525
533
35 0.224913 2 O pz 4 -0.151929 1 O s
527
535
Vector 12 Occ=2.000000D+00 E=-4.901442D-01 Symmetry=a2
528
MO Center= 2.1D-16, -4.3D-15, -1.9D-01, r^2= 1.8D+00
536
MO Center= -1.0D-19, 2.0D-17, -1.9D-01, r^2= 1.8D+00
529
537
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
530
538
----- ------------ --------------- ----- ------------ ---------------
531
54 0.522340 3 O px 30 -0.522340 2 O px
532
57 0.275875 3 O px 33 -0.275875 2 O px
539
30 -0.522340 2 O px 54 0.522340 3 O px
540
33 -0.275875 2 O px 57 0.275875 3 O px
534
542
Vector 13 Occ=0.000000D+00 E=-4.949680D-02 Symmetry=b1
535
MO Center= 3.5D-15, 3.3D-16, 1.3D-03, r^2= 1.8D+00
543
MO Center= 5.4D-16, -2.8D-16, 1.3D-03, r^2= 1.8D+00
536
544
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
537
545
----- ------------ --------------- ----- ------------ ---------------
538
546
6 0.546193 1 O px 54 -0.416683 3 O px
539
547
30 -0.416683 2 O px 9 0.380461 1 O px
540
57 -0.290120 3 O px 33 -0.290120 2 O px
548
33 -0.290120 2 O px 57 -0.290120 3 O px
541
549
12 0.238809 1 O px 36 -0.190344 2 O px
542
550
60 -0.190344 3 O px
544
552
Vector 14 Occ=0.000000D+00 E= 1.105798D-01 Symmetry=b2
545
MO Center= -5.9D-18, 3.7D-15, -2.2D-01, r^2= 1.2D+01
553
MO Center= -2.1D-30, -6.5D-15, -2.2D-01, r^2= 1.2D+01
546
554
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
547
555
----- ------------ --------------- ----- ------------ ---------------
548
29 4.377919 2 O s 53 -4.377919 3 O s
549
13 2.270593 1 O py 61 1.404025 3 O py
550
37 1.404025 2 O py 10 1.339377 1 O py
551
38 0.736413 2 O pz 62 -0.736413 3 O pz
552
58 0.646061 3 O py 34 0.646061 2 O py
556
53 4.377919 3 O s 29 -4.377919 2 O s
557
13 -2.270593 1 O py 61 -1.404025 3 O py
558
37 -1.404025 2 O py 10 -1.339377 1 O py
559
38 -0.736413 2 O pz 62 0.736413 3 O pz
560
34 -0.646061 2 O py 58 -0.646061 3 O py
554
562
Vector 15 Occ=0.000000D+00 E= 1.132051D-01 Symmetry=a1
555
MO Center= -2.5D-16, 1.0D-14, 1.0D+00, r^2= 9.6D+00
563
MO Center= 8.4D-18, -4.1D-15, 1.0D+00, r^2= 9.6D+00
556
564
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
557
565
----- ------------ --------------- ----- ------------ ---------------
558
5 7.370703 1 O s 53 -3.684815 3 O s
559
29 -3.684815 2 O s 14 -1.867082 1 O pz
560
61 1.170210 3 O py 37 -1.170210 2 O py
561
62 -0.634202 3 O pz 38 -0.634202 2 O pz
566
5 7.370703 1 O s 29 -3.684815 2 O s
567
53 -3.684815 3 O s 14 -1.867082 1 O pz
568
37 -1.170210 2 O py 61 1.170210 3 O py
569
38 -0.634202 2 O pz 62 -0.634202 3 O pz
562
570
11 -0.570728 1 O pz 4 0.548995 1 O s
564
572
Vector 16 Occ=0.000000D+00 E= 1.335956D-01 Symmetry=a1
565
MO Center= -1.4D-15, -7.4D-15, -3.4D-01, r^2= 9.7D+00
573
MO Center= 1.8D-17, 1.1D-15, -3.4D-01, r^2= 9.7D+00
566
574
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
567
575
----- ------------ --------------- ----- ------------ ---------------
568
576
5 2.162064 1 O s 14 1.699532 1 O pz
569
38 -1.123588 2 O pz 62 -1.123588 3 O pz
577
62 -1.123588 3 O pz 38 -1.123588 2 O pz
570
578
37 -0.864871 2 O py 61 0.864871 3 O py
571
579
4 0.413784 1 O s 45 -0.281415 2 O d -1
572
580
69 0.281415 3 O d -1 11 -0.208875 1 O pz
574
582
Vector 17 Occ=0.000000D+00 E= 1.605990D-01 Symmetry=b1
575
MO Center= 1.0D-15, 6.9D-17, 1.1D-01, r^2= 7.3D+00
583
MO Center= 3.8D-17, -5.1D-17, 1.1D-01, r^2= 7.3D+00
576
584
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
577
585
----- ------------ --------------- ----- ------------ ---------------
578
36 0.459714 2 O px 60 0.459714 3 O px
586
60 0.459714 3 O px 36 0.459714 2 O px
579
587
12 0.452584 1 O px 57 -0.254528 3 O px
580
588
33 -0.254528 2 O px
582
590
Vector 18 Occ=0.000000D+00 E= 1.960138D-01 Symmetry=a1
583
MO Center= 7.0D-16, 8.0D-16, -6.4D-01, r^2= 8.4D+00
591
MO Center= -1.4D-17, 1.6D-15, -6.4D-01, r^2= 8.4D+00
584
592
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
585
593
----- ------------ --------------- ----- ------------ ---------------
586
14 1.183008 1 O pz 62 -0.841734 3 O pz
587
38 -0.841734 2 O pz 37 0.765987 2 O py
588
61 -0.765987 3 O py 5 -0.512991 1 O s
589
29 0.258291 2 O s 53 0.258291 3 O s
594
14 1.183008 1 O pz 38 -0.841734 2 O pz
595
62 -0.841734 3 O pz 61 -0.765987 3 O py
596
37 0.765987 2 O py 5 -0.512991 1 O s
597
53 0.258291 3 O s 29 0.258291 2 O s
590
598
59 0.206444 3 O pz 35 0.206444 2 O pz
592
600
Vector 19 Occ=0.000000D+00 E= 2.041025D-01 Symmetry=b2
593
MO Center= -1.5D-18, 2.1D-15, -8.6D-02, r^2= 9.6D+00
601
MO Center= 1.1D-30, -1.3D-15, -8.6D-02, r^2= 9.6D+00
594
602
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
595
603
----- ------------ --------------- ----- ------------ ---------------
596
62 1.267885 3 O pz 38 -1.267885 2 O pz
597
29 0.681333 2 O s 53 -0.681333 3 O s
604
38 -1.267885 2 O pz 62 1.267885 3 O pz
605
53 -0.681333 3 O s 29 0.681333 2 O s
598
606
13 0.603251 1 O py 21 -0.338857 1 O d -1
599
607
35 0.275053 2 O pz 59 -0.275053 3 O pz
600
608
10 0.260728 1 O py 52 -0.201912 3 O s
602
610
Vector 20 Occ=0.000000D+00 E= 2.118017D-01 Symmetry=a2
603
MO Center= 1.4D-17, -6.9D-16, -2.1D-01, r^2= 9.6D+00
611
MO Center= 1.4D-19, 5.5D-16, -2.1D-01, r^2= 9.6D+00
604
612
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
605
613
----- ------------ --------------- ----- ------------ ---------------
606
36 1.408684 2 O px 60 -1.408684 3 O px
607
57 0.228647 3 O px 33 -0.228647 2 O px
614
60 1.408684 3 O px 36 -1.408684 2 O px
615
33 0.228647 2 O px 57 -0.228647 3 O px
609
617
Vector 21 Occ=0.000000D+00 E= 2.210118D-01 Symmetry=b1
610
MO Center= 6.7D-16, 1.7D-15, 1.9D-01, r^2= 9.0D+00
618
MO Center= -4.2D-17, -2.1D-15, 1.9D-01, r^2= 9.0D+00
611
619
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
612
620
----- ------------ --------------- ----- ------------ ---------------
613
12 3.420895 1 O px 60 -1.847455 3 O px
614
36 -1.847455 2 O px 9 -0.163308 1 O px
615
68 0.155405 3 O d -2 44 -0.155405 2 O d -2
621
12 3.420895 1 O px 36 -1.847455 2 O px
622
60 -1.847455 3 O px 9 -0.163308 1 O px
