490
490
16 a" 17 a" 18 a' 19 a' 20 a'
491
491
21 a' 22 a' 23 a' 24 a' 25 a"
493
Time after variat. SCF: 1.6
494
Time prior to 1st pass: 1.6
493
Time after variat. SCF: 1.8
494
Time prior to 1st pass: 1.8
496
Grid_pts file = ./acr-camb3lyp-direct.gridpts.0
496
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/acr-camb3lyp-direct.gridpts.0
497
497
Record size in doubles = 12289 No. of grid_pts per rec = 3070
498
Max. records in memory = 16 Max. recs in file = 140426
498
Max. records in memory = 16 Max. recs in file = 111143
501
501
Memory utilization after 1st SCF pass:
502
Heap Space remaining (MW): 12.91 12909072
503
Stack Space remaining (MW): 13.11 13106129
502
Heap Space remaining (MW): 16.19 16185872
503
Stack Space remaining (MW): 16.38 16382929
505
505
convergence iter energy DeltaE RMS-Dens Diis-err time
506
506
---------------- ----- ----------------- --------- --------- --------- ------
507
d= 0,ls=0.0,diis 1 -191.6344505330 -2.95D+02 7.64D-03 1.07D+00 22.0
508
d= 0,ls=0.0,diis 2 -191.6237959418 1.07D-02 4.33D-03 1.44D+00 48.1
509
d= 0,ls=0.0,diis 3 -191.7438321236 -1.20D-01 5.84D-04 2.91D-02 74.0
510
d= 0,ls=0.0,diis 4 -191.7466294352 -2.80D-03 2.27D-04 1.42D-03 100.0
511
d= 0,ls=0.0,diis 5 -191.7468325746 -2.03D-04 9.99D-05 1.45D-04 126.0
512
d= 0,ls=0.0,diis 6 -191.7468673399 -3.48D-05 4.09D-05 2.55D-05 152.0
513
d= 0,ls=0.0,diis 7 -191.7468722829 -4.94D-06 2.60D-05 5.17D-06 178.0
514
d= 0,ls=0.0,diis 8 -191.7468731872 -9.04D-07 5.58D-06 2.04D-07 203.9
517
Total DFT energy = -191.746873187208
518
One electron energy = -463.659470010541
519
Coulomb energy = 194.720320925013
520
Exchange-Corr. energy = -26.053724627427
507
d= 0,ls=0.0,diis 1 -191.6344505711 -2.95D+02 7.64D-03 1.07D+00 22.2
508
d= 0,ls=0.0,diis 2 -191.6237959390 1.07D-02 4.33D-03 1.44D+00 48.4
509
d= 0,ls=0.0,diis 3 -191.7438321229 -1.20D-01 5.84D-04 2.91D-02 75.0
510
d= 0,ls=0.0,diis 4 -191.7466294352 -2.80D-03 2.27D-04 1.42D-03 101.5
511
d= 0,ls=0.0,diis 5 -191.7468325747 -2.03D-04 9.99D-05 1.45D-04 127.8
512
d= 0,ls=0.0,diis 6 -191.7468673399 -3.48D-05 4.09D-05 2.55D-05 154.2
513
d= 0,ls=0.0,diis 7 -191.7468722829 -4.94D-06 2.60D-05 5.17D-06 180.5
514
d= 0,ls=0.0,diis 8 -191.7468731873 -9.04D-07 5.58D-06 2.04D-07 206.5
517
Total DFT energy = -191.746873187253
518
One electron energy = -463.659470010684
519
Coulomb energy = 194.720320925153
520
Exchange-Corr. energy = -26.053724627469
521
521
Nuclear repulsion energy = 103.246000525747
523
Numeric. integr. density = 30.000002877185
523
Numeric. integr. density = 30.000002877218
525
Total iterative time = 202.3s
525
Total iterative time = 204.7s
530
530
------------------------------------
532
532
Vector 4 Occ=2.000000D+00 E=-1.033188D+01 Symmetry=a'
533
MO Center= -4.5D-01, 5.6D-01, -1.2D-13, r^2= 3.3D-02
533
MO Center= -4.5D-01, 5.6D-01, -1.6D-13, r^2= 3.3D-02
534
534
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
535
535
----- ------------ --------------- ----- ------------ ---------------
538
538
