1
******************************************************************************
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PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:20:05 2008
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-----------------------------------------------------------------------
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PSI3: An Open-Source Ab Initio Electronic Structure Package
8
T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
9
M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
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and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
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-----------------------------------------------------------------------
13
PSI3 will perform a RHF CASSCF optimization via analytic gradients.
15
The following programs will be executed:
30
******************************************************************************
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tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:20:06 2008
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LABEL = 6-31G** CASSCF H2O
43
Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
44
Coordinates after reading z-matrices
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1 0.0000000 0.0000000 0.0000000
49
2 0.0000000 0.0000000 1.8897260
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3 1.8405477 0.0000000 -0.4283089
52
-Geometry before Center-of-Mass shift (a.u.):
54
------------ ----------------- ----------------- -----------------
55
OXYGEN 0.000000000000 0.000000000000 0.000000000000
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HYDROGEN 0.000000000000 0.000000000000 1.889725988579
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HYDROGEN 1.840547697619 0.000000000000 -0.428308866009
60
-Rotational constants (cm-1) :
61
A = 24.35463 B = 13.63610 C = 8.74166
62
It is an asymmetric top.
64
-Geometry after Center-of-Mass shift and reorientation (a.u.):
66
------------ ----------------- ----------------- -----------------
67
OXYGEN 0.000000000000 -0.131510165113 0.000000000000
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HYDROGEN 1.479940996653 1.043580877461 -0.000000000000
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HYDROGEN -1.479940996653 1.043580877461 -0.000000000000
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-SYMMETRY INFORMATION:
73
Computational point group is C2v
74
Number of irr. rep. = 4
76
Number of unique atoms = 2
81
-Basis set on unique center 1:
82
( (S ( 5484.67166000 0.00183107)
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( 825.23494600 0.01395017)
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( 188.04695800 0.06844508)
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( 52.96450000 0.23271434)
86
( 16.89757040 0.47019290)
87
( 5.79963534 0.35852085) )
88
(S ( 15.53961625 -0.11077755)
89
( 3.59993359 -0.14802626)
90
( 1.01376175 1.13076701) )
91
(S ( 0.27000582 1.00000000) )
92
(P ( 15.53961625 0.07087427)
93
( 3.59993359 0.33975284)
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( 1.01376175 0.72715858) )
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(P ( 0.27000582 1.00000000) )
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(D ( 0.80000000 1.00000000) )
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-Basis set on unique center 2:
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( (S ( 18.73113696 0.03349460)
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( 2.82539437 0.23472695)
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( 0.64012169 0.81375733) )
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(S ( 0.16127776 1.00000000) )
104
(P ( 1.10000000 1.00000000) )
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-BASIS SET INFORMATION:
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Total number of shells = 12
110
Number of primitives = 20
122
-Unique atoms in the canonical coordinate system (a.u.):
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------------ ----------------- ----------------- -----------------
125
OXYGEN 0.000000000000 0.000000000000 -0.131510165113
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HYDROGEN -0.000000000000 1.479940996653 1.043580877461
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-Geometry in the canonical coordinate system (a.u.):
131
------------ ----------------- ----------------- -----------------
132
OXYGEN 0.000000000000 0.000000000000 -0.131510165113
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HYDROGEN -0.000000000000 1.479940996653 1.043580877461
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HYDROGEN -0.000000000000 -1.479940996653 1.043580877461
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-Geometry in the canonical coordinate system (Angstrom):
139
------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 -0.069592187390
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HYDROGEN -0.000000000000 0.783151105291 0.552239257844
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HYDROGEN -0.000000000000 -0.783151105291 0.552239257844
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-Geometry in the reference coordinate system (a.u.):
147
------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 -0.131510165113
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HYDROGEN -0.000000000000 1.479940996653 1.043580877461
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HYDROGEN -0.000000000000 -1.479940996653 1.043580877461
153
--------------------------------------------------------------------------
155
Nuclear Repulsion Energy (a.u.) = 8.804687290999
157
-The Interatomic Distances in angstroms:
162
2 1.0000000 0.0000000
163
3 1.0000000 1.5663022 0.0000000
165
Note: To print *all* bond angles, out-of-plane
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angles, and torsion angles set print = 3
169
******************************************************************************
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tstop called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:20:06 2008
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user time = 0.04 seconds = 0.00 minutes
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system time = 0.00 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:20:06 2008
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--------------------------------------------
181
CINTS: An integrals program written in C
182
Justin T. Fermann and Edward F. Valeev
183
--------------------------------------------
188
Integral tolerance = 1e-15
189
Max. memory to use = 2500000 double words
190
Number of threads = 1
191
LIBINT's real type length = 64 bit
193
-CALCULATION CONSTANTS:
194
Label = 6-31G** CASSCF H2O
196
Number of atomic orbitals = 25
197
Number of symmetry orbitals = 25
198
Maximum AM in the basis = 2
200
-SYMMETRY INFORMATION;
201
Computational point group = C2v
204
Wrote 13617 two-electron integrals to IWL file 33
206
******************************************************************************
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tstop called on augustus.chemistry.gatech.edu
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user time = 0.01 seconds = 0.00 minutes
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system time = 0.00 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:20:06 2008
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------------------------------------------
220
CSCF3.0: An SCF program written in C
222
Written by too many people to mention here
224
------------------------------------------
226
I think the multiplicity is 1.
227
If this is wrong, please specify the MULTP keyword
229
label = 6-31G** CASSCF H2O
240
nuclear repulsion energy 8.8046872909987
241
first run, so defaulting to core-hamiltonian guess
243
level shift = 0.100000
245
level shifting will stop after 10 cycles
246
diis scale factor = 1.000000
247
iterations before extrapolation = 0
248
6 error matrices will be kept
250
keeping integrals in 114320 bytes of core
252
The lowest eigenvalue of the overlap matrix was 2.336125e-02
254
Using core guess to determine occupations
257
Symmetry block: A1 A2 B1 B2
261
reading integrals in the IWL format from files 33,35,36,37
262
wrote 6516 integrals to file92
264
iter total energy delta E delta P diiser
265
1 -68.3548843162 7.715957e+01 0.000000e+00 0.000000e+00
266
2 -71.3777628421 3.022879e+00 1.399601e-01 1.175783e+00
267
3 -75.8950385812 4.517276e+00 1.321230e-01 8.860959e-01
268
4 -76.0105072924 1.154687e-01 3.342620e-03 1.777807e-01
269
5 -76.0171082477 6.600955e-03 1.087341e-03 3.660637e-02
270
6 -76.0172750266 1.667789e-04 1.631839e-04 1.105642e-02
271
7 -76.0172961424 2.111579e-05 8.028996e-05 3.795642e-03
272
8 -76.0172965569 4.145115e-07 1.112082e-05 3.044370e-04
273
9 -76.0172965711 1.418182e-08 3.058291e-06 6.058786e-05
274
10 -76.0172965718 7.222667e-10 7.688486e-07 1.135728e-05
275
11 -76.0172965718 1.453770e-11 8.776689e-08 1.414942e-06
276
12 -76.0172965718 2.188472e-12 4.924212e-08 5.031535e-07
277
13 -76.0172965718 0.000000e+00 4.096309e-09 3.847156e-08
278
14 -76.0172965718 1.421085e-14 5.212206e-10 9.017730e-09
279
15 -76.0172965718 5.684342e-14 1.019475e-10 4.425818e-09
280
16 -76.0172965718 -4.263256e-14 1.512737e-11 3.058840e-10
282
Orbital energies (a.u.):
284
Doubly occupied orbitals
285
1A1 -20.568999 2A1 -1.320609 1B2 -0.678724
286
3A1 -0.563930 1B1 -0.495004
290
4A1 0.202466 2B2 0.292719 3B2 0.981164
291
5A1 1.056318 6A1 1.129179 2B1 1.168639
292
4B2 1.294985 7A1 1.413596 1A2 1.802875
293
8A1 1.806916 3B1 1.918871 9A1 2.513249
294
5B2 2.537822 6B2 2.713577 2A2 2.921065
295
4B1 2.947486 10A1 3.291755 11A1 3.620730
296
7B2 3.874917 12A1 4.077741
299
* SCF total energy = -76.017296571842
300
kinetic energy = 75.657182102721
301
nuc. attr. energy = -198.046615211838
302
elec. rep. energy = 46.372136537275
303
potential energy = -151.674478674563
304
virial theorem = 1.995262729861
305
wavefunction norm = 1.000000000000
306
******************************************************************************
307
tstop called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:20:06 2008
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user time = 0.01 seconds = 0.00 minutes
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system time = 0.00 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
313
******************************************************************************
314
tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:20:06 2008
318
*******************************************************
323
*******************************************************
327
******************************************************************************
328
tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:20:06 2008
332
*******************************************************
338
*******************************************************
342
Note: Calculation requested is a full CI.
343
Resetting EX_LVL to 8 and turning on all excitations
347
EX LVL = 8 H0 BLOCKSIZE = 400
348
VAL EX LVL = 0 H0 GUESS SIZE= 400
349
H0COUPLINGSIZE= 0 H0 COUPLING = no
350
NPRINT = 20 MAX DET = 10000
351
MAXITER = 12 FREEZE CORE = yes
352
NUM ROOTS = 1 ICORE = 1
354
CONV = 0.001 MIXED = yes
355
E CONV = 8 MIXED4 = yes
356
OEI FILE = 35 R4S = no
357
OEI ERASE = no REPL OTF = no
358
TEI FILE = 72 DIAG METHOD = SEM
359
PRECONDITIONER= DAVIDSON UPDATE = DAVIDSON
360
S = 0.000000 Ms0 = yes
361
TEI ERASE = no MAXNVECT = 13
362
RESTART = no RESTART VECS = 0
363
GUESS VECTOR = D FILE OPENTYPE = NONE
365
COLLAPSE SIZE = 1 HD AVE = EVANGELISTI
366
LSE = no LSE ITER = 0
367
HD OTF = yes NO DFILE = no
368
MPN = no MPN SCHMIDT = no
370
WIGNER = no ZERO BLOCKS = no
371
PERT Z = 1.0000 ROOT = 0
372
PTHREADS = no NTHREADS = 1
373
EXPORT VECTOR = no NUM EXPORT = 0
374
FILTER_GUESS = no SF_RESTRICT = no
375
OPDM = yes TRANS DENSITY= no
379
EX_TYPE = 1 1 1 1 1 1 1 1
380
STATE AVERAGE = 1(1.00)
381
STATE AVERAGE = 1(1.00)
385
ORBS IN CI = 6 NUM ALP EXPL = 4
386
FROZEN CORE = 1 NUM BET = 5
387
RESTR CORE = 0 NUM BET EXPL = 4
389
RAS1 LVL = -1 A RAS3 MAX = 0
390
RAS1 MIN = 2 B RAS3 MAX = 0
391
A RAS1 LVL = -1 RAS4 LVL = 6
392
A RAS1 MIN = 1 A RAS4 MAX = 0
393
A RAS1 MAX = 1 B RAS4 MAX = 0
394
B RAS1 LVL = -1 RAS4 MAX = 0
395
B RAS1 MIN = 1 A RAS34 MAX = 0
396
B RAS1 MAX = 1 B RAS34 MAX = 0
397
RAS3 LVL = 6 RAS34 MAX = 0
402
FROZEN DOCC = 1 0 0 0
403
FROZEN UOCC = 8 2 3 5
408
*******************************************************
411
There are 15 alpha strings
412
There are 15 beta strings
413
CI space contains 4 blocks
415
CI space requires 65 determinants
417
Check SCF Energy from 1- and 2-electron integrals
419
SCF Energy (ref): -76.0172965718
420
Nuclear repulsion energy: 8.8046872910
421
One-electron energy: -41.0924073951
422
Two-electron energy: 17.4879358141
423
Frozen core energy: -61.2175122819
424
Total electronic energy: -84.8219838628
425
Total SCF energy: -76.0172965718
427
CI vector/subblock length = 65
429
*** H0 Block Eigenvalue = -76.02993402
431
Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
432
Energy convergence = 0.00316228
433
RMS CI vector convergence = 0.001
435
D file contains 0 not 1 vectors. Attempting H0block guess.
436
Using 1 initial trial vectors
437
Iter 0 Root 1 = -76.029934018 Delta_E -2.362E+01 Delta_C 1.845E-13
438
Warning: Norm of correction (root 0) is < 1.0E-13
439
Iter 1 Root 1 = -76.029934018 Delta_E 0.000E+00 Delta_C 1.935E-12 c
441
* ROOT 1 CI total energy = -76.0299340181545
444
The 20 most important determinants
446
1 -0.995549 ( 3, 3) 2A1 X 3A1 X 1B1 X 1B2 X
447
2 0.047925 ( 6, 6) 2A1 X 3A1 X 1B1 X 2B2 X
448
3 0.028911 ( 4, 6) 2A1 X 3A1 B 4A1 A 1B1 X 1B2 A 2B2 B
449
4 0.028911 ( 6, 4) 2A1 X 3A1 A 4A1 B 1B1 X 1B2 B 2B2 A
450
5 0.027691 ( 4, 4) 2A1 X 4A1 X 1B1 X 1B2 X
451
6 0.018759 ( 5, 6) 2A1 B 3A1 X 4A1 A 1B1 X 1B2 A 2B2 B
452
7 0.018759 ( 6, 5) 2A1 A 3A1 X 4A1 B 1B1 X 1B2 B 2B2 A
453
8 0.018141 ( 9, 9) 2A1 X 3A1 X 4A1 X 1B1 X
454
9 0.016772 ( 4, 5) 2A1 A 3A1 B 4A1 X 1B1 X 1B2 X
455
10 0.016772 ( 5, 4) 2A1 B 3A1 A 4A1 X 1B1 X 1B2 X
456
11 0.015764 ( 10, 10) 2A1 X 1B1 X 1B2 X 2B2 X
457
12 0.015464 ( 3, 7) 2A1 X 3A1 A 4A1 B 1B1 X 1B2 A 2B2 B
458
13 0.015464 ( 7, 3) 2A1 X 3A1 B 4A1 A 1B1 X 1B2 B 2B2 A
459
14 0.014888 ( 5, 5) 3A1 X 4A1 X 1B1 X 1B2 X
460
15 -0.013447 ( 9, 10) 2A1 X 3A1 A 4A1 A 1B1 X 1B2 B 2B2 B
461
16 -0.013447 ( 10, 9) 2A1 X 3A1 B 4A1 B 1B1 X 1B2 A 2B2 A
462
17 -0.012904 ( 3, 4) 2A1 X 3A1 A 4A1 B 1B1 X 1B2 X
463
18 -0.012904 ( 4, 3) 2A1 X 3A1 B 4A1 A 1B1 X 1B2 X
464
19 0.011681 ( 3, 8) 2A1 A 3A1 X 4A1 B 1B1 X 1B2 A 2B2 B
465
20 0.011681 ( 8, 3) 2A1 B 3A1 X 4A1 A 1B1 X 1B2 B 2B2 A
470
Wrote MO-basis OPDM 1 to disk
471
Wrote MO-basis OPDM to disk
474
Total Time (s) %Time %Relative
475
-----------------------------------------------------
485
"A good bug is a dead bug"
489
"I didn't write FORTRAN. That's the problem."
493
******************************************************************************
494
tstop called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:20:07 2008
497
user time = 0.01 seconds = 0.00 minutes
498
system time = 0.00 seconds = 0.00 minutes
499
total time = 1 seconds = 0.02 minutes
500
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
501
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
503
Trace of one-pdm = 10.000000000000
504
Trace of two-pdm = 45.000000000000
506
D E T C A S: C. David Sherrill, April 27 1998
507
Forming approximate diagonal orbital Hessian
509
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
510
Attempting to use 1 previous converged vectors
511
Iter 0 Root 1 = -76.058984723 Delta_E -2.365E+01 Delta_C 1.529E-01
512
Iter 1 Root 1 = -76.069505661 Delta_E -1.052E-02 Delta_C 3.908E-02
513
Iter 2 Root 1 = -76.070055011 Delta_E -5.494E-04 Delta_C 4.994E-03
514
Iter 3 Root 1 = -76.070067107 Delta_E -1.210E-05 Delta_C 1.017E-03
515
Iter 4 Root 1 = -76.070067571 Delta_E -4.641E-07 Delta_C 2.302E-04 c
517
* ROOT 1 CI total energy = -76.0700675712715
519
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
520
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
522
Trace of one-pdm = 10.000000000000
523
Trace of two-pdm = 45.000000000000
525
D E T C A S: C. David Sherrill, April 27 1998
527
... calculation continuing ...
528
Forming approximate diagonal orbital Hessian
530
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
531
Attempting to use 1 previous converged vectors
532
Iter 0 Root 1 = -76.072878626 Delta_E -2.366E+01 Delta_C 1.108E-02
533
Iter 1 Root 1 = -76.072938749 Delta_E -6.012E-05 Delta_C 1.918E-03
534
Iter 2 Root 1 = -76.072940180 Delta_E -1.430E-06 Delta_C 4.603E-04 c
536
* ROOT 1 CI total energy = -76.0729401795207
538
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
539
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
541
Trace of one-pdm = 10.000000000000
542
Trace of two-pdm = 45.000000000000
544
D E T C A S: C. David Sherrill, April 27 1998
546
... calculation continuing ...
547
Forming approximate diagonal orbital Hessian
549
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
550
Attempting to use 1 previous converged vectors
551
Iter 0 Root 1 = -76.073541057 Delta_E -2.366E+01 Delta_C 5.397E-03
552
Iter 1 Root 1 = -76.073554732 Delta_E -1.367E-05 Delta_C 2.143E-03
553
Iter 2 Root 1 = -76.073556896 Delta_E -2.164E-06 Delta_C 3.868E-04
554
Iter 3 Root 1 = -76.073556955 Delta_E -5.994E-08 Delta_C 1.014E-04 c
556
* ROOT 1 CI total energy = -76.0735569554941
558
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
559
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
561
Trace of one-pdm = 10.000000000000
562
Trace of two-pdm = 45.000000000000
564
D E T C A S: C. David Sherrill, April 27 1998
566
... calculation continuing ...
567
Forming approximate diagonal orbital Hessian
569
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
570
Attempting to use 1 previous converged vectors
571
Iter 0 Root 1 = -76.073729242 Delta_E -2.366E+01 Delta_C 3.179E-03
572
Iter 1 Root 1 = -76.073734672 Delta_E -5.430E-06 Delta_C 1.218E-03
573
Iter 2 Root 1 = -76.073735356 Delta_E -6.838E-07 Delta_C 3.198E-04
574
Iter 3 Root 1 = -76.073735397 Delta_E -4.091E-08 Delta_C 8.202E-05 c
576
* ROOT 1 CI total energy = -76.0737353966676
578
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
579
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
581
Trace of one-pdm = 10.000000000000
582
Trace of two-pdm = 45.000000000000
584
D E T C A S: C. David Sherrill, April 27 1998
586
... calculation continuing ...
587
Forming approximate diagonal orbital Hessian
589
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
590
Attempting to use 1 previous converged vectors
591
Iter 0 Root 1 = -76.073815003 Delta_E -2.367E+01 Delta_C 3.918E-03
592
Iter 1 Root 1 = -76.073824403 Delta_E -9.400E-06 Delta_C 1.517E-03
593
Iter 2 Root 1 = -76.073825442 Delta_E -1.039E-06 Delta_C 4.525E-04
594
Iter 3 Root 1 = -76.073825525 Delta_E -8.311E-08 Delta_C 1.221E-04
595
Iter 4 Root 1 = -76.073825530 Delta_E -5.206E-09 Delta_C 2.031E-05 c
597
* ROOT 1 CI total energy = -76.0738255304261
599
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
600
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
602
Trace of one-pdm = 10.000000000000
603
Trace of two-pdm = 45.000000000000
605
D E T C A S: C. David Sherrill, April 27 1998
607
... calculation continuing ...
