[molpro-user] symmetric vibrational displacement coordinates
Dima Khoroshun
dima at mpi-muelheim.mpg.de
Sun Oct 24 07:18:50 BST 2004
Dear Molpro Users!
This is my second approach to the mail interface while writing this letter.
I am trying to optimize several small molecules using numerical optimization
facilities of Molpro. Although the examples below are CAS, and should be
possible to optimize analytically, it is desired to perform numerical
optimizations (subsequently, RS2 optimizations would be performed, which
have to be numerical).
I also want to keep these molecules planar. The initial guess of the geometries
is planar, all Z coordinates are 0, but the X and the Y coordinates are rather
arbitrary.
Because the systems are cyclic, I refrained from using the Z-matrix coordinates.
Instead, I am trying to
(a) input coordinates as xyz's
(b) request the BMAT as the optimizer coordinate system
(c) rely on the "symmetric vibrational displacements" displacement type in
obtaining the numerical gradients
It is this last part of the strategy, the "symmetric vibrational displacements",
which I want to understand more.
It looks like the ** number ** of these displacement coordinates varies with the
starting point of the optimization. I expected this number to be 2N-3 (2 in-plane
displacements, 1 in-plane rotation). But turns out that for "more symmetric" starting
guesses this number might be ** smaller **. This is very suspicious, because optimizing in
an incomplete coordinate space without explicit constraints might result.
Is it a very clever trick, which guarantees a decent gradient using less points for
numerical differentiation? Or does the displacement coordinate setup algorythm have
very loose threshold for establishing symmetry elements?
I am attaching four partial output examples. Again, the focus is on the starting geometry
and the displacement coordinate setup, not on the casscf or anything else.
For instance, Examples 1 and 2 are same molecule, C3H3, three C-H groups. In Example 1,
the C-C distances are 1.372188874, 1.340853825, 1.403480765. Hardly any symmetry (again,
except the planarity). Yet there are only 8 displacement coordinates! One expects 2*6-3=9.
And if the starting geometry is distorted even further, to distances C-C of 1.327771180,
1.462215094, 1.503255221, there are indeed 9 displacement coordinates (Example 2).
Similarly Examples 3 and 4 are the same molecule, C3NH4, three C-H and one N-H group.
For a "less distorted" starting geometry, one gets 12 coordinates, for "more distorted" --
the correct (?) 2*8-3=13 coordinates.
Because I am optimizing many states, I'd like to have as less constraints as possible,
to arrive at true (planar) stationary points. Even less desired are the implicit constraints,
of which only the program knows.
So my questions are:
1. How many displacement coordinates * should * there be?
2. Why does the number of coordinates depend on the initial geometry?
3. Is this dependence an error in the program, or am I missing something in
understanding what these displacement coordinates are?
4. My understanding is that for a planar Cs molecule one should get 2N-3 coordinates.
If this is conceptually so, how to enforce this behavior in the program? Some
numerical threshold? Are there any patches missing? The executable was downloaded, not
locally compiled.
5. If for a Cs molecule the number of coordinates may vary with the starting geometry,
and be even less than 2N-3, how to understand this behavior? Any explanation would be
most welcome.
Thank you very much for your time and attention!