623
44 -0.155405 2 O d -2 68 0.155405 3 O d -2
617
625
Vector 22 Occ=0.000000D+00 E= 2.575905D-01 Symmetry=a1
618
MO Center= 4.7D-15, 2.6D-13, 8.3D-02, r^2= 5.7D+00
626
MO Center= -1.4D-16, -3.9D-14, 8.3D-02, r^2= 5.7D+00
619
627
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
620
628
----- ------------ --------------- ----- ------------ ---------------
621
629
14 1.537295 1 O pz 5 1.516794 1 O s
622
29 -1.011869 2 O s 53 -1.011869 3 O s
623
38 -0.940286 2 O pz 62 -0.940286 3 O pz
630
53 -1.011869 3 O s 29 -1.011869 2 O s
631
62 -0.940286 3 O pz 38 -0.940286 2 O pz
624
632
24 -0.409592 1 O d 2 4 0.320509 1 O s
625
52 0.264570 3 O s 28 0.264570 2 O s
633
28 0.264570 2 O s 52 0.264570 3 O s
627
635
Vector 23 Occ=0.000000D+00 E= 2.637839D-01 Symmetry=b2
628
MO Center= 4.4D-18, 7.0D-15, 5.7D-02, r^2= 1.1D+01
636
MO Center= 3.7D-16, 7.9D-13, 5.7D-02, r^2= 1.1D+01
629
637
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
630
638
----- ------------ --------------- ----- ------------ ---------------
631
13 5.919665 1 O py 53 -3.092892 3 O s
632
29 3.092892 2 O s 37 -1.966049 2 O py
633
61 -1.966049 3 O py 62 -1.884514 3 O pz
634
38 1.884514 2 O pz 10 0.416380 1 O py
635
21 -0.342076 1 O d -1 34 0.312769 2 O py
639
13 5.919665 1 O py 29 3.092892 2 O s
640
53 -3.092892 3 O s 37 -1.966049 2 O py
641
61 -1.966049 3 O py 38 1.884514 2 O pz
642
62 -1.884514 3 O pz 10 0.416380 1 O py
643
21 -0.342076 1 O d -1 58 0.312769 3 O py
637
645
Vector 24 Occ=0.000000D+00 E= 3.058948D-01 Symmetry=a1
638
MO Center= -3.0D-16, 1.7D-14, 1.3D-01, r^2= 4.4D+00
646
MO Center= -9.1D-17, -2.1D-13, 1.3D-01, r^2= 4.4D+00
639
647
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
640
648
----- ------------ --------------- ----- ------------ ---------------
641
649
5 7.674805 1 O s 53 -3.635869 3 O s
642
650
29 -3.635869 2 O s 14 -1.260482 1 O pz
643
61 1.193981 3 O py 37 -1.193981 2 O py
644
24 -0.493427 1 O d 2 55 -0.375910 3 O py
645
31 0.375910 2 O py 69 0.367493 3 O d -1
651
37 -1.193981 2 O py 61 1.193981 3 O py
652
24 -0.493427 1 O d 2 31 0.375910 2 O py
653
55 -0.375910 3 O py 69 0.367493 3 O d -1
647
655
Vector 25 Occ=0.000000D+00 E= 3.630387D-01 Symmetry=b2
648
MO Center= 3.9D-18, 4.1D-14, -1.0D-01, r^2= 5.9D+00
656
MO Center= 1.6D-16, -1.1D-13, -1.0D-01, r^2= 5.9D+00
649
657
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
650
658
----- ------------ --------------- ----- ------------ ---------------
651
659
53 7.261900 3 O s 29 -7.261900 2 O s
652
660
13 -3.395047 1 O py 10 -2.349032 1 O py
653
34 -1.323776 2 O py 58 -1.323776 3 O py
654
21 1.192436 1 O d -1 62 1.188966 3 O pz
655
38 -1.188966 2 O pz 61 -1.052827 3 O py
661
58 -1.323776 3 O py 34 -1.323776 2 O py
662
21 1.192436 1 O d -1 38 -1.188966 2 O pz
663
62 1.188966 3 O pz 61 -1.052827 3 O py
657
665
Vector 26 Occ=0.000000D+00 E= 4.155264D-01 Symmetry=a1
658
MO Center= -2.0D-15, -7.9D-15, 3.1D-03, r^2= 6.7D+00
666
MO Center= 1.4D-17, -8.9D-13, 3.1D-03, r^2= 6.7D+00
659
667
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
660
668
----- ------------ --------------- ----- ------------ ---------------
661
5 10.823796 1 O s 29 -5.288014 2 O s
662
53 -5.288014 3 O s 38 -1.220325 2 O pz
663
62 -1.220325 3 O pz 37 -1.019820 2 O py
664
61 1.019820 3 O py 11 -0.752379 1 O pz
665
35 -0.597370 2 O pz 59 -0.597370 3 O pz
669
5 10.823796 1 O s 53 -5.288014 3 O s
670
29 -5.288014 2 O s 62 -1.220325 3 O pz
671
38 -1.220325 2 O pz 61 1.019820 3 O py
672
37 -1.019820 2 O py 11 -0.752379 1 O pz
673
59 -0.597370 3 O pz 35 -0.597370 2 O pz
667
675
Vector 27 Occ=0.000000D+00 E= 4.453959D-01 Symmetry=b1
668
MO Center= -1.8D-15, 1.8D-13, -2.8D-01, r^2= 5.3D+00
676
MO Center= 4.5D-16, 1.6D-13, -2.8D-01, r^2= 5.3D+00
669
677
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
670
678
----- ------------ --------------- ----- ------------ ---------------
671
679
12 1.118133 1 O px 36 -0.621185 2 O px
674
682
71 0.374724 3 O d 1 9 -0.374060 1 O px
676
684
Vector 28 Occ=0.000000D+00 E= 4.725105D-01 Symmetry=b2
677
MO Center= 2.9D-17, 6.0D-14, -6.5D-02, r^2= 5.8D+00
685
MO Center= -2.2D-16, -2.8D-13, -6.5D-02, r^2= 5.8D+00
678
686
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
679
687
----- ------------ --------------- ----- ------------ ---------------
680
29 7.305257 2 O s 53 -7.305257 3 O s
681
13 2.979421 1 O py 10 2.573437 1 O py
682
34 1.466481 2 O py 58 1.466481 3 O py
683
37 1.132442 2 O py 61 1.132442 3 O py
684
35 0.920064 2 O pz 59 -0.920064 3 O pz
688
53 7.305257 3 O s 29 -7.305257 2 O s
689
13 -2.979421 1 O py 10 -2.573437 1 O py
690
58 -1.466481 3 O py 34 -1.466481 2 O py
691
37 -1.132441 2 O py 61 -1.132441 3 O py
692
59 0.920064 3 O pz 35 -0.920064 2 O pz
686
694
Vector 29 Occ=0.000000D+00 E= 4.861400D-01 Symmetry=a1
687
MO Center= 2.1D-16, 1.3D-15, 5.2D-01, r^2= 5.7D+00
695
MO Center= -4.3D-16, -1.1D-13, 5.2D-01, r^2= 5.7D+00
688
696
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
689
697
----- ------------ --------------- ----- ------------ ---------------
690
5 12.535535 1 O s 53 -6.088021 3 O s
691
29 -6.088021 2 O s 14 -2.643495 1 O pz
692
11 -1.657305 1 O pz 58 1.393659 3 O py
693
34 -1.393659 2 O py 52 -1.214352 3 O s
694
28 -1.214352 2 O s 4 0.953038 1 O s
698
5 12.535535 1 O s 29 -6.088021 2 O s
699
53 -6.088021 3 O s 14 -2.643495 1 O pz
700
11 -1.657305 1 O pz 34 -1.393659 2 O py
701
58 1.393659 3 O py 28 -1.214352 2 O s
702
52 -1.214352 3 O s 4 0.953038 1 O s
696
704
Vector 30 Occ=0.000000D+00 E= 5.389884D-01 Symmetry=b2
697
MO Center= 2.5D-16, -1.2D-13, -3.7D-02, r^2= 5.6D+00
705
MO Center= -2.4D-28, 5.1D-15, -3.7D-02, r^2= 5.6D+00
698
706
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
699
707
----- ------------ --------------- ----- ------------ ---------------
700
29 4.816203 2 O s 53 -4.816203 3 O s
701
10 3.666093 1 O py 34 1.935243 2 O py
702
58 1.935243 3 O py 28 1.794393 2 O s
703
52 -1.794393 3 O s 21 -1.385048 1 O d -1
704
35 1.149086 2 O pz 59 -1.149086 3 O pz
