432
436
2-e energy = 88.305556
436
440
Time after variat. SCF: 0.1
437
441
Time prior to 1st pass: 0.1
439
443
Grid_pts file = ./ch3f_trans_cosmo.gridpts.0
440
444
Record size in doubles = 12289 No. of grid_pts per rec = 3070
441
Max. records in memory = 18 Max. recs in file = 76196
445
Max. records in memory = 18 Max. recs in file = 20164
447
Grid integrated density: 17.999997891460
448
Requested integration accuracy: 0.10E-06
444
450
Memory utilization after 1st SCF pass:
445
Heap Space remaining (MW): 12.88 12883928
451
Heap Space remaining (MW): 12.88 12883771
446
452
Stack Space remaining (MW): 13.11 13106861
448
454
convergence iter energy DeltaE RMS-Dens Diis-err time
449
455
---------------- ----- ----------------- --------- --------- --------- ------
451
d= 0,ls=0.0,diis 1 -139.7045874944 -1.77D+02 1.78D-02 5.05D-01 0.3
452
d= 0,ls=0.0,diis 2 -139.6932261798 1.14D-02 1.02D-02 6.68D-01 0.4
453
d= 0,ls=0.0,diis 3 -139.7494354638 -5.62D-02 1.59D-03 3.42D-02 0.6
454
d= 0,ls=0.0,diis 4 -139.7513770316 -1.94D-03 6.05D-04 1.59D-03 0.7
455
d= 0,ls=0.0,diis 5 -139.7515473825 -1.70D-04 1.23D-04 7.02D-05 0.9
456
d= 0,ls=0.0,diis 6 -139.7515542171 -6.83D-06 5.16D-06 8.52D-08 1.0
457
d= 0,ls=0.0,diis 7 -139.7515542264 -9.25D-09 3.75D-07 1.74D-10 1.2
457
d= 0,ls=0.0,diis 1 -139.7045925577 -1.77D+02 1.78D-02 5.05D-01 0.5
458
Grid integrated density: 17.999997938066
459
Requested integration accuracy: 0.10E-06
460
d= 0,ls=0.0,diis 2 -139.6932238079 1.14D-02 1.02D-02 6.68D-01 0.9
461
d= 0,ls=0.0,diis 3 -139.7494357039 -5.62D-02 1.59D-03 3.42D-02 1.2
462
d= 0,ls=0.0,diis 4 -139.7513769874 -1.94D-03 6.05D-04 1.59D-03 1.6
463
d= 0,ls=0.0,diis 5 -139.7515473668 -1.70D-04 1.23D-04 7.02D-05 2.0
465
d= 0,ls=0.0,diis 6 -139.7515542046 -6.84D-06 5.14D-06 8.51D-08 2.3
466
d= 0,ls=0.0,diis 7 -139.7515542138 -9.24D-09 3.97D-07 1.74D-10 2.7
459
468
Memory utilization after 1st SCF pass:
460
Heap Space remaining (MW): 12.88 12883928
469
Heap Space remaining (MW): 12.88 12883477
461
470
Stack Space remaining (MW): 13.11 13106861
463
472
convergence iter energy DeltaE RMS-Dens Diis-err time
464
473
---------------- ----- ----------------- --------- --------- --------- ------
465
474
COSMO solvation phase
466
d= 0,ls=0.0,diis 1 -139.7567614352 -5.21D-03 2.73D-03 2.13D-03 1.4
467
d= 0,ls=0.0,diis 2 -139.7573385326 -5.77D-04 5.12D-04 1.66D-03 1.7
468
d= 0,ls=0.0,diis 3 -139.7574475488 -1.09D-04 1.61D-04 2.50D-04 1.9
469
d= 0,ls=0.0,diis 4 -139.7574624218 -1.49D-05 4.78D-05 5.41D-06 2.2
470
d= 0,ls=0.0,diis 5 -139.7574626733 -2.51D-07 1.62D-05 1.77D-06 2.4
471
d= 0,ls=0.0,diis 6 -139.7574629293 -2.56D-07 7.25D-07 1.24D-09 2.7
472
d= 0,ls=0.0,diis 7 -139.7574629268 2.53D-09 1.01D-07 8.33D-12 2.9
475
Total DFT energy = -139.757462926804
476
One electron energy = -266.797218196379
477
Coulomb energy = 106.569729003076
478
Exchange-Corr. energy = -17.043435969097
475
d= 0,ls=0.0,diis 1 -139.7564685473 -4.91D-03 2.64D-03 1.98D-03 3.1
476
d= 0,ls=0.0,diis 2 -139.7570061199 -5.38D-04 4.96D-04 1.56D-03 3.5
477
d= 0,ls=0.0,diis 3 -139.7571084596 -1.02D-04 1.52D-04 2.29D-04 3.8
478
d= 0,ls=0.0,diis 4 -139.7571221782 -1.37D-05 4.58D-05 4.97D-06 4.2
479
d= 0,ls=0.0,diis 5 -139.7571225997 -4.21D-07 1.56D-05 1.64D-06 4.6
480
d= 0,ls=0.0,diis 6 -139.7571227921 -1.92D-07 6.78D-07 1.18D-09 5.0
481
d= 0,ls=0.0,diis 7 -139.7571227927 -5.76D-10 4.90D-08 5.07D-12 5.4
