401
401
Grid_pts file = ./ch3f_unrot.gridpts.0
402
402
Record size in doubles = 12289 No. of grid_pts per rec = 3070
403
Max. records in memory = 18 Max. recs in file = 30458
403
Max. records in memory = 18 Max. recs in file = 76136
406
406
Memory utilization after 1st SCF pass:
407
Heap Space remaining (MW): 12.69 12687447
407
Heap Space remaining (MW): 12.69 12687308
408
408
Stack Space remaining (MW): 13.11 13106861
410
410
convergence iter energy DeltaE RMS-Dens Diis-err time
411
411
---------------- ----- ----------------- --------- --------- --------- ------
412
d= 0,ls=0.0,diis 1 -139.7045943198 -1.77D+02 1.78D-02 5.05D-01 0.4
413
d= 0,ls=0.0,diis 2 -139.6932279433 1.14D-02 1.02D-02 6.68D-01 0.7
414
d= 0,ls=0.0,diis 3 -139.7494357180 -5.62D-02 1.59D-03 3.42D-02 0.9
415
d= 0,ls=0.0,diis 4 -139.7513770184 -1.94D-03 6.05D-04 1.59D-03 1.1
416
d= 0,ls=0.0,diis 5 -139.7515473668 -1.70D-04 1.23D-04 7.02D-05 1.4
417
d= 0,ls=0.0,diis 6 -139.7515542074 -6.84D-06 5.16D-06 8.52D-08 1.6
418
d= 0,ls=0.0,diis 7 -139.7515542167 -9.26D-09 3.75D-07 1.74D-10 1.8
421
Total DFT energy = -139.751554216680
422
One electron energy = -266.590801749204
423
Coulomb energy = 106.458589474630
424
Exchange-Corr. energy = -17.036744537013
412
d= 0,ls=0.0,diis 1 -139.7045943194 -1.77D+02 1.78D-02 5.05D-01 0.3
413
d= 0,ls=0.0,diis 2 -139.6932279431 1.14D-02 1.02D-02 6.68D-01 0.4
414
d= 0,ls=0.0,diis 3 -139.7494357181 -5.62D-02 1.59D-03 3.42D-02 0.5
415
d= 0,ls=0.0,diis 4 -139.7513770184 -1.94D-03 6.05D-04 1.59D-03 0.6
416
d= 0,ls=0.0,diis 5 -139.7515473668 -1.70D-04 1.23D-04 7.02D-05 0.8
417
d= 0,ls=0.0,diis 6 -139.7515542074 -6.84D-06 5.16D-06 8.52D-08 0.9
418
d= 0,ls=0.0,diis 7 -139.7515542167 -9.26D-09 3.75D-07 1.74D-10 1.0
421
Total DFT energy = -139.751554216665
422
One electron energy = -266.590801749215
423
Coulomb energy = 106.458589474642
424
Exchange-Corr. energy = -17.036744536998
425
425
Nuclear repulsion energy = 37.417402594906
427
Numeric. integr. density = 18.000000078448
427
Numeric. integr. density = 18.000000078404
429
Total iterative time = 1.7s
429
Total iterative time = 0.9s
446
446
1 0.562841 1 C s 2 0.464020 1 C s
448
448
Vector 3 Occ=2.000000D+00 E=-1.190497D+00
449
MO Center= -4.2D-06, -7.7D-11, 1.2D+00, r^2= 4.2D-01
449
MO Center= -4.2D-06, -7.9D-11, 1.2D+00, r^2= 4.2D-01
450
450
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
451
451
----- ------------ --------------- ----- ------------ ---------------
452
19 -0.574055 2 F s 23 -0.457116 2 F s
452
19 0.574055 2 F s 23 0.457116 2 F s
455
455
Vector 4 Occ=2.000000D+00 E=-7.086873D-01
456
MO Center= -1.8D-04, 3.2D-10, 6.1D-02, r^2= 1.3D+00
456
MO Center= -1.8D-04, 3.1D-10, 6.1D-02, r^2= 1.3D+00
457
457
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
458
458
----- ------------ --------------- ----- ------------ ---------------
459
459
6 0.466242 1 C s 10 0.313846 1 C s
485
485
5 -0.157556 1 C pz
487
487
Vector 8 Occ=2.000000D+00 E=-3.432667D-01
488
MO Center= 1.2D-01, 1.3D-06, 8.0D-01, r^2= 1.4D+00
488
MO Center= 1.2D-01, 1.5D-06, 8.0D-01, r^2= 1.4D+00
489
489
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
490
490
----- ------------ --------------- ----- ------------ ---------------
491
24 -0.393262 2 F px 20 -0.375974 2 F px
492
16 -0.271086 2 F px 28 0.221432 3 H s
491
24 0.393262 2 F px 20 0.375974 2 F px
492
16 0.271086 2 F px 28 -0.221432 3 H s
495
495
Vector 9 Occ=2.000000D+00 E=-3.432626D-01
496
MO Center= -1.2D-01, -1.3D-06, 8.0D-01, r^2= 1.4D+00
496
MO Center= -1.2D-01, -1.5D-06, 8.0D-01, r^2= 1.4D+00
497
497
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
498
498
----- ------------ --------------- ----- ------------ ---------------
499
25 -0.393258 2 F py 21 -0.375968 2 F py
500
17 -0.271082 2 F py 34 -0.191768 5 H s
501
31 0.191767 4 H s 8 0.179218 1 C py
499
25 0.393258 2 F py 21 0.375968 2 F py
500
17 0.271082 2 F py 31 -0.191767 4 H s