Sincerely,
Dmitry Khoroshun
dima at mpi-muelheim.mpg.de
----- Example 1
This Molpro2002.3 job is running on host:
op22th13
---------------
---------------
MPP nodes nproc
op22th13 1
ga_uses_ma=true, calling ma_init with heap size 8010000 determined by size of -G / nprocs
Primary working directories: /usr/scratch/dima/c3h3-start1.18900.scratch
Secondary working directories: /usr/scratch/dima/c3h3-start1.18900.scratch
blaslib=atlas
MPP tuning parameters: Latency= 1000 Microseconds, Broadcast speed= 20 MB/sec
default implementation of scratch files=df
***,
Including file /ds20th/san/users/dima/MY-EXECS/molpro2002-opterons/molpro-mpp-Linux-i686-i4-2002.6/molproi.rc
***,comment
memory,100,m
basis,vdz
geomtyp=xyz
geometry={
6
text
C1,0.043610,0.756620,0.0
C2,0.693240,-0.452050,0.0
C3,-0.706850,-0.354550,0.0
H4,0.174710,1.891970,0.0
H5,1.551420,-1.097260,0.0
H6,-1.726110,-0.794900,0.0
}
hf
wf,20,1,0
occ,9,1
closed,9,1
multi
occ,9,3
closed,9,0
pspace,5.0
maxiter,200
! --- 2A ---
wf,21,2,1
state,6
! --- 4A ---
wf,21,2,3
state,1
text,start
multi
occ,9,3
closed,9,0
pspace,5.0
maxiter,200
wf,21,2,1
state,1
weight,1
geomvar=energy(1)
opt,startcmd=text,numerical
variable,geomvar
coord,,bmat
Variables initialized (303), CPU time= 0.00 sec
Default parameters read. Elapsed time= 0.02 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University of Birmingham, 1997
Version 2002.6 linked 7 Nov 2003 10:22:41
**********************************************************************************************************************************
LABEL * COMMENT
Linux-2.6.5-7.108-smp/op22th13(x86_64) 32 bit mpp version DATE: 24-Oct-04 TIME: 07:12:22
**********************************************************************************************************************************
Installed patches: cidps_orthp configure_xeon darwin_conf dft_orbital_hi enest_dummy fujitsu-ssl2
fujitsu_conf ga_conflict2 ia64root_check merge_orbdom mkl60 modelopt
molden_orbital_normalization mpputil mxm_fujitsu nec_parse opteron2 patcher_printf
posinp pseudo_libmol2 readop_multipole_nps sun_forte8
**********************************************************************************************************************************
SETTING BASIS = VDZ
SETTING GEOMTYP = XYZ
Variable memory set to 100000000 words, buffer space 230000 words
Using spherical harmonics
Library entry C S cc-pVDZ selected for orbital group 1
Library entry C P cc-pVDZ selected for orbital group 1
Library entry C D cc-pVDZ selected for orbital group 1
Library entry H S cc-pVDZ selected for orbital group 2
Library entry H P cc-pVDZ selected for orbital group 2
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group Cs
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C1 6.00 0.082410950 1.429804477 0.000000000
2 C2 6.00 1.310033644 -0.854250633 0.000000000
3 C3 6.00 -1.335752815 -0.670002349 0.000000000
4 H4 1.00 0.330154027 3.575304879 0.000000000
5 H5 1.00 2.931758693 -2.073520738 0.000000000
6 H6 1.00 -3.261874926 -1.502143188 0.000000000
Bond lengths in Bohr (Angstrom)
1--2 2.593060976 1--3 2.533846320 1--4 2.159756607 2--3 2.652194076 2--5 2.028943499
(1.372188874) (1.340853825) (1.142894060) (1.403480765) (1.073670739)
3--6 2.098190831
(1.110314852)
Bond angles
1--2--3 57.75952417 1--2--5 155.19405844 1--3--2 59.94932003 1--3--6 147.39998462
2--1--3 62.29115580 2--1--4 145.15624929 2--3--6 152.65069535 3--1--4 152.55259491
3--2--5 147.04641739
NUCLEAR CHARGE: 21
NUMBER OF PRIMITIVE AOS: 102
NUMBER OF SYMMETRY AOS: 99
NUMBER OF CONTRACTIONS: 57 ( 42A' + 15A" )
NUMBER OF CORE ORBITALS: 3 ( 3A' + 0A" )
NUMBER OF VALENCE ORBITALS: 15 ( 12A' + 3A" )
NUCLEAR REPULSION ENERGY 58.69270844
<------------------------ skipped ---------------------------->
**********************************************************************************************************************************
SETTING GEOMVAR = -115.19438637 HARTREE