484
Total DFT energy = -139.757122792684
485
One electron energy = -266.760482474248
486
Coulomb energy = 106.564725868268
487
Exchange-Corr. energy = -17.043245766170
479
488
Nuclear repulsion energy = 37.417402594906
481
Numeric. integr. density = 18.000000076002
490
Numeric. integr. density = 18.000000045763
483
Total iterative time = 2.9s
492
Total iterative time = 5.3s
486
495
COSMO solvation results
487
496
-----------------------
489
gas phase energy = -139.7515542264
490
sol phase energy = -139.7574629268
491
(electrostatic) solvation energy = 0.0059087005 ( 3.71 kcal/mol)
498
gas phase energy = -139.7515542138
499
sol phase energy = -139.7571227927
500
(electrostatic) solvation energy = 0.0055685788 ( 3.49 kcal/mol)
493
502
DFT Final Molecular Orbital Analysis
494
503
------------------------------------
496
Vector 1 Occ=2.000000D+00 E=-2.464856D+01
505
Vector 1 Occ=2.000000D+00 E=-2.464670D+01
497
506
MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 1.2D-02
498
507
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
499
508
----- ------------ --------------- ----- ------------ ---------------
500
14 0.547666 2 F s 15 0.471991 2 F s
502
Vector 2 Occ=2.000000D+00 E=-1.023365D+01
509
14 0.547666 2 F s 15 0.471992 2 F s
511
Vector 2 Occ=2.000000D+00 E=-1.023266D+01
503
512
MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 2.8D-02
504
513
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
505
514
----- ------------ --------------- ----- ------------ ---------------
506
1 0.562835 1 C s 2 0.464022 1 C s
508
Vector 3 Occ=2.000000D+00 E=-1.197538D+00
515
1 0.562836 1 C s 2 0.464022 1 C s
517
Vector 3 Occ=2.000000D+00 E=-1.195662D+00
509
518
MO Center= 1.0D+00, 3.0D+00, 6.2D+00, r^2= 4.2D-01
510
519
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
511
520
----- ------------ --------------- ----- ------------ ---------------
512
19 0.575377 2 F s 23 0.461304 2 F s
515
Vector 4 Occ=2.000000D+00 E=-7.009853D-01
521
19 0.575338 2 F s 23 0.461120 2 F s
524
Vector 4 Occ=2.000000D+00 E=-6.998006D-01
516
525
MO Center= 1.0D+00, 3.0D+00, 5.1D+00, r^2= 1.3D+00
517
526
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
518
527
----- ------------ --------------- ----- ------------ ---------------
519
6 0.466516 1 C s 10 0.311181 1 C s
520
23 -0.221529 2 F s 19 -0.191536 2 F s
523
Vector 5 Occ=2.000000D+00 E=-4.857867D-01
524
MO Center= 1.0D+00, 3.0D+00, 5.9D+00, r^2= 1.3D+00
525
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
526
----- ------------ --------------- ----- ------------ ---------------
527
22 0.355230 2 F pz 26 0.328044 2 F pz
528
18 0.248961 2 F pz 9 -0.244002 1 C pz
531
Vector 6 Occ=2.000000D+00 E=-4.849068D-01
528
6 0.466561 1 C s 10 0.310951 1 C s
529
23 -0.221377 2 F s 19 -0.191589 2 F s
532
Vector 5 Occ=2.000000D+00 E=-4.841252D-01
533
MO Center= 9.8D-01, 3.0D+00, 5.9D+00, r^2= 1.3D+00
534
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
535
----- ------------ --------------- ----- ------------ ---------------
536
22 0.355278 2 F pz 26 0.327691 2 F pz
537
18 0.248978 2 F pz 9 -0.244220 1 C pz
540
Vector 6 Occ=2.000000D+00 E=-4.834583D-01
541
MO Center= 8.9D-01, 3.0D+00, 5.5D+00, r^2= 1.4D+00
542
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
543
----- ------------ --------------- ----- ------------ ---------------
544
21 0.273753 2 F py 8 0.266490 1 C py