608
Forming approximate diagonal orbital Hessian
610
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
611
Attempting to use 1 previous converged vectors
612
Iter 0 Root 1 = -76.073835390 Delta_E -2.368E+01 Delta_C 6.159E-04
613
Iter 1 Root 1 = -76.073835677 Delta_E -2.874E-07 Delta_C 1.648E-04
614
Iter 2 Root 1 = -76.073835689 Delta_E -1.154E-08 Delta_C 4.254E-05 c
616
* ROOT 1 CI total energy = -76.0738356887862
618
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
619
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
621
Trace of one-pdm = 10.000000000000
622
Trace of two-pdm = 45.000000000000
624
D E T C A S: C. David Sherrill, April 27 1998
626
... calculation continuing ...
627
Forming approximate diagonal orbital Hessian
629
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
630
Attempting to use 1 previous converged vectors
631
Iter 0 Root 1 = -76.073845746 Delta_E -2.369E+01 Delta_C 9.433E-04
632
Iter 1 Root 1 = -76.073846624 Delta_E -8.780E-07 Delta_C 3.730E-04
633
Iter 2 Root 1 = -76.073846680 Delta_E -5.605E-08 Delta_C 1.271E-04
634
Iter 3 Root 1 = -76.073846686 Delta_E -6.239E-09 Delta_C 3.381E-05 c
636
* ROOT 1 CI total energy = -76.0738466864233
638
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
639
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
641
Trace of one-pdm = 10.000000000000
642
Trace of two-pdm = 45.000000000000
644
D E T C A S: C. David Sherrill, April 27 1998
646
... calculation continuing ...
647
Forming approximate diagonal orbital Hessian
649
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
650
Attempting to use 1 previous converged vectors
651
Iter 0 Root 1 = -76.073858369 Delta_E -2.374E+01 Delta_C 1.454E-03
652
Iter 1 Root 1 = -76.073860402 Delta_E -2.033E-06 Delta_C 4.299E-04
653
Iter 2 Root 1 = -76.073860482 Delta_E -8.049E-08 Delta_C 1.181E-04
654
Iter 3 Root 1 = -76.073860487 Delta_E -4.878E-09 Delta_C 3.653E-05
655
Iter 4 Root 1 = -76.073860488 Delta_E -5.199E-10 Delta_C 7.308E-06 c
657
* ROOT 1 CI total energy = -76.0738604878919
659
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
660
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
662
Trace of one-pdm = 10.000000000000
663
Trace of two-pdm = 45.000000000000
665
D E T C A S: C. David Sherrill, April 27 1998
667
... calculation continuing ...
668
Forming approximate diagonal orbital Hessian
670
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
671
Attempting to use 1 previous converged vectors
672
Iter 0 Root 1 = -76.073864039 Delta_E -2.377E+01 Delta_C 7.739E-04
673
Iter 1 Root 1 = -76.073864345 Delta_E -3.064E-07 Delta_C 1.850E-04
674
Iter 2 Root 1 = -76.073864358 Delta_E -1.323E-08 Delta_C 5.432E-05
675
Iter 3 Root 1 = -76.073864359 Delta_E -1.183E-09 Delta_C 1.389E-05 c
677
* ROOT 1 CI total energy = -76.0738643594847
679
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
680
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
682
Trace of one-pdm = 10.000000000000
683
Trace of two-pdm = 45.000000000000
685
D E T C A S: C. David Sherrill, April 27 1998
687
... calculation continuing ...
688
Forming approximate diagonal orbital Hessian
690
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
691
Attempting to use 1 previous converged vectors
692
Iter 0 Root 1 = -76.073864813 Delta_E -2.379E+01 Delta_C 2.461E-04
693
Iter 1 Root 1 = -76.073864841 Delta_E -2.801E-08 Delta_C 4.689E-05
694
Iter 2 Root 1 = -76.073864842 Delta_E -8.765E-10 Delta_C 1.200E-05
695
Iter 3 Root 1 = -76.073864842 Delta_E -5.166E-11 Delta_C 3.972E-06 c
697
* ROOT 1 CI total energy = -76.0738648415864
699
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
700
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
702
Trace of one-pdm = 10.000000000000
703
Trace of two-pdm = 45.000000000000
705
D E T C A S: C. David Sherrill, April 27 1998
707
... calculation continuing ...
708
Forming approximate diagonal orbital Hessian
709
Warning: diis matrix near-singular
710
Determinant is -1.248E-20
712
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
713
Attempting to use 1 previous converged vectors
714
Iter 0 Root 1 = -76.073864796 Delta_E -2.379E+01 Delta_C 4.272E-04
715
Iter 1 Root 1 = -76.073864983 Delta_E -1.866E-07 Delta_C 1.270E-04
716
Iter 2 Root 1 = -76.073864989 Delta_E -6.039E-09 Delta_C 4.579E-05
717
Iter 3 Root 1 = -76.073864990 Delta_E -7.676E-10 Delta_C 1.255E-05
718
Iter 4 Root 1 = -76.073864990 Delta_E -5.998E-11 Delta_C 2.221E-06 c
720
* ROOT 1 CI total energy = -76.0738649898578
722
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
723
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
725
Trace of one-pdm = 10.000000000000
726
Trace of two-pdm = 45.000000000000
728
D E T C A S: C. David Sherrill, April 27 1998
730
... calculation continuing ...
731
Forming approximate diagonal orbital Hessian
732
Warning: diis matrix near-singular
733
Determinant is -1.321E-18
735
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
736
Attempting to use 1 previous converged vectors
737
Iter 0 Root 1 = -76.073864998 Delta_E -2.379E+01 Delta_C 6.137E-05
738
Iter 1 Root 1 = -76.073865001 Delta_E -3.243E-09 Delta_C 2.162E-05
739
Iter 2 Root 1 = -76.073865001 Delta_E -1.701E-10 Delta_C 4.004E-06
740
Iter 3 Root 1 = -76.073865001 Delta_E -5.322E-12 Delta_C 1.450E-06
741
Iter 4 Root 1 = -76.073865001 Delta_E -7.319E-13 Delta_C 2.867E-07 c
743
* ROOT 1 CI total energy = -76.0738650010806
745
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
746
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
748
Trace of one-pdm = 10.000000000000
749
Trace of two-pdm = 45.000000000000
751
D E T C A S: C. David Sherrill, April 27 1998
753
... calculation continuing ...
754
Forming approximate diagonal orbital Hessian
755
Warning: diis matrix near-singular
756
Determinant is -4.044E-18
758
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
759
Attempting to use 1 previous converged vectors
760
Iter 0 Root 1 = -76.073865001 Delta_E -2.379E+01 Delta_C 5.995E-05
761
Iter 1 Root 1 = -76.073865005 Delta_E -3.357E-09 Delta_C 2.421E-05
762
Iter 2 Root 1 = -76.073865005 Delta_E -2.219E-10 Delta_C 7.124E-06
763
Iter 3 Root 1 = -76.073865005 Delta_E -2.024E-11 Delta_C 1.931E-06
764
Iter 4 Root 1 = -76.073865005 Delta_E -1.283E-12 Delta_C 3.314E-07
765
Iter 5 Root 1 = -76.073865005 Delta_E -3.908E-14 Delta_C 4.841E-08 c
767
* ROOT 1 CI total energy = -76.0738650049053
769
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
770
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
772
Trace of one-pdm = 10.000000000000
773
Trace of two-pdm = 45.000000000000
775
D E T C A S: C. David Sherrill, April 27 1998
777
... calculation continuing ...
778
Forming approximate diagonal orbital Hessian
779
Warning: diis matrix near-singular
780
Determinant is -2.747E-18
782
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
783
Attempting to use 1 previous converged vectors
784
Iter 0 Root 1 = -76.073865005 Delta_E -2.379E+01 Delta_C 4.554E-05
785
Iter 1 Root 1 = -76.073865006 Delta_E -1.788E-09 Delta_C 1.749E-05
786
Iter 2 Root 1 = -76.073865006 Delta_E -1.052E-10 Delta_C 5.123E-06
787
Iter 3 Root 1 = -76.073865006 Delta_E -1.017E-11 Delta_C 1.115E-06
788
Iter 4 Root 1 = -76.073865006 Delta_E -4.228E-13 Delta_C 2.187E-07
789
Iter 5 Root 1 = -76.073865006 Delta_E -1.421E-14 Delta_C 3.036E-08 c
791
* ROOT 1 CI total energy = -76.0738650064347
793
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
794
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
796
Trace of one-pdm = 10.000000000000
797
Trace of two-pdm = 45.000000000000
799
D E T C A S: C. David Sherrill, April 27 1998
801
... calculation continuing ...
802
Forming approximate diagonal orbital Hessian
803
Warning: diis matrix near-singular
804
Determinant is -1.808E-20
806
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
807
Attempting to use 1 previous converged vectors
808
Iter 0 Root 1 = -76.073865005 Delta_E -2.379E+01 Delta_C 4.086E-05
809
Iter 1 Root 1 = -76.073865007 Delta_E -1.461E-09 Delta_C 1.607E-05
810
Iter 2 Root 1 = -76.073865007 Delta_E -9.080E-11 Delta_C 4.840E-06
811
Iter 3 Root 1 = -76.073865007 Delta_E -9.074E-12 Delta_C 1.054E-06
812
Iter 4 Root 1 = -76.073865007 Delta_E -3.730E-13 Delta_C 2.016E-07
813
Iter 5 Root 1 = -76.073865007 Delta_E -1.421E-14 Delta_C 2.861E-08 c
815
* ROOT 1 CI total energy = -76.0738650069023
817
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
818
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
820
Trace of one-pdm = 10.000000000000
821
Trace of two-pdm = 45.000000000000
823
D E T C A S: C. David Sherrill, April 27 1998
825
... calculation continuing ...
826
Forming approximate diagonal orbital Hessian
827
Warning: diis matrix near-singular
828
Determinant is -2.009E-21
830
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
831
Attempting to use 1 previous converged vectors
832
Iter 0 Root 1 = -76.073865007 Delta_E -2.379E+01 Delta_C 1.724E-06
833
Iter 1 Root 1 = -76.073865007 Delta_E -2.206E-12 Delta_C 6.660E-07
834
Iter 2 Root 1 = -76.073865007 Delta_E -1.457E-13 Delta_C 2.110E-07
835
Iter 3 Root 1 = -76.073865007 Delta_E -1.421E-14 Delta_C 3.298E-08 c
837
* ROOT 1 CI total energy = -76.0738650069038
839
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
840
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
842
Trace of one-pdm = 10.000000000000
843
Trace of two-pdm = 45.000000000000
845
D E T C A S: C. David Sherrill, April 27 1998
847
*** Calculation Converged ***
848
Forming approximate diagonal orbital Hessian
850
*******************************************************
853
* CASSCF total energy = -76.073865006902
855
DETCAS MANAGER EXITING
856
*******************************************************
860
******************************************************************************
861
tstop called on augustus.chemistry.gatech.edu
862
Wed Mar 12 18:20:28 2008
864
user time = 0.00 seconds = 0.00 minutes
865
system time = 0.00 seconds = 0.00 minutes
866
total time = 22 seconds = 0.37 minutes
867
******************************************************************************
868
tstart called on augustus.chemistry.gatech.edu
869
Wed Mar 12 18:20:28 2008
872
**************************************************
873
* TRANSQT: Program to transform integrals from *
874
* the SO basis to the MO basis. *
876
* Daniel, David, & Justin *
878
**************************************************
882
Wavefunction = CASSCF
883
Reference orbitals = RHF
887
Delete Restricted Docc = No
889
Memory (Mbytes) = 256.0
902
Frozen Core OEI file = 35
904
Delete TEI source file = Yes
905
Add TPDM Ref Part = No
906
Do Bare OEI tranform = No
907
Do FZC OEI tranform = No
912
Print Sorted TE Ints = No
913
Print Sorted OE Ints = No
915
Check C Orthonormality = No
920
Chkpt File Parameters:
926
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
927
----- ----- ----- ------ ------ ------ ------ ------
933
Nuclear Repulsion Energy = 8.8046872910
934
Total SCF Energy = -76.0172965718
936
Pre-sorting two-electron ints...
939
Frozen core energy = 0.000000000000000
940
Transforming two-electron ints...
942
Sorting half-transformed integrals...
943
Finished half-transform...
944
Working on second half...
946
Transformation finished.
947
Two-electron integrals written to file77.
949
Transforming one-electron integrals...
950
One-pdm and lagrangian written to file76.
951
******************************************************************************
952
tstop called on augustus.chemistry.gatech.edu
953
Wed Mar 12 18:20:28 2008
955
user time = 0.01 seconds = 0.00 minutes
956
system time = 0.01 seconds = 0.00 minutes
957
total time = 0 seconds = 0.00 minutes
958
******************************************************************************
959
tstart called on augustus.chemistry.gatech.edu
960
Wed Mar 12 18:20:28 2008
962
**********************************************
964
* A simple property program *
965
* by a big TOOL fan *
966
**********************************************
969
TASKS to be performed :
970
$One-particle density in MO basis in SQUARE form will be read from file73.
971
$Only electric dipole moment will be computed.
972
$Reference point for the electric multipole moments calculation is
974
$Reference point for the electric angular momentum calculation is
975
at (0.000000 0.000000 0.000000)
976
$Electrostatic properties at the nuclei will be evaluated.
978
Title : '6-31G** CASSCF H2O'
982
# of molecular orbitals = 25
983
# of basis functions = 25
984
# of atomic orbitals = 25
987
# of unique shells = 12
991
List of GRID PARAMETERS :
992
GRID_ORIGIN = ( 0.00000 0.00000 0.00000 )
993
GRID_STEP_X = ( 0.00000 0.00000 0.00000 )
994
GRID_STEP_Y = ( 0.00000 0.00000 0.00000 )
1000
Densities available up to root 1
1001
** Analyzing density number 1 **
1002
--------------------------------------------------------------
1003
** Mulliken population analysis of one-particle density **
1004
--------------------------------------------------------------
1006
-Gross orbital populations :
1009
------ ---- --- -----------
1037
-Atomic bond populations :
1041
1 7.0917891 0.2746759 0.2746759
1042
2 0.2746759 0.3597726 -0.0245092
1043
3 0.2746759 -0.0245092 0.3597726
1046
-Gross atomic populations and net charges :
1048
Center Atomic Population Net Charge
1049
------ ----------------- ----------
1050
1 8.626151 -0.626151
1051
2 0.686925 +0.313075
1052
3 0.686925 +0.313075
1055
--------------------------------------------------------------
1056
*** Electric multipole moments ***
1057
--------------------------------------------------------------
1059
-Coordinates of the reference point (a.u.) :
1061
-------------------- -------------------- --------------------
1062
0.0000000000 -0.0000000000 0.0000000000
1064
-Electric dipole moment (expectation values) :
1066
mu(X) = -0.00000 D = -3.23839856e-45 C*m = -0.00000000 a.u.
1067
mu(Y) = 0.00000 D = 1.32736149e-45 C*m = 0.00000000 a.u.
1068
mu(Z) = 2.06963 D = 6.90354996e-30 C*m = 0.81425555 a.u.
1069
|mu| = 2.06963 D = 6.90354996e-30 C*m = 0.81425555 a.u.
1072
--------------------------------------------------------------
1073
*** Electronic angular momentum ***
1074
--------------------------------------------------------------
1076
-Coordinates of the reference point (a.u.) :
1078
-------------------- -------------------- --------------------
1079
-0.0000000000 0.0000000000 0.0000000000
1081
-Electronic angular momentum (expectation values) :
1083
Lx = 0.00000000 a.u.
1084
Ly = 0.00000000 a.u.
1085
Lz = 0.00000000 a.u.
1088
--------------------------------------------------------------
1089
*** Electrostatic properties at atomic centers ***
1090
--------------------------------------------------------------
1092
-Coordinates of atomic centers (a.u.):
1094
--- ------ -------------------- -------------------- --------------------
1095
1 8 0.0000000000 0.0000000000 -0.1315101651
1096
2 1 -0.0000000000 1.4799409967 1.0435808775
1097
3 1 -0.0000000000 -1.4799409967 1.0435808775
1100
-Electrostatic potential and electric field (a.u.) :
1103
------ ------------ ------------ ------------ ------------
1104
1 -22.31200668 0.00000000 -0.00000000 -0.12313192
1105
2 -1.01363559 -0.00000000 -0.01463793 -0.01504053
1106
3 -1.01363559 -0.00000000 0.01463793 -0.01504053
1109
-Electric field gradient (regular form) (a.u.):
1112
------ -------------------- -------------------- --------------------
1113
1 -1215.00272002 -1218.57859370 -1217.32904626
1114
2 -1.39955528 -1.79780252 -1.66235148
1115
3 -1.39955528 -1.79780252 -1.66235148
1118
------ -------------------- -------------------- --------------------
1119
1 0.00000000 -0.00000000 0.00000000
1120
2 0.00000000 0.00000000 1.47643471
1121
3 -0.00000000 0.00000000 -1.47643471
1124
-Electric field gradient (traceless tensor form) (a.u.):
1126
Center XX - RR/3 YY - RR/3 ZZ - RR/3
1127
------ -------------------- -------------------- --------------------
1128
1 1.96739997 -1.60847371 -0.35892626
1129
2 0.22034781 -0.17789942 -0.04244839
1130
3 0.22034781 -0.17789942 -0.04244839
1133
------ -------------------- -------------------- --------------------
1134
1 0.00000000 -0.00000000 0.00000000
1135
2 0.00000000 0.00000000 1.47643471
1136
3 -0.00000000 0.00000000 -1.47643471
1139
-Electron density (a.u.):
1142
------ --------------------
1148
--------------------------------------------------------------
1149
*** Miscellaneous properties ***
1150
--------------------------------------------------------------
1152
-Relativistic MVD one-electron corrections to the energy (a.u.):
1154
Mass-velocity (p^4) term : -0.245488739972276
1155
One-electron Darwin term : 0.194480645630243
1156
Total one-electron MVD terms : -0.051008094342034
1158
******************************************************************************
1159
tstop called on augustus.chemistry.gatech.edu
1160
Wed Mar 12 18:20:28 2008
1162
user time = 0.01 seconds = 0.00 minutes
1163
system time = 0.00 seconds = 0.00 minutes
1164
total time = 0 seconds = 0.00 minutes
1165
******************************************************************************
1166
tstart called on augustus.chemistry.gatech.edu
1167
Wed Mar 12 18:20:28 2008
1169
--------------------------------------------
1170
CINTS: An integrals program written in C
1171
Justin T. Fermann and Edward F. Valeev
1172
--------------------------------------------
1177
Integral tolerance = 1e-15
1178
Max. memory to use = 2500000 double words
1179
Number of threads = 1
1180
LIBINT's real type length = 64 bit
1182
-CALCULATION CONSTANTS:
1183
Label = 6-31G** CASSCF H2O
1185
Number of atomic orbitals = 25
1186
Number of symmetry orbitals = 25
1187
Maximum AM in the basis = 2
1189
-SYMMETRY INFORMATION;
1190
Computational point group = C2v
1191
Number of irreps = 4
1192
Rotational invariance condition satisfied.