PROGRAM * OPT (Geometry optimization step) Author: F. Eckert
Optimizing variable GEOMVAR; current value: -115.19438637 HARTREE
symmetric vibrational displacements
1 2 3 4 5 6 7 8
1 0.0890740 0.5321178 0.1444091 -0.4103799 -0.0062405 -0.0679629 0.4740862 -0.0280160
2 0.2010166 -0.0237383 0.1180629 0.0914272 -0.0249745 0.6515565 0.1483601 -0.5612294
3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
4 0.1455607 -0.2840833 0.2235416 -0.1831693 -0.0166063 -0.3674462 -0.4453686 -0.4959261
5 0.2945197 -0.4502618 0.3588564 0.0173055 0.0284267 -0.2638068 0.4492647 0.3211768
6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
7 0.0568473 -0.2143061 -0.0302782 -0.2214763 0.0253069 0.5582656 -0.2873458 0.5223347
8 0.2544543 0.4846505 0.3245623 0.2356789 0.0182941 -0.1048593 -0.4854741 0.2446532
9 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10 -0.1638428 -0.2559415 -0.0351516 -0.0969559 0.0515886 -0.0266911 0.0347476 -0.0007750
11 0.1749668 0.0339746 -0.6511728 -0.1974127 0.5556834 -0.1551896 -0.0478229 -0.0300522
12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
13 -0.4322834 0.1229920 0.1559159 0.5178343 0.4792695 0.0055609 0.1222797 -0.0234827
14 -0.5361058 0.1500347 -0.0074462 -0.3913845 -0.3386791 -0.0524641 -0.0765953 0.0138719
15 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
16 0.3046441 0.0992210 -0.4584368 0.3941471 -0.5333183 -0.1017263 0.1016010 0.0258651
17 -0.3888516 -0.1946597 -0.1428626 0.2443857 -0.2387506 -0.0752366 0.0122674 0.0115797
18 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Doing optimization in 8 symmetrical displacement coordinates
Computing numerical gradient for displacement coordinate 1
----- End of Example 1
----- Example 2
This Molpro2002.3 job is running on host:
op22th17
---------------
---------------
MPP nodes nproc
op22th17 1
ga_uses_ma=true, calling ma_init with heap size 8010000 determined by size of -G / nprocs
Primary working directories: /usr/scratch/dima/c3h3-start2.23869.scratch
Secondary working directories: /usr/scratch/dima/c3h3-start2.23869.scratch
blaslib=atlas
MPP tuning parameters: Latency= 1000 Microseconds, Broadcast speed= 20 MB/sec
default implementation of scratch files=df
***,
Including file /ds20th/san/users/dima/MY-EXECS/molpro2002-opterons/molpro-mpp-Linux-i686-i4-2002.6/molproi.rc
***,comment
memory,100,m
basis,vdz
geomtyp=xyz
geometry={
6
text
C1,0.143610,0.756620,0.0
C2,0.693240,-0.452050,0.0
C3,-0.806850,-0.354550,0.0
H4,0.174710,1.891970,0.0
H5,1.551420,-1.197260,0.0
H6,-1.726110,-0.794900,0.0
}
hf
wf,20,1,0
occ,9,1
closed,9,1
multi
occ,9,3
closed,9,0
pspace,5.0
maxiter,200
! --- 2A ---
wf,21,2,1
state,6
! --- 4A ---
wf,21,2,3
state,1
text,start
multi
occ,9,3
closed,9,0
pspace,5.0
maxiter,200
wf,21,2,1
state,1
weight,1
geomvar=energy(1)
opt,startcmd=text,numerical
variable,geomvar
coord,,bmat
Variables initialized (303), CPU time= 0.00 sec
Default parameters read. Elapsed time= 0.10 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University of Birmingham, 1997
Version 2002.6 linked 7 Nov 2003 10:22:41
**********************************************************************************************************************************
LABEL * COMMENT
Linux-2.6.5-7.108-smp/op22th17(x86_64) 32 bit mpp version DATE: 24-Oct-04 TIME: 07:14:07
**********************************************************************************************************************************
Installed patches: cidps_orthp configure_xeon darwin_conf dft_orbital_hi enest_dummy fujitsu-ssl2
fujitsu_conf ga_conflict2 ia64root_check merge_orbdom mkl60 modelopt
molden_orbital_normalization mpputil mxm_fujitsu nec_parse opteron2 patcher_printf
posinp pseudo_libmol2 readop_multipole_nps sun_forte8
**********************************************************************************************************************************
SETTING BASIS = VDZ