708
29 -4.816203 2 O s 53 4.816203 3 O s
709
10 -3.666093 1 O py 34 -1.935243 2 O py
710
58 -1.935243 3 O py 28 -1.794393 2 O s
711
52 1.794393 3 O s 21 1.385048 1 O d -1
712
35 -1.149086 2 O pz 59 1.149086 3 O pz
883
891
-----------------------------------------------------------------
884
892
Iter Residuum Correlation Cpu Wall V2*C2
885
893
-----------------------------------------------------------------
886
1 0.2609153779255 -0.6556358352040 0.4 0.5 0.1
887
2 0.0854505682140 -0.5999210435931 0.4 0.5 0.1
888
3 0.0330027501528 -0.6345458462216 0.4 0.5 0.1
889
4 0.0223062042466 -0.6259238774843 0.4 0.5 0.1
890
5 0.0094141963538 -0.6321663040594 0.4 0.5 0.1
891
MICROCYCLE DIIS UPDATE: 5 5
892
6 0.0039078352474 -0.6316276484083 0.4 0.5 0.1
893
7 0.0024212944543 -0.6316687917814 0.4 0.5 0.1
894
8 0.0011908164222 -0.6317758513321 0.4 0.5 0.1
895
9 0.0009707199543 -0.6317901059390 0.4 0.5 0.1
896
10 0.0005110668544 -0.6318688356820 0.4 0.5 0.1
897
MICROCYCLE DIIS UPDATE: 10 5
898
11 0.0000917265263 -0.6319515485215 0.4 0.5 0.1
899
12 0.0000392671077 -0.6319383149913 0.4 0.5 0.1
900
13 0.0000205175130 -0.6319474620003 0.4 0.5 0.1
901
14 0.0000133498057 -0.6319449208078 0.4 0.5 0.1
902
15 0.0000076515963 -0.6319468964126 0.4 0.5 0.1
903
MICROCYCLE DIIS UPDATE: 15 5
904
16 0.0000030803915 -0.6319467215005 0.4 0.5 0.1
905
17 0.0000017058590 -0.6319468392128 0.4 0.5 0.1
906
18 0.0000008124139 -0.6319468192844 0.4 0.5 0.1
894
1 0.2609153779781 -0.6556358352098 0.5 0.5 0.1
895
2 0.0854505682309 -0.5999210435887 0.5 0.5 0.1
896
3 0.0330027501617 -0.6345458462226 0.5 0.5 0.1
897
4 0.0223062042498 -0.6259238774834 0.5 0.5 0.1
898
5 0.0094141963558 -0.6321663040595 0.5 0.5 0.1
899
MICROCYCLE DIIS UPDATE: 5 5
900
6 0.0039078352475 -0.6316276484083 0.5 0.5 0.1
901
7 0.0024212944545 -0.6316687917812 0.5 0.5 0.1
902
8 0.0011908164222 -0.6317758513320 0.5 0.5 0.1
903
9 0.0009707199544 -0.6317901059388 0.5 0.5 0.1
904
10 0.0005110668544 -0.6318688356818 0.5 0.5 0.1
905
MICROCYCLE DIIS UPDATE: 10 5
906
11 0.0000917265263 -0.6319515485214 0.5 0.5 0.1
907
12 0.0000392671077 -0.6319383149912 0.5 0.5 0.1
908
13 0.0000205175130 -0.6319474620001 0.5 0.5 0.1
909
14 0.0000133498057 -0.6319449208076 0.5 0.5 0.1
910
15 0.0000076515963 -0.6319468964124 0.5 0.5 0.1
911
MICROCYCLE DIIS UPDATE: 15 5
912
16 0.0000030803915 -0.6319467215003 0.5 0.5 0.1
913
17 0.0000017058590 -0.6319468392127 0.5 0.5 0.1
914
18 0.0000008124139 -0.6319468192842 0.5 0.5 0.1
907
915
-----------------------------------------------------------------
908
916
Iterations converged
909
CCSD correlation energy / hartree = -0.631946819284361
910
CCSD total energy / hartree = -224.959377248441115
917
CCSD correlation energy / hartree = -0.631946819284231
918
CCSD total energy / hartree = -224.959377248491400
912
920
Singles contributions
934
942
--------------------------------------------------------------
936
944
Iteration 1 using 2 trial vectors
937
0.7028805221434 0.5584033373535 15.19493
938
0.7125332746335 0.5780408546231 15.72930 1.3 1.6
945
0.7028805223322 0.5584033373183 15.19493
946
0.7125332746837 0.5780408545971 15.72930 1.5 1.6
940
948
Iteration 2 using 4 trial vectors
941
0.1330171076742 0.3952553079442 10.75545
942
0.1361114962724 0.4063259173050 11.05670 1.2 1.4
949
0.1330171076398 0.3952553079091 10.75545
950
0.1361114962777 0.4063259172864 11.05670 1.3 1.4
944
952
Iteration 3 using 6 trial vectors
945
0.1005535614149 0.3848559215445 10.47247
946
0.0786634755691 0.3973312571605 10.81194 1.2 1.5
953
0.1005535613295 0.3848559215244 10.47247
954
0.0786634755225 0.3973312571498 10.81194 1.3 1.4
948
956
Iteration 4 using 8 trial vectors
949
0.1002542299723 0.3720670280624 10.12446
950
0.0614093017375 0.3907869427845 10.63386 1.2 1.5
957
0.1002542299884 0.3720670280635 10.12446
958
0.0614093017530 0.3907869427797 10.63386 1.3 1.5
952
960
Iteration 5 using 10 trial vectors
953
0.1081405249729 0.3570092988828 9.71472
954
0.0566865528072 0.3858310312927 10.49900 1.3 1.5
961
0.1081405249240 0.3570092988788 9.71472
962
0.0566865528169 0.3858310312866 10.49900 1.4 1.5
956
964
Iteration 6 using 12 trial vectors
957
0.0858158599599 0.3495003881999 9.51039
958
0.0541096603405 0.3835097248515 10.43584 1.3 1.6
965
0.0858158599151 0.3495003881983 9.51039
966
0.0541096603222 0.3835097248443 10.43584 1.3 1.5
960
968
Iteration 7 using 14 trial vectors
961
0.0538721636478 0.3413700922382 9.28916
962
0.0467091358991 0.3792079824024 10.31878 1.3 1.6
969
0.0538721636852 0.3413700922403 9.28916
970
0.0467091359120 0.3792079823995 10.31878 1.4 1.6
964
972
Iteration 8 using 16 trial vectors
965
0.0383425107036 0.3399359379028 9.25013
966
0.0371615982538 0.3771931119099 10.26395 1.4 1.6
973
0.0383425107150 0.3399359379083 9.25013
974
0.0371615982616 0.3771931119038 10.26395 1.3 1.6
968
976
Iteration 9 using 18 trial vectors
969
0.0455898757568 0.3377922302602 9.19180
970
0.0606205178017 0.3744941733245 10.19051 1.4 1.7
977
0.0455898758034 0.3377922302632 9.19180
978
0.0606205177812 0.3744941733245 10.19051 1.4 1.7
972
980
Iteration 10 using 20 trial vectors
973
0.0475834483862 0.3359533426490 9.14176
974
0.0910843848869 0.3657324861265 9.95209 1.5 1.7
981
0.0475834483741 0.3359533426528 9.14176
982
0.0910843848008 0.3657324861426 9.95209 1.4 1.7
976
984
Iteration 11 using 22 trial vectors
977
0.0327090337765 0.3347653080564 9.10943
978
0.0582316325714 0.3588363344504 9.76444 1.5 1.8
985
0.0327090338110 0.3347653080569 9.10943
986
0.0582316326149 0.3588363344553 9.76444 1.4 1.7
980
988
Iteration 12 using 24 trial vectors
981
0.0302184346675 0.3340503224994 9.08998
982
0.0493060447476 0.3563244662645 9.69609 1.5 1.8
989
0.0302184346399 0.3340503225007 9.08998
990
0.0493060447194 0.3563244662723 9.69609 1.4 1.8
984
992
Iteration 13 using 26 trial vectors
985
0.0329017389571 0.3334795679827 9.07444
986
0.0550446892781 0.3525312771766 9.59287 1.6 1.8
993
0.0329017389432 0.3334795679783 9.07444
994
