354
354
-------------------------------------
356
356
Vector 2 Occ=2.000000D+00 E=-3.276971D+01 Symmetry=a1g
357
MO Center= -3.9D-21, -6.3D-20, -6.7D-13, r^2= 1.8D+00
357
MO Center= -1.2D-21, -1.2D-19, 3.5D-16, r^2= 1.8D+00
358
358
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
359
359
----- ------------ --------------- ----- ------------ ---------------
360
1 0.686359 1 Ne s 36 0.686359 2 Ne s
360
36 0.686359 2 Ne s 1 0.686359 1 Ne s
362
362
Vector 3 Occ=2.000000D+00 E=-1.928535D+00 Symmetry=a1g
363
MO Center= -4.1D-36, -3.7D-35, 1.2D-16, r^2= 2.1D+00
363
MO Center= -7.3D-38, -7.0D-36, -5.4D-17, r^2= 2.1D+00
364
364
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
365
365
----- ------------ --------------- ----- ------------ ---------------
366
366
2 0.413076 1 Ne s 37 0.413076 2 Ne s
367
4 0.258483 1 Ne s 39 0.258483 2 Ne s
367
39 0.258483 2 Ne s 4 0.258483 1 Ne s
369
369
Vector 4 Occ=2.000000D+00 E=-1.926287D+00 Symmetry=a2u
370
MO Center= 2.4D-16, -1.8D-16, -8.9D-17, r^2= 2.1D+00
370
MO Center= -1.7D-16, -1.9D-16, -1.3D-15, r^2= 2.1D+00
371
371
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
372
372
----- ------------ --------------- ----- ------------ ---------------
373
373
2 0.413268 1 Ne s 37 -0.413268 2 Ne s
374
374
4 0.255459 1 Ne s 39 -0.255459 2 Ne s
376
376
Vector 5 Occ=2.000000D+00 E=-8.548851D-01 Symmetry=a1g
377
MO Center= 2.6D-34, -3.2D-34, -5.6D-17, r^2= 2.1D+00
377
MO Center= -5.1D-21, -7.2D-22, 1.4D-15, r^2= 2.1D+00
378
378
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
379
379
----- ------------ --------------- ----- ------------ ---------------
380
45 -0.334821 2 Ne pz 10 0.334821 1 Ne pz
380
10 0.334821 1 Ne pz 45 -0.334821 2 Ne pz
381
381
7 0.284078 1 Ne pz 42 -0.284078 2 Ne pz
382
13 0.236686 1 Ne pz 48 -0.236686 2 Ne pz
382
48 -0.236686 2 Ne pz 13 0.236686 1 Ne pz
384
384
Vector 6 Occ=2.000000D+00 E=-8.469796D-01 Symmetry=eu
385
MO Center= -3.4D-20, 6.1D-20, -1.5D-16, r^2= 2.2D+00
385
MO Center= 2.2D-20, 3.8D-21, 6.0D-17, r^2= 2.2D+00
386
386
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
387
387
----- ------------ --------------- ----- ------------ ---------------
388
9 0.295295 1 Ne py 44 0.295295 2 Ne py
389
41 0.251212 2 Ne py 6 0.251212 1 Ne py
390
12 0.208192 1 Ne py 47 0.208192 2 Ne py
391
8 -0.161959 1 Ne px 43 -0.161959 2 Ne px
388
8 0.332009 1 Ne px 43 0.332009 2 Ne px
389
40 0.282445 2 Ne px 5 0.282445 1 Ne px
390
11 0.234076 1 Ne px 46 0.234076 2 Ne px
393
392
Vector 7 Occ=2.000000D+00 E=-8.469796D-01 Symmetry=eu
394
MO Center= 3.8D-20, 2.1D-20, 2.1D-16, r^2= 2.2D+00
393
MO Center= -9.0D-17, 3.3D-16, 2.7D-12, r^2= 2.2D+00
395
394
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
396
395
----- ------------ --------------- ----- ------------ ---------------
397
8 0.295295 1 Ne px 43 0.295295 2 Ne px
398
40 0.251212 2 Ne px 5 0.251212 1 Ne px
399
46 0.208192 2 Ne px 11 0.208192 1 Ne px
400
44 0.161959 2 Ne py 9 0.161959 1 Ne py
396
44 0.332009 2 Ne py 9 0.332009 1 Ne py
397
41 0.282445 2 Ne py 6 0.282445 1 Ne py
398
47 0.234076 2 Ne py 12 0.234076 1 Ne py
402
400
Vector 8 Occ=2.000000D+00 E=-8.443352D-01 Symmetry=eg
403
MO Center= -2.7D-16, 5.7D-17, 4.4D-17, r^2= 2.2D+00
401
MO Center= 1.4D-16, 2.1D-16, -1.7D-13, r^2= 2.2D+00
404
402
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
405
403
----- ------------ --------------- ----- ------------ ---------------
406
43 0.332693 2 Ne px 8 -0.332693 1 Ne px
407
40 0.280739 2 Ne px 5 -0.280739 1 Ne px
408
11 -0.230357 1 Ne px 46 0.230357 2 Ne px
404
9 0.282616 1 Ne py 44 -0.282616 2 Ne py
405
6 0.238483 1 Ne py 41 -0.238483 2 Ne py
406
12 0.195684 1 Ne py 47 -0.195684 2 Ne py
407
43 -0.189427 2 Ne px 8 0.189427 1 Ne px
408
40 -0.159847 2 Ne px 5 0.159847 1 Ne px
410
410
Vector 9 Occ=2.000000D+00 E=-8.443352D-01 Symmetry=eg
411
MO Center= -1.3D-16, -3.9D-16, -2.7D-16, r^2= 2.2D+00
411
MO Center= 2.9D-17, -2.0D-17, -2.5D-12, r^2= 2.2D+00
412
412
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
413
413
----- ------------ --------------- ----- ------------ ---------------
414
44 0.332693 2 Ne py 9 -0.332693 1 Ne py
415
6 -0.280739 1 Ne py 41 0.280739 2 Ne py
416
12 -0.230357 1 Ne py 47 0.230357 2 Ne py
414
8 0.282616 1 Ne px 43 -0.282616 2 Ne px
415
5 0.238483 1 Ne px 40 -0.238483 2 Ne px
416
11 0.195684 1 Ne px 46 -0.195684 2 Ne px
417
9 -0.189427 1 Ne py 44 0.189427 2 Ne py
418
6 -0.159847 1 Ne py 41 0.159847 2 Ne py
418
420
Vector 10 Occ=2.000000D+00 E=-8.363829D-01 Symmetry=a2u
419
MO Center= 9.3D-17, 4.3D-16, 7.1D-17, r^2= 2.2D+00
421
MO Center= -2.0D-22, 1.3D-22, 2.7D-16, r^2= 2.2D+00
420
422
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
421
423
----- ------------ --------------- ----- ------------ ---------------
422
424
10 0.343183 1 Ne pz 45 0.343183 2 Ne pz
