237
285
iter total energy delta E delta P diiser
238
286
1 -35.1222670659 4.119057e+01 0.000000e+00 0.000000e+00
239
2 -38.4844865833 3.362220e+00 1.901176e-01 6.741513e-01
240
3 -38.7008496082 2.163630e-01 2.927048e-02 1.440851e-01
241
4 -38.8284925039 1.276429e-01 1.741086e-02 1.000266e-01
242
5 -38.8890792149 6.058671e-02 9.231169e-03 6.286526e-02
243
6 -38.9073471651 1.826795e-02 4.275880e-03 3.652318e-02
244
7 -38.9120527379 4.705573e-03 2.102934e-03 2.471086e-02
245
8 -38.9129765813 9.238435e-04 8.523345e-04 1.630069e-02
246
9 -38.9132312124 2.546311e-04 3.669041e-04 1.046305e-02
247
10 -38.9133478553 1.166428e-04 2.983588e-04 6.783307e-03
248
11 -38.9133938781 4.602277e-05 1.964892e-04 4.231444e-03
249
12 -38.9134087297 1.485164e-05 1.085587e-04 2.516631e-03
250
13 -38.9134141317 5.402011e-06 7.103227e-05 1.482453e-03
251
14 -38.9134159462 1.814478e-06 4.436878e-05 8.452695e-04
252
15 -38.9134164982 5.519762e-07 2.636203e-05 4.714649e-04
253
16 -38.9134166494 1.511969e-07 1.449438e-05 2.554952e-04
254
17 -38.9134166917 4.235426e-08 7.800962e-06 1.369128e-04
255
18 -38.9134167056 1.384652e-08 4.276453e-06 7.415019e-05
256
19 -38.9134167103 4.707402e-09 2.417925e-06 4.108713e-05
257
20 -38.9134167117 1.454048e-09 1.339250e-06 2.296685e-05
258
21 -38.9134167121 4.239666e-10 7.232293e-07 1.295235e-05
259
22 -38.9134167123 1.293685e-10 3.919148e-07 7.425753e-06
260
23 -38.9134167123 4.574474e-11 2.279869e-07 4.338529e-06
261
24 -38.9134167123 1.618616e-11 1.355400e-07 2.538375e-06
262
25 -38.9134167123 5.201173e-12 7.497781e-08 1.457024e-06
263
26 -38.9134167123 1.762146e-12 4.418613e-08 8.353092e-07
264
27 -38.9134167123 5.471179e-13 2.527770e-08 4.791099e-07
265
28 -38.9134167123 1.634248e-13 1.396751e-08 2.789767e-07
266
29 -38.9134167123 7.815970e-14 8.313928e-09 1.646142e-07
267
30 -38.9134167123 2.842171e-14 5.117550e-09 9.696745e-08
268
31 -38.9134167123 0.000000e+00 2.977345e-09 5.700673e-08
269
32 -38.9134167123 7.105427e-15 1.687829e-09 3.334582e-08
270
33 -38.9134167123 7.105427e-15 9.565723e-10 1.969572e-08
271
34 -38.9134167123 0.000000e+00 5.952844e-10 1.176790e-08
272
35 -38.9134167123 0.000000e+00 3.588815e-10 6.909564e-09
273
36 -38.9134167123 7.105427e-15 2.101136e-10 3.917252e-09
274
37 -38.9134167123 -7.105427e-15 1.299813e-10 2.184314e-09
275
38 -38.9134167123 -7.105427e-15 6.952493e-11 1.211596e-09
287
2 -38.4844865833 3.362220e+00 2.036663e-01 6.741513e-01
288
3 -38.7014431445 2.169566e-01 3.385756e-02 1.440851e-01
289
4 -38.8336827415 1.322396e-01 2.431673e-02 8.644411e-02
290
5 -38.8940433882 6.036065e-02 1.219507e-02 6.245987e-02
291
6 -38.9096494488 1.560606e-02 5.182756e-03 3.180573e-02
292
7 -38.9125675278 2.918079e-03 2.141749e-03 2.148251e-02
293
8 -38.9130935232 5.259954e-04 8.623962e-04 1.384833e-02
294
9 -38.9132902060 1.966828e-04 5.283693e-04 8.852991e-03
295
10 -38.9133752413 8.503531e-05 3.649528e-04 5.435785e-03
296
11 -38.9134041229 2.888159e-05 2.282921e-04 3.167202e-03
297
12 -38.9134128577 8.734841e-06 1.376156e-04 1.816764e-03
298
13 -38.9134154360 2.578322e-06 8.261839e-05 1.038199e-03
299
14 -38.9134162595 8.234270e-07 4.906189e-05 5.949699e-04
300
15 -38.9134165547 2.952648e-07 2.877057e-05 3.417275e-04
301
16 -38.9134166615 1.067934e-07 1.664059e-05 1.956221e-04
302
17 -38.9134166968 3.522511e-08 9.478695e-06 1.111972e-04
303
18 -38.9134167075 1.073235e-08 5.344018e-06 6.278258e-05
304
19 -38.9134167107 3.238085e-09 2.998438e-06 3.531901e-05
305
20 -38.9134167118 1.055774e-09 1.679366e-06 1.983979e-05
306
21 -38.9134167122 3.706688e-10 9.469441e-07 1.110764e-05
307
22 -38.9134167123 1.281322e-10 5.428812e-07 6.208227e-06
308
23 -38.9134167123 4.074252e-11 3.119593e-07 3.492147e-06
309
24 -38.9134167123 1.208633e-11 1.748532e-07 1.997166e-06
310
25 -38.9134167123 3.772982e-12 9.658405e-08 1.170098e-06
311
26 -38.9134167123 1.371347e-12 5.498460e-08 7.022391e-07
312
27 -38.9134167123 5.755396e-13 3.342163e-08 4.273891e-07
313
28 -38.9134167123 2.273737e-13 2.091787e-08 2.594490e-07
314
29 -38.9134167123 5.684342e-14 1.262122e-08 1.549138e-07
315
30 -38.9134167123 3.552714e-14 7.355725e-09 9.088395e-08
316
31 -38.9134167123 -7.105427e-15 4.334659e-09 5.292690e-08
317
32 -38.9134167123 5.684342e-14 2.632930e-09 3.087766e-08
318
33 -38.9134167123 -3.552714e-14 1.581360e-09 1.808047e-08
319
34 -38.9134167123 7.105427e-15 9.052570e-10 1.062747e-08
320
35 -38.9134167123 -7.105427e-15 5.069912e-10 6.295022e-09
321
36 -38.9134167123 1.421085e-14 2.938808e-10 3.771163e-09
322
37 -38.9134167123 -1.421085e-14 1.802671e-10 2.277305e-09
323
38 -38.9134167123 7.105427e-15 1.114264e-10 1.369779e-09
324
39 -38.9134167123 -1.421085e-14 6.618105e-11 8.109525e-10
277
326
ci_typ is CCSD so mo vector will be rotated
297
SCF total energy = -38.913416712342
298
kinetic energy = 38.844464744229
299
nuc. attr. energy = -102.555787425107
300
elec. rep. energy = 24.797905968535
301
potential energy = -77.757881456572
302
virial theorem = 1.998228066977
346
* SCF total energy = -38.913416712342
347
kinetic energy = 38.844464743849
348
nuc. attr. energy = -102.555787424536
349
elec. rep. energy = 24.797905968344
350
potential energy = -77.757881456192
351
virial theorem = 1.998228066967
303
352
wavefunction norm = 1.000000000000
304
353
******************************************************************************
305
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306
Sat Aug 30 12:32:23 2003
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tstop called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:27:55 2008
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user time = 0.03 seconds = 0.00 minutes
357
user time = 0.01 seconds = 0.00 minutes
309
358
system time = 0.00 seconds = 0.00 minutes
310
359
total time = 0 seconds = 0.00 minutes
311
360
******************************************************************************
312
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Sat Aug 30 12:32:23 2003
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tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:27:55 2008
316
365
**************************************************
317
* TRANSQT: Program to transform integrals from *
366
* TRANSQT2: Program to transform integrals from *
318
367
* the SO basis to the MO basis. *
320
369
* Daniel, David, & Justin *
322
370
**************************************************
325
374
-----------------
327
Reference orbitals = ROHF
331
Delete Restricted Docc = No
333
Memory (Mbytes) = 256.0
346
Frozen Core OEI file = 35
348
Delete TEI source file = Yes
349
Add TPDM Ref Part = No
350
Do Bare OEI tranform = Yes
351
Do FZC OEI tranform = Yes
356
Print Sorted TE Ints = No
357
Print Sorted OE Ints = No
359
Check C Orthonormality = No
364
Chkpt File Parameters:
370
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
371
----- ----- ----- ------ ------ ------ ------ ------
377
Nuclear Repulsion Energy = 6.0682984690
378
Total SCF Energy = -38.9134167123
380
Reading one-electron integrals...done.
382
Pre-sorting two-electron ints...
385
Frozen core energy = 0.000000000000000
386
Transforming two-electron ints...
388
Sorting half-transformed integrals...
389
Finished half-transform...
390
Working on second half...
392
Transformation finished.
393
Two-electron integrals written to file72.
395
Transforming one-electron integrals...
396
One-electron integrals written to file 35.
397
Frozen-core operator written to file 35.
398
******************************************************************************
399
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Sat Aug 30 12:32:25 2003
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user time = 0.25 seconds = 0.00 minutes
403
system time = 1.29 seconds = 0.02 minutes
404
total time = 2 seconds = 0.03 minutes
405
******************************************************************************
406
tstart called on boromir.chem
407
Sat Aug 30 12:32:25 2003
381
Delete TEI File = Yes
382
Memory (Mbytes) = 256.0
390
Number of active MOs = 24
392
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
393
----- ----- ------ ------ ------ ------ ------
399
Nuclear Rep. energy (chkpt) = 6.06829846896672
400
SCF energy (chkpt) = -38.91341671234242
402
Presorting SO-basis two-electron integrals.
403
Sorting File: SO Ints (pq,rs) nbuckets = 1
404
Frozen-core energy = 0.000000000000000
405
Starting first half-transformation.
406
Sorting half-transformed integrals.
407
Starting second half-transformation.
408
Two-electron integral transformation complete.
409
******************************************************************************
410
tstop called on augustus.chemistry.gatech.edu
411
Wed Mar 12 18:27:55 2008
413
user time = 0.01 seconds = 0.00 minutes
414
system time = 0.01 seconds = 0.00 minutes
415
total time = 0 seconds = 0.00 minutes
416
******************************************************************************
417
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Wed Mar 12 18:27:55 2008
410
421
**************************
442
454
Nuclear Rep. energy (chkpt) = 6.06829846896672
443
SCF energy (chkpt) = -38.91341671234244
445
Size of <ab|cd> integrals: 0.019 (MW) / 0.150 (MB)
446
Size of <ia|bc> integrals: 0.005 (MW) / 0.041 (MB)
447
Size of Tijab amplitudes: 0.002 (MW) / 0.012 (MB)
449
One-electron energy = -63.71132268087778
450
Two-electron (AA) energy = 10.60310923689429
451
Two-electron (BB) energy = 3.36788479485931
452
Two-electron (AB) energy = 11.74411048369181
453
Two-electron energy = 18.72960749956861
455
SCF energy (chkpt) = -38.91341671234242
457
Size of irrep 0 of <ab|cd> integrals: 0.019 (MW) / 0.150 (MB)
458
Size of irrep 1 of <ab|cd> integrals: 0.007 (MW) / 0.056 (MB)
459
Size of irrep 2 of <ab|cd> integrals: 0.009 (MW) / 0.074 (MB)
460
Size of irrep 3 of <ab|cd> integrals: 0.015 (MW) / 0.123 (MB)
461
Total: 0.050 (MW) / 0.403 (MB)
463
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.041 (MB)
464
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.011 (MB)
465
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.018 (MB)
466
Size of irrep 3 of <ia|bc> integrals: 0.004 (MW) / 0.029 (MB)
467
Total: 0.012 (MW) / 0.098 (MB)
469
Size of irrep 0 of tIjAb amplitudes: 0.002 (MW) / 0.012 (MB)
470
Size of irrep 1 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
471
Size of irrep 2 of tIjAb amplitudes: 0.001 (MW) / 0.005 (MB)
472
Size of irrep 3 of tIjAb amplitudes: 0.001 (MW) / 0.006 (MB)
473
Total: 0.003 (MW) / 0.024 (MB)
476
Sorting File: A <ij|kl> nbuckets = 1
477
Sorting File: B <ab|cd> nbuckets = 1
478
Sorting File: C <ia|jb> nbuckets = 1
479
Sorting File: D <ij|ab> nbuckets = 1
480
Sorting File: E <ai|jk> nbuckets = 1
481
Sorting File: F <ia|bc> nbuckets = 1
482
Sorting File: F <ai|bc> nbuckets = 1
483
One-electron energy = -63.71132268068691
484
Two-electron (AA) energy = 10.60310923721162
485
Two-electron (BB) energy = 3.36788479459600
486
Two-electron (AB) energy = 11.74411048347391
487
Two-electron energy = 18.72960749937772
454
488
Frozen-core energy (transqt) = 0.00000000000000
455
Reference energy = -38.91341671234245
489
Reference energy = -38.91341671234246
456
490
******************************************************************************
457
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458
Sat Aug 30 12:32:25 2003
491
tstop called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:27:55 2008
460
user time = 0.04 seconds = 0.00 minutes
461
system time = 0.05 seconds = 0.00 minutes
494
user time = 0.02 seconds = 0.00 minutes
495
system time = 0.02 seconds = 0.00 minutes
462
496
total time = 0 seconds = 0.00 minutes
463
497
******************************************************************************
464
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Sat Aug 30 12:32:25 2003
498
tstart called on augustus.chemistry.gatech.edu
499
Wed Mar 12 18:27:55 2008
467
501
**************************
483
517
Convergence = 1.0e-07
491
526
# Amps to Print = 10
492
527
Print MP2 Amps? = No
493
528
Analyze T2 Amps = No
495
Solving CCSD Equations
496
----------------------
532
Solving CC Amplitude Equations
533
------------------------------
497
534
Iter Energy RMS T1Diag D1Diag New D1Diag
498
535
---- --------------------- --------- ---------- ---------- ----------
499
0 -0.098257946139903 0.000e+00 0.000214 0.000590 0.000590
500
1 -0.114024710171134 3.944e-02 0.003449 0.005288 0.005948
501
2 -0.119008875982162 1.436e-02 0.005585 0.007649 0.010307
502
3 -0.119291852964648 4.345e-03 0.006429 0.008895 0.012579
503
4 -0.119304337841344 1.314e-03 0.006632 0.009334 0.013201
504
5 -0.119303532166141 4.159e-04 0.006670 0.009408 0.013304
505
6 -0.119307728754425 1.281e-04 0.006669 0.009396 0.013288
506
7 -0.119308655320715 4.079e-05 0.006665 0.009384 0.013270
507
8 -0.119308549719105 1.334e-05 0.006663 0.009377 0.013262
508
9 -0.119308698149697 4.250e-06 0.006662 0.009375 0.013258
509
10 -0.119308697902777 1.151e-06 0.006662 0.009374 0.013257
510
11 -0.119308685180404 3.037e-07 0.006662 0.009374 0.013257
511
12 -0.119308681286335 8.688e-08 0.006662 0.009374 0.013257
536
0 -0.098257946125545 0.000e+00 0.000214 0.000590 0.000590
537
1 -0.114024710164402 3.944e-02 0.003449 0.005288 0.005948
538
2 -0.119008875982438 1.436e-02 0.005585 0.007649 0.010307
539
3 -0.119291852965045 4.345e-03 0.006429 0.008895 0.012579
540
4 -0.119304337841708 1.314e-03 0.006632 0.009335 0.013201
541
5 -0.119303532166526 4.159e-04 0.006670 0.009408 0.013304
542
6 -0.119307728754806 1.281e-04 0.006669 0.009396 0.013288
543
7 -0.119308655321097 4.079e-05 0.006665 0.009384 0.013270
544
8 -0.119308549719486 1.334e-05 0.006663 0.009377 0.013262
545
9 -0.119308698150077 4.250e-06 0.006662 0.009375 0.013258
546
10 -0.119308697903158 1.151e-06 0.006662 0.009374 0.013257
547
11 -0.119308685180785 3.037e-07 0.006662 0.009374 0.013257
548
12 -0.119308681286716 8.688e-08 0.006662 0.009374 0.013257
513
550
Iterations converged.
516
553
Largest TIA Amplitudes:
522
559
1 5 -0.0124387967
528
565
Largest Tia Amplitudes:
534
571
4 17 -0.0076182672
540
577
Largest TIJAB Amplitudes:
541
3 2 11 1 -0.0266418233
578
3 2 11 1 0.0266418233
542
579
3 2 11 2 0.0225700857
543
580
4 3 9 2 0.0211489806
544
4 3 17 11 0.0210422670
545
3 2 12 4 0.0204593507
581
4 3 17 11 -0.0210422670
582
3 2 12 4 -0.0204593507
546
583
4 3 15 11 -0.0203552664
547
584
4 2 17 1 0.0197228699
548
4 2 15 1 -0.0194374059
585
4 2 15 1 0.0194374059
549
586
3 1 11 0 -0.0160979354
550
587
3 1 11 3 0.0151387978
552
589
Largest Tijab Amplitudes:
553
4 1 14 9 -0.0110929746
554
4 1 16 8 -0.0087907274
590
4 1 14 9 0.0110929746
591
4 1 16 8 0.0087907274
555
592
4 1 16 0 0.0072706762
556
593
4 1 15 0 -0.0071858764
557
4 1 15 8 -0.0066460482
594
4 1 15 8 0.0066460482
558
595
4 1 16 2 -0.0063930346
559
596
4 1 17 8 0.0062934357
560
597
4 1 15 3 0.0061492175
561
4 1 17 3 -0.0060763611
598
4 1 17 3 0.0060763611
562
599
4 1 16 4 -0.0051237923
564
601
Largest TIjAb Amplitudes:
565
602
4 4 17 17 -0.0340152519
566
603
4 4 15 15 -0.0327014395
567
4 4 2 2 -0.0299396766
568
3 1 2 14 -0.0298317072
604
4 4 2 2 -0.0299396767
605
3 1 2 14 0.0298317072
569
606
4 4 16 16 -0.0280469711
570
4 4 17 15 0.0279374999
571
4 4 15 17 0.0275682266
607
4 4 17 15 -0.0279374999
608
4 4 15 17 -0.0275682266
572
609
3 1 12 8 0.0268619833
573
3 1 0 14 0.0264800400
610
3 1 0 14 -0.0264800400
574
611
3 4 11 15 -0.0257934161
576
SCF energy (chkpt) = -38.913416712342439
577
Reference energy (file100) = -38.913416712342446
578
CCSD correlation energy = -0.119308681286335
579
Total CCSD energy = -39.032725393628780
581
******************************************************************************
582
tstop called on boromir.chem
583
Sat Aug 30 12:32:27 2003
585
user time = 1.35 seconds = 0.02 minutes
586
system time = 0.75 seconds = 0.01 minutes
587
total time = 2 seconds = 0.03 minutes
588
******************************************************************************
589
tstart called on boromir.chem
590
Sat Aug 30 12:32:27 2003
613
SCF energy (chkpt) = -38.913416712342418
614
Reference energy (file100) = -38.913416712342460
615
CCSD correlation energy = -0.119308681286716
616
* CCSD total energy = -39.032725393629178
618
******************************************************************************
619
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Wed Mar 12 18:27:56 2008
622
user time = 0.40 seconds = 0.01 minutes
623
system time = 0.18 seconds = 0.00 minutes
624
total time = 1 seconds = 0.02 minutes
625
******************************************************************************
626
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Wed Mar 12 18:27:56 2008
593
630
**************************
613
650
**************************
616
Nuclear Rep. energy (chkpt) = 6.068298468966723
653
Nuclear Rep. energy (chkpt) = 6.068298468966722
617
654
Reference (chkpt) = 1
618
SCF energy (chkpt) = -38.913416712342439
619
Reference energy (CC_INFO) = -38.913416712342446
620
CCSD energy (CC_INFO) = -0.119308681286335
621
Total CCSD energy (CC_INFO) = -39.032725393628780
655
SCF energy (chkpt) = -38.913416712342418
656
Reference energy (CC_INFO) = -38.913416712342460
657
CCSD energy (CC_INFO) = -0.119308681286716
658
Total CCSD energy (CC_INFO) = -39.032725393629178
623
660
Input parameters:
624
661
-----------------
626
Convergence = 1.0e-07
630
Excited State Computation = No
631
States sought per irrep = A1 0, A2 0, B1 1, B2 0,
632
Ls sought per irrep = A1 1, A2 0, B1 0, B2 0, Local CC = No
634
Symmetry of excited state: B1
635
Symmetry of right eigenvector: A1
663
Convergence = 1.0e-07
671
Paramaters for left-handed eigenvectors:
672
Irr Root Ground-State? EOM energy R0
673
1 0 0 Yes 0.0000000000 1.0000000000
674
Labels for eigenvector 1:
675
LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
676
Symmetry of left-hand state: B1
677
Symmetry of left-hand eigenvector: A1
637
679
Solving Lambda Equations
638
680
------------------------
639
681
Iter PseudoEnergy or Norm RMS
640
682
---- --------------------- --------
641
0 -0.116290929366549 0.000e+00
642
1 -0.113876426094607 6.153e-03
643
2 -0.113325646430066 1.605e-03
644
3 -0.113258052027723 5.524e-04
645
4 -0.113260318001155 1.850e-04
646
5 -0.113258724519634 6.339e-05
647
6 -0.113258002545421 1.836e-05
648
7 -0.113257892616197 6.586e-06
649
8 -0.113257839161488 2.186e-06
650
9 -0.113257822297124 6.585e-07
651
10 -0.113257821580496 1.888e-07
652
11 -0.113257821489428 6.133e-08
683
0 -0.116290929358878 0.000e+00
684
1 -0.113876426086284 6.153e-03
685
2 -0.113325646421533 1.605e-03
686
3 -0.113258052019054 5.524e-04
687
4 -0.113260317992445 1.850e-04
688
5 -0.113258724510891 6.339e-05
689
6 -0.113258002536675 1.836e-05
690
7 -0.113257892607454 6.586e-06
691
8 -0.113257839152744 2.186e-06
692
9 -0.113257822288380 6.585e-07
693
10 -0.113257821571752 1.888e-07
694
11 -0.113257821480684 6.133e-08
696
Largest LIA Amplitudes:
708
Largest Lia Amplitudes:
720
Largest LIJAB Amplitudes:
721
3 2 11 1 0.0263932149
722
3 2 11 2 0.0222335503
723
4 3 17 11 -0.0206143616
725
3 2 12 4 -0.0200544773
726
4 3 15 11 -0.0197526325
727
4 2 17 1 0.0194108177
728
4 2 15 1 0.0190614367
729
3 1 11 0 -0.0157240467
730
3 1 11 3 0.0150714049
732
Largest Lijab Amplitudes:
733
4 1 14 9 0.0105582444
734
4 1 16 8 0.0083593449
735
4 1 16 0 0.0071123601
736
4 1 15 0 -0.0066681656
737
4 1 15 8 0.0064628263
738
4 1 16 2 -0.0061687085
739
4 1 17 8 0.0060977672
740
4 1 15 3 0.0058801699
741
4 1 17 3 0.0057683617
742
4 1 16 4 -0.0048721237
744
Largest LIjAb Amplitudes:
745
4 4 17 17 -0.0332355700
746
4 4 15 15 -0.0321592988
747
4 4 2 2 -0.0289470029
748
3 1 2 14 0.0287479167
749
4 4 17 15 -0.0275269853
750
4 4 16 16 -0.0272271544
751
4 4 15 17 -0.0269899127
752
3 1 12 8 0.0260664068
753
3 1 0 14 -0.0253941195
754
3 4 11 15 -0.0252412217
654
756
Iterations converged.