Vector 5 Occ=2.000000D+00 E=-1.199297D+00 Symmetry=a'
539
MO Center= 1.8D-02, -1.4D+00, -3.8D-11, r^2= 5.4D-01
539
MO Center= 1.8D-02, -1.4D+00, -4.9D-11, r^2= 5.4D-01
540
540
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
541
541
----- ------------ --------------- ----- ------------ ---------------
542
92 0.437320 4 O s 62 0.246926 3 C s
542
92 -0.437320 4 O s 62 -0.246926 3 C s
545
545
Vector 6 Occ=2.000000D+00 E=-9.596880D-01 Symmetry=a'
546
MO Center= -8.6D-02, 8.9D-01, 1.1D-11, r^2= 1.4D+00
546
MO Center= -8.6D-02, 8.9D-01, -2.9D-11, r^2= 1.4D+00
547
547
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
548
548
----- ------------ --------------- ----- ------------ ---------------
549
549
32 0.339880 2 C s 2 0.303153 1 C s
551
551
Vector 7 Occ=2.000000D+00 E=-7.924400D-01 Symmetry=a'
552
MO Center= 1.2D-01, 6.3D-01, -4.6D-12, r^2= 2.6D+00
552
MO Center= 1.2D-01, 6.3D-01, -2.1D-12, r^2= 2.6D+00
553
553
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
554
554
----- ------------ --------------- ----- ------------ ---------------
555
2 0.293546 1 C s 62 -0.259598 3 C s
556
4 0.182197 1 C s 92 0.162749 4 O s
555
2 -0.293546 1 C s 62 0.259598 3 C s
556
4 -0.182197 1 C s 92 -0.162749 4 O s
558
558
Vector 8 Occ=2.000000D+00 E=-7.154332D-01 Symmetry=a'
559
MO Center= 1.1D-01, 1.7D-01, -2.3D-11, r^2= 2.6D+00
559
MO Center= 1.1D-01, 1.7D-01, -4.2D-11, r^2= 2.6D+00
560
560
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
561
561
----- ------------ --------------- ----- ------------ ---------------
562
562
32 0.208949 2 C s 62 -0.190388 3 C s
563
563
34 0.158459 2 C s
565
565
Vector 9 Occ=2.000000D+00 E=-6.139837D-01 Symmetry=a'
566
MO Center= 2.8D-01, 2.8D-01, -1.3D-11, r^2= 2.8D+00
566
MO Center= 2.8D-01, 2.8D-01, -2.6D-11, r^2= 2.8D+00
567
567
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
568
568
----- ------------ --------------- ----- ------------ ---------------
569
68 0.191167 3 C px 65 0.171114 3 C px
570
39 0.161777 2 C py 136 -0.159615 6 H s
571
8 -0.159487 1 C px 5 -0.158037 1 C px
569
68 -0.191167 3 C px 65 -0.171114 3 C px
570
39 -0.161777 2 C py 136 0.159615 6 H s
571
8 0.159487 1 C px 5 0.158037 1 C px
573
573
Vector 10 Occ=2.000000D+00 E=-6.100732D-01 Symmetry=a'
574
MO Center= -1.9D-01, 3.3D-01, 1.1D-10, r^2= 4.1D+00
574
MO Center= -1.9D-01, 3.3D-01, 9.0D-11, r^2= 4.1D+00
575
575
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
576
576
----- ------------ --------------- ----- ------------ ---------------
577
99 0.193769 4 O py 9 0.193013 1 C py
578
6 0.186332 1 C py 122 0.172352 5 H s
579
92 -0.171590 4 O s 96 0.169327 4 O py
577
99 -0.193769 4 O py 9 -0.193013 1 C py
578
6 -0.186332 1 C py 122 -0.172352 5 H s
579
92 0.171590 4 O s 96 -0.169327 4 O py
581
581
Vector 11 Occ=2.000000D+00 E=-5.515546D-01 Symmetry=a'
582
MO Center= -6.5D-02, -5.1D-01, -1.8D-09, r^2= 3.4D+00
582
MO Center= -6.5D-02, -5.1D-01, -1.1D-24, r^2= 3.4D+00
583
583
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
584
584
