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******************************************************************************
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PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:14:42 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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-----------------------------------------------------------------------
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PSI3 will perform a RHF CASSCF energy computation.
15
The following programs will be executed:
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******************************************************************************
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LABEL = 6-31G** CASSCF H2O
15
Parsed basis sets from /cds/psi3-bin/share/pbasis.dat
36
Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
37
Coordinates after reading z-matrices
41
1 0.0000000 0.0000000 0.0000000
42
2 0.0000000 0.0000000 1.8897260
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3 1.8405477 0.0000000 -0.4283089
17
45
-Geometry before Center-of-Mass shift (a.u.):
29
57
-Geometry after Center-of-Mass shift and reorientation (a.u.):
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59
------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 -0.131510165098 0.000000000000
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HYDROGEN 1.479940996653 1.043580877476 0.000000000000
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HYDROGEN -1.479940996653 1.043580877476 0.000000000000
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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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65
-SYMMETRY INFORMATION:
87
115
-Unique atoms in the canonical coordinate system (a.u.):
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117
------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 -0.131510165098
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HYDROGEN 0.000000000000 1.479940996653 1.043580877476
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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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122
-Geometry in the canonical coordinate system (a.u.):
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124
------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 -0.131510165098
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HYDROGEN 0.000000000000 1.479940996653 1.043580877476
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HYDROGEN 0.000000000000 -1.479940996653 1.043580877476
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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
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130
-Geometry in the canonical coordinate system (Angstrom):
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132
------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 -0.069592187382
106
HYDROGEN 0.000000000000 0.783151105291 0.552239257852
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HYDROGEN 0.000000000000 -0.783151105291 0.552239257852
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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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138
-Geometry in the reference coordinate system (a.u.):
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140
------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 -0.131510165098
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HYDROGEN 0.000000000000 1.479940996653 1.043580877476
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HYDROGEN 0.000000000000 -1.479940996653 1.043580877476
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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
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--------------------------------------------------------------------------
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******************************************************************************
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user time = 0.05 seconds = 0.00 minutes
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user time = 0.03 seconds = 0.00 minutes
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system time = 0.01 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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--------------------------------------------
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CINTS: An integrals program written in C
169
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Wrote 13617 two-electron integrals to IWL file 33
171
199
******************************************************************************
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user time = 0.02 seconds = 0.00 minutes