656
Overlap <L|e^T> = 0.94699936876
657
Overlap <L|e^T> = 0.94699936876
758
Overlap <L|e^T> = 0.94699936874
658
759
******************************************************************************
659
tstop called on boromir.chem
660
Sat Aug 30 12:32:30 2003
760
tstop called on augustus.chemistry.gatech.edu
761
Wed Mar 12 18:27:56 2008
662
user time = 0.86 seconds = 0.01 minutes
663
system time = 0.48 seconds = 0.01 minutes
664
total time = 2 seconds = 0.03 minutes
763
user time = 0.18 seconds = 0.00 minutes
764
system time = 0.10 seconds = 0.00 minutes
765
total time = 0 seconds = 0.00 minutes
665
766
******************************************************************************
666
tstart called on boromir.chem
667
Sat Aug 30 12:32:30 2003
767
tstart called on augustus.chemistry.gatech.edu
768
Wed Mar 12 18:27:56 2008
670
771
**************************
674
775
**************************
677
Nuclear Rep. energy (chkpt) = 6.068298468966723
678
SCF energy (chkpt) = -38.913416712342439
679
Reference energy (file100) = -38.913416712342446
680
CCSD energy (file100) = -0.119308681286335
681
Total CCSD energy (file100) = -39.032725393628780
778
Nuclear Rep. energy (chkpt) = 6.068298468966722
779
SCF energy (chkpt) = -38.913416712342418
780
Reference energy (file100) = -38.913416712342460
781
CCSD energy (CC_INFO) = -0.119308681286716
782
Total CCSD energy (CC_INFO) = -39.032725393629178
683
784
Input parameters:
684
785
-----------------
691
Trace of onepdm = -0.000000000000000
796
Ground? State EOM Energy R0
797
Yes 0A1 0.0000000000 1.00000000
693
799
Energies re-computed from CC density:
694
800
-------------------------------------
695
One-electron energy = 0.138509283192400
696
IJKL energy = 0.027930562949486
697
IJKA energy = -0.000112175455385
698
IJAB energy = -0.226586171106640
699
IBJA energy = -0.091417126272536
700
CIAB energy = -0.000164047449238
701
ABCD energy = 0.032530995274419
702
Total two-electron energy = -0.257817962059894
703
CCSD correlation energy = -0.119308678867494
704
Total CCSD energy = -39.032725391209944
801
One-electron energy = 0.138509283200206
802
IJKL energy = 0.027930562948968
803
IJKA energy = -0.000112175454309
804
IJAB energy = -0.226586171040628
805
IBJA energy = -0.091417126280473
806
CIAB energy = -0.000164047469020
807
ABCD energy = 0.032530995274235
808
Total two-electron energy = -0.257817962021226
809
CCSD correlation energy = -0.119308678821020
810
Total CCSD energy = -39.032725391163481
706
812
Virial Theorem Data:
707
813
--------------------
708
Kinetic energy (ref) = 38.844464744229100
709
Kinetic energy (corr) = 0.105983030262900
710
Kinetic energy (total) = 38.950447774491998
711
-V/T (ref) = 2.001775078343011
712
-V/T (corr) = 2.125733817861021
713
-V/T (total) = 2.002112366451168
814
Kinetic energy (ref) = 38.844464743849421
815
Kinetic energy (corr) = 0.105983030644603
816
Kinetic energy (total) = 38.950447774494023
817
-V/T (ref) = 2.001775078352803
818
-V/T (corr) = 2.125733813810236
819
-V/T (total) = 2.002112366451125
715
821
Energies re-computed from Fock-adjusted CC density:
716
822
---------------------------------------------------
717
One-electron energy = 0.083771442323528
718
IJKL energy = -0.350145144319143
719
IJKA energy = 0.012489291999567
720
IJAB energy = -0.226586171106640
721
IBJA energy = 0.328794954409532
722
CIAB energy = -0.000164047449238
723
ABCD energy = 0.032530995274419
724
Total two-electron energy = -0.203080121191503
725
CCSD correlation energy = -0.119308678867975
726
Total CCSD energy = -39.032725391210420
823
One-electron energy = 0.083771442133606
824
IJKL energy = -0.350145144397137
825
IJKA energy = 0.012489292178120
826
IJAB energy = -0.226586171040628
827
IBJA energy = 0.328794954499703
828
CIAB energy = -0.000164047469020
829
ABCD energy = 0.032530995274235
830
Total two-electron energy = -0.203080120954726
831
CCSD correlation energy = -0.119308678821120
832
Total CCSD energy = -39.032725391163581
728
834
Energies re-computed from Mulliken density:
729
835
-------------------------------------------
730
One-electron energy = 0.083771442323528
731
IJKL energy = -0.350145144319144
732
IJKA energy = 0.012489291999567
733
IJAB energy = -0.219748746851725
734
IBJA energy = 0.321957530154618
735
CIAB energy = -0.000164047449238
736
ABCD energy = 0.032530995274419
737
Total two-electron energy = -0.203080121191503
738
CCSD correlation energy = -0.119308678867975
739
Total CCSD energy = -39.032725391210420
836
One-electron energy = 0.083771442133606
837
IJKL energy = -0.350145144397137
838
IJKA energy = 0.012489292178120
839
IJAB energy = -0.219748746786809
840
IBJA energy = 0.321957530245885
841
CIAB energy = -0.000164047469020
842
ABCD energy = 0.032530995274235
843
Total two-electron energy = -0.203080120954726
844
CCSD correlation energy = -0.119308678821120
845
Total CCSD energy = -39.032725391163581
740
846
******************************************************************************
741
tstop called on boromir.chem
742
Sat Aug 30 12:32:31 2003
847
tstop called on augustus.chemistry.gatech.edu
848
Wed Mar 12 18:27:57 2008
744
user time = 0.37 seconds = 0.01 minutes
745
system time = 0.30 seconds = 0.01 minutes
850
user time = 0.10 seconds = 0.00 minutes
851
system time = 0.10 seconds = 0.00 minutes
746
852
total time = 1 seconds = 0.02 minutes
747
853
******************************************************************************
748
tstart called on boromir.chem
749
Sat Aug 30 12:32:31 2003
854
tstart called on augustus.chemistry.gatech.edu
855
Wed Mar 12 18:27:57 2008
857
**********************************************
859
* A simple property program *
860
* by a big TOOL fan *
861
**********************************************
864
TASKS to be performed :
865
$One-particle density in MO basis in SQUARE form will be read from file73.
866
$Only electric dipole moment will be computed.
867
$Reference point for the electric multipole moments calculation is
869
$Reference point for the electric angular momentum calculation is
870
at (0.000000 0.000000 0.000000)
871
$Electrostatic properties at the nuclei will be evaluated.
873
Title : '3B1 CH2 cc-pVDZ/ROHF-CCSD Geometry Optimization'
877
# of molecular orbitals = 24
878
# of basis functions = 24
879
# of atomic orbitals = 25
882
# of unique shells = 12
886
List of GRID PARAMETERS :
887
GRID_ORIGIN = ( 0.00000 0.00000 0.00000 )
888
GRID_STEP_X = ( 0.00000 0.00000 0.00000 )
889
GRID_STEP_Y = ( 0.00000 0.00000 0.00000 )
895
Densities available up to root 1
896
** Analyzing density number 1 **
897
--------------------------------------------------------------
898
** Mulliken population analysis of one-particle density **
899
--------------------------------------------------------------
901
-Gross orbital populations :
904
------ ---- --- -----------
932
-Atomic bond populations :
936
1 5.8130766 0.3648363 0.3648363
937
2 0.3648363 0.9059012 -0.0406983
938
3 0.3648363 -0.0406983 0.9059012
941
-Gross atomic populations and net charges :
943
Center Atomic Population Net Charge
944
------ ----------------- ----------
950
--------------------------------------------------------------
951
*** Electric multipole moments ***
952
--------------------------------------------------------------
954
-Coordinates of the reference point (a.u.) :
956
-------------------- -------------------- --------------------
957
0.0000000000 -0.0000000000 0.0000000000
959
-Electric dipole moment (expectation values) :
961
mu(X) = 0.00000 D = 2.01332217e-46 C*m = 0.00000000 a.u.
962
mu(Y) = -0.00000 D = -1.37148431e-45 C*m = -0.00000000 a.u.
963
mu(Z) = 0.67628 D = 2.25580999e-30 C*m = 0.26606685 a.u.
964
|mu| = 0.67628 D = 2.25580999e-30 C*m = 0.26606685 a.u.
967
--------------------------------------------------------------
968
*** Electronic angular momentum ***
969
--------------------------------------------------------------
971
-Coordinates of the reference point (a.u.) :
973
-------------------- -------------------- --------------------
974
-0.0000000000 0.0000000000 -0.0000000000
976
-Electronic angular momentum (expectation values) :
983
--------------------------------------------------------------
984
*** Electrostatic properties at atomic centers ***
985
--------------------------------------------------------------
987
-Coordinates of atomic centers (a.u.):
989
--- ------ -------------------- -------------------- --------------------
990
1 6 -0.0000000000 -0.0000000000 -0.1735990917
991
2 1 0.0000000000 1.6923007780 1.0335073221
992
3 1 0.0000000000 -1.6923007780 1.0335073221
995
-Electrostatic potential and electric field (a.u.) :
998
------ ------------ ------------ ------------ ------------
999
1 -14.71715698 0.00000000 0.00000000 0.01564869
1000
2 -1.06941187 0.00000000 0.02816423 -0.00778044
1001
3 -1.06941187 0.00000000 -0.02816423 -0.00778044
1004
-Electric field gradient (regular form) (a.u.):
1007
------ -------------------- -------------------- --------------------
1008
1 -506.12839343 -506.01370290 -506.38027820
1009
2 -1.34871903 -1.69857991 -1.50738801
1010
3 -1.34871903 -1.69857991 -1.50738801
1013
------ -------------------- -------------------- --------------------
1014
1 -0.00000000 0.00000000 -0.00000000
1015
2 -0.00000000 -0.00000000 0.73249735
1016
3 0.00000000 -0.00000000 -0.73249735
1019
-Electric field gradient (traceless tensor form) (a.u.):
1021
Center XX - RR/3 YY - RR/3 ZZ - RR/3
1022
------ -------------------- -------------------- --------------------
1023
1 0.04573141 0.16042195 -0.20615336
1024
2 0.16950996 -0.18035093 0.01084097
1025
3 0.16950996 -0.18035093 0.01084097
1028
------ -------------------- -------------------- --------------------
1029
1 -0.00000000 0.00000000 -0.00000000
1030
2 -0.00000000 -0.00000000 0.73249735
1031
3 0.00000000 -0.00000000 -0.73249735
1034
-Electron density (a.u.):
1037
------ --------------------
1043
--------------------------------------------------------------
1044
*** Miscellaneous properties ***
1045
--------------------------------------------------------------
1047
-Relativistic MVD one-electron corrections to the energy (a.u.):
1049
Mass-velocity (p^4) term : -0.075394660028719
1050
One-electron Darwin term : 0.060708174289157
1051
Total one-electron MVD terms : -0.014686485739562
1053
******************************************************************************
1054
tstop called on augustus.chemistry.gatech.edu
1055
Wed Mar 12 18:27:57 2008
1057
user time = 0.01 seconds = 0.00 minutes
1058
system time = 0.00 seconds = 0.00 minutes
1059
total time = 0 seconds = 0.00 minutes
1060
******************************************************************************
1061
tstart called on augustus.chemistry.gatech.edu
1062
Wed Mar 12 18:27:57 2008
752
1065
**************************************************
1042
1358
iter total energy delta E delta P diiser
1043
1359
1 -38.9189368745 4.494285e+01 0.000000e+00 0.000000e+00
1044
2 -38.9204988767 1.562002e-03 1.145419e-03 1.292531e-02
1045
3 -38.9209413751 4.424984e-04 6.298337e-04 6.625363e-03
1046
4 -38.9210530303 1.116551e-04 3.168799e-04 3.626567e-03
1047
5 -38.9210781513 2.512104e-05 1.709260e-04 1.874705e-03
1048
6 -38.9210828753 4.724000e-06 8.078077e-05 1.109358e-03
1049
7 -38.9210845379 1.662604e-06 4.215620e-05 6.879938e-04
1050
8 -38.9210853383 8.003437e-07 2.425067e-05 4.166610e-04
1051
9 -38.9210856106 2.722795e-07 1.385817e-05 2.480492e-04
1052
10 -38.9210856838 7.327037e-08 8.105622e-06 1.481945e-04
1053
11 -38.9210857017 1.785469e-08 4.573086e-06 8.883180e-05
1054
12 -38.9210857088 7.145353e-09 2.677995e-06 5.337343e-05
1055
13 -38.9210857126 3.780613e-09 1.733463e-06 3.191744e-05
1056
14 -38.9210857140 1.411443e-09 1.089232e-06 1.871812e-05
1057
15 -38.9210857144 3.829186e-10 6.116006e-07 1.073292e-05
1058
16 -38.9210857145 9.515588e-11 3.417819e-07 6.110297e-06
1059
17 -38.9210857145 2.664535e-11 1.952780e-07 3.513436e-06
1060
18 -38.9210857145 1.053024e-11 1.150527e-07 2.021314e-06
1061
19 -38.9210857145 4.547474e-12 6.849291e-08 1.140074e-06
1062
20 -38.9210857145 1.662670e-12 4.043297e-08 6.361747e-07
1063
21 -38.9210857145 4.547474e-13 2.218266e-08 3.576627e-07
1064
22 -38.9210857145 1.065814e-13 1.164663e-08 2.063355e-07
1065
23 -38.9210857145 3.552714e-14 6.477353e-09 1.227014e-07
1066
24 -38.9210857145 7.105427e-15 3.984374e-09 7.414993e-08
1067
25 -38.9210857145 7.105427e-15 2.445437e-09 4.462052e-08
1068
26 -38.9210857145 0.000000e+00 1.443708e-09 2.647993e-08
1069
27 -38.9210857145 0.000000e+00 8.540602e-10 1.556670e-08
1070
28 -38.9210857145 7.105427e-15 5.057464e-10 9.081052e-09
1071
29 -38.9210857145 -7.105427e-15 2.989927e-10 5.238964e-09
1072
30 -38.9210857145 7.105427e-15 1.800998e-10 3.003707e-09
1073
31 -38.9210857145 0.000000e+00 1.028049e-10 1.723761e-09
1074
32 -38.9210857145 -7.105427e-15 5.636550e-11 1.001650e-09
1360
2 -38.9204988767 1.562002e-03 1.674608e-03 1.292531e-02
1361
3 -38.9209537082 4.548315e-04 9.359239e-04 6.625363e-03
1362
4 -38.9210557440 1.020358e-04 4.181177e-04 3.545404e-03
1363
5 -38.9210781488 2.240471e-05 2.119607e-04 1.818999e-03
1364
6 -38.9210830218 4.873054e-06 1.074055e-04 1.106705e-03
1365
7 -38.9210847041 1.682289e-06 6.025984e-05 6.928301e-04
1366
8 -38.9210854032 6.990803e-07 3.556711e-05 4.209002e-04
1367
9 -38.9210856302 2.269788e-07 2.040404e-05 2.467756e-04
1368
10 -38.9210856904 6.026207e-08 1.156678e-05 1.418463e-04
1369
11 -38.9210857060 1.555411e-08 6.661644e-06 8.142544e-05
1370
12 -38.9210857111 5.114885e-09 3.884625e-06 4.702193e-05
1371
13 -38.9210857133 2.228553e-09 2.304148e-06 2.729461e-05
1372
14 -38.9210857142 8.699175e-10 1.371550e-06 1.577713e-05
1373
15 -38.9210857144 2.572449e-10 7.862846e-07 9.027731e-06
1374
16 -38.9210857145 6.478729e-11 4.374877e-07 5.133588e-06
1375
17 -38.9210857145 1.791989e-11 2.409975e-07 2.928755e-06
1376
18 -38.9210857145 7.503331e-12 1.377800e-07 1.678559e-06
1377
19 -38.9210857145 3.247180e-12 8.267485e-08 9.533768e-07
1378
20 -38.9210857145 1.030287e-12 4.787983e-08 5.322938e-07
1379
21 -38.9210857145 2.557954e-13 2.646419e-08 2.967433e-07
1380
22 -38.9210857145 8.526513e-14 1.439013e-08 1.689663e-07
1381
23 -38.9210857145 0.000000e+00 8.043357e-09 9.923817e-08
1382
24 -38.9210857145 1.421085e-14 4.878390e-09 5.953154e-08
1383
25 -38.9210857145 2.131628e-14 2.999979e-09 3.559825e-08
1384
26 -38.9210857145 -2.842171e-14 1.750522e-09 2.096473e-08
1385
27 -38.9210857145 2.131628e-14 9.989865e-10 1.219724e-08
1386
28 -38.9210857145 1.421085e-14 5.801346e-10 7.063146e-09
1387
29 -38.9210857145 -7.105427e-15 3.496315e-10 4.063766e-09
1388
30 -38.9210857145 2.131628e-14 2.078467e-10 2.317359e-09
1389
31 -38.9210857145 0.000000e+00 1.180092e-10 1.322527e-09
1390
32 -38.9210857145 -4.263256e-14 6.567902e-11 7.659295e-10
1076
1392
Correcting phases of orbitals.
1098
SCF total energy = -38.921085714541
1099
kinetic energy = 38.825262279055
1100
nuc. attr. energy = -102.476274685088
1101
elec. rep. energy = 24.729926691492
1102
potential energy = -77.746347993596
1103
virial theorem = 1.997538007131
1414
* SCF total energy = -38.921085714540
1415
kinetic energy = 38.825262279162
1416
nuc. attr. energy = -102.476274685388
1417
elec. rep. energy = 24.729926691686
1418
potential energy = -77.746347993702
1419
virial theorem = 1.997538007134
1104
1420
wavefunction norm = 1.000000000000
1105
1421
******************************************************************************
1106
tstop called on boromir.chem
1107
Sat Aug 30 12:32:34 2003
1422
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1109
user time = 0.02 seconds = 0.00 minutes
1110
system time = 0.01 seconds = 0.00 minutes
1425
user time = 0.01 seconds = 0.00 minutes
1426
system time = 0.00 seconds = 0.00 minutes
1111
1427
total time = 0 seconds = 0.00 minutes
1112
1428
******************************************************************************
1113
tstart called on boromir.chem
1114
Sat Aug 30 12:32:34 2003
1429
tstart called on augustus.chemistry.gatech.edu
1430
Wed Mar 12 18:27:58 2008
1117
1433
**************************************************
1118
* TRANSQT: Program to transform integrals from *
1434
* TRANSQT2: Program to transform integrals from *
1119
1435
* the SO basis to the MO basis. *
1121
1437
* Daniel, David, & Justin *
1123
1438
**************************************************
1126
1442
-----------------
1128
Reference orbitals = ROHF
1132
Delete Restricted Docc = No
1134
Memory (Mbytes) = 256.0
1136
First Tmp File = 150
1138
Source TEI File = 33
1147
Frozen Core OEI file = 35
1148
Sorted TEI file = 72
1149
Delete TEI source file = Yes
1150
Add TPDM Ref Part = No
1151
Do Bare OEI tranform = Yes
1152
Do FZC OEI tranform = Yes
1157
Print Sorted TE Ints = No
1158
Print Sorted OE Ints = No
1160
Check C Orthonormality = No
1165
Chkpt File Parameters:
1167
Number of irreps = 4
1171
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
1172
----- ----- ----- ------ ------ ------ ------ ------
1178
Nuclear Repulsion Energy = 6.0239147035
1179
Total SCF Energy = -38.9210857145
1181
Reading one-electron integrals...done.
1183
Pre-sorting two-electron ints...
1186
Frozen core energy = 0.000000000000000
1187
Transforming two-electron ints...
1189
Sorting half-transformed integrals...
1190
Finished half-transform...
1191
Working on second half...
1193
Transformation finished.
1194
Two-electron integrals written to file72.
1196
Transforming one-electron integrals...
1197
One-electron integrals written to file 35.
1198
Frozen-core operator written to file 35.
1199
******************************************************************************
1200
tstop called on boromir.chem
1201
Sat Aug 30 12:32:35 2003
1203
user time = 0.13 seconds = 0.00 minutes
1204
system time = 1.42 seconds = 0.02 minutes
1205
total time = 1 seconds = 0.02 minutes
1206
******************************************************************************
1207
tstart called on boromir.chem
1208
Sat Aug 30 12:32:35 2003
1443
Wave function = CCSD
1447
Reference wfn = ROHF
1449
Delete TEI File = Yes
1450
Memory (Mbytes) = 256.0
1454
--------------------
1455
Number of irreps = 4
1458
Number of active MOs = 24
1460
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
1461
----- ----- ------ ------ ------ ------ ------
1467
Nuclear Rep. energy (chkpt) = 6.02391470347726
1468
SCF energy (chkpt) = -38.92108571454022
1470
Presorting SO-basis two-electron integrals.
1471
Sorting File: SO Ints (pq,rs) nbuckets = 1
1472
Frozen-core energy = 0.000000000000000
1473
Starting first half-transformation.
1474
Sorting half-transformed integrals.
1475
Starting second half-transformation.
1476
Two-electron integral transformation complete.
1477
******************************************************************************
1478
tstop called on augustus.chemistry.gatech.edu
1479
Wed Mar 12 18:27:58 2008
1481
user time = 0.02 seconds = 0.00 minutes
1482
system time = 0.01 seconds = 0.00 minutes
1483
total time = 0 seconds = 0.00 minutes
1484
******************************************************************************
1485
tstart called on augustus.chemistry.gatech.edu
1486
Wed Mar 12 18:27:58 2008
1211
1489
**************************
1243
Nuclear Rep. energy (chkpt) = 6.02391470350819
1244
SCF energy (chkpt) = -38.92108571454065
1246
Size of <ab|cd> integrals: 0.019 (MW) / 0.150 (MB)
1247
Size of <ia|bc> integrals: 0.005 (MW) / 0.041 (MB)
1248
Size of Tijab amplitudes: 0.002 (MW) / 0.012 (MB)
1250
One-electron energy = -63.65101240603303
1251
Two-electron (AA) energy = 10.58642403157586
1252
Two-electron (BB) energy = 3.35590884903458
1253
Two-electron (AB) energy = 11.73484554767899
1254
Two-electron energy = 18.70601198798421
1522
Nuclear Rep. energy (chkpt) = 6.02391470347726
1523
SCF energy (chkpt) = -38.92108571454022
1525
Size of irrep 0 of <ab|cd> integrals: 0.019 (MW) / 0.150 (MB)
1526
Size of irrep 1 of <ab|cd> integrals: 0.007 (MW) / 0.056 (MB)
1527
Size of irrep 2 of <ab|cd> integrals: 0.009 (MW) / 0.074 (MB)
1528
Size of irrep 3 of <ab|cd> integrals: 0.015 (MW) / 0.123 (MB)
1529
Total: 0.050 (MW) / 0.403 (MB)
1531
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.041 (MB)
1532
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.011 (MB)
1533
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.018 (MB)
1534
Size of irrep 3 of <ia|bc> integrals: 0.004 (MW) / 0.029 (MB)
1535
Total: 0.012 (MW) / 0.098 (MB)
1537
Size of irrep 0 of tIjAb amplitudes: 0.002 (MW) / 0.012 (MB)
1538
Size of irrep 1 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
1539
Size of irrep 2 of tIjAb amplitudes: 0.001 (MW) / 0.005 (MB)
1540
Size of irrep 3 of tIjAb amplitudes: 0.001 (MW) / 0.006 (MB)
1541
Total: 0.003 (MW) / 0.024 (MB)
1544
Sorting File: A <ij|kl> nbuckets = 1
1545
Sorting File: B <ab|cd> nbuckets = 1
1546
Sorting File: C <ia|jb> nbuckets = 1
1547
Sorting File: D <ij|ab> nbuckets = 1
1548
Sorting File: E <ai|jk> nbuckets = 1
1549
Sorting File: F <ia|bc> nbuckets = 1
1550
Sorting File: F <ai|bc> nbuckets = 1
1551
One-electron energy = -63.65101240622610
1552
Two-electron (AA) energy = 10.58642403172337
1553
Two-electron (BB) energy = 3.35590884908765
1554
Two-electron (AB) energy = 11.73484554780308
1555
Two-electron energy = 18.70601198820859
1255
1556
Frozen-core energy (transqt) = 0.00000000000000
1256
Reference energy = -38.92108571454064
1557
Reference energy = -38.92108571454024
1257
1558
******************************************************************************
1258
tstop called on boromir.chem
1259
Sat Aug 30 12:32:35 2003
1559
tstop called on augustus.chemistry.gatech.edu
1560
Wed Mar 12 18:27:58 2008
1261
user time = 0.03 seconds = 0.00 minutes
1262
system time = 0.05 seconds = 0.00 minutes
1562
user time = 0.02 seconds = 0.00 minutes
1563
system time = 0.02 seconds = 0.00 minutes
1263
1564
total time = 0 seconds = 0.00 minutes
1264
1565
******************************************************************************
1265
tstart called on boromir.chem
1266
Sat Aug 30 12:32:35 2003
1566
tstart called on augustus.chemistry.gatech.edu
1567
Wed Mar 12 18:27:58 2008
1268
1569
**************************
1284
1585
Convergence = 1.0e-07
1288
1588
AO Basis = NONE
1289
1590
Cache Level = 2
1290
1591
Cache Type = LOW
1291
1592
Print Level = 0
1292
1594
# Amps to Print = 10
1293
1595
Print MP2 Amps? = No
1294
1596
Analyze T2 Amps = No
1597
Print Pair Ener = No
1296
1600
Using old T1 amplitudes.
1297
1601
Using old T2 amplitudes.
1298
Solving CCSD Equations
1299
----------------------
1602
Solving CC Amplitude Equations
1603
------------------------------
1300
1604
Iter Energy RMS T1Diag D1Diag New D1Diag
1301
1605
---- --------------------- --------- ---------- ---------- ----------
1302
0 -0.113328025861593 0.000e+00 0.006662 0.009374 0.013257
1303
1 -0.119155400823305 5.986e-02 0.006387 0.008289 0.011723
1304
2 -0.120111327725626 1.530e-02 0.006722 0.008339 0.011793
1305
3 -0.120219159554434 3.519e-03 0.006995 0.008836 0.012496
1306
4 -0.120226382825136 1.145e-03 0.007205 0.009191 0.012998
1307
5 -0.120236345572148 3.735e-04 0.007315 0.009353 0.013227
1308
6 -0.120238732242298 1.155e-04 0.007353 0.009401 0.013295
1309
7 -0.120239523703411 2.790e-05 0.007361 0.009410 0.013308
1310
8 -0.120239840511175 6.341e-06 0.007361 0.009410 0.013308
1311
9 -0.120239910177622 2.134e-06 0.007361 0.009409 0.013307
1312
10 -0.120239917944572 8.814e-07 0.007361 0.009409 0.013306
1313
11 -0.120239919645947 2.542e-07 0.007361 0.009409 0.013306
1314
12 -0.120239919997948 6.351e-08 0.007361 0.009409 0.013306
1606
0 -0.113328025846288 0.000e+00 0.006662 0.009374 0.013257
1607
1 -0.119155400826674 5.986e-02 0.006387 0.008289 0.011723
1608
2 -0.120111327726627 1.530e-02 0.006722 0.008339 0.011793
1609
3 -0.120219159555177 3.519e-03 0.006995 0.008836 0.012496
1610
4 -0.120226382825362 1.145e-03 0.007205 0.009191 0.012998
1611
5 -0.120236345572269 3.735e-04 0.007315 0.009353 0.013227
1612
6 -0.120238732242419 1.155e-04 0.007353 0.009401 0.013295
1613
7 -0.120239523703532 2.790e-05 0.007361 0.009410 0.013308
1614
8 -0.120239840511305 6.341e-06 0.007361 0.009410 0.013308
1615
9 -0.120239910177755 2.134e-06 0.007361 0.009409 0.013307
1616
10 -0.120239917944705 8.814e-07 0.007361 0.009409 0.013306
1617
11 -0.120239919646080 2.542e-07 0.007361 0.009409 0.013306
1618
12 -0.120239919998081 6.351e-08 0.007361 0.009409 0.013306
1316
1620
Iterations converged.