423
425
7 0.289451 1 Ne pz 42 0.289451 2 Ne pz
424
13 0.235513 1 Ne pz 48 0.235513 2 Ne pz
426
48 0.235513 2 Ne pz 13 0.235513 1 Ne pz
426
428
Vector 11 Occ=0.000000D+00 E= 7.700783D-01 Symmetry=a1g
427
MO Center= 1.2D-31, -5.6D-32, 1.0D-17, r^2= 1.5D+00
429
MO Center= 4.9D-17, -2.8D-16, 1.7D-16, r^2= 1.5D+00
428
430
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
429
431
----- ------------ --------------- ----- ------------ ---------------
430
4 1.673919 1 Ne s 39 1.673919 2 Ne s
432
39 1.673919 2 Ne s 4 1.673919 1 Ne s
431
433
23 -0.527169 1 Ne dyy 20 -0.527169 1 Ne dxx
432
434
55 -0.527169 2 Ne dxx 58 -0.527169 2 Ne dyy
433
435
25 -0.507837 1 Ne dzz 60 -0.507837 2 Ne dzz
434
436
45 0.470748 2 Ne pz 10 -0.470748 1 Ne pz
436
438
Vector 12 Occ=0.000000D+00 E= 9.067318D-01 Symmetry=a2u
437
MO Center= 1.4D-17, 6.6D-17, -1.3D-15, r^2= 4.1D+00
439
MO Center= -8.5D-22, 5.7D-22, 1.8D-15, r^2= 4.1D+00
438
440
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
439
441
----- ------------ --------------- ----- ------------ ---------------
440
39 1.893590 2 Ne s 4 -1.893590 1 Ne s
441
60 -0.571760 2 Ne dzz 25 0.571760 1 Ne dzz
442
58 -0.568794 2 Ne dyy 55 -0.568794 2 Ne dxx
443
23 0.568794 1 Ne dyy 20 0.568794 1 Ne dxx
444
38 -0.500887 2 Ne s 3 0.500887 1 Ne s
442
39 -1.893590 2 Ne s 4 1.893590 1 Ne s
443
60 0.571760 2 Ne dzz 25 -0.571760 1 Ne dzz
444
58 0.568794 2 Ne dyy 55 0.568794 2 Ne dxx
445
23 -0.568794 1 Ne dyy 20 -0.568794 1 Ne dxx
446
38 0.500887 2 Ne s 3 -0.500887 1 Ne s
446
448
Vector 13 Occ=0.000000D+00 E= 9.624232D-01 Symmetry=a1g
447
MO Center= -2.4D-16, -1.4D-15, -7.5D-15, r^2= 4.4D+00
449
MO Center= 9.0D-16, -1.7D-17, -7.4D-15, r^2= 4.4D+00
448
450
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
449
451
----- ------------ --------------- ----- ------------ ---------------
450
452
39 1.134859 2 Ne s 4 1.134859 1 Ne s
454
456
55 -0.336085 2 Ne dxx 58 -0.336085 2 Ne dyy
456
458
Vector 14 Occ=0.000000D+00 E= 9.981131D-01 Symmetry=eu
457
MO Center= -5.6D-16, 8.1D-16, -2.4D-16, r^2= 3.0D+00
459
MO Center= -8.8D-16, -9.9D-17, 4.2D-16, r^2= 3.0D+00
458
460
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
459
461
----- ------------ --------------- ----- ------------ ---------------
460
47 0.753267 2 Ne py 12 0.753267 1 Ne py
461
9 -0.748693 1 Ne py 44 -0.748693 2 Ne py
462
46 -0.521946 2 Ne px 11 -0.521946 1 Ne px
463
43 0.518777 2 Ne px 8 0.518777 1 Ne px
464
69 0.170273 2 Ne fyzz 34 0.170273 1 Ne fyzz
462
46 0.910626 2 Ne px 11 0.910626 1 Ne px
463
43 -0.905096 2 Ne px 8 -0.905096 1 Ne px
464
66 0.205843 2 Ne fxzz 31 0.205843 1 Ne fxzz
465
61 0.205415 2 Ne fxxx 26 0.205415 1 Ne fxxx
466
29 0.205415 1 Ne fxyy 64 0.205415 2 Ne fxyy
466
468
Vector 15 Occ=0.000000D+00 E= 9.981131D-01 Symmetry=eu
467
MO Center= 8.0D-16, 5.5D-16, -1.4D-16, r^2= 3.0D+00
469
MO Center= -5.7D-18, 5.0D-17, -3.5D-16, r^2= 3.0D+00
468
470
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
469
471
----- ------------ --------------- ----- ------------ ---------------
470
11 0.753267 1 Ne px 46 0.753267 2 Ne px
471
43 -0.748693 2 Ne px 8 -0.748693 1 Ne px
472
47 0.521946 2 Ne py 12 0.521946 1 Ne py
473
9 -0.518777 1 Ne py 44 -0.518777 2 Ne py
474
31 0.170273 1 Ne fxzz 66 0.170273 2 Ne fxzz
472
12 0.910626 1 Ne py 47 0.910626 2 Ne py
473
44 -0.905096 2 Ne py 9 -0.905096 1 Ne py
474
69 0.205843 2 Ne fyzz 34 0.205843 1 Ne fyzz
475
67 0.205415 2 Ne fyyy 32 0.205415 1 Ne fyyy
476
27 0.205415 1 Ne fxxy 62 0.205415 2 Ne fxxy
476
478
Vector 16 Occ=0.000000D+00 E= 1.059497D+00 Symmetry=eg
477
MO Center= -2.9D-21, -1.8D-21, -1.2D-16, r^2= 3.1D+00
479
MO Center= -2.4D-20, -3.5D-18, 2.6D-16, r^2= 3.1D+00
478
480
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
479
481
----- ------------ --------------- ----- ------------ ---------------
480
11 -0.798666 1 Ne px 46 0.798666 2 Ne px
481
43 -0.769838 2 Ne px 8 0.769838 1 Ne px
482
47 0.483678 2 Ne py 12 -0.483678 1 Ne py
483
44 -0.466219 2 Ne py 9 0.466219 1 Ne py
484
26 -0.171409 1 Ne fxxx 61 0.171409 2 Ne fxxx
482
47 0.933685 2 Ne py 12 -0.933685 1 Ne py
483
9 0.899983 1 Ne py 44 -0.899983 2 Ne py
484
32 -0.200387 1 Ne fyyy 67 0.200387 2 Ne fyyy
485
27 -0.200387 1 Ne fxxy 62 0.200387 2 Ne fxxy
486
34 -0.199938 1 Ne fyzz 69 0.199938 2 Ne fyzz
486
488
Vector 17 Occ=0.000000D+00 E= 1.059497D+00 Symmetry=eg
487
MO Center= -1.9D-17, 5.9D-17, -3.6D-16, r^2= 3.1D+00
489
MO Center= 3.1D-16, -1.7D-16, -4.2D-16, r^2= 3.1D+00
488
490
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
489
491
----- ------------ --------------- ----- ------------ ---------------
490
12 0.798666 1 Ne py 47 -0.798666 2 Ne py
491
9 -0.769838 1 Ne py 44 0.769838 2 Ne py
492
46 0.483678 2 Ne px 11 -0.483678 1 Ne px
493
43 -0.466219 2 Ne px 8 0.466219 1 Ne px
494
32 0.171409 1 Ne fyyy 67 -0.171409 2 Ne fyyy