1193
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
1197
-CASSCF forces in the reference frame (a.u.):
1199
------ ----------------- ----------------- -----------------
1200
1 0.000000000000 0.000000000000 -0.030792982352
1201
2 0.000000000000 0.024490616037 0.015396491176
1202
3 0.000000000000 -0.024490616037 0.015396491176
1204
******************************************************************************
1205
tstop called on augustus.chemistry.gatech.edu
1206
Wed Mar 12 18:20:28 2008
1208
user time = 0.09 seconds = 0.00 minutes
1209
system time = 0.00 seconds = 0.00 minutes
1210
total time = 0 seconds = 0.00 minutes
1212
------------------------------------------------------
1213
OPTKING: for internal coordinate optimizations
1214
------------------------------------------------------
1216
Cartesian geometry and possibly gradient in a.u. with masses
1217
8.0 15.99491462 0.0000000000 0.0000000000 -0.1315101651
1218
1.0 1.00782503 -0.0000000000 1.4799409967 1.0435808775
1219
1.0 1.00782503 -0.0000000000 -1.4799409967 1.0435808775
1220
0.0000000000 0.0000000000 -0.0307929824
1221
0.0000000000 0.0244906160 0.0153964912
1222
0.0000000000 -0.0244906160 0.0153964912
1224
Generating simple internals
1226
Searching for geometrical constraints...none found.
1228
Simple Internal Coordinates and Values
1230
(1 1 2) (1.00000000)
1231
(2 1 3) (1.00000000)
1233
(3 2 1 3) (103.10000000)
1235
Putting simple, possibly redundant, internal coordinates in intco.dat.
1237
** Taking normal optimization step. **
1239
Current CASSCF energy before step -76.0738650069
1241
Taking geometry step number 1
1243
BuB^t Determinant: 2.370024e+00
1245
Generating empirical Hessian.
1247
Force Constants read from PSIF_OPTKING
1249
No BFGS update performed.
1251
Scaling displacements by 1.000000
1253
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
1254
Value Force Displacement New Value
1255
1 1.00000000 -0.23689516 -0.03190695 0.96809305
1256
2 1.00000000 -0.23689516 -0.03190695 0.96809305
1257
3 1.79943446 -0.02612709 -0.03745503 1.76197943
1258
MAX force: 0.2368951621 RMS force: 0.1940113921
1260
Back-transformation to cartesian coordinates...
1261
Iter RMS Delta(dx) RMS Delta(dq)
1262
2 0.017405515223 0.000725171810
1263
3 0.000266487903 0.000000199884
1264
4 0.000000100769 0.000000000000
1265
5 0.000000000000 0.000000000000
1266
Convergence to displaced geometry took 5 iterations.
1268
New Cartesian Geometry in a.u.
1269
8.0 0.0000000000 0.0000000000 -0.1302943972
1270
1.0 0.0000000000 1.4111662265 1.0339333177
1271
1.0 0.0000000000 -1.4111662265 1.0339333177
1273
Geometry written to chkpt
1275
******** OPTKING execution completed ********
1277
******************************************************************************
1278
tstart called on augustus.chemistry.gatech.edu
1279
Wed Mar 12 18:20:29 2008
1281
--------------------------------------------
1282
CINTS: An integrals program written in C
1283
Justin T. Fermann and Edward F. Valeev
1284
--------------------------------------------
1289
Integral tolerance = 1e-15
1290
Max. memory to use = 2500000 double words
1291
Number of threads = 1
1292
LIBINT's real type length = 64 bit
1294
-CALCULATION CONSTANTS:
1295
Label = 6-31G** CASSCF H2O
1297
Number of atomic orbitals = 25
1298
Number of symmetry orbitals = 25
1299
Maximum AM in the basis = 2
1301
-SYMMETRY INFORMATION;
1302
Computational point group = C2v
1303
Number of irreps = 4
1305
Wrote 13617 two-electron integrals to IWL file 33
1307
******************************************************************************
1308
tstop called on augustus.chemistry.gatech.edu
1309
Wed Mar 12 18:20:29 2008
1311
user time = 0.02 seconds = 0.00 minutes
1312
system time = 0.00 seconds = 0.00 minutes
1313
total time = 0 seconds = 0.00 minutes
1314
******************************************************************************
1315
tstart called on augustus.chemistry.gatech.edu
1316
Wed Mar 12 18:20:29 2008
1319
------------------------------------------
1321
CSCF3.0: An SCF program written in C
1323
Written by too many people to mention here
1325
------------------------------------------
1327
I think the multiplicity is 1.
1328
If this is wrong, please specify the MULTP keyword
1330
label = 6-31G** CASSCF H2O
1341
nuclear repulsion energy 9.1002075691344
1343
using old vector from file30 as initial guess
1344
energy from old vector: -76.01729657
1346
level shift = 0.100000
1348
level shifting will stop after 10 cycles
1349
diis scale factor = 1.000000
1350
iterations before extrapolation = 0
1351
6 error matrices will be kept
1353
keeping integrals in 114320 bytes of core
1355
The lowest eigenvalue of the overlap matrix was 2.220167e-02
1358
Reading Occupations from checkpoint file.
1360
Symmetry block: A1 A2 B1 B2
1364
Only orbital orthogonalization has been performed
1365
******************************************************************************
1366
tstop called on augustus.chemistry.gatech.edu
1367
Wed Mar 12 18:20:29 2008
1369
user time = 0.01 seconds = 0.00 minutes
1370
system time = 0.00 seconds = 0.00 minutes
1371
total time = 0 seconds = 0.00 minutes
1372
******************************************************************************
1373
tstart called on augustus.chemistry.gatech.edu
1374
Wed Mar 12 18:20:29 2008
1377
*******************************************************
1382
*******************************************************
1386
******************************************************************************
1387
tstart called on augustus.chemistry.gatech.edu
1388
Wed Mar 12 18:20:30 2008
1391
*******************************************************
1397
*******************************************************
1401
Note: Calculation requested is a full CI.
1402
Resetting EX_LVL to 8 and turning on all excitations
1406
EX LVL = 8 H0 BLOCKSIZE = 400
1407
VAL EX LVL = 0 H0 GUESS SIZE= 400
1408
H0COUPLINGSIZE= 0 H0 COUPLING = no
1409
NPRINT = 20 MAX DET = 10000
1410
MAXITER = 12 FREEZE CORE = yes
1411
NUM ROOTS = 1 ICORE = 1
1413
CONV = 7 MIXED = yes
1414
E CONV = 8 MIXED4 = yes
1415
OEI FILE = 35 R4S = no
1416
OEI ERASE = no REPL OTF = no
1417
TEI FILE = 72 DIAG METHOD = SEM
1418
PRECONDITIONER= DAVIDSON UPDATE = DAVIDSON
1419
S = 0.000000 Ms0 = yes
1420
TEI ERASE = no MAXNVECT = 13
1421
RESTART = no RESTART VECS = 0
1422
GUESS VECTOR = D FILE OPENTYPE = NONE
1424
COLLAPSE SIZE = 1 HD AVE = EVANGELISTI
1425
LSE = no LSE ITER = 0
1426
HD OTF = yes NO DFILE = no
1427
MPN = no MPN SCHMIDT = no
1429
WIGNER = no ZERO BLOCKS = no
1430
PERT Z = 1.0000 ROOT = 0
1431
PTHREADS = no NTHREADS = 1
1432
EXPORT VECTOR = no NUM EXPORT = 0
1433
FILTER_GUESS = no SF_RESTRICT = no
1434
OPDM = yes TRANS DENSITY= no
1438
EX_TYPE = 1 1 1 1 1 1 1 1
1439
STATE AVERAGE = 1(1.00)
1440
STATE AVERAGE = 1(1.00)
1443
NMO = 25 NUM ALP = 5
1444
ORBS IN CI = 6 NUM ALP EXPL = 4
1445
FROZEN CORE = 1 NUM BET = 5
1446
RESTR CORE = 0 NUM BET EXPL = 4
1448
RAS1 LVL = -1 A RAS3 MAX = 0
1449
RAS1 MIN = 2 B RAS3 MAX = 0
1450
A RAS1 LVL = -1 RAS4 LVL = 6
1451
A RAS1 MIN = 1 A RAS4 MAX = 0
1452
A RAS1 MAX = 1 B RAS4 MAX = 0
1453
B RAS1 LVL = -1 RAS4 MAX = 0
1454
B RAS1 MIN = 1 A RAS34 MAX = 0
1455
B RAS1 MAX = 1 B RAS34 MAX = 0
1456
RAS3 LVL = 6 RAS34 MAX = 0
1461
FROZEN DOCC = 1 0 0 0
1462
FROZEN UOCC = 8 2 3 5
1467
*******************************************************
1470
There are 15 alpha strings
1471
There are 15 beta strings
1472
CI space contains 4 blocks
1474
CI space requires 65 determinants
1476
Check SCF Energy from 1- and 2-electron integrals
1478
SCF Energy (ref): -76.0172965718
1479
Nuclear repulsion energy: 9.1002075691
1480
One-electron energy: -41.6206120896
1481
Two-electron energy: 17.6538067936
1482
Frozen core energy: -61.1537654161
1483
Total electronic energy: -85.1205707122
1484
Total SCF energy: -76.0203631430
1486
*** Calculated Energy Differs from SCF Energy in CHKPT ! ***
1488
CI vector/subblock length = 65
1490
*** H0 Block Eigenvalue = -76.07518159
1492
Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
1493
Energy convergence = 1e-08
1494
RMS CI vector convergence = 1e-07
1496
Attempting to use 1 previous converged vectors
1497
Iter 0 Root 1 = -76.074969193 Delta_E -2.402E+01 Delta_C 1.938E-02
1498
Iter 1 Root 1 = -76.075162840 Delta_E -1.936E-04 Delta_C 6.461E-03
1499
Iter 2 Root 1 = -76.075180932 Delta_E -1.809E-05 Delta_C 1.334E-03
1500
Iter 3 Root 1 = -76.075181582 Delta_E -6.499E-07 Delta_C 1.733E-04
1501
Iter 4 Root 1 = -76.075181593 Delta_E -1.088E-08 Delta_C 2.395E-05
1502
Iter 5 Root 1 = -76.075181593 Delta_E -1.898E-10 Delta_C 3.049E-06
1503
Iter 6 Root 1 = -76.075181593 Delta_E -3.581E-12 Delta_C 4.144E-07
1504
Warning: Norm of correction (root 0) is < 1.0E-13
1505
Iter 7 Root 1 = -76.075181593 Delta_E -7.105E-14 Delta_C 5.533E-08 c
1507
* ROOT 1 CI total energy = -76.0751815927198
1510
The 20 most important determinants
1512
1 -0.987984 ( 3, 3) 2A1 X 3A1 X 1B1 X 1B2 X
1513
2 0.077176 ( 6, 6) 2A1 X 3A1 X 1B1 X 2B2 X
1514
3 0.050080 ( 4, 4) 2A1 X 4A1 X 1B1 X 1B2 X
1515
4 0.048610 ( 4, 6) 2A1 X 3A1 B 4A1 A 1B1 X 1B2 A 2B2 B
1516
5 0.048610 ( 6, 4) 2A1 X 3A1 A 4A1 B 1B1 X 1B2 B 2B2 A
1517
6 0.030538 ( 4, 5) 2A1 A 3A1 B 4A1 X 1B1 X 1B2 X
1518
7 0.030538 ( 5, 4) 2A1 B 3A1 A 4A1 X 1B1 X 1B2 X
1519
8 0.029665 ( 5, 6) 2A1 B 3A1 X 4A1 A 1B1 X 1B2 A 2B2 B
1520
9 0.029665 ( 6, 5) 2A1 A 3A1 X 4A1 B 1B1 X 1B2 B 2B2 A
1521
10 0.028960 ( 5, 5) 3A1 X 4A1 X 1B1 X 1B2 X
1522
11 0.028442 ( 9, 9) 2A1 X 3A1 X 4A1 X 1B1 X
1523
12 0.027734 ( 10, 10) 2A1 X 1B1 X 1B2 X 2B2 X
1524
13 0.024397 ( 3, 7) 2A1 X 3A1 A 4A1 B 1B1 X 1B2 A 2B2 B
1525
14 0.024397 ( 7, 3) 2A1 X 3A1 B 4A1 A 1B1 X 1B2 B 2B2 A
1526
15 -0.024213 ( 9, 10) 2A1 X 3A1 A 4A1 A 1B1 X 1B2 B 2B2 B
1527
16 -0.024213 ( 10, 9) 2A1 X 3A1 B 4A1 B 1B1 X 1B2 A 2B2 A
1528
17 -0.018830 ( 9, 11) 2A1 A 3A1 X 4A1 A 1B1 X 1B2 B 2B2 B
1529
18 -0.018830 ( 11, 9) 2A1 B 3A1 X 4A1 B 1B1 X 1B2 A 2B2 A
1530
19 0.016899 ( 11, 11) 3A1 X 1B1 X 1B2 X 2B2 X
1531
20 0.015434 ( 13, 13) 2A1 X 3A1 X 4A1 X 1B2 X
1536
Wrote MO-basis OPDM 1 to disk
1537
Wrote MO-basis OPDM to disk
1540
Total Time (s) %Time %Relative
1541
-----------------------------------------------------
1551
"A good bug is a dead bug"
1555
"I didn't write FORTRAN. That's the problem."
1559
******************************************************************************
1560
tstop called on augustus.chemistry.gatech.edu
1561
Wed Mar 12 18:20:30 2008
1563
user time = 0.01 seconds = 0.00 minutes
1564
system time = 0.00 seconds = 0.00 minutes
1565
total time = 0 seconds = 0.00 minutes
1566
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
1567
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
1569
Trace of one-pdm = 10.000000000000
1570
Trace of two-pdm = 45.000000000000
1572
D E T C A S: C. David Sherrill, April 27 1998
1574
... calculation continuing ...
1575
Forming approximate diagonal orbital Hessian
1577
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
1578
Attempting to use 1 previous converged vectors
1579
Iter 0 Root 1 = -76.075660081 Delta_E -2.402E+01 Delta_C 3.338E-03
1580
Iter 1 Root 1 = -76.075668667 Delta_E -8.586E-06 Delta_C 1.124E-03
1581
Iter 2 Root 1 = -76.075669122 Delta_E -4.550E-07 Delta_C 2.658E-04
1582
Iter 3 Root 1 = -76.075669149 Delta_E -2.709E-08 Delta_C 7.621E-05 c
1584
* ROOT 1 CI total energy = -76.0756691492315
1586
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
1587
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
1589
Trace of one-pdm = 10.000000000000
1590
Trace of two-pdm = 45.000000000000
1592
D E T C A S: C. David Sherrill, April 27 1998
1594
... calculation continuing ...
1595
Forming approximate diagonal orbital Hessian
1597
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
1598
Attempting to use 1 previous converged vectors
1599
Iter 0 Root 1 = -76.075690901 Delta_E -2.403E+01 Delta_C 2.291E-03
1600
Iter 1 Root 1 = -76.075694615 Delta_E -3.714E-06 Delta_C 8.156E-04
1601
Iter 2 Root 1 = -76.075694851 Delta_E -2.369E-07 Delta_C 2.358E-04
1602
Iter 3 Root 1 = -76.075694871 Delta_E -1.919E-08 Delta_C 3.560E-05 c
1604
* ROOT 1 CI total energy = -76.0756948706820
1606
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
1607
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
1609
Trace of one-pdm = 10.000000000000
1610
Trace of two-pdm = 45.000000000000
1612
D E T C A S: C. David Sherrill, April 27 1998
1614
... calculation continuing ...
1615
Forming approximate diagonal orbital Hessian
1617
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
1618
Attempting to use 1 previous converged vectors
1619
Iter 0 Root 1 = -76.075697790 Delta_E -2.403E+01 Delta_C 1.243E-03
1620
Iter 1 Root 1 = -76.075698913 Delta_E -1.123E-06 Delta_C 4.913E-04
1621
Iter 2 Root 1 = -76.075699005 Delta_E -9.151E-08 Delta_C 1.394E-04
1622
Iter 3 Root 1 = -76.075699012 Delta_E -7.425E-09 Delta_C 2.627E-05 c
1624
* ROOT 1 CI total energy = -76.0756990121148
1626
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
1627
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
1629
Trace of one-pdm = 10.000000000000
1630
Trace of two-pdm = 45.000000000000
1632
D E T C A S: C. David Sherrill, April 27 1998
1634
... calculation continuing ...
1635
Forming approximate diagonal orbital Hessian
1637
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
1638
Attempting to use 1 previous converged vectors
1639
Iter 0 Root 1 = -76.075699394 Delta_E -2.403E+01 Delta_C 1.914E-04
1640
Iter 1 Root 1 = -76.075699420 Delta_E -2.566E-08 Delta_C 7.039E-05
1641
Iter 2 Root 1 = -76.075699422 Delta_E -2.143E-09 Delta_C 2.190E-05
1642
Iter 3 Root 1 = -76.075699422 Delta_E -1.862E-10 Delta_C 4.117E-06 c
1644
* ROOT 1 CI total energy = -76.0756994224009
1646
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
1647
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
1649
Trace of one-pdm = 10.000000000000
1650
Trace of two-pdm = 45.000000000000
1652
D E T C A S: C. David Sherrill, April 27 1998
1654
... calculation continuing ...
1655
Forming approximate diagonal orbital Hessian
1657
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
1658
Attempting to use 1 previous converged vectors
1659
Iter 0 Root 1 = -76.075699543 Delta_E -2.403E+01 Delta_C 1.917E-04
1660
Iter 1 Root 1 = -76.075699567 Delta_E -2.362E-08 Delta_C 7.845E-05
1661
Iter 2 Root 1 = -76.075699569 Delta_E -2.361E-09 Delta_C 2.026E-05
1662
Iter 3 Root 1 = -76.075699569 Delta_E -1.558E-10 Delta_C 4.754E-06
1663
Iter 4 Root 1 = -76.075699569 Delta_E -6.992E-12 Delta_C 7.194E-07 c
1665
* ROOT 1 CI total energy = -76.0756995692242
1667
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
1668
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
1670
Trace of one-pdm = 10.000000000000
1671
Trace of two-pdm = 45.000000000000
1673
D E T C A S: C. David Sherrill, April 27 1998
1675
... calculation continuing ...
1676
Forming approximate diagonal orbital Hessian
1678
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
1679
Attempting to use 1 previous converged vectors
1680
Iter 0 Root 1 = -76.075699617 Delta_E -2.403E+01 Delta_C 6.283E-05
1681
Iter 1 Root 1 = -76.075699619 Delta_E -2.227E-09 Delta_C 1.964E-05
1682
Iter 2 Root 1 = -76.075699619 Delta_E -1.410E-10 Delta_C 5.558E-06
1683
Iter 3 Root 1 = -76.075699619 Delta_E -1.086E-11 Delta_C 1.269E-06 c
1685
* ROOT 1 CI total energy = -76.0756996191857
1687
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
1688
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
1690
Trace of one-pdm = 10.000000000000
1691
Trace of two-pdm = 45.000000000000
1693
D E T C A S: C. David Sherrill, April 27 1998
1695
... calculation continuing ...
1696
Forming approximate diagonal orbital Hessian
1698
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
1699
Attempting to use 1 previous converged vectors
1700
Iter 0 Root 1 = -76.075699673 Delta_E -2.404E+01 Delta_C 6.948E-05
1701
Iter 1 Root 1 = -76.075699675 Delta_E -2.024E-09 Delta_C 1.636E-05
1702
Iter 2 Root 1 = -76.075699675 Delta_E -9.582E-11 Delta_C 4.608E-06
1703
Iter 3 Root 1 = -76.075699675 Delta_E -7.152E-12 Delta_C 8.309E-07 c
1705
* ROOT 1 CI total energy = -76.0756996750505
1707
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
1708
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
1710
Trace of one-pdm = 10.000000000000
1711
Trace of two-pdm = 45.000000000000
1713
D E T C A S: C. David Sherrill, April 27 1998
1715
... calculation continuing ...