1319
1623
Largest TIA Amplitudes:
1320
1624
1 1 0.0245948499
1323
1627
4 17 0.0149860044
1325
1629
1 5 -0.0124723256
1331
1635
Largest Tia Amplitudes:
1332
1636
1 1 -0.0244577634
1334
1638
1 8 -0.0188168959
1336
1640
4 17 -0.0088986043
1339
1643
1 5 0.0063201431
1343
1647
Largest TIJAB Amplitudes:
1344
1648
3 2 11 2 0.0342596769
1345
3 2 12 4 0.0226809341
1346
4 3 9 1 0.0222409551
1347
4 3 17 11 0.0207886004
1649
3 2 12 4 -0.0226809341
1650
4 3 9 1 -0.0222409551
1651
4 3 17 11 -0.0207886004
1348
1652
4 3 15 11 -0.0204129374
1349
4 2 15 1 -0.0168568180
1653
4 2 15 1 0.0168568180
1350
1654
4 2 17 1 0.0168127830
1351
1655
3 1 11 0 -0.0160409018
1352
1656
3 1 11 3 0.0152878040
1353
1657
4 2 16 2 -0.0146058874
1355
1659
Largest Tijab Amplitudes:
1356
4 1 14 9 -0.0109765527
1357
4 1 16 8 -0.0081542882
1660
4 1 14 9 0.0109765527
1661
4 1 16 8 0.0081542882
1358
1662
4 1 15 0 -0.0074821968
1359
1663
4 1 16 0 0.0064391300
1360
1664
4 1 17 8 0.0062024522
1361
1665
4 1 15 3 0.0061914759
1362
4 1 17 3 -0.0060232747
1363
4 1 15 8 -0.0056580050
1364
4 1 17 0 0.0041745450
1365
4 1 18 8 0.0039053534
1666
4 1 17 3 0.0060232747
1667
4 1 15 8 0.0056580050
1668
4 1 17 0 -0.0041745450
1669
4 1 18 8 -0.0039053534
1367
1671
Largest TIjAb Amplitudes:
1368
1672
4 4 17 17 -0.0344375571
1369
1673
4 4 1 1 -0.0322255643
1370
1674
3 1 1 14 -0.0312539113
1371
3 1 0 14 0.0305270646
1675
3 1 0 14 -0.0305270646
1372
1676
4 4 15 15 -0.0282686574
1373
1677
3 1 12 8 0.0277771276
1374
2 1 4 8 -0.0272839839
1678
2 1 4 8 0.0272839839
1375
1679
3 1 11 0 -0.0260913687
1376
1680
2 1 12 14 0.0260420891
1377
4 1 9 14 0.0260024366
1379
SCF energy (chkpt) = -38.921085714540645
1380
Reference energy (file100) = -38.921085714540638
1381
CCSD correlation energy = -0.120239919997948
1382
Total CCSD energy = -39.041325634538588
1384
******************************************************************************
1385
tstop called on boromir.chem
1386
Sat Aug 30 12:32:37 2003
1388
user time = 1.35 seconds = 0.02 minutes
1389
system time = 0.75 seconds = 0.01 minutes
1390
total time = 2 seconds = 0.03 minutes
1391
******************************************************************************
1392
tstart called on boromir.chem
1393
Sat Aug 30 12:32:37 2003
1396
**************************
1400
**************************
1402
******************************************************************************
1403
tstop called on boromir.chem
1404
Sat Aug 30 12:32:38 2003
1406
user time = 0.21 seconds = 0.00 minutes
1681
4 1 9 14 -0.0260024366
1683
SCF energy (chkpt) = -38.921085714540219
1684
Reference energy (file100) = -38.921085714540240
1685
CCSD correlation energy = -0.120239919998081
1686
* CCSD total energy = -39.041325634538318
1688
******************************************************************************
1689
tstop called on augustus.chemistry.gatech.edu
1690
Wed Mar 12 18:27:59 2008
1692
user time = 0.38 seconds = 0.01 minutes
1407
1693
system time = 0.20 seconds = 0.00 minutes
1408
1694
total time = 1 seconds = 0.02 minutes
1409
1695
******************************************************************************
1410
tstart called on boromir.chem
1411
Sat Aug 30 12:32:38 2003
1696
tstart called on augustus.chemistry.gatech.edu
1697
Wed Mar 12 18:27:59 2008
1700
**************************
1704
**************************
1706
******************************************************************************
1707
tstop called on augustus.chemistry.gatech.edu
1708
Wed Mar 12 18:27:59 2008
1710
user time = 0.07 seconds = 0.00 minutes
1711
system time = 0.07 seconds = 0.00 minutes
1712
total time = 0 seconds = 0.00 minutes
1713
******************************************************************************
1714
tstart called on augustus.chemistry.gatech.edu
1715
Wed Mar 12 18:27:59 2008
1414
1718
**************************
1416
1720
**************************
1419
Nuclear Rep. energy (chkpt) = 6.023914703508185
1723
Nuclear Rep. energy (chkpt) = 6.023914703477264
1420
1724
Reference (chkpt) = 1
1421
SCF energy (chkpt) = -38.921085714540645
1422
Reference energy (CC_INFO) = -38.921085714540638
1423
CCSD energy (CC_INFO) = -0.120239919997948
1424
Total CCSD energy (CC_INFO) = -39.041325634538588
1725
SCF energy (chkpt) = -38.921085714540219
1726
Reference energy (CC_INFO) = -38.921085714540240
1727
CCSD energy (CC_INFO) = -0.120239919998081
1728
Total CCSD energy (CC_INFO) = -39.041325634538318
1426
1730
Input parameters:
1427
1731
-----------------
1429
Convergence = 1.0e-07
1433
Excited State Computation = No
1434
States sought per irrep = A1 0, A2 0, B1 1, B2 0,
1435
Ls sought per irrep = A1 1, A2 0, B1 0, B2 0, Local CC = No
1437
Symmetry of excited state: B1
1438
Symmetry of right eigenvector: A1
1733
Convergence = 1.0e-07
1741
Paramaters for left-handed eigenvectors:
1742
Irr Root Ground-State? EOM energy R0
1743
1 0 0 Yes 0.0000000000 1.0000000000
1744
Labels for eigenvector 1:
1745
LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
1746
Symmetry of left-hand state: B1
1747
Symmetry of left-hand eigenvector: A1
1748
Using old L1 amplitudes.
1749
Using old L2 amplitudes.
1440
1751
Solving Lambda Equations
1441
1752
------------------------
1442
1753
Iter PseudoEnergy or Norm RMS
1443
1754
---- --------------------- --------
1444
0 -0.116649854514261 0.000e+00
1445
1 -0.114218820806313 5.941e-03
1446
2 -0.113671031009111 1.640e-03
1447
3 -0.113605823481693 5.773e-04
1448
4 -0.113609020015231 1.764e-04
1449
5 -0.113607581864755 5.989e-05
1450
6 -0.113606550536250 1.875e-05
1451
7 -0.113606324221260 6.490e-06
1452
8 -0.113606290605013 2.061e-06
1453
9 -0.113606286787302 6.210e-07
1454
10 -0.113606288180210 1.725e-07
1455
11 -0.113606288504877 4.910e-08
1755
0 -0.107509003638979 0.000e+00
1756
1 -0.112553469007370 5.662e-02
1757
2 -0.113538262945916 1.536e-02
1758
3 -0.113598490803492 3.418e-03
1759
4 -0.113596191541095 1.033e-03
1760
5 -0.113604465279410 3.219e-04
1761
6 -0.113605769783377 1.061e-04
1762
7 -0.113606044780366 2.852e-05
1763
8 -0.113606244861335 6.486e-06
1764
9 -0.113606282080188 2.055e-06
1765
10 -0.113606280531005 8.300e-07
1766
11 -0.113606284578453 2.690e-07
1767
12 -0.113606286446941 7.391e-08
1769
Largest LIA Amplitudes:
1781
Largest Lia Amplitudes:
1793
Largest LIJAB Amplitudes:
1794
3 2 11 2 0.0337563217
1795
3 2 12 4 -0.0222150219
1796
4 3 9 1 -0.0215989946
1797
4 3 17 11 -0.0203481210
1798
4 3 15 11 -0.0197996341
1799
4 2 15 1 0.0165951571
1800
4 2 17 1 0.0165542448
1801
3 1 11 0 -0.0155845936
1802
3 1 11 3 0.0151979511
1803
4 2 16 2 -0.0142514045
1805
Largest Lijab Amplitudes:
1806
4 1 14 9 0.0104431475
1807
4 1 16 8 0.0077676006
1808
4 1 15 0 -0.0068896892
1809
4 1 16 0 0.0063182923
1810
4 1 17 8 0.0060526151
1811
4 1 15 3 0.0058621730
1812
4 1 17 3 0.0056811590
1813
4 1 15 8 0.0055875163
1814
4 1 17 0 -0.0037545398
1815
4 1 18 8 -0.0036776614
1817
Largest LIjAb Amplitudes:
1818
4 4 17 17 -0.0337020344
1819
4 4 1 1 -0.0311338993
1820
3 1 1 14 -0.0299055754
1821
3 1 0 14 -0.0291400242
1822
4 4 15 15 -0.0277913971
1823
3 1 12 8 0.0269364509
1824
2 1 4 8 0.0263996305
1825
3 1 11 0 -0.0256243952
1826
2 1 12 14 0.0251455893
1827
3 4 11 15 -0.0251145919
1457
1829
Iterations converged.
1459
Overlap <L|e^T> = 0.94615295414
1460
Overlap <L|e^T> = 0.94615295414
1831
Overlap <L|e^T> = 0.94615295420
1461
1832
******************************************************************************
1462
tstop called on boromir.chem
1463
Sat Aug 30 12:32:40 2003
1833
tstop called on augustus.chemistry.gatech.edu
1834
Wed Mar 12 18:27:59 2008
1465
user time = 0.89 seconds = 0.01 minutes
1466
system time = 0.46 seconds = 0.01 minutes
1467
total time = 2 seconds = 0.03 minutes
1836
user time = 0.20 seconds = 0.00 minutes
1837
system time = 0.10 seconds = 0.00 minutes
1838
total time = 0 seconds = 0.00 minutes
1468
1839
******************************************************************************
1469
tstart called on boromir.chem
1470
Sat Aug 30 12:32:40 2003
1840
tstart called on augustus.chemistry.gatech.edu
1841
Wed Mar 12 18:27:59 2008
1473
1844
**************************
1477
1848
**************************
1480
Nuclear Rep. energy (chkpt) = 6.023914703508185
1481
SCF energy (chkpt) = -38.921085714540645
1482
Reference energy (file100) = -38.921085714540638
1483
CCSD energy (file100) = -0.120239919997948
1484
Total CCSD energy (file100) = -39.041325634538588
1851
Nuclear Rep. energy (chkpt) = 6.023914703477264
1852
SCF energy (chkpt) = -38.921085714540219
1853
Reference energy (file100) = -38.921085714540240
1854
CCSD energy (CC_INFO) = -0.120239919998081
1855
Total CCSD energy (CC_INFO) = -39.041325634538318
1486
1857
Input parameters:
1487
1858
-----------------
1494
Trace of onepdm = 0.000000000000000
1867
Number of States = 1
1869
Ground? State EOM Energy R0
1870
Yes 0A1 0.0000000000 1.00000000
1496
1872
Energies re-computed from CC density:
1497
1873
-------------------------------------
1498
One-electron energy = 0.138720322537512
1499
IJKL energy = 0.027977476069804
1500
IJKA energy = -0.000036409243551
1501
IJAB energy = -0.227280327622623
1502
IBJA energy = -0.092256513215974
1503
CIAB energy = 0.000040544277245
1504
ABCD energy = 0.032594986544614
1505
Total two-electron energy = -0.258960243190485
1506
CCSD correlation energy = -0.120239920652973
1507
Total CCSD energy = -39.041325635193608
1874
One-electron energy = 0.138720318626492
1875
IJKL energy = 0.027977474561981
1876
IJKA energy = -0.000036409907001
1877
IJAB energy = -0.227280325573814
1878
IBJA energy = -0.092256507163237
1879
CIAB energy = 0.000040544082813
1880
ABCD energy = 0.032594984785847
1881
Total two-electron energy = -0.258960239213412
1882
CCSD correlation energy = -0.120239920586919
1883
Total CCSD energy = -39.041325635127158
1509
1885
Virial Theorem Data:
1510
1886
--------------------
1511
Kinetic energy (ref) = 38.825262279055224
1512
Kinetic energy (corr) = 0.105891554516121
1513
Kinetic energy (total) = 38.931153833571344
1514
-V/T (ref) = 2.002468069237928
1515
-V/T (corr) = 2.135500565152649
1516
-V/T (total) = 2.002829913581247
1887
Kinetic energy (ref) = 38.825262279161592
1888
Kinetic energy (corr) = 0.105891561743468
1889
Kinetic energy (total) = 38.931153840905061
1890
-V/T (ref) = 2.002468069235171
1891
-V/T (corr) = 2.135500487653329
1892
-V/T (total) = 2.002829913392330
1518
1894
Energies re-computed from Fock-adjusted CC density:
1519
1895
---------------------------------------------------
1520
One-electron energy = 0.083260162342385
1521
IJKL energy = -0.353150174289604
1522
IJKA energy = 0.013435074686789
1523
IJAB energy = -0.227280327622623
1524
IBJA energy = 0.330859813408601
1525
CIAB energy = 0.000040544277245
1526
ABCD energy = 0.032594986544614
1527
Total two-electron energy = -0.203500082994977
1528
CCSD correlation energy = -0.120239920652592
1529
Total CCSD energy = -39.041325635193232
1896
One-electron energy = 0.083260165778884
1897
IJKL energy = -0.353150163522458
1898
IJKA energy = 0.013435071863131
1899
IJAB energy = -0.227280325573814
1900
IBJA energy = 0.330859801999006
1901
CIAB energy = 0.000040544082813
1902
ABCD energy = 0.032594984785847
1903
Total two-electron energy = -0.203500086365475
1904
CCSD correlation energy = -0.120239920586591
1905
Total CCSD energy = -39.041325635126832
1531
1907
Energies re-computed from Mulliken density:
1532
1908
-------------------------------------------
1533
One-electron energy = 0.083260162342385
1534
IJKL energy = -0.353150174289604
1535
IJKA energy = 0.013435074686789
1536
IJAB energy = -0.220725948282597
1537
IBJA energy = 0.324305434068575
1538
CIAB energy = 0.000040544277245
1539
ABCD energy = 0.032594986544614
1540
Total two-electron energy = -0.203500082994977
1541
CCSD correlation energy = -0.120239920652592
1542
Total CCSD energy = -39.041325635193232
1909
One-electron energy = 0.083260165778884
1910
IJKL energy = -0.353150163522458
1911
IJKA energy = 0.013435071863131
1912
IJAB energy = -0.220725945741485
1913
IBJA energy = 0.324305422166677
1914
CIAB energy = 0.000040544082813
1915
ABCD energy = 0.032594984785847
1916
Total two-electron energy = -0.203500086365475
1917
CCSD correlation energy = -0.120239920586591
1918
Total CCSD energy = -39.041325635126832
1543
1919
******************************************************************************
1544
tstop called on boromir.chem
1545
Sat Aug 30 12:32:41 2003
1920
tstop called on augustus.chemistry.gatech.edu
1921
Wed Mar 12 18:28:00 2008
1547
user time = 0.40 seconds = 0.01 minutes
1548
system time = 0.26 seconds = 0.00 minutes
1923
user time = 0.10 seconds = 0.00 minutes
1924
system time = 0.09 seconds = 0.00 minutes
1549
1925
total time = 1 seconds = 0.02 minutes
1550
1926
******************************************************************************
1551
tstart called on boromir.chem
1552
Sat Aug 30 12:32:41 2003
1927
tstart called on augustus.chemistry.gatech.edu
1928
Wed Mar 12 18:28:00 2008
1930
**********************************************
1932
* A simple property program *
1933
* by a big TOOL fan *
1934
**********************************************
1937
TASKS to be performed :
1938
$One-particle density in MO basis in SQUARE form will be read from file73.
1939
$Only electric dipole moment will be computed.
1940
$Reference point for the electric multipole moments calculation is
1942
$Reference point for the electric angular momentum calculation is
1943
at (0.000000 0.000000 0.000000)
1944
$Electrostatic properties at the nuclei will be evaluated.
1946
Title : '3B1 CH2 cc-pVDZ/ROHF-CCSD Geometry Optimization'
1948
List of PARAMETERS :
1950
# of molecular orbitals = 24
1951
# of basis functions = 24
1952
# of atomic orbitals = 25
1955
# of unique shells = 12
1956
# of primitives = 31
1959
List of GRID PARAMETERS :
1960
GRID_ORIGIN = ( 0.00000 0.00000 0.00000 )
1961
GRID_STEP_X = ( 0.00000 0.00000 0.00000 )
1962
GRID_STEP_Y = ( 0.00000 0.00000 0.00000 )
1968
Densities available up to root 1
1969
** Analyzing density number 1 **
1970
--------------------------------------------------------------
1971
** Mulliken population analysis of one-particle density **
1972
--------------------------------------------------------------
1974
-Gross orbital populations :
1977
------ ---- --- -----------
2005
-Atomic bond populations :
2009
1 5.8157914 0.3632842 0.3632842
2010
2 0.3632842 0.8895559 -0.0288832
2011
3 0.3632842 -0.0288832 0.8895559
2014
-Gross atomic populations and net charges :
2016
Center Atomic Population Net Charge
2017
------ ----------------- ----------
2018
1 6.164787 -0.164787
2019
2 0.917607 +0.082393
2020
3 0.917607 +0.082393
2023
--------------------------------------------------------------
2024
*** Electric multipole moments ***
2025
--------------------------------------------------------------
2027
-Coordinates of the reference point (a.u.) :
2029
-------------------- -------------------- --------------------
2030
0.0000000000 0.0000000000 -0.0000000000
2032
-Electric dipole moment (expectation values) :
2034
mu(X) = 0.00000 D = 0.00000000e+00 C*m = 0.00000000 a.u.
2035
mu(Y) = 0.00000 D = 9.95337270e-45 C*m = 0.00000000 a.u.
2036
mu(Z) = 0.62317 D = 2.07866374e-30 C*m = 0.24517292 a.u.
2037
|mu| = 0.62317 D = 2.07866374e-30 C*m = 0.24517292 a.u.
2040
--------------------------------------------------------------
2041
*** Electronic angular momentum ***
2042
--------------------------------------------------------------
2044
-Coordinates of the reference point (a.u.) :
2046
-------------------- -------------------- --------------------
2047
0.0000000000 0.0000000000 0.0000000000
2049
-Electronic angular momentum (expectation values) :
2051
Lx = 0.00000000 a.u.
2052
Ly = 0.00000000 a.u.
2053
Lz = 0.00000000 a.u.
2056
--------------------------------------------------------------
2057
*** Electrostatic properties at atomic centers ***
2058
--------------------------------------------------------------
2060
-Coordinates of atomic centers (a.u.):
2062
--- ------ -------------------- -------------------- --------------------
2063
1 6 0.0000000000 0.0000000000 -0.1349440921
2064
2 1 0.0000000000 1.8619357511 0.8033780932
2065
3 1 0.0000000000 -1.8619357511 0.8033780932
2068
-Electrostatic potential and electric field (a.u.) :
2071
------ ------------ ------------ ------------ ------------
2072
1 -14.72163830 0.00000000 -0.00000000 0.00655310
2073
2 -1.06088411 0.00000000 0.01229909 0.00063591
2074
3 -1.06088411 0.00000000 -0.01229909 0.00063591
2077
-Electric field gradient (regular form) (a.u.):
2080
------ -------------------- -------------------- --------------------
2081
1 -506.22206293 -506.12999017 -506.41944942
2082
2 -1.32847354 -1.71950732 -1.43314538
2083
3 -1.32847354 -1.71950732 -1.43314538
2086
------ -------------------- -------------------- --------------------
2087
1 0.00000000 0.00000000 -0.00000000
2088
2 0.00000000 0.00000000 0.61836608
2089
3 0.00000000 0.00000000 -0.61836608
2092
-Electric field gradient (traceless tensor form) (a.u.):
2094
Center XX - RR/3 YY - RR/3 ZZ - RR/3
2095
------ -------------------- -------------------- --------------------
2096
1 0.03510458 0.12717734 -0.16228191
2097
2 0.16523521 -0.22579857 0.06056336
2098
3 0.16523521 -0.22579857 0.06056336
2101
------ -------------------- -------------------- --------------------
2102
1 0.00000000 0.00000000 -0.00000000
2103
2 0.00000000 0.00000000 0.61836608
2104
3 0.00000000 0.00000000 -0.61836608
2107
-Electron density (a.u.):
2110
------ --------------------
2116
--------------------------------------------------------------
2117
*** Miscellaneous properties ***
2118
--------------------------------------------------------------
2120
-Relativistic MVD one-electron corrections to the energy (a.u.):
2122
Mass-velocity (p^4) term : -0.075409097160011
2123
One-electron Darwin term : 0.060717144790547
2124
Total one-electron MVD terms : -0.014691952369464
2126
******************************************************************************
2127
tstop called on augustus.chemistry.gatech.edu
2128
Wed Mar 12 18:28:00 2008
2130
user time = 0.01 seconds = 0.00 minutes
2131
system time = 0.00 seconds = 0.00 minutes
2132
total time = 0 seconds = 0.00 minutes
2133
******************************************************************************
2134
tstart called on augustus.chemistry.gatech.edu
2135
Wed Mar 12 18:28:00 2008
1555
2138
**************************************************
1837
2425
iter total energy delta E delta P diiser
1838
2426
1 -38.9213243812 4.499352e+01 0.000000e+00 0.000000e+00
1839
2 -38.9214636032 1.392220e-04 3.569430e-04 4.175771e-03
1840
3 -38.9215049882 4.138498e-05 1.920305e-04 2.358523e-03
1841
4 -38.9215158386 1.085038e-05 9.295876e-05 1.238407e-03
1842
5 -38.9215188351 2.996497e-06 5.461907e-05 6.567345e-04
1843
6 -38.9215194990 6.638961e-07 2.753033e-05 4.139782e-04
1844
7 -38.9215197009 2.019318e-07 1.467630e-05 2.542533e-04
1845
8 -38.9215197897 8.877678e-08 8.729459e-06 1.526439e-04
1846
9 -38.9215198225 3.283133e-08 5.175826e-06 8.947257e-05
1847
10 -38.9215198313 8.821694e-09 2.909614e-06 5.178860e-05
1848
11 -38.9215198334 2.024940e-09 1.593251e-06 3.012625e-05
1849
12 -38.9215198340 6.661622e-10 9.039908e-07 1.764299e-05
1850
13 -38.9215198344 3.580567e-10 5.663703e-07 1.033480e-05
1851
14 -38.9215198345 1.530722e-10 3.592835e-07 5.980006e-06
1852
15 -38.9215198346 4.407497e-11 2.056166e-07 3.386385e-06
1853
16 -38.9215198346 1.008971e-11 1.116946e-07 1.888725e-06
1854
17 -38.9215198346 2.195577e-12 5.842824e-08 1.055156e-06
1855
18 -38.9215198346 9.663381e-13 3.349895e-08 5.962947e-07
1856
19 -38.9215198346 4.902745e-13 2.141029e-08 3.375467e-07
1857
20 -38.9215198346 1.563194e-13 1.194857e-08 1.867628e-07
1858
21 -38.9215198346 4.973799e-14 6.500488e-09 1.022889e-07
1859
22 -38.9215198346 0.000000e+00 3.474453e-09 5.676849e-08
1860
23 -38.9215198346 7.105427e-15 1.760739e-09 3.236334e-08
1861
24 -38.9215198346 0.000000e+00 1.028707e-09 1.907175e-08
1862
25 -38.9215198346 -7.105427e-15 6.754456e-10 1.134789e-08
1863
26 -38.9215198346 0.000000e+00 3.869159e-10 6.696121e-09
1864
27 -38.9215198346 1.421085e-14 2.151344e-10 3.921853e-09
1865
28 -38.9215198346 -1.421085e-14 1.205072e-10 2.309343e-09
1866
29 -38.9215198346 1.421085e-14 7.376630e-11 1.362899e-09
2427
2 -38.9214636032 1.392220e-04 4.974778e-04 4.175770e-03
2428
3 -38.9215061514 4.254825e-05 2.772988e-04 2.358523e-03
2429
4 -38.9215162642 1.011271e-05 1.235666e-04 1.213206e-03
2430
5 -38.9215188796 2.615479e-06 6.768432e-05 6.477403e-04
2431
6 -38.9215195084 6.287951e-07 3.656652e-05 4.087100e-04
2432
7 -38.9215197085 2.000291e-07 2.076639e-05 2.512100e-04
2433
8 -38.9215197931 8.464671e-08 1.256132e-05 1.503200e-04
2434
9 -38.9215198236 3.049820e-08 7.464916e-06 8.737433e-05
2435
10 -38.9215198317 8.113119e-09 4.169329e-06 4.958851e-05
2436
11 -38.9215198336 1.928314e-09 2.322352e-06 2.810231e-05
2437
12 -38.9215198342 5.370282e-10 1.332414e-06 1.609240e-05
2438
13 -38.9215198344 2.260947e-10 7.924220e-07 9.321269e-06
2439
14 -38.9215198345 1.002078e-10 4.776503e-07 5.400812e-06
2440
15 -38.9215198345 3.335288e-11 2.763560e-07 3.092399e-06
2441
16 -38.9215198345 8.562040e-12 1.516842e-07 1.750629e-06
2442
17 -38.9215198346 2.032152e-12 8.155099e-08 9.903385e-07
2443
18 -38.9215198346 7.247536e-13 4.548311e-08 5.656610e-07
2444
19 -38.9215198346 3.979039e-13 2.756966e-08 3.238921e-07
2445
20 -38.9215198346 1.278977e-13 1.638381e-08 1.823612e-07
2446
21 -38.9215198346 2.131628e-14 8.973542e-09 1.011153e-07
2447
22 -38.9215198346 0.000000e+00 4.812008e-09 5.657051e-08
2448
23 -38.9215198346 -2.131628e-14 2.638929e-09 3.248240e-08
2449
24 -38.9215198346 2.131628e-14 1.579890e-09 1.918166e-08
2450
25 -38.9215198346 -2.131628e-14 9.849128e-10 1.139677e-08
2451
26 -38.9215198346 2.842171e-14 5.731978e-10 6.686560e-09
2452
27 -38.9215198346 7.105427e-15 3.172539e-10 3.879443e-09
2453
28 -38.9215198346 7.105427e-15 1.758774e-10 2.246772e-09
2454
29 -38.9215198346 1.421085e-14 1.052197e-10 1.300218e-09
2455
30 -38.9215198346 -2.842171e-14 6.490092e-11 7.394460e-10
1868
2457
Correcting phases of orbitals.