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system 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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206
******************************************************************************
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211
------------------------------------------
205
233
nuclear repulsion energy 8.8046872909987
206
234
first run, so defaulting to core-hamiltonian guess
208
236
level shift = 0.100000
238
level shifting will stop after 10 cycles
209
239
diis scale factor = 1.000000
210
240
iterations before extrapolation = 0
211
241
6 error matrices will be kept
213
243
keeping integrals in 114320 bytes of core
215
The lowest eigenvalue of the overlap matrix was 2.424690e-02
245
The lowest eigenvalue of the overlap matrix was 2.336125e-02
217
247
Using core guess to determine occupations
227
257
iter total energy delta E delta P diiser
228
258
1 -68.3548843162 7.715957e+01 0.000000e+00 0.000000e+00
229
2 -71.3777628421 3.022879e+00 1.130296e-01 1.175783e+00
230
3 -75.8950385812 4.517276e+00 1.036435e-01 8.860959e-01
231
4 -76.0105072924 1.154687e-01 3.026496e-03 1.777807e-01
232
5 -76.0171082477 6.600955e-03 9.746678e-04 3.660637e-02
233
6 -76.0172750266 1.667789e-04 1.541154e-04 1.105642e-02
234
7 -76.0172961424 2.111579e-05 7.769737e-05 3.795642e-03
235
8 -76.0172965569 4.145116e-07 9.936256e-06 3.044370e-04
236
9 -76.0172965711 1.418179e-08 2.507429e-06 6.058786e-05
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10 -76.0172965718 7.222951e-10 6.336629e-07 1.135728e-05
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11 -76.0172965718 1.455192e-11 6.963182e-08 1.414942e-06
239
12 -76.0172965718 2.117417e-12 3.927837e-08 5.031535e-07
240
13 -76.0172965718 7.105427e-14 3.518255e-09 3.847156e-08
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14 -76.0172965718 -2.842171e-14 4.321533e-10 9.017730e-09
242
15 -76.0172965718 7.105427e-14 9.781879e-11 4.425818e-09
259
2 -71.3777628421 3.022879e+00 1.399601e-01 1.175783e+00
260
3 -75.8950385812 4.517276e+00 1.321230e-01 8.860959e-01
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4 -76.0105072924 1.154687e-01 3.342620e-03 1.777807e-01
262
5 -76.0171082477 6.600955e-03 1.087341e-03 3.660637e-02
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6 -76.0172750266 1.667789e-04 1.631839e-04 1.105642e-02
264
7 -76.0172961424 2.111579e-05 8.028996e-05 3.795642e-03
265
8 -76.0172965569 4.145115e-07 1.112082e-05 3.044370e-04
266
9 -76.0172965711 1.418182e-08 3.058291e-06 6.058786e-05
267
10 -76.0172965718 7.222667e-10 7.688486e-07 1.135728e-05
268
11 -76.0172965718 1.453770e-11 8.776689e-08 1.414942e-06
269
12 -76.0172965718 2.188472e-12 4.924212e-08 5.031535e-07
270
13 -76.0172965718 0.000000e+00 4.096309e-09 3.847156e-08
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14 -76.0172965718 1.421085e-14 5.212206e-10 9.017730e-09
272
15 -76.0172965718 5.684342e-14 1.019475e-10 4.425818e-09
273
16 -76.0172965718 -4.263256e-14 1.512737e-11 3.058840e-10
244
275
Orbital energies (a.u.):
258
289
7B2 3.874917 12A1 4.077741
261
SCF total energy = -76.017296571842
262
kinetic energy = 75.657182107040
263
nuc. attr. energy = -198.046615219797
264
elec. rep. energy = 46.372136540916
265
potential energy = -151.674478678881
266
virial theorem = 1.995262729918
292
* SCF total energy = -76.017296571842
293
kinetic energy = 75.657182102721
294
nuc. attr. energy = -198.046615211838
295
elec. rep. energy = 46.372136537275
296
potential energy = -151.674478674563
297
virial theorem = 1.995262729861
267
298
wavefunction norm = 1.000000000000
268
299
******************************************************************************
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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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311
*******************************************************
335
Note: Calculation requested is a full CI.
336
Resetting EX_LVL to 8 and turning on all excitations
306
EX LVL = 2 H0 BLOCKSIZE = 400
340
EX LVL = 8 H0 BLOCKSIZE = 400
307
341
VAL EX LVL = 0 H0 GUESS SIZE= 400
308
342
H0COUPLINGSIZE= 0 H0 COUPLING = no
309
343
NPRINT = 20 MAX DET = 10000
316
350
OEI ERASE = no REPL OTF = no
317
351
TEI FILE = 72 DIAG METHOD = SEM
318
352
PRECONDITIONER= DAVIDSON UPDATE = DAVIDSON
353
S = 0.000000 Ms0 = yes
320
354
TEI ERASE = no MAXNVECT = 13
321
355
RESTART = no RESTART VECS = 0
322
356
GUESS VECTOR = D FILE OPENTYPE = NONE
323
GENCI ALG = no REF SYM = auto
324
358
COLLAPSE SIZE = 1 HD AVE = EVANGELISTI
325
359
LSE = no LSE ITER = 0
326
360
HD OTF = yes NO DFILE = no
327
361
MPN = no MPN SCHMIDT = no
328
363
WIGNER = no ZERO BLOCKS = no
329
364
PERT Z = 1.0000 ROOT = 0
330
365
PTHREADS = no NTHREADS = 1
331
366
EXPORT VECTOR = no NUM EXPORT = 0
332
367
FILTER_GUESS = no SF_RESTRICT = no
368
OPDM = yes TRANS DENSITY= no
334
370
FILES = 50 51 52 53
337
STATE AVERAGE = 1(1.00)
339
Note: Calculation requested is a full CI.