545
25 0.245590 2 F py 17 0.192738 2 F py
546
12 0.172980 1 C py 4 0.168697 1 C py
548
Vector 7 Occ=2.000000D+00 E=-4.834523D-01
532
549
MO Center= 1.1D+00, 3.0D+00, 5.5D+00, r^2= 1.4D+00
533
550
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
534
551
----- ------------ --------------- ----- ------------ ---------------
535
20 0.274787 2 F px 7 0.265594 1 C px
536
24 0.246962 2 F px 16 0.193525 2 F px
537
11 0.172500 1 C px 3 0.168074 1 C px
539
Vector 7 Occ=2.000000D+00 E=-4.848614D-01
540
MO Center= 9.0D-01, 3.0D+00, 5.5D+00, r^2= 1.4D+00
541
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
542
----- ------------ --------------- ----- ------------ ---------------
543
21 0.275089 2 F py 8 0.265793 1 C py
544
25 0.247206 2 F py 17 0.193734 2 F py
545
12 0.172818 1 C py 4 0.168174 1 C py
547
Vector 8 Occ=2.000000D+00 E=-3.448551D-01
552
20 0.273486 2 F px 7 0.266299 1 C px
553
24 0.245349 2 F px 16 0.192549 2 F px
554
11 0.172622 1 C px 3 0.168548 1 C px
556
Vector 8 Occ=2.000000D+00 E=-3.432812D-01
548
557
MO Center= 1.1D+00, 3.0D+00, 5.7D+00, r^2= 1.5D+00
549
558
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
550
559
----- ------------ --------------- ----- ------------ ---------------
551
24 0.379096 2 F px 20 0.354779 2 F px
552
16 0.256621 2 F px 28 -0.224185 3 H s
555
Vector 9 Occ=2.000000D+00 E=-3.447815D-01
560
24 0.379896 2 F px 20 0.355852 2 F px
561
16 0.257362 2 F px 28 -0.223900 3 H s
564
Vector 9 Occ=2.000000D+00 E=-3.432756D-01
556
565
MO Center= 8.7D-01, 3.0D+00, 5.7D+00, r^2= 1.5D+00
557
566
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
558
567
----- ------------ --------------- ----- ------------ ---------------
559
25 0.379100 2 F py 21 0.354693 2 F py
560
17 0.256570 2 F py 8 -0.206218 1 C py
561
31 -0.193625 4 H s 34 0.193826 5 H s
563
Vector 10 Occ=0.000000D+00 E= 6.128559D-02
568
25 0.379864 2 F py 21 0.355807 2 F py
569
17 0.257331 2 F py 8 -0.204761 1 C py
570
31 -0.193867 4 H s 34 0.193910 5 H s
572
Vector 10 Occ=0.000000D+00 E= 6.244533D-02
564
573
MO Center= 1.0D+00, 3.0D+00, 4.6D+00, r^2= 4.7D+00
565
574
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
566
575
----- ------------ --------------- ----- ------------ ---------------
567
10 1.813940 1 C s 29 -0.915807 3 H s
568
32 -0.910633 4 H s 35 -0.910638 5 H s
569
13 -0.507981 1 C pz 6 0.182670 1 C s
571
Vector 11 Occ=0.000000D+00 E= 1.010151D-01
576
10 1.817492 1 C s 29 -0.913661 3 H s
577
32 -0.911961 4 H s 35 -0.911961 5 H s
578
13 -0.504847 1 C pz 6 0.183283 1 C s
580
Vector 11 Occ=0.000000D+00 E= 1.024614D-01
572
581
MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 2.3D+00
573
582
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
574
583
----- ------------ --------------- ----- ------------ ---------------
575
13 1.057181 1 C pz 10 0.822489 1 C s
576
23 -0.826104 2 F s 26 0.498499 2 F pz
577
9 0.274338 1 C pz 22 0.211786 2 F pz
578
6 0.194523 1 C s 29 -0.172194 3 H s
579
19 -0.169814 2 F s 32 -0.167646 4 H s
581
Vector 12 Occ=0.000000D+00 E= 1.201348D-01
584
13 1.058473 1 C pz 23 -0.826638 2 F s
585
10 0.817422 1 C s 26 0.498502 2 F pz
586
9 0.274556 1 C pz 22 0.212092 2 F pz
587
6 0.194232 1 C s 19 -0.169600 2 F s
588
32 -0.169159 4 H s 35 -0.169159 5 H s
590
Vector 12 Occ=0.000000D+00 E= 1.212470D-01
582
591
MO Center= 1.7D+00, 3.0D+00, 4.5D+00, r^2= 4.3D+00
583
592