----- ------------ --------------- ----- ------------ ---------------
585
585
99 0.264886 4 O py 96 0.229523 4 O py
595
595
103 0.200474 4 O pz
597
597
Vector 13 Occ=2.000000D+00 E=-5.165000D-01 Symmetry=a'
598
MO Center= -1.6D-01, 1.0D+00, 1.1D-11, r^2= 2.8D+00
598
MO Center= -1.6D-01, 1.0D+00, 1.6D-11, r^2= 2.8D+00
599
599
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
600
600
----- ------------ --------------- ----- ------------ ---------------
601
8 0.197177 1 C px 136 0.184264 6 H s
602
5 0.184059 1 C px 38 -0.182131 2 C px
603
150 0.172779 7 H s 35 -0.162516 2 C px
601
8 -0.197177 1 C px 136 -0.184264 6 H s
602
5 -0.184059 1 C px 38 0.182131 2 C px
603
150 -0.172779 7 H s 35 0.162516 2 C px
605
605
Vector 14 Occ=2.000000D+00 E=-4.090623D-01 Symmetry=a"
606
MO Center= -1.3D-01, 6.8D-01, -2.5D-10, r^2= 2.5D+00
606
MO Center= -1.3D-01, 6.8D-01, 1.6D-10, r^2= 2.5D+00
607
607
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
608
608
----- ------------ --------------- ----- ------------ ---------------
609
609
10 0.256129 1 C pz 40 0.253973 2 C pz
631
631
97 0.188370 4 O pz 67 -0.172290 3 C pz
633
633
Vector 17 Occ=0.000000D+00 E= 1.140447D-01 Symmetry=a'
634
MO Center= 8.6D-01, 1.9D+00, 6.1D-11, r^2= 6.1D+00
634
MO Center= 8.6D-01, 1.9D+00, 1.1D-11, r^2= 6.1D+00
635
635
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
636
636
----- ------------ --------------- ----- ------------ ---------------
637
4 3.337445 1 C s 137 -1.582877 6 H s
638
123 -1.293098 5 H s 64 1.193197 3 C s
639
165 -1.049533 8 H s 41 -0.870536 2 C px
640
34 -0.700238 2 C s 71 0.631736 3 C px
641
151 -0.566778 7 H s 42 -0.479526 2 C py
637
4 -3.337445 1 C s 137 1.582877 6 H s
638
123 1.293098 5 H s 64 -1.193197 3 C s
639
165 1.049533 8 H s 41 0.870536 2 C px
640
34 0.700238 2 C s 71 -0.631736 3 C px
641
151 0.566778 7 H s 42 0.479526 2 C py
643
643
Vector 18 Occ=0.000000D+00 E= 1.245967D-01 Symmetry=a'
644
MO Center= -4.7D-01, 1.1D+00, 5.1D-10, r^2= 7.7D+00
644
MO Center= -4.7D-01, 1.1D+00, -2.0D-12, r^2= 7.7D+00
645
645
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
646
646
----- ------------ --------------- ----- ------------ ---------------
647
647
151 1.634802 7 H s 34 -1.522761 2 C s
680
680
64 -0.764391 3 C s 4 0.376812 1 C s
682
682
Vector 22 Occ=0.000000D+00 E= 2.437701D-01 Symmetry=a'
683
MO Center= 5.8D-01, 4.1D-01, -7.3D-11, r^2= 7.1D+00
683
MO Center= 5.8D-01, 4.1D-01, -8.3D-11, r^2= 7.1D+00
684
684
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
685
685
----- ------------ --------------- ----- ------------ ---------------
686
34 6.088677 2 C s 4 -3.540070 1 C s
687
72 -2.659521 3 C py 41 2.633024 2 C px
688
12 2.315205 1 C py 64 -1.646158 3 C s
689
94 -1.605281 4 O s 151 0.973319 7 H s
690
137 0.493202 6 H s 69 -0.490894 3 C py
686
34 -6.088677 2 C s 4 3.540070 1 C s
687
72 2.659521 3 C py 41 -2.633024 2 C px
688
12 -2.315205 1 C py 64 1.646158 3 C s
689
94 1.605281 4 O s 151 -0.973319 7 H s
690
137 -0.493202 6 H s 69 0.490894 3 C py
692
692