340
Resetting EX_LVL to 8 and turning on all excitations
372
EX_TYPE = 1 1 1 1 1 1 1 1
373
STATE AVERAGE = 1(1.00)
374
STATE AVERAGE = 1(1.00)
343
377
NMO = 25 NUM ALP = 5
378
412
SCF Energy (ref): -76.0172965718
379
413
Nuclear repulsion energy: 8.8046872910
380
One-electron energy: -41.0924073970
381
Two-electron energy: 17.4879358160
414
One-electron energy: -41.0924073951
415
Two-electron energy: 17.4879358141
382
416
Frozen core energy: -61.2175122819
383
417
Total electronic energy: -84.8219838628
384
418
Total SCF energy: -76.0172965718
394
428
D file contains 0 not 1 vectors. Attempting H0block guess.
395
429
Using 1 initial trial vectors
396
Iter 0 Root 1 = -76.029934018 Delta_E -2.362E+01 Delta_C 1.922E-14
430
Iter 0 Root 1 = -76.029934018 Delta_E -2.362E+01 Delta_C 1.845E-13
397
431
Warning: Norm of correction (root 0) is < 1.0E-13
398
Iter 1 Root 1 = -76.029934018 Delta_E 0.000E+00 Delta_C 3.762E-14 c
432
Iter 1 Root 1 = -76.029934018 Delta_E 0.000E+00 Delta_C 1.935E-12 c
400
ROOT 1 ECI = -76.0299340181855
434
* ROOT 1 CI total energy = -76.0299340181545
403
437
The 20 most important determinants
407
441
3 0.028911 ( 4, 6) 2A1 X 3A1 B 4A1 A 1B1 X 1B2 A 2B2 B
408
442
4 0.028911 ( 6, 4) 2A1 X 3A1 A 4A1 B 1B1 X 1B2 B 2B2 A
409
443
5 0.027691 ( 4, 4) 2A1 X 4A1 X 1B1 X 1B2 X
410
6 -0.018759 ( 5, 6) 2A1 B 3A1 X 4A1 A 1B1 X 1B2 A 2B2 B
411
7 -0.018759 ( 6, 5) 2A1 A 3A1 X 4A1 B 1B1 X 1B2 B 2B2 A
444
6 0.018759 ( 5, 6) 2A1 B 3A1 X 4A1 A 1B1 X 1B2 A 2B2 B
445
7 0.018759 ( 6, 5) 2A1 A 3A1 X 4A1 B 1B1 X 1B2 B 2B2 A
412
446
8 0.018141 ( 9, 9) 2A1 X 3A1 X 4A1 X 1B1 X
413
9 -0.016772 ( 4, 5) 2A1 A 3A1 B 4A1 X 1B1 X 1B2 X
414
10 -0.016772 ( 5, 4) 2A1 B 3A1 A 4A1 X 1B1 X 1B2 X
447
9 0.016772 ( 4, 5) 2A1 A 3A1 B 4A1 X 1B1 X 1B2 X
448
10 0.016772 ( 5, 4) 2A1 B 3A1 A 4A1 X 1B1 X 1B2 X
415
449
11 0.015764 ( 10, 10) 2A1 X 1B1 X 1B2 X 2B2 X
416
450
12 0.015464 ( 3, 7) 2A1 X 3A1 A 4A1 B 1B1 X 1B2 A 2B2 B
417
451
13 0.015464 ( 7, 3) 2A1 X 3A1 B 4A1 A 1B1 X 1B2 B 2B2 A
418
452
14 0.014888 ( 5, 5) 3A1 X 4A1 X 1B1 X 1B2 X
419
453
15 -0.013447 ( 9, 10) 2A1 X 3A1 A 4A1 A 1B1 X 1B2 B 2B2 B
420
454
16 -0.013447 ( 10, 9) 2A1 X 3A1 B 4A1 B 1B1 X 1B2 A 2B2 A
421
17 0.012904 ( 3, 4) 2A1 X 3A1 A 4A1 B 1B1 X 1B2 X
422
18 0.012904 ( 4, 3) 2A1 X 3A1 B 4A1 A 1B1 X 1B2 X
423
19 -0.011681 ( 3, 8) 2A1 A 3A1 X 4A1 B 1B1 X 1B2 A 2B2 B
424
20 -0.011681 ( 8, 3) 2A1 B 3A1 X 4A1 A 1B1 X 1B2 B 2B2 A
455
17 -0.012904 ( 3, 4) 2A1 X 3A1 A 4A1 B 1B1 X 1B2 X
456
18 -0.012904 ( 4, 3) 2A1 X 3A1 B 4A1 A 1B1 X 1B2 X
457
19 0.011681 ( 3, 8) 2A1 A 3A1 X 4A1 B 1B1 X 1B2 A 2B2 B
458
20 0.011681 ( 8, 3) 2A1 B 3A1 X 4A1 A 1B1 X 1B2 B 2B2 A
463
Wrote MO-basis OPDM 1 to disk
464
Wrote MO-basis OPDM to disk
429
467
Total Time (s) %Time %Relative
430
468