1716
Forming approximate diagonal orbital Hessian
1717
Warning: diis matrix near-singular
1718
Determinant is -8.524E-21
1720
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
1721
Attempting to use 1 previous converged vectors
1722
Iter 0 Root 1 = -76.075699718 Delta_E -2.404E+01 Delta_C 7.557E-05
1723
Iter 1 Root 1 = -76.075699720 Delta_E -2.167E-09 Delta_C 1.634E-05
1724
Iter 2 Root 1 = -76.075699721 Delta_E -1.028E-10 Delta_C 3.841E-06
1725
Iter 3 Root 1 = -76.075699721 Delta_E -5.567E-12 Delta_C 7.726E-07 c
1727
* ROOT 1 CI total energy = -76.0756997205732
1729
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
1730
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
1732
Trace of one-pdm = 10.000000000000
1733
Trace of two-pdm = 45.000000000000
1735
D E T C A S: C. David Sherrill, April 27 1998
1737
... calculation continuing ...
1738
Forming approximate diagonal orbital Hessian
1739
Warning: diis matrix near-singular
1740
Determinant is -7.989E-20
1742
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
1743
Attempting to use 1 previous converged vectors
1744
Iter 0 Root 1 = -76.075699729 Delta_E -2.404E+01 Delta_C 3.997E-05
1745
Iter 1 Root 1 = -76.075699730 Delta_E -6.118E-10 Delta_C 7.977E-06
1746
Iter 2 Root 1 = -76.075699730 Delta_E -2.392E-11 Delta_C 2.070E-06
1747
Iter 3 Root 1 = -76.075699730 Delta_E -1.684E-12 Delta_C 3.777E-07 c
1749
* ROOT 1 CI total energy = -76.0756997298019
1751
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
1752
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
1754
Trace of one-pdm = 10.000000000000
1755
Trace of two-pdm = 45.000000000000
1757
D E T C A S: C. David Sherrill, April 27 1998
1759
... calculation continuing ...
1760
Forming approximate diagonal orbital Hessian
1761
Warning: diis matrix near-singular
1762
Determinant is -8.303E-18
1764
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
1765
Attempting to use 1 previous converged vectors
1766
Iter 0 Root 1 = -76.075699730 Delta_E -2.405E+01 Delta_C 1.537E-05
1767
Iter 1 Root 1 = -76.075699730 Delta_E -1.004E-10 Delta_C 2.748E-06
1768
Iter 2 Root 1 = -76.075699730 Delta_E -2.782E-12 Delta_C 6.265E-07
1769
Iter 3 Root 1 = -76.075699730 Delta_E -1.457E-13 Delta_C 2.226E-07 c
1771
* ROOT 1 CI total energy = -76.0756997304569
1773
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
1774
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
1776
Trace of one-pdm = 10.000000000000
1777
Trace of two-pdm = 45.000000000000
1779
D E T C A S: C. David Sherrill, April 27 1998
1781
... calculation continuing ...
1782
Forming approximate diagonal orbital Hessian
1783
Warning: diis matrix near-singular
1784
Determinant is -1.420E-17
1786
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
1787
Attempting to use 1 previous converged vectors
1788
Iter 0 Root 1 = -76.075699730 Delta_E -2.405E+01 Delta_C 2.228E-06
1789
Iter 1 Root 1 = -76.075699730 Delta_E -2.196E-12 Delta_C 4.883E-07
1790
Iter 2 Root 1 = -76.075699730 Delta_E -8.527E-14 Delta_C 1.251E-07
1791
Iter 3 Root 1 = -76.075699730 Delta_E -7.105E-15 Delta_C 3.890E-08 c
1793
* ROOT 1 CI total energy = -76.0756997304712
1795
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
1796
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
1798
Trace of one-pdm = 10.000000000000
1799
Trace of two-pdm = 45.000000000000
1801
D E T C A S: C. David Sherrill, April 27 1998
1803
... calculation continuing ...
1804
Forming approximate diagonal orbital Hessian
1806
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
1807
Attempting to use 1 previous converged vectors
1808
Iter 0 Root 1 = -76.075699730 Delta_E -2.405E+01 Delta_C 3.262E-07
1809
Iter 1 Root 1 = -76.075699730 Delta_E -5.684E-14 Delta_C 9.224E-08 c
1811
* ROOT 1 CI total energy = -76.0756997304718
1813
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
1814
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
1816
Trace of one-pdm = 10.000000000000
1817
Trace of two-pdm = 45.000000000000
1819
D E T C A S: C. David Sherrill, April 27 1998
1821
*** Calculation Converged ***
1822
Forming approximate diagonal orbital Hessian
1824
*******************************************************
1827
* CASSCF total energy = -76.075699730471
1829
DETCAS MANAGER EXITING
1830
*******************************************************
1834
******************************************************************************
1835
tstop called on augustus.chemistry.gatech.edu
1836
Wed Mar 12 18:20:43 2008
1838
user time = 0.00 seconds = 0.00 minutes
1839
system time = 0.00 seconds = 0.00 minutes
1840
total time = 14 seconds = 0.23 minutes
1841
******************************************************************************
1842
tstart called on augustus.chemistry.gatech.edu
1843
Wed Mar 12 18:20:43 2008
1846
**************************************************
1847
* TRANSQT: Program to transform integrals from *
1848
* the SO basis to the MO basis. *
1850
* Daniel, David, & Justin *
1852
**************************************************
1856
Wavefunction = CASSCF
1857
Reference orbitals = RHF
1861
Delete Restricted Docc = No
1863
Memory (Mbytes) = 256.0
1865
First Tmp File = 150
1867
Source TEI File = 74
1876
Frozen Core OEI file = 35
1877
Sorted TEI file = 72
1878
Delete TEI source file = Yes
1879
Add TPDM Ref Part = No
1880
Do Bare OEI tranform = No
1881
Do FZC OEI tranform = No
1886
Print Sorted TE Ints = No
1887
Print Sorted OE Ints = No
1889
Check C Orthonormality = No
1894
Chkpt File Parameters:
1896
Number of irreps = 4
1900
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
1901
----- ----- ----- ------ ------ ------ ------ ------
1907
Nuclear Repulsion Energy = 9.1002075691
1908
Total SCF Energy = -76.0172965718
1910
Pre-sorting two-electron ints...
1913
Frozen core energy = 0.000000000000000
1914
Transforming two-electron ints...
1916
Sorting half-transformed integrals...
1917
Finished half-transform...
1918
Working on second half...
1920
Transformation finished.
1921
Two-electron integrals written to file77.
1923
Transforming one-electron integrals...
1924
One-pdm and lagrangian written to file76.
1925
******************************************************************************
1926
tstop called on augustus.chemistry.gatech.edu
1927
Wed Mar 12 18:20:43 2008
1929
user time = 0.02 seconds = 0.00 minutes
1930
system time = 0.01 seconds = 0.00 minutes
1931
total time = 0 seconds = 0.00 minutes
1932
******************************************************************************
1933
tstart called on augustus.chemistry.gatech.edu
1934
Wed Mar 12 18:20:43 2008
1936
**********************************************
1938
* A simple property program *
1939
* by a big TOOL fan *
1940
**********************************************
1943
TASKS to be performed :
1944
$One-particle density in MO basis in SQUARE form will be read from file73.
1945
$Only electric dipole moment will be computed.
1946
$Reference point for the electric multipole moments calculation is
1948
$Reference point for the electric angular momentum calculation is
1949
at (0.000000 0.000000 0.000000)
1950
$Electrostatic properties at the nuclei will be evaluated.
1952
Title : '6-31G** CASSCF H2O'
1954
List of PARAMETERS :
1956
# of molecular orbitals = 25
1957
# of basis functions = 25
1958
# of atomic orbitals = 25
1961
# of unique shells = 12
1962
# of primitives = 20
1965
List of GRID PARAMETERS :
1966
GRID_ORIGIN = ( 0.00000 0.00000 0.00000 )
1967
GRID_STEP_X = ( 0.00000 0.00000 0.00000 )
1968
GRID_STEP_Y = ( 0.00000 0.00000 0.00000 )
1974
Densities available up to root 1
1975
** Analyzing density number 1 **
1976
--------------------------------------------------------------
1977
** Mulliken population analysis of one-particle density **
1978
--------------------------------------------------------------
1980
-Gross orbital populations :
1983
------ ---- --- -----------
2011
-Atomic bond populations :
2015
1 7.0726236 0.2864542 0.2864542
2016
2 0.2864542 0.3569965 -0.0277544
2017
3 0.2864542 -0.0277544 0.3569965
2020
-Gross atomic populations and net charges :
2022
Center Atomic Population Net Charge
2023
------ ----------------- ----------
2024
1 8.620931 -0.620931
2025
2 0.689535 +0.310465
2026
3 0.689535 +0.310465
2029
--------------------------------------------------------------
2030
*** Electric multipole moments ***
2031
--------------------------------------------------------------
2033
-Coordinates of the reference point (a.u.) :
2035
-------------------- -------------------- --------------------
2036
0.0000000000 0.0000000000 0.0000000000
2038
-Electric dipole moment (expectation values) :
2040
mu(X) = 0.00000 D = 0.00000000e+00 C*m = 0.00000000 a.u.
2041
mu(Y) = -0.00000 D = -1.67482869e-45 C*m = -0.00000000 a.u.
2042
mu(Z) = 2.09698 D = 6.99475129e-30 C*m = 0.82501250 a.u.
2043
|mu| = 2.09698 D = 6.99475129e-30 C*m = 0.82501250 a.u.
2046
--------------------------------------------------------------
2047
*** Electronic angular momentum ***
2048
--------------------------------------------------------------
2050
-Coordinates of the reference point (a.u.) :
2052
-------------------- -------------------- --------------------
2053
0.0000000000 0.0000000000 -0.0000000000
2055
-Electronic angular momentum (expectation values) :
2057
Lx = 0.00000000 a.u.
2058
Ly = 0.00000000 a.u.
2059
Lz = 0.00000000 a.u.
2062
--------------------------------------------------------------
2063
*** Electrostatic properties at atomic centers ***
2064
--------------------------------------------------------------
2066
-Coordinates of atomic centers (a.u.):
2068
--- ------ -------------------- -------------------- --------------------
2069
1 8 0.0000000000 0.0000000000 -0.1302943972
2070
2 1 0.0000000000 1.4111662265 1.0339333177
2071
3 1 0.0000000000 -1.4111662265 1.0339333177
2074
-Electrostatic potential and electric field (a.u.) :
2077
------ ------------ ------------ ------------ ------------
2078
1 -22.31664778 0.00000000 0.00000000 -0.12671274
2079
2 -1.01765997 0.00000000 0.01144813 -0.00103003
2080
3 -1.01765997 0.00000000 -0.01144813 -0.00103003
2083
-Electric field gradient (regular form) (a.u.):
2086
------ -------------------- -------------------- --------------------
2087
1 -1214.96891594 -1218.41147946 -1217.22637697
2088
2 -1.43747258 -1.92014280 -1.76791069
2089
3 -1.43747258 -1.92014280 -1.76791069
2092
------ -------------------- -------------------- --------------------
2093
1 0.00000000 0.00000000 -0.00000000
2094
2 0.00000000 0.00000000 1.60127310
2095
3 0.00000000 0.00000000 -1.60127310
2098
-Electric field gradient (traceless tensor form) (a.u.):
2100
Center XX - RR/3 YY - RR/3 ZZ - RR/3
2101
------ -------------------- -------------------- --------------------
2102
1 1.90000819 -1.54255534 -0.35745285
2103
2 0.27103611 -0.21163411 -0.05940200
2104
3 0.27103611 -0.21163411 -0.05940200
2107
------ -------------------- -------------------- --------------------
2108
1 0.00000000 0.00000000 -0.00000000
2109
2 0.00000000 0.00000000 1.60127310
2110
3 0.00000000 0.00000000 -1.60127310
2113
-Electron density (a.u.):
2116
------ --------------------
2122
--------------------------------------------------------------
2123
*** Miscellaneous properties ***
2124
--------------------------------------------------------------
2126
-Relativistic MVD one-electron corrections to the energy (a.u.):
2128
Mass-velocity (p^4) term : -0.245484978445147
2129
One-electron Darwin term : 0.194468017952621
2130
Total one-electron MVD terms : -0.051016960492526
2132
******************************************************************************
2133
tstop called on augustus.chemistry.gatech.edu
2134
Wed Mar 12 18:20:43 2008
2136
user time = 0.01 seconds = 0.00 minutes
2137
system time = 0.00 seconds = 0.00 minutes
2138
total time = 0 seconds = 0.00 minutes
2139
******************************************************************************
2140
tstart called on augustus.chemistry.gatech.edu
2141
Wed Mar 12 18:20:43 2008
2143
--------------------------------------------
2144
CINTS: An integrals program written in C
2145
Justin T. Fermann and Edward F. Valeev
2146
--------------------------------------------
2151
Integral tolerance = 1e-15
2152
Max. memory to use = 2500000 double words
2153
Number of threads = 1
2154
LIBINT's real type length = 64 bit
2156
-CALCULATION CONSTANTS:
2157
Label = 6-31G** CASSCF H2O
2159
Number of atomic orbitals = 25
2160
Number of symmetry orbitals = 25
2161
Maximum AM in the basis = 2
2163
-SYMMETRY INFORMATION;
2164
Computational point group = C2v
2165
Number of irreps = 4
2166
Rotational invariance condition satisfied.
2167
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
2171
-CASSCF forces in the reference frame (a.u.):
2173
------ ----------------- ----------------- -----------------
2174
1 0.000000000000 0.000000000000 -0.003965250206
2175
2 0.000000000000 -0.001554317314 0.001982625103
2176
3 0.000000000000 0.001554317314 0.001982625103
2178
******************************************************************************
2179
tstop called on augustus.chemistry.gatech.edu
2180
Wed Mar 12 18:20:44 2008
2182
user time = 0.09 seconds = 0.00 minutes
2183
system time = 0.00 seconds = 0.00 minutes
2184
total time = 1 seconds = 0.02 minutes
2186
------------------------------------------------------
2187
OPTKING: for internal coordinate optimizations
2188
------------------------------------------------------
2190
Cartesian geometry and possibly gradient in a.u. with masses
2191
8.0 15.99491462 0.0000000000 0.0000000000 -0.1302943972
2192
1.0 1.00782503 0.0000000000 1.4111662265 1.0339333177
2193
1.0 1.00782503 0.0000000000 -1.4111662265 1.0339333177
2194
0.0000000000 0.0000000000 -0.0039652502
2195
0.0000000000 -0.0015543173 0.0019826251
2196
0.0000000000 0.0015543173 0.0019826251
2198
Searching for geometrical constraints...none found.
2200
Simple Internal Coordinates and Values
2202
(1 1 2) (0.96809305)
2203
(2 1 3) (0.96809305)
2205
(3 2 1 3) (100.95398477)
2207
** Taking normal optimization step. **
2209
Current CASSCF energy before step -76.0756997305
2211
Taking geometry step number 2
2213
BuB^t Determinant: 2.523405e+00
2215
Force Constants read from PSIF_OPTKING
2217
Performing BFGS Hessian update with previous 1 gradient(s).
2219
Scaling displacements by 1.000000
2221
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
2222
Value Force Displacement New Value
2223
1 0.96809305 -0.00051712 -0.00098591 0.96710714
2224
2 0.96809305 -0.00051712 -0.00098591 0.96710714
2225
3 1.76197943 0.02008705 0.02565141 1.78763083
2226
MAX force: 0.0200870526 RMS force: 0.0116049486
2228
Back-transformation to cartesian coordinates...
2229
Iter RMS Delta(dx) RMS Delta(dq)
2230
2 0.005452560876 0.000066626188
2231
3 0.000036991448 0.000000001179
2232
4 0.000000000432 0.000000000000
2233
Convergence to displaced geometry took 4 iterations.
2235
New Cartesian Geometry in a.u.
2236
8.0 0.0000000000 0.0000000000 -0.1281275476
2237
1.0 0.0000000000 1.4245295622 1.0167385804
2238
1.0 0.0000000000 -1.4245295622 1.0167385804
2240
Geometry written to chkpt
2242
******** OPTKING execution completed ********
2244
******************************************************************************
2245
tstart called on augustus.chemistry.gatech.edu
2246
Wed Mar 12 18:20:44 2008
2248
--------------------------------------------
2249
CINTS: An integrals program written in C
2250
Justin T. Fermann and Edward F. Valeev
2251
--------------------------------------------
2256
Integral tolerance = 1e-15
2257
Max. memory to use = 2500000 double words
2258
Number of threads = 1
2259
LIBINT's real type length = 64 bit
2261
-CALCULATION CONSTANTS:
2262
Label = 6-31G** CASSCF H2O
2264
Number of atomic orbitals = 25
2265
Number of symmetry orbitals = 25
2266
Maximum AM in the basis = 2
2268
-SYMMETRY INFORMATION;
2269
Computational point group = C2v
2270
Number of irreps = 4
2272
Wrote 13617 two-electron integrals to IWL file 33
2274
******************************************************************************
2275
tstop called on augustus.chemistry.gatech.edu
2276
Wed Mar 12 18:20:44 2008
2278
user time = 0.01 seconds = 0.00 minutes
2279
system time = 0.00 seconds = 0.00 minutes
2280
total time = 0 seconds = 0.00 minutes
2281
******************************************************************************
2282
tstart called on augustus.chemistry.gatech.edu
2283
Wed Mar 12 18:20:44 2008
2286
------------------------------------------
2288
CSCF3.0: An SCF program written in C
2290
Written by too many people to mention here
2292
------------------------------------------
2294
I think the multiplicity is 1.
2295
If this is wrong, please specify the MULTP keyword
2297
label = 6-31G** CASSCF H2O
2308
nuclear repulsion energy 9.1057997163380
2310
using old vector from file30 as initial guess
2311
energy from old vector: -76.01729657
2313
level shift = 0.100000
2315
level shifting will stop after 10 cycles
2316
diis scale factor = 1.000000
2317
iterations before extrapolation = 0
2318
6 error matrices will be kept
2320
keeping integrals in 114320 bytes of core
2322
The lowest eigenvalue of the overlap matrix was 2.219549e-02
2325
Reading Occupations from checkpoint file.
2327
Symmetry block: A1 A2 B1 B2
2331
Only orbital orthogonalization has been performed
2332
******************************************************************************
2333
tstop called on augustus.chemistry.gatech.edu
2334
Wed Mar 12 18:20:44 2008
2336
user time = 0.00 seconds = 0.00 minutes
2337
system time = 0.00 seconds = 0.00 minutes
2338
total time = 0 seconds = 0.00 minutes
2339
******************************************************************************
2340
tstart called on augustus.chemistry.gatech.edu
2341
Wed Mar 12 18:20:44 2008
2344
*******************************************************
2349
*******************************************************
2353
******************************************************************************
2354
tstart called on augustus.chemistry.gatech.edu
2355
Wed Mar 12 18:20:45 2008
2358
*******************************************************
2364
*******************************************************
2368
Note: Calculation requested is a full CI.