Vector 23 Occ=0.000000D+00 E= 2.943711D-01 Symmetry=a'
693
MO Center= -1.1D-01, 6.7D-01, -3.4D-12, r^2= 6.4D+00
693
MO Center= -1.1D-01, 6.7D-01, 3.7D-11, r^2= 6.4D+00
694
694
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
695
695
----- ------------ --------------- ----- ------------ ---------------
696
34 4.627029 2 C s 64 -4.553895 3 C s
697
12 2.739338 1 C py 4 -2.144130 1 C s
698
41 2.128696 2 C px 94 1.931749 4 O s
699
151 1.209883 7 H s 123 -1.159776 5 H s
700
71 0.898635 3 C px 102 0.795083 4 O py
696
34 -4.627029 2 C s 64 4.553895 3 C s
697
12 -2.739338 1 C py 4 2.144130 1 C s
698
41 -2.128696 2 C px 94 -1.931749 4 O s
699
151 -1.209883 7 H s 123 1.159776 5 H s
700
71 -0.898635 3 C px 102 -0.795083 4 O py
702
702
Vector 24 Occ=0.000000D+00 E= 3.368131D-01 Symmetry=a'
703
MO Center= -3.5D-01, 7.6D-01, -2.5D-12, r^2= 5.3D+00
703
MO Center= -3.5D-01, 7.6D-01, 5.6D-11, r^2= 5.3D+00
704
704
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
705
705
----- ------------ --------------- ----- ------------ ---------------
706
4 5.431584 1 C s 42 -5.068755 2 C py
707
34 -3.919592 2 C s 12 -3.152724 1 C py
708
11 -1.811261 1 C px 137 1.494835 6 H s
709
165 -1.489723 8 H s 71 1.347529 3 C px
710
64 -1.278857 3 C s 41 -1.043720 2 C px
706
4 -5.431584 1 C s 42 5.068755 2 C py
707
34 3.919592 2 C s 12 3.152724 1 C py
708
11 1.811261 1 C px 137 -1.494835 6 H s
709
165 1.489723 8 H s 71 -1.347529 3 C px
710
64 1.278857 3 C s 41 1.043720 2 C px
712
712
Vector 25 Occ=0.000000D+00 E= 3.510225D-01 Symmetry=a"
713
MO Center= 6.9D-02, 5.0D-01, 2.5D-10, r^2= 4.2D+00
713
MO Center= 6.9D-02, 5.0D-01, -7.9D-10, r^2= 4.2D+00
714
714
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
715
715
----- ------------ --------------- ----- ------------ ---------------
716
73 0.672527 3 C pz 13 0.595198 1 C pz
717
70 -0.496240 3 C pz 10 -0.460169 1 C pz
718
43 0.364013 2 C pz 40 -0.351911 2 C pz
719
67 -0.164414 3 C pz 7 -0.153034 1 C pz
716
73 -0.672527 3 C pz 13 -0.595198 1 C pz
717
70 0.496240 3 C pz 10 0.460169 1 C pz
718
43 -0.364013 2 C pz 40 0.351911 2 C pz
719
67 0.164414 3 C pz 7 0.153034 1 C pz
721
721
Vector 26 Occ=0.000000D+00 E= 3.807130D-01 Symmetry=a'
722
MO Center= 3.7D-01, 8.9D-01, 3.2D-10, r^2= 3.6D+00
722
MO Center= 3.7D-01, 8.9D-01, 9.6D-10, r^2= 3.6D+00
723
723
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
724
724
----- ------------ --------------- ----- ------------ ---------------
725
725
64 -2.650813 3 C s 42 -1.831954 2 C py
738
738
67 -0.183721 3 C pz 40 0.169031 2 C pz
740
740
Vector 28 Occ=0.000000D+00 E= 4.137715D-01 Symmetry=a'
741
MO Center= -1.2D-01, 4.6D-01, 8.1D-11, r^2= 4.5D+00
741
MO Center= -1.2D-01, 4.6D-01, 6.2D-11, r^2= 4.5D+00
742
742
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
743
743
----- ------------ --------------- ----- ------------ ---------------
744
64 -4.026279 3 C s 4 3.251321 1 C s
745
42 -2.898050 2 C py 11 -1.987983 1 C px
746
94 1.584236 4 O s 71 1.464686 3 C px
747
122 -1.350011 5 H s 137 1.020302 6 H s