492
11 0.933685 1 Ne px 46 -0.933685 2 Ne px
493
8 -0.899983 1 Ne px 43 0.899983 2 Ne px
494
26 0.200387 1 Ne fxxx 61 -0.200387 2 Ne fxxx
495
29 0.200387 1 Ne fxyy 64 -0.200387 2 Ne fxyy
496
31 0.199938 1 Ne fxzz 66 -0.199938 2 Ne fxzz
496
498
Vector 18 Occ=0.000000D+00 E= 1.265582D+00 Symmetry=a2u
497
MO Center= 2.5D-16, -2.5D-16, 6.7D-15, r^2= 2.3D+00
499
MO Center= -2.5D-16, 1.8D-18, 6.7D-15, r^2= 2.3D+00
498
500
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
499
501
----- ------------ --------------- ----- ------------ ---------------
500
502
48 0.940985 2 Ne pz 13 0.940985 1 Ne pz
723
724
-------------------------------------
725
726
Vector 2 Occ=2.000000D+00 E=-3.276971D+01 Symmetry=a1g
726
MO Center= -3.5D-29, -2.1D-28, -6.7D-13, r^2= 1.8D+00
727
MO Center= -1.2D-21, -1.2D-19, 6.4D-16, r^2= 1.8D+00
727
728
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
728
729
----- ------------ --------------- ----- ------------ ---------------
729
1 0.686359 1 Ne s 36 0.686359 2 Ne s
730
36 0.686359 2 Ne s 1 0.686359 1 Ne s
731
732
Vector 3 Occ=2.000000D+00 E=-1.928535D+00 Symmetry=a1g
732
MO Center= 1.6D-23, 9.4D-23, -9.7D-17, r^2= 2.1D+00
733
MO Center= -4.3D-23, 2.5D-22, -2.1D-16, r^2= 2.1D+00
733
734
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
734
735
----- ------------ --------------- ----- ------------ ---------------
735
736
2 0.413077 1 Ne s 37 0.413077 2 Ne s
736
4 0.258482 1 Ne s 39 0.258482 2 Ne s
737
39 0.258482 2 Ne s 4 0.258482 1 Ne s
738
739
Vector 4 Occ=2.000000D+00 E=-1.926287D+00 Symmetry=a2u
739
MO Center= 2.4D-16, -1.8D-16, -3.2D-17, r^2= 2.1D+00
740
MO Center= 6.3D-38, -3.3D-37, 2.2D-16, r^2= 2.1D+00
740
741
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
741
742
----- ------------ --------------- ----- ------------ ---------------
742
2 0.413268 1 Ne s 37 -0.413268 2 Ne s
743
4 0.255459 1 Ne s 39 -0.255459 2 Ne s
743
37 0.413268 2 Ne s 2 -0.413268 1 Ne s
744
4 -0.255459 1 Ne s 39 0.255459 2 Ne s
745
746
Vector 5 Occ=2.000000D+00 E=-8.548848D-01 Symmetry=a1g
746
MO Center= 1.1D-24, 6.2D-24, -2.1D-16, r^2= 2.1D+00
747
MO Center= -5.1D-21, -7.2D-22, 3.1D-17, r^2= 2.1D+00
747
748
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
748
749
----- ------------ --------------- ----- ------------ ---------------
749
750
10 0.334821 1 Ne pz 45 -0.334821 2 Ne pz
750
42 -0.284078 2 Ne pz 7 0.284078 1 Ne pz
751
13 0.236686 1 Ne pz 48 -0.236686 2 Ne pz
751
7 0.284078 1 Ne pz 42 -0.284078 2 Ne pz
752
48 -0.236686 2 Ne pz 13 0.236686 1 Ne pz
753
754
Vector 6 Occ=2.000000D+00 E=-8.469794D-01 Symmetry=eu
754
MO Center= 1.4D-23, 9.0D-23, -2.0D-17, r^2= 2.2D+00
755
MO Center= -9.0D-17, 3.3D-16, 2.7D-12, r^2= 2.2D+00
755
756
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
756
757
----- ------------ --------------- ----- ------------ ---------------
757
9 0.324634 1 Ne py 44 0.324634 2 Ne py
758
41 0.276171 2 Ne py 6 0.276171 1 Ne py
759
12 0.228876 1 Ne py 47 0.228876 2 Ne py
758
44 0.332009 2 Ne py 9 0.332009 1 Ne py
759
41 0.282445 2 Ne py 6 0.282445 1 Ne py
760
47 0.234076 2 Ne py 12 0.234076 1 Ne py
761
762
Vector 7 Occ=2.000000D+00 E=-8.469794D-01 Symmetry=eu
762
MO Center= 1.6D-21, 1.3D-22, 3.9D-17, r^2= 2.2D+00
763
MO Center= -2.1D-19, -7.2D-20, -3.3D-19, r^2= 2.2D+00
763
764
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
764
765
----- ------------ --------------- ----- ------------ ---------------
765
8 0.324634 1 Ne px 43 0.324634 2 Ne px
766
40 0.276171 2 Ne px 5 0.276171 1 Ne px
767
11 0.228876 1 Ne px 46 0.228876 2 Ne px
766
8 0.332009 1 Ne px 43 0.332009 2 Ne px
767
40 0.282445 2 Ne px 5 0.282445 1 Ne px
768
11 0.234076 1 Ne px 46 0.234076 2 Ne px
769
770
Vector 8 Occ=2.000000D+00 E=-8.443350D-01 Symmetry=eg
770
MO Center= -2.5D-16, 7.5D-18, -8.1D-17, r^2= 2.2D+00
771
MO Center= 3.3D-22, 6.5D-23, 6.4D-14, r^2= 2.2D+00
771
772
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
772
773
----- ------------ --------------- ----- ------------ ---------------
773
8 0.340072 1 Ne px 43 -0.340072 2 Ne px
774
40 -0.286966 2 Ne px 5 0.286966 1 Ne px
775
11 0.235466 1 Ne px 46 -0.235466 2 Ne px
774
8 0.333786 1 Ne px 43 -0.333786 2 Ne px
775
5 0.281661 1 Ne px 40 -0.281661 2 Ne px
776
11 0.231114 1 Ne px 46 -0.231114 2 Ne px
777
778
Vector 9 Occ=2.000000D+00 E=-8.443350D-01 Symmetry=eg
778
MO Center= -5.9D-17, -3.3D-16, -6.8D-17, r^2= 2.2D+00
779
MO Center= -3.4D-22, 1.7D-21, -2.8D-12, r^2= 2.2D+00
779
780
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
780
781
----- ------------ --------------- ----- ------------ ---------------
781
44 0.340072 2 Ne py 9 -0.340072 1 Ne py
782
6 -0.286966 1 Ne py 41 0.286966 2 Ne py
783
12 -0.235466 1 Ne py 47 0.235466 2 Ne py
782
9 0.333786 1 Ne py 44 -0.333786 2 Ne py
783
6 0.281661 1 Ne py 41 -0.281661 2 Ne py