0.0550446892536 0.3525312771742 9.59287 1.4 1.8
988
996
Iteration 14 using 28 trial vectors
989
0.0250092209664 0.3335344169195 9.07594
990
0.0490658213004 0.3503148479672 9.53256 1.6 1.9
997
0.0250092209865 0.3335344169218 9.07594
998
0.0490658213035 0.3503148479712 9.53256 1.5 1.9
992
1000
Iteration 15 using 30 trial vectors
993
0.0216766573332 0.3329377519950 9.05970
994
0.0397188502282 0.3480724603358 9.47154 1.6 1.9
1001
0.0216766573839 0.3329377519905 9.05970
1002
0.0397188502600 0.3480724603295 9.47154 1.5 1.9
996
1004
Iteration 16 using 32 trial vectors
997
0.0140447049825 0.3333625762809 9.07126
998
0.0270291240353 0.3474641894178 9.45499 1.7 1.9
1005
0.0140447049875 0.3333625762803 9.07126
1006
0.0270291240112 0.3474641894202 9.45499 1.5 1.9
1000
1008
Iteration 17 using 34 trial vectors
1001
0.0073322970397 0.3331185212744 9.06462
1002
0.0141845721026 0.3469283809320 9.44041 1.7 2.0
1009
0.0073322970543 0.3331185212742 9.06462
1010
0.0141845721123 0.3469283809337 9.44041 1.5 2.0
1004
1012
Iteration 18 using 36 trial vectors
1005
0.0036019501668 0.3332113813786 9.06715
1006
0.0072283844767 0.3469896564107 9.44207 1.7 2.0
1013
0.0036019501703 0.3332113813768 9.06715
1014
0.0072283844749 0.3469896564106 9.44207 1.5 2.0
1008
1016
Iteration 19 using 38 trial vectors
1009
0.0019255697411 0.3331710539187 9.06605
1010
0.0039993438719 0.3469760765265 9.44170 1.8 2.1
1017
0.0019255697403 0.3331710539174 9.06605
1018
0.0039993438657 0.3469760765249 9.44170 1.6 2.1
1012
1020
Iteration 20 using 40 trial vectors
1013
0.0010005156147 0.3331848824025 9.06643
1014
0.0022780984838 0.3470128527628 9.44270 1.8 2.1
1021
0.0010005156161 0.3331848824015 9.06643
1022
0.0022780984838 0.3470128527639 9.44270 1.6 2.1
1016
1024
Iteration 21 using 42 trial vectors
1017
0.0004967255235 0.3331869248047 9.06648
1018
0.0011953569444 0.3470139103600 9.44273 1.8 2.1
1025
0.0004967255241 0.3331869248032 9.06648
1026
0.0011953569443 0.3470139103599 9.44273 1.6 2.2
1020
1028
Iteration 22 using 44 trial vectors
1021
0.0002306534221 0.3331861554354 9.06646
1022
0.0005717617728 0.3470085533599 9.44259 1.9 2.2
1029
0.0002306534225 0.3331861554343 9.06646
1030
0.0005717617734 0.3470085533599 9.44259 1.6 2.2
1024
1032
Iteration 23 using 46 trial vectors
1025
0.0001107230013 0.3331867562552 9.06648
1026
0.0002769575144 0.3470066741493 9.44254 1.9 2.2
1033
0.0001107230016 0.3331867562540 9.06648
1034
0.0002769575150 0.3470066741494 9.44254 1.6 2.2
1028
1036
Iteration 24 using 48 trial vectors
1029
0.0000608026144 0.3331873974694 9.06649
1030
0.0001490086356 0.3470050724261 9.44249 2.0 2.2
1037
0.0000608026145 0.3331873974682 9.06649
1038
0.0001490086355 0.3470050724260 9.44249 1.7 2.3
1032
1040
Iteration 25 using 50 trial vectors
1033
0.0000335203686 0.3331868341769 9.06648
1034
0.0000828710568 0.3470051231351 9.44249 2.0 2.3
1041
0.0000335203687 0.3331868341757 9.06648
1042
0.0000828710570 0.3470051231352 9.44249 1.7 2.4
1036
1044
Iteration 26 using 52 trial vectors
1037
0.0000186034120 0.3331868279693 9.06648
1038
0.0000471192437 0.3470055694167 9.44251 2.0 2.3
1045
0.0000186034121 0.3331868279681 9.06648
1046
0.0000471192439 0.3470055694166 9.44251 1.8 2.4
1040
1048
Iteration 27 using 54 trial vectors
1041
0.0000085990435 0.3331866556259 9.06647
1042
0.0000225782266 0.3470055956841 9.44251 2.1 2.3
1049
0.0000085990436 0.3331866556246 9.06647
1050
0.0000225782267 0.3470055956840 9.44251 1.8 2.4
1044
1052
Iteration 28 using 56 trial vectors
1045
0.0000035022474 0.3331866271497 9.06647
1046
0.0000095107357 0.3470056414795 9.44251 2.1 2.4
1053
0.0000035022475 0.3331866271485 9.06647
1054
0.0000095107359 0.3470056414794 9.44251 1.8 2.5
1048
1056
Iteration 29 using 58 trial vectors
1049
0.0000014492391 0.3331866277919 9.06647
1050
0.0000041190971 0.3470056090008 9.44251 2.2 2.4
1057
0.0000014492391 0.3331866277906 9.06647
1058
0.0000041190972 0.3470056090006 9.44251 1.8 2.5
1052
1060
Iteration 30 using 60 trial vectors
1053
0.0000005756395 0.3331866255333 9.06647
1054
0.0000016848492 0.3470056045460 9.44251 2.0 2.3
1061
0.0000005756396 0.3331866255321 9.06647
1062
0.0000016848494 0.3470056045457 9.44251 1.8 2.4
1056
1064
Iteration 31 using 61 trial vectors
1057
0.0000002338792 0.3331866267440 9.06647
1058
0.0000006690825 0.3470056005165 9.44251 1.3 1.5
1065
0.0000002338792 0.3331866267427 9.06647
1066
0.0000006690826 0.3470056005161 9.44251 1.0 1.5
1059
1067
--------------------------------------------------------------
1060
1068
Iterations converged
1061
1069
largest EOMCCSD amplitudes: R1 and R2
1063
1071
Singles contributions
1064
15a1 (alpha) --- 11a1 (alpha) -0.2765094243
1065
16a1 (alpha) --- 11a1 (alpha) -0.1770936024
1066
18a1 (alpha) --- 11a1 (alpha) 0.1949493815
1067
24a1 (alpha) --- 11a1 (alpha) 0.4766062407
1068
29a1 (alpha) --- 11a1 (alpha) -0.1454742470
1069
13b1 (alpha) --- 9b1 (alpha) 0.4744581222
1072
15a1 (alpha) --- 11a1 (alpha) 0.2765094243
1073
16a1 (alpha) --- 11a1 (alpha) 0.1770936026
1074
18a1 (alpha) --- 11a1 (alpha) -0.1949493815
1075
24a1 (alpha) --- 11a1 (alpha) -0.4766062407
1076
29a1 (alpha) --- 11a1 (alpha) 0.1454742468
1077
13b1 (alpha) --- 9b1 (alpha) -0.4744581222
1071
1079
Doubles contributions
1072
13b1 (alpha) 13b1 (beta ) --- 12a2 (alpha) 12a2 (beta ) -0.4760405093
1073
13b1 (alpha) 13b1 (beta ) --- 9b1 (alpha) 9b1 (beta ) 0.1200163429
1080
13b1 (alpha) 13b1 (beta ) --- 12a2 (alpha) 12a2 (beta ) 0.4760405092
1081
13b1 (alpha) 13b1 (beta ) --- 9b1 (alpha) 9b1 (beta ) -0.1200163429
1075
1083
Singles contributions
1076
15a1 (alpha) --- 11a1 (alpha) 0.2866800873
1077
24a1 (alpha) --- 7a1 (alpha) -0.1029980738
1078
24a1 (alpha) --- 11a1 (alpha) -0.2319729452
1079
13b1 (alpha) --- 9b1 (alpha) 0.4873902551
1084
15a1 (alpha) --- 11a1 (alpha) -0.2866800874
1085
24a1 (alpha) --- 7a1 (alpha) 0.1029980738
1086
24a1 (alpha) --- 11a1 (alpha) 0.2319729452
1087
13b1 (alpha) --- 9b1 (alpha) -0.4873902551
1081
1089
Doubles contributions
1082
13b1 (alpha) 13b1 (beta ) --- 11a1 (alpha) 11a1 (beta ) 0.3111807029