2369
Resetting EX_LVL to 8 and turning on all excitations
2373
EX LVL = 8 H0 BLOCKSIZE = 400
2374
VAL EX LVL = 0 H0 GUESS SIZE= 400
2375
H0COUPLINGSIZE= 0 H0 COUPLING = no
2376
NPRINT = 20 MAX DET = 10000
2377
MAXITER = 12 FREEZE CORE = yes
2378
NUM ROOTS = 1 ICORE = 1
2380
CONV = 7 MIXED = yes
2381
E CONV = 8 MIXED4 = yes
2382
OEI FILE = 35 R4S = no
2383
OEI ERASE = no REPL OTF = no
2384
TEI FILE = 72 DIAG METHOD = SEM
2385
PRECONDITIONER= DAVIDSON UPDATE = DAVIDSON
2386
S = 0.000000 Ms0 = yes
2387
TEI ERASE = no MAXNVECT = 13
2388
RESTART = no RESTART VECS = 0
2389
GUESS VECTOR = D FILE OPENTYPE = NONE
2391
COLLAPSE SIZE = 1 HD AVE = EVANGELISTI
2392
LSE = no LSE ITER = 0
2393
HD OTF = yes NO DFILE = no
2394
MPN = no MPN SCHMIDT = no
2396
WIGNER = no ZERO BLOCKS = no
2397
PERT Z = 1.0000 ROOT = 0
2398
PTHREADS = no NTHREADS = 1
2399
EXPORT VECTOR = no NUM EXPORT = 0
2400
FILTER_GUESS = no SF_RESTRICT = no
2401
OPDM = yes TRANS DENSITY= no
2405
EX_TYPE = 1 1 1 1 1 1 1 1
2406
STATE AVERAGE = 1(1.00)
2407
STATE AVERAGE = 1(1.00)
2410
NMO = 25 NUM ALP = 5
2411
ORBS IN CI = 6 NUM ALP EXPL = 4
2412
FROZEN CORE = 1 NUM BET = 5
2413
RESTR CORE = 0 NUM BET EXPL = 4
2415
RAS1 LVL = -1 A RAS3 MAX = 0
2416
RAS1 MIN = 2 B RAS3 MAX = 0
2417
A RAS1 LVL = -1 RAS4 LVL = 6
2418
A RAS1 MIN = 1 A RAS4 MAX = 0
2419
A RAS1 MAX = 1 B RAS4 MAX = 0
2420
B RAS1 LVL = -1 RAS4 MAX = 0
2421
B RAS1 MIN = 1 A RAS34 MAX = 0
2422
B RAS1 MAX = 1 B RAS34 MAX = 0
2423
RAS3 LVL = 6 RAS34 MAX = 0
2428
FROZEN DOCC = 1 0 0 0
2429
FROZEN UOCC = 8 2 3 5
2434
*******************************************************
2437
There are 15 alpha strings
2438
There are 15 beta strings
2439
CI space contains 4 blocks
2441
CI space requires 65 determinants
2443
Check SCF Energy from 1- and 2-electron integrals
2445
SCF Energy (ref): -76.0172965718
2446
Nuclear repulsion energy: 9.1057997163
2447
One-electron energy: -41.6592650739
2448
Two-electron energy: 17.6644797644
2449
Frozen core energy: -61.1322877840
2450
Total electronic energy: -85.1270730936
2451
Total SCF energy: -76.0212733772
2453
*** Calculated Energy Differs from SCF Energy in CHKPT ! ***
2455
CI vector/subblock length = 65
2457
*** H0 Block Eigenvalue = -76.07573961
2459
Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
2460
Energy convergence = 1e-08
2461
RMS CI vector convergence = 1e-07
2463
Attempting to use 1 previous converged vectors
2464
Iter 0 Root 1 = -76.075733162 Delta_E -2.405E+01 Delta_C 2.918E-03
2465
Iter 1 Root 1 = -76.075738938 Delta_E -5.776E-06 Delta_C 1.243E-03
2466
Iter 2 Root 1 = -76.075739570 Delta_E -6.328E-07 Delta_C 3.213E-04
2467
Iter 3 Root 1 = -76.075739611 Delta_E -4.064E-08 Delta_C 8.388E-05
2468
Iter 4 Root 1 = -76.075739613 Delta_E -2.256E-09 Delta_C 1.109E-05
2469
Iter 5 Root 1 = -76.075739613 Delta_E -3.880E-11 Delta_C 1.648E-06
2470
Iter 6 Root 1 = -76.075739613 Delta_E -9.450E-13 Delta_C 2.232E-07
2471
Warning: Norm of correction (root 0) is < 1.0E-13
2472
Iter 7 Root 1 = -76.075739613 Delta_E -1.776E-14 Delta_C 2.838E-08 c
2474
* ROOT 1 CI total energy = -76.0757396133229
2477
The 20 most important determinants
2479
1 -0.988337 ( 3, 3) 2A1 X 3A1 X 1B1 X 1B2 X
2480
2 0.076476 ( 6, 6) 2A1 X 3A1 X 1B1 X 2B2 X
2481
3 0.049628 ( 4, 4) 2A1 X 4A1 X 1B1 X 1B2 X
2482
4 0.048085 ( 4, 6) 2A1 X 3A1 B 4A1 A 1B1 X 1B2 A 2B2 B
2483
5 0.048085 ( 6, 4) 2A1 X 3A1 A 4A1 B 1B1 X 1B2 B 2B2 A
2484
6 0.030342 ( 4, 5) 2A1 A 3A1 B 4A1 X 1B1 X 1B2 X
2485
7 0.030342 ( 5, 4) 2A1 B 3A1 A 4A1 X 1B1 X 1B2 X
2486
8 0.029738 ( 5, 6) 2A1 B 3A1 X 4A1 A 1B1 X 1B2 A 2B2 B
2487
9 0.029738 ( 6, 5) 2A1 A 3A1 X 4A1 B 1B1 X 1B2 B 2B2 A
2488
10 0.028655 ( 5, 5) 3A1 X 4A1 X 1B1 X 1B2 X
2489
11 0.028114 ( 9, 9) 2A1 X 3A1 X 4A1 X 1B1 X
2490
12 0.026999 ( 10, 10) 2A1 X 1B1 X 1B2 X 2B2 X
2491
13 0.024315 ( 3, 7) 2A1 X 3A1 A 4A1 B 1B1 X 1B2 A 2B2 B
2492
14 0.024315 ( 7, 3) 2A1 X 3A1 B 4A1 A 1B1 X 1B2 B 2B2 A
2493
15 -0.023770 ( 9, 10) 2A1 X 3A1 A 4A1 A 1B1 X 1B2 B 2B2 B
2494
16 -0.023770 ( 10, 9) 2A1 X 3A1 B 4A1 B 1B1 X 1B2 A 2B2 A
2495
17 -0.018907 ( 9, 11) 2A1 A 3A1 X 4A1 A 1B1 X 1B2 B 2B2 B
2496
18 -0.018907 ( 11, 9) 2A1 B 3A1 X 4A1 B 1B1 X 1B2 A 2B2 A
2497
19 0.016971 ( 11, 11) 3A1 X 1B1 X 1B2 X 2B2 X
2498
20 0.015107 ( 13, 13) 2A1 X 3A1 X 4A1 X 1B2 X
2503
Wrote MO-basis OPDM 1 to disk
2504
Wrote MO-basis OPDM to disk
2507
Total Time (s) %Time %Relative
2508
-----------------------------------------------------
2518
"A good bug is a dead bug"
2522
"I didn't write FORTRAN. That's the problem."
2526
******************************************************************************
2527
tstop called on augustus.chemistry.gatech.edu
2528
Wed Mar 12 18:20:45 2008
2530
user time = 0.02 seconds = 0.00 minutes
2531
system time = 0.00 seconds = 0.00 minutes
2532
total time = 0 seconds = 0.00 minutes
2533
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
2534
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
2536
Trace of one-pdm = 10.000000000000
2537
Trace of two-pdm = 45.000000000000
2539
D E T C A S: C. David Sherrill, April 27 1998
2541
... calculation continuing ...
2542
Forming approximate diagonal orbital Hessian
2544
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
2545
Attempting to use 1 previous converged vectors
2546
Iter 0 Root 1 = -76.075758246 Delta_E -2.405E+01 Delta_C 7.944E-04
2547
Iter 1 Root 1 = -76.075758661 Delta_E -4.155E-07 Delta_C 2.349E-04
2548
Iter 2 Root 1 = -76.075758680 Delta_E -1.902E-08 Delta_C 6.058E-05
2549
Iter 3 Root 1 = -76.075758682 Delta_E -1.268E-09 Delta_C 1.257E-05 c
2551
* ROOT 1 CI total energy = -76.0757586817115
2553
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
2554
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
2556
Trace of one-pdm = 10.000000000000
2557
Trace of two-pdm = 45.000000000000
2559
D E T C A S: C. David Sherrill, April 27 1998
2561
... calculation continuing ...
2562
Forming approximate diagonal orbital Hessian
2564
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
2565
Attempting to use 1 previous converged vectors
2566
Iter 0 Root 1 = -76.075759782 Delta_E -2.405E+01 Delta_C 3.822E-04
2567
Iter 1 Root 1 = -76.075759864 Delta_E -8.222E-08 Delta_C 1.235E-04
2568
Iter 2 Root 1 = -76.075759869 Delta_E -4.886E-09 Delta_C 3.389E-05
2569
Iter 3 Root 1 = -76.075759869 Delta_E -3.816E-10 Delta_C 5.348E-06 c
2571
* ROOT 1 CI total energy = -76.0757598692990
2573
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
2574
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
2576
Trace of one-pdm = 10.000000000000
2577
Trace of two-pdm = 45.000000000000
2579
D E T C A S: C. David Sherrill, April 27 1998
2581
... calculation continuing ...
2582
Forming approximate diagonal orbital Hessian
2584
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
2585
Attempting to use 1 previous converged vectors
2586
Iter 0 Root 1 = -76.075759984 Delta_E -2.405E+01 Delta_C 2.593E-04
2587
Iter 1 Root 1 = -76.075760015 Delta_E -3.134E-08 Delta_C 7.617E-05
2588
Iter 2 Root 1 = -76.075760017 Delta_E -1.874E-09 Delta_C 2.154E-05
2589
Iter 3 Root 1 = -76.075760017 Delta_E -1.667E-10 Delta_C 4.228E-06 c
2591
* ROOT 1 CI total energy = -76.0757600171291
2593
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
2594
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
2596
Trace of one-pdm = 10.000000000000
2597
Trace of two-pdm = 45.000000000000
2599
D E T C A S: C. David Sherrill, April 27 1998
2601
... calculation continuing ...
2602
Forming approximate diagonal orbital Hessian
2604
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
2605
Attempting to use 1 previous converged vectors
2606
Iter 0 Root 1 = -76.075760051 Delta_E -2.405E+01 Delta_C 1.995E-04
2607
Iter 1 Root 1 = -76.075760070 Delta_E -1.887E-08 Delta_C 6.011E-05
2608
Iter 2 Root 1 = -76.075760072 Delta_E -1.237E-09 Delta_C 1.706E-05
2609
Iter 3 Root 1 = -76.075760072 Delta_E -1.073E-10 Delta_C 3.564E-06 c
2611
* ROOT 1 CI total energy = -76.0757600716366
2613
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
2614
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
2616
Trace of one-pdm = 10.000000000000
2617
Trace of two-pdm = 45.000000000000
2619
D E T C A S: C. David Sherrill, April 27 1998
2621
... calculation continuing ...
2622
Forming approximate diagonal orbital Hessian
2624
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
2625
Attempting to use 1 previous converged vectors
2626
Iter 0 Root 1 = -76.075760075 Delta_E -2.405E+01 Delta_C 7.544E-05
2627
Iter 1 Root 1 = -76.075760078 Delta_E -2.672E-09 Delta_C 1.692E-05
2628
Iter 2 Root 1 = -76.075760078 Delta_E -1.040E-10 Delta_C 5.758E-06
2629
Iter 3 Root 1 = -76.075760078 Delta_E -1.221E-11 Delta_C 1.338E-06 c
2631
* ROOT 1 CI total energy = -76.0757600781818
2633
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
2634
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
2636
Trace of one-pdm = 10.000000000000
2637
Trace of two-pdm = 45.000000000000
2639
D E T C A S: C. David Sherrill, April 27 1998
2641
... calculation continuing ...
2642
Forming approximate diagonal orbital Hessian
2644
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
2645
Attempting to use 1 previous converged vectors
2646
Iter 0 Root 1 = -76.075760079 Delta_E -2.405E+01 Delta_C 1.239E-05
2647
Iter 1 Root 1 = -76.075760079 Delta_E -7.025E-11 Delta_C 3.231E-06
2648
Iter 2 Root 1 = -76.075760079 Delta_E -4.238E-12 Delta_C 8.901E-07
2649
Iter 3 Root 1 = -76.075760079 Delta_E -3.126E-13 Delta_C 2.403E-07 c
2651
* ROOT 1 CI total energy = -76.0757600794258
2653
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
2654
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
2656
Trace of one-pdm = 10.000000000000
2657
Trace of two-pdm = 45.000000000000
2659
D E T C A S: C. David Sherrill, April 27 1998
2661
... calculation continuing ...
2662
Forming approximate diagonal orbital Hessian
2664
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
2665
Attempting to use 1 previous converged vectors
2666
Iter 0 Root 1 = -76.075760080 Delta_E -2.405E+01 Delta_C 6.397E-06
2667
Iter 1 Root 1 = -76.075760080 Delta_E -1.587E-11 Delta_C 1.107E-06
2668
Iter 2 Root 1 = -76.075760080 Delta_E -4.761E-13 Delta_C 2.879E-07 c
2670
* ROOT 1 CI total energy = -76.0757600802062
2672
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
2673
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
2675
Trace of one-pdm = 10.000000000000
2676
Trace of two-pdm = 45.000000000000
2678
D E T C A S: C. David Sherrill, April 27 1998
2680
... calculation continuing ...
2681
Forming approximate diagonal orbital Hessian
2682
Warning: diis matrix near-singular
2683
Determinant is -3.278E-20
2685
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
2686
Attempting to use 1 previous converged vectors
2687
Iter 0 Root 1 = -76.075760082 Delta_E -2.405E+01 Delta_C 1.232E-05
2688
Iter 1 Root 1 = -76.075760082 Delta_E -6.002E-11 Delta_C 2.231E-06
2689
Iter 2 Root 1 = -76.075760082 Delta_E -1.933E-12 Delta_C 6.471E-07
2690
Iter 3 Root 1 = -76.075760082 Delta_E -1.599E-13 Delta_C 1.429E-07 c
2692
* ROOT 1 CI total energy = -76.0757600815901
2694
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
2695
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
2697
Trace of one-pdm = 10.000000000000
2698
Trace of two-pdm = 45.000000000000
2700
D E T C A S: C. David Sherrill, April 27 1998
2702
... calculation continuing ...
2703
Forming approximate diagonal orbital Hessian
2704
Warning: diis matrix near-singular
2705
Determinant is -1.019E-18
2707
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
2708
Attempting to use 1 previous converged vectors
2709
Iter 0 Root 1 = -76.075760082 Delta_E -2.405E+01 Delta_C 9.251E-06
2710
Iter 1 Root 1 = -76.075760082 Delta_E -3.174E-11 Delta_C 2.057E-06
2711
Iter 2 Root 1 = -76.075760082 Delta_E -1.606E-12 Delta_C 4.610E-07
2712
Iter 3 Root 1 = -76.075760082 Delta_E -8.527E-14 Delta_C 7.791E-08 c
2714
* ROOT 1 CI total energy = -76.0757600819826
2716
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
2717
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
2719
Trace of one-pdm = 10.000000000000
2720
Trace of two-pdm = 45.000000000000
2722
D E T C A S: C. David Sherrill, April 27 1998
2724
... calculation continuing ...
2725
Forming approximate diagonal orbital Hessian
2726
Warning: diis matrix near-singular
2727
Determinant is -6.293E-19
2729
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
2730
Attempting to use 1 previous converged vectors
2731
Iter 0 Root 1 = -76.075760082 Delta_E -2.405E+01 Delta_C 1.703E-06
2732
Iter 1 Root 1 = -76.075760082 Delta_E -1.545E-12 Delta_C 5.628E-07
2733
Iter 2 Root 1 = -76.075760082 Delta_E -1.279E-13 Delta_C 1.365E-07
2734
Iter 3 Root 1 = -76.075760082 Delta_E -3.553E-15 Delta_C 2.950E-08 c
2736
* ROOT 1 CI total energy = -76.0757600819949
2738
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
2739
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
2741
Trace of one-pdm = 10.000000000000
2742
Trace of two-pdm = 45.000000000000
2744
D E T C A S: C. David Sherrill, April 27 1998
2746
... calculation continuing ...
2747
Forming approximate diagonal orbital Hessian
2748
Warning: diis matrix near-singular
2749
Determinant is -1.451E-21
2751
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
2752
Attempting to use 1 previous converged vectors
2753
Iter 0 Root 1 = -76.075760082 Delta_E -2.405E+01 Delta_C 5.112E-07
2754
Iter 1 Root 1 = -76.075760082 Delta_E -1.918E-13 Delta_C 1.930E-07
2755
Iter 2 Root 1 = -76.075760082 Delta_E -1.421E-14 Delta_C 5.242E-08 c
2757
* ROOT 1 CI total energy = -76.0757600819956
2759
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
2760
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
2762
Trace of one-pdm = 10.000000000000
2763
Trace of two-pdm = 45.000000000000
2765
D E T C A S: C. David Sherrill, April 27 1998
2767
*** Calculation Converged ***
2768
Forming approximate diagonal orbital Hessian
2770
*******************************************************
2773
* CASSCF total energy = -76.075760081995
2775
DETCAS MANAGER EXITING
2776
*******************************************************
2780
******************************************************************************
2781
tstop called on augustus.chemistry.gatech.edu
2782
Wed Mar 12 18:20:59 2008
2784
user time = 0.00 seconds = 0.00 minutes
2785
system time = 0.01 seconds = 0.00 minutes
2786
total time = 15 seconds = 0.25 minutes
2787
******************************************************************************
2788
tstart called on augustus.chemistry.gatech.edu
2789
Wed Mar 12 18:20:59 2008
2792
**************************************************
2793
* TRANSQT: Program to transform integrals from *
2794
* the SO basis to the MO basis. *
2796
* Daniel, David, & Justin *
2798
**************************************************
2802
Wavefunction = CASSCF
2803
Reference orbitals = RHF
2807
Delete Restricted Docc = No
2809
Memory (Mbytes) = 256.0
2811
First Tmp File = 150
2813
Source TEI File = 74
2822
Frozen Core OEI file = 35
2823
Sorted TEI file = 72
2824
Delete TEI source file = Yes
2825
Add TPDM Ref Part = No
2826
Do Bare OEI tranform = No
2827
Do FZC OEI tranform = No
2832
Print Sorted TE Ints = No
2833
Print Sorted OE Ints = No
2835
Check C Orthonormality = No
2840
Chkpt File Parameters:
2842
Number of irreps = 4
2846
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
2847
----- ----- ----- ------ ------ ------ ------ ------
2853
Nuclear Repulsion Energy = 9.1057997163
2854
Total SCF Energy = -76.0172965718
2856
Pre-sorting two-electron ints...
2859
Frozen core energy = 0.000000000000000
2860
Transforming two-electron ints...
2862
Sorting half-transformed integrals...
2863
Finished half-transform...
2864
Working on second half...
2866
Transformation finished.
2867
Two-electron integrals written to file77.
2869
Transforming one-electron integrals...
2870
One-pdm and lagrangian written to file76.