1890
SCF total energy = -38.921519834587
1891
kinetic energy = 38.847855232120
1892
nuc. attr. energy = -102.591567214644
1893
elec. rep. energy = 24.822192147936
1894
potential energy = -77.769375066708
1895
virial theorem = 1.998107355448
2479
* SCF total energy = -38.921519834553
2480
kinetic energy = 38.847855227731
2481
nuc. attr. energy = -102.591567192214
2482
elec. rep. energy = 24.822192129930
2483
potential energy = -77.769375062284
2484
virial theorem = 1.998107355336
1896
2485
wavefunction norm = 1.000000000000
1897
2486
******************************************************************************
1898
tstop called on boromir.chem
1899
Sat Aug 30 12:32:44 2003
2487
tstop called on augustus.chemistry.gatech.edu
2488
Wed Mar 12 18:28:00 2008
1901
user time = 0.02 seconds = 0.00 minutes
1902
system time = 0.01 seconds = 0.00 minutes
2490
user time = 0.01 seconds = 0.00 minutes
2491
system time = 0.00 seconds = 0.00 minutes
1903
2492
total time = 0 seconds = 0.00 minutes
1904
2493
******************************************************************************
1905
tstart called on boromir.chem
1906
Sat Aug 30 12:32:44 2003
2494
tstart called on augustus.chemistry.gatech.edu
2495
Wed Mar 12 18:28:00 2008
1909
2498
**************************************************
1910
* TRANSQT: Program to transform integrals from *
2499
* TRANSQT2: Program to transform integrals from *
1911
2500
* the SO basis to the MO basis. *
1913
2502
* Daniel, David, & Justin *
1915
2503
**************************************************
1918
2507
-----------------
1920
Reference orbitals = ROHF
1924
Delete Restricted Docc = No
1926
Memory (Mbytes) = 256.0
1928
First Tmp File = 150
1930
Source TEI File = 33
1939
Frozen Core OEI file = 35
1940
Sorted TEI file = 72
1941
Delete TEI source file = Yes
1942
Add TPDM Ref Part = No
1943
Do Bare OEI tranform = Yes
1944
Do FZC OEI tranform = Yes
1949
Print Sorted TE Ints = No
1950
Print Sorted OE Ints = No
1952
Check C Orthonormality = No
1957
Chkpt File Parameters:
1959
Number of irreps = 4
1963
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
1964
----- ----- ----- ------ ------ ------ ------ ------
1970
Nuclear Repulsion Energy = 6.0721999819
1971
Total SCF Energy = -38.9215198346
1973
Reading one-electron integrals...done.
1975
Pre-sorting two-electron ints...
1978
Frozen core energy = 0.000000000000000
1979
Transforming two-electron ints...
1981
Sorting half-transformed integrals...
1982
Finished half-transform...
1983
Working on second half...
1985
Transformation finished.
1986
Two-electron integrals written to file72.
1988
Transforming one-electron integrals...
1989
One-electron integrals written to file 35.
1990
Frozen-core operator written to file 35.
1991
******************************************************************************
1992
tstop called on boromir.chem
1993
Sat Aug 30 12:32:46 2003
1995
user time = 0.22 seconds = 0.00 minutes
1996
system time = 1.32 seconds = 0.02 minutes
1997
total time = 2 seconds = 0.03 minutes
1998
******************************************************************************
1999
tstart called on boromir.chem
2000
Sat Aug 30 12:32:46 2003
2508
Wave function = CCSD
2512
Reference wfn = ROHF
2514
Delete TEI File = Yes
2515
Memory (Mbytes) = 256.0
2519
--------------------
2520
Number of irreps = 4
2523
Number of active MOs = 24
2525
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
2526
----- ----- ------ ------ ------ ------ ------
2532
Nuclear Rep. energy (chkpt) = 6.07219997185050
2533
SCF energy (chkpt) = -38.92151983455308
2535
Presorting SO-basis two-electron integrals.
2536
Sorting File: SO Ints (pq,rs) nbuckets = 1
2537
Frozen-core energy = 0.000000000000000
2538
Starting first half-transformation.
2539
Sorting half-transformed integrals.
2540
Starting second half-transformation.
2541
Two-electron integral transformation complete.
2542
******************************************************************************
2543
tstop called on augustus.chemistry.gatech.edu
2544
Wed Mar 12 18:28:01 2008
2546
user time = 0.01 seconds = 0.00 minutes
2547
system time = 0.01 seconds = 0.00 minutes
2548
total time = 1 seconds = 0.02 minutes
2549
******************************************************************************
2550
tstart called on augustus.chemistry.gatech.edu
2551
Wed Mar 12 18:28:01 2008
2003
2554
**************************
2035
Nuclear Rep. energy (chkpt) = 6.07219998185116
2036
SCF energy (chkpt) = -38.92151983458713
2038
Size of <ab|cd> integrals: 0.019 (MW) / 0.150 (MB)
2039
Size of <ia|bc> integrals: 0.005 (MW) / 0.041 (MB)
2040
Size of Tijab amplitudes: 0.002 (MW) / 0.012 (MB)
2042
One-electron energy = -63.74371198252364
2043
Two-electron (AA) energy = 10.60982731622761
2044
Two-electron (BB) energy = 3.36813216143889
2045
Two-electron (AB) energy = 11.76101242725211
2046
Two-electron energy = 18.74999216608536
2587
Nuclear Rep. energy (chkpt) = 6.07219997185050
2588
SCF energy (chkpt) = -38.92151983455308
2590
Size of irrep 0 of <ab|cd> integrals: 0.019 (MW) / 0.150 (MB)
2591
Size of irrep 1 of <ab|cd> integrals: 0.007 (MW) / 0.056 (MB)
2592
Size of irrep 2 of <ab|cd> integrals: 0.009 (MW) / 0.074 (MB)
2593
Size of irrep 3 of <ab|cd> integrals: 0.015 (MW) / 0.123 (MB)
2594
Total: 0.050 (MW) / 0.403 (MB)
2596
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.041 (MB)
2597
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.011 (MB)
2598
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.018 (MB)
2599
Size of irrep 3 of <ia|bc> integrals: 0.004 (MW) / 0.029 (MB)
2600
Total: 0.012 (MW) / 0.098 (MB)
2602
Size of irrep 0 of tIjAb amplitudes: 0.002 (MW) / 0.012 (MB)
2603
Size of irrep 1 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
2604
Size of irrep 2 of tIjAb amplitudes: 0.001 (MW) / 0.005 (MB)
2605
Size of irrep 3 of tIjAb amplitudes: 0.001 (MW) / 0.006 (MB)
2606
Total: 0.003 (MW) / 0.024 (MB)
2609
Sorting File: A <ij|kl> nbuckets = 1
2610
Sorting File: B <ab|cd> nbuckets = 1
2611
Sorting File: C <ia|jb> nbuckets = 1
2612
Sorting File: D <ij|ab> nbuckets = 1
2613
Sorting File: E <ai|jk> nbuckets = 1
2614
Sorting File: F <ia|bc> nbuckets = 1
2615
Sorting File: F <ai|bc> nbuckets = 1
2616
One-electron energy = -63.74371196448332
2617
Two-electron (AA) energy = 10.60982731199896
2618
Two-electron (BB) energy = 3.36813215910995
2619
Two-electron (AB) energy = 11.76101242252530
2620
Two-electron energy = 18.74999215807976
2047
2621
Frozen-core energy (transqt) = 0.00000000000000
2048
Reference energy = -38.92151983458712
2622
Reference energy = -38.92151983455307
2049
2623
******************************************************************************
2050
tstop called on boromir.chem
2051
Sat Aug 30 12:32:46 2003
2624
tstop called on augustus.chemistry.gatech.edu
2625
Wed Mar 12 18:28:01 2008
2053
user time = 0.04 seconds = 0.00 minutes
2054
system time = 0.04 seconds = 0.00 minutes
2627
user time = 0.02 seconds = 0.00 minutes
2628
system time = 0.02 seconds = 0.00 minutes
2055
2629
total time = 0 seconds = 0.00 minutes
2056
2630
******************************************************************************
2057
tstart called on boromir.chem
2058
Sat Aug 30 12:32:46 2003
2631
tstart called on augustus.chemistry.gatech.edu
2632
Wed Mar 12 18:28:01 2008
2060
2634
**************************
2076
2650
Convergence = 1.0e-07
2080
2653
AO Basis = NONE
2081
2655
Cache Level = 2
2082
2656
Cache Type = LOW
2083
2657
Print Level = 0
2084
2659
# Amps to Print = 10
2085
2660
Print MP2 Amps? = No
2086
2661
Analyze T2 Amps = No
2662
Print Pair Ener = No
2088
2665
Using old T1 amplitudes.
2089
2666
Using old T2 amplitudes.
2090
Solving CCSD Equations
2091
----------------------
2667
Solving CC Amplitude Equations
2668
------------------------------
2092
2669
Iter Energy RMS T1Diag D1Diag New D1Diag
2093
2670
---- --------------------- --------- ---------- ---------- ----------
2094
0 -0.120369106410345 0.000e+00 0.007361 0.009409 0.013306
2095
1 -0.120380339856568 1.012e-02 0.007211 0.009395 0.013287
2096
2 -0.120339779677703 2.650e-03 0.007360 0.009709 0.013730
2097
3 -0.120333573486033 7.470e-04 0.007454 0.009930 0.014043
2098
4 -0.120334341530766 2.962e-04 0.007525 0.010086 0.014264
2099
5 -0.120337240122576 9.935e-05 0.007556 0.010158 0.014366
2100
6 -0.120338337296460 2.495e-05 0.007562 0.010174 0.014388
2101
7 -0.120338604753054 6.110e-06 0.007563 0.010177 0.014392
2102
8 -0.120338690622222 1.951e-06 0.007563 0.010177 0.014392
2103
9 -0.120338709679188 7.165e-07 0.007563 0.010177 0.014392
2104
10 -0.120338710583195 2.316e-07 0.007563 0.010177 0.014392
2105
11 -0.120338710542507 6.222e-08 0.007563 0.010177 0.014392
2671
0 -0.120369106401318 0.000e+00 0.007361 0.009409 0.013306
2672
1 -0.120380339859930 1.012e-02 0.007211 0.009395 0.013287
2673
2 -0.120339779695107 2.650e-03 0.007360 0.009709 0.013730
2674
3 -0.120333573507437 7.470e-04 0.007454 0.009930 0.014043
2675
4 -0.120334341553620 2.962e-04 0.007525 0.010086 0.014264
2676
5 -0.120337240145565 9.935e-05 0.007556 0.010158 0.014366
2677
6 -0.120338337319330 2.495e-05 0.007562 0.010174 0.014388
2678
7 -0.120338604775885 6.110e-06 0.007563 0.010177 0.014392
2679
8 -0.120338690645039 1.951e-06 0.007563 0.010177 0.014392
2680
9 -0.120338709702003 7.165e-07 0.007563 0.010177 0.014392
2681
10 -0.120338710606009 2.316e-07 0.007563 0.010177 0.014392
2682
11 -0.120338710565321 6.222e-08 0.007563 0.010177 0.014392
2107
2684
Iterations converged.
2110
2687
Largest TIA Amplitudes:
2114
2691
4 17 0.0145127636
2122
2699
Largest Tia Amplitudes:
2127
2704
4 17 -0.0094948844
2134
2711
Largest TIJAB Amplitudes:
2135
3 2 11 2 0.0352776600
2136
3 2 12 4 0.0233108136
2137
4 3 9 1 0.0231925395
2138
4 3 17 11 0.0205474628
2139
4 3 15 11 -0.0202313361
2712
3 2 11 2 0.0352776599
2713
3 2 12 4 -0.0233108136
2714
4 3 9 1 -0.0231925394
2715
4 3 17 11 -0.0205474628
2716
4 3 15 11 -0.0202313362
2140
2717
4 2 17 1 0.0165225231
2141
3 1 11 0 -0.0158508394
2142
4 2 15 1 -0.0157653247
2718
3 1 11 0 -0.0158508395
2719
4 2 15 1 0.0157653248
2143
2720
3 1 11 3 0.0152677653
2144
2721
4 2 16 2 -0.0144417734
2146
2723
Largest Tijab Amplitudes:
2147
4 1 14 9 -0.0109433739
2148
4 1 16 8 -0.0079509865
2724
4 1 14 9 0.0109433739
2725
4 1 16 8 0.0079509866
2149
2726
4 1 15 0 -0.0074877135
2150
2727
4 1 17 8 0.0062538935
2151
2728
4 1 15 3 0.0061596689
2152
2729
4 1 16 0 0.0061215323
2153
4 1 17 3 -0.0059699112
2154
4 1 15 8 -0.0051962566
2155
4 1 18 8 0.0041832960
2156
4 1 17 0 0.0041595536
2730
4 1 17 3 0.0059699112
2731
4 1 15 8 0.0051962567
2732
4 1 18 8 -0.0041832959
2733
4 1 17 0 -0.0041595536
2158
2735
Largest TIjAb Amplitudes:
2159
4 4 1 1 -0.0348837502
2736
4 4 1 1 -0.0348837500
2160
2737
4 4 17 17 -0.0346401908
2161
3 1 1 14 -0.0320587872
2162
3 1 0 14 0.0310495586
2163
3 1 12 8 0.0280039198
2164
2 1 4 8 -0.0276823302
2165
4 4 15 15 -0.0267293871
2738
3 1 1 14 -0.0320587871
2739
3 1 0 14 -0.0310495586
2740
3 1 12 8 0.0280039197
2741
2 1 4 8 0.0276823301
2742
4 4 15 15 -0.0267293873
2166
2743
2 1 12 14 0.0265180652
2167
4 1 9 14 0.0261220562
2744
4 1 9 14 -0.0261220562
2168
2745
3 1 11 0 -0.0260852085
2170
SCF energy (chkpt) = -38.921519834587130
2171
Reference energy (file100) = -38.921519834587116
2172
CCSD correlation energy = -0.120338710542507
2173
Total CCSD energy = -39.041858545129621
2175
******************************************************************************
2176
tstop called on boromir.chem
2177
Sat Aug 30 12:32:48 2003
2179
user time = 1.07 seconds = 0.02 minutes
2180
system time = 0.88 seconds = 0.01 minutes
2181
total time = 2 seconds = 0.03 minutes
2182
******************************************************************************
2183
tstart called on boromir.chem
2184
Sat Aug 30 12:32:48 2003
2187
**************************
2191
**************************
2193
******************************************************************************
2194
tstop called on boromir.chem
2195
Sat Aug 30 12:32:48 2003
2197
user time = 0.22 seconds = 0.00 minutes
2747
SCF energy (chkpt) = -38.921519834553081
2748
Reference energy (file100) = -38.921519834553067
2749
CCSD correlation energy = -0.120338710565321
2750
* CCSD total energy = -39.041858545118387
2752
******************************************************************************
2753
tstop called on augustus.chemistry.gatech.edu
2754
Wed Mar 12 18:28:02 2008
2756
user time = 0.36 seconds = 0.01 minutes
2198
2757
system time = 0.16 seconds = 0.00 minutes
2758
total time = 1 seconds = 0.02 minutes
2759
******************************************************************************
2760
tstart called on augustus.chemistry.gatech.edu
2761
Wed Mar 12 18:28:02 2008
2764
**************************
2768
**************************
2770
******************************************************************************
2771
tstop called on augustus.chemistry.gatech.edu
2772
Wed Mar 12 18:28:02 2008
2774
user time = 0.06 seconds = 0.00 minutes
2775
system time = 0.08 seconds = 0.00 minutes
2199
2776
total time = 0 seconds = 0.00 minutes
2200
2777
******************************************************************************
2201
tstart called on boromir.chem
2202
Sat Aug 30 12:32:48 2003
2778
tstart called on augustus.chemistry.gatech.edu
2779
Wed Mar 12 18:28:02 2008
2205
2782
**************************
2207
2784
**************************
2210
Nuclear Rep. energy (chkpt) = 6.072199981851162
2787
Nuclear Rep. energy (chkpt) = 6.072199971850496
2211
2788
Reference (chkpt) = 1
2212
SCF energy (chkpt) = -38.921519834587130
2213
Reference energy (CC_INFO) = -38.921519834587116
2214
CCSD energy (CC_INFO) = -0.120338710542507
2215
Total CCSD energy (CC_INFO) = -39.041858545129621
2789
SCF energy (chkpt) = -38.921519834553081
2790
Reference energy (CC_INFO) = -38.921519834553067
2791
CCSD energy (CC_INFO) = -0.120338710565321
2792
Total CCSD energy (CC_INFO) = -39.041858545118387
2217
2794
Input parameters:
2218
2795
-----------------
2220
Convergence = 1.0e-07
2224
Excited State Computation = No
2225
States sought per irrep = A1 0, A2 0, B1 1, B2 0,
2226
Ls sought per irrep = A1 1, A2 0, B1 0, B2 0, Local CC = No
2228
Symmetry of excited state: B1
2229
Symmetry of right eigenvector: A1
2797
Convergence = 1.0e-07
2805
Paramaters for left-handed eigenvectors:
2806
Irr Root Ground-State? EOM energy R0
2807
1 0 0 Yes 0.0000000000 1.0000000000
2808
Labels for eigenvector 1:
2809
LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
2810
Symmetry of left-hand state: B1
2811
Symmetry of left-hand eigenvector: A1
2812
Using old L1 amplitudes.
2813
Using old L2 amplitudes.
2231
2815
Solving Lambda Equations
2232
2816
------------------------
2233
2817
Iter PseudoEnergy or Norm RMS
2234
2818
---- --------------------- --------
2235
0 -0.116512751530678 0.000e+00
2236
1 -0.114102024946978 5.844e-03
2237
2 -0.113561177012077 1.654e-03
2238
3 -0.113498647150738 5.855e-04
2239
4 -0.113502216778644 1.721e-04
2240
5 -0.113500656940140 5.793e-05
2241
6 -0.113499529210945 1.844e-05
2242
7 -0.113499282675352 6.255e-06
2243
8 -0.113499257200457 1.957e-06
2244
9 -0.113499256679356 5.938e-07
2245
10 -0.113499258685030 1.663e-07
2246
11 -0.113499258955042 4.587e-08
2819
0 -0.113641251153396 0.000e+00
2820
1 -0.113579171866976 9.526e-03
2821
2 -0.113515129284079 2.663e-03
2822
3 -0.113498624108410 7.194e-04
2823
4 -0.113496409081063 2.725e-04
2824
5 -0.113498220502294 9.293e-05
2825
6 -0.113498979406682 2.386e-05
2826
7 -0.113499167119112 5.935e-06
2827
8 -0.113499232596599 1.859e-06
2828
9 -0.113499251935219 6.818e-07
2829
10 -0.113499256671604 2.141e-07
2830
11 -0.113499257511170 6.112e-08
2832
Largest LIA Amplitudes:
2844
Largest Lia Amplitudes:
2856
Largest LIJAB Amplitudes:
2857
3 2 11 2 0.0347428999
2858
3 2 12 4 -0.0228348588
2859
4 3 9 1 -0.0225251163
2860
4 3 17 11 -0.0201043847
2861
4 3 15 11 -0.0196161136
2862
4 2 17 1 0.0162770938
2863
4 2 15 1 0.0155397466
2864
3 1 11 0 -0.0153694075
2865
3 1 11 3 0.0151653087
2866
4 2 16 2 -0.0141064418
2868
Largest Lijab Amplitudes:
2869
4 1 14 9 0.0104155803
2870
4 1 16 8 0.0075801348
2871
4 1 15 0 -0.0068810121
2872
4 1 17 8 0.0061160816
2873
4 1 16 0 0.0060186704
2874
4 1 15 3 0.0058182741
2875
4 1 17 3 0.0056209779
2876
4 1 15 8 0.0051604204
2877
4 1 18 8 -0.0039349676
2878
4 1 17 0 -0.0037224972
2880
Largest LIjAb Amplitudes:
2881
4 4 17 17 -0.0339280280
2882
4 4 1 1 -0.0336975510
2883
3 1 1 14 -0.0306441307
2884
3 1 0 14 -0.0296052644
2885
3 1 12 8 0.0271553046
2886
2 1 4 8 0.0267860305
2887
4 4 15 15 -0.0262846919
2888
3 1 11 0 -0.0256358335
2889
2 1 12 14 0.0256080403
2890
4 1 9 14 -0.0252125733
2248
2892
Iterations converged.
2250
Overlap <L|e^T> = 0.94625972626
2251
Overlap <L|e^T> = 0.94625972626
2894
Overlap <L|e^T> = 0.94625972705
2252
2895
******************************************************************************
2253
tstop called on boromir.chem
2254
Sat Aug 30 12:32:51 2003
2896
tstop called on augustus.chemistry.gatech.edu
2897
Wed Mar 12 18:28:02 2008
2256
user time = 0.80 seconds = 0.01 minutes
2257
system time = 0.54 seconds = 0.01 minutes
2258
total time = 3 seconds = 0.05 minutes
2899
user time = 0.18 seconds = 0.00 minutes
2900
system time = 0.10 seconds = 0.00 minutes
2901
total time = 0 seconds = 0.00 minutes
2259
2902
******************************************************************************
2260
tstart called on boromir.chem
2261
Sat Aug 30 12:32:51 2003
2903
tstart called on augustus.chemistry.gatech.edu
2904
Wed Mar 12 18:28:02 2008
2264
2907
**************************
2268
2911
**************************
2271
Nuclear Rep. energy (chkpt) = 6.072199981851162
2272
SCF energy (chkpt) = -38.921519834587130
2273
Reference energy (file100) = -38.921519834587116
2274
CCSD energy (file100) = -0.120338710542507
2275
Total CCSD energy (file100) = -39.041858545129621
2914
Nuclear Rep. energy (chkpt) = 6.072199971850496
2915
SCF energy (chkpt) = -38.921519834553081
2916
Reference energy (file100) = -38.921519834553067
2917
CCSD energy (CC_INFO) = -0.120338710565321
2918
Total CCSD energy (CC_INFO) = -39.041858545118387
2277
2920
Input parameters:
2278
2921
-----------------
2285
Trace of onepdm = -0.000000000000000
2930
Number of States = 1
2932
Ground? State EOM Energy R0
2933
Yes 0A1 0.0000000000 1.00000000
2287
2935
Energies re-computed from CC density:
2288
2936
-------------------------------------
2289
One-electron energy = 0.138320790395081
2290
IJKL energy = 0.027841722548250
2291
IJKA energy = -0.000009137267671
2292
IJAB energy = -0.227065325870740
2293
IBJA energy = -0.091901463779580
2294
CIAB energy = 0.000143082880096
2295
ABCD energy = 0.032331619927395
2296
Total two-electron energy = -0.258659501562250
2297
CCSD correlation energy = -0.120338711167169
2298
Total CCSD energy = -39.041858545754287
2937
One-electron energy = 0.138320786978713
2938
IJKL energy = 0.027841721415829
2939
IJKA energy = -0.000009137715925
2940
IJAB energy = -0.227065324495786
2941
IBJA energy = -0.091901458879524
2942
CIAB energy = 0.000143082904037
2943
ABCD energy = 0.032331618658984
2944
Total two-electron energy = -0.258659498112384
2945
CCSD correlation energy = -0.120338711133671
2946
Total CCSD energy = -39.041858545686736
2300
2948
Virial Theorem Data:
2301
2949
--------------------
2302
Kinetic energy (ref) = 38.847855232120523
2303
Kinetic energy (corr) = 0.103986105516245
2304
Kinetic energy (total) = 38.951841337636765
2305
-V/T (ref) = 2.001896233447804
2306
-V/T (corr) = 2.157257596532524
2307
-V/T (total) = 2.002310987219130
2950
Kinetic energy (ref) = 38.847855227730726
2951
Kinetic energy (corr) = 0.103986112128700
2952
Kinetic energy (total) = 38.951841339859428
2953
-V/T (ref) = 2.001896233560141
2954
-V/T (corr) = 2.157257523162150
2955
-V/T (total) = 2.002310987161648
2309
2957
Energies re-computed from Fock-adjusted CC density:
2310
2958
---------------------------------------------------
2311
One-electron energy = 0.084445065162389
2312
IJKL energy = -0.352842691719891
2313
IJKA energy = 0.012884739802865
2314
IJAB energy = -0.227065325870740
2315
IBJA energy = 0.329764798650340
2316
CIAB energy = 0.000143082880096
2317
ABCD energy = 0.032331619927395
2318
Total two-electron energy = -0.204783776329935
2319
CCSD correlation energy = -0.120338711167545
2320
Total CCSD energy = -39.041858545754664
2959
One-electron energy = 0.084445068182082
2960
IJKL energy = -0.352842680991412
2961
IJKA energy = 0.012884736626717
2962
IJAB energy = -0.227065324495786
2963
IBJA energy = 0.329764787981720
2964
CIAB energy = 0.000143082904037
2965
ABCD energy = 0.032331618658984
2966
Total two-electron energy = -0.204783779315739
2967
CCSD correlation energy = -0.120338711133656
2968
Total CCSD energy = -39.041858545686722
2322
2970
Energies re-computed from Mulliken density:
2323
2971
-------------------------------------------
2324
One-electron energy = 0.084445065162389
2325
IJKL energy = -0.352842691719891
2326
IJKA energy = 0.012884739802865
2327
IJAB energy = -0.220584748852842
2328
IBJA energy = 0.323284221632442
2329
CIAB energy = 0.000143082880096
2330
ABCD energy = 0.032331619927395
2331
Total two-electron energy = -0.204783776329935
2332
CCSD correlation energy = -0.120338711167545
2333
Total CCSD energy = -39.041858545754664
2334
******************************************************************************
2335
tstop called on boromir.chem
2336
Sat Aug 30 12:32:52 2003
2338
user time = 0.39 seconds = 0.01 minutes
2339
system time = 0.26 seconds = 0.00 minutes
2340
total time = 1 seconds = 0.02 minutes
2341
******************************************************************************
2342
tstart called on boromir.chem
2343
Sat Aug 30 12:32:52 2003
2972
One-electron energy = 0.084445068182082
2973
IJKL energy = -0.352842680991412
2974
IJKA energy = 0.012884736626717
2975
IJAB energy = -0.220584746977173
2976
IBJA energy = 0.323284210463107
2977
CIAB energy = 0.000143082904037
2978
ABCD energy = 0.032331618658985
2979
Total two-electron energy = -0.204783779315739
2980
CCSD correlation energy = -0.120338711133656
2981
Total CCSD energy = -39.041858545686722
2982
******************************************************************************
2983
tstop called on augustus.chemistry.gatech.edu
2984
Wed Mar 12 18:28:02 2008
2986
user time = 0.10 seconds = 0.00 minutes
2987
system time = 0.10 seconds = 0.00 minutes
2988
total time = 0 seconds = 0.00 minutes
2989
******************************************************************************
2990
tstart called on augustus.chemistry.gatech.edu
2991
Wed Mar 12 18:28:02 2008
2993
**********************************************
2995
* A simple property program *
2996
* by a big TOOL fan *
2997
**********************************************
3000
TASKS to be performed :
3001
$One-particle density in MO basis in SQUARE form will be read from file73.
3002
$Only electric dipole moment will be computed.
3003
$Reference point for the electric multipole moments calculation is
3005
$Reference point for the electric angular momentum calculation is
3006
at (0.000000 0.000000 0.000000)
3007
$Electrostatic properties at the nuclei will be evaluated.