748
150 -0.936668 7 H s 164 0.920386 8 H s
744
64 4.026279 3 C s 4 -3.251321 1 C s
745
42 2.898050 2 C py 11 1.987983 1 C px
746
94 -1.584236 4 O s 71 -1.464686 3 C px
747
122 1.350011 5 H s 137 -1.020302 6 H s
748
150 0.936668 7 H s 164 -0.920386 8 H s
750
750
Vector 29 Occ=0.000000D+00 E= 4.470411D-01 Symmetry=a'
751
MO Center= 2.0D-01, 2.1D-01, -5.2D-10, r^2= 5.6D+00
751
MO Center= 2.0D-01, 2.1D-01, -5.5D-10, r^2= 5.6D+00
752
752
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
753
753
----- ------------ --------------- ----- ------------ ---------------
754
34 -3.360613 2 C s 71 -2.711539 3 C px
755
11 2.397903 1 C px 64 2.250720 3 C s
756
137 -1.894802 6 H s 72 1.870204 3 C py
757
42 1.621120 2 C py 165 1.427059 8 H s
758
123 1.372775 5 H s 41 -1.275992 2 C px
754
34 3.360613 2 C s 71 2.711539 3 C px
755
11 -2.397903 1 C px 64 -2.250720 3 C s
756
137 1.894802 6 H s 72 -1.870204 3 C py
757
42 -1.621120 2 C py 165 -1.427059 8 H s
758
123 -1.372775 5 H s 41 1.275992 2 C px
760
760
Vector 30 Occ=0.000000D+00 E= 4.621999D-01 Symmetry=a"
761
MO Center= -3.1D-01, 9.4D-01, 3.4D-09, r^2= 4.0D+00
761
MO Center= -3.1D-01, 9.4D-01, 1.3D-09, r^2= 4.0D+00
762
762
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
763
763
----- ------------ --------------- ----- ------------ ---------------
764
764
43 1.917141 2 C pz 13 -1.407853 1 C pz
862
862
Memory Information
863
863
------------------
864
Available GA space size is 104826624 doubles
865
Available MA space size is 26212744 doubles
864
Available GA space size is 131041024 doubles
865
Available MA space size is 32766344 doubles
866
866
Length of a trial vector is 2415
867
867
Estimated peak GA usage is 1391924 doubles
868
868
Estimated peak MA usage is 1268000 doubles
869
869
Estimated peak DRA usage is 23328900 doubles
871
5 smallest eigenvalue differences
872
--------------------------------------------------------
873
No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
874
--------------------------------------------------------
875
1 1 15 16 a" 0.01323 -0.38433 10.82
876
2 1 14 16 a' 0.01323 -0.40906 11.49
877
3 1 15 17 a' 0.11404 -0.38433 13.56
878
4 1 15 18 a' 0.12460 -0.38433 13.85
879
5 1 15 19 a" 0.13336 -0.38433 14.09
880
--------------------------------------------------------
871
882
Entering Davidson iterations
872
883
Restricted singlet excited states
874
885
Iter NTrls NConv DeltaV DeltaE Time
875
886
---- ------ ------ --------- --------- ---------
876
1 5 0 0.36E+00 0.10+100 67.9
877
2 15 0 0.74E-01 0.41E-01 87.7
878
3 25 0 0.12E+00 0.15E-01 87.6
879
4 35 0 0.63E-01 0.17E-01 88.0
880
5 45 0 0.28E-01 0.74E-02 87.9
881
6 55 1 0.19E-01 0.19E-02 88.0
882
7 63 2 0.45E-01 0.80E-02 80.3
883
8 69 2 0.16E-01 0.18E-02 72.3
884
9 75 2 0.42E-02 0.16E-03 72.4
887
1 5 0 0.36E+00 0.10+100 68.7
888
2 15 0 0.74E-01 0.41E-01 89.3
889
3 25 0 0.12E+00 0.15E-01 88.1
890
4 35 0 0.63E-01 0.17E-01 88.2
891
5 45 0 0.28E-01 0.74E-02 88.5
892
6 55 1 0.19E-01 0.19E-02 88.4
893
7 63 2 0.45E-01 0.80E-02 80.6