SETTING GEOMTYP = XYZ
Variable memory set to 100000000 words, buffer space 230000 words
Using spherical harmonics
Library entry C S cc-pVDZ selected for orbital group 1
Library entry C P cc-pVDZ selected for orbital group 1
Library entry C D cc-pVDZ selected for orbital group 1
Library entry H S cc-pVDZ selected for orbital group 2
Library entry H P cc-pVDZ selected for orbital group 2
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group Cs
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C1 6.00 0.271383549 1.429804477 0.000000000
2 C2 6.00 1.310033644 -0.854250633 0.000000000
3 C3 6.00 -1.524725414 -0.670002349 0.000000000
4 H4 1.00 0.330154027 3.575304879 0.000000000
5 H5 1.00 2.931758693 -2.262493337 0.000000000
6 H6 1.00 -3.261874926 -1.502143188 0.000000000
Bond lengths in Bohr (Angstrom)
1--2 2.509123705 1--3 2.763185864 1--4 2.146305183 2--3 2.840740458 2--5 2.147822071
(1.327771180) (1.462215094) (1.135775872) (1.503255221) (1.136578575)
3--6 1.926174136
(1.019287531)
Bond angles
1--2--3 61.82805986 1--2--5 155.42294181 1--3--2 53.17612859 1--3--6 156.13830377
2--1--3 64.99581155 2--1--4 153.97775285 2--3--6 150.68556764 3--1--4 141.02643561
3--2--5 142.74899833
NUCLEAR CHARGE: 21
NUMBER OF PRIMITIVE AOS: 102
NUMBER OF SYMMETRY AOS: 99
NUMBER OF CONTRACTIONS: 57 ( 42A' + 15A" )
NUMBER OF CORE ORBITALS: 3 ( 3A' + 0A" )
NUMBER OF VALENCE ORBITALS: 15 ( 12A' + 3A" )
NUCLEAR REPULSION ENERGY 57.04045925
<------------------------ skipped ---------------------------->
**********************************************************************************************************************************
SETTING GEOMVAR = -115.19531037 HARTREE
PROGRAM * OPT (Geometry optimization step) Author: F. Eckert
Optimizing variable GEOMVAR; current value: -115.19531037 HARTREE
symmetric vibrational displacements
1 2 3 4 5 6 7 8
1 0.0138148 -0.2702924 -0.5230259 0.2606856 -0.3431345 -0.0833603 -0.2567096 -0.4169209
2 0.2002367 -0.0302806 0.0928174 0.0793863 0.1095658 -0.0070816 -0.6013416 0.3294409
3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
4 -0.0061602 -0.2857363 0.2697199 0.2743700 -0.0306670 -0.0686444 0.5877108 0.1275594
5 0.2173894 -0.1164534 0.4482614 0.2945322 0.1864933 -0.1135524 -0.0701231 -0.5454603
6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
7 -0.0882705 -0.2535760 0.1910869 0.0682675 -0.2200469 -0.0613236 -0.2273945 0.5365686
8 0.3607466 0.0448389 -0.4806781 0.1843745 0.3457179 -0.0827116 0.3411091 0.2931935
9 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10 0.1294491 0.6531994 0.3122396 0.0014334 -0.0941390 -0.0449621 -0.0084117 -0.0416489
11 0.1477413 -0.0839128 0.0078181 -0.6574728 -0.4282187 -0.3905308 0.1730149 -0.0555962
12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
13 -0.3857412 0.2117916 -0.1871940 -0.1982165 0.5177229 -0.4188307 -0.0966277 -0.0853493
14 -0.3134625 0.4573287 -0.1714152 0.2536769 -0.3847434 0.2972236 0.1131785 0.0291233
15 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
16 0.3369079 -0.0553864 -0.0628265 -0.4065399 0.1702646 0.6771212 0.0014328 -0.1202089
17 -0.6126516 -0.2715208 0.1031965 -0.1544971 0.1711851 0.2966527 0.0441622 -0.0507011
18 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
9
1 0.0834726
2 0.5419668
3 0.0000000
4 0.4713631
5 -0.3132541
6 0.0000000
7 -0.5655668
8 -0.2376820
9 0.0000000
10 0.0069329
11 0.0320802
12 0.0000000
13 0.0270333
14 -0.0146830
15 0.0000000
16 -0.0232351
17 -0.0084279
18 0.0000000
Doing optimization in 9 symmetrical displacement coordinates
Computing numerical gradient for displacement coordinate 1
----- End of Example 2
----- Example 3
This Molpro2002.3 job is running on host:
op22th10
---------------
---------------
MPP nodes nproc
op22th10 1
ga_uses_ma=true, calling ma_init with heap size 8010000 determined by size of -G / nprocs
Primary working directories: /usr/scratch/dima/c3nh4-start1.9824.scratch