3009
Title : '3B1 CH2 cc-pVDZ/ROHF-CCSD Geometry Optimization'
3011
List of PARAMETERS :
3013
# of molecular orbitals = 24
3014
# of basis functions = 24
3015
# of atomic orbitals = 25
3018
# of unique shells = 12
3019
# of primitives = 31
3022
List of GRID PARAMETERS :
3023
GRID_ORIGIN = ( 0.00000 0.00000 0.00000 )
3024
GRID_STEP_X = ( 0.00000 0.00000 0.00000 )
3025
GRID_STEP_Y = ( 0.00000 0.00000 0.00000 )
3031
Densities available up to root 1
3032
** Analyzing density number 1 **
3033
--------------------------------------------------------------
3034
** Mulliken population analysis of one-particle density **
3035
--------------------------------------------------------------
3037
-Gross orbital populations :
3040
------ ---- --- -----------
3068
-Atomic bond populations :
3072
1 5.8144840 0.3653078 0.3653078
3073
2 0.3653078 0.8912962 -0.0275545
3074
3 0.3653078 -0.0275545 0.8912962
3077
-Gross atomic populations and net charges :
3079
Center Atomic Population Net Charge
3080
------ ----------------- ----------
3081
1 6.165211 -0.165211
3082
2 0.917395 +0.082605
3083
3 0.917395 +0.082605
3086
--------------------------------------------------------------
3087
*** Electric multipole moments ***
3088
--------------------------------------------------------------
3090
-Coordinates of the reference point (a.u.) :
3092
-------------------- -------------------- --------------------
3093
0.0000000000 0.0000000000 0.0000000000
3095
-Electric dipole moment (expectation values) :
3097
mu(X) = 0.00000 D = 0.00000000e+00 C*m = 0.00000000 a.u.
3098
mu(Y) = 0.00000 D = 1.32772918e-44 C*m = 0.00000000 a.u.
3099
mu(Z) = 0.60047 D = 2.00296335e-30 C*m = 0.23624425 a.u.
3100
|mu| = 0.60047 D = 2.00296335e-30 C*m = 0.23624425 a.u.
3103
--------------------------------------------------------------
3104
*** Electronic angular momentum ***
3105
--------------------------------------------------------------
3107
-Coordinates of the reference point (a.u.) :
3109
-------------------- -------------------- --------------------
3110
0.0000000000 0.0000000000 -0.0000000000
3112
-Electronic angular momentum (expectation values) :
3114
Lx = 0.00000000 a.u.
3115
Ly = 0.00000000 a.u.
3116
Lz = 0.00000000 a.u.
3119
--------------------------------------------------------------
3120
*** Electrostatic properties at atomic centers ***
3121
--------------------------------------------------------------
3123
-Coordinates of atomic centers (a.u.):
3125
--- ------ -------------------- -------------------- --------------------
3126
1 6 0.0000000000 0.0000000000 -0.1232048793
3127
2 1 0.0000000000 1.8807793569 0.7334896955
3128
3 1 0.0000000000 -1.8807793569 0.7334896955
3131
-Electrostatic potential and electric field (a.u.) :
3134
------ ------------ ------------ ------------ ------------
3135
1 -14.72486324 0.00000000 -0.00000000 0.00401978
3136
2 -1.05912640 0.00000000 0.01639009 0.00568052
3137
3 -1.05912640 0.00000000 -0.01639009 0.00568052
3140
-Electric field gradient (regular form) (a.u.):
3143
------ -------------------- -------------------- --------------------
3144
1 -506.27620112 -506.17452635 -506.45216061
3145
2 -1.33049982 -1.75512128 -1.42711949
3146
3 -1.33049982 -1.75512128 -1.42711949
3149
------ -------------------- -------------------- --------------------
3150
1 0.00000000 0.00000000 0.00000000
3151
2 0.00000000 0.00000000 0.58957023
3152
3 0.00000000 0.00000000 -0.58957023
3155
-Electric field gradient (traceless tensor form) (a.u.):
3157
Center XX - RR/3 YY - RR/3 ZZ - RR/3
3158
------ -------------------- -------------------- --------------------
3159
1 0.02476157 0.12643634 -0.15119792
3160
2 0.17374704 -0.25087442 0.07712737
3161
3 0.17374704 -0.25087442 0.07712737
3164
------ -------------------- -------------------- --------------------
3165
1 0.00000000 0.00000000 0.00000000
3166
2 0.00000000 0.00000000 0.58957023
3167
3 0.00000000 0.00000000 -0.58957023
3170
-Electron density (a.u.):
3173
------ --------------------
3179
--------------------------------------------------------------
3180
*** Miscellaneous properties ***
3181
--------------------------------------------------------------
3183
-Relativistic MVD one-electron corrections to the energy (a.u.):
3185
Mass-velocity (p^4) term : -0.075420149613908
3186
One-electron Darwin term : 0.060722813012440
3187
Total one-electron MVD terms : -0.014697336601468
3189
******************************************************************************
3190
tstop called on augustus.chemistry.gatech.edu
3191
Wed Mar 12 18:28:02 2008
3193
user time = 0.01 seconds = 0.00 minutes
3194
system time = 0.00 seconds = 0.00 minutes
3195
total time = 0 seconds = 0.00 minutes
3196
******************************************************************************
3197
tstart called on augustus.chemistry.gatech.edu
3198
Wed Mar 12 18:28:02 2008
2346
3201
**************************************************
2625
3485
wrote 0 integrals to file92
2627
3487
iter total energy delta E delta P diiser
2628
1 -38.9213985388 4.499168e+01 0.000000e+00 0.000000e+00
2629
2 -38.9214053874 6.848611e-06 7.375364e-05 7.411344e-04
2630
3 -38.9214073200 1.932580e-06 3.872459e-05 3.608611e-04
2631
4 -38.9214078179 4.979220e-07 1.929818e-05 1.653062e-04
2632
5 -38.9214079250 1.070340e-07 1.019033e-05 8.630932e-05
2633
6 -38.9214079406 1.566269e-08 4.689647e-06 5.559938e-05
2634
7 -38.9214079446 4.024315e-09 2.361120e-06 3.479055e-05
2635
8 -38.9214079468 2.136581e-09 1.299274e-06 2.113526e-05
2636
9 -38.9214079476 8.463914e-10 7.529155e-07 1.261795e-05
2637
10 -38.9214079479 2.390976e-10 4.423251e-07 7.544029e-06
2638
11 -38.9214079479 5.107381e-11 2.455171e-07 4.520748e-06
2639
12 -38.9214079479 1.707434e-11 1.388570e-07 2.722951e-06
2640
13 -38.9214079479 9.876544e-12 8.848077e-08 1.639692e-06
2641
14 -38.9214079479 4.213518e-12 5.761143e-08 9.696217e-07
2642
15 -38.9214079479 1.207923e-12 3.331736e-08 5.595488e-07
2643
16 -38.9214079479 3.268497e-13 1.906694e-08 3.188786e-07
2644
17 -38.9214079479 7.105427e-14 1.089695e-08 1.823671e-07
2645
18 -38.9214079479 2.842171e-14 6.270253e-09 1.042220e-07
2646
19 -38.9214079479 1.421085e-14 3.713087e-09 5.853623e-08
2647
20 -38.9214079479 7.105427e-15 2.195304e-09 3.247344e-08
2648
21 -38.9214079479 -7.105427e-15 1.226395e-09 1.812539e-08
2649
22 -38.9214079479 7.105427e-15 6.497958e-10 1.038536e-08
2650
23 -38.9214079479 0.000000e+00 3.461135e-10 6.149264e-09
2651
24 -38.9214079479 -7.105427e-15 2.030237e-10 3.713325e-09
2652
25 -38.9214079479 0.000000e+00 1.249388e-10 2.233133e-09
2653
26 -38.9214079479 7.105427e-15 7.493652e-11 1.319390e-09
3488
1 -38.9213985389 4.499168e+01 0.000000e+00 0.000000e+00
3489
2 -38.9214053875 6.848605e-06 1.056793e-04 7.411341e-04
3490
3 -38.9214073844 1.996944e-06 5.721652e-05 3.608609e-04
3491
4 -38.9214078331 4.486569e-07 2.469798e-05 1.623252e-04
3492
5 -38.9214079245 9.138332e-08 1.185454e-05 8.502725e-05
3493
6 -38.9214079410 1.654705e-08 5.755740e-06 5.531593e-05
3494
7 -38.9214079454 4.397783e-09 3.157673e-06 3.519651e-05
3495
8 -38.9214079471 1.712010e-09 1.837846e-06 2.172949e-05
3496
9 -38.9214079477 6.304504e-10 1.074256e-06 1.293077e-05
3497
10 -38.9214079479 1.857714e-10 6.201949e-07 7.486327e-06
3498
11 -38.9214079480 4.808243e-11 3.567814e-07 4.278770e-06
3499
12 -38.9214079480 1.326583e-11 2.058772e-07 2.443770e-06
3500
13 -38.9214079480 4.909850e-12 1.193824e-07 1.402916e-06
3501
14 -38.9214079480 2.046363e-12 7.041993e-08 8.066792e-07
3502
15 -38.9214079480 7.105427e-13 4.133730e-08 4.608277e-07
3503
16 -38.9214079480 1.918465e-13 2.336190e-08 2.607450e-07
3504
17 -38.9214079480 4.263256e-14 1.281885e-08 1.467537e-07
3505
18 -38.9214079480 3.552714e-14 7.058339e-09 8.279202e-08
3506
19 -38.9214079480 -7.105427e-15 4.117079e-09 4.675276e-08
3507
20 -38.9214079480 0.000000e+00 2.439107e-09 2.613651e-08
3508
21 -38.9214079480 -2.131628e-14 1.362050e-09 1.449270e-08
3509
22 -38.9214079480 7.105427e-15 7.369063e-10 8.141510e-09
3510
23 -38.9214079480 2.131628e-14 3.991995e-10 4.706130e-09
3511
24 -38.9214079480 -2.131628e-14 2.299735e-10 2.799032e-09
3512
25 -38.9214079480 7.105427e-15 1.415503e-10 1.679749e-09
3513
26 -38.9214079480 1.421085e-14 8.537614e-11 9.947125e-10
2655
3515
Correcting phases of orbitals.
2677
SCF total energy = -38.921407947943
2678
kinetic energy = 38.846422103309
2679
nuc. attr. energy = -102.587395014530
2680
elec. rep. energy = 24.819564963278
2681
potential energy = -77.767830051252
2682
virial theorem = 1.998073403595
3537
* SCF total energy = -38.921407947995
3538
kinetic energy = 38.846422099636
3539
nuc. attr. energy = -102.587394995140
3540
elec. rep. energy = 24.819564947509
3541
potential energy = -77.767830047630
3542
virial theorem = 1.998073403499
2683
3543
wavefunction norm = 1.000000000000
2684
3544
******************************************************************************
2685
tstop called on boromir.chem
2686
Sat Aug 30 12:32:54 2003
3545
tstop called on augustus.chemistry.gatech.edu
3546
Wed Mar 12 18:28:03 2008
2688
user time = 0.02 seconds = 0.00 minutes
2689
system time = 0.01 seconds = 0.00 minutes
3548
user time = 0.01 seconds = 0.00 minutes
3549
system time = 0.00 seconds = 0.00 minutes
2690
3550
total time = 0 seconds = 0.00 minutes
2691
3551
******************************************************************************
2692
tstart called on boromir.chem
2693
Sat Aug 30 12:32:54 2003
3552
tstart called on augustus.chemistry.gatech.edu
3553
Wed Mar 12 18:28:03 2008
2696
3556
**************************************************
2697
* TRANSQT: Program to transform integrals from *
3557
* TRANSQT2: Program to transform integrals from *
2698
3558
* the SO basis to the MO basis. *
2700
3560
* Daniel, David, & Justin *
2702
3561
**************************************************
2705
3565
-----------------
2707
Reference orbitals = ROHF
2711
Delete Restricted Docc = No
2713
Memory (Mbytes) = 256.0
2715
First Tmp File = 150
2717
Source TEI File = 33
2726
Frozen Core OEI file = 35
2727
Sorted TEI file = 72
2728
Delete TEI source file = Yes
2729
Add TPDM Ref Part = No
2730
Do Bare OEI tranform = Yes
2731
Do FZC OEI tranform = Yes
2736
Print Sorted TE Ints = No
2737
Print Sorted OE Ints = No
2739
Check C Orthonormality = No
2744
Chkpt File Parameters:
2746
Number of irreps = 4
2750
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
2751
----- ----- ----- ------ ------ ------ ------ ------
2757
Nuclear Repulsion Energy = 6.0702788761
2758
Total SCF Energy = -38.9214079479
2760
Reading one-electron integrals...done.
2762
Pre-sorting two-electron ints...
2765
Frozen core energy = 0.000000000000000
2766
Transforming two-electron ints...
2768
Sorting half-transformed integrals...
2769
Finished half-transform...
2770
Working on second half...
2772
Transformation finished.
2773
Two-electron integrals written to file72.
2775
Transforming one-electron integrals...
2776
One-electron integrals written to file 35.
2777
Frozen-core operator written to file 35.
2778
******************************************************************************
2779
tstop called on boromir.chem
2780
Sat Aug 30 12:32:56 2003
2782
user time = 0.16 seconds = 0.00 minutes
2783
system time = 1.39 seconds = 0.02 minutes
2784
total time = 2 seconds = 0.03 minutes
2785
******************************************************************************
2786
tstart called on boromir.chem
2787
Sat Aug 30 12:32:56 2003
3566
Wave function = CCSD
3570
Reference wfn = ROHF
3572
Delete TEI File = Yes
3573
Memory (Mbytes) = 256.0
3577
--------------------
3578
Number of irreps = 4
3581
Number of active MOs = 24
3583
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
3584
----- ----- ------ ------ ------ ------ ------
3590
Nuclear Rep. energy (chkpt) = 6.07027886780404
3591
SCF energy (chkpt) = -38.92140794799462
3593
Presorting SO-basis two-electron integrals.
3594
Sorting File: SO Ints (pq,rs) nbuckets = 1
3595
Frozen-core energy = 0.000000000000000
3596
Starting first half-transformation.
3597
Sorting half-transformed integrals.
3598
Starting second half-transformation.
3599
Two-electron integral transformation complete.
3600
******************************************************************************
3601
tstop called on augustus.chemistry.gatech.edu
3602
Wed Mar 12 18:28:03 2008
3604
user time = 0.02 seconds = 0.00 minutes
3605
system time = 0.01 seconds = 0.00 minutes
3606
total time = 0 seconds = 0.00 minutes
3607
******************************************************************************
3608
tstart called on augustus.chemistry.gatech.edu
3609
Wed Mar 12 18:28:03 2008
2790
3612
**************************
2822
Nuclear Rep. energy (chkpt) = 6.07027887610144
2823
SCF energy (chkpt) = -38.92140794794305
2825
Size of <ab|cd> integrals: 0.019 (MW) / 0.150 (MB)
2826
Size of <ia|bc> integrals: 0.005 (MW) / 0.041 (MB)
2827
Size of Tijab amplitudes: 0.002 (MW) / 0.012 (MB)
2829
One-electron energy = -63.74097291122104
2830
Two-electron (AA) energy = 10.60935936286031
2831
Two-electron (BB) energy = 3.36771816430220
2832
Two-electron (AB) energy = 11.76074732359531
2833
Two-electron energy = 18.74928608717656
3645
Nuclear Rep. energy (chkpt) = 6.07027886780404
3646
SCF energy (chkpt) = -38.92140794799462
3648
Size of irrep 0 of <ab|cd> integrals: 0.019 (MW) / 0.150 (MB)
3649
Size of irrep 1 of <ab|cd> integrals: 0.007 (MW) / 0.056 (MB)
3650
Size of irrep 2 of <ab|cd> integrals: 0.009 (MW) / 0.074 (MB)
3651
Size of irrep 3 of <ab|cd> integrals: 0.015 (MW) / 0.123 (MB)
3652
Total: 0.050 (MW) / 0.403 (MB)
3654
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.041 (MB)
3655
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.011 (MB)
3656
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.018 (MB)
3657
Size of irrep 3 of <ia|bc> integrals: 0.004 (MW) / 0.029 (MB)
3658
Total: 0.012 (MW) / 0.098 (MB)
3660
Size of irrep 0 of tIjAb amplitudes: 0.002 (MW) / 0.012 (MB)
3661
Size of irrep 1 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
3662
Size of irrep 2 of tIjAb amplitudes: 0.001 (MW) / 0.005 (MB)
3663
Size of irrep 3 of tIjAb amplitudes: 0.001 (MW) / 0.006 (MB)
3664
Total: 0.003 (MW) / 0.024 (MB)
3667
Sorting File: A <ij|kl> nbuckets = 1
3668
Sorting File: B <ab|cd> nbuckets = 1
3669
Sorting File: C <ia|jb> nbuckets = 1
3670
Sorting File: D <ij|ab> nbuckets = 1
3671
Sorting File: E <ai|jk> nbuckets = 1
3672
Sorting File: F <ia|bc> nbuckets = 1
3673
Sorting File: F <ai|bc> nbuckets = 1
3674
One-electron energy = -63.74097289550399
3675
Two-electron (AA) energy = 10.60935935871851
3676
Two-electron (BB) energy = 3.36771816234295
3677
Two-electron (AB) energy = 11.76074731917460
3678
Two-electron energy = 18.74928607970533
2834
3679
Frozen-core energy (transqt) = 0.00000000000000
2835
Reference energy = -38.92140794794303
3680
Reference energy = -38.92140794799464
2836
3681
******************************************************************************
2837
tstop called on boromir.chem
2838
Sat Aug 30 12:32:56 2003
3682
tstop called on augustus.chemistry.gatech.edu
3683
Wed Mar 12 18:28:04 2008
2840
user time = 0.06 seconds = 0.00 minutes
3685
user time = 0.02 seconds = 0.00 minutes
2841
3686
system time = 0.02 seconds = 0.00 minutes
2842
total time = 0 seconds = 0.00 minutes
3687
total time = 1 seconds = 0.02 minutes
2843
3688
******************************************************************************
2844
tstart called on boromir.chem
2845
Sat Aug 30 12:32:56 2003
3689
tstart called on augustus.chemistry.gatech.edu
3690
Wed Mar 12 18:28:04 2008
2847
3692
**************************
2863
3708
Convergence = 1.0e-07
2867
3711
AO Basis = NONE
2868
3713
Cache Level = 2
2869
3714
Cache Type = LOW
2870
3715
Print Level = 0
2871
3717
# Amps to Print = 10
2872
3718
Print MP2 Amps? = No
2873
3719
Analyze T2 Amps = No
3720
Print Pair Ener = No
2875
3723
Using old T1 amplitudes.
2876
3724
Using old T2 amplitudes.
2877
Solving CCSD Equations
2878
----------------------
3725
Solving CC Amplitude Equations
3726
------------------------------
2879
3727
Iter Energy RMS T1Diag D1Diag New D1Diag
2880
3728
---- --------------------- --------- ---------- ---------- ----------
2881
0 -0.120398388310338 0.000e+00 0.007563 0.010177 0.014392
2882
1 -0.120457284413889 2.486e-03 0.007541 0.010218 0.014450
2883
2 -0.120464297986092 6.485e-04 0.007584 0.010298 0.014564
2884
3 -0.120467876014177 1.811e-04 0.007610 0.010354 0.014643
2885
4 -0.120469692220729 7.377e-05 0.007629 0.010394 0.014700
2886
5 -0.120470533334371 2.467e-05 0.007637 0.010413 0.014726
2887
6 -0.120470675696353 5.797e-06 0.007639 0.010417 0.014732
2888
7 -0.120470714760701 1.353e-06 0.007639 0.010417 0.014732
2889
8 -0.120470732107064 4.507e-07 0.007639 0.010417 0.014732
2890
9 -0.120470735850099 1.650e-07 0.007639 0.010417 0.014732
2891
10 -0.120470735477512 4.921e-08 0.007639 0.010417 0.014732
3729
0 -0.120398388310700 0.000e+00 0.007563 0.010177 0.014392
3730
1 -0.120457284379425 2.486e-03 0.007541 0.010218 0.014450
3731
2 -0.120464297939608 6.485e-04 0.007584 0.010298 0.014564
3732
3 -0.120467875963083 1.811e-04 0.007610 0.010354 0.014643
3733
4 -0.120469692167250 7.377e-05 0.007629 0.010394 0.014700
3734
5 -0.120470533280213 2.467e-05 0.007637 0.010413 0.014726
3735
6 -0.120470675642166 5.797e-06 0.007639 0.010417 0.014732
3736
7 -0.120470714706505 1.353e-06 0.007639 0.010417 0.014732
3737
8 -0.120470732052865 4.507e-07 0.007639 0.010417 0.014732
3738
9 -0.120470735795899 1.650e-07 0.007639 0.010417 0.014732
3739
10 -0.120470735423313 4.921e-08 0.007639 0.010417 0.014732
2893
3741
Iterations converged.
2896
3744
Largest TIA Amplitudes:
2908
3756
Largest Tia Amplitudes:
2916
3764
1 5 0.0062589930
2920
3768
Largest TIJAB Amplitudes:
2921
3 2 11 2 0.0355241232
2922
3 2 12 4 0.0234285447
2923
4 3 9 1 0.0233893238
2924
4 3 17 11 0.0205307880
3769
3 2 11 2 0.0355241230
3770
3 2 12 4 -0.0234285446
3771
4 3 9 1 -0.0233893236
3772
4 3 17 11 -0.0205307881
2925
3773
4 3 15 11 -0.0202235419
2926
4 2 17 1 0.0163634911
3774
4 2 17 1 0.0163634912
2927
3775
3 1 11 0 -0.0158317106
2928
4 2 15 1 -0.0154924567
3776
4 2 15 1 0.0154924569
2929
3777
3 1 11 3 0.0152703196
2930
4 2 16 2 -0.0142984903
3778
4 2 16 2 -0.0142984904
2932
3780
Largest Tijab Amplitudes:
2933
4 1 14 9 -0.0109333305
2934
4 1 16 8 -0.0079042827
3781
4 1 14 9 0.0109333305
3782
4 1 16 8 0.0079042827
2935
3783
4 1 15 0 -0.0075154764
2936
4 1 17 8 0.0062495524
2937
4 1 15 3 0.0061544897
2938
4 1 16 0 0.0060606463
2939
4 1 17 3 -0.0059667934
2940
4 1 15 8 -0.0051316355
2941
4 1 18 8 0.0042523811
2942
4 1 17 0 0.0041790813
3784
4 1 17 8 0.0062495523
3785
4 1 15 3 0.0061544898
3786
4 1 16 0 0.0060606464
3787
4 1 17 3 0.0059667935
3788
4 1 15 8 0.0051316356
3789
4 1 18 8 -0.0042523810
3790
4 1 17 0 -0.0041790813
2944
3792
Largest TIjAb Amplitudes:
2945
4 4 1 1 -0.0355853941
2946
4 4 17 17 -0.0346792643
2947
3 1 1 14 -0.0322539026
2948
3 1 0 14 0.0313543900
3793
4 4 1 1 -0.0355853936
3794
4 4 17 17 -0.0346792642
3795
3 1 1 14 -0.0322539025
3796
3 1 0 14 -0.0313543898
2949
3797
3 1 12 8 0.0280608440
2950
2 1 4 8 -0.0277759762
2951
2 1 12 14 0.0266282489
2952
4 4 15 15 -0.0265339561
2953
4 1 9 14 0.0261326028
3798
2 1 4 8 0.0277759762
3799
2 1 12 14 0.0266282488
3800
4 4 15 15 -0.0265339564
3801
4 1 9 14 -0.0261326028
2954
3802
3 1 11 0 -0.0261232936
2956
SCF energy (chkpt) = -38.921407947943045
2957
Reference energy (file100) = -38.921407947943031
2958
CCSD correlation energy = -0.120470735477512
2959
Total CCSD energy = -39.041878683420542
2961
******************************************************************************
2962
tstop called on boromir.chem
2963
Sat Aug 30 12:32:58 2003
2965
user time = 0.98 seconds = 0.02 minutes
2966
system time = 0.76 seconds = 0.01 minutes
2967
total time = 2 seconds = 0.03 minutes
2968
******************************************************************************
2969
tstart called on boromir.chem
2970
Sat Aug 30 12:32:58 2003
3804
SCF energy (chkpt) = -38.921407947994624
3805
Reference energy (file100) = -38.921407947994638
3806
CCSD correlation energy = -0.120470735423313
3807
* CCSD total energy = -39.041878683417949
3809
******************************************************************************
3810
tstop called on augustus.chemistry.gatech.edu
3811
Wed Mar 12 18:28:04 2008
3813
user time = 0.31 seconds = 0.01 minutes
3814
system time = 0.18 seconds = 0.00 minutes
3815
total time = 0 seconds = 0.00 minutes
3816
******************************************************************************
3817
tstart called on augustus.chemistry.gatech.edu
3818
Wed Mar 12 18:28:04 2008
2973
3821
**************************
2993
3841
**************************
2996
Nuclear Rep. energy (chkpt) = 6.070278876101439
3844
Nuclear Rep. energy (chkpt) = 6.070278867804036
2997
3845
Reference (chkpt) = 1
2998
SCF energy (chkpt) = -38.921407947943045
2999
Reference energy (CC_INFO) = -38.921407947943031
3000
CCSD energy (CC_INFO) = -0.120470735477512
3001
Total CCSD energy (CC_INFO) = -39.041878683420542
3846
SCF energy (chkpt) = -38.921407947994624
3847
Reference energy (CC_INFO) = -38.921407947994638
3848
CCSD energy (CC_INFO) = -0.120470735423313
3849
Total CCSD energy (CC_INFO) = -39.041878683417949
3003
3851
Input parameters:
3004
3852
-----------------
3006
Convergence = 1.0e-07
3010
Excited State Computation = No
3011
States sought per irrep = A1 0, A2 0, B1 1, B2 0,
3012
Ls sought per irrep = A1 1, A2 0, B1 0, B2 0, Local CC = No
3014
Symmetry of excited state: B1
3015
Symmetry of right eigenvector: A1
3854
Convergence = 1.0e-07
3862
Paramaters for left-handed eigenvectors:
3863
Irr Root Ground-State? EOM energy R0
3864
1 0 0 Yes 0.0000000000 1.0000000000
3865
Labels for eigenvector 1:
3866
LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
3867
Symmetry of left-hand state: B1
3868
Symmetry of left-hand eigenvector: A1
3869
Using old L1 amplitudes.
3870
Using old L2 amplitudes.
