
HX14 / BOHR 0.00000000 4.10573018 4.03555751 0.00811492 0.32957695
HY14 / BOHR 0.00000000 0.00000000 0.00000000 0.00000000 0.33727522
HZ14 / BOHR 0.00000000 3.05978865 3.03351480 0.00393059 0.44075675
HX15 / BOHR 0.00000000 -4.10573018 -4.03556601 -0.00811492 0.52355478
HY15 / BOHR 0.00000000 0.00000000 0.00000000 0.00000000 0.57023269
HZ15 / BOHR 0.00000000 3.05978865 3.03350337 0.00393059 0.64294088
HX16 / BOHR 0.00000000 3.46024513 3.50875695 0.00026300 0.66933511
HY16 / BOHR 0.00000000 -1.67538004 -1.66596412 -0.00556111 0.72925353
HZ16 / BOHR 0.00000000 -5.50372577 -5.48667224 0.00850849 0.93921880
HX17 / BOHR 0.00000000 3.46024513 3.50875695 0.00026300 0.97193102
HY17 / BOHR 0.00000000 1.67538004 1.66596412 0.00556111 1.26455282
HZ17 / BOHR 0.00000000 -5.50372577 -5.48667224 0.00850849 1.27194189
HX18 / BOHR 0.00000000 -3.46024513 -3.50872721 -0.00026300 1.28628553
HY18 / BOHR 0.00000000 -1.67538004 -1.66596413 -0.00556111 1.31885107
HZ18 / BOHR 0.00000000 -5.50372577 -5.48662346 0.00850849 1.35515916
HX19 / BOHR 0.00000000 -3.46024513 -3.50872721 -0.00026300 1.37468658
HY19 / BOHR 0.00000000 1.67538004 1.66596413 0.00556111 1.60002065
HZ19 / BOHR 0.00000000 -5.50372577 -5.48662346 0.00850849 1.67999940
HX20 / BOHR 0.00000000 1.99008745 2.01643618 -0.00283260 1.78786621
HY20 / BOHR 0.00000000 0.00000000 0.00000000 0.00000000 1.82047883
HZ20 / BOHR 0.00000000 -8.04892778 -7.93859972 -0.00676295 2.02388348
HX21 / BOHR 0.00000000 -1.99008745 -2.01646169 0.00283260 2.15190749
HY21 / BOHR 0.00000000 0.00000000 0.00000000 0.00000000 2.18422472
HZ21 / BOHR 0.00000000 -8.04892778 -7.93858355 -0.00676295 2.74647845
Convergence: 0.00000000 (line search) 0.35796071 0.24398924 (total)
Attempt to include non-existent symmetry X
Because of noorient option, program will
not align to your requested symmetry elements
Try again with different symmetry request
This error can also happen in geometry optimizations that specify
symmetry-breaking internal coordinates in terms of active variables
User-specified symmetry elements: X,Y
Symmetry elements: Y
? Error
? Symmetry error
? The problem occurs in zmatrix.f:zmat_evaluate
ERROR EXIT
CURRENT STACK: MAIN
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 80.15 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700 701
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER GEOM
702
GEOM
2 5 1.42 700 1000 2100 701 702
GEOM BASIS RHF GEOM GEOM
PROGRAMS * TOTAL FEHLER RHF INT
CPU TIMES * 81.71 50.19 9.74 21.68
REAL TIME * 84.13 SEC
DISK USED * 322.36 MB
**********************************************************************************************************************************
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