784
12 0.231114 1 Ne py 47 -0.231114 2 Ne py
785
786
Vector 10 Occ=2.000000D+00 E=-8.363825D-01 Symmetry=a2u
786
MO Center= 1.3D-17, 4.4D-16, -1.5D-16, r^2= 2.2D+00
787
MO Center= -2.7D-27, -4.0D-27, 1.4D-16, r^2= 2.2D+00
787
788
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
788
789
----- ------------ --------------- ----- ------------ ---------------
789
790
10 0.343183 1 Ne pz 45 0.343183 2 Ne pz
790
791
42 0.289451 2 Ne pz 7 0.289451 1 Ne pz
791
13 0.235513 1 Ne pz 48 0.235513 2 Ne pz
792
48 0.235513 2 Ne pz 13 0.235513 1 Ne pz
793
794
Vector 11 Occ=0.000000D+00 E= 7.700786D-01 Symmetry=a1g
794
MO Center= -2.1D-22, -1.2D-21, 4.5D-17, r^2= 1.5D+00
795
MO Center= 4.9D-17, -2.8D-16, -3.3D-16, r^2= 1.5D+00
795
796
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
796
797
----- ------------ --------------- ----- ------------ ---------------
797
798
4 1.673917 1 Ne s 39 1.673917 2 Ne s
801
802
45 0.470750 2 Ne pz 10 -0.470750 1 Ne pz
803
804
Vector 12 Occ=0.000000D+00 E= 9.067313D-01 Symmetry=a2u
804
MO Center= 2.0D-18, 6.7D-17, -9.5D-17, r^2= 4.1D+00
805
MO Center= -1.2D-30, 4.3D-29, -1.2D-16, r^2= 4.1D+00
805
806
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
806
807
----- ------------ --------------- ----- ------------ ---------------
807
39 -1.893591 2 Ne s 4 1.893591 1 Ne s
808
60 0.571761 2 Ne dzz 25 -0.571761 1 Ne dzz
808
4 1.893591 1 Ne s 39 -1.893591 2 Ne s
809
25 -0.571761 1 Ne dzz 60 0.571761 2 Ne dzz
810
23 -0.568795 1 Ne dyy 20 -0.568795 1 Ne dxx
809
811
58 0.568795 2 Ne dyy 55 0.568795 2 Ne dxx
810
23 -0.568795 1 Ne dyy 20 -0.568795 1 Ne dxx
811
38 0.500887 2 Ne s 3 -0.500887 1 Ne s
812
3 -0.500887 1 Ne s 38 0.500887 2 Ne s
813
814
Vector 13 Occ=0.000000D+00 E= 9.624233D-01 Symmetry=a1g
814
MO Center= 2.4D-23, 1.4D-22, 2.2D-15, r^2= 4.4D+00
815
MO Center= 1.1D-17, -6.6D-17, -1.7D-15, r^2= 4.4D+00
815
816
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
816
817
----- ------------ --------------- ----- ------------ ---------------
817
39 1.134860 2 Ne s 4 1.134860 1 Ne s
818
45 -0.748443 2 Ne pz 10 0.748443 1 Ne pz
819
48 0.744005 2 Ne pz 13 -0.744005 1 Ne pz
820
60 -0.349211 2 Ne dzz 25 -0.349211 1 Ne dzz
821
58 -0.336085 2 Ne dyy 55 -0.336085 2 Ne dxx
818
4 1.134860 1 Ne s 39 1.134860 2 Ne s
819
10 0.748443 1 Ne pz 45 -0.748443 2 Ne pz
820
13 -0.744005 1 Ne pz 48 0.744005 2 Ne pz
821
25 -0.349211 1 Ne dzz 60 -0.349211 2 Ne dzz
822
23 -0.336085 1 Ne dyy 20 -0.336085 1 Ne dxx
823
824
Vector 14 Occ=0.000000D+00 E= 9.981132D-01 Symmetry=eu
824
MO Center= -3.7D-22, 2.5D-22, 7.6D-17, r^2= 3.0D+00
825
MO Center= -3.9D-21, 1.1D-20, 1.2D-16, r^2= 3.0D+00
825
826
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
826
827
----- ------------ --------------- ----- ------------ ---------------
827
46 0.760422 2 Ne px 11 0.760422 1 Ne px
828
8 -0.755804 1 Ne px 43 -0.755804 2 Ne px
829
12 -0.511467 1 Ne py 47 -0.511467 2 Ne py
830
9 0.508361 1 Ne py 44 0.508361 2 Ne py
831
31 0.171890 1 Ne fxzz 66 0.171890 2 Ne fxzz
828
12 0.916359 1 Ne py 47 0.916359 2 Ne py
829
44 -0.910794 2 Ne py 9 -0.910794 1 Ne py
830
69 0.207139 2 Ne fyzz 34 0.207139 1 Ne fyzz
831
62 0.206709 2 Ne fxxy 27 0.206709 1 Ne fxxy
832
67 0.206709 2 Ne fyyy 32 0.206709 1 Ne fyyy
833
834
Vector 15 Occ=0.000000D+00 E= 9.981132D-01 Symmetry=eu
834
MO Center= 8.8D-22, 6.6D-22, 3.6D-16, r^2= 3.0D+00
835
MO Center= 5.3D-21, -6.4D-23, 7.1D-17, r^2= 3.0D+00
835
836
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
836
837
----- ------------ --------------- ----- ------------ ---------------
837
47 0.760422 2 Ne py 12 0.760422 1 Ne py
838
9 -0.755804 1 Ne py 44 -0.755804 2 Ne py
839
46 0.511467 2 Ne px 11 0.511467 1 Ne px
840
43 -0.508361 2 Ne px 8 -0.508361 1 Ne px
841
69 0.171890 2 Ne fyzz 34 0.171890 1 Ne fyzz
838
11 0.916359 1 Ne px 46 0.916359 2 Ne px
839
43 -0.910794 2 Ne px 8 -0.910794 1 Ne px
840
66 0.207139 2 Ne fxzz 31 0.207139 1 Ne fxzz
841
64 0.206709 2 Ne fxyy 29 0.206709 1 Ne fxyy
842
26 0.206709 1 Ne fxxx 61 0.206709 2 Ne fxxx
843
844
Vector 16 Occ=0.000000D+00 E= 1.059497D+00 Symmetry=eg
844
MO Center= -3.4D-17, -3.4D-18, -3.0D-16, r^2= 3.1D+00
845
MO Center= 1.0D-28, -8.3D-31, -3.8D-16, r^2= 3.1D+00
845
846
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
846
847
----- ------------ --------------- ----- ------------ ---------------
847
46 0.929013 2 Ne px 11 -0.929013 1 Ne px
848
43 -0.895480 2 Ne px 8 0.895480 1 Ne px
849
61 0.199384 2 Ne fxxx 26 -0.199384 1 Ne fxxx
850
64 0.199384 2 Ne fxyy 29 -0.199384 1 Ne fxyy
851
66 0.198937 2 Ne fxzz 31 -0.198937 1 Ne fxzz
848
46 -0.933677 2 Ne px 11 0.933677 1 Ne px
849
43 0.899975 2 Ne px 8 -0.899975 1 Ne px
850
26 0.200385 1 Ne fxxx 61 -0.200385 2 Ne fxxx
851
29 0.200385 1 Ne fxyy 64 -0.200385 2 Ne fxyy
852
31 0.199936 1 Ne fxzz 66 -0.199936 2 Ne fxzz