2871
******************************************************************************
2872
tstop called on augustus.chemistry.gatech.edu
2873
Wed Mar 12 18:21:00 2008
2875
user time = 0.02 seconds = 0.00 minutes
2876
system time = 0.01 seconds = 0.00 minutes
2877
total time = 1 seconds = 0.02 minutes
2878
******************************************************************************
2879
tstart called on augustus.chemistry.gatech.edu
2880
Wed Mar 12 18:21:00 2008
2882
**********************************************
2884
* A simple property program *
2885
* by a big TOOL fan *
2886
**********************************************
2889
TASKS to be performed :
2890
$One-particle density in MO basis in SQUARE form will be read from file73.
2891
$Only electric dipole moment will be computed.
2892
$Reference point for the electric multipole moments calculation is
2894
$Reference point for the electric angular momentum calculation is
2895
at (0.000000 0.000000 0.000000)
2896
$Electrostatic properties at the nuclei will be evaluated.
2898
Title : '6-31G** CASSCF H2O'
2900
List of PARAMETERS :
2902
# of molecular orbitals = 25
2903
# of basis functions = 25
2904
# of atomic orbitals = 25
2907
# of unique shells = 12
2908
# of primitives = 20
2911
List of GRID PARAMETERS :
2912
GRID_ORIGIN = ( 0.00000 0.00000 0.00000 )
2913
GRID_STEP_X = ( 0.00000 0.00000 0.00000 )
2914
GRID_STEP_Y = ( 0.00000 0.00000 0.00000 )
2920
Densities available up to root 1
2921
** Analyzing density number 1 **
2922
--------------------------------------------------------------
2923
** Mulliken population analysis of one-particle density **
2924
--------------------------------------------------------------
2926
-Gross orbital populations :
2929
------ ---- --- -----------
2957
-Atomic bond populations :
2961
1 7.0735255 0.2872201 0.2872201
2962
2 0.2872201 0.3546801 -0.0268613
2963
3 0.2872201 -0.0268613 0.3546801
2966
-Gross atomic populations and net charges :
2968
Center Atomic Population Net Charge
2969
------ ----------------- ----------
2970
1 8.623781 -0.623781
2971
2 0.688110 +0.311890
2972
3 0.688110 +0.311890
2975
--------------------------------------------------------------
2976
*** Electric multipole moments ***
2977
--------------------------------------------------------------
2979
-Coordinates of the reference point (a.u.) :
2981
-------------------- -------------------- --------------------
2982
0.0000000000 0.0000000000 0.0000000000
2984
-Electric dipole moment (expectation values) :
2986
mu(X) = 0.00000 D = 0.00000000e+00 C*m = 0.00000000 a.u.
2987
mu(Y) = 0.00000 D = 3.38642640e-45 C*m = 0.00000000 a.u.
2988
mu(Z) = 2.07553 D = 6.92322439e-30 C*m = 0.81657609 a.u.
2989
|mu| = 2.07553 D = 6.92322439e-30 C*m = 0.81657609 a.u.
2992
--------------------------------------------------------------
2993
*** Electronic angular momentum ***
2994
--------------------------------------------------------------
2996
-Coordinates of the reference point (a.u.) :
2998
-------------------- -------------------- --------------------
2999
0.0000000000 0.0000000000 -0.0000000000
3001
-Electronic angular momentum (expectation values) :
3003
Lx = 0.00000000 a.u.
3004
Ly = 0.00000000 a.u.
3005
Lz = 0.00000000 a.u.
3008
--------------------------------------------------------------
3009
*** Electrostatic properties at atomic centers ***
3010
--------------------------------------------------------------
3012
-Coordinates of atomic centers (a.u.):
3014
--- ------ -------------------- -------------------- --------------------
3015
1 8 0.0000000000 0.0000000000 -0.1281275476
3016
2 1 0.0000000000 1.4245295622 1.0167385804
3017
3 1 0.0000000000 -1.4245295622 1.0167385804
3020
-Electrostatic potential and electric field (a.u.) :
3023
------ ------------ ------------ ------------ ------------
3024
1 -22.31720551 0.00000000 -0.00000000 -0.12665117
3025
2 -1.01765498 0.00000000 0.00997347 0.00085100
3026
3 -1.01765498 0.00000000 -0.00997347 0.00085100
3029
-Electric field gradient (regular form) (a.u.):
3032
------ -------------------- -------------------- --------------------
3033
1 -1214.90039278 -1218.35638891 -1217.10775474
3034
2 -1.43579316 -1.92680396 -1.76125414
3035
3 -1.43579316 -1.92680396 -1.76125414
3038
------ -------------------- -------------------- --------------------
3039
1 0.00000000 0.00000000 -0.00000000
3040
2 0.00000000 0.00000000 1.59610733
3041
3 0.00000000 0.00000000 -1.59610733
3044
-Electric field gradient (traceless tensor form) (a.u.):
3046
Center XX - RR/3 YY - RR/3 ZZ - RR/3
3047
------ -------------------- -------------------- --------------------
3048
1 1.88778603 -1.56821010 -0.31957593
3049
2 0.27215726 -0.21885354 -0.05330373
3050
3 0.27215726 -0.21885354 -0.05330373
3053
------ -------------------- -------------------- --------------------
3054
1 0.00000000 0.00000000 -0.00000000
3055
2 0.00000000 0.00000000 1.59610733
3056
3 0.00000000 0.00000000 -1.59610733
3059
-Electron density (a.u.):
3062
------ --------------------
3068
--------------------------------------------------------------
3069
*** Miscellaneous properties ***
3070
--------------------------------------------------------------
3072
-Relativistic MVD one-electron corrections to the energy (a.u.):
3074
Mass-velocity (p^4) term : -0.245467001097912
3075
One-electron Darwin term : 0.194455096262340
3076
Total one-electron MVD terms : -0.051011904835572
3078
******************************************************************************
3079
tstop called on augustus.chemistry.gatech.edu
3080
Wed Mar 12 18:21:00 2008
3082
user time = 0.01 seconds = 0.00 minutes
3083
system time = 0.00 seconds = 0.00 minutes
3084
total time = 0 seconds = 0.00 minutes
3085
******************************************************************************
3086
tstart called on augustus.chemistry.gatech.edu
3087
Wed Mar 12 18:21:00 2008
3089
--------------------------------------------
3090
CINTS: An integrals program written in C
3091
Justin T. Fermann and Edward F. Valeev
3092
--------------------------------------------
3097
Integral tolerance = 1e-15
3098
Max. memory to use = 2500000 double words
3099
Number of threads = 1
3100
LIBINT's real type length = 64 bit
3102
-CALCULATION CONSTANTS:
3103
Label = 6-31G** CASSCF H2O
3105
Number of atomic orbitals = 25
3106
Number of symmetry orbitals = 25
3107
Maximum AM in the basis = 2
3109
-SYMMETRY INFORMATION;
3110
Computational point group = C2v
3111
Number of irreps = 4
3112
Rotational invariance condition satisfied.
3113
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
3117
-CASSCF forces in the reference frame (a.u.):
3119
------ ----------------- ----------------- -----------------
3120
1 0.000000000000 0.000000000000 -0.000074474894
3121
2 0.000000000000 -0.000045203458 0.000037237447
3122
3 0.000000000000 0.000045203458 0.000037237447
3124
******************************************************************************
3125
tstop called on augustus.chemistry.gatech.edu
3126
Wed Mar 12 18:21:00 2008
3128
user time = 0.09 seconds = 0.00 minutes
3129
system time = 0.00 seconds = 0.00 minutes
3130
total time = 0 seconds = 0.00 minutes
3132
------------------------------------------------------
3133
OPTKING: for internal coordinate optimizations
3134
------------------------------------------------------
3136
Cartesian geometry and possibly gradient in a.u. with masses
3137
8.0 15.99491462 0.0000000000 0.0000000000 -0.1281275476
3138
1.0 1.00782503 0.0000000000 1.4245295622 1.0167385804
3139
1.0 1.00782503 0.0000000000 -1.4245295622 1.0167385804
3140
0.0000000000 0.0000000000 -0.0000744749
3141
0.0000000000 -0.0000452035 0.0000372374
3142
0.0000000000 0.0000452035 0.0000372374
3144
Searching for geometrical constraints...none found.
3146
Simple Internal Coordinates and Values
3148
(1 1 2) (0.96710714)
3149
(2 1 3) (0.96710714)
3151
(3 2 1 3) (102.42370216)
3153
** Taking normal optimization step. **
3155
Current CASSCF energy before step -76.0757600820
3157
Taking geometry step number 3
3159
BuB^t Determinant: 2.532276e+00
3161
Force Constants read from PSIF_OPTKING
3163
Performing BFGS Hessian update with previous 2 gradient(s).
3165
Scaling displacements by 1.000000
3167
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
3168
Value Force Displacement New Value
3169
1 0.96710714 0.00009810 -0.00000678 0.96710035
3170
2 0.96710714 0.00009810 -0.00000678 0.96710035
3171
3 1.78763083 0.00045689 0.00058676 1.78821759
3172
MAX force: 0.0004568914 RMS force: 0.0002756797
3174
Back-transformation to cartesian coordinates...
3175
Iter RMS Delta(dx) RMS Delta(dq)
3176
2 0.000124837614 0.000000034065
3177
3 0.000000018932 0.000000000000
3178
Convergence to displaced geometry took 3 iterations.
3180
New Cartesian Geometry in a.u.
3181
8.0 0.0000000000 0.0000000000 -0.1280798718
3182
1.0 0.0000000000 1.4248553879 1.0163602557
3183
1.0 0.0000000000 -1.4248553879 1.0163602557
3185
Geometry written to chkpt
3187
******** OPTKING execution completed ********
3189
******************************************************************************
3190
tstart called on augustus.chemistry.gatech.edu
3191
Wed Mar 12 18:21:01 2008
3193
--------------------------------------------
3194
CINTS: An integrals program written in C
3195
Justin T. Fermann and Edward F. Valeev
3196
--------------------------------------------
3201
Integral tolerance = 1e-15
3202
Max. memory to use = 2500000 double words
3203
Number of threads = 1
3204
LIBINT's real type length = 64 bit
3206
-CALCULATION CONSTANTS:
3207
Label = 6-31G** CASSCF H2O
3209
Number of atomic orbitals = 25
3210
Number of symmetry orbitals = 25
3211
Maximum AM in the basis = 2
3213
-SYMMETRY INFORMATION;
3214
Computational point group = C2v
3215
Number of irreps = 4
3217
Wrote 13617 two-electron integrals to IWL file 33
3219
******************************************************************************
3220
tstop called on augustus.chemistry.gatech.edu
3221
Wed Mar 12 18:21:01 2008
3223
user time = 0.02 seconds = 0.00 minutes
3224
system time = 0.00 seconds = 0.00 minutes
3225
total time = 0 seconds = 0.00 minutes
3226
******************************************************************************
3227
tstart called on augustus.chemistry.gatech.edu
3228
Wed Mar 12 18:21:01 2008
3231
------------------------------------------
3233
CSCF3.0: An SCF program written in C
3235
Written by too many people to mention here
3237
------------------------------------------
3239
I think the multiplicity is 1.
3240
If this is wrong, please specify the MULTP keyword
3242
label = 6-31G** CASSCF H2O
3253
nuclear repulsion energy 9.1057808466226
3255
using old vector from file30 as initial guess
3256
energy from old vector: -76.01729657
3258
level shift = 0.100000
3260
level shifting will stop after 10 cycles
3261
diis scale factor = 1.000000
3262
iterations before extrapolation = 0
3263
6 error matrices will be kept
3265
keeping integrals in 114320 bytes of core
3267
The lowest eigenvalue of the overlap matrix was 2.219594e-02
3270
Reading Occupations from checkpoint file.
3272
Symmetry block: A1 A2 B1 B2
3276
Only orbital orthogonalization has been performed
3277
******************************************************************************
3278
tstop called on augustus.chemistry.gatech.edu
3279
Wed Mar 12 18:21:01 2008
3281
user time = 0.01 seconds = 0.00 minutes
3282
system time = 0.00 seconds = 0.00 minutes
3283
total time = 0 seconds = 0.00 minutes
3284
******************************************************************************
3285
tstart called on augustus.chemistry.gatech.edu
3286
Wed Mar 12 18:21:01 2008
3289
*******************************************************
3294
*******************************************************
3298
******************************************************************************
3299
tstart called on augustus.chemistry.gatech.edu
3300
Wed Mar 12 18:21:01 2008
3303
*******************************************************
3309
*******************************************************
3313
Note: Calculation requested is a full CI.
3314
Resetting EX_LVL to 8 and turning on all excitations
3318
EX LVL = 8 H0 BLOCKSIZE = 400
3319
VAL EX LVL = 0 H0 GUESS SIZE= 400
3320
H0COUPLINGSIZE= 0 H0 COUPLING = no
3321
NPRINT = 20 MAX DET = 10000
3322
MAXITER = 12 FREEZE CORE = yes
3323
NUM ROOTS = 1 ICORE = 1
3325
CONV = 7 MIXED = yes
3326
E CONV = 8 MIXED4 = yes
3327
OEI FILE = 35 R4S = no
3328
OEI ERASE = no REPL OTF = no
3329
TEI FILE = 72 DIAG METHOD = SEM
3330
PRECONDITIONER= DAVIDSON UPDATE = DAVIDSON
3331
S = 0.000000 Ms0 = yes
3332
TEI ERASE = no MAXNVECT = 13
3333
RESTART = no RESTART VECS = 0
3334
GUESS VECTOR = D FILE OPENTYPE = NONE
3336
COLLAPSE SIZE = 1 HD AVE = EVANGELISTI
3337
LSE = no LSE ITER = 0
3338
HD OTF = yes NO DFILE = no
3339
MPN = no MPN SCHMIDT = no
3341
WIGNER = no ZERO BLOCKS = no
3342
PERT Z = 1.0000 ROOT = 0
3343
PTHREADS = no NTHREADS = 1
3344
EXPORT VECTOR = no NUM EXPORT = 0
3345
FILTER_GUESS = no SF_RESTRICT = no
3346
OPDM = yes TRANS DENSITY= no
3350
EX_TYPE = 1 1 1 1 1 1 1 1
3351
STATE AVERAGE = 1(1.00)
3352
STATE AVERAGE = 1(1.00)
3355
NMO = 25 NUM ALP = 5
3356
ORBS IN CI = 6 NUM ALP EXPL = 4
3357
FROZEN CORE = 1 NUM BET = 5
3358
RESTR CORE = 0 NUM BET EXPL = 4
3360
RAS1 LVL = -1 A RAS3 MAX = 0
3361
RAS1 MIN = 2 B RAS3 MAX = 0
3362
A RAS1 LVL = -1 RAS4 LVL = 6
3363
A RAS1 MIN = 1 A RAS4 MAX = 0
3364
A RAS1 MAX = 1 B RAS4 MAX = 0
3365
B RAS1 LVL = -1 RAS4 MAX = 0
3366
B RAS1 MIN = 1 A RAS34 MAX = 0
3367
B RAS1 MAX = 1 B RAS34 MAX = 0
3368
RAS3 LVL = 6 RAS34 MAX = 0
3373
FROZEN DOCC = 1 0 0 0
3374
FROZEN UOCC = 8 2 3 5
3379
*******************************************************
3382
There are 15 alpha strings
3383
There are 15 beta strings
3384
CI space contains 4 blocks
3386
CI space requires 65 determinants
3388
Check SCF Energy from 1- and 2-electron integrals
3390
SCF Energy (ref): -76.0172965718
3391
Nuclear repulsion energy: 9.1057808466
3392
One-electron energy: -41.6597534081
3393
Two-electron energy: 17.6619852888
3394
Frozen core energy: -61.1293561569
3395
Total electronic energy: -85.1271242762
3396
Total SCF energy: -76.0213434296
3398
*** Calculated Energy Differs from SCF Energy in CHKPT ! ***
3400
CI vector/subblock length = 65
3402
*** H0 Block Eigenvalue = -76.07576010
3404
Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
3405
Energy convergence = 1e-08
3406
RMS CI vector convergence = 1e-07
3408
Attempting to use 1 previous converged vectors
3409
Iter 0 Root 1 = -76.075760100 Delta_E -2.405E+01 Delta_C 6.012E-05
3410
Iter 1 Root 1 = -76.075760102 Delta_E -2.500E-09 Delta_C 2.410E-05
3411
Iter 2 Root 1 = -76.075760103 Delta_E -2.294E-10 Delta_C 6.485E-06
3412
Iter 3 Root 1 = -76.075760103 Delta_E -1.631E-11 Delta_C 1.741E-06
3413
Iter 4 Root 1 = -76.075760103 Delta_E -9.877E-13 Delta_C 2.346E-07
3414
Warning: Norm of correction (root 0) is < 1.0E-13
3415
Iter 5 Root 1 = -76.075760103 Delta_E -1.421E-14 Delta_C 3.484E-08 c
3417
* ROOT 1 CI total energy = -76.0757601025259
3420
The 20 most important determinants
3422
1 -0.988366 ( 3, 3) 2A1 X 3A1 X 1B1 X 1B2 X
3423
2 0.076464 ( 6, 6) 2A1 X 3A1 X 1B1 X 2B2 X
3424
3 0.049393 ( 4, 4) 2A1 X 4A1 X 1B1 X 1B2 X
3425
4 0.047945 ( 4, 6) 2A1 X 3A1 B 4A1 A 1B1 X 1B2 A 2B2 B
3426
5 0.047945 ( 6, 4) 2A1 X 3A1 A 4A1 B 1B1 X 1B2 B 2B2 A
3427
6 0.030459 ( 4, 5) 2A1 A 3A1 B 4A1 X 1B1 X 1B2 X
3428
7 0.030459 ( 5, 4) 2A1 B 3A1 A 4A1 X 1B1 X 1B2 X
3429
8 0.029858 ( 5, 6) 2A1 B 3A1 X 4A1 A 1B1 X 1B2 A 2B2 B
3430
9 0.029858 ( 6, 5) 2A1 A 3A1 X 4A1 B 1B1 X 1B2 B 2B2 A
3431
10 0.028776 ( 5, 5) 3A1 X 4A1 X 1B1 X 1B2 X
3432
11 0.028194 ( 9, 9) 2A1 X 3A1 X 4A1 X 1B1 X
3433
12 0.026733 ( 10, 10) 2A1 X 1B1 X 1B2 X 2B2 X
3434
13 0.024216 ( 3, 7) 2A1 X 3A1 A 4A1 B 1B1 X 1B2 A 2B2 B
3435
14 0.024216 ( 7, 3) 2A1 X 3A1 B 4A1 A 1B1 X 1B2 B 2B2 A
3436
15 -0.023729 ( 9, 10) 2A1 X 3A1 A 4A1 A 1B1 X 1B2 B 2B2 B
3437
16 -0.023729 ( 10, 9) 2A1 X 3A1 B 4A1 B 1B1 X 1B2 A 2B2 A
3438
17 -0.018955 ( 9, 11) 2A1 A 3A1 X 4A1 A 1B1 X 1B2 B 2B2 B
3439
18 -0.018955 ( 11, 9) 2A1 B 3A1 X 4A1 B 1B1 X 1B2 A 2B2 A
3440
19 0.016976 ( 11, 11) 3A1 X 1B1 X 1B2 X 2B2 X
3441
20 0.015097 ( 13, 13) 2A1 X 3A1 X 4A1 X 1B2 X
3446
Wrote MO-basis OPDM 1 to disk
3447
Wrote MO-basis OPDM to disk
3450
Total Time (s) %Time %Relative
3451
-----------------------------------------------------
3461
"A good bug is a dead bug"
3465
"I didn't write FORTRAN. That's the problem."
