485
485
d= 0,ls=0.5,diis 6 -68.1104634839 -5.92D-02 7.18D-03 1.48D-01 1.1
486
486
Nuclear repulsion energy = 28.5227754078142
487
487
Bq nuclear interaction energy = 0.00000000000000
488
d= 0,ls=0.5,diis 7 -68.1256337847 -1.52D-02 7.03D-03 7.07D-02 1.2
488
d= 0,ls=0.5,diis 7 -68.1256337847 -1.52D-02 7.03D-03 7.07D-02 1.3
489
489
Nuclear repulsion energy = 28.5227754078142
490
490
Bq nuclear interaction energy = 0.00000000000000
491
491
d= 0,ls=0.5,diis 8 -68.1347623420 -9.13D-03 4.67D-03 1.25D-02 1.4
492
492
Nuclear repulsion energy = 28.5227754078142
493
493
Bq nuclear interaction energy = 0.00000000000000
494
d= 0,ls=0.5,diis 9 -68.1369211207 -2.16D-03 2.91D-03 1.85D-03 1.5
494
d= 0,ls=0.5,diis 9 -68.1369211207 -2.16D-03 2.91D-03 1.85D-03 1.6
495
495
Nuclear repulsion energy = 28.5227754078142
496
496
Bq nuclear interaction energy = 0.00000000000000
497
497
d= 0,ls=0.5,diis 10 -68.1374288632 -5.08D-04 1.99D-03 3.61D-04 1.7
498
498
Nuclear repulsion energy = 28.5227754078142
499
499
Bq nuclear interaction energy = 0.00000000000000
500
d= 0,ls=0.5,diis 11 -68.1375838482 -1.55D-04 1.29D-03 1.61D-04 1.8
500
d= 0,ls=0.5,diis 11 -68.1375838482 -1.55D-04 1.29D-03 1.61D-04 1.9
501
501
Nuclear repulsion energy = 28.5227754078142
502
502
Bq nuclear interaction energy = 0.00000000000000
503
503
d= 0,ls=0.5,diis 12 -68.1376421700 -5.83D-05 9.20D-04 1.37D-04 2.0
504
504
Nuclear repulsion energy = 28.5227754078142
505
505
Bq nuclear interaction energy = 0.00000000000000
506
d= 0,ls=0.5,diis 13 -68.1376746197 -3.24D-05 6.03D-04 9.50D-05 2.1
506
d= 0,ls=0.5,diis 13 -68.1376746197 -3.24D-05 6.03D-04 9.50D-05 2.2
507
507
Nuclear repulsion energy = 28.5227754078142
508
508
Bq nuclear interaction energy = 0.00000000000000
509
509
d= 0,ls=0.5,diis 14 -68.1376934075 -1.88D-05 4.03D-04 5.54D-05 2.3
510
510
Nuclear repulsion energy = 28.5227754078142
511
511
Bq nuclear interaction energy = 0.00000000000000
512
d= 0,ls=0.5,diis 15 -68.1377033239 -9.92D-06 2.73D-04 3.13D-05 2.4
512
d= 0,ls=0.5,diis 15 -68.1377033239 -9.92D-06 2.73D-04 3.13D-05 2.5
513
513
Nuclear repulsion energy = 28.5227754078142
514
514
Bq nuclear interaction energy = 0.00000000000000
515
515
d= 0,ls=0.5,diis 16 -68.1377087361 -5.41D-06 1.80D-04 1.60D-05 2.6
516
516
Nuclear repulsion energy = 28.5227754078142
517
517
Bq nuclear interaction energy = 0.00000000000000
518
d= 0,ls=0.5,diis 17 -68.1377113718 -2.64D-06 1.22D-04 8.93D-06 2.7
518
d= 0,ls=0.5,diis 17 -68.1377113718 -2.64D-06 1.22D-04 8.93D-06 2.8
519
519
Nuclear repulsion energy = 28.5227754078142
520
520
Bq nuclear interaction energy = 0.00000000000000
521
521
d= 0,ls=0.5,diis 18 -68.1377127770 -1.41D-06 8.15D-05 4.77D-06 2.9
522
522
Nuclear repulsion energy = 28.5227754078142
523
523
Bq nuclear interaction energy = 0.00000000000000
524
d= 0,ls=0.5,diis 19 -68.1377134997 -7.23D-07 5.54D-05 2.60D-06 3.0
524