894
8 69 2 0.16E-01 0.18E-02 72.7
895
9 75 2 0.42E-02 0.16E-03 72.8
885
896
10 81 3 0.18E-02 0.15E-04 72.6
886
11 85 4 0.45E-03 0.16E-05 64.4
887
12 87 4 0.15E-03 0.10E-06 56.6
888
13 89 5 0.65E-04 0.95E-08 56.7
897
11 85 4 0.45E-03 0.16E-05 64.8
898
12 87 4 0.15E-03 0.10E-06 56.7
899
13 89 5 0.65E-04 0.95E-08 56.6
889
900
---- ------ ------ --------- --------- ---------
890
901
Convergence criterion met
894
905
-------------------------------------------------------
895
906
Root 1 singlet a" 0.143444937 a.u. ( 3.9033370 eV)
896
907
-------------------------------------------------------
897
Transition Moments X 0.00000 Y 0.00000 Z -0.05358
898
Transition Moments XX 0.00000 XY 0.00000 XZ -0.37282
899
Transition Moments YY 0.00000 YZ 0.08773 ZZ 0.00000
900
Transition Moments XXX 0.00000 XXY 0.00000 XXZ -0.63875
901
Transition Moments XYY 0.00000 XYZ 0.88476 XZZ 0.00000
902
Transition Moments YYY 0.00000 YYZ -1.14604 YZZ 0.00000
903
Transition Moments ZZZ -0.34363
908
Transition Moments X 0.00000 Y 0.00000 Z 0.05358
909
Transition Moments XX 0.00000 XY 0.00000 XZ 0.37282
910
Transition Moments YY 0.00000 YZ -0.08773 ZZ 0.00000
911
Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.63875
912
Transition Moments XYY 0.00000 XYZ -0.88476 XZZ 0.00000
913
Transition Moments YYY 0.00000 YYZ 1.14604 YZZ 0.00000
914
Transition Moments ZZZ 0.34363
904
915
Dipole Oscillator Strength 0.00027
906
Occ. 15 a' --- Virt. 16 a" -0.94254 X
907
Occ. 15 a' --- Virt. 19 a" -0.31949 X
917
Occ. 15 a' --- Virt. 16 a" 0.94254 X
918
Occ. 15 a' --- Virt. 19 a" 0.31949 X
908
919
-------------------------------------------------------
909
920
Root 2 singlet a' 0.244539092 a.u. ( 6.6542501 eV)
910
921
-------------------------------------------------------
911
Transition Moments X -0.19103 Y -1.64238 Z 0.00000
912
Transition Moments XX 0.47793 XY -0.46721 XZ 0.00000
913
Transition Moments YY -2.98704 YZ 0.00000 ZZ -0.21958
914
Transition Moments XXX 0.31118 XXY -3.20114 XXZ 0.00000
915
Transition Moments XYY -1.58195 XYZ 0.00000 XZZ -0.81793
916
Transition Moments YYY-30.66416 YYZ 0.00000 YZZ -5.51052
922
Transition Moments X 0.19103 Y 1.64238 Z 0.00000
923
Transition Moments XX -0.47793 XY 0.46721 XZ 0.00000
924
Transition Moments YY 2.98704 YZ 0.00000 ZZ 0.21958
925
Transition Moments XXX -0.31118 XXY 3.20114 XXZ 0.00000
926
Transition Moments XYY 1.58195 XYZ 0.00000 XZZ 0.81793
927
Transition Moments YYY 30.66416 YYZ 0.00000 YZZ 5.51052
917
928
Transition Moments ZZZ 0.00000
918
929
Dipole Oscillator Strength 0.44570
920
Occ. 12 a" --- Virt. 16 a" 0.05658 X
921
Occ. 13 a' --- Virt. 24 a' 0.05372 X
922
Occ. 14 a" --- Virt. 16 a" 0.98172 X
923
Occ. 14 a" --- Virt. 16 a" -0.09652 Y
931
Occ. 12 a" --- Virt. 16 a" -0.05658 X
932
Occ. 13 a' --- Virt. 24 a' -0.05372 X
933
Occ. 14 a" --- Virt. 16 a" -0.98172 X
934
Occ. 14 a" --- Virt. 16 a" 0.09652 Y
924
935
Occ. 15 a' --- Virt. 17 a' 0.09876 X
925
Occ. 15 a' --- Virt. 18 a' 0.06441 X
926
Occ. 15 a' --- Virt. 20 a' 0.06323 X