853
854
Vector 17 Occ=0.000000D+00 E= 1.059497D+00 Symmetry=eg
854
MO Center= -9.4D-22, -9.3D-21, -7.4D-16, r^2= 3.1D+00
855
MO Center= 8.9D-31, 1.1D-28, 2.0D-16, r^2= 3.1D+00
855
856
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
856
857
----- ------------ --------------- ----- ------------ ---------------
857
12 0.929013 1 Ne py 47 -0.929013 2 Ne py
858
9 -0.895480 1 Ne py 44 0.895480 2 Ne py
859
32 0.199384 1 Ne fyyy 67 -0.199384 2 Ne fyyy
860
27 0.199384 1 Ne fxxy 62 -0.199384 2 Ne fxxy
861
34 0.198937 1 Ne fyzz 69 -0.198937 2 Ne fyzz
858
47 0.933677 2 Ne py 12 -0.933677 1 Ne py
859
9 0.899975 1 Ne py 44 -0.899975 2 Ne py
860
32 -0.200385 1 Ne fyyy 67 0.200385 2 Ne fyyy
861
62 0.200385 2 Ne fxxy 27 -0.200385 1 Ne fxxy
862
34 -0.199936 1 Ne fyzz 69 0.199936 2 Ne fyzz
863
864
Vector 18 Occ=0.000000D+00 E= 1.265582D+00 Symmetry=a2u
864
MO Center= 2.6D-16, 9.0D-17, -4.2D-17, r^2= 2.3D+00
865
MO Center= 5.5D-32, -1.1D-28, -3.4D-16, r^2= 2.3D+00
865
866
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
866
867
----- ------------ --------------- ----- ------------ ---------------
867
48 0.940985 2 Ne pz 13 0.940985 1 Ne pz
868
13 0.940985 1 Ne pz 48 0.940985 2 Ne pz
868
869
39 -0.833303 2 Ne s 4 0.833303 1 Ne s
869
870
45 -0.822675 2 Ne pz 10 -0.822675 1 Ne pz
870
871
60 0.253847 2 Ne dzz 25 -0.253847 1 Ne dzz
871
872
38 0.212874 2 Ne s 3 -0.212874 1 Ne s
873
874
Vector 19 Occ=0.000000D+00 E= 2.813215D+00 Symmetry=a1g
874
MO Center= -4.9D-24, -7.2D-24, -2.1D-16, r^2= 2.3D+00
875
MO Center= -2.1D-18, 1.3D-17, -5.0D-17, r^2= 2.3D+00
875
876
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
876
877
----- ------------ --------------- ----- ------------ ---------------
877
878
25 0.689565 1 Ne dzz 60 0.689565 2 Ne dzz
878
20 -0.373868 1 Ne dxx 23 -0.373868 1 Ne dyy
879
58 -0.373868 2 Ne dyy 55 -0.373868 2 Ne dxx
879
20 -0.373868 1 Ne dxx 55 -0.373868 2 Ne dxx
880
58 -0.373868 2 Ne dyy 23 -0.373868 1 Ne dyy
881
882
Vector 20 Occ=0.000000D+00 E= 2.813671D+00 Symmetry=eu
882
MO Center= 1.7D-26, 1.2D-27, -2.8D-17, r^2= 2.3D+00
883
MO Center= -8.9D-16, 1.8D-15, 7.5D-14, r^2= 2.3D+00
883
884
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
884
885
----- ------------ --------------- ----- ------------ ---------------
885
22 1.225875 1 Ne dxz 57 -1.225875 2 Ne dxz
886
59 1.228749 2 Ne dyz 24 -1.228749 1 Ne dyz
973
974
Nr. of calls CPU time (s) Wall time (s) GFlops
974
975
--------------- ------------------- ------------------------------ -------------------
975
976
Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum
976
Overall 1 1 1 0.27 0.28 0.30 0.34 0.34 0.34 0.34 0.0 0.0 0.0
977
3c integr 1 1 1 1.30E-2 2.07E-2 2.60E-2 2.62E-2 2.62E-2 2.63E-2 2.63E-2 0.0 0.0 0.0
978
Energy 1 1 1 6.00E-3 6.50E-3 7.00E-3 8.45E-3 8.45E-3 8.45E-3 8.45E-3 0.0 0.0 0.0
979
3c integr 0 0 1 0.0 1.15E-2 2.30E-2 0.0 1.18E-2 2.38E-2 2.38E-2 0.0 0.0 0.0
980
First 2/3 0 1 3 0.0 7.50E-4 2.00E-3 0.0 5.95E-4 1.19E-3 3.97E-4 0.0 0.0 0.0
981
Final 1/3 1 1 1 0.0 0.0 0.0 6.34E-4 6.35E-4 6.37E-4 6.37E-4 0.0 0.0 0.0
982
Write 3c 1 1 1 0.0 0.0 0.0 1.00E-9 1.17E-4 2.35E-4 2.35E-4 0.0 0.0 0.0
983
Read 3c i 1 1 1 0.0 0.0 0.0 9.54E-7 5.14E-5 1.07E-4 1.07E-4 0.0 0.0 0.0
984
Fitting b 1 1 1 0.0 0.0 0.0 1.59E-3 1.59E-3 1.59E-3 1.59E-3 0.0 0.0 0.0
985
Schwarz i 1 1 1 5.00E-3 7.25E-3 8.00E-3 7.96E-3 7.99E-3 8.01E-3 8.01E-3 0.0 0.0 0.0
986
Form 4ci 1 1 1 3.00E-3 3.25E-3 4.00E-3 4.10E-3 4.10E-3 4.10E-3 4.10E-3 0.0 0.0 0.0
987
Form A & 1 1 1 1.00E-3 1.25E-3 2.00E-3 1.73E-3 1.73E-3 1.73E-3 1.73E-3 0.0 0.0 0.0
988
Denominat 1 1 1 1.00E-3 1.00E-3 1.00E-3 8.32E-4 8.45E-4 8.82E-4 8.82E-4 0.0 0.0 0.0
989
Pair Ener 1 1 1 0.0 7.50E-4 1.00E-3 8.11E-6 4.91E-4 8.78E-4 8.78E-4 0.0 0.0 0.0
977
Overall 1 1 1 0.26 0.28 0.29 0.35 0.35 0.35 0.35 0.0 0.0 0.0
978
3c integr 1 1 1 7.00E-3 1.95E-2 2.70E-2 2.64E-2 2.64E-2 2.64E-2 2.64E-2 0.0 0.0 0.0
979
Energy 1 1 1 6.00E-3 6.25E-3 7.00E-3 8.00E-3 8.00E-3 8.00E-3 8.00E-3 0.0 0.0 0.0
980
3c integr 0 0 1 0.0 1.20E-2 2.40E-2 0.0 1.18E-2 2.39E-2 2.39E-2 0.0 0.0 0.0
981
First 2/3 0 1 3 0.0 7.50E-4 2.00E-3 0.0 5.97E-4 1.20E-3 3.99E-4 0.0 0.0 0.0
982
Final 1/3 1 1 1 0.0 0.0 0.0 6.59E-4 6.59E-4 6.60E-4 6.60E-4 0.0 0.0 0.0
983
Write 3c 1 1 1 0.0 0.0 0.0 9.53E-7 1.08E-4 2.20E-4 2.20E-4 0.0 0.0 0.0
984
Read 3c i 1 1 1 0.0 0.0 0.0 9.54E-7 5.20E-5 1.07E-4 1.07E-4 0.0 0.0 0.0
985
Fitting b 1 1 1 1.00E-3 1.50E-3 2.00E-3 1.81E-3 1.81E-3 1.81E-3 1.81E-3 0.0 0.0 0.0
986
Schwarz i 1 1 1 5.00E-3 7.25E-3 8.00E-3 8.00E-3 8.02E-3 8.04E-3 8.04E-3 0.0 0.0 0.0
987
Form 4ci 1 1 1 3.00E-3 3.75E-3 4.00E-3 3.61E-3 3.61E-3 3.61E-3 3.61E-3 0.0 0.0 0.0
988
Form A & 1 1 1 1.00E-3 1.75E-3 2.00E-3 1.72E-3 1.72E-3 1.72E-3 1.72E-3 0.0 0.0 0.0
989
Denominat 1 1 1 0.0 0.0 0.0 8.28E-4 8.28E-4 8.28E-4 8.28E-4 0.0 0.0 0.0
990