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
584
593
----- ------------ --------------- ----- ------------ ---------------
585
29 1.982372 3 H s 11 -1.079115 1 C px
586
32 -0.993569 4 H s 35 -0.995598 5 H s
587
7 -0.253986 1 C px 3 -0.176378 1 C px
589
Vector 13 Occ=0.000000D+00 E= 1.202825D-01
594
29 1.983657 3 H s 11 -1.078085 1 C px
595
32 -0.992276 4 H s 35 -0.992273 5 H s
596
7 -0.254422 1 C px 3 -0.176488 1 C px
598
Vector 13 Occ=0.000000D+00 E= 1.213471D-01
590
599
MO Center= 2.7D-01, 3.0D+00, 4.5D+00, r^2= 4.3D+00
591
600
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
592
601
----- ------------ --------------- ----- ------------ ---------------
593
32 1.720239 4 H s 35 -1.719060 5 H s
594
12 -1.077889 1 C py 8 -0.253655 1 C py
597
Vector 14 Occ=0.000000D+00 E= 3.128252D-01
602
32 1.718474 4 H s 35 -1.718476 5 H s
603
12 -1.079283 1 C py 8 -0.254352 1 C py
606
Vector 14 Occ=0.000000D+00 E= 3.140054D-01
607
MO Center= 1.2D+00, 3.0D+00, 5.0D+00, r^2= 2.9D+00
608
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
609
----- ------------ --------------- ----- ------------ ---------------
610
12 1.587685 1 C py 31 -1.134116 4 H s
611
34 1.134116 5 H s 25 -0.270016 2 F py
612
32 0.176984 4 H s 35 -0.176984 5 H s
614
Vector 15 Occ=0.000000D+00 E= 3.142512D-01
598
615
MO Center= 7.8D-01, 3.0D+00, 5.0D+00, r^2= 2.9D+00
599
616
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
600
617
----- ------------ --------------- ----- ------------ ---------------
601
11 1.588429 1 C px 28 -1.310541 3 H s
602
31 0.656231 4 H s 34 0.651911 5 H s
603
24 -0.269660 2 F px 29 0.203910 3 H s
605
Vector 15 Occ=0.000000D+00 E= 3.130176D-01
606
MO Center= 1.2D+00, 3.0D+00, 5.0D+00, r^2= 2.9D+00
607
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
608
----- ------------ --------------- ----- ------------ ---------------
609
12 1.589740 1 C py 31 -1.132684 4 H s
610
34 1.135181 5 H s 25 -0.269658 2 F py
611
32 0.173602 4 H s 35 -0.173986 5 H s
613
Vector 16 Occ=0.000000D+00 E= 4.319361D-01
618
11 1.587365 1 C px 28 -1.311030 3 H s
619
31 0.654096 4 H s 34 0.654096 5 H s
620
24 -0.269973 2 F px 29 0.204365 3 H s
622
Vector 16 Occ=0.000000D+00 E= 4.333688D-01
614
623
MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 2.0D+00
615
624
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
616
625
----- ------------ --------------- ----- ------------ ---------------
617
13 1.222030 1 C pz 9 -0.792966 1 C pz
618
6 -0.517946 1 C s 28 0.405173 3 H s
619
31 0.406954 4 H s 34 0.406956 5 H s
620
10 -0.368503 1 C s 23 -0.311300 2 F s
621
5 -0.270327 1 C pz 22 -0.235515 2 F pz
623
Vector 17 Occ=0.000000D+00 E= 4.835032D-01
626
13 1.221900 1 C pz 9 -0.791867 1 C pz
627
6 -0.518050 1 C s 28 0.410159 3 H s
628
31 0.407710 4 H s 34 0.407710 5 H s
629
10 -0.372767 1 C s 23 -0.310720 2 F s
630
5 -0.270134 1 C pz 22 -0.235487 2 F pz
632
Vector 17 Occ=0.000000D+00 E= 4.845898D-01
624
633
MO Center= 1.0D+00, 3.0D+00, 4.9D+00, r^2= 2.5D+00
625
634
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
626
635
----- ------------ --------------- ----- ------------ ---------------
627
10 1.809558 1 C s 28 -1.166942 3 H s
628
31 -1.166957 4 H s 34 -1.166952 5 H s
629
9 -0.467894 1 C pz 23 -0.438845 2 F s
630
29 0.261317 3 H s 32 0.253191 4 H s
631
35 0.253188 5 H s 6 0.205504 1 C s
633
Vector 18 Occ=0.000000D+00 E= 5.650194D-01
636