d= 0,ls=0.5,diis 19 -68.1377134997 -7.23D-07 5.54D-05 2.60D-06 3.1
525
525
Nuclear repulsion energy = 28.5227754078142
526
526
Bq nuclear interaction energy = 0.00000000000000
527
527
d= 0,ls=0.5,diis 20 -68.1377138951 -3.95D-07 3.81D-05 1.37D-06 3.2
528
528
Nuclear repulsion energy = 28.5227754078142
529
529
Bq nuclear interaction energy = 0.00000000000000
530
d= 0,ls=0.5,diis 21 -68.1377141207 -2.26D-07 2.79D-05 7.21D-07 3.3
530
d= 0,ls=0.5,diis 21 -68.1377141207 -2.26D-07 2.79D-05 7.21D-07 3.4
531
531
Nuclear repulsion energy = 28.5227754078142
532
532
Bq nuclear interaction energy = 0.00000000000000
533
533
d= 0,ls=0.5,diis 22 -68.1377142703 -1.50D-07 2.17D-05 4.21D-07 3.5
534
534
Nuclear repulsion energy = 28.5227754078142
535
535
Bq nuclear interaction energy = 0.00000000000000
536
d= 0,ls=0.5,diis 23 -68.1377143951 -1.25D-07 2.25D-05 3.82D-07 3.6
536
d= 0,ls=0.5,diis 23 -68.1377143951 -1.25D-07 2.25D-05 3.82D-07 3.7
537
537
Nuclear repulsion energy = 28.5227754078142
538
538
Bq nuclear interaction energy = 0.00000000000000
539
539
d= 0,ls=0.5,diis 24 -68.1377145589 -1.64D-07 2.71D-05 4.86D-07 3.8
540
540
Nuclear repulsion energy = 28.5227754078142
541
541
Bq nuclear interaction energy = 0.00000000000000
542
d= 0,ls=0.5,diis 25 -68.1377148158 -2.57D-07 3.53D-05 7.93D-07 3.9
542
d= 0,ls=0.5,diis 25 -68.1377148158 -2.57D-07 3.53D-05 7.93D-07 4.0
543
543
Nuclear repulsion energy = 28.5227754078142
544
544
Bq nuclear interaction energy = 0.00000000000000
545
545
d= 0,ls=0.5,diis 26 -68.1377152636 -4.48D-07 4.69D-05 1.38D-06 4.1
546
546
Nuclear repulsion energy = 28.5227754078142
547
547
Bq nuclear interaction energy = 0.00000000000000
548
d= 0,ls=0.5,diis 27 -68.1377160578 -7.94D-07 6.26D-05 2.47D-06 4.2
549
Nuclear repulsion energy = 28.5227754078142
550
Bq nuclear interaction energy = 0.00000000000000
551
d= 0,ls=0.5,diis 28 -68.1377174780 -1.42D-06 8.39D-05 4.42D-06 4.3
552
Nuclear repulsion energy = 28.5227754078142
553
Bq nuclear interaction energy = 0.00000000000000
554
d= 0,ls=0.5,diis 29 -68.1377200281 -2.55D-06 1.12D-04 7.94D-06 4.5
555
Nuclear repulsion energy = 28.5227754078142
556
Bq nuclear interaction energy = 0.00000000000000
557
d= 0,ls=0.5,diis 30 -68.1377246068 -4.58D-06 1.51D-04 1.43D-05 4.6
558
Nuclear repulsion energy = 28.5227754078142
559
Bq nuclear interaction energy = 0.00000000000000
560
d= 0,ls=0.5,diis 31 -68.1377328359 -8.23D-06 2.02D-04 2.56D-05 4.8
561
Nuclear repulsion energy = 28.5227754078142
562
Bq nuclear interaction energy = 0.00000000000000
563
d= 0,ls=0.5,diis 32 -68.1377476203 -1.48D-05 2.71D-04 4.60D-05 4.9
564
Nuclear repulsion energy = 28.5227754078142
565
Bq nuclear interaction energy = 0.00000000000000
566
d= 0,ls=0.5,diis 33 -68.1377741595 -2.65D-05 3.63D-04 8.26D-05 5.1
567
Nuclear repulsion energy = 28.5227754078142
568
Bq nuclear interaction energy = 0.00000000000000