Secondary working directories: /usr/scratch/dima/c3nh4-start1.9824.scratch
blaslib=atlas
MPP tuning parameters: Latency= 1000 Microseconds, Broadcast speed= 20 MB/sec
default implementation of scratch files=df
***,
Including file /ds20th/san/users/dima/MY-EXECS/molpro2002-opterons/molpro-mpp-Linux-i686-i4-2002.6/molproi.rc
***,comment
memory,100,m
basis,vdz
geomtyp=xyz
geometry={
8
text
N1,0.964500,0.002760,0.0
C2,-0.038260,1.010090,0.0
C3,-1.035690,-0.002950,0.0
C4,-0.032200,-1.020300,0.0
H5,1.984500,0.005530,0.0
H6,-0.041150,2.100190,0.0
H7,-2.135880,-0.005930,0.0
H8,-0.029280,-2.100600,0.0
}
hf
wf,28,1,2
occ,12,3
closed,12,1
multi
occ,12,4
closed,12,0
pspace,5.0
maxiter,200
! --- 1A ---
wf,28,1,0
state,7
! --- 3A ---
wf,28,1,2
state,5
! --- 5A ---
wf,28,1,4
state,1
geomvar=energy(12)
opt,startcmd=multi,numerical
variable,geomvar
coord,,bmat
Variables initialized (303), CPU time= 0.00 sec
Default parameters read. Elapsed time= 0.10 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University of Birmingham, 1997
Version 2002.6 linked 7 Nov 2003 10:22:41
**********************************************************************************************************************************
LABEL * COMMENT
Linux-2.6.5-7.108-smp/op22th10(x86_64) 32 bit mpp version DATE: 24-Oct-04 TIME: 07:16:39
**********************************************************************************************************************************
Installed patches: cidps_orthp configure_xeon darwin_conf dft_orbital_hi enest_dummy fujitsu-ssl2
fujitsu_conf ga_conflict2 ia64root_check merge_orbdom mkl60 modelopt
molden_orbital_normalization mpputil mxm_fujitsu nec_parse opteron2 patcher_printf
posinp pseudo_libmol2 readop_multipole_nps sun_forte8
**********************************************************************************************************************************
SETTING BASIS = VDZ
SETTING GEOMTYP = XYZ
Variable memory set to 100000000 words, buffer space 230000 words
Using spherical harmonics
Library entry N S cc-pVDZ selected for orbital group 1
Library entry N P cc-pVDZ selected for orbital group 1
Library entry N D cc-pVDZ selected for orbital group 1
Library entry C S cc-pVDZ selected for orbital group 2
Library entry C P cc-pVDZ selected for orbital group 2
Library entry C D cc-pVDZ selected for orbital group 2
Library entry H S cc-pVDZ selected for orbital group 3
Library entry H P cc-pVDZ selected for orbital group 3
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group Cs
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 N1 7.00 1.822640716 0.005215644 0.000000000
2 C2 6.00 -0.072300916 1.908793324 0.000000000
3 C3 6.00 -1.957170309 -0.005574692 0.000000000
4 C4 6.00 -0.060849177 -1.928087426 0.000000000
5 H5 1.00 3.750161224 0.010450185 0.000000000
6 H6 1.00 -0.077762224 3.968783624 0.000000000
7 H7 1.00 -4.036227944 -0.011206075 0.000000000
8 H8 1.00 -0.055331177 -3.969558412 0.000000000
Bond lengths in Bohr (Angstrom)
1--2 2.685965706 1--3 3.779826427 1--4 2.699110027 1--5 1.927527616 2--3 2.686547511
(1.421351943) (2.000198150) (1.428307619) (1.020003761) (1.421659821)
2--4 3.836897840 2--6 2.059997539 3--4 2.700386834 3--7 2.079065262 4--8 2.041478443
(2.030399043) (1.090103831) (1.428983276) (1.100194036) (1.080303946)
Bond angles
1--2--3 89.42488080 1--2--4 44.69872931 1--2--6 135.28216182 1--3--2 45.28129229
1--3--4 45.55652236 1--3--7 179.99162882 1--4--2 44.42327929 1--4--3 88.85931315
1--4--8 135.59286054 2--1--3 45.29382692 2--1--4 90.87799140 2--1--5 134.71413957
2--3--4 90.83781465 2--3--7 134.71033654 2--4--3 44.43603386 2--4--8 179.98386017
3--1--4 45.58416448 3--1--5 179.99203351 3--2--4 44.72615149 3--2--6 135.29295738
3--4--8 135.54782631 4--1--5 134.40786903 4--2--6 179.98089113 4--3--7 134.45184882
NUCLEAR CHARGE: 29
NUMBER OF PRIMITIVE AOS: 136
NUMBER OF SYMMETRY AOS: 132
NUMBER OF CONTRACTIONS: 76 ( 56A' + 20A" )