3017
3872
Solving Lambda Equations
3018
3873
------------------------
3019
3874
Iter PseudoEnergy or Norm RMS
3020
3875
---- --------------------- --------
3021
0 -0.116582201237119 0.000e+00
3022
1 -0.114166517004384 5.849e-03
3023
2 -0.113625025173798 1.665e-03
3024
3 -0.113562366072695 5.919e-04
3025
4 -0.113566020900166 1.729e-04
3026
5 -0.113564426990052 5.819e-05
3027
6 -0.113563268094314 1.860e-05
3028
7 -0.113563013711878 6.290e-06
3029
8 -0.113562988613740 1.969e-06
3030
9 -0.113562988586796 6.003e-07
3031
10 -0.113562990725944 1.690e-07
3032
11 -0.113562990999880 4.653e-08
3876
0 -0.113535791802998 0.000e+00
3877
1 -0.113562378701637 2.346e-03
3878
2 -0.113561419525923 6.531e-04
3879
3 -0.113561563001058 1.736e-04
3880
4 -0.113562304484395 6.704e-05
3881
5 -0.113562836722148 2.280e-05
3882
6 -0.113562932807825 5.681e-06
3883
7 -0.113562966401891 1.390e-06
3884
8 -0.113562984087737 4.495e-07
3885
9 -0.113562990042252 1.675e-07
3886
10 -0.113562990199742 4.852e-08
3888
Largest LIA Amplitudes:
3900
Largest Lia Amplitudes:
3912
Largest LIJAB Amplitudes:
3913
3 2 11 2 0.0349833478
3914
3 2 12 4 -0.0229496735
3915
4 3 9 1 -0.0227145679
3916
4 3 17 11 -0.0200860596
3917
4 3 15 11 -0.0196068583
3918
4 2 17 1 0.0161223921
3919
3 1 11 0 -0.0153430502
3920
4 2 15 1 0.0152756891
3921
3 1 11 3 0.0151659503
3922
4 2 16 2 -0.0139688179
3924
Largest Lijab Amplitudes:
3925
4 1 14 9 0.0104045495
3926
4 1 16 8 0.0075354235
3927
4 1 15 0 -0.0068996081
3928
4 1 17 8 0.0061141808
3929
4 1 16 0 0.0059611058
3930
4 1 15 3 0.0058089007
3931
4 1 17 3 0.0056142524
3932
4 1 15 8 0.0051018498
3933
4 1 18 8 -0.0039982619
3934
4 1 17 0 -0.0037333906
3936
Largest LIjAb Amplitudes:
3937
4 4 1 1 -0.0343703286
3938
4 4 17 17 -0.0339698272
3939
3 1 1 14 -0.0308192605
3940
3 1 0 14 -0.0298840888
3941
3 1 12 8 0.0272076287
3942
2 1 4 8 0.0268740143
3943
4 4 15 15 -0.0260927252
3944
2 1 12 14 0.0257122201
3945
3 1 11 0 -0.0256764062
3946
4 1 9 14 -0.0252196727
3034
3948
Iterations converged.
3036
Overlap <L|e^T> = 0.94611489441
3037
Overlap <L|e^T> = 0.94611489441
3950
Overlap <L|e^T> = 0.94611489498
3038
3951
******************************************************************************
3039
tstop called on boromir.chem
3040
Sat Aug 30 12:33:01 2003
3952
tstop called on augustus.chemistry.gatech.edu
3953
Wed Mar 12 18:28:05 2008
3042
user time = 0.78 seconds = 0.01 minutes
3043
system time = 0.57 seconds = 0.01 minutes
3044
total time = 3 seconds = 0.05 minutes
3955
user time = 0.17 seconds = 0.00 minutes
3956
system time = 0.07 seconds = 0.00 minutes
3957
total time = 1 seconds = 0.02 minutes
3045
3958
******************************************************************************
3046
tstart called on boromir.chem
3047
Sat Aug 30 12:33:01 2003
3959
tstart called on augustus.chemistry.gatech.edu
3960
Wed Mar 12 18:28:05 2008
3050
3963
**************************
3054
3967
**************************
3057
Nuclear Rep. energy (chkpt) = 6.070278876101439
3058
SCF energy (chkpt) = -38.921407947943045
3059
Reference energy (file100) = -38.921407947943031
3060
CCSD energy (file100) = -0.120470735477512
3061
Total CCSD energy (file100) = -39.041878683420542
3970
Nuclear Rep. energy (chkpt) = 6.070278867804036
3971
SCF energy (chkpt) = -38.921407947994624
3972
Reference energy (file100) = -38.921407947994638
3973
CCSD energy (CC_INFO) = -0.120470735423313
3974
Total CCSD energy (CC_INFO) = -39.041878683417949
3063
3976
Input parameters:
3064
3977
-----------------
3071
Trace of onepdm = 0.000000000000000
3986
Number of States = 1
3988
Ground? State EOM Energy R0
3989
Yes 0A1 0.0000000000 1.00000000
3073
3991
Energies re-computed from CC density:
3074
3992
-------------------------------------
3075
One-electron energy = 0.138385078815182
3076
IJKL energy = 0.027869272135815
3077
IJKA energy = 0.000000051673312
3078
IJAB energy = -0.227192950534419
3079
IBJA energy = -0.092054771563699
3080
CIAB energy = 0.000159531182814
3081
ABCD energy = 0.032363052436914
3082
Total two-electron energy = -0.258855814669262
3083
CCSD correlation energy = -0.120470735854080
3084
Total CCSD energy = -39.041878683797108
3993
One-electron energy = 0.138385076702686
3994
IJKL energy = 0.027869271295149
3995
IJKA energy = 0.000000051242983
3996
IJAB energy = -0.227192949751736
3997
IBJA energy = -0.092054767845709
3998
CIAB energy = 0.000159531077081
3999
ABCD energy = 0.032363051536401
4000
Total two-electron energy = -0.258855812445832
4001
CCSD correlation energy = -0.120470735743146
4002
Total CCSD energy = -39.041878683737785
3086
4004
Virial Theorem Data:
3087
4005
--------------------
3088
Kinetic energy (ref) = 38.846422103309024
3089
Kinetic energy (corr) = 0.104163680922176
3090
Kinetic energy (total) = 38.950585784231201
3091
-V/T (ref) = 2.001930315343703
3092
-V/T (corr) = 2.156552211010286
3093
-V/T (total) = 2.002343813253415
4006
Kinetic energy (ref) = 38.846422099635888
4007
Kinetic energy (corr) = 0.104163685514861
4008
Kinetic energy (total) = 38.950585785150750
4009
-V/T (ref) = 2.001930315439770
4010
-V/T (corr) = 2.156552159496369
4011
-V/T (total) = 2.002343813229685
3095
4013
Energies re-computed from Fock-adjusted CC density:
3096
4014
---------------------------------------------------
3097
One-electron energy = 0.084388188933129
3098
IJKL energy = -0.353550628635864
3099
IJKA energy = 0.012995418942747
3100
IJAB energy = -0.227192950534419
3101
IBJA energy = 0.330366651820832
3102
CIAB energy = 0.000159531182814
3103
ABCD energy = 0.032363052436914
3104
Total two-electron energy = -0.204858924786976
3105
CCSD correlation energy = -0.120470735853847
3106
Total CCSD energy = -39.041878683796881
4015
One-electron energy = 0.084388190638788
4016
IJKL energy = -0.353550620388201
4017
IJKA energy = 0.012995416927514
4018
IJAB energy = -0.227192949751736
4019
IBJA energy = 0.330366644217123
4020
CIAB energy = 0.000159531077081
4021
ABCD energy = 0.032363051536401
4022
Total two-electron energy = -0.204858926381818
4023
CCSD correlation energy = -0.120470735743030
4024
Total CCSD energy = -39.041878683737664
3108
4026
Energies re-computed from Mulliken density:
3109
4027
-------------------------------------------
3110
One-electron energy = 0.084388188933129
3111
IJKL energy = -0.353550628635864
3112
IJKA energy = 0.012995418942747
3113
IJAB energy = -0.220735079083599
3114
IBJA energy = 0.323908780370012
3115
CIAB energy = 0.000159531182814
3116
ABCD energy = 0.032363052436914
3117
Total two-electron energy = -0.204858924786976
3118
CCSD correlation energy = -0.120470735853847
3119
Total CCSD energy = -39.041878683796881
3120
******************************************************************************
3121
tstop called on boromir.chem
3122
Sat Aug 30 12:33:01 2003
3124
user time = 0.24 seconds = 0.00 minutes
3125
system time = 0.42 seconds = 0.01 minutes
3126
total time = 0 seconds = 0.00 minutes
3127
******************************************************************************
3128
tstart called on boromir.chem
3129
Sat Aug 30 12:33:01 2003
4028
One-electron energy = 0.084388190638788
4029
IJKL energy = -0.353550620388201
4030
IJKA energy = 0.012995416927514
4031
IJAB energy = -0.220735077837087
4032
IBJA energy = 0.323908772302475
4033
CIAB energy = 0.000159531077081
4034
ABCD energy = 0.032363051536401
4035
Total two-electron energy = -0.204858926381818
4036
CCSD correlation energy = -0.120470735743030
4037
Total CCSD energy = -39.041878683737664
4038
******************************************************************************
4039
tstop called on augustus.chemistry.gatech.edu
4040
Wed Mar 12 18:28:05 2008
4042
user time = 0.10 seconds = 0.00 minutes
4043
system time = 0.09 seconds = 0.00 minutes
4044
total time = 0 seconds = 0.00 minutes
4045
******************************************************************************
4046
tstart called on augustus.chemistry.gatech.edu
4047
Wed Mar 12 18:28:05 2008
4049
**********************************************
4051
* A simple property program *
4052
* by a big TOOL fan *
4053
**********************************************
4056
TASKS to be performed :
4057
$One-particle density in MO basis in SQUARE form will be read from file73.
4058
$Only electric dipole moment will be computed.
4059
$Reference point for the electric multipole moments calculation is
4061
$Reference point for the electric angular momentum calculation is
4062
at (0.000000 0.000000 0.000000)
4063
$Electrostatic properties at the nuclei will be evaluated.
4065
Title : '3B1 CH2 cc-pVDZ/ROHF-CCSD Geometry Optimization'
4067
List of PARAMETERS :
4069
# of molecular orbitals = 24
4070
# of basis functions = 24
4071
# of atomic orbitals = 25
4074
# of unique shells = 12
4075
# of primitives = 31
4078
List of GRID PARAMETERS :
4079
GRID_ORIGIN = ( 0.00000 0.00000 0.00000 )
4080
GRID_STEP_X = ( 0.00000 0.00000 0.00000 )
4081
GRID_STEP_Y = ( 0.00000 0.00000 0.00000 )
4087
Densities available up to root 1
4088
** Analyzing density number 1 **
4089
--------------------------------------------------------------
4090
** Mulliken population analysis of one-particle density **
4091
--------------------------------------------------------------
4093
-Gross orbital populations :
4096
------ ---- --- -----------
4124
-Atomic bond populations :
4128
1 5.8149866 0.3651656 0.3651656
4129
2 0.3651656 0.8904426 -0.0271995
4130
3 0.3651656 -0.0271995 0.8904426
4133
-Gross atomic populations and net charges :
4135
Center Atomic Population Net Charge
4136
------ ----------------- ----------
4137
1 6.166522 -0.166522
4138
2 0.916739 +0.083261
4139
3 0.916739 +0.083261
4142
--------------------------------------------------------------
4143
*** Electric multipole moments ***
4144
--------------------------------------------------------------
4146
-Coordinates of the reference point (a.u.) :
4148
-------------------- -------------------- --------------------
4149
0.0000000000 0.0000000000 0.0000000000
4151
-Electric dipole moment (expectation values) :
4153
mu(X) = 0.00000 D = 0.00000000e+00 C*m = 0.00000000 a.u.
4154
mu(Y) = -0.00000 D = -1.69689010e-44 C*m = -0.00000000 a.u.
4155
mu(Z) = 0.59501 D = 1.98473517e-30 C*m = 0.23409429 a.u.
4156
|mu| = 0.59501 D = 1.98473517e-30 C*m = 0.23409429 a.u.
4159
--------------------------------------------------------------
4160
*** Electronic angular momentum ***
4161
--------------------------------------------------------------
4163
-Coordinates of the reference point (a.u.) :
4165
-------------------- -------------------- --------------------
4166
0.0000000000 0.0000000000 0.0000000000
4168
-Electronic angular momentum (expectation values) :
4170
Lx = 0.00000000 a.u.
4171
Ly = 0.00000000 a.u.
4172
Lz = 0.00000000 a.u.
4175
--------------------------------------------------------------
4176
*** Electrostatic properties at atomic centers ***
4177
--------------------------------------------------------------
4179
-Coordinates of atomic centers (a.u.):
4181
--- ------ -------------------- -------------------- --------------------
4182
1 6 0.0000000000 0.0000000000 -0.1206559490
4183
2 1 0.0000000000 1.8890472046 0.7183148574
4184
3 1 0.0000000000 -1.8890472046 0.7183148574
4187
-Electrostatic potential and electric field (a.u.) :
4190
------ ------------ ------------ ------------ ------------
4191
1 -14.72510642 0.00000000 0.00000000 0.00349104
4192
2 -1.05835307 0.00000000 0.01578470 0.00611681
4193
3 -1.05835307 0.00000000 -0.01578470 0.00611681
4196
-Electric field gradient (regular form) (a.u.):
4199
------ -------------------- -------------------- --------------------
4200
1 -506.27544891 -506.17424098 -506.44739264
4201
2 -1.32889326 -1.75594089 -1.42221366
4202
3 -1.32889326 -1.75594089 -1.42221366
4205
------ -------------------- -------------------- --------------------
4206
1 0.00000000 0.00000000 0.00000000
4207
2 0.00000000 0.00000000 0.57929925
4208
3 0.00000000 0.00000000 -0.57929925
4211
-Electric field gradient (traceless tensor form) (a.u.):
4213
Center XX - RR/3 YY - RR/3 ZZ - RR/3
4214
------ -------------------- -------------------- --------------------
4215
1 0.02357860 0.12478653 -0.14836513
4216
2 0.17345601 -0.25359162 0.08013561
4217
3 0.17345601 -0.25359162 0.08013561
4220
------ -------------------- -------------------- --------------------
4221
1 0.00000000 0.00000000 0.00000000
4222
2 0.00000000 0.00000000 0.57929925
4223
3 0.00000000 0.00000000 -0.57929925
4226
-Electron density (a.u.):
4229
------ --------------------
4235
--------------------------------------------------------------
4236
*** Miscellaneous properties ***
4237
--------------------------------------------------------------
4239
-Relativistic MVD one-electron corrections to the energy (a.u.):
4241
Mass-velocity (p^4) term : -0.075419892556965
4242
One-electron Darwin term : 0.060722505360336
4243
Total one-electron MVD terms : -0.014697387196629
4245
******************************************************************************
4246
tstop called on augustus.chemistry.gatech.edu
4247
Wed Mar 12 18:28:05 2008
4249
user time = 0.01 seconds = 0.00 minutes
4250
system time = 0.00 seconds = 0.00 minutes
4251
total time = 0 seconds = 0.00 minutes
4252
******************************************************************************
4253
tstart called on augustus.chemistry.gatech.edu
4254
Wed Mar 12 18:28:05 2008
3132
4257
**************************************************
3413
4543
iter total energy delta E delta P diiser
3414
4544
1 -38.9213948756 4.499139e+01 0.000000e+00 0.000000e+00
3415
2 -38.9213949339 5.833442e-08 6.777395e-06 6.857908e-05
3416
3 -38.9213949503 1.639052e-08 3.552339e-06 3.342235e-05
3417
4 -38.9213949545 4.193289e-09 1.764783e-06 1.632406e-05
3418
5 -38.9213949554 8.851444e-10 9.215551e-07 7.890481e-06
3419
6 -38.9213949555 1.235918e-10 4.200805e-07 4.727477e-06
3420
7 -38.9213949556 2.997780e-11 2.090480e-07 2.967630e-06
3421
8 -38.9213949556 1.621459e-11 1.132756e-07 1.806289e-06
3422
9 -38.9213949556 6.522782e-12 6.534699e-08 1.081076e-06
3423
10 -38.9213949556 1.861622e-12 3.851845e-08 6.485531e-07
3424
11 -38.9213949556 3.979039e-13 2.137079e-08 3.898853e-07
3425
12 -38.9213949556 1.350031e-13 1.203825e-08 2.356213e-07
3426
13 -38.9213949556 7.105427e-14 7.663044e-09 1.423990e-07
3427
14 -38.9213949556 2.131628e-14 5.002982e-09 8.445264e-08
3428
15 -38.9213949556 1.421085e-14 2.905128e-09 4.885679e-08
3429
16 -38.9213949556 7.105427e-15 1.672512e-09 2.790099e-08
3430
17 -38.9213949556 7.105427e-15 9.610479e-10 1.597717e-08
3431
18 -38.9213949556 -1.421085e-14 5.511904e-10 9.133510e-09
3432
19 -38.9213949556 7.105427e-15 3.261101e-10 5.133817e-09
3433
20 -38.9213949556 0.000000e+00 1.928543e-10 2.852970e-09
3434
21 -38.9213949556 0.000000e+00 1.076935e-10 1.595738e-09
3435
22 -38.9213949556 0.000000e+00 5.739687e-11 9.158175e-10
4545
2 -38.9213949340 5.833486e-08 9.724620e-06 6.857936e-05
4546
3 -38.9213949509 1.692635e-08 5.253105e-06 3.342248e-05
4547
4 -38.9213949547 3.784514e-09 2.263601e-06 1.602127e-05
4548
5 -38.9213949554 7.530119e-10 1.069056e-06 7.716971e-06
4549
6 -38.9213949556 1.313509e-10 5.101982e-07 4.702621e-06
4550
7 -38.9213949556 3.340261e-11 2.762493e-07 3.005340e-06
4551
8 -38.9213949556 1.268319e-11 1.589977e-07 1.863247e-06
4552
9 -38.9213949556 4.689582e-12 9.263325e-08 1.113706e-06
4553
10 -38.9213949556 1.406875e-12 5.364750e-08 6.476491e-07
4554
11 -38.9213949556 3.552714e-13 3.095956e-08 3.712934e-07
4555
12 -38.9213949556 9.947598e-14 1.788437e-08 2.123723e-07
4556
13 -38.9213949556 4.263256e-14 1.035474e-08 1.219291e-07
4557
14 -38.9213949556 1.421085e-14 6.096148e-09 7.008032e-08
4558
15 -38.9213949556 0.000000e+00 3.585107e-09 4.003038e-08
4559
16 -38.9213949556 -7.105427e-15 2.034906e-09 2.265044e-08
4560
17 -38.9213949556 2.842171e-14 1.120103e-09 1.273996e-08
4561
18 -38.9213949556 0.000000e+00 6.171886e-10 7.174197e-09
4562
19 -38.9213949556 -2.131628e-14 3.587440e-10 4.043146e-09
4563
20 -38.9213949556 -7.105427e-15 2.119754e-10 2.258379e-09
4564
21 -38.9213949556 7.105427e-15 1.184138e-10 1.252996e-09
4565
22 -38.9213949556 -1.421085e-14 6.405817e-11 7.048026e-10
3437
4567
Correcting phases of orbitals.
3459
SCF total energy = -38.921394955581
3460
kinetic energy = 38.846236215232
3461
nuc. attr. energy = -102.586766644731
3462
elec. rep. energy = 24.819135473918
3463
potential energy = -77.767631170813
3464
virial theorem = 1.998068960775
4589
* SCF total energy = -38.921394955624
4590
kinetic energy = 38.846236213667
4591
nuc. attr. energy = -102.586766636236
4592
elec. rep. energy = 24.819135466945
4593
potential energy = -77.767631169291
4594
virial theorem = 1.998068960734
3465
4595
wavefunction norm = 1.000000000000
3466
4596
******************************************************************************
3467
tstop called on boromir.chem
3468
Sat Aug 30 12:33:04 2003
4597
tstop called on augustus.chemistry.gatech.edu
4598
Wed Mar 12 18:28:06 2008
3470
user time = 0.03 seconds = 0.00 minutes
4600
user time = 0.01 seconds = 0.00 minutes
3471
4601
system time = 0.00 seconds = 0.00 minutes
3472
4602
total time = 0 seconds = 0.00 minutes
3473
4603
******************************************************************************
3474
tstart called on boromir.chem
3475
Sat Aug 30 12:33:04 2003
4604
tstart called on augustus.chemistry.gatech.edu
4605
Wed Mar 12 18:28:06 2008
3478
4608
**************************************************
3479
* TRANSQT: Program to transform integrals from *
4609
* TRANSQT2: Program to transform integrals from *
3480
4610
* the SO basis to the MO basis. *
3482
4612
* Daniel, David, & Justin *
3484
4613
**************************************************
3487
4617
-----------------
3489
Reference orbitals = ROHF
3493
Delete Restricted Docc = No
3495
Memory (Mbytes) = 256.0
3497
First Tmp File = 150
3499
Source TEI File = 33
3508
Frozen Core OEI file = 35
3509
Sorted TEI file = 72
3510
Delete TEI source file = Yes
3511
Add TPDM Ref Part = No
3512
Do Bare OEI tranform = Yes
3513
Do FZC OEI tranform = Yes
3518
Print Sorted TE Ints = No
3519
Print Sorted OE Ints = No
3521
Check C Orthonormality = No
3526
Chkpt File Parameters:
3528
Number of irreps = 4
3532
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
3533
----- ----- ----- ------ ------ ------ ------ ------
3539
Nuclear Repulsion Energy = 6.0699992013
3540
Total SCF Energy = -38.9213949556
3542
Reading one-electron integrals...done.
3544
Pre-sorting two-electron ints...
3547
Frozen core energy = 0.000000000000000
3548
Transforming two-electron ints...
3550
Sorting half-transformed integrals...
3551
Finished half-transform...
3552
Working on second half...
3554
Transformation finished.
3555
Two-electron integrals written to file72.
3557
Transforming one-electron integrals...
3558
One-electron integrals written to file 35.
3559
Frozen-core operator written to file 35.
3560
******************************************************************************
3561
tstop called on boromir.chem
3562
Sat Aug 30 12:33:06 2003
3564
user time = 0.20 seconds = 0.00 minutes
3565
system time = 1.34 seconds = 0.02 minutes
3566
total time = 2 seconds = 0.03 minutes
3567
******************************************************************************
3568
tstart called on boromir.chem
3569
Sat Aug 30 12:33:06 2003
4618
Wave function = CCSD
4622
Reference wfn = ROHF
4624
Delete TEI File = Yes
4625
Memory (Mbytes) = 256.0
4629
--------------------
4630
Number of irreps = 4
4633
Number of active MOs = 24
4635
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
4636
----- ----- ------ ------ ------ ------ ------
4642
Nuclear Rep. energy (chkpt) = 6.06999919769621
4643
SCF energy (chkpt) = -38.92139495562409
4645
Presorting SO-basis two-electron integrals.
4646
Sorting File: SO Ints (pq,rs) nbuckets = 1
4647
Frozen-core energy = 0.000000000000000
4648
Starting first half-transformation.
4649
Sorting half-transformed integrals.
4650
Starting second half-transformation.
4651
Two-electron integral transformation complete.
4652
******************************************************************************
4653
tstop called on augustus.chemistry.gatech.edu
4654
Wed Mar 12 18:28:06 2008
4656
user time = 0.01 seconds = 0.00 minutes
4657
system time = 0.01 seconds = 0.00 minutes
4658
total time = 0 seconds = 0.00 minutes
4659
******************************************************************************
4660
tstart called on augustus.chemistry.gatech.edu
4661
Wed Mar 12 18:28:06 2008
3572
4664
**************************
3604
Nuclear Rep. energy (chkpt) = 6.06999920134000
3605
SCF energy (chkpt) = -38.92139495558123
3607
Size of <ab|cd> integrals: 0.019 (MW) / 0.150 (MB)
3608
Size of <ia|bc> integrals: 0.005 (MW) / 0.041 (MB)
3609
Size of Tijab amplitudes: 0.002 (MW) / 0.012 (MB)
3611
One-electron energy = -63.74053042949922
3612
Two-electron (AA) energy = 10.60927099483496
3613
Two-electron (BB) energy = 3.36765510829209
3614
Two-electron (AB) energy = 11.76067322101446
3615
Two-electron energy = 18.74913627257799
4697
Nuclear Rep. energy (chkpt) = 6.06999919769621
4698
SCF energy (chkpt) = -38.92139495562409
4700
Size of irrep 0 of <ab|cd> integrals: 0.019 (MW) / 0.150 (MB)
4701
Size of irrep 1 of <ab|cd> integrals: 0.007 (MW) / 0.056 (MB)
4702
Size of irrep 2 of <ab|cd> integrals: 0.009 (MW) / 0.074 (MB)
4703
Size of irrep 3 of <ab|cd> integrals: 0.015 (MW) / 0.123 (MB)
4704
Total: 0.050 (MW) / 0.403 (MB)
4706
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.041 (MB)
4707
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.011 (MB)
4708
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.018 (MB)
4709
Size of irrep 3 of <ia|bc> integrals: 0.004 (MW) / 0.029 (MB)
4710
Total: 0.012 (MW) / 0.098 (MB)
4712
Size of irrep 0 of tIjAb amplitudes: 0.002 (MW) / 0.012 (MB)
4713
Size of irrep 1 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
4714
Size of irrep 2 of tIjAb amplitudes: 0.001 (MW) / 0.005 (MB)
4715
Size of irrep 3 of tIjAb amplitudes: 0.001 (MW) / 0.006 (MB)
4716
Total: 0.003 (MW) / 0.024 (MB)
4719
Sorting File: A <ij|kl> nbuckets = 1
4720
Sorting File: B <ab|cd> nbuckets = 1
4721
Sorting File: C <ia|jb> nbuckets = 1
4722
Sorting File: D <ij|ab> nbuckets = 1
4723
Sorting File: E <ai|jk> nbuckets = 1
4724
Sorting File: F <ia|bc> nbuckets = 1
4725
Sorting File: F <ai|bc> nbuckets = 1
4726
One-electron energy = -63.74053042256931
4727
Two-electron (AA) energy = 10.60927099305759
4728
Two-electron (BB) energy = 3.36765510741510
4729
Two-electron (AB) energy = 11.76067321901261
4730
Two-electron energy = 18.74913626924896
3616
4731
Frozen-core energy (transqt) = 0.00000000000000
3617
Reference energy = -38.92139495558123
4732
Reference energy = -38.92139495562414
3618
4733
******************************************************************************
3619
tstop called on boromir.chem
3620
Sat Aug 30 12:33:06 2003
4734
tstop called on augustus.chemistry.gatech.edu
4735
Wed Mar 12 18:28:06 2008
3622
user time = 0.04 seconds = 0.00 minutes
3623
system time = 0.04 seconds = 0.00 minutes
4737
user time = 0.03 seconds = 0.00 minutes
4738
system time = 0.02 seconds = 0.00 minutes
3624
4739
total time = 0 seconds = 0.00 minutes
3625
4740
******************************************************************************
3626
tstart called on boromir.chem
3627
Sat Aug 30 12:33:06 2003
4741
tstart called on augustus.chemistry.gatech.edu
4742
Wed Mar 12 18:28:06 2008
3629
4744
**************************
3645
4760
Convergence = 1.0e-07
3649
4763
AO Basis = NONE
3650
4765
Cache Level = 2
3651
4766
Cache Type = LOW
3652
4767
Print Level = 0
3653
4769
# Amps to Print = 10
3654
4770
Print MP2 Amps? = No
3655
4771
Analyze T2 Amps = No
4772
Print Pair Ener = No
3657
4775
Using old T1 amplitudes.