501
34 0.191769 5 H s 8 -0.179218 1 C py
503
503
Vector 10 Occ=0.000000D+00 E= 4.747300D-02
504
MO Center= 2.3D-04, -7.3D-11, -4.7D-01, r^2= 4.7D+00
504
MO Center= 2.3D-04, -6.3D-11, -4.7D-01, r^2= 4.7D+00
505
505
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
506
506
----- ------------ --------------- ----- ------------ ---------------
507
507
10 1.913425 1 C s 29 -0.923941 3 H s
508
35 -0.923595 5 H s 32 -0.923595 4 H s
508
32 -0.923595 4 H s 35 -0.923595 5 H s
509
509
13 -0.385918 1 C pz 6 0.191503 1 C s
511
511
Vector 11 Occ=0.000000D+00 E= 9.454740D-02
512
MO Center= -2.1D-04, 3.2D-10, 9.4D-02, r^2= 2.2D+00
512
MO Center= -2.1D-04, 3.4D-10, 9.4D-02, r^2= 2.2D+00
513
513
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
514
514
----- ------------ --------------- ----- ------------ ---------------
515
515
13 1.122326 1 C pz 23 -0.834990 2 F s
516
516
10 0.579703 1 C s 26 0.485124 2 F pz
517
517
9 0.269633 1 C pz 22 0.217583 2 F pz
518
518
6 0.177960 1 C s 5 0.166918 1 C pz
519
19 -0.161914 2 F s 18 0.161726 2 F pz
519
18 0.161726 2 F pz 19 -0.161914 2 F s
521
521
Vector 12 Occ=0.000000D+00 E= 1.052209D-01
522
MO Center= 7.3D-01, -6.1D-08, -4.8D-01, r^2= 4.3D+00
522
MO Center= 7.3D-01, -6.6D-08, -4.8D-01, r^2= 4.3D+00
523
523
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
524
524
----- ------------ --------------- ----- ------------ ---------------
525
29 -1.984874 3 H s 11 1.083522 1 C px
526
35 0.992819 5 H s 32 0.992818 4 H s
527
7 0.254683 1 C px 3 0.177264 1 C px
525
29 1.984874 3 H s 11 -1.083522 1 C px
526
32 -0.992818 4 H s 35 -0.992819 5 H s
527
7 -0.254683 1 C px 3 -0.177264 1 C px
529
529
Vector 13 Occ=0.000000D+00 E= 1.052445D-01
530
MO Center= -7.3D-01, 6.1D-08, -4.8D-01, r^2= 4.3D+00
530
MO Center= -7.3D-01, 6.6D-08, -4.8D-01, r^2= 4.3D+00
531
531
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
532
532
----- ------------ --------------- ----- ------------ ---------------
533
32 -1.719580 4 H s 35 1.719580 5 H s
534
12 1.083503 1 C py 8 0.254651 1 C py
533
32 1.719580 4 H s 35 -1.719580 5 H s
534
12 -1.083503 1 C py 8 -0.254651 1 C py
537
537
Vector 14 Occ=0.000000D+00 E= 3.037369D-01
538
538
MO Center= 2.2D-01, 1.8D-07, -1.6D-04, r^2= 2.9D+00
539
539
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
540
540
----- ------------ --------------- ----- ------------ ---------------
541
12 -1.576070 1 C py 34 -1.138218 5 H s
542
31 1.138217 4 H s 25 0.278000 2 F py
543
35 0.191136 5 H s 32 -0.191136 4 H s
541
12 1.576070 1 C py 31 -1.138217 4 H s
542
34 1.138218 5 H s 25 -0.278000 2 F py
543
32 0.191136 4 H s 35 -0.191136 5 H s
545
545
Vector 15 Occ=0.000000D+00 E= 3.037764D-01
546
546
MO Center= -2.2D-01, -1.8D-07, -1.1D-04, r^2= 2.9D+00
551
551
24 -0.278032 2 F px 29 0.221174 3 H s
553
553
Vector 16 Occ=0.000000D+00 E= 4.233403D-01
554
MO Center= 8.6D-05, -8.1D-11, -5.3D-02, r^2= 2.0D+00
554
MO Center= 8.6D-05, -7.9D-11, -5.3D-02, r^2= 2.0D+00
555
555
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
556
556
----- ------------ --------------- ----- ------------ ---------------
557
13 -1.192316 1 C pz 9 0.751496 1 C pz
558
10 0.638130 1 C s 34 -0.518645 5 H s
559
31 -0.518645 4 H s 28 -0.518183 3 H s
560
6 0.509739 1 C s 5 0.260637 1 C pz
561
23 0.250513 2 F s 22 0.234429 2 F pz
557
13 1.192316 1 C pz 9 -0.751496 1 C pz
558
10 -0.638130 1 C s 28 0.518183 3 H s
559
31 0.518645 4 H s 34 0.518645 5 H s
560
6 -0.509739 1 C s 5 -0.260637 1 C pz
561
23 -0.250513 2 F s 22 -0.234429 2 F pz
563
563
Vector 17 Occ=0.000000D+00 E= 4.734906D-01
564
MO Center= -3.1D-04, 8.9D-11, -5.9D-02, r^2= 2.6D+00
564
MO Center= -3.1D-04, 8.6D-11, -5.9D-02, r^2= 2.6D+00
565
565
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
566
566
----- ------------ --------------- ----- ------------ ---------------
567
10 1.711071 1 C s 31 -1.119921 4 H s
568
34 -1.119921 5 H s 28 -1.119223 3 H s