10 1.803328 1 C s 28 -1.163852 3 H s
637
31 -1.166704 4 H s 34 -1.166704 5 H s
638
9 -0.469549 1 C pz 23 -0.439792 2 F s
639
29 0.257282 3 H s 32 0.257541 4 H s
640
35 0.257541 5 H s 6 0.206230 1 C s
642
Vector 18 Occ=0.000000D+00 E= 5.661358D-01
643
MO Center= 7.4D-01, 3.0D+00, 4.8D+00, r^2= 3.0D+00
644
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
645
----- ------------ --------------- ----- ------------ ---------------
646
12 1.918098 1 C py 32 -1.676754 4 H s
647
35 1.676754 5 H s 8 -1.045171 1 C py
648
31 0.459899 4 H s 34 -0.459898 5 H s
651
Vector 19 Occ=0.000000D+00 E= 5.661719D-01
634
652
MO Center= 1.3D+00, 3.0D+00, 4.8D+00, r^2= 3.0D+00
635
653
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
636
654
----- ------------ --------------- ----- ------------ ---------------
637
29 1.934741 3 H s 11 -1.917657 1 C px
638
7 1.045197 1 C px 32 -0.971555 4 H s
639
35 -0.964343 5 H s 28 -0.528436 3 H s
640
3 0.273455 1 C px 31 0.269034 4 H s
643
Vector 19 Occ=0.000000D+00 E= 5.650726D-01
644
MO Center= 7.4D-01, 3.0D+00, 4.8D+00, r^2= 3.0D+00
645
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
646
----- ------------ --------------- ----- ------------ ---------------
647
12 1.916789 1 C py 32 -1.673915 4 H s
648
35 1.678083 5 H s 8 -1.045249 1 C py
649
31 0.459943 4 H s 34 -0.461096 5 H s
655
29 -1.936119 3 H s 11 1.919380 1 C px
656
7 -1.045074 1 C px 32 0.967441 4 H s
657
35 0.967442 5 H s 28 0.529532 3 H s
658
3 -0.273433 1 C px 31 -0.265365 4 H s
962
989
solution for large scale molecular simulations"
963
990
Comput. Phys. Commun. 181, 1477 (2010)
964
991
doi:10.1016/j.cpc.2010.04.018
966
993
AUTHORS & CONTRIBUTORS
967
994
----------------------
968
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
969
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
970
J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler,
971
Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann,
972
J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen,
973
M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby,
974
E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
975
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
976
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
977
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
978
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
979
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
980
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
995
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
996
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
997
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
998
F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati,
999
J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein,
1000
D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
1001
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
1002
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
1003
H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman,
1004
K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc,
1005
H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
1006
A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
1007
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
1008
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
982
Total times cpu: 6.0s wall: 8.5s
1011
Total times cpu: 14.6s wall: 18.3s