3658
4776
Using old T2 amplitudes.
3659
Solving CCSD Equations
3660
----------------------
4777
Solving CC Amplitude Equations
4778
------------------------------
3661
4779
Iter Energy RMS T1Diag D1Diag New D1Diag
3662
4780
---- --------------------- --------- ---------- ---------- ----------
3663
0 -0.120477196343257 0.000e+00 0.007639 0.010417 0.014732
3664
1 -0.120482544729942 2.268e-04 0.007637 0.010421 0.014738
3665
2 -0.120483231621073 5.923e-05 0.007641 0.010429 0.014748
3666
3 -0.120483597354850 1.671e-05 0.007644 0.010434 0.014756
3667
4 -0.120483782101731 6.847e-06 0.007645 0.010438 0.014761
3668
5 -0.120483860366844 2.276e-06 0.007646 0.010440 0.014764
3669
6 -0.120483872225303 5.289e-07 0.007646 0.010440 0.014764
3670
7 -0.120483875600506 1.238e-07 0.007646 0.010440 0.014764
3671
8 -0.120483876460707 4.160e-08 0.007646 0.010440 0.014764
4781
0 -0.120477196318992 0.000e+00 0.007639 0.010417 0.014732
4782
1 -0.120482544693083 2.268e-04 0.007637 0.010421 0.014738
4783
2 -0.120483231578382 5.923e-05 0.007641 0.010429 0.014748
4784
3 -0.120483597311434 1.671e-05 0.007644 0.010434 0.014756
4785
4 -0.120483782058420 6.847e-06 0.007645 0.010438 0.014761
4786
5 -0.120483860323774 2.276e-06 0.007646 0.010440 0.014764
4787
6 -0.120483872182319 5.289e-07 0.007646 0.010440 0.014764
4788
7 -0.120483875557542 1.238e-07 0.007646 0.010440 0.014764
4789
8 -0.120483876417747 4.160e-08 0.007646 0.010440 0.014764
3673
4791
Iterations converged.
3676
4794
Largest TIA Amplitudes:
3681
4799
4 17 0.0144284814
3688
4806
Largest Tia Amplitudes:
3691
4809
1 8 -0.0186158085
3696
4814
1 5 0.0062582305
3700
4818
Largest TIJAB Amplitudes:
3701
3 2 11 2 0.0355460250
3702
3 2 12 4 0.0234391022
3703
4 3 9 1 0.0234064357
3704
4 3 17 11 0.0205295609
3705
4 3 15 11 -0.0202230808
3706
4 2 17 1 0.0163484868
3707
3 1 11 0 -0.0158301162
3708
4 2 15 1 -0.0154674298
4819
3 2 11 2 0.0355460248
4820
3 2 12 4 -0.0234391021
4821
4 3 9 1 -0.0234064356
4822
4 3 17 11 -0.0205295609
4823
4 3 15 11 -0.0202230809
4824
4 2 17 1 0.0163484869
4825
3 1 11 0 -0.0158301163
4826
4 2 15 1 0.0154674299
3709
4827
3 1 11 3 0.0152706261
3710
4 2 16 2 -0.0142848221
4828
4 2 16 2 -0.0142848222
3712
4830
Largest Tijab Amplitudes:
3713
4 1 14 9 -0.0109323869
3714
4 1 16 8 -0.0078999942
4831
4 1 14 9 0.0109323869
4832
4 1 16 8 0.0078999942
3715
4833
4 1 15 0 -0.0075182788
3716
4834
4 1 17 8 0.0062490220
3717
4835
4 1 15 3 0.0061540340
3718
4836
4 1 16 0 0.0060551330
3719
4 1 17 3 -0.0059665891
3720
4 1 15 8 -0.0051260162
3721
4 1 18 8 0.0042587687
3722
4 1 17 0 0.0041810865
4837
4 1 17 3 0.0059665891
4838
4 1 15 8 0.0051260163
4839
4 1 18 8 -0.0042587686
4840
4 1 17 0 -0.0041810865
3724
4842
Largest TIjAb Amplitudes:
3725
4 4 1 1 -0.0356484103
4843
4 4 1 1 -0.0356484100
3726
4844
4 4 17 17 -0.0346828705
3727
3 1 1 14 -0.0322709948
3728
3 1 0 14 0.0313839479
4845
3 1 1 14 -0.0322709947
4846
3 1 0 14 -0.0313839478
3729
4847
3 1 12 8 0.0280660884
3730
2 1 4 8 -0.0277845218
3731
2 1 12 14 0.0266383302
3732
4 4 15 15 -0.0265174033
3733
4 1 9 14 0.0261334150
4848
2 1 4 8 0.0277845218
4849
2 1 12 14 0.0266383301
4850
4 4 15 15 -0.0265174035
4851
4 1 9 14 -0.0261334149
3734
4852
3 1 11 0 -0.0261271002
3736
SCF energy (chkpt) = -38.921394955581235
3737
Reference energy (file100) = -38.921394955581228
3738
CCSD correlation energy = -0.120483876460707
3739
Total CCSD energy = -39.041878832041931
4854
SCF energy (chkpt) = -38.921394955624095
4855
Reference energy (file100) = -38.921394955624137
4856
CCSD correlation energy = -0.120483876417747
4857
* CCSD total energy = -39.041878832041881
3741
4859
******************************************************************************
3742
tstop called on boromir.chem
3743
Sat Aug 30 12:33:07 2003
4860
tstop called on augustus.chemistry.gatech.edu
4861
Wed Mar 12 18:28:07 2008
3745
user time = 0.87 seconds = 0.01 minutes
3746
system time = 0.53 seconds = 0.01 minutes
4863
user time = 0.27 seconds = 0.00 minutes
4864
system time = 0.12 seconds = 0.00 minutes
3747
4865
total time = 1 seconds = 0.02 minutes
3748
4866
******************************************************************************
3749
tstart called on boromir.chem
3750
Sat Aug 30 12:33:07 2003
4867
tstart called on augustus.chemistry.gatech.edu
4868
Wed Mar 12 18:28:07 2008
3753
4871
**************************
3773
4891
**************************
3776
Nuclear Rep. energy (chkpt) = 6.069999201340000
4894
Nuclear Rep. energy (chkpt) = 6.069999197696205
3777
4895
Reference (chkpt) = 1
3778
SCF energy (chkpt) = -38.921394955581235
3779
Reference energy (CC_INFO) = -38.921394955581228
3780
CCSD energy (CC_INFO) = -0.120483876460707
3781
Total CCSD energy (CC_INFO) = -39.041878832041931
4896
SCF energy (chkpt) = -38.921394955624095
4897
Reference energy (CC_INFO) = -38.921394955624137
4898
CCSD energy (CC_INFO) = -0.120483876417747
4899
Total CCSD energy (CC_INFO) = -39.041878832041881
3783
4901
Input parameters:
3784
4902
-----------------
3786
Convergence = 1.0e-07
3790
Excited State Computation = No
3791
States sought per irrep = A1 0, A2 0, B1 1, B2 0,
3792
Ls sought per irrep = A1 1, A2 0, B1 0, B2 0, Local CC = No
3794
Symmetry of excited state: B1
3795
Symmetry of right eigenvector: A1
4904
Convergence = 1.0e-07
4912
Paramaters for left-handed eigenvectors:
4913
Irr Root Ground-State? EOM energy R0
4914
1 0 0 Yes 0.0000000000 1.0000000000
4915
Labels for eigenvector 1:
4916
LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
4917
Symmetry of left-hand state: B1
4918
Symmetry of left-hand eigenvector: A1
4919
Using old L1 amplitudes.
4920
Using old L2 amplitudes.
3797
4922
Solving Lambda Equations
3798
4923
------------------------
3799
4924
Iter PseudoEnergy or Norm RMS
3800
4925
---- --------------------- --------
3801
0 -0.116589467665012 0.000e+00
3802
1 -0.114173243530505 5.850e-03
3803
2 -0.113631672997297 1.666e-03
3804
3 -0.113568995355055 5.926e-04
3805
4 -0.113572658082831 1.730e-04
3806
5 -0.113571060869159 5.822e-05
3807
6 -0.113569898996201 1.862e-05
3808
7 -0.113569643862015 6.294e-06
3809
8 -0.113569618784854 1.970e-06
3810
9 -0.113569618800566 6.010e-07
3811
10 -0.113569620951921 1.693e-07
3812
11 -0.113569621226241 4.661e-08
4926
0 -0.113567228377020 0.000e+00
4927
1 -0.113569520190007 2.140e-04
4928
2 -0.113569437660683 5.966e-05
4929
3 -0.113569476858923 1.602e-05
4930
4 -0.113569558265520 6.225e-06
4931
5 -0.113569608020272 2.107e-06
4932
6 -0.113569616181700 5.199e-07
4933
7 -0.113569619227122 1.276e-07
4934
8 -0.113569620158922 4.165e-08
4936
Largest LIA Amplitudes:
4948
Largest Lia Amplitudes:
4960
Largest LIJAB Amplitudes:
4961
3 2 11 2 0.0350047127
4962
3 2 12 4 -0.0229599602
4963
4 3 9 1 -0.0227310148
4964
4 3 17 11 -0.0200846688
4965
4 3 15 11 -0.0196062507
4966
4 2 17 1 0.0161077915
4967
3 1 11 0 -0.0153407714
4968
4 2 15 1 0.0152514676
4969
3 1 11 3 0.0151660867
4970
4 2 17 2 0.0139782914
4972
Largest Lijab Amplitudes:
4973
4 1 14 9 0.0104034948
4974
4 1 16 8 0.0075313031
4975
4 1 15 0 -0.0069015049
4976
4 1 17 8 0.0061138716
4977
4 1 16 0 0.0059558952
4978
4 1 15 3 0.0058080453
4979
4 1 17 3 0.0056136956
4980
4 1 15 8 0.0050967724
4981
4 1 18 8 -0.0040041077
4982
4 1 17 0 -0.0037345479
4984
Largest LIjAb Amplitudes:
4985
4 4 1 1 -0.0344306974
4986
4 4 17 17 -0.0339736629
4987
3 1 1 14 -0.0308345066
4988
3 1 0 14 -0.0299111340
4989
3 1 12 8 0.0272124242
4990
2 1 4 8 0.0268820146
4991
4 4 15 15 -0.0260764616
4992
2 1 12 14 0.0257217241
4993
3 1 11 0 -0.0256804349
4994
4 1 9 14 -0.0252201441
3814
4996
Iterations converged.
3816
Overlap <L|e^T> = 0.94610003812
3817
Overlap <L|e^T> = 0.94610003812
4998
Overlap <L|e^T> = 0.94610003962
3818
4999
******************************************************************************
3819
tstop called on boromir.chem
3820
Sat Aug 30 12:33:10 2003
5000
tstop called on augustus.chemistry.gatech.edu
5001
Wed Mar 12 18:28:07 2008
3822
user time = 0.79 seconds = 0.01 minutes
3823
system time = 0.55 seconds = 0.01 minutes
3824
total time = 2 seconds = 0.03 minutes
5003
user time = 0.14 seconds = 0.00 minutes
5004
system time = 0.06 seconds = 0.00 minutes
5005
total time = 0 seconds = 0.00 minutes
3825
5006
******************************************************************************
3826
tstart called on boromir.chem
3827
Sat Aug 30 12:33:10 2003
5007
tstart called on augustus.chemistry.gatech.edu
5008
Wed Mar 12 18:28:07 2008
3830
5011
**************************
3834
5015
**************************
3837
Nuclear Rep. energy (chkpt) = 6.069999201340000
3838
SCF energy (chkpt) = -38.921394955581235
3839
Reference energy (file100) = -38.921394955581228
3840
CCSD energy (file100) = -0.120483876460707
3841
Total CCSD energy (file100) = -39.041878832041931
5018
Nuclear Rep. energy (chkpt) = 6.069999197696205
5019
SCF energy (chkpt) = -38.921394955624095
5020
Reference energy (file100) = -38.921394955624137
5021
CCSD energy (CC_INFO) = -0.120483876417747
5022
Total CCSD energy (CC_INFO) = -39.041878832041881
3843
5024
Input parameters:
3844
5025
-----------------
3851
Trace of onepdm = 0.000000000000000
5034
Number of States = 1
5036
Ground? State EOM Energy R0
5037
Yes 0A1 0.0000000000 1.00000000
3853
5039
Energies re-computed from CC density:
3854
5040
-------------------------------------
3855
One-electron energy = 0.138392319233450
3856
IJKL energy = 0.027872319645457
3857
IJKA energy = 0.000000928799351
3858
IJAB energy = -0.227206229217501
3859
IBJA energy = -0.092070937476116
3860
CIAB energy = 0.000160997206938
3861
ABCD energy = 0.032366724269591
3862
Total two-electron energy = -0.258876196772279
3863
CCSD correlation energy = -0.120483877538829
3864
Total CCSD energy = -39.041878833120059
5041
One-electron energy = 0.138392316335424
5042
IJKL energy = 0.027872318730430
5043
IJKA energy = 0.000000928535790
5044
IJAB energy = -0.227206228211161
5045
IBJA energy = -0.092070933291556
5046
CIAB energy = 0.000160997126501
5047
ABCD energy = 0.032366723335482
5048
Total two-electron energy = -0.258876193774514
5049
CCSD correlation energy = -0.120483877439091
5050
Total CCSD energy = -39.041878833063230
3866
5052
Virial Theorem Data:
3867
5053
--------------------
3868
Kinetic energy (ref) = 38.846236215232167
3869
Kinetic energy (corr) = 0.104185344662224
3870
Kinetic energy (total) = 38.950421559894394
3871
-V/T (ref) = 2.001934775352048
3872
-V/T (corr) = 2.156437854588124
3873
-V/T (total) = 2.002348043191443
5054
Kinetic energy (ref) = 38.846236213666728
5055
Kinetic energy (corr) = 0.104185351340169
5056
Kinetic energy (total) = 38.950421565006899
5057
-V/T (ref) = 2.001934775393529
5058
-V/T (corr) = 2.156437780051847
5059
-V/T (total) = 2.002348043059877
3875
5061
Energies re-computed from Fock-adjusted CC density:
3876
5062
---------------------------------------------------
3877
One-electron energy = 0.084380408225372
3878
IJKL energy = -0.353622967994670
3879
IJKA energy = 0.013007489556951
3880
IJAB energy = -0.227206229217501
3881
IBJA energy = 0.330429700414833
3882
CIAB energy = 0.000160997206938
3883
ABCD energy = 0.032366724269591
3884
Total two-electron energy = -0.204864285763857
3885
CCSD correlation energy = -0.120483877538485
3886
Total CCSD energy = -39.041878833119711
5063
One-electron energy = 0.084380408849486
5064
IJKL energy = -0.353622955950736
5065
IJKA energy = 0.013007487887287
5066
IJAB energy = -0.227206228211161
5067
IBJA energy = 0.330429689524313
5068
CIAB energy = 0.000160997126501
5069
ABCD energy = 0.032366723335482
5070
Total two-electron energy = -0.204864286288313
5071
CCSD correlation energy = -0.120483877438827
5072
Total CCSD energy = -39.041878833062967
3888
5074
Energies re-computed from Mulliken density:
3889
5075
-------------------------------------------
3890
One-electron energy = 0.084380408225372
3891
IJKL energy = -0.353622967994670
3892
IJKA energy = 0.013007489556951
3893
IJAB energy = -0.220750510126914
3894
IBJA energy = 0.323973981324246
3895
CIAB energy = 0.000160997206938
3896
ABCD energy = 0.032366724269591
3897
Total two-electron energy = -0.204864285763857
3898
CCSD correlation energy = -0.120483877538485
3899
Total CCSD energy = -39.041878833119711
3900
******************************************************************************
3901
tstop called on boromir.chem
3902
Sat Aug 30 12:33:11 2003
3904
user time = 0.38 seconds = 0.01 minutes
3905
system time = 0.27 seconds = 0.00 minutes
3906
total time = 1 seconds = 0.02 minutes
3907
******************************************************************************
3908
tstart called on boromir.chem
3909
Sat Aug 30 12:33:11 2003
5076
One-electron energy = 0.084380408849486
5077
IJKL energy = -0.353622955950735
5078
IJKA energy = 0.013007487887287
5079
IJAB energy = -0.220750508553654
5080
IBJA energy = 0.323973969866806
5081
CIAB energy = 0.000160997126501
5082
ABCD energy = 0.032366723335482
5083
Total two-electron energy = -0.204864286288314
5084
CCSD correlation energy = -0.120483877438827
5085
Total CCSD energy = -39.041878833062967
5086
******************************************************************************
5087
tstop called on augustus.chemistry.gatech.edu
5088
Wed Mar 12 18:28:07 2008
5090
user time = 0.09 seconds = 0.00 minutes
5091
system time = 0.11 seconds = 0.00 minutes
5092
total time = 0 seconds = 0.00 minutes
5093
******************************************************************************
5094
tstart called on augustus.chemistry.gatech.edu
5095
Wed Mar 12 18:28:07 2008
5097
**********************************************
5099
* A simple property program *
5100
* by a big TOOL fan *
5101
**********************************************
5104
TASKS to be performed :
5105
$One-particle density in MO basis in SQUARE form will be read from file73.
5106
$Only electric dipole moment will be computed.
5107
$Reference point for the electric multipole moments calculation is
5109
$Reference point for the electric angular momentum calculation is
5110
at (0.000000 0.000000 0.000000)
5111
$Electrostatic properties at the nuclei will be evaluated.
5113
Title : '3B1 CH2 cc-pVDZ/ROHF-CCSD Geometry Optimization'
5115
List of PARAMETERS :
5117
# of molecular orbitals = 24
5118
# of basis functions = 24
5119
# of atomic orbitals = 25
5122
# of unique shells = 12
5123
# of primitives = 31
5126
List of GRID PARAMETERS :
5127
GRID_ORIGIN = ( 0.00000 0.00000 0.00000 )
5128
GRID_STEP_X = ( 0.00000 0.00000 0.00000 )
5129
GRID_STEP_Y = ( 0.00000 0.00000 0.00000 )
5135
Densities available up to root 1
5136
** Analyzing density number 1 **
5137
--------------------------------------------------------------
5138
** Mulliken population analysis of one-particle density **
5139
--------------------------------------------------------------
5141
-Gross orbital populations :
5144
------ ---- --- -----------
5172
-Atomic bond populations :
5176
1 5.8150403 0.3651479 0.3651479
5177
2 0.3651479 0.8903538 -0.0271671
5178
3 0.3651479 -0.0271671 0.8903538
5181
-Gross atomic populations and net charges :
5183
Center Atomic Population Net Charge
5184
------ ----------------- ----------
5185
1 6.166653 -0.166653
5186
2 0.916673 +0.083327
5187
3 0.916673 +0.083327
5190
--------------------------------------------------------------
5191
*** Electric multipole moments ***
5192
--------------------------------------------------------------
5194
-Coordinates of the reference point (a.u.) :
5196
-------------------- -------------------- --------------------
5197
0.0000000000 0.0000000000 -0.0000000000
5199
-Electric dipole moment (expectation values) :
5201
mu(X) = 0.00000 D = 0.00000000e+00 C*m = 0.00000000 a.u.
5202
mu(Y) = -0.00000 D = -6.83903702e-45 C*m = -0.00000000 a.u.
5203
mu(Z) = 0.59450 D = 1.98303668e-30 C*m = 0.23389396 a.u.
5204
|mu| = 0.59450 D = 1.98303668e-30 C*m = 0.23389396 a.u.
5207
--------------------------------------------------------------
5208
*** Electronic angular momentum ***
5209
--------------------------------------------------------------
5211
-Coordinates of the reference point (a.u.) :
5213
-------------------- -------------------- --------------------
5214
0.0000000000 0.0000000000 0.0000000000
5216
-Electronic angular momentum (expectation values) :
5218
Lx = 0.00000000 a.u.
5219
Ly = 0.00000000 a.u.
5220
Lz = 0.00000000 a.u.
5223
--------------------------------------------------------------
5224
*** Electrostatic properties at atomic centers ***
5225
--------------------------------------------------------------
5227
-Coordinates of atomic centers (a.u.):
5229
--- ------ -------------------- -------------------- --------------------
5230
1 6 0.0000000000 0.0000000000 -0.1204234125
5231
2 1 0.0000000000 1.8898306697 0.7169304711
5232
3 1 0.0000000000 -1.8898306697 0.7169304711
5235
-Electrostatic potential and electric field (a.u.) :
5238
------ ------------ ------------ ------------ ------------
5239
1 -14.72512459 0.00000000 -0.00000000 0.00344326
5240
2 -1.05827897 0.00000000 0.01571708 0.00615092
5241
3 -1.05827897 0.00000000 -0.01571708 0.00615092
5244
-Electric field gradient (regular form) (a.u.):
5247
------ -------------------- -------------------- --------------------
5248
1 -506.27524983 -506.17410393 -506.44683077
5249
2 -1.32872867 -1.75595183 -1.42173813
5250
3 -1.32872867 -1.75595183 -1.42173813
5253
------ -------------------- -------------------- --------------------
5254
1 0.00000000 0.00000000 -0.00000000
5255
2 0.00000000 0.00000000 0.57832577
5256
3 0.00000000 0.00000000 -0.57832577
5259
-Electric field gradient (traceless tensor form) (a.u.):
5261
Center XX - RR/3 YY - RR/3 ZZ - RR/3
5262
------ -------------------- -------------------- --------------------
5263
1 0.02347835 0.12462424 -0.14810259
5264
2 0.17341087 -0.25381229 0.08040141
5265
3 0.17341087 -0.25381229 0.08040141
5268
------ -------------------- -------------------- --------------------
5269
1 0.00000000 0.00000000 -0.00000000
5270
2 0.00000000 0.00000000 0.57832577
5271
3 0.00000000 0.00000000 -0.57832577
5274
-Electron density (a.u.):
5277
------ --------------------
5283
--------------------------------------------------------------
5284
*** Miscellaneous properties ***
5285
--------------------------------------------------------------
5287
-Relativistic MVD one-electron corrections to the energy (a.u.):
5289
Mass-velocity (p^4) term : -0.075419842038345
5290
One-electron Darwin term : 0.060722461119184
5291
Total one-electron MVD terms : -0.014697380919161
5293
******************************************************************************
5294
tstop called on augustus.chemistry.gatech.edu
5295
Wed Mar 12 18:28:07 2008
5297
user time = 0.01 seconds = 0.00 minutes
5298
system time = 0.00 seconds = 0.00 minutes
5299
total time = 0 seconds = 0.00 minutes
5300
******************************************************************************
5301
tstart called on augustus.chemistry.gatech.edu
5302
Wed Mar 12 18:28:07 2008
3912
5305
**************************************************
4231
SCF total energy = -38.921394733475
4232
kinetic energy = 38.846234592203
4233
nuc. attr. energy = -102.586763586087
4234
elec. rep. energy = 24.819134260410
4235
potential energy = -77.767629325678
4236
virial theorem = 1.998068924770
5629
* SCF total energy = -38.921394733562
5630
kinetic energy = 38.846234591684
5631
nuc. attr. energy = -102.586763581752
5632
elec. rep. energy = 24.819134256506
5633
potential energy = -77.767629325246
5634
virial theorem = 1.998068924755
4237
5635
wavefunction norm = 1.000000000000
4238
5636
******************************************************************************
4239
tstop called on boromir.chem
4240
Sat Aug 30 12:33:14 2003
5637
tstop called on augustus.chemistry.gatech.edu
5638
Wed Mar 12 18:28:08 2008
4242
5640
user time = 0.01 seconds = 0.00 minutes
4243
system time = 0.01 seconds = 0.00 minutes
5641
system time = 0.00 seconds = 0.00 minutes
4244
5642
total time = 0 seconds = 0.00 minutes
4245
5643
******************************************************************************
4246
tstart called on boromir.chem
4247
Sat Aug 30 12:33:14 2003
5644
tstart called on augustus.chemistry.gatech.edu
5645
Wed Mar 12 18:28:08 2008
4250
5648
**************************************************
4251
* TRANSQT: Program to transform integrals from *
5649
* TRANSQT2: Program to transform integrals from *
4252
5650
* the SO basis to the MO basis. *
4254
5652
* Daniel, David, & Justin *
4256
5653
**************************************************
4259
5657
-----------------
4261
Reference orbitals = ROHF
4265
Delete Restricted Docc = No
4267
Memory (Mbytes) = 256.0
4269
First Tmp File = 150
4271
Source TEI File = 33
4280
Frozen Core OEI file = 35
4281
Sorted TEI file = 72
4282
Delete TEI source file = Yes
4283
Add TPDM Ref Part = No
4284
Do Bare OEI tranform = Yes
4285
Do FZC OEI tranform = Yes
4290
Print Sorted TE Ints = No
4291
Print Sorted OE Ints = No
4293
Check C Orthonormality = No
4298
Chkpt File Parameters:
4300
Number of irreps = 4
4304
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
4305
----- ----- ----- ------ ------ ------ ------ ------
4311
Nuclear Repulsion Energy = 6.0699976903
4312
Total SCF Energy = -38.9213947335
4314
Reading one-electron integrals...done.
4316
Pre-sorting two-electron ints...
4319
Frozen core energy = 0.000000000000000
4320
Transforming two-electron ints...
4322
Sorting half-transformed integrals...
4323
Finished half-transform...
4324
Working on second half...
4326
Transformation finished.
4327
Two-electron integrals written to file72.
4329
Transforming one-electron integrals...
4330
One-electron integrals written to file 35.
4331
Frozen-core operator written to file 35.
4332
******************************************************************************
4333
tstop called on boromir.chem
4334
Sat Aug 30 12:33:16 2003
4336
user time = 0.17 seconds = 0.00 minutes
4337
system time = 1.38 seconds = 0.02 minutes
4338
total time = 2 seconds = 0.03 minutes
4339
******************************************************************************
4340
tstart called on boromir.chem
4341
Sat Aug 30 12:33:16 2003
5658
Wave function = CCSD
5662
Reference wfn = ROHF
5664
Delete TEI File = Yes
5665
Memory (Mbytes) = 256.0
5669
--------------------
5670
Number of irreps = 4
5673
Number of active MOs = 24
5675
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
5676
----- ----- ------ ------ ------ ------ ------
5682
Nuclear Rep. energy (chkpt) = 6.06999768850057
5683
SCF energy (chkpt) = -38.92139473356224
5685
Presorting SO-basis two-electron integrals.