569
d= 0,ls=0.5,diis 34 -68.1378218206 -4.77D-05 4.86D-04 1.48D-04 5.2
570
Nuclear repulsion energy = 28.5227754078142
571
Bq nuclear interaction energy = 0.00000000000000
572
d= 0,ls=0.5,diis 35 -68.1379074585 -8.56D-05 6.51D-04 2.66D-04 5.4
573
Nuclear repulsion energy = 28.5227754078142
574
Bq nuclear interaction energy = 0.00000000000000
575
d= 0,ls=0.5,diis 36 -68.1380611727 -1.54D-04 8.72D-04 4.78D-04 5.5
576
Nuclear repulsion energy = 28.5227754078142
577
Bq nuclear interaction energy = 0.00000000000000
578
d= 0,ls=0.5,diis 37 -68.1383368527 -2.76D-04 1.17D-03 8.58D-04 5.7
579
Nuclear repulsion energy = 28.5227754078142
580
Bq nuclear interaction energy = 0.00000000000000
581
d= 0,ls=0.5,diis 38 -68.1388305561 -4.94D-04 1.56D-03 1.54D-03 5.8
582
Nuclear repulsion energy = 28.5227754078142
583
Bq nuclear interaction energy = 0.00000000000000
584
d= 0,ls=0.5,diis 39 -68.1397124502 -8.82D-04 2.08D-03 2.75D-03 6.0
585
Nuclear repulsion energy = 28.5227754078142
586
Bq nuclear interaction energy = 0.00000000000000
587
d= 0,ls=0.5,diis 40 -68.1412805932 -1.57D-03 2.77D-03 4.91D-03 6.1
588
Nuclear repulsion energy = 28.5227754078142
589
Bq nuclear interaction energy = 0.00000000000000
590
d= 0,ls=0.5,diis 41 -68.1440462542 -2.77D-03 3.66D-03 8.71D-03 6.3
591
Nuclear repulsion energy = 28.5227754078142
592
Bq nuclear interaction energy = 0.00000000000000
593
d= 0,ls=0.5,diis 42 -68.1488549799 -4.81D-03 4.79D-03 1.53D-02 6.4
594
Nuclear repulsion energy = 28.5227754078142
595
Bq nuclear interaction energy = 0.00000000000000
596
d= 0,ls=0.5,diis 43 -68.1570148686 -8.16D-03 6.15D-03 2.64D-02 6.6
597
Nuclear repulsion energy = 28.5227754078142
598
Bq nuclear interaction energy = 0.00000000000000
599
d= 0,ls=0.5,diis 44 -68.1703153536 -1.33D-02 7.67D-03 4.44D-02 6.7
600
Nuclear repulsion energy = 28.5227754078142
601
Bq nuclear interaction energy = 0.00000000000000
602
d= 0,ls=0.5,diis 45 -68.1906745210 -2.04D-02 9.14D-03 7.17D-02 6.9
603
Nuclear repulsion energy = 28.5227754078142
604
Bq nuclear interaction energy = 0.00000000000000
605
d= 0,ls=0.5,diis 46 -68.2191440576 -2.85D-02 1.02D-02 1.09D-01 7.0
606
Nuclear repulsion energy = 28.5227754078142
607
Bq nuclear interaction energy = 0.00000000000000
608
d= 0,ls=0.5,diis 47 -68.2545729203 -3.54D-02 1.07D-02 1.55D-01 7.1
609
Nuclear repulsion energy = 28.5227754078142
610
Bq nuclear interaction energy = 0.00000000000000
611
d= 0,ls=0.5,diis 48 -68.2932067511 -3.86D-02 1.03D-02 2.04D-01 7.3
612
Nuclear repulsion energy = 28.5227754078142
613
Bq nuclear interaction energy = 0.00000000000000
614
d= 0,ls=0.5,diis 49 -68.3301718317 -3.70D-02 9.36D-03 2.51D-01 7.4
615
Nuclear repulsion energy = 28.5227754078142
616
Bq nuclear interaction energy = 0.00000000000000
617
d= 0,ls=0.5,diis 50 -68.3617185702 -3.15D-02 8.10D-03 2.89D-01 7.6
618
Nuclear repulsion energy = 28