1083
13b1 (alpha) 13b1 (beta ) --- 12a2 (alpha) 12a2 (beta ) -0.5634153781
1084
13b1 (alpha) 13b1 (beta ) --- 9b1 (alpha) 9b1 (beta ) 0.1310144776
1085
13b1 (alpha) 13b1 (beta ) --- 10b2 (alpha) 10b2 (beta ) -0.1962743884
1086
r-CR-EOMCCSD(T)-I total energy / hartree = -224.649033482643745
1090
13b1 (alpha) 13b1 (beta ) --- 11a1 (alpha) 11a1 (beta ) -0.3111807029
1091
13b1 (alpha) 13b1 (beta ) --- 12a2 (alpha) 12a2 (beta ) 0.5634153781
1092
13b1 (alpha) 13b1 (beta ) --- 9b1 (alpha) 9b1 (beta ) -0.1310144776
1093
13b1 (alpha) 13b1 (beta ) --- 10b2 (alpha) 10b2 (beta ) 0.1962743884
1094
r-CR-EOMCCSD(T)-I total energy / hartree = -224.649033482693100
1087
1095
delta-r-CR-EOMCCSD(T)-I excitation energy (eV) = 8.44489
1089
r-CR-EOMCCSD(T)-I total energy / hartree = -224.665175462030760
1097
r-CR-EOMCCSD(T)-I total energy / hartree = -224.665175462077900
1090
1098
delta-r-CR-EOMCCSD(T)-I excitation energy (eV) = 8.00564
1108
1116
--------------------------------------------------------------
1110
1118
Iteration 1 using 2 trial vectors
1111
0.8958643824988 0.2925677835461 7.96118
1112
0.6183675682645 0.5539082952239 15.07262 1.2 1.5
1119
0.8958643824983 0.2925677835454 7.96118
1120
0.6183675684287 0.5539082951854 15.07262 1.4 1.6
1114
1122
Iteration 2 using 4 trial vectors
1115
0.1738558552816 0.0944693999648 2.57064
1116
0.1316551991293 0.4203132953618 11.43731 1.1 1.3
1123
0.1738558552867 0.0944693999640 2.57064
1124
0.1316551991271 0.4203132953297 11.43731 1.1 1.3
1118
1126
Iteration 3 using 6 trial vectors
1119
0.0722045332207 0.0864405931730 2.35217
1120
0.1054648259174 0.4103249791026 11.16552 1.1 1.4
1127
0.0722045332244 0.0864405931721 2.35217
1128
0.1054648258668 0.4103249790845 11.16552 1.2 1.3
1122
1130
Iteration 4 using 8 trial vectors
1123
0.0273857040676 0.0851702022529 2.31760
1124
0.1158866604653 0.3982057016942 10.83573 1.1 1.4
1131
0.0273857040680 0.0851702022521 2.31760
1132
0.1158866603772 0.3982057017074 10.83573 1.2 1.4
1126
1134
Iteration 5 using 10 trial vectors
1127
0.0131625362832 0.0845653684455 2.30114
1128
0.1222325506426 0.3719522751255 10.12134 1.2 1.4
1135
0.0131625362827 0.0845653684447 2.30114
1136
0.1222325507027 0.3719522751396 10.12134 1.2 1.4
1130
1138
Iteration 6 using 12 trial vectors
1131
0.0061697291687 0.0844720157082 2.29860
1132
0.0789835687928 0.3658901367391 9.95638 1.2 1.5
1139
0.0061697291696 0.0844720157074 2.29860
1140
0.0789835687508 0.3658901367389 9.95638 1.2 1.5
1134
1142
Iteration 7 using 14 trial vectors
1135
0.0021325930343 0.0844383383301 2.29769
1136
0.0518228650636 0.3564830833210 9.70040 1.2 1.5
1143
0.0021325930343 0.0844383383293 2.29769
1144
0.0518228650978 0.3564830833327 9.70040 1.2 1.5
1138
1146
Iteration 8 using 16 trial vectors
1139
0.0008283102073 0.0844351208537 2.29760
1140
0.0517662401212 0.3564089403638 9.69838 1.2 1.5
1147
0.0008283102073 0.0844351208529 2.29760
1148
0.0517662400790 0.3564089403627 9.69838 1.3 1.5
1142
1150
Iteration 9 using 18 trial vectors
1143
0.0002587582299 0.0844306071853 2.29747
1144
0.0597702153214 0.3490369538349 9.49778 1.3 1.6
1151
0.0002587582299 0.0844306071845 2.29747
1152
0.0597702153318 0.3490369538386 9.49778 1.3 1.6
1146
1154
Iteration 10 using 20 trial vectors
1147
0.0000816055804 0.0844306275213 2.29748
1148
0.0392806918130 0.3453843649083 9.39839 1.3 1.6
1155
0.0000816055804 0.0844306275205 2.29748
1156
0.0392806918656 0.3453843649171 9.39839 1.3 1.6
1150
1158
Iteration 11 using 22 trial vectors
1151
0.0000262565287 0.0844308487606 2.29748
1152
0.0253413990573 0.3430138635705 9.33389 1.4 1.6
1159
0.0000262565287 0.0844308487598 2.29748
1160
0.0253413990547 0.3430138635687 9.33389 1.3 1.6
1154
1162
Iteration 12 using 24 trial vectors
1155
0.0000086691335 0.0844308633985 2.29748
1156
0.0158757161486 0.3418025179815 9.30092 1.4 1.7
1163
0.0000086691335 0.0844308633977 2.29748
1164
0.0158757161522 0.3418025179878 9.30092 1.3 1.7
1158
1166
Iteration 13 using 26 trial vectors
1159
0.0000030011130 0.0844308350210 2.29748
1160
0.0115536968448 0.3412764354025 9.28661 1.4 1.7
1167
0.0000030011130 0.0844308350202 2.29748
1168
0.0115536968544 0.3412764354002 9.28661 1.4 1.7
1162
1170
Iteration 14 using 28 trial vectors
1163
0.0000010684337 0.0844308246475 2.29748
1164
0.0081348626627 0.3408666346411 9.27546 1.5 1.7
1171
0.0000010684337 0.0844308246467 2.29748
1172
0.0081348626797 0.3408666346444 9.27546 1.3 1.7
1166
1174
Iteration 15 using 30 trial vectors
1167
0.0000003451599 0.0844308210085 2.29748
1168
0.0043716240226 0.3408271387363 9.27438 1.4 1.7
1175
0.0000003451599 0.0844308210077 2.29748
1176
0.0043716240233 0.3408271387354 9.27438 1.4 1.7
1170
1178
Iteration 16 using 31 trial vectors
1171
0.0000003448680 0.0844308210200 2.29748
1172
0.0029448803304 0.3407730397831 9.27291 1.0 1.1
1179
0.0000003448680 0.0844308210192 2.29748
1180
0.0029448803304 0.3407730397842 9.27291 0.8 1.1
1174
1182
Iteration 17 using 32 trial vectors
1175
0.0000003454826 0.0844308209673 2.29748
1176
0.0021051332209 0.3407852985923 9.27324 0.9 1.1
1183
0.0000003454826 0.0844308209665 2.29748
1184
0.0021051332228 0.3407852985924 9.27324 0.8 1.1
1178
1186
Iteration 18 using 33 trial vectors
1179
0.0000003448500 0.0844308208710 2.29748
1180
0.0010629628869 0.3407662494957 9.27273 0.9 1.1
1187
0.0000003448500 0.0844308208702 2.29748
1188
0.0010629628872 0.3407662494962 9.27273 0.8 1.1
1182
1190
Iteration 19 using 34 trial vectors
1183
0.0000003437907 0.0844308207618 2.29748
1184
0.0005383705058 0.3407752937728 9.27297 1.0 1.1
1191
0.0000003437907 0.0844308207610 2.29748
1192
0.0005383705069 0.3407752937733 9.27297 0.8 1.1
1186
1194
Iteration 20 using 35 trial vectors
1187
0.0000003438069 0.0844308207583 2.29748
1188
0.0003367955874 0.3407719480467 9.27288 1.0 1.1
1195
0.0000003438069 0.0844308207575 2.29748
1196
0.0003367955883 0.3407719480472 9.27288 0.8 1.1
1190
1198
Iteration 21 using 36 trial vectors
1191
0.0000003436525 0.0844308208368 2.29748