5686
Sorting File: SO Ints (pq,rs) nbuckets = 1
5687
Frozen-core energy = 0.000000000000000
5688
Starting first half-transformation.
5689
Sorting half-transformed integrals.
5690
Starting second half-transformation.
5691
Two-electron integral transformation complete.
5692
******************************************************************************
5693
tstop called on augustus.chemistry.gatech.edu
5694
Wed Mar 12 18:28:09 2008
5696
user time = 0.02 seconds = 0.00 minutes
5697
system time = 0.01 seconds = 0.00 minutes
5698
total time = 1 seconds = 0.02 minutes
5699
******************************************************************************
5700
tstart called on augustus.chemistry.gatech.edu
5701
Wed Mar 12 18:28:09 2008
4344
5704
**************************
4376
Nuclear Rep. energy (chkpt) = 6.06999769030472
4377
SCF energy (chkpt) = -38.92139473347492
4379
Size of <ab|cd> integrals: 0.019 (MW) / 0.150 (MB)
4380
Size of <ia|bc> integrals: 0.005 (MW) / 0.041 (MB)
4381
Size of Tijab amplitudes: 0.002 (MW) / 0.012 (MB)
4383
One-electron energy = -63.74052899388447
4384
Two-electron (AA) energy = 10.60927102122119
4385
Two-electron (BB) energy = 3.36765485453949
4386
Two-electron (AB) energy = 11.76067363222446
4387
Two-electron energy = 18.74913657010480
5737
Nuclear Rep. energy (chkpt) = 6.06999768850057
5738
SCF energy (chkpt) = -38.92139473356224
5740
Size of irrep 0 of <ab|cd> integrals: 0.019 (MW) / 0.150 (MB)
5741
Size of irrep 1 of <ab|cd> integrals: 0.007 (MW) / 0.056 (MB)
5742
Size of irrep 2 of <ab|cd> integrals: 0.009 (MW) / 0.074 (MB)
5743
Size of irrep 3 of <ab|cd> integrals: 0.015 (MW) / 0.123 (MB)
5744
Total: 0.050 (MW) / 0.403 (MB)
5746
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.041 (MB)
5747
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.011 (MB)
5748
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.018 (MB)
5749
Size of irrep 3 of <ia|bc> integrals: 0.004 (MW) / 0.029 (MB)
5750
Total: 0.012 (MW) / 0.098 (MB)
5752
Size of irrep 0 of tIjAb amplitudes: 0.002 (MW) / 0.012 (MB)
5753
Size of irrep 1 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
5754
Size of irrep 2 of tIjAb amplitudes: 0.001 (MW) / 0.005 (MB)
5755
Size of irrep 3 of tIjAb amplitudes: 0.001 (MW) / 0.006 (MB)
5756
Total: 0.003 (MW) / 0.024 (MB)
5759
Sorting File: A <ij|kl> nbuckets = 1
5760
Sorting File: B <ab|cd> nbuckets = 1
5761
Sorting File: C <ia|jb> nbuckets = 1
5762
Sorting File: D <ij|ab> nbuckets = 1
5763
Sorting File: E <ai|jk> nbuckets = 1
5764
Sorting File: F <ia|bc> nbuckets = 1
5765
Sorting File: F <ai|bc> nbuckets = 1
5766
One-electron energy = -63.74052899006842
5767
Two-electron (AA) energy = 10.60927102006788
5768
Two-electron (BB) energy = 3.36765485412660
5769
Two-electron (AB) energy = 11.76067363090833
5770
Two-electron energy = 18.74913656800557
4388
5771
Frozen-core energy (transqt) = 0.00000000000000
4389
Reference energy = -38.92139473347494
5772
Reference energy = -38.92139473356228
4390
5773
******************************************************************************
4391
tstop called on boromir.chem
4392
Sat Aug 30 12:33:16 2003
5774
tstop called on augustus.chemistry.gatech.edu
5775
Wed Mar 12 18:28:09 2008
4394
user time = 0.06 seconds = 0.00 minutes
5777
user time = 0.03 seconds = 0.00 minutes
4395
5778
system time = 0.02 seconds = 0.00 minutes
4396
5779
total time = 0 seconds = 0.00 minutes
4397
5780
******************************************************************************
4398
tstart called on boromir.chem
4399
Sat Aug 30 12:33:16 2003
5781
tstart called on augustus.chemistry.gatech.edu
5782
Wed Mar 12 18:28:09 2008
4401
5784
**************************
4417
5800
Convergence = 1.0e-07
4421
5803
AO Basis = NONE
4422
5805
Cache Level = 2
4423
5806
Cache Type = LOW
4424
5807
Print Level = 0
4425
5809
# Amps to Print = 10
4426
5810
Print MP2 Amps? = No
4427
5811
Analyze T2 Amps = No
5812
Print Pair Ener = No
4429
5815
Using old T1 amplitudes.
4430
5816
Using old T2 amplitudes.
4431
Solving CCSD Equations
4432
----------------------
5817
Solving CC Amplitude Equations
5818
------------------------------
4433
5819
Iter Energy RMS T1Diag D1Diag New D1Diag
4434
5820
---- --------------------- --------- ---------- ---------- ----------
4435
0 -0.120484003612388 0.000e+00 0.007646 0.010440 0.014764
4436
1 -0.120484081551687 4.167e-06 0.007646 0.010440 0.014764
4437
2 -0.120484088873585 1.091e-06 0.007646 0.010440 0.014765
4438
3 -0.120484094540887 3.123e-07 0.007646 0.010440 0.014765
4439
4 -0.120484097779191 1.289e-07 0.007646 0.010440 0.014765
4440
5 -0.120484098438077 4.279e-08 0.007646 0.010440 0.014765
5821
0 -0.120484003551197 0.000e+00 0.007646 0.010440 0.014764
5822
1 -0.120484081468352 4.167e-06 0.007646 0.010440 0.014764
5823
2 -0.120484088787981 1.091e-06 0.007646 0.010440 0.014765
5824
3 -0.120484094454313 3.122e-07 0.007646 0.010440 0.014765
5825
4 -0.120484097692220 1.289e-07 0.007646 0.010440 0.014765
5826
5 -0.120484098351036 4.278e-08 0.007646 0.010440 0.014765
4442
5828
Iterations converged.
4445
5831
Largest TIA Amplitudes:
4450
5836
4 17 0.0144283472
4457
5843
Largest Tia Amplitudes:
4465
5851
1 5 0.0062582132
4469
5855
Largest TIJAB Amplitudes:
4470
3 2 11 2 0.0355464244
4471
3 2 12 4 0.0234393088
4472
4 3 9 1 0.0234067539
4473
4 3 17 11 0.0205295248
5856
3 2 11 2 0.0355464242
5857
3 2 12 4 -0.0234393087
5858
4 3 9 1 -0.0234067538
5859
4 3 17 11 -0.0205295248
4474
5860
4 3 15 11 -0.0202230634
4475
4 2 17 1 0.0163482391
4476
3 1 11 0 -0.0158300797
4477
4 2 15 1 -0.0154669658
5861
4 2 17 1 0.0163482392
5862
3 1 11 0 -0.0158300798
5863
4 2 15 1 0.0154669660
4478
5864
3 1 11 3 0.0152706290
4479
4 2 16 2 -0.0142845959
5865
4 2 16 2 -0.0142845960
4481
5867
Largest Tijab Amplitudes:
4482
4 1 14 9 -0.0109323698
4483
4 1 16 8 -0.0078999110
5868
4 1 14 9 0.0109323698
5869
4 1 16 8 0.0078999111
4484
5870
4 1 15 0 -0.0075183231
4485
5871
4 1 17 8 0.0062490175
4486
5872
4 1 15 3 0.0061540240
4487
4 1 16 0 0.0060550252
4488
4 1 17 3 -0.0059665825
4489
4 1 15 8 -0.0051258972
4490
4 1 18 8 0.0042588877
4491
4 1 17 0 0.0041811177
5873
4 1 16 0 0.0060550253
5874
4 1 17 3 0.0059665825
5875
4 1 15 8 0.0051258972
5876
4 1 18 8 -0.0042588877
5877
4 1 17 0 -0.0041811176
4493
5879
Largest TIjAb Amplitudes:
4494
4 4 1 1 -0.0356495488
5880
4 4 1 1 -0.0356495483
4495
5881
4 4 17 17 -0.0346829401
4496
3 1 1 14 -0.0322713045
4497
3 1 0 14 0.0313844616
5882
3 1 1 14 -0.0322713043
5883
3 1 0 14 -0.0313844614
4498
5884
3 1 12 8 0.0280661840
4499
2 1 4 8 -0.0277846761
4500
2 1 12 14 0.0266385194
4501
4 4 15 15 -0.0265170532
4502
4 1 9 14 0.0261334341
5885
2 1 4 8 0.0277846761
5886
2 1 12 14 0.0266385193
5887
4 4 15 15 -0.0265170534
5888
4 1 9 14 -0.0261334340
4503
5889
3 1 11 0 -0.0261271601
4505
SCF energy (chkpt) = -38.921394733474919
4506
Reference energy (file100) = -38.921394733474941
4507
CCSD correlation energy = -0.120484098438077
4508
Total CCSD energy = -39.041878831913017
4510
******************************************************************************
4511
tstop called on boromir.chem
4512
Sat Aug 30 12:33:17 2003
4514
user time = 0.51 seconds = 0.01 minutes
4515
system time = 0.37 seconds = 0.01 minutes
4516
total time = 1 seconds = 0.02 minutes
4517
******************************************************************************
4518
tstart called on boromir.chem
4519
Sat Aug 30 12:33:17 2003
5891
SCF energy (chkpt) = -38.921394733562245
5892
Reference energy (file100) = -38.921394733562281
5893
CCSD correlation energy = -0.120484098351036
5894
* CCSD total energy = -39.041878831913316
5896
******************************************************************************
5897
tstop called on augustus.chemistry.gatech.edu
5898
Wed Mar 12 18:28:09 2008
5900
user time = 0.19 seconds = 0.00 minutes
5901
system time = 0.06 seconds = 0.00 minutes
5902
total time = 0 seconds = 0.00 minutes
5903
******************************************************************************
5904
tstart called on augustus.chemistry.gatech.edu
5905
Wed Mar 12 18:28:09 2008
4522
5908
**************************
4542
5928
**************************
4545
Nuclear Rep. energy (chkpt) = 6.069997690304723
5931
Nuclear Rep. energy (chkpt) = 6.069997688500573
4546
5932
Reference (chkpt) = 1
4547
SCF energy (chkpt) = -38.921394733474919
4548
Reference energy (CC_INFO) = -38.921394733474941
4549
CCSD energy (CC_INFO) = -0.120484098438077
4550
Total CCSD energy (CC_INFO) = -39.041878831913017
5933
SCF energy (chkpt) = -38.921394733562245
5934
Reference energy (CC_INFO) = -38.921394733562281
5935
CCSD energy (CC_INFO) = -0.120484098351036
5936
Total CCSD energy (CC_INFO) = -39.041878831913316
4552
5938
Input parameters:
4553
5939
-----------------
4555
Convergence = 1.0e-07
4559
Excited State Computation = No
4560
States sought per irrep = A1 0, A2 0, B1 1, B2 0,
4561
Ls sought per irrep = A1 1, A2 0, B1 0, B2 0, Local CC = No
4563
Symmetry of excited state: B1
4564
Symmetry of right eigenvector: A1
5941
Convergence = 1.0e-07
5949
Paramaters for left-handed eigenvectors:
5950
Irr Root Ground-State? EOM energy R0
5951
1 0 0 Yes 0.0000000000 1.0000000000
5952
Labels for eigenvector 1:
5953
LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
5954
Symmetry of left-hand state: B1
5955
Symmetry of left-hand eigenvector: A1
5956
Using old L1 amplitudes.
5957
Using old L2 amplitudes.
4566
5959
Solving Lambda Equations
4567
5960
------------------------
4568
5961
Iter PseudoEnergy or Norm RMS
4569
5962
---- --------------------- --------
4570
0 -0.116589579903212 0.000e+00
4571
1 -0.114173347808260 5.850e-03
4572
2 -0.113631776154238 1.666e-03
4573
3 -0.113569098174562 5.926e-04
4574
4 -0.113572761074902 1.730e-04
4575
5 -0.113571163807166 5.822e-05
4576
6 -0.113570001882883 1.862e-05
4577
7 -0.113569746737524 6.294e-06
4578
8 -0.113569721660980 1.970e-06
4579
9 -0.113569721677221 6.010e-07
4580
10 -0.113569723828715 1.693e-07
4581
11 -0.113569724103011 4.661e-08
5963
0 -0.113569703892401 0.000e+00
5964
1 -0.113569728680769 3.932e-06
5965
2 -0.113569721922704 1.097e-06
5966
3 -0.113569721709873 2.990e-07
5967
4 -0.113569723109901 1.174e-07
5968
5 -0.113569723592103 3.982e-08
5970
Largest LIA Amplitudes:
5982
Largest Lia Amplitudes:
5994
Largest LIJAB Amplitudes:
5995
3 2 11 2 0.0350051021
5996
3 2 12 4 -0.0229601618
5997
4 3 9 1 -0.0227313211
5998
4 3 17 11 -0.0200846302
5999
4 3 15 11 -0.0196062312
6000
4 2 17 1 0.0161075510
6001
3 1 11 0 -0.0153407232
6002
4 2 15 1 0.0152510188
6003
3 1 11 3 0.0151660863
6004
4 2 17 2 0.0139787168
6006
Largest Lijab Amplitudes:
6007
4 1 14 9 0.0104034762
6008
4 1 16 8 0.0075312232
6009
4 1 15 0 -0.0069015345
6010
4 1 17 8 0.0061138703
6011
4 1 16 0 0.0059557934
6012
4 1 15 3 0.0058080286
6013
4 1 17 3 0.0056136833
6014
4 1 15 8 0.0050966621
6015
4 1 18 8 -0.0040042170
6016
4 1 17 0 -0.0037345648
6018
Largest LIjAb Amplitudes:
6019
4 4 1 1 -0.0344317889
6020
4 4 17 17 -0.0339737376
6021
3 1 1 14 -0.0308347833
6022
3 1 0 14 -0.0299116050
6023
3 1 12 8 0.0272125119
6024
2 1 4 8 0.0268821593
6025
4 4 15 15 -0.0260761170
6026
2 1 12 14 0.0257219033
6027
3 1 11 0 -0.0256804990
6028
4 1 9 14 -0.0252201574
4583
6030
Iterations converged.
4585
Overlap <L|e^T> = 0.94609980132
4586
Overlap <L|e^T> = 0.94609980132
6032
Overlap <L|e^T> = 0.94609980419
4587
6033
******************************************************************************
4588
tstop called on boromir.chem
4589
Sat Aug 30 12:33:19 2003
6034
tstop called on augustus.chemistry.gatech.edu
6035
Wed Mar 12 18:28:09 2008
4591
user time = 0.76 seconds = 0.01 minutes
4592
system time = 0.58 seconds = 0.01 minutes
4593
total time = 2 seconds = 0.03 minutes
6037
user time = 0.09 seconds = 0.00 minutes
6038
system time = 0.04 seconds = 0.00 minutes
6039
total time = 0 seconds = 0.00 minutes
4594
6040
******************************************************************************
4595
tstart called on boromir.chem
4596
Sat Aug 30 12:33:19 2003
6041
tstart called on augustus.chemistry.gatech.edu
6042
Wed Mar 12 18:28:09 2008
4599
6045
**************************
4603
6049
**************************
4606
Nuclear Rep. energy (chkpt) = 6.069997690304723
4607
SCF energy (chkpt) = -38.921394733474919
4608
Reference energy (file100) = -38.921394733474941
4609
CCSD energy (file100) = -0.120484098438077
4610
Total CCSD energy (file100) = -39.041878831913017
6052
Nuclear Rep. energy (chkpt) = 6.069997688500573
6053
SCF energy (chkpt) = -38.921394733562245
6054
Reference energy (file100) = -38.921394733562281
6055
CCSD energy (CC_INFO) = -0.120484098351036
6056
Total CCSD energy (CC_INFO) = -39.041878831913316
4612
6058
Input parameters:
4613
6059
-----------------
4620
Trace of onepdm = -0.000000000000000
6068
Number of States = 1
6070
Ground? State EOM Energy R0
6071
Yes 0A1 0.0000000000 1.00000000
4622
6073
Energies re-computed from CC density:
4623
6074
-------------------------------------
4624
One-electron energy = 0.138392414429153
4625
IJKL energy = 0.027872362594842
4626
IJKA energy = 0.000000945355909
4627
IJAB energy = -0.227206435668754
4628
IBJA energy = -0.092071183653500
4629
CIAB energy = 0.000161027488028
4630
ABCD energy = 0.032366769760292
4631
Total two-electron energy = -0.258876514123183
4632
CCSD correlation energy = -0.120484099694030
4633
Total CCSD energy = -39.041878833168973
6075
One-electron energy = 0.138392411673730
6076
IJKL energy = 0.027872362249039
6077
IJKA energy = 0.000000945353408
6078
IJAB energy = -0.227206435228053
6079
IBJA energy = -0.092071180781851
6080
CIAB energy = 0.000161027810356
6081
ABCD energy = 0.032366769373315
6082
Total two-electron energy = -0.258876511223786
6083
CCSD correlation energy = -0.120484099550056
6084
Total CCSD energy = -39.041878833112335
4635
6086
Virial Theorem Data:
4636
6087
--------------------
4637
Kinetic energy (ref) = 38.846234592202606
4638
Kinetic energy (corr) = 0.104185597245331
4639
Kinetic energy (total) = 38.950420189447939
4640
-V/T (ref) = 2.001934811496181
4641
-V/T (corr) = 2.156437181565190
4642
-V/T (total) = 2.002348078455130
6088
Kinetic energy (ref) = 38.846234591683611
6089
Kinetic energy (corr) = 0.104185606993766
6090
Kinetic energy (total) = 38.950420198677378
6091
-V/T (ref) = 2.001934811511815
6092
-V/T (corr) = 2.156437072524277
6093
-V/T (total) = 2.002348078217627
4644
6095
Energies re-computed from Fock-adjusted CC density:
4645
6096
---------------------------------------------------
4646
One-electron energy = 0.084380354830653
4647
IJKL energy = -0.353624143731794
4648
IJKA energy = 0.013007650657662
4649
IJAB energy = -0.227206435668754
4650
IBJA energy = 0.330430676969829
4651
CIAB energy = 0.000161027488028
4652
ABCD energy = 0.032366769760292
4653
Total two-electron energy = -0.204864454524737
4654
CCSD correlation energy = -0.120484099694083
4655
Total CCSD energy = -39.041878833169022
6097
One-electron energy = 0.084380356558905
6098
IJKL energy = -0.353624130407687
6099
IJKA energy = 0.013007647484899
6100
IJAB energy = -0.227206435228053
6101
IBJA energy = 0.330430664858171
6102
CIAB energy = 0.000161027810356
6103
ABCD energy = 0.032366769373315
6104
Total two-electron energy = -0.204864456108999
6105
CCSD correlation energy = -0.120484099550094
6106
Total CCSD energy = -39.041878833112371
4657
6108
Energies re-computed from Mulliken density:
4658
6109
-------------------------------------------
4659
One-electron energy = 0.084380354830653
4660
IJKL energy = -0.353624143731794
4661
IJKA energy = 0.013007650657662
4662
IJAB energy = -0.220750755960092
4663
IBJA energy = 0.323974997261167
4664
CIAB energy = 0.000161027488028
4665
ABCD energy = 0.032366769760292
4666
Total two-electron energy = -0.204864454524737
4667
CCSD correlation energy = -0.120484099694083
4668
Total CCSD energy = -39.041878833169022
4669
******************************************************************************
4670
tstop called on boromir.chem
4671
Sat Aug 30 12:33:21 2003
4673
user time = 0.34 seconds = 0.01 minutes
4674
system time = 0.33 seconds = 0.01 minutes
4675
total time = 2 seconds = 0.03 minutes
4676
******************************************************************************
4677
tstart called on boromir.chem
4678
Sat Aug 30 12:33:21 2003
6110
One-electron energy = 0.084380356558905
6111
IJKL energy = -0.353624130407687
6112
IJKA energy = 0.013007647484899
6113
IJAB energy = -0.220750754912183
6114
IBJA energy = 0.323974984542301
6115
CIAB energy = 0.000161027810356
6116
ABCD energy = 0.032366769373315
6117
Total two-electron energy = -0.204864456108999
6118
CCSD correlation energy = -0.120484099550094
6119
Total CCSD energy = -39.041878833112378
6120
******************************************************************************
6121
tstop called on augustus.chemistry.gatech.edu
6122
Wed Mar 12 18:28:10 2008
6124
user time = 0.10 seconds = 0.00 minutes
6125
system time = 0.10 seconds = 0.00 minutes
6126
total time = 1 seconds = 0.02 minutes
6127
******************************************************************************
6128
tstart called on augustus.chemistry.gatech.edu
6129
Wed Mar 12 18:28:10 2008
6131
**********************************************
6133
* A simple property program *
6134
* by a big TOOL fan *
6135
**********************************************
6138
TASKS to be performed :
6139
$One-particle density in MO basis in SQUARE form will be read from file73.
6140
$Only electric dipole moment will be computed.
6141
$Reference point for the electric multipole moments calculation is
6143
$Reference point for the electric angular momentum calculation is
6144
at (0.000000 0.000000 0.000000)
6145
$Electrostatic properties at the nuclei will be evaluated.
6147
Title : '3B1 CH2 cc-pVDZ/ROHF-CCSD Geometry Optimization'
6149
List of PARAMETERS :
6151
# of molecular orbitals = 24
6152
# of basis functions = 24
6153
# of atomic orbitals = 25
6156
# of unique shells = 12
6157
# of primitives = 31
6160
List of GRID PARAMETERS :
6161
GRID_ORIGIN = ( 0.00000 0.00000 0.00000 )
6162
GRID_STEP_X = ( 0.00000 0.00000 0.00000 )
6163
GRID_STEP_Y = ( 0.00000 0.00000 0.00000 )
6169
Densities available up to root 1
6170
** Analyzing density number 1 **
6171
--------------------------------------------------------------
6172
** Mulliken population analysis of one-particle density **
6173
--------------------------------------------------------------
6175
-Gross orbital populations :
6178
------ ---- --- -----------
6206
-Atomic bond populations :
6210
1 5.8150411 0.3651477 0.3651477
6211
2 0.3651477 0.8903525 -0.0271666
6212
3 0.3651477 -0.0271666 0.8903525
6215
-Gross atomic populations and net charges :
6217
Center Atomic Population Net Charge
6218
------ ----------------- ----------
6219
1 6.166655 -0.166655
6220
2 0.916672 +0.083328
6221
3 0.916672 +0.083328
6224
--------------------------------------------------------------
6225
*** Electric multipole moments ***
6226
--------------------------------------------------------------
6228
-Coordinates of the reference point (a.u.) :
6230
-------------------- -------------------- --------------------
6231
0.0000000000 0.0000000000 -0.0000000000
6233
-Electric dipole moment (expectation values) :
6235
mu(X) = 0.00000 D = 0.00000000e+00 C*m = 0.00000000 a.u.
6236
mu(Y) = 0.00000 D = 1.31191850e-44 C*m = 0.00000000 a.u.
6237
mu(Z) = 0.59449 D = 1.98300405e-30 C*m = 0.23389011 a.u.
6238
|mu| = 0.59449 D = 1.98300405e-30 C*m = 0.23389011 a.u.
6241
--------------------------------------------------------------
6242
*** Electronic angular momentum ***
6243
--------------------------------------------------------------
6245
-Coordinates of the reference point (a.u.) :
6247
-------------------- -------------------- --------------------
6248
0.0000000000 0.0000000000 0.0000000000
6250
-Electronic angular momentum (expectation values) :
6252
Lx = 0.00000000 a.u.
6253
Ly = 0.00000000 a.u.
6254
Lz = 0.00000000 a.u.
6257
--------------------------------------------------------------
6258
*** Electrostatic properties at atomic centers ***
6259
--------------------------------------------------------------
6261
-Coordinates of atomic centers (a.u.):
6263
--- ------ -------------------- -------------------- --------------------
6264
1 6 0.0000000000 0.0000000000 -0.1204189696
6265
2 1 0.0000000000 1.8898442074 0.7169040207
6266
3 1 0.0000000000 -1.8898442074 0.7169040207
6269
-Electrostatic potential and electric field (a.u.) :
6272
------ ------------ ------------ ------------ ------------
6273
1 -14.72512508 0.00000000 0.00000000 0.00344235
6274
2 -1.05827766 0.00000000 0.01571628 0.00615175
6275
3 -1.05827766 0.00000000 -0.01571628 0.00615175
6278
-Electric field gradient (regular form) (a.u.):
6281
------ -------------------- -------------------- --------------------
6282
1 -506.27524974 -506.17410422 -506.44682355
6283
2 -1.32872613 -1.75595419 -1.42173007
6284
3 -1.32872613 -1.75595419 -1.42173007
6287
------ -------------------- -------------------- --------------------
6288
1 0.00000000 0.00000000 0.00000000
6289
2 0.00000000 0.00000000 0.57830818
6290
3 0.00000000 0.00000000 -0.57830818
6293
-Electric field gradient (traceless tensor form) (a.u.):
6295
Center XX - RR/3 YY - RR/3 ZZ - RR/3
6296
------ -------------------- -------------------- --------------------
6297
1 0.02347610 0.12462161 -0.14809771
6298
2 0.17341067 -0.25381740 0.08040673
6299
3 0.17341067 -0.25381740 0.08040673
6302
------ -------------------- -------------------- --------------------
6303
1 0.00000000 0.00000000 0.00000000
6304
2 0.00000000 0.00000000 0.57830818
6305
3 0.00000000 0.00000000 -0.57830818
6308
-Electron density (a.u.):
6311
------ --------------------
6317
--------------------------------------------------------------
6318
*** Miscellaneous properties ***
6319
--------------------------------------------------------------
6321
-Relativistic MVD one-electron corrections to the energy (a.u.):
6323
Mass-velocity (p^4) term : -0.075419841872693
6324
One-electron Darwin term : 0.060722460729082
6325
Total one-electron MVD terms : -0.014697381143611
6327
******************************************************************************
6328
tstop called on augustus.chemistry.gatech.edu
6329
Wed Mar 12 18:28:10 2008
6331
user time = 0.01 seconds = 0.00 minutes
6332
system time = 0.00 seconds = 0.00 minutes
6333
total time = 0 seconds = 0.00 minutes
6334
******************************************************************************
6335
tstart called on augustus.chemistry.gatech.edu
6336
Wed Mar 12 18:28:10 2008
4681
6339
**************************************************
added
removed
tests/cc14/output.ref