567
10 1.711071 1 C s 28 -1.119223 3 H s
568
31 -1.119921 4 H s 34 -1.119921 5 H s
569
569
9 -0.538334 1 C pz 23 -0.482213 2 F s
570
570
13 0.339575 1 C pz 29 0.273792 3 H s
571
35 0.271609 5 H s 32 0.271609 4 H s
571
32 0.271609 4 H s 35 0.271609 5 H s
573
573
Vector 18 Occ=0.000000D+00 E= 5.538194D-01
574
MO Center= 2.6D-01, 4.1D-08, -2.2D-01, r^2= 3.0D+00
574
MO Center= 2.6D-01, 3.2D-08, -2.2D-01, r^2= 3.0D+00
575
575
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
576
576
----- ------------ --------------- ----- ------------ ---------------
577
29 1.931534 3 H s 11 -1.931508 1 C px
577
11 -1.931508 1 C px 29 1.931534 3 H s
578
578
7 1.045808 1 C px 32 -0.965955 4 H s
579
579
35 -0.965955 5 H s 28 -0.518682 3 H s
580
580
3 0.273734 1 C px 31 0.260576 4 H s
581
581
34 0.260576 5 H s
583
583
Vector 19 Occ=0.000000D+00 E= 5.538607D-01
584
MO Center= -2.6D-01, -4.1D-08, -2.2D-01, r^2= 3.0D+00
584
MO Center= -2.6D-01, -3.2D-08, -2.2D-01, r^2= 3.0D+00
585
585
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
586
586
----- ------------ --------------- ----- ------------ ---------------
587
12 -1.931226 1 C py 35 -1.673183 5 H s
588
32 1.673182 4 H s 8 1.045852 1 C py
589
34 0.450205 5 H s 31 -0.450205 4 H s
587
12 1.931226 1 C py 32 -1.673183 4 H s
588
35 1.673183 5 H s 8 -1.045852 1 C py
589
31 0.450205 4 H s 34 -0.450205 5 H s
835
836
------------------------------
837
838
create destroy get put acc scatter gather read&inc
838
calls: 412 412 1.64e+05 1483 9.46e+04 86 0 0
839
number of processes/call 1.07e+00 1.76e+00 1.11e+00 2.47e+00 0.00e+00
840
bytes total: 1.89e+07 1.36e+06 1.32e+07 2.78e+05 0.00e+00 0.00e+00
841
bytes remote: 9.91e+06 3.96e+05 8.38e+06 -1.50e+05 0.00e+00 0.00e+00
839
calls: 415 415 2.24e+05 1503 1.02e+05 86 0 0
840
number of processes/call 1.06e+00 1.75e+00 1.11e+00 2.47e+00 0.00e+00
841
bytes total: 2.04e+07 1.38e+06 1.38e+07 2.78e+05 0.00e+00 0.00e+00
842
bytes remote: 1.11e+07 4.00e+05 9.53e+06 -1.50e+05 0.00e+00 0.00e+00
842
843
Max memory consumed for GA by this process: 216800 bytes
844
845
MA_summarize_allocated_blocks: starting scan ...
845
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
846
heap block './ch3f_unrot.grinfo.0', handle 61, address 0x2b6b303b28e0:
847
type of elements: char
848
number of elements: 1024
849
address of client space: 0x2b6b303b2934
850
index for client space: 47739182230037
851
total number of bytes: 1112
852
MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
846
853
MA usage statistics:
848
855
allocation statistics:
851
current number of blocks 0 0
852
maximum number of blocks 25 48
853
current total bytes 0 0
854
maximum total bytes 3358032 22511376
855
maximum total K-bytes 3359 22512
858
current number of blocks 1 0
859
maximum number of blocks 26 48
860
current total bytes 1112 0
861
maximum total bytes 3359144 22511376
862
maximum total K-bytes 3360 22512
856
863
maximum total M-bytes 4 23
873
880
----------------------
874
881
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
875
882
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
876
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
877
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
878
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
879
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
880
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
883
J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler,
884
Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann,
885
J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen,
886
M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby,
887
E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
881
888
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
882
889
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
883
890
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,