NUMBER OF CORE ORBITALS: 4 ( 4A' + 0A" )
NUMBER OF VALENCE ORBITALS: 20 ( 16A' + 4A" )
NUCLEAR REPULSION ENERGY 107.49567799
<------------------------ skipped ---------------------------->
**********************************************************************************************************************************
SETTING GEOMVAR = -169.69755918 HARTREE
PROGRAM * OPT (Geometry optimization step) Author: F. Eckert
Optimizing variable GEOMVAR; current value: -169.69755918 HARTREE
symmetric vibrational displacements
1 2 3 4 5 6 7 8
1 0.2054758 -0.0007699 -0.0025493 0.0727729 -0.2010844 0.0021809 -0.0329180 -0.0193991
2 0.0009448 0.2318689 0.4510855 0.0004515 0.0007603 0.3167942 0.0290074 -0.2672083
3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
4 0.2478427 0.0058697 -0.4503016 -0.0076967 -0.3166394 -0.0008146 -0.1029017 -0.4254628
5 0.0011551 0.2049134 0.0028837 -0.0809044 -0.0147826 0.2071845 0.0523889 -0.2343302
6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
7 0.2052014 -0.0007948 -0.0000163 -0.0797530 -0.1795578 0.0080246 -0.0998138 -0.0306143
8 0.0004235 0.2647682 -0.4416949 0.0000004 -0.0017837 0.3280976 0.0290680 0.6422218
9 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10 0.2490002 -0.0072844 0.4523922 -0.0081467 -0.3170031 0.0183020 -0.1010861 0.4659552
11 0.0003889 0.2046165 0.0055462 0.0804714 0.0131862 0.2137361 -0.0146865 -0.2236522
12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
13 0.1579934 0.0019118 0.0001299 0.5132266 0.7023532 0.0246941 -0.2802688 0.0035448
14 0.0005409 -0.5616652 -0.2530148 0.0017737 0.0025172 0.0538668 0.0040143 -0.0400873
15 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
16 -0.6084142 0.0448450 0.2009411 0.0026178 -0.0507525 0.0035180 -0.0150536 -0.0478347
17 -0.0034296 0.1539156 0.0066533 -0.4845344 0.1687646 -0.5436203 -0.5306663 0.0339969
18 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
19 0.1539622 0.0012535 -0.0011805 -0.4929071 0.4130143 -0.0587197 0.6500168 0.0044350
20 -0.0001748 -0.6521831 0.2229675 -0.0010483 0.0007435 0.0544288 0.0063575 0.0565004
21 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
22 -0.6110616 -0.0450308 -0.1994155 -0.0001137 -0.0503303 0.0028146 -0.0179748 0.0493759
23 0.0001513 0.1537658 0.0055734 0.4837901 -0.1694055 -0.6304878 0.4245166 0.0325590
24 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
9 10 11 12
1 0.5210182 0.0307702 0.4798484 0.5318974
2 0.0057084 0.6250676 -0.0565306 0.0026969
3 0.0000000 0.0000000 0.0000000 0.0000000
4 -0.4651111 0.2200314 -0.0137378 -0.0185907
5 -0.0403045 -0.5310268 -0.4574345 0.4820536
6 0.0000000 0.0000000 0.0000000 0.0000000
7 0.5578448 -0.0582505 -0.4740840 -0.4939493
8 0.0339628 0.2013777 -0.0262342 -0.0003055
9 0.0000000 0.0000000 0.0000000 0.0000000
10 -0.4326822 -0.1951103 0.0155828 -0.0156247
11 -0.0058305 -0.4337242 0.5540191 -0.4848048
12 0.0000000 0.0000000 0.0000000 0.0000000
13 -0.0761959 -0.0070383 -0.0847331 0.0334338
14 -0.0009231 0.0399734 -0.0039054 0.0002263
15 0.0000000 0.0000000 0.0000000 0.0000000
16 -0.0208649 0.0213034 -0.0020420 -0.0006072
17 -0.0008114 0.0578238 0.0700463 0.0365538
18 0.0000000 0.0000000 0.0000000 0.0000000
19 -0.0659839 0.0089881 0.0775949 -0.0361642
20 0.0021626 -0.0024964 -0.0001997 0.0000253
21 0.0000000 0.0000000 0.0000000 0.0000000
22 -0.0180250 -0.0206939 0.0015708 -0.0003950
23 0.0060357 0.0430049 -0.0797609 -0.0364456
24 0.0000000 0.0000000 0.0000000 0.0000000
Doing optimization in 12 symmetrical displacement coordinates
Computing numerical gradient for displacement coordinate 1
----- End of Example 3
----- Example 4
This Molpro2002.3 job is running on host:
op22th10
---------------
---------------
MPP nodes nproc
op22th10 1
ga_uses_ma=true, calling ma_init with heap size 8010000 determined by size of -G / nprocs
Primary working directories: /usr/scratch/dima/c3nh4-start2.9830.scratch