936
Occ. 15 a' --- Virt. 18 a' -0.06441 X
937
Occ. 15 a' --- Virt. 20 a' -0.06323 X
927
938
Occ. 15 a' --- Virt. 29 a' -0.05186 X
928
939
-------------------------------------------------------
929
940
Root 3 singlet a" 0.277818533 a.u. ( 7.5598301 eV)
930
941
-------------------------------------------------------
931
Transition Moments X 0.00000 Y 0.00000 Z -0.01894
932
Transition Moments XX 0.00000 XY 0.00000 XZ 0.78027
933
Transition Moments YY 0.00000 YZ -0.19144 ZZ 0.00000
934
Transition Moments XXX 0.00000 XXY 0.00000 XXZ -0.13236
935
Transition Moments XYY 0.00000 XYZ 0.98230 XZZ 0.00000
936
Transition Moments YYY 0.00000 YYZ -1.91757 YZZ 0.00000
937
Transition Moments ZZZ -0.13559
942
Transition Moments X 0.00000 Y 0.00000 Z 0.01894
943
Transition Moments XX 0.00000 XY 0.00000 XZ -0.78027
944
Transition Moments YY 0.00000 YZ 0.19144 ZZ 0.00000
945
Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.13236
946
Transition Moments XYY 0.00000 XYZ -0.98230 XZZ 0.00000
947
Transition Moments YYY 0.00000 YYZ 1.91757 YZZ 0.00000
948
Transition Moments ZZZ 0.13559
938
949
Dipole Oscillator Strength 0.00007
940
951
Occ. 9 a' --- Virt. 16 a" -0.12097 X
941
952
Occ. 13 a' --- Virt. 16 a" -0.69094 X
942
953
Occ. 13 a' --- Virt. 19 a" 0.10264 X
943
Occ. 15 a' --- Virt. 16 a" -0.23793 X
944
Occ. 15 a' --- Virt. 19 a" 0.65311 X
945
Occ. 15 a' --- Virt. 30 a" -0.05547 X
954
Occ. 15 a' --- Virt. 16 a" 0.23793 X
955
Occ. 15 a' --- Virt. 19 a" -0.65311 X
956
Occ. 15 a' --- Virt. 30 a" 0.05547 X
946
957
-------------------------------------------------------
947
958
Root 4 singlet a" 0.299626658 a.u. ( 8.1532597 eV)
948
959
-------------------------------------------------------
955
966
Transition Moments ZZZ -0.13039
956
967
Dipole Oscillator Strength 0.00028
958
Occ. 9 a' --- Virt. 16 a" 0.12888 X
959
Occ. 9 a' --- Virt. 19 a" -0.12676 X
960
Occ. 10 a' --- Virt. 16 a" -0.10623 X
969
Occ. 9 a' --- Virt. 16 a" -0.12888 X
970
Occ. 9 a' --- Virt. 19 a" 0.12676 X
971
Occ. 10 a' --- Virt. 16 a" 0.10623 X
961
972
Occ. 11 a' --- Virt. 16 a" 0.26451 X
962
Occ. 13 a' --- Virt. 16 a" -0.67419 X
963
Occ. 13 a' --- Virt. 19 a" 0.07922 X
973
Occ. 13 a' --- Virt. 16 a" 0.67419 X
974
Occ. 13 a' --- Virt. 19 a" -0.07922 X
964
975
Occ. 15 a' --- Virt. 16 a" 0.18995 X
965
976
Occ. 15 a' --- Virt. 19 a" -0.61392 X
966
977
-------------------------------------------------------
967
978
Root 5 singlet a" 0.315572585 a.u. ( 8.5871706 eV)
968
979
-------------------------------------------------------
969
Transition Moments X 0.00000 Y 0.00000 Z 0.11186
970
Transition Moments XX 0.00000 XY 0.00000 XZ -0.16037
971
Transition Moments YY 0.00000 YZ -0.13999 ZZ 0.00000
972
Transition Moments XXX 0.00000 XXY 0.00000 XXZ -0.23675
973
Transition Moments XYY 0.00000 XYZ 0.14671 XZZ 0.00000
974
Transition Moments YYY 0.00000 YYZ 5.23040 YZZ 0.00000
975
Transition Moments ZZZ 0.28308
980
Transition Moments X 0.00000 Y 0.00000 Z -0.11186
981
Transition Moments XX 0.00000 XY 0.00000 XZ 0.16037