Pair Ener 1 1 1 0.0 0.0 0.0 9.06E-6 4.89E-4 8.73E-4 8.73E-4 0.0 0.0 0.0
991
992
The average no. of pstat calls per process was 1.30D+01
992
993
with a timing overhead of 3.90D-06s
995
Task times cpu: 0.3s wall: 0.3s
996
Task times cpu: 0.3s wall: 0.4s
998
999
NWChem Input Module
1169
1166
-------------------------------------
1171
1168
Vector 2 Occ=2.000000D+00 E=-3.276971D+01 Symmetry=a1g
1172
MO Center= -1.3D-21, -4.4D-20, -6.5D-13, r^2= 1.8D+00
1169
MO Center= -2.6D-21, -4.4D-21, -5.3D-16, r^2= 1.8D+00
1173
1170
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1174
1171
----- ------------ --------------- ----- ------------ ---------------
1175
1172
1 0.686359 1 Ne s 36 0.686359 2 Ne s
1177
1174
Vector 3 Occ=2.000000D+00 E=-1.928535D+00 Symmetry=a1g
1178
MO Center= -8.3D-20, -2.5D-19, 1.2D-14, r^2= 2.1D+00
1175
MO Center= 5.2D-36, 7.7D-36, 2.5D-16, r^2= 2.1D+00
1179
1176
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1180
1177
----- ------------ --------------- ----- ------------ ---------------
1181
1178
37 0.413077 2 Ne s 2 0.413077 1 Ne s
1182
39 0.258482 2 Ne s 4 0.258482 1 Ne s
1179
4 0.258482 1 Ne s 39 0.258482 2 Ne s
1184
1181
Vector 4 Occ=2.000000D+00 E=-1.926287D+00 Symmetry=a2u
1185
MO Center= -1.2D-16, -1.8D-15, -1.3D-14, r^2= 2.1D+00
1182
MO Center= -5.5D-16, 1.5D-15, -9.5D-16, r^2= 2.1D+00
1186
1183
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1187
1184
----- ------------ --------------- ----- ------------ ---------------
1188
2 0.413268 1 Ne s 37 -0.413268 2 Ne s
1189
4 0.255459 1 Ne s 39 -0.255459 2 Ne s
1185
37 0.413268 2 Ne s 2 -0.413268 1 Ne s
1186
4 -0.255459 1 Ne s 39 0.255459 2 Ne s
1191
1188
Vector 5 Occ=2.000000D+00 E=-8.548848D-01 Symmetry=a1g
1192
MO Center= -1.4D-21, 2.5D-20, 4.8D-16, r^2= 2.1D+00
1189
MO Center= 5.2D-17, 8.9D-17, -1.4D-14, r^2= 2.1D+00
1193
1190
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1194
1191
----- ------------ --------------- ----- ------------ ---------------
1195
1192
10 0.334821 1 Ne pz 45 -0.334821 2 Ne pz
1196
42 -0.284078 2 Ne pz 7 0.284078 1 Ne pz
1193
7 0.284078 1 Ne pz 42 -0.284078 2 Ne pz
1197
1194
13 0.236686 1 Ne pz 48 -0.236686 2 Ne pz
1199
1196
Vector 6 Occ=2.000000D+00 E=-8.469794D-01 Symmetry=eu
1200
MO Center= 3.5D-19, -3.6D-19, -2.7D-17, r^2= 2.2D+00
1197
MO Center= -3.9D-17, -8.8D-17, -1.3D-16, r^2= 2.2D+00
1201
1198
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1202
1199
----- ------------ --------------- ----- ------------ ---------------
1203
8 0.335674 1 Ne px 43 0.335674 2 Ne px
1204
40 0.285562 2 Ne px 5 0.285562 1 Ne px
1205
11 0.236660 1 Ne px 46 0.236660 2 Ne px
1200
9 0.308127 1 Ne py 44 0.308127 2 Ne py
1201
6 0.262128 1 Ne py 41 0.262128 2 Ne py
1202
47 0.217238 2 Ne py 12 0.217238 1 Ne py
1207
1204
Vector 7 Occ=2.000000D+00 E=-8.469794D-01 Symmetry=eu
1208
MO Center= 2.6D-20, 3.1D-19, 1.2D-16, r^2= 2.2D+00
1205
MO Center= -1.1D-17, 4.7D-18, -6.9D-17, r^2= 2.2D+00
1209
1206
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1210
1207
----- ------------ --------------- ----- ------------ ---------------
1211
9 0.335674 1 Ne py 44 0.335674 2 Ne py
1212
41 0.285562 2 Ne py 6 0.285562 1 Ne py
1213
47 0.236660 2 Ne py 12 0.236660 1 Ne py
1208
8 0.308127 1 Ne px 43 0.308127 2 Ne px
1209
40 0.262128 2 Ne px 5 0.262128 1 Ne px
1210
11 0.217238 1 Ne px 46 0.217238 2 Ne px
1215
1212
Vector 8 Occ=2.000000D+00 E=-8.443350D-01 Symmetry=eg
1216
MO Center= -2.8D-16, 6.8D-16, -2.6D-16, r^2= 2.2D+00
1213
MO Center= 5.7D-16, -1.1D-15, -2.4D-16, r^2= 2.2D+00
1217
1214
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1218
1215
----- ------------ --------------- ----- ------------ ---------------
1219
8 0.329803 1 Ne px 43 -0.329803 2 Ne px
1220
40 -0.278301 2 Ne px 5 0.278301 1 Ne px
1221
46 -0.228356 2 Ne px 11 0.228356 1 Ne px
1216
9 0.284065 1 Ne py 44 -0.284065 2 Ne py
1217
41 -0.239706 2 Ne py 6 0.239706 1 Ne py
1218
47 -0.196688 2 Ne py 12 0.196688 1 Ne py
1219
43 0.187248 2 Ne px 8 -0.187248 1 Ne px
1220
5 -0.158007 1 Ne px 40 0.158007 2 Ne px
1223
1222
Vector 9 Occ=2.000000D+00 E=-8.443350D-01 Symmetry=eg
1224
MO Center= -2.4D-16, 1.9D-15, -1.2D-16, r^2= 2.2D+00
1223
MO Center= -3.3D-16, -2.2D-16, -2.3D-16, r^2= 2.2D+00
1225
1224
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1226
1225
----- ------------ --------------- ----- ------------ ---------------
1227
44 0.329803 2 Ne py 9 -0.329803 1 Ne py
1228
41 0.278301 2 Ne py 6 -0.278301 1 Ne py
1229
12 -0.228356 1 Ne py 47 0.228356 2 Ne py
1226
8 -0.284065 1 Ne px 43 0.284065 2 Ne px
1227
5 -0.239706 1 Ne px 40 0.239706 2 Ne px
1228
11 -0.196688 1 Ne px 46 0.196688 2 Ne px
1229
9 -0.187248 1 Ne py 44 0.187248 2 Ne py
1230
41 0.158007 2 Ne py 6 -0.158007 1 Ne py
1231
1232
Vector 10 Occ=2.000000D+00 E=-8.363825D-01 Symmetry=a2u
1232