-----------------------------------------------------
436
474
S1 Thread 0.000000
437
475
S2 Thread 0.000000
438
476
S3 Thread 0.000000
441
478
"A good bug is a dead bug"
443
480
- Starship Troopers
449
486
******************************************************************************
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490
user time = 0.01 seconds = 0.00 minutes
454
system time = 0.01 seconds = 0.00 minutes
491
system time = 0.00 seconds = 0.00 minutes
455
492
total time = 0 seconds = 0.00 minutes
456
493
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
457
494
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
460
497
Trace of two-pdm = 45.000000000000
462
499
D E T C A S: C. David Sherrill, April 27 1998
463
Forming approximate diagonal orbital Hessian (CASSCF)
500
Forming approximate diagonal orbital Hessian
465
502
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
466
503
Attempting to use 1 previous converged vectors
470
507
Iter 3 Root 1 = -76.070067107 Delta_E -1.210E-05 Delta_C 1.017E-03
471
508
Iter 4 Root 1 = -76.070067571 Delta_E -4.641E-07 Delta_C 2.302E-04 c
473
ROOT 1 ECI = -76.0700675712727
510
* ROOT 1 CI total energy = -76.0700675712715
475
512
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
476
513
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
481
518
D E T C A S: C. David Sherrill, April 27 1998
483
520
... calculation continuing ...
484
Forming approximate diagonal orbital Hessian (CASSCF)
521
Forming approximate diagonal orbital Hessian
486
523
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
487
524
Attempting to use 1 previous converged vectors
489
526
Iter 1 Root 1 = -76.072938749 Delta_E -6.012E-05 Delta_C 1.918E-03
490
527
Iter 2 Root 1 = -76.072940180 Delta_E -1.430E-06 Delta_C 4.603E-04 c
492
ROOT 1 ECI = -76.0729401795225
529
* ROOT 1 CI total energy = -76.0729401795207
494
531
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
495
532
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
500
537
D E T C A S: C. David Sherrill, April 27 1998
502
539
... calculation continuing ...
503
Forming approximate diagonal orbital Hessian (CASSCF)
540
Forming approximate diagonal orbital Hessian
505
542
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
506
543
Attempting to use 1 previous converged vectors
509
546
Iter 2 Root 1 = -76.073556896 Delta_E -2.164E-06 Delta_C 3.868E-04
510
547
Iter 3 Root 1 = -76.073556955 Delta_E -5.994E-08 Delta_C 1.014E-04 c
512
ROOT 1 ECI = -76.0735569554951
549
* ROOT 1 CI total energy = -76.0735569554941
514
551
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
515
552
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
520
557
D E T C A S: C. David Sherrill, April 27 1998
522
559
... calculation continuing ...