982
Transition Moments YY 0.00000 YZ 0.13999 ZZ 0.00000
983
Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.23675
984
Transition Moments XYY 0.00000 XYZ -0.14671 XZZ 0.00000
985
Transition Moments YYY 0.00000 YYZ -5.23040 YZZ 0.00000
986
Transition Moments ZZZ -0.28308
976
987
Dipole Oscillator Strength 0.00263
978
989
Occ. 10 a' --- Virt. 19 a" 0.19094 X
979
Occ. 11 a' --- Virt. 16 a" 0.92460 X
980
Occ. 11 a' --- Virt. 19 a" 0.15138 X
990
Occ. 11 a' --- Virt. 16 a" -0.92460 X
991
Occ. 11 a' --- Virt. 19 a" -0.15138 X
981
992
Occ. 13 a' --- Virt. 16 a" 0.15730 X
982
Occ. 15 a' --- Virt. 16 a" -0.07508 X
983
Occ. 15 a' --- Virt. 19 a" 0.20863 X
993
Occ. 15 a' --- Virt. 16 a" 0.07508 X
994
Occ. 15 a' --- Virt. 19 a" -0.20863 X
986
997
Target symmetry = none
987
Ground state energy = -191.746873187208
988
Excitation energy = 0.143444936827
989
Excited state energy = -191.603428250381
992
Task times cpu: 1186.8s wall: 1210.2s
998
Ground state energy = -191.746873187253
999
Excitation energy = 0.143444936821
1000
Excited state energy = -191.603428250432
1003
Task times cpu: 1195.2s wall: 1238.3s
993
1004
Summary of allocated global arrays
994
1005
-----------------------------------
995
1006
No active global arrays
1000
1011
------------------------------
1002
1013
create destroy get put acc scatter gather read&inc
1003
calls: 2.46e+04 2.46e+04 4.35e+06 5.73e+06 2.26e+06 445 0 1623
1004
number of processes/call 1.12e+00 1.09e+00 1.12e+00 2.20e+00 0.00e+00
1005
bytes total: 1.03e+10 2.64e+09 5.92e+09 1.41e+07 0.00e+00 1.30e+04
1006
bytes remote: 8.86e+09 1.83e+09 5.06e+09 -1.37e+07 0.00e+00 0.00e+00
1014
calls: 2.46e+04 2.46e+04 4.36e+06 5.73e+06 2.20e+06 445 0 1657
1015
number of processes/call 1.12e+00 1.09e+00 1.14e+00 2.20e+00 0.00e+00
1016
bytes total: 1.09e+10 2.64e+09 5.98e+09 1.41e+07 0.00e+00 1.33e+04
1017
bytes remote: 9.31e+09 1.83e+09 5.13e+09 -1.37e+07 0.00e+00 0.00e+00
1007
1018
Max memory consumed for GA by this process: 4811904 bytes
1008
1019
MA_summarize_allocated_blocks: starting scan ...
1009
1020
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
1043
1054
AUTHORS & CONTRIBUTORS
1044
1055
----------------------
1045
1056
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
1046
M. Valiev, H. J. J. Van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
1057
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
1047
1058
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
1048
R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
1049
M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu,
1050
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
1059
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
1060
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
1061
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
1051
1062
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
1052
1063
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
1053
1064
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,