MO Center= 8.0D-17, 7.4D-17, -7.9D-17, r^2= 2.2D+00
1233
MO Center= -1.8D-16, 2.7D-16, 1.4D-14, r^2= 2.2D+00
1233
1234
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1234
1235
----- ------------ --------------- ----- ------------ ---------------
1235
10 0.343183 1 Ne pz 45 0.343183 2 Ne pz
1236
7 0.289451 1 Ne pz 42 0.289451 2 Ne pz
1236
45 0.343183 2 Ne pz 10 0.343183 1 Ne pz
1237
42 0.289451 2 Ne pz 7 0.289451 1 Ne pz
1237
1238
48 0.235513 2 Ne pz 13 0.235513 1 Ne pz
1239
1240
Vector 11 Occ=0.000000D+00 E= 7.700786D-01 Symmetry=a1g
1240
MO Center= 1.5D-22, -2.8D-21, -2.8D-16, r^2= 1.5D+00
1241
MO Center= -3.1D-18, -7.4D-18, -2.6D-16, r^2= 1.5D+00
1241
1242
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1242
1243
----- ------------ --------------- ----- ------------ ---------------
1243
1244
39 1.673917 2 Ne s 4 1.673917 1 Ne s
1244
1245
23 -0.527168 1 Ne dyy 20 -0.527168 1 Ne dxx
1245
1246
55 -0.527168 2 Ne dxx 58 -0.527168 2 Ne dyy
1246
1247
25 -0.507836 1 Ne dzz 60 -0.507836 2 Ne dzz
1247
45 0.470750 2 Ne pz 10 -0.470750 1 Ne pz
1248
10 -0.470750 1 Ne pz 45 0.470750 2 Ne pz
1249
1250
Vector 12 Occ=0.000000D+00 E= 9.067313D-01 Symmetry=a2u
1250
MO Center= -4.1D-19, -2.1D-17, -1.3D-15, r^2= 4.1D+00
1251
MO Center= 1.1D-16, -1.7D-16, -8.4D-16, r^2= 4.1D+00
1251
1252
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1252
1253
----- ------------ --------------- ----- ------------ ---------------
1253
1254
4 -1.893591 1 Ne s 39 1.893591 2 Ne s
1257
1258
3 0.500887 1 Ne s 38 -0.500887 2 Ne s
1259
1260
Vector 13 Occ=0.000000D+00 E= 9.624233D-01 Symmetry=a1g
1260
MO Center= 1.2D-23, -2.2D-21, -1.5D-16, r^2= 4.4D+00
1261
MO Center= 6.7D-19, 1.5D-18, -1.1D-15, r^2= 4.4D+00
1261
1262
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1262
1263
----- ------------ --------------- ----- ------------ ---------------
1263
1264
4 1.134860 1 Ne s 39 1.134860 2 Ne s
1264
45 -0.748443 2 Ne pz 10 0.748443 1 Ne pz
1265
10 0.748443 1 Ne pz 45 -0.748443 2 Ne pz
1265
1266
13 -0.744005 1 Ne pz 48 0.744005 2 Ne pz
1266
1267
25 -0.349211 1 Ne dzz 60 -0.349211 2 Ne dzz
1267
1268
23 -0.336085 1 Ne dyy 20 -0.336085 1 Ne dxx
1269
1270
Vector 14 Occ=0.000000D+00 E= 9.981132D-01 Symmetry=eu
1270
MO Center= 4.0D-19, 1.3D-17, -7.5D-14, r^2= 3.0D+00
1271
MO Center= 3.5D-19, 1.1D-19, -3.5D-18, r^2= 3.0D+00
1271
1272
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1272
1273
----- ------------ --------------- ----- ------------ ---------------
1273
11 0.903035 1 Ne px 46 0.903035 2 Ne px
1274
8 -0.897551 1 Ne px 43 -0.897551 2 Ne px
1275
31 0.204127 1 Ne fxzz 66 0.204127 2 Ne fxzz
1276
29 0.203703 1 Ne fxyy 64 0.203703 2 Ne fxyy
1277
26 0.203703 1 Ne fxxx 61 0.203703 2 Ne fxxx
1274
46 0.873678 2 Ne px 11 0.873678 1 Ne px
1275
8 -0.868373 1 Ne px 43 -0.868373 2 Ne px
1276
12 0.276632 1 Ne py 47 0.276632 2 Ne py
1277
44 -0.274952 2 Ne py 9 -0.274952 1 Ne py
1278
31 0.197491 1 Ne fxzz 66 0.197491 2 Ne fxzz
1279
1280
Vector 15 Occ=0.000000D+00 E= 9.981132D-01 Symmetry=eu
1280
MO Center= -7.5D-22, 4.4D-21, -3.1D-16, r^2= 3.0D+00
1281
MO Center= -4.1D-20, 1.3D-19, 4.8D-16, r^2= 3.0D+00
1281
1282
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1282
1283
----- ------------ --------------- ----- ------------ ---------------
1283
47 0.903035 2 Ne py 12 0.903035 1 Ne py
1284
9 -0.897551 1 Ne py 44 -0.897551 2 Ne py
1285
34 0.204127 1 Ne fyzz 69 0.204127 2 Ne fyzz
1286
62 0.203703 2 Ne fxxy 27 0.203703 1 Ne fxxy
1287
67 0.203703 2 Ne fyyy 32 0.203703 1 Ne fyyy
1284
12 0.873678 1 Ne py 47 0.873678 2 Ne py
1285
44 -0.868373 2 Ne py 9 -0.868373 1 Ne py
1286
11 -0.276632 1 Ne px 46 -0.276632 2 Ne px
1287
43 0.274952 2 Ne px 8 0.274952 1 Ne px
1288
34 0.197491 1 Ne fyzz 69 0.197491 2 Ne fyzz
1289
1290
Vector 16 Occ=0.000000D+00 E= 1.059497D+00 Symmetry=eg
1290
MO Center= 6.8D-18, -4.8D-18, 3.1D-14, r^2= 3.1D+00
1291
MO Center= 2.8D-17, 2.8D-16, -6.9D-17, r^2= 3.1D+00
1291
1292
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1292
1293
----- ------------ --------------- ----- ------------ ---------------
1293
46 0.761822 2 Ne px 11 -0.761822 1 Ne px
1294
43 -0.734324 2 Ne px 8 0.734324 1 Ne px
1295
12 0.539850 1 Ne py 47 -0.539850 2 Ne py
1296
9 -0.520364 1 Ne py 44 0.520364 2 Ne py
1297
61 0.163502 2 Ne fxxx 26 -0.163502 1 Ne fxxx
1294
12 0.933576 1 Ne py 47 -0.933576 2 Ne py
1295
9 -0.899878 1 Ne py 44 0.899878 2 Ne py
1296
32 0.200363 1 Ne fyyy 67 -0.200363 2 Ne fyyy
1297
27 0.200363 1 Ne fxxy 62 -0.200363 2 Ne fxxy
1298
34 0.199914 1 Ne fyzz 69 -0.199914 2 Ne fyzz
1299
1300
Vector 17 Occ=0.000000D+00 E= 1.059497D+00 Symmetry=eg
1300
MO Center= -6.3D-18, -8.9D-18, 4.4D-14, r^2= 3.1D+00
1301
MO Center= 1.4D-17, 2.3D-19, -5.0D-16, r^2= 3.1D+00
1301
1302
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1302
1303