3469
******************************************************************************
3470
tstop called on augustus.chemistry.gatech.edu
3471
Wed Mar 12 18:21:01 2008
3473
user time = 0.01 seconds = 0.00 minutes
3474
system time = 0.00 seconds = 0.00 minutes
3475
total time = 0 seconds = 0.00 minutes
3476
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
3477
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
3479
Trace of one-pdm = 10.000000000000
3480
Trace of two-pdm = 45.000000000000
3482
D E T C A S: C. David Sherrill, April 27 1998
3484
... calculation continuing ...
3485
Forming approximate diagonal orbital Hessian
3487
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
3488
Attempting to use 1 previous converged vectors
3489
Iter 0 Root 1 = -76.075760112 Delta_E -2.405E+01 Delta_C 1.738E-05
3490
Iter 1 Root 1 = -76.075760112 Delta_E -1.956E-10 Delta_C 4.905E-06
3491
Iter 2 Root 1 = -76.075760112 Delta_E -8.285E-12 Delta_C 1.296E-06
3492
Iter 3 Root 1 = -76.075760112 Delta_E -5.791E-13 Delta_C 2.671E-07 c
3494
* ROOT 1 CI total energy = -76.0757601122138
3496
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
3497
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
3499
Trace of one-pdm = 10.000000000000
3500
Trace of two-pdm = 45.000000000000
3502
D E T C A S: C. David Sherrill, April 27 1998
3504
... calculation continuing ...
3505
Forming approximate diagonal orbital Hessian
3507
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
3508
Attempting to use 1 previous converged vectors
3509
Iter 0 Root 1 = -76.075760113 Delta_E -2.405E+01 Delta_C 8.116E-06
3510
Iter 1 Root 1 = -76.075760113 Delta_E -3.532E-11 Delta_C 2.424E-06
3511
Iter 2 Root 1 = -76.075760113 Delta_E -1.879E-12 Delta_C 6.722E-07
3512
Iter 3 Root 1 = -76.075760113 Delta_E -1.492E-13 Delta_C 1.063E-07 c
3514
* ROOT 1 CI total energy = -76.0757601127694
3516
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
3517
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
3519
Trace of one-pdm = 10.000000000000
3520
Trace of two-pdm = 45.000000000000
3522
D E T C A S: C. David Sherrill, April 27 1998
3524
... calculation continuing ...
3525
Forming approximate diagonal orbital Hessian
3527
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
3528
Attempting to use 1 previous converged vectors
3529
Iter 0 Root 1 = -76.075760113 Delta_E -2.405E+01 Delta_C 5.559E-06
3530
Iter 1 Root 1 = -76.075760113 Delta_E -1.390E-11 Delta_C 1.527E-06
3531
Iter 2 Root 1 = -76.075760113 Delta_E -7.461E-13 Delta_C 4.422E-07
3532
Iter 3 Root 1 = -76.075760113 Delta_E -7.105E-14 Delta_C 8.652E-08 c
3534
* ROOT 1 CI total energy = -76.0757601128318
3536
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
3537
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
3539
Trace of one-pdm = 10.000000000000
3540
Trace of two-pdm = 45.000000000000
3542
D E T C A S: C. David Sherrill, April 27 1998
3544
... calculation continuing ...
3545
Forming approximate diagonal orbital Hessian
3547
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
3548
Attempting to use 1 previous converged vectors
3549
Iter 0 Root 1 = -76.075760113 Delta_E -2.405E+01 Delta_C 3.959E-06
3550
Iter 1 Root 1 = -76.075760113 Delta_E -7.198E-12 Delta_C 1.123E-06
3551
Iter 2 Root 1 = -76.075760113 Delta_E -4.263E-13 Delta_C 3.264E-07
3552
Iter 3 Root 1 = -76.075760113 Delta_E -3.908E-14 Delta_C 6.789E-08 c
3554
* ROOT 1 CI total energy = -76.0757601128546
3556
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
3557
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
3559
Trace of one-pdm = 10.000000000000
3560
Trace of two-pdm = 45.000000000000
3562
D E T C A S: C. David Sherrill, April 27 1998
3564
... calculation continuing ...
3565
Forming approximate diagonal orbital Hessian
3567
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
3568
Attempting to use 1 previous converged vectors
3569
Iter 0 Root 1 = -76.075760113 Delta_E -2.405E+01 Delta_C 1.748E-06
3570
Iter 1 Root 1 = -76.075760113 Delta_E -1.407E-12 Delta_C 3.902E-07
3571
Iter 2 Root 1 = -76.075760113 Delta_E -5.684E-14 Delta_C 1.322E-07
3572
Iter 3 Root 1 = -76.075760113 Delta_E -7.105E-15 Delta_C 3.086E-08 c
3574
* ROOT 1 CI total energy = -76.0757601128576
3576
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
3577
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
3579
Trace of one-pdm = 10.000000000000
3580
Trace of two-pdm = 45.000000000000
3582
D E T C A S: C. David Sherrill, April 27 1998
3584
*** Calculation Converged ***
3585
Forming approximate diagonal orbital Hessian
3587
*******************************************************
3590
* CASSCF total energy = -76.075760112855
3592
DETCAS MANAGER EXITING
3593
*******************************************************
3597
******************************************************************************
3598
tstop called on augustus.chemistry.gatech.edu
3599
Wed Mar 12 18:21:08 2008
3601
user time = 0.00 seconds = 0.00 minutes
3602
system time = 0.00 seconds = 0.00 minutes
3603
total time = 7 seconds = 0.12 minutes
3604
******************************************************************************
3605
tstart called on augustus.chemistry.gatech.edu
3606
Wed Mar 12 18:21:08 2008
3609
**************************************************
3610
* TRANSQT: Program to transform integrals from *
3611
* the SO basis to the MO basis. *
3613
* Daniel, David, & Justin *
3615
**************************************************
3619
Wavefunction = CASSCF
3620
Reference orbitals = RHF
3624
Delete Restricted Docc = No
3626
Memory (Mbytes) = 256.0
3628
First Tmp File = 150
3630
Source TEI File = 74
3639
Frozen Core OEI file = 35
3640
Sorted TEI file = 72
3641
Delete TEI source file = Yes
3642
Add TPDM Ref Part = No
3643
Do Bare OEI tranform = No
3644
Do FZC OEI tranform = No
3649
Print Sorted TE Ints = No
3650
Print Sorted OE Ints = No
3652
Check C Orthonormality = No
3657
Chkpt File Parameters:
3659
Number of irreps = 4
3663
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
3664
----- ----- ----- ------ ------ ------ ------ ------
3670
Nuclear Repulsion Energy = 9.1057808466
3671
Total SCF Energy = -76.0172965718
3673
Pre-sorting two-electron ints...
3676
Frozen core energy = 0.000000000000000
3677
Transforming two-electron ints...
3679
Sorting half-transformed integrals...
3680
Finished half-transform...
3681
Working on second half...
3683
Transformation finished.
3684
Two-electron integrals written to file77.
3686
Transforming one-electron integrals...
3687
One-pdm and lagrangian written to file76.
3688
******************************************************************************
3689
tstop called on augustus.chemistry.gatech.edu
3690
Wed Mar 12 18:21:08 2008
3692
user time = 0.02 seconds = 0.00 minutes
3693
system time = 0.01 seconds = 0.00 minutes
3694
total time = 0 seconds = 0.00 minutes
3695
******************************************************************************
3696
tstart called on augustus.chemistry.gatech.edu
3697
Wed Mar 12 18:21:08 2008
3699
**********************************************
3701
* A simple property program *
3702
* by a big TOOL fan *
3703
**********************************************
3706
TASKS to be performed :
3707
$One-particle density in MO basis in SQUARE form will be read from file73.
3708
$Only electric dipole moment will be computed.
3709
$Reference point for the electric multipole moments calculation is
3711
$Reference point for the electric angular momentum calculation is
3712
at (0.000000 0.000000 0.000000)
3713
$Electrostatic properties at the nuclei will be evaluated.
3715
Title : '6-31G** CASSCF H2O'
3717
List of PARAMETERS :
3719
# of molecular orbitals = 25
3720
# of basis functions = 25
3721
# of atomic orbitals = 25
3724
# of unique shells = 12
3725
# of primitives = 20
3728
List of GRID PARAMETERS :
3729
GRID_ORIGIN = ( 0.00000 0.00000 0.00000 )
3730
GRID_STEP_X = ( 0.00000 0.00000 0.00000 )
3731
GRID_STEP_Y = ( 0.00000 0.00000 0.00000 )
3737
Densities available up to root 1
3738
** Analyzing density number 1 **
3739
--------------------------------------------------------------
3740
** Mulliken population analysis of one-particle density **
3741
--------------------------------------------------------------
3743
-Gross orbital populations :
3746
------ ---- --- -----------
3774
-Atomic bond populations :
3778
1 7.0735566 0.2872310 0.2872310
3779
2 0.2872310 0.3546302 -0.0268404
3780
3 0.2872310 -0.0268404 0.3546302
3783
-Gross atomic populations and net charges :
3785
Center Atomic Population Net Charge
3786
------ ----------------- ----------
3787
1 8.623848 -0.623848
3788
2 0.688076 +0.311924
3789
3 0.688076 +0.311924
3792
--------------------------------------------------------------
3793
*** Electric multipole moments ***
3794
--------------------------------------------------------------
3796
-Coordinates of the reference point (a.u.) :
3798
-------------------- -------------------- --------------------
3799
0.0000000000 0.0000000000 0.0000000000
3801
-Electric dipole moment (expectation values) :
3803
mu(X) = 0.00000 D = 0.00000000e+00 C*m = 0.00000000 a.u.
3804
mu(Y) = -0.00000 D = -1.97081927e-45 C*m = -0.00000000 a.u.
3805
mu(Z) = 2.07504 D = 6.92158380e-30 C*m = 0.81638259 a.u.
3806
|mu| = 2.07504 D = 6.92158380e-30 C*m = 0.81638259 a.u.
3809
--------------------------------------------------------------
3810
*** Electronic angular momentum ***
3811
--------------------------------------------------------------
3813
-Coordinates of the reference point (a.u.) :
3815
-------------------- -------------------- --------------------
3816
0.0000000000 0.0000000000 -0.0000000000
3818
-Electronic angular momentum (expectation values) :
3820
Lx = 0.00000000 a.u.
3821
Ly = 0.00000000 a.u.
3822
Lz = 0.00000000 a.u.
3825
--------------------------------------------------------------
3826
*** Electrostatic properties at atomic centers ***
3827
--------------------------------------------------------------
3829
-Coordinates of atomic centers (a.u.):
3831
--- ------ -------------------- -------------------- --------------------
3832
1 8 0.0000000000 0.0000000000 -0.1280798718
3833
2 1 0.0000000000 1.4248553879 1.0163602557
3834
3 1 0.0000000000 -1.4248553879 1.0163602557
3837
-Electrostatic potential and electric field (a.u.) :
3840
------ ------------ ------------ ------------ ------------
3841
1 -22.31721566 0.00000000 0.00000000 -0.12664785
3842
2 -1.01765213 0.00000000 0.00992801 0.00088521
3843
3 -1.01765213 0.00000000 -0.00992801 0.00088521
3846
-Electric field gradient (regular form) (a.u.):
3849
------ -------------------- -------------------- --------------------
3850
1 -1214.89885625 -1218.35520392 -1217.10514232
3851
2 -1.43573636 -1.92688948 -1.76104982
3852
3 -1.43573636 -1.92688948 -1.76104982
3855
------ -------------------- -------------------- --------------------
3856
1 0.00000000 0.00000000 -0.00000000
3857
2 0.00000000 0.00000000 1.59591739
3858
3 0.00000000 0.00000000 -1.59591739
3861
-Electric field gradient (traceless tensor form) (a.u.):
3863
Center XX - RR/3 YY - RR/3 ZZ - RR/3
3864
------ -------------------- -------------------- --------------------
3865
1 1.88754458 -1.56880309 -0.31874149
3866
2 0.27215553 -0.21899759 -0.05315794
3867
3 0.27215553 -0.21899759 -0.05315794
3870
------ -------------------- -------------------- --------------------
3871
1 0.00000000 0.00000000 -0.00000000
3872
2 0.00000000 0.00000000 1.59591739
3873
3 0.00000000 0.00000000 -1.59591739
3876
-Electron density (a.u.):
3879
------ --------------------
3885
--------------------------------------------------------------
3886
*** Miscellaneous properties ***
3887
--------------------------------------------------------------
3889
-Relativistic MVD one-electron corrections to the energy (a.u.):
3891
Mass-velocity (p^4) term : -0.245466595615213
3892
One-electron Darwin term : 0.194454809885112
3893
Total one-electron MVD terms : -0.051011785730101
3895
******************************************************************************
3896
tstop called on augustus.chemistry.gatech.edu
3897
Wed Mar 12 18:21:08 2008
3899
user time = 0.01 seconds = 0.00 minutes
3900
system time = 0.00 seconds = 0.00 minutes
3901
total time = 0 seconds = 0.00 minutes
3902
******************************************************************************
3903
tstart called on augustus.chemistry.gatech.edu
3904
Wed Mar 12 18:21:08 2008
3906
--------------------------------------------
3907
CINTS: An integrals program written in C
3908
Justin T. Fermann and Edward F. Valeev
3909
--------------------------------------------
3914
Integral tolerance = 1e-15
3915
Max. memory to use = 2500000 double words
3916
Number of threads = 1
3917
LIBINT's real type length = 64 bit
3919
-CALCULATION CONSTANTS:
3920
Label = 6-31G** CASSCF H2O
3922
Number of atomic orbitals = 25
3923
Number of symmetry orbitals = 25
3924
Maximum AM in the basis = 2
3926
-SYMMETRY INFORMATION;
3927
Computational point group = C2v
3928
Number of irreps = 4
3929
Rotational invariance condition satisfied.
3930
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
3934
-CASSCF forces in the reference frame (a.u.):
3936
------ ----------------- ----------------- -----------------
3937
1 0.000000000000 0.000000000000 -0.000002437212
3938
2 0.000000000000 0.000000771485 0.000001218606
3939
3 0.000000000000 -0.000000771485 0.000001218606
3941
******************************************************************************
3942
tstop called on augustus.chemistry.gatech.edu
3943
Wed Mar 12 18:21:09 2008
3945
user time = 0.09 seconds = 0.00 minutes
3946
system time = 0.00 seconds = 0.00 minutes
3947
total time = 1 seconds = 0.02 minutes
3949
------------------------------------------------------
3950
OPTKING: for internal coordinate optimizations
3951
------------------------------------------------------
3953
Cartesian geometry and possibly gradient in a.u. with masses
3954
8.0 15.99491462 0.0000000000 0.0000000000 -0.1280798718
3955
1.0 1.00782503 0.0000000000 1.4248553879 1.0163602557
3956
1.0 1.00782503 0.0000000000 -1.4248553879 1.0163602557
3957
0.0000000000 0.0000000000 -0.0000024372
3958
0.0000000000 0.0000007715 0.0000012186
3959
0.0000000000 -0.0000007715 0.0000012186
3961
Searching for geometrical constraints...none found.
3963
Simple Internal Coordinates and Values
3965
(1 1 2) (0.96710035)
3966
(2 1 3) (0.96710035)
3968
(3 2 1 3) (102.45732082)
3970
** Taking normal optimization step. **
3972
Current CASSCF energy before step -76.0757601129
3974
Taking geometry step number 4
3976
BuB^t Determinant: 2.532396e+00
3978
Force Constants read from PSIF_OPTKING
3980
Performing BFGS Hessian update with previous 3 gradient(s).
3982
Scaling displacements by 1.000000
3984
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
3985
Value Force Displacement New Value
3986
1 0.96710035 -0.00001124 -0.00000180 0.96709855
3987
2 0.96710035 -0.00001124 -0.00000180 0.96709855
3988
3 1.78821759 0.00000372 0.00000602 1.78822362
3989
MAX force: 0.0000112425 RMS force: 0.0000094275
3991
Back-transformation to cartesian coordinates...
3992
Iter RMS Delta(dx) RMS Delta(dq)
3993
2 0.000001442841 0.000000000007
3994
3 0.000000000003 0.000000000000
3995
Convergence to displaced geometry took 3 iterations.
3997
New Cartesian Geometry in a.u.
3998
8.0 0.0000000000 0.0000000000 -0.1280791526
3999
1.0 0.0000000000 1.4248561777 1.0163545486
4000
1.0 0.0000000000 -1.4248561777 1.0163545486
4002
Geometry written to chkpt
4004
******** OPTKING execution completed ********
4006
******************************************************************************
4007
tstart called on augustus.chemistry.gatech.edu
4008
Wed Mar 12 18:21:09 2008
4010
--------------------------------------------
4011
CINTS: An integrals program written in C
4012
Justin T. Fermann and Edward F. Valeev
4013
--------------------------------------------
4018
Integral tolerance = 1e-15
4019
Max. memory to use = 2500000 double words
4020
Number of threads = 1
4021
LIBINT's real type length = 64 bit
4023
-CALCULATION CONSTANTS:
4024
Label = 6-31G** CASSCF H2O
4026
Number of atomic orbitals = 25
4027
Number of symmetry orbitals = 25
4028
Maximum AM in the basis = 2
4030
-SYMMETRY INFORMATION;
4031
Computational point group = C2v
4032
Number of irreps = 4
4034
Wrote 13617 two-electron integrals to IWL file 33
4036
******************************************************************************
4037
tstop called on augustus.chemistry.gatech.edu
4038
Wed Mar 12 18:21:09 2008
4040
user time = 0.01 seconds = 0.00 minutes
4041
system time = 0.00 seconds = 0.00 minutes
4042
total time = 0 seconds = 0.00 minutes
4043
******************************************************************************
4044
tstart called on augustus.chemistry.gatech.edu
4045
Wed Mar 12 18:21:10 2008
4048
------------------------------------------
4050
CSCF3.0: An SCF program written in C
4052
Written by too many people to mention here
4054
------------------------------------------
4056
I think the multiplicity is 1.
4057
If this is wrong, please specify the MULTP keyword
4059
label = 6-31G** CASSCF H2O
4070
nuclear repulsion energy 9.1057969801684
4072
using old vector from file30 as initial guess
4073
energy from old vector: -76.01729657
4075
level shift = 0.100000
4077
level shifting will stop after 10 cycles
4078
diis scale factor = 1.000000
4079
iterations before extrapolation = 0
4080
6 error matrices will be kept
4082
keeping integrals in 114320 bytes of core
4084
The lowest eigenvalue of the overlap matrix was 2.219588e-02
4087
Reading Occupations from checkpoint file.
4089
Symmetry block: A1 A2 B1 B2
4093
Only orbital orthogonalization has been performed
4094
******************************************************************************
4095
tstop called on augustus.chemistry.gatech.edu
4096
Wed Mar 12 18:21:10 2008
4098
user time = 0.00 seconds = 0.00 minutes
4099
system time = 0.00 seconds = 0.00 minutes
4100
total time = 0 seconds = 0.00 minutes
4101
******************************************************************************
4102
tstart called on augustus.chemistry.gatech.edu
4103
Wed Mar 12 18:21:10 2008
4106
*******************************************************
4111
*******************************************************
4115
******************************************************************************
4116
tstart called on augustus.chemistry.gatech.edu
4117
Wed Mar 12 18:21:10 2008
4120
*******************************************************
4126
*******************************************************
4130
Note: Calculation requested is a full CI.