523
Forming approximate diagonal orbital Hessian (CASSCF)
560
Forming approximate diagonal orbital Hessian
525
562
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
526
563
Attempting to use 1 previous converged vectors
529
566
Iter 2 Root 1 = -76.073735356 Delta_E -6.838E-07 Delta_C 3.198E-04
530
567
Iter 3 Root 1 = -76.073735397 Delta_E -4.091E-08 Delta_C 8.202E-05 c
532
ROOT 1 ECI = -76.0737353966681
569
* ROOT 1 CI total energy = -76.0737353966676
534
571
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
535
572
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
540
577
D E T C A S: C. David Sherrill, April 27 1998
542
579
... calculation continuing ...
543
Forming approximate diagonal orbital Hessian (CASSCF)
580
Forming approximate diagonal orbital Hessian
545
582
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
546
583
Attempting to use 1 previous converged vectors
550
587
Iter 3 Root 1 = -76.073825525 Delta_E -8.311E-08 Delta_C 1.221E-04
551
588
Iter 4 Root 1 = -76.073825530 Delta_E -5.206E-09 Delta_C 2.031E-05 c
553
ROOT 1 ECI = -76.0738255304259
590
* ROOT 1 CI total energy = -76.0738255304261
555
592
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
556
593
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
561
598
D E T C A S: C. David Sherrill, April 27 1998
563
600
... calculation continuing ...
564
Forming approximate diagonal orbital Hessian (CASSCF)
601
Forming approximate diagonal orbital Hessian
566
603
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
567
604
Attempting to use 1 previous converged vectors
569
606
Iter 1 Root 1 = -76.073835677 Delta_E -2.874E-07 Delta_C 1.648E-04
570
607
Iter 2 Root 1 = -76.073835689 Delta_E -1.154E-08 Delta_C 4.254E-05 c
572
ROOT 1 ECI = -76.0738356887860
609
* ROOT 1 CI total energy = -76.0738356887862
574
611
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
575
612
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
580
617
D E T C A S: C. David Sherrill, April 27 1998
582
619
... calculation continuing ...
583
Forming approximate diagonal orbital Hessian (CASSCF)
620
Forming approximate diagonal orbital Hessian
585
622
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
586
623
Attempting to use 1 previous converged vectors
589
626
Iter 2 Root 1 = -76.073846680 Delta_E -5.605E-08 Delta_C 1.271E-04
590
627
Iter 3 Root 1 = -76.073846686 Delta_E -6.239E-09 Delta_C 3.381E-05 c
592
ROOT 1 ECI = -76.0738466864232
629
* ROOT 1 CI total energy = -76.0738466864233
594
631
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
595
632
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
600
637
D E T C A S: C. David Sherrill, April 27 1998
602
639
... calculation continuing ...
603
Forming approximate diagonal orbital Hessian (CASSCF)
640
Forming approximate diagonal orbital Hessian
605
642
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
606
643
Attempting to use 1 previous converged vectors
610
647
Iter 3 Root 1 = -76.073860487 Delta_E -4.878E-09 Delta_C 3.653E-05
611
648
Iter 4 Root 1 = -76.073860488 Delta_E -5.199E-10 Delta_C 7.308E-06 c
613
ROOT 1 ECI = -76.0738604878918
650
* ROOT 1 CI total energy = -76.0738604878919
615
652
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
616
653
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
621
658
D E T C A S: C. David Sherrill, April 27 1998
623
660
... calculation continuing ...