1192
0.0002318984766 0.3407779609845 9.27304 1.0 1.1
1199
0.0000003436525 0.0844308208360 2.29748
1200
0.0002318984772 0.3407779609850 9.27304 0.8 1.2
1194
1202
Iteration 22 using 37 trial vectors
1195
0.0000003431723 0.0844308208151 2.29748
1196
0.0001560886504 0.3407756438910 9.27298 1.0 1.1
1203
0.0000003431723 0.0844308208143 2.29748
1204
0.0001560886508 0.3407756438915 9.27298 0.9 1.2
1198
1206
Iteration 23 using 38 trial vectors
1199
0.0000003422589 0.0844308208204 2.29748
1200
0.0000846310472 0.3407776703938 9.27304 1.0 1.2
1207
0.0000003422589 0.0844308208197 2.29748
1208
0.0000846310473 0.3407776703943 9.27304 0.9 1.2
1202
1210
Iteration 24 using 39 trial vectors
1203
0.0000003417355 0.0844308208208 2.29748
1204
0.0000375280527 0.3407770554862 9.27302 1.1 1.2
1211
0.0000003417355 0.0844308208200 2.29748
1212
0.0000375280527 0.3407770554867 9.27302 0.9 1.2
1206
1214
Iteration 25 using 40 trial vectors
1207
0.0000003416372 0.0844308208213 2.29748
1208
0.0000182465075 0.3407773877714 9.27303 1.1 1.2
1215
0.0000003416372 0.0844308208205 2.29748
1216
0.0000182465075 0.3407773877718 9.27303 0.9 1.2
1210
1218
Iteration 26 using 41 trial vectors
1211
0.0000003411549 0.0844308208067 2.29748
1212
0.0000110161682 0.3407773909315 9.27303 1.1 1.2
1219
0.0000003411549 0.0844308208059 2.29748
1220
0.0000110161682 0.3407773909319 9.27303 0.9 1.2
1214
1222
Iteration 27 using 42 trial vectors
1215
0.0000003410833 0.0844308208151 2.29748
1216
0.0000054792751 0.3407774227807 9.27303 1.0 1.2
1223
0.0000003410833 0.0844308208143 2.29748
1224
0.0000054792751 0.3407774227812 9.27303 0.9 1.2
1218
1226
Iteration 28 using 43 trial vectors
1219
0.0000003412634 0.0844308208229 2.29748
1220
0.0000025899304 0.3407774396630 9.27303 1.1 1.2
1227
0.0000003412634 0.0844308208221 2.29748
1228
0.0000025899304 0.3407774396634 9.27303 0.9 1.3
1222
1230
Iteration 29 using 44 trial vectors
1223
0.0000003412889 0.0844308208342 2.29748
1224
0.0000013712749 0.3407774416675 9.27303 1.1 1.2
1231
0.0000003412889 0.0844308208334 2.29748
1232
0.0000013712749 0.3407774416680 9.27303 0.9 1.3
1226
1234
Iteration 30 using 45 trial vectors
1227
0.0000003403370 0.0844308207803 2.29748
1228
0.0000007261802 0.3407774451781 9.27303 1.0 1.1
1235
0.0000003403370 0.0844308207796 2.29748
1236
0.0000007261802 0.3407774451786 9.27303 0.8 1.2
1229
1237
--------------------------------------------------------------
1230
1238
Iterations converged
1231
1239
largest EOMCCSD amplitudes: R1 and R2
1271
1279
--------------------------------------------------------------
1273
1281
Iteration 1 using 2 trial vectors
1274
0.8833188127480 0.2783035520147 7.57303
1275
0.6148721953501 0.5530202997100 15.04845 1.3 1.5
1282
0.8833188127482 0.2783035520144 7.57303
1283
0.6148721954421 0.5530202996970 15.04845 1.5 1.7
1277
1285
Iteration 2 using 4 trial vectors
1278
0.1675688185899 0.0956011366913 2.60144
1279
0.1254271187288 0.4257212789478 11.58447 1.1 1.3
1286
0.1675688185937 0.0956011366912 2.60144
1287
0.1254271187346 0.4257212789348 11.58447 1.2 1.4
1281
1289
Iteration 3 using 6 trial vectors
1282
0.0695504456609 0.0887998718041 2.41637
1283
0.0727442967507 0.4194049761861 11.41259 1.1 1.4
1290
0.0695504456649 0.0887998718038 2.41637
1291
0.0727442967222 0.4194049761786 11.41259 1.3 1.5
1285
1293
Iteration 4 using 8 trial vectors
1286
0.0262896343749 0.0875226969721 2.38161
1287
0.0529143880529 0.4156901366766 11.31151 1.2 1.4
1294
0.0262896343767 0.0875226969720 2.38161
1295
0.0529143880425 0.4156901366736 11.31151 1.3 1.5
1289
1297
Iteration 5 using 10 trial vectors
1290
0.0140281908625 0.0868505854226 2.36333
1291
0.0652660041605 0.4096758387486 11.14785 1.2 1.4
1298
0.0140281908622 0.0868505854223 2.36333
1299
0.0652660041828 0.4096758387472 11.14785 1.3 1.5
1293
1301
Iteration 6 using 12 trial vectors
1294
0.0057904837456 0.0867700780280 2.36113
1295
0.1352882580399 0.4027565734257 10.95957 1.2 1.5
1302
0.0057904837462 0.0867700780278 2.36113
1303
0.1352882579645 0.4027565734257 10.95957 1.3 1.6
1297
1305
Iteration 7 using 14 trial vectors
1298
0.0022569916534 0.0867353012641 2.36019
1299
0.1342303790719 0.3593324693308 9.77794 1.2 1.5
1306
0.0022569916533 0.0867353012638 2.36019
1307
0.1342303790753 0.3593324693318 9.77794 1.4 1.6
1301
1309
Iteration 8 using 16 trial vectors
1302
0.0009278381279 0.0867362324160 2.36021
1303
0.0909371703075 0.3425801529682 9.32208 1.3 1.5
1310
0.0009278381278 0.0867362324158 2.36021
1311
0.0909371702786 0.3425801529663 9.32208 1.4 1.7
1305
1313
Iteration 9 using 18 trial vectors
1306
0.0003139612895 0.0867350490272 2.36018
1307
0.0536812073134 0.3353741255457 9.12600 1.3 1.6
1314
0.0003139612895 0.0867350490270 2.36018
1315
0.0536812073113 0.3353741255458 9.12600 1.2 1.6
1309
1317
Iteration 10 using 20 trial vectors
1310
0.0001153155491 0.0867356492549 2.36020
1311
0.0296050691426 0.3333504771576 9.07093 1.3 1.6
1318
0.0001153155490 0.0867356492546 2.36020
1319
0.0296050691343 0.3333504771579 9.07093 1.3 1.6
1313
1321
Iteration 11 using 22 trial vectors
1314
0.0000460859697 0.0867362913349 2.36022
1315
0.0202138288671 0.3324846911913 9.04737 1.4 1.6
1322
0.0000460859697 0.0867362913347 2.36022
1323
0.0202138288641 0.3324846911911 9.04737 1.3 1.6
1317
1325
Iteration 12 using 24 trial vectors
1318
0.0000157717733 0.0867363428076 2.36022
1319
0.0132229493004 0.3320912515077 9.03667 1.4 1.7
1326
0.0000157717733 0.0867363428074 2.36022
1327
0.0132229492963 0.3320912515084 9.03667 1.3 1.6
1321
1329
Iteration 13 using 26 trial vectors
1322
0.0000053597048 0.0867362976154 2.36022
1323
0.0084972442762 0.3318245844163 9.02941 1.5 1.7
1330
0.0000053597048 0.0867362976152 2.36022
1331
0.0084972442757 0.3318245844164 9.02941 1.3 1.7
1325
1333
Iteration 14 using 28 trial vectors
1326
0.0000018993262 0.0867363000447 2.36022
1327
0.0042980465611 0.3316703552421 9.02521 1.5 1.7
1334
0.0000018993262 0.0867363000444 2.36022
1335
0.0042980465610 0.3316703552428 9.02521 1.3 1.7
1329
1337