4131
Resetting EX_LVL to 8 and turning on all excitations
4135
EX LVL = 8 H0 BLOCKSIZE = 400
4136
VAL EX LVL = 0 H0 GUESS SIZE= 400
4137
H0COUPLINGSIZE= 0 H0 COUPLING = no
4138
NPRINT = 20 MAX DET = 10000
4139
MAXITER = 12 FREEZE CORE = yes
4140
NUM ROOTS = 1 ICORE = 1
4142
CONV = 7 MIXED = yes
4143
E CONV = 8 MIXED4 = yes
4144
OEI FILE = 35 R4S = no
4145
OEI ERASE = no REPL OTF = no
4146
TEI FILE = 72 DIAG METHOD = SEM
4147
PRECONDITIONER= DAVIDSON UPDATE = DAVIDSON
4148
S = 0.000000 Ms0 = yes
4149
TEI ERASE = no MAXNVECT = 13
4150
RESTART = no RESTART VECS = 0
4151
GUESS VECTOR = D FILE OPENTYPE = NONE
4153
COLLAPSE SIZE = 1 HD AVE = EVANGELISTI
4154
LSE = no LSE ITER = 0
4155
HD OTF = yes NO DFILE = no
4156
MPN = no MPN SCHMIDT = no
4158
WIGNER = no ZERO BLOCKS = no
4159
PERT Z = 1.0000 ROOT = 0
4160
PTHREADS = no NTHREADS = 1
4161
EXPORT VECTOR = no NUM EXPORT = 0
4162
FILTER_GUESS = no SF_RESTRICT = no
4163
OPDM = yes TRANS DENSITY= no
4167
EX_TYPE = 1 1 1 1 1 1 1 1
4168
STATE AVERAGE = 1(1.00)
4169
STATE AVERAGE = 1(1.00)
4172
NMO = 25 NUM ALP = 5
4173
ORBS IN CI = 6 NUM ALP EXPL = 4
4174
FROZEN CORE = 1 NUM BET = 5
4175
RESTR CORE = 0 NUM BET EXPL = 4
4177
RAS1 LVL = -1 A RAS3 MAX = 0
4178
RAS1 MIN = 2 B RAS3 MAX = 0
4179
A RAS1 LVL = -1 RAS4 LVL = 6
4180
A RAS1 MIN = 1 A RAS4 MAX = 0
4181
A RAS1 MAX = 1 B RAS4 MAX = 0
4182
B RAS1 LVL = -1 RAS4 MAX = 0
4183
B RAS1 MIN = 1 A RAS34 MAX = 0
4184
B RAS1 MAX = 1 B RAS34 MAX = 0
4185
RAS3 LVL = 6 RAS34 MAX = 0
4190
FROZEN DOCC = 1 0 0 0
4191
FROZEN UOCC = 8 2 3 5
4196
*******************************************************
4199
There are 15 alpha strings
4200
There are 15 beta strings
4201
CI space contains 4 blocks
4203
CI space requires 65 determinants
4205
Check SCF Energy from 1- and 2-electron integrals
4207
SCF Energy (ref): -76.0172965718
4208
Nuclear repulsion energy: 9.1057969802
4209
One-electron energy: -41.6597215629
4210
Two-electron energy: 17.6619295424
4211
Frozen core energy: -61.1293496639
4212
Total electronic energy: -85.1271416844
4213
Total SCF energy: -76.0213447042
4215
*** Calculated Energy Differs from SCF Energy in CHKPT ! ***
4217
CI vector/subblock length = 65
4219
*** H0 Block Eigenvalue = -76.07576011
4221
Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
4222
Energy convergence = 1e-08
4223
RMS CI vector convergence = 1e-07
4225
Attempting to use 1 previous converged vectors
4226
Iter 0 Root 1 = -76.075760113 Delta_E -2.405E+01 Delta_C 1.567E-06
4227
Iter 1 Root 1 = -76.075760113 Delta_E -1.474E-12 Delta_C 6.040E-07
4228
Iter 2 Root 1 = -76.075760113 Delta_E -1.634E-13 Delta_C 1.486E-07
4229
Warning: Norm of correction (root 0) is < 1.0E-13
4230
Iter 3 Root 1 = -76.075760113 Delta_E -3.553E-15 Delta_C 3.186E-08 c
4232
* ROOT 1 CI total energy = -76.0757601128617
4235
The 20 most important determinants
4237
1 -0.988367 ( 3, 3) 2A1 X 3A1 X 1B1 X 1B2 X
4238
2 0.076464 ( 6, 6) 2A1 X 3A1 X 1B1 X 2B2 X
4239
3 0.049388 ( 4, 4) 2A1 X 4A1 X 1B1 X 1B2 X
4240
4 0.047942 ( 4, 6) 2A1 X 3A1 B 4A1 A 1B1 X 1B2 A 2B2 B
4241
5 0.047942 ( 6, 4) 2A1 X 3A1 A 4A1 B 1B1 X 1B2 B 2B2 A
4242
6 0.030461 ( 4, 5) 2A1 A 3A1 B 4A1 X 1B1 X 1B2 X
4243
7 0.030461 ( 5, 4) 2A1 B 3A1 A 4A1 X 1B1 X 1B2 X
4244
8 0.029861 ( 5, 6) 2A1 B 3A1 X 4A1 A 1B1 X 1B2 A 2B2 B
4245
9 0.029861 ( 6, 5) 2A1 A 3A1 X 4A1 B 1B1 X 1B2 B 2B2 A
4246
10 0.028779 ( 5, 5) 3A1 X 4A1 X 1B1 X 1B2 X
4247
11 0.028196 ( 9, 9) 2A1 X 3A1 X 4A1 X 1B1 X
4248
12 0.026727 ( 10, 10) 2A1 X 1B1 X 1B2 X 2B2 X
4249
13 0.024213 ( 3, 7) 2A1 X 3A1 A 4A1 B 1B1 X 1B2 A 2B2 B
4250
14 0.024213 ( 7, 3) 2A1 X 3A1 B 4A1 A 1B1 X 1B2 B 2B2 A
4251
15 -0.023728 ( 9, 10) 2A1 X 3A1 A 4A1 A 1B1 X 1B2 B 2B2 B
4252
16 -0.023728 ( 10, 9) 2A1 X 3A1 B 4A1 B 1B1 X 1B2 A 2B2 A
4253
17 -0.018956 ( 9, 11) 2A1 A 3A1 X 4A1 A 1B1 X 1B2 B 2B2 B
4254
18 -0.018956 ( 11, 9) 2A1 B 3A1 X 4A1 B 1B1 X 1B2 A 2B2 A
4255
19 0.016976 ( 11, 11) 3A1 X 1B1 X 1B2 X 2B2 X
4256
20 0.015096 ( 13, 13) 2A1 X 3A1 X 4A1 X 1B2 X
4261
Wrote MO-basis OPDM 1 to disk
4262
Wrote MO-basis OPDM to disk
4265
Total Time (s) %Time %Relative
4266
-----------------------------------------------------
4276
"A good bug is a dead bug"
4280
"I didn't write FORTRAN. That's the problem."
4284
******************************************************************************
4285
tstop called on augustus.chemistry.gatech.edu
4286
Wed Mar 12 18:21:10 2008
4288
user time = 0.01 seconds = 0.00 minutes
4289
system time = 0.00 seconds = 0.00 minutes
4290
total time = 0 seconds = 0.00 minutes
4291
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
4292
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
4294
Trace of one-pdm = 10.000000000000
4295
Trace of two-pdm = 45.000000000000
4297
D E T C A S: C. David Sherrill, April 27 1998
4299
... calculation continuing ...
4300
Forming approximate diagonal orbital Hessian
4302
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
4303
Attempting to use 1 previous converged vectors
4304
Iter 0 Root 1 = -76.075760113 Delta_E -2.405E+01 Delta_C 3.039E-07
4305
Iter 1 Root 1 = -76.075760113 Delta_E -6.395E-14 Delta_C 9.538E-08 c
4307
* ROOT 1 CI total energy = -76.0757601128644
4309
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
4310
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
4312
Trace of one-pdm = 10.000000000000
4313
Trace of two-pdm = 45.000000000000
4315
D E T C A S: C. David Sherrill, April 27 1998
4317
*** Calculation Converged ***
4318
Forming approximate diagonal orbital Hessian
4320
*******************************************************
4323
* CASSCF total energy = -76.075760112862
4325
DETCAS MANAGER EXITING
4326
*******************************************************
4330
******************************************************************************
4331
tstop called on augustus.chemistry.gatech.edu
4332
Wed Mar 12 18:21:12 2008
4334
user time = 0.00 seconds = 0.00 minutes
4335
system time = 0.00 seconds = 0.00 minutes
4336
total time = 2 seconds = 0.03 minutes
4337
******************************************************************************
4338
tstart called on augustus.chemistry.gatech.edu
4339
Wed Mar 12 18:21:12 2008
4342
**************************************************
4343
* TRANSQT: Program to transform integrals from *
4344
* the SO basis to the MO basis. *
4346
* Daniel, David, & Justin *
4348
**************************************************
4352
Wavefunction = CASSCF
4353
Reference orbitals = RHF
4357
Delete Restricted Docc = No
4359
Memory (Mbytes) = 256.0
4361
First Tmp File = 150
4363
Source TEI File = 74
4372
Frozen Core OEI file = 35
4373
Sorted TEI file = 72
4374
Delete TEI source file = Yes
4375
Add TPDM Ref Part = No
4376
Do Bare OEI tranform = No
4377
Do FZC OEI tranform = No
4382
Print Sorted TE Ints = No
4383
Print Sorted OE Ints = No
4385
Check C Orthonormality = No
4390
Chkpt File Parameters:
4392
Number of irreps = 4
4396
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
4397
----- ----- ----- ------ ------ ------ ------ ------
4403
Nuclear Repulsion Energy = 9.1057969802
4404
Total SCF Energy = -76.0172965718
4406
Pre-sorting two-electron ints...
4409
Frozen core energy = 0.000000000000000
4410
Transforming two-electron ints...
4412
Sorting half-transformed integrals...
4413
Finished half-transform...
4414
Working on second half...
4416
Transformation finished.
4417
Two-electron integrals written to file77.
4419
Transforming one-electron integrals...
4420
One-pdm and lagrangian written to file76.
4421
******************************************************************************
4422
tstop called on augustus.chemistry.gatech.edu
4423
Wed Mar 12 18:21:12 2008
4425
user time = 0.01 seconds = 0.00 minutes
4426
system time = 0.01 seconds = 0.00 minutes
4427
total time = 0 seconds = 0.00 minutes
4428
******************************************************************************
4429
tstart called on augustus.chemistry.gatech.edu
4430
Wed Mar 12 18:21:12 2008
4432
**********************************************
4434
* A simple property program *
4435
* by a big TOOL fan *
4436
**********************************************
4439
TASKS to be performed :
4440
$One-particle density in MO basis in SQUARE form will be read from file73.
4441
$Only electric dipole moment will be computed.
4442
$Reference point for the electric multipole moments calculation is
4444
$Reference point for the electric angular momentum calculation is
4445
at (0.000000 0.000000 0.000000)
4446
$Electrostatic properties at the nuclei will be evaluated.
4448
Title : '6-31G** CASSCF H2O'
4450
List of PARAMETERS :
4452
# of molecular orbitals = 25
4453
# of basis functions = 25
4454
# of atomic orbitals = 25
4457
# of unique shells = 12
4458
# of primitives = 20
4461
List of GRID PARAMETERS :
4462
GRID_ORIGIN = ( 0.00000 0.00000 0.00000 )
4463
GRID_STEP_X = ( 0.00000 0.00000 0.00000 )
4464
GRID_STEP_Y = ( 0.00000 0.00000 0.00000 )
4470
Densities available up to root 1
4471
** Analyzing density number 1 **
4472
--------------------------------------------------------------
4473
** Mulliken population analysis of one-particle density **
4474
--------------------------------------------------------------
4476
-Gross orbital populations :
4479
------ ---- --- -----------
4507
-Atomic bond populations :
4511
1 7.0735556 0.2872316 0.2872316
4512
2 0.2872316 0.3546299 -0.0268404
4513
3 0.2872316 -0.0268404 0.3546299
4516
-Gross atomic populations and net charges :
4518
Center Atomic Population Net Charge
4519
------ ----------------- ----------
4520
1 8.623848 -0.623848
4521
2 0.688076 +0.311924
4522
3 0.688076 +0.311924
4525
--------------------------------------------------------------
4526
*** Electric multipole moments ***
4527
--------------------------------------------------------------
4529
-Coordinates of the reference point (a.u.) :
4531
-------------------- -------------------- --------------------
4532
0.0000000000 0.0000000000 0.0000000000
4534
-Electric dipole moment (expectation values) :
4536
mu(X) = 0.00000 D = 0.00000000e+00 C*m = 0.00000000 a.u.
4537
mu(Y) = 0.00000 D = 8.94957856e-45 C*m = 0.00000000 a.u.
4538
mu(Z) = 2.07503 D = 6.92155640e-30 C*m = 0.81637936 a.u.
4539
|mu| = 2.07503 D = 6.92155640e-30 C*m = 0.81637936 a.u.
4542
--------------------------------------------------------------
4543
*** Electronic angular momentum ***
4544
--------------------------------------------------------------
4546
-Coordinates of the reference point (a.u.) :
4548
-------------------- -------------------- --------------------
4549
0.0000000000 0.0000000000 -0.0000000000
4551
-Electronic angular momentum (expectation values) :
4553
Lx = 0.00000000 a.u.
4554
Ly = 0.00000000 a.u.
4555
Lz = 0.00000000 a.u.
4558
--------------------------------------------------------------
4559
*** Electrostatic properties at atomic centers ***
4560
--------------------------------------------------------------
4562
-Coordinates of atomic centers (a.u.):
4564
--- ------ -------------------- -------------------- --------------------
4565
1 8 0.0000000000 0.0000000000 -0.1280791526
4566
2 1 0.0000000000 1.4248561777 1.0163545486
4567
3 1 0.0000000000 -1.4248561777 1.0163545486
4570
-Electrostatic potential and electric field (a.u.) :
4573
------ ------------ ------------ ------------ ------------
4574
1 -22.31721616 0.00000000 0.00000000 -0.12664786
4575
2 -1.01765219 0.00000000 0.00992910 0.00088666
4576
3 -1.01765219 0.00000000 -0.00992910 0.00088666
4579
-Electric field gradient (regular form) (a.u.):
4582
------ -------------------- -------------------- --------------------
4583
1 -1214.89884773 -1218.35519441 -1217.10511552
4584
2 -1.43573718 -1.92689736 -1.76105272
4585
3 -1.43573718 -1.92689736 -1.76105272
4588
------ -------------------- -------------------- --------------------
4589
1 0.00000000 0.00000000 0.00000000
4590
2 0.00000000 0.00000000 1.59592173
4591
3 0.00000000 0.00000000 -1.59592173
4594
-Electric field gradient (traceless tensor form) (a.u.):
4596
Center XX - RR/3 YY - RR/3 ZZ - RR/3
4597
------ -------------------- -------------------- --------------------
4598
1 1.88753815 -1.56880852 -0.31872963
4599
2 0.27215858 -0.21900161 -0.05315697
4600
3 0.27215858 -0.21900161 -0.05315697
4603
------ -------------------- -------------------- --------------------
4604
1 0.00000000 0.00000000 0.00000000
4605
2 0.00000000 0.00000000 1.59592173
4606
3 0.00000000 0.00000000 -1.59592173
4609
-Electron density (a.u.):
4612
------ --------------------
4618
--------------------------------------------------------------
4619
*** Miscellaneous properties ***
4620
--------------------------------------------------------------
4622
-Relativistic MVD one-electron corrections to the energy (a.u.):
4624
Mass-velocity (p^4) term : -0.245466593417147
4625
One-electron Darwin term : 0.194454807652534
4626
Total one-electron MVD terms : -0.051011785764613
4628
******************************************************************************
4629
tstop called on augustus.chemistry.gatech.edu
4630
Wed Mar 12 18:21:13 2008
4632
user time = 0.01 seconds = 0.00 minutes
4633
system time = 0.00 seconds = 0.00 minutes
4634
total time = 1 seconds = 0.02 minutes
4635
******************************************************************************
4636
tstart called on augustus.chemistry.gatech.edu
4637
Wed Mar 12 18:21:13 2008
4639
--------------------------------------------
4640
CINTS: An integrals program written in C
4641
Justin T. Fermann and Edward F. Valeev
4642
--------------------------------------------
4647
Integral tolerance = 1e-15
4648
Max. memory to use = 2500000 double words
4649
Number of threads = 1
4650
LIBINT's real type length = 64 bit
4652
-CALCULATION CONSTANTS:
4653
Label = 6-31G** CASSCF H2O
4655
Number of atomic orbitals = 25
4656
Number of symmetry orbitals = 25
4657
Maximum AM in the basis = 2
4659
-SYMMETRY INFORMATION;
4660
Computational point group = C2v
4661
Number of irreps = 4
4662
Rotational invariance condition satisfied.
4663
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
4667
-CASSCF forces in the reference frame (a.u.):
4669
------ ----------------- ----------------- -----------------
4670
1 0.000000000000 0.000000000000 0.000000558718
4671
2 0.000000000000 -0.000000175249 -0.000000279359
4672
3 0.000000000000 0.000000175249 -0.000000279359
4674
******************************************************************************
4675
tstop called on augustus.chemistry.gatech.edu
4676
Wed Mar 12 18:21:13 2008
4678
user time = 0.09 seconds = 0.00 minutes
4679
system time = 0.00 seconds = 0.00 minutes
4680
total time = 0 seconds = 0.00 minutes
4682
------------------------------------------------------
4683
OPTKING: for internal coordinate optimizations
4684
------------------------------------------------------
4686
Cartesian geometry and possibly gradient in a.u. with masses
4687
8.0 15.99491462 0.0000000000 0.0000000000 -0.1280791526
4688
1.0 1.00782503 0.0000000000 1.4248561777 1.0163545486
4689
1.0 1.00782503 0.0000000000 -1.4248561777 1.0163545486
4690
0.0000000000 0.0000000000 0.0000005587
4691
0.0000000000 -0.0000001752 -0.0000002794
4692
0.0000000000 0.0000001752 -0.0000002794
4694
Searching for geometrical constraints...none found.
4696
Simple Internal Coordinates and Values
4698
(1 1 2) (0.96709855)
4699
(2 1 3) (0.96709855)
4701
(3 2 1 3) (102.45766599)
4703
** Taking normal optimization step. **
4705
Current CASSCF energy before step -76.0757601129
4707
Taking geometry step number 5
4709
BuB^t Determinant: 2.532406e+00
4711
Force Constants read from PSIF_OPTKING
4713
Performing BFGS Hessian update with previous 4 gradient(s).
4715
Scaling displacements by 1.000000
4717
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
4718
Value Force Displacement New Value
4719
1 0.96709855 0.00000257 0.00000034 0.96709889
4720
2 0.96709855 0.00000257 0.00000034 0.96709889
4721
3 1.78822362 -0.00000086 -0.00000113 1.78822248
4722
MAX force: 0.0000025669 RMS force: 0.0000021540
4724
MAX force is < 1.0e-05. Optimization is complete.
4725
Final CASSCF energy is -76.0757601129
4726
The Optimized geometry in a.u.
4727
( O 0.0000000000 0.0000000000 -0.1280791526 )
4728
( H 0.0000000000 1.4248561777 1.0163545486 )
4729
( H 0.0000000000 -1.4248561777 1.0163545486 )
4733
( H 1 0.96710 2 102.45767)
4737
******** OPTKING execution completed ********
4740
--------------------------
4741
PSI3 Computation Completed
4742
--------------------------
4744
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:21:13 2008
4746
Total PSI3 wall time 68 seconds = 1.13 minutes
4747
******************************************************************************
b'\\ No newline at end of file'
added
removed
tests/casscf-opt/output.ref