624
Forming approximate diagonal orbital Hessian (CASSCF)
661
Forming approximate diagonal orbital Hessian
626
663
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
627
664
Attempting to use 1 previous converged vectors
630
667
Iter 2 Root 1 = -76.073864358 Delta_E -1.323E-08 Delta_C 5.432E-05
631
668
Iter 3 Root 1 = -76.073864359 Delta_E -1.183E-09 Delta_C 1.389E-05 c
633
ROOT 1 ECI = -76.0738643594845
670
* ROOT 1 CI total energy = -76.0738643594847
635
672
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
636
673
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
641
678
D E T C A S: C. David Sherrill, April 27 1998
643
680
... calculation continuing ...
644
Forming approximate diagonal orbital Hessian (CASSCF)
681
Forming approximate diagonal orbital Hessian
646
683
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
647
684
Attempting to use 1 previous converged vectors
648
685
Iter 0 Root 1 = -76.073864813 Delta_E -2.379E+01 Delta_C 2.461E-04
649
686
Iter 1 Root 1 = -76.073864841 Delta_E -2.801E-08 Delta_C 4.689E-05
650
687
Iter 2 Root 1 = -76.073864842 Delta_E -8.765E-10 Delta_C 1.200E-05
651
Iter 3 Root 1 = -76.073864842 Delta_E -5.165E-11 Delta_C 3.972E-06 c
688
Iter 3 Root 1 = -76.073864842 Delta_E -5.166E-11 Delta_C 3.972E-06 c
653
ROOT 1 ECI = -76.0738648415862
690
* ROOT 1 CI total energy = -76.0738648415864
655
692
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
656
693
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
661
698
D E T C A S: C. David Sherrill, April 27 1998
663
700
... calculation continuing ...
664
Forming approximate diagonal orbital Hessian (CASSCF)
701
Forming approximate diagonal orbital Hessian
665
702
Warning: diis matrix near-singular
666
703
Determinant is -1.248E-20
671
708
Iter 1 Root 1 = -76.073864983 Delta_E -1.866E-07 Delta_C 1.270E-04
672
709
Iter 2 Root 1 = -76.073864989 Delta_E -6.039E-09 Delta_C 4.579E-05
673
710
Iter 3 Root 1 = -76.073864990 Delta_E -7.676E-10 Delta_C 1.255E-05
674
Iter 4 Root 1 = -76.073864990 Delta_E -5.999E-11 Delta_C 2.221E-06 c
711
Iter 4 Root 1 = -76.073864990 Delta_E -5.998E-11 Delta_C 2.221E-06 c
676
ROOT 1 ECI = -76.0738649898576
713
* ROOT 1 CI total energy = -76.0738649898578
678
715
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
679
716
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
684
721
D E T C A S: C. David Sherrill, April 27 1998
686
723
... calculation continuing ...
687
Forming approximate diagonal orbital Hessian (CASSCF)
724
Forming approximate diagonal orbital Hessian
688
725
Warning: diis matrix near-singular
689
726
Determinant is -1.321E-18
696
733
Iter 3 Root 1 = -76.073865001 Delta_E -5.322E-12 Delta_C 1.450E-06
697
734
Iter 4 Root 1 = -76.073865001 Delta_E -7.319E-13 Delta_C 2.867E-07 c
699
ROOT 1 ECI = -76.0738650010805
736
* ROOT 1 CI total energy = -76.0738650010806
701
738
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
702
739
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
707
744
D E T C A S: C. David Sherrill, April 27 1998
709
746
... calculation continuing ...
710
Forming approximate diagonal orbital Hessian (CASSCF)
747
Forming approximate diagonal orbital Hessian
711
748
Warning: diis matrix near-singular
712
749
Determinant is -4.044E-18
716
753
Iter 0 Root 1 = -76.073865001 Delta_E -2.379E+01 Delta_C 5.995E-05
717
754
Iter 1 Root 1 = -76.073865005 Delta_E -3.357E-09 Delta_C 2.421E-05
718
755
Iter 2 Root 1 = -76.073865005 Delta_E -2.219E-10 Delta_C 7.124E-06
719
Iter 3 Root 1 = -76.073865005 Delta_E -2.023E-11 Delta_C 1.931E-06
720
Iter 4 Root 1 = -76.073865005 Delta_E -1.286E-12 Delta_C 3.314E-07
756
Iter 3 Root 1 = -76.073865005 Delta_E -2.024E-11 Delta_C 1.931E-06
757
Iter 4 Root 1 = -76.073865005 Delta_E -1.283E-12 Delta_C 3.314E-07
721
758
Iter 5 Root 1 = -76.073865005 Delta_E -3.908E-14 Delta_C 4.841E-08 c
723
ROOT 1 ECI = -76.0738650049049
760
* ROOT 1 CI total energy = -76.0738650049053
725
762
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
726
763
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
731
768
D E T C A S: C. David Sherrill, April 27 1998
733
770
... calculation continuing ...