Secondary working directories: /usr/scratch/dima/c3nh4-start2.9830.scratch
blaslib=atlas
MPP tuning parameters: Latency= 1000 Microseconds, Broadcast speed= 20 MB/sec
default implementation of scratch files=df
***,
Including file /ds20th/san/users/dima/MY-EXECS/molpro2002-opterons/molpro-mpp-Linux-i686-i4-2002.6/molproi.rc
***,comment
memory,100,m
basis,vdz
geomtyp=xyz
geometry={
8
text
N1,0.864500,0.002760,0.0
C2,-0.038260,1.010090,0.0
C3,-1.035690,-0.002950,0.0
C4,-0.032200,-1.020300,0.0
H5,1.984500,0.105530,0.0
H6,-0.141150,2.100190,0.0
H7,-2.235880,-0.005930,0.0
H8,-0.129280,-2.100600,0.0
}
hf
wf,28,1,2
occ,12,3
closed,12,1
multi
occ,12,4
closed,12,0
pspace,5.0
maxiter,200
! --- 1A ---
wf,28,1,0
state,7
! --- 3A ---
wf,28,1,2
state,5
! --- 5A ---
wf,28,1,4
state,1
geomvar=energy(12)
opt,startcmd=multi,numerical
variable,geomvar
coord,,bmat
Variables initialized (303), CPU time= 0.00 sec
Default parameters read. Elapsed time= 0.32 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University of Birmingham, 1997
Version 2002.6 linked 7 Nov 2003 10:22:41
**********************************************************************************************************************************
LABEL * COMMENT
Linux-2.6.5-7.108-smp/op22th10(x86_64) 32 bit mpp version DATE: 24-Oct-04 TIME: 07:16:40
**********************************************************************************************************************************
Installed patches: cidps_orthp configure_xeon darwin_conf dft_orbital_hi enest_dummy fujitsu-ssl2
fujitsu_conf ga_conflict2 ia64root_check merge_orbdom mkl60 modelopt
molden_orbital_normalization mpputil mxm_fujitsu nec_parse opteron2 patcher_printf
posinp pseudo_libmol2 readop_multipole_nps sun_forte8
**********************************************************************************************************************************
SETTING BASIS = VDZ
SETTING GEOMTYP = XYZ
Variable memory set to 100000000 words, buffer space 230000 words
Using spherical harmonics
Library entry N S cc-pVDZ selected for orbital group 1
Library entry N P cc-pVDZ selected for orbital group 1
Library entry N D cc-pVDZ selected for orbital group 1
Library entry C S cc-pVDZ selected for orbital group 2
Library entry C P cc-pVDZ selected for orbital group 2
Library entry C D cc-pVDZ selected for orbital group 2
Library entry H S cc-pVDZ selected for orbital group 3
Library entry H P cc-pVDZ selected for orbital group 3
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group Cs
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 N1 7.00 1.633668117 0.005215644 0.000000000
2 C2 6.00 -0.072300916 1.908793324 0.000000000
3 C3 6.00 -1.957170309 -0.005574692 0.000000000
4 C4 6.00 -0.060849177 -1.928087426 0.000000000
5 H5 1.00 3.750161224 0.199422784 0.000000000
6 H6 1.00 -0.266734823 3.968783624 0.000000000
7 H7 1.00 -4.225200543 -0.011206075 0.000000000
8 H8 1.00 -0.244303776 -3.969558412 0.000000000
Bond lengths in Bohr (Angstrom)
1--2 2.556156945 1--3 3.590854638 1--4 2.570807192 1--5 2.125384550 2--3 2.686547511
(1.352660100) (1.900198579) (1.360412678) (1.124705149) (1.421659821)
2--4 3.836897840 2--6 2.069145858 3--4 2.700386834 3--7 2.268037225 4--8 2.049697386
(2.030399043) (1.094944913) (1.428983276) (1.200193700) (1.084653224)
Bond angles
1--2--3 86.42155122 1--2--4 41.69539973 1--2--6 143.52552926 1--3--2 45.27268459
1--3--4 45.56513005 1--3--7 179.97009054 1--4--2 41.40518938 1--4--3 85.84122324
1--4--8 143.90084854 2--1--3 48.30576419 2--1--4 96.89941089 2--1--5 126.62368878
2--3--4 90.83781465 2--3--7 134.69740595 2--4--3 44.43603386 2--4--8 174.69396208
3--1--4 48.59364670 3--1--5 174.92945297 3--2--4 44.72615149 3--2--6 130.05291952
3--4--8 130.25792821 4--1--5 136.47690033 4--2--6 174.77907101 4--3--7 134.46477940
NUCLEAR CHARGE: 29
NUMBER OF PRIMITIVE AOS: 136
NUMBER OF SYMMETRY AOS: 132
NUMBER OF CONTRACTIONS: 76 ( 56A' + 20A" )