Iteration 15 using 30 trial vectors
1330
0.0000006060004 0.0867362969509 2.36022
1331
0.0017698288031 0.3316291047359 9.02409 1.4 1.7
1338
0.0000006060004 0.0867362969506 2.36022
1339
0.0017698288026 0.3316291047363 9.02409 1.3 1.7
1333
1341
Iteration 16 using 31 trial vectors
1334
0.0000005749747 0.0867362969080 2.36022
1335
0.0007644571358 0.3316130410973 9.02365 0.9 1.1
1342
0.0000005749747 0.0867362969077 2.36022
1343
0.0007644571361 0.3316130410977 9.02365 0.7 1.1
1337
1345
Iteration 17 using 32 trial vectors
1338
0.0000005747878 0.0867362970352 2.36022
1339
0.0003656621260 0.3316183025712 9.02380 1.0 1.1
1346
0.0000005747878 0.0867362970350 2.36022
1347
0.0003656621259 0.3316183025715 9.02380 0.8 1.1
1341
1349
Iteration 18 using 33 trial vectors
1342
0.0000005732790 0.0867362970973 2.36022
1343
0.0001810950478 0.3316161578152 9.02374 1.0 1.1
1350
0.0000005732790 0.0867362970971 2.36022
1351
0.0001810950477 0.3316161578156 9.02374 0.8 1.1
1345
1353
Iteration 19 using 34 trial vectors
1346
0.0000005706156 0.0867362969320 2.36022
1347
0.0001001469423 0.3316174772561 9.02377 0.9 1.1
1354
0.0000005706156 0.0867362969318 2.36022
1355
0.0001001469423 0.3316174772565 9.02377 0.8 1.1
1349
1357
Iteration 20 using 35 trial vectors
1350
0.0000005706773 0.0867362969243 2.36022
1351
0.0000517004789 0.3316159942100 9.02373 1.0 1.1
1358
0.0000005706773 0.0867362969240 2.36022
1359
0.0000517004789 0.3316159942104 9.02373 0.8 1.1
1353
1361
Iteration 21 using 36 trial vectors
1354
0.0000005706740 0.0867362969110 2.36022
1355
0.0000236011918 0.3316162914095 9.02374 1.0 1.1
1362
0.0000005706740 0.0867362969108 2.36022
1363
0.0000236011918 0.3316162914099 9.02374 0.8 1.1
1357
1365
Iteration 22 using 37 trial vectors
1358
0.0000005707545 0.0867362969067 2.36022
1359
0.0000108890513 0.3316161019571 9.02374 1.0 1.1
1366
0.0000005707545 0.0867362969065 2.36022
1367
0.0000108890513 0.3316161019575 9.02374 0.8 1.1
1361
1369
Iteration 23 using 38 trial vectors
1362
0.0000005711518 0.0867362970195 2.36022
1363
0.0000054514758 0.3316162015951 9.02374 1.0 1.2
1370
0.0000005711518 0.0867362970193 2.36022
1371
0.0000054514758 0.3316162015955 9.02374 0.8 1.2
1365
1373
Iteration 24 using 39 trial vectors
1366
0.0000005724908 0.0867362970755 2.36022
1367
0.0000026364828 0.3316161693435 9.02374 1.0 1.2
1374
0.0000005724908 0.0867362970753 2.36022
1375
0.0000026364828 0.3316161693439 9.02374 0.9 1.2
1369
1377
Iteration 25 using 40 trial vectors
1370
0.0000005644089 0.0867362969806 2.36022
1371
0.0000010935952 0.3316161930963 9.02374 1.1 1.2
1378
0.0000005644089 0.0867362969804 2.36022
1379
0.0000010935952 0.3316161930967 9.02374 0.9 1.2
1373
1381
Iteration 26 using 41 trial vectors
1374
0.0000005646694 0.0867362969548 2.36022
1375
0.0000004730969 0.3316161899646 9.02374 1.0 1.1
1382
0.0000005646694 0.0867362969546 2.36022
1383
0.0000004730969 0.3316161899650 9.02374 0.8 1.1
1376
1384
--------------------------------------------------------------
1377
1385
Iterations converged
1378
1386
largest EOMCCSD amplitudes: R1 and R2
1418
1426
--------------------------------------------------------------
1420
1428
Iteration 1 using 2 trial vectors
1421
0.8265940620003 0.4589560047785 12.48883
1422
0.6497367546735 0.5842082663161 15.89712 1.3 1.6
1429
0.8265940620007 0.4589560047786 12.48883
1430
0.6497367546727 0.5842082663158 15.89712 1.5 1.7
1424
1432
Iteration 2 using 4 trial vectors
1425
0.2807102778845 0.2213209061238 6.02245
1426
0.1465979183180 0.4439448941268 12.08036 1.2 1.4
1433
0.2807102778943 0.2213209061234 6.02245
1434
0.1465979183200 0.4439448941266 12.08036 1.2 1.4
1428
1436
Iteration 3 using 6 trial vectors
1429
0.1178348620056 0.2034695751307 5.53669
1430
0.0720506647389 0.4378149971246 11.91356 1.2 1.4
1437
0.1178348620099 0.2034695751297 5.53669
1438
0.0720506647415 0.4378149971243 11.91356 1.3 1.5
1432
1440
Iteration 4 using 8 trial vectors
1433
0.0593766291357 0.1991793471744 5.41995
1434
0.0550614576246 0.4357312974679 11.85686 1.2 1.5
1441
0.0593766291367 0.1991793471737 5.41995
1442
0.0550614576241 0.4357312974677 11.85686 1.3 1.5
1436
1444
Iteration 5 using 10 trial vectors
1437
0.0228999328589 0.1986538613382 5.40565
1438
0.0811114948400 0.4307175728630 11.72043 1.2 1.5
1445
0.0228999328607 0.1986538613374 5.40565
1446
0.0811114948491 0.4307175728623 11.72043 1.3 1.5
1440
1448
Iteration 6 using 12 trial vectors
1441
0.0129212879314 0.1981850121750 5.39289
1442
0.1322186557210 0.4185536794558 11.38943 1.3 1.5
1449
0.0129212879319 0.1981850121742 5.39289
1450
0.1322186557382 0.4185536794526 11.38943 1.3 1.5
1444
1452
Iteration 7 using 14 trial vectors
1445
0.0059182358256 0.1982203363634 5.39385
1446
0.1379205099800 0.3925074316899 10.68068 1.3 1.6
1453
0.0059182358257 0.1982203363627 5.39385
1454
0.1379205099773 0.3925074316842 10.68068 1.3 1.6
1448
1456
Iteration 8 using 16 trial vectors
1449
0.0032845188661 0.1981691636032 5.39246
1450
0.1028969071517 0.3795963387616 10.32935 1.3 1.6
1457
0.0032845188662 0.1981691636024 5.39246
1458
0.1028969071613 0.3795963387555 10.32935 1.4 1.6
1452
1460
Iteration 9 using 18 trial vectors
1453
0.0017794867240 0.1981620912524 5.39227
1454
0.0934118720099 0.3684629440165 10.02639 1.4 1.7
1461
0.0017794867241 0.1981620912517 5.39227
1462
0.0934118720264 0.3684629440076 10.02639 1.4 1.7
1456
1464
Iteration 10 using 20 trial vectors
1457
0.0009504759593 0.1981632265026 5.39230
1458
0.0951935605626 0.3580003048849 9.74169 1.4 1.7
1465
0.0009504759595 0.1981632265018 5.39230
1466
0.0951935605939 0.3580003048825 9.74169 1.5 1.7
1460
1468
Iteration 11 using 22 trial vectors
1461
0.0003790955709 0.1981662529839 5.39238
1462
0.0587663118807 0.3501211084522 9.52728 1.5 1.7
1469
0.0003790955710 0.1981662529831 5.39238
1470
0.0587663118953 0.3501211084474 9.52728 1.4 1.8
1464
1472
Iteration 12 using 24 trial vectors
1465
0.0001650995972 0.1981687350105 5.39245
1466
0.0405347282158 0.3475809840738 9.45816 1.5 1.7
1473