734
Forming approximate diagonal orbital Hessian (CASSCF)
771
Forming approximate diagonal orbital Hessian
735
772
Warning: diis matrix near-singular
736
773
Determinant is -2.747E-18
744
781
Iter 4 Root 1 = -76.073865006 Delta_E -4.228E-13 Delta_C 2.187E-07
745
782
Iter 5 Root 1 = -76.073865006 Delta_E -1.421E-14 Delta_C 3.036E-08 c
747
ROOT 1 ECI = -76.0738650064346
784
* ROOT 1 CI total energy = -76.0738650064347
749
786
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
750
787
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
755
792
D E T C A S: C. David Sherrill, April 27 1998
757
794
... calculation continuing ...
758
Forming approximate diagonal orbital Hessian (CASSCF)
795
Forming approximate diagonal orbital Hessian
759
796
Warning: diis matrix near-singular
760
797
Determinant is -1.808E-20
768
805
Iter 4 Root 1 = -76.073865007 Delta_E -3.730E-13 Delta_C 2.016E-07
769
806
Iter 5 Root 1 = -76.073865007 Delta_E -1.421E-14 Delta_C 2.861E-08 c
771
ROOT 1 ECI = -76.0738650069021
808
* ROOT 1 CI total energy = -76.0738650069023
773
810
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
774
811
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
779
816
D E T C A S: C. David Sherrill, April 27 1998
781
818
... calculation continuing ...
782
Forming approximate diagonal orbital Hessian (CASSCF)
819
Forming approximate diagonal orbital Hessian
783
820
Warning: diis matrix near-singular
784
821
Determinant is -2.009E-21
790
827
Iter 2 Root 1 = -76.073865007 Delta_E -1.457E-13 Delta_C 2.110E-07
791
828
Iter 3 Root 1 = -76.073865007 Delta_E -1.421E-14 Delta_C 3.298E-08 c
793
ROOT 1 ECI = -76.0738650069036
830
* ROOT 1 CI total energy = -76.0738650069038
795
832
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
796
833
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
801
838
D E T C A S: C. David Sherrill, April 27 1998
803
840
*** Calculation Converged ***
804
Forming approximate diagonal orbital Hessian (CASSCF)
841
Forming approximate diagonal orbital Hessian
806
843
*******************************************************
807
844
ORBITALS CONVERGED
809
Final CASSCF Energy = -76.073865006902
846
* CASSCF total energy = -76.073865006902
811
848
DETCAS MANAGER EXITING
812
849
*******************************************************
816
853
******************************************************************************
817
tstop called on aurelius.chemistry.gatech.edu
818
Tue May 24 17:20:28 2005
820
user time = 0.01 seconds = 0.00 minutes
821
system time = 0.02 seconds = 0.00 minutes
822
total time = 32 seconds = 0.53 minutes
854
tstop called on augustus.chemistry.gatech.edu
855
Wed Mar 12 18:14:52 2008
857
user time = 0.00 seconds = 0.00 minutes
858
system time = 0.00 seconds = 0.00 minutes
859
total time = 10 seconds = 0.17 minutes
861
--------------------------
862
PSI3 Computation Completed
863
--------------------------
865
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:14:52 2008
867
Total PSI3 wall time 10 seconds = 0.17 minutes
868
******************************************************************************
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