NUMBER OF CORE ORBITALS: 4 ( 4A' + 0A" )
NUMBER OF VALENCE ORBITALS: 20 ( 16A' + 4A" )
NUCLEAR REPULSION ENERGY 108.98080422
<------------------------ skipped ---------------------------->
**********************************************************************************************************************************
SETTING GEOMVAR = -169.65270818 HARTREE
PROGRAM * OPT (Geometry optimization step) Author: F. Eckert
Optimizing variable GEOMVAR; current value: -169.65270818 HARTREE
symmetric vibrational displacements
1 2 3 4 5 6 7 8
1 0.2020249 0.0356615 -0.0076190 -0.0123612 0.0704400 0.1617451 -0.0019340 -0.0901650
2 -0.0504809 0.2158324 -0.0344256 0.4344538 0.0065174 -0.0859519 0.2846251 -0.1258385
3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
4 0.2299744 0.0704303 -0.0963462 -0.4633279 -0.0056794 0.2694898 -0.0149123 -0.1917243
5 -0.0428564 0.2033781 -0.0208505 0.0126843 -0.0777703 -0.0221638 0.2194281 -0.0714569
6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
7 0.2050057 0.0411267 -0.0111580 -0.0018902 -0.0815221 0.1394345 -0.0276700 -0.1543032
8 -0.0625784 0.2634119 0.0081104 -0.4399521 0.0020034 -0.0668235 0.2723045 -0.1245543
9 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10 0.2564707 0.0306879 0.0699848 0.4637871 -0.0093546 0.2785213 0.0073641 -0.2011893
11 -0.0522073 0.1973856 -0.0180404 0.0103857 0.0778151 -0.0762142 0.1787008 -0.1060438
12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
13 0.1416740 0.0676862 -0.0354203 0.0141567 0.4933810 -0.7307143 -0.2320226 -0.0081934
14 0.1672258 -0.5602128 0.4976999 -0.2789633 0.0250782 -0.0538917 0.0337071 -0.0193613
15 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
16 -0.5602840 -0.1176573 0.5535478 0.1775612 0.0221841 0.0471334 0.0332013 -0.0292415
17 -0.0667806 0.1454218 0.0161105 0.0237841 -0.5023675 -0.1060619 -0.7473847 -0.1313836
18 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
19 0.1469485 0.0342944 -0.0056563 -0.0042492 -0.5064402 -0.2283510 0.2517501 0.6851915
20 0.1130372 -0.6235835 -0.4576864 0.2161970 -0.0028958 -0.0125536 0.0470800 -0.0169160
21 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
22 -0.6218141 -0.1622297 -0.4673329 -0.1736765 0.0169912 0.0627410 -0.0157766 -0.0103746
23 -0.0053593 0.1583666 0.0090821 0.0214105 0.4716195 0.4236605 -0.2884609 0.5955545
24 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
9 10 11 12 13
1 -0.3285781 0.5277451 -0.3878665 0.0155599 0.5062434
2 -0.2237067 -0.1507483 -0.0561128 -0.6423723 0.0082385
3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
4 -0.1257086 -0.6116339 -0.1212689 -0.1796775 -0.0065433
5 -0.1522569 -0.2033823 0.5041676 0.4564058 0.4941884
6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
7 -0.2634672 0.3595343 0.5801929 -0.0531279 -0.4922955
8 0.5533053 0.3561467 0.0103885 -0.1987963 -0.0016413
9 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10 0.6001442 -0.1201274 -0.0688367 0.2024813 -0.0075334
11 -0.2336353 -0.0162382 -0.4618758 0.5074149 -0.5020001
12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
13 0.0647083 -0.0812931 0.0713588 0.0088703 0.0352743
14 -0.0262571 -0.0301819 0.0042879 -0.0357478 0.0010529
15 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
16 -0.0335592 -0.0433569 0.0006714 -0.0138381 0.0003345
17 0.0184141 0.0140180 -0.0760364 -0.0381805 0.0350510
18 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
19 0.0342165 -0.0430766 -0.0795738 0.0060064 -0.0357893
20 0.0459916 0.0299901 0.0012480 0.0011047 -0.0000858
21 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
22 0.0522442 0.0122083 0.0053227 0.0137257 0.0003093
23 0.0181450 0.0003959 0.0739331 -0.0498285 -0.0348036
24 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Doing optimization in 13 symmetrical displacement coordinates
Computing numerical gradient for displacement coordinate 1
----- End of Example 4
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