----- ------------ --------------- ----- ------------ ---------------
1303
47 0.761822 2 Ne py 12 -0.761822 1 Ne py
1304
44 -0.734324 2 Ne py 9 0.734324 1 Ne py
1305
46 0.539850 2 Ne px 11 -0.539850 1 Ne px
1306
43 -0.520364 2 Ne px 8 0.520364 1 Ne px
1307
67 0.163502 2 Ne fyyy 32 -0.163502 1 Ne fyyy
1304
11 -0.933576 1 Ne px 46 0.933576 2 Ne px
1305
8 0.899878 1 Ne px 43 -0.899878 2 Ne px
1306
26 -0.200363 1 Ne fxxx 61 0.200363 2 Ne fxxx
1307
29 -0.200363 1 Ne fxyy 64 0.200363 2 Ne fxyy
1308
31 -0.199914 1 Ne fxzz 66 0.199914 2 Ne fxzz
1309
1310
Vector 18 Occ=0.000000D+00 E= 1.265582D+00 Symmetry=a2u
1310
MO Center= 9.8D-18, 1.1D-18, -7.1D-16, r^2= 2.3D+00
1311
MO Center= 2.0D-16, -3.8D-16, -5.6D-16, r^2= 2.3D+00
1311
1312
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1312
1313
----- ------------ --------------- ----- ------------ ---------------
1313
1314
13 0.940985 1 Ne pz 48 0.940985 2 Ne pz
1471
1471
Performance information
1472
1472
-----------------------
1474
Timer overhead = 4.00D-07 seconds/call
1474
Timer overhead = 2.00D-07 seconds/call
1476
1476
Nr. of calls CPU time (s) Wall time (s) GFlops
1477
1477
--------------- ------------------- ------------------------------ -------------------
1478
1478
Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum
1479
Overall 1 1 1 4.40E-2 5.00E-2 5.70E-2 5.66E-2 5.66E-2 5.66E-2 5.66E-2 0.0 0.0 0.0
1480
3c integr 1 1 1 1.50E-2 2.20E-2 2.60E-2 2.57E-2 2.57E-2 2.57E-2 2.57E-2 0.0 0.0 0.0
1481
Energy 1 1 1 6.00E-3 6.75E-3 7.00E-3 7.49E-3 7.49E-3 7.49E-3 7.49E-3 0.0 0.0 0.0
1482
3c integr 0 0 1 0.0 1.20E-2 2.40E-2 0.0 1.17E-2 2.35E-2 2.35E-2 0.0 0.0 0.0
1483
First 2/3 0 1 3 0.0 5.00E-4 1.00E-3 0.0 5.94E-4 1.19E-3 3.96E-4 0.0 0.0 0.0
1484
Final 1/3 1 1 1 0.0 7.50E-4 1.00E-3 5.38E-4 5.39E-4 5.39E-4 5.39E-4 0.0 0.0 0.0
1485
Write 3c 1 1 1 0.0 0.0 0.0 1.19E-6 1.17E-4 2.35E-4 2.35E-4 0.0 0.0 0.0
1486
Read 3c i 1 1 1 0.0 0.0 0.0 9.54E-7 4.88E-5 9.70E-5 9.70E-5 0.0 0.0 0.0
1487
Fitting b 1 1 1 0.0 1.00E-3 2.00E-3 1.85E-3 1.85E-3 1.85E-3 1.85E-3 0.0 0.0 0.0
1488
Schwarz i 1 1 1 1.00E-2 1.20E-2 1.30E-2 1.28E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0
1489
Form 4ci 1 1 1 4.00E-3 4.00E-3 4.00E-3 3.41E-3 3.41E-3 3.41E-3 3.41E-3 0.0 0.0 0.0
1490
Form A & 1 1 1 9.99E-4 1.00E-3 1.00E-3 1.59E-3 1.59E-3 1.59E-3 1.59E-3 0.0 0.0 0.0
1491
Denominat 1 1 1 0.0 7.50E-4 1.00E-3 8.30E-4 8.43E-4 8.77E-4 8.77E-4 0.0 0.0 0.0
1492
Pair Ener 1 1 1 0.0 7.50E-4 1.00E-3 8.11E-6 4.90E-4 8.75E-4 8.75E-4 0.0 0.0 0.0
1479
Overall 1 1 1 2.80E-2 4.67E-2 5.70E-2 5.88E-2 5.88E-2 5.88E-2 5.88E-2 0.0 0.0 0.0
1480
3c integr 1 1 1 8.00E-3 1.97E-2 2.70E-2 2.71E-2 2.71E-2 2.71E-2 2.71E-2 0.0 0.0 0.0
1481
Energy 1 1 1 6.00E-3 6.75E-3 7.00E-3 7.51E-3 7.51E-3 7.51E-3 7.51E-3 0.0 0.0 0.0
1482
3c integr 0 0 1 0.0 1.17E-2 2.40E-2 0.0 1.19E-2 2.42E-2 2.42E-2 0.0 0.0 0.0
1483
First 2/3 0 1 3 0.0 5.00E-4 1.00E-3 0.0 6.05E-4 1.23E-3 4.09E-4 0.0 0.0 0.0
1484
Final 1/3 1 1 1 0.0 7.50E-4 1.00E-3 1.08E-3 1.08E-3 1.08E-3 1.08E-3 0.0 0.0 0.0
1485
Write 3c 1 1 1 0.0 0.0 0.0 9.54E-7 1.25E-4 2.49E-4 2.49E-4 0.0 0.0 0.0
1486
Read 3c i 1 1 1 0.0 0.0 0.0 1.00E-9 4.97E-5 9.99E-5 9.99E-5 0.0 0.0 0.0
1487
Fitting b 1 1 1 0.0 5.00E-4 1.00E-3 1.76E-3 1.76E-3 1.76E-3 1.76E-3 0.0 0.0 0.0
1488
Schwarz i 1 1 1 2.00E-3 1.02E-2 1.30E-2 1.29E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0
1489
Form 4ci 1 1 1 3.00E-3 3.00E-3 3.00E-3 3.33E-3 3.33E-3 3.33E-3 3.33E-3 0.0 0.0 0.0
1490
Form A & 1 1 1 2.00E-3 2.00E-3 2.00E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-3 0.0 0.0 0.0
1491
Denominat 1 1 1 9.99E-4 1.00E-3 1.00E-3 8.32E-4 8.34E-4 8.37E-4 8.37E-4 0.0 0.0 0.0
1492
Pair Ener 1 1 1 0.0 2.50E-4 1.00E-3 7.87E-6 4.89E-4 8.78E-4 8.78E-4 0.0 0.0 0.0
1494
1494
The average no. of pstat calls per process was 1.30D+01
1495
with a timing overhead of 5.20D-06s
1495
with a timing overhead of 2.60D-06s
1498
1498
Task times cpu: 0.1s wall: 0.1s
1549
1549
AUTHORS & CONTRIBUTORS
1550
1550
----------------------
1551
1551
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
1552
M. Valiev, H. J. J. Van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
1552
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
1553
1553
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
1554
R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
1555
M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu,
1556
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
1554
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
1555
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
1556
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
1557
1557
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
1558
1558
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
1559
1559
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,