0.0001650995973 0.1981687350097 5.39245
1474
0.0405347282441 0.3475809840727 9.45816 1.4 1.8
1468
1476
Iteration 13 using 26 trial vectors
1469
0.0000698568485 0.1981684080999 5.39244
1470
0.0289110624226 0.3467382280747 9.43523 1.5 1.8
1477
0.0000698568486 0.1981684080992 5.39244
1478
0.0289110624466 0.3467382280704 9.43523 1.5 1.8
1472
1480
Iteration 14 using 28 trial vectors
1473
0.0000286283844 0.1981677554721 5.39242
1474
0.0184776375157 0.3459304532284 9.41325 1.6 1.8
1481
0.0000286283845 0.1981677554713 5.39242
1482
0.0184776375240 0.3459304532265 9.41325 1.5 1.9
1476
1484
Iteration 15 using 30 trial vectors
1477
0.0000131497810 0.1981678156130 5.39242
1478
0.0119542903463 0.3456744026615 9.40628 1.6 1.9
1485
0.0000131497810 0.1981678156122 5.39242
1486
0.0119542903524 0.3456744026568 9.40628 1.6 1.9
1480
1488
Iteration 16 using 32 trial vectors
1481
0.0000056866040 0.1981678055655 5.39242
1482
0.0074735839956 0.3455934045419 9.40408 1.6 1.9
1489
0.0000056866040 0.1981678055647 5.39242
1490
0.0074735839942 0.3455934045391 9.40408 1.6 2.0
1484
1492
Iteration 17 using 34 trial vectors
1485
0.0000028823412 0.1981678276008 5.39242
1486
0.0054408715928 0.3455977344653 9.40420 1.7 1.9
1493
0.0000028823412 0.1981678276000 5.39242
1494
0.0054408715909 0.3455977344607 9.40420 1.6 2.0
1488
1496
Iteration 18 using 36 trial vectors
1489
0.0000014735030 0.1981678303450 5.39242
1490
0.0053576020574 0.3455570251624 9.40309 1.7 2.0
1497
0.0000014735031 0.1981678303442 5.39242
1498
0.0053576020468 0.3455570251601 9.40309 1.6 2.1
1492
1500
Iteration 19 using 38 trial vectors
1493
0.0000005913642 0.1981678267796 5.39242
1494
0.0045008561406 0.3454286052527 9.39959 1.6 1.9
1501
0.0000005913642 0.1981678267788 5.39242
1502
0.0045008561476 0.3454286052490 9.39959 1.6 2.0
1496
1504
Iteration 20 using 39 trial vectors
1497
0.0000002988679 0.1981678269929 5.39242
1498
0.0024644465224 0.3454163631348 9.39926 1.1 1.2
1505
0.0000002988679 0.1981678269921 5.39242
1506
0.0024644465263 0.3454163631307 9.39926 0.9 1.3
1500
1508
Iteration 21 using 40 trial vectors
1501
0.0000002489273 0.1981678265819 5.39242
1502
0.0014046037883 0.3454489687602 9.40015 1.1 1.3
1509
0.0000002489273 0.1981678265811 5.39242
1510
0.0014046037907 0.3454489687569 9.40015 0.9 1.3
1504
1512
Iteration 22 using 41 trial vectors
1505
0.0000002442292 0.1981678265236 5.39242
1506
0.0007834388984 0.3454403161760 9.39991 1.2 1.3
1513
0.0000002442292 0.1981678265228 5.39242
1514
0.0007834388999 0.3454403161721 9.39991 1.0 1.4
1508
1516
Iteration 23 using 42 trial vectors
1509
0.0000002446149 0.1981678264760 5.39242
1510
0.0004659949041 0.3454458976649 9.40007 1.2 1.3
1517
0.0000002446149 0.1981678264752 5.39242
1518
0.0004659949054 0.3454458976614 9.40007 1.0 1.4
1512
1520
Iteration 24 using 43 trial vectors
1513
0.0000002452478 0.1981678265079 5.39242
1514
0.0002522863137 0.3454424864109 9.39997 1.2 1.3
1521
0.0000002452478 0.1981678265071 5.39242
1522
0.0002522863140 0.3454424864072 9.39997 1.0 1.4
1516
1524
Iteration 25 using 44 trial vectors
1517
0.0000002453198 0.1981678265086 5.39242
1518
0.0001272644982 0.3454429395250 9.39998 1.2 1.3
1525
0.0000002453198 0.1981678265079 5.39242
1526
0.0001272644985 0.3454429395214 9.39998 1.0 1.4
1520
1528
Iteration 26 using 45 trial vectors
1521
0.0000002431776 0.1981678264833 5.39242
1522
0.0000588120568 0.3454421715849 9.39996 1.2 1.4
1529
0.0000002431776 0.1981678264825 5.39242
1530
0.0000588120569 0.3454421715812 9.39996 1.0 1.4
1524
1532
Iteration 27 using 46 trial vectors
1525
0.0000002432442 0.1981678264532 5.39242
1526
0.0000254433010 0.3454424365444 9.39997 1.2 1.4
1533
0.0000002432442 0.1981678264525 5.39242
1534
0.0000254433010 0.3454424365408 9.39997 0.9 1.3
1528
1536
Iteration 28 using 47 trial vectors
1529
0.0000002428996 0.1981678263586 5.39242
1530
0.0000116170016 0.3454423285809 9.39997 1.3 1.4
1537
0.0000002428996 0.1981678263578 5.39242
1538
0.0000116170016 0.3454423285772 9.39997 1.0 1.3
1532
1540
Iteration 29 using 48 trial vectors
1533
0.0000002430023 0.1981678264037 5.39242
1534
0.0000054841513 0.3454423363523 9.39997 1.3 1.4
1541
0.0000002430023 0.1981678264029 5.39242
1542
0.0000054841513 0.3454423363486 9.39997 0.9 1.4
1536
1544
Iteration 30 using 49 trial vectors
1537
0.0000002430077 0.1981678264017 5.39242
1538
0.0000025609368 0.3454423519443 9.39997 1.3 1.4
1545
0.0000002430077 0.1981678264009 5.39242
1546
0.0000025609367 0.3454423519406 9.39997 0.9 1.4
1540
1548
Iteration 31 using 50 trial vectors
1541
0.0000002439553 0.1981678263967 5.39242
1542
0.0000012812301 0.3454423605887 9.39997 1.3 1.4
1549
0.0000002439553 0.1981678263959 5.39242
1550
0.0000012812301 0.3454423605850 9.39997 1.1 1.4
1544
1552
Iteration 32 using 51 trial vectors
1545
0.0000002444529 0.1981678264672 5.39242
1546
0.0000007198077 0.3454423684125 9.39997 1.2 1.3
1553
0.0000002444529 0.1981678264665 5.39242
1554
0.0000007198077 0.3454423684089 9.39997 0.9 1.3
1547
1555
--------------------------------------------------------------
1548
1556
Iterations converged
1549
1557
largest EOMCCSD amplitudes: R1 and R2
1632
1640
AUTHORS & CONTRIBUTORS
1633
1641
----------------------
1634
1642
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
1635
M. Valiev, H. J. J. Van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
1643
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
1636
1644
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
1637
R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
1638
M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu,
1639
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
1645
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
1646
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
1647
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
1640
1648
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
1641
1649
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
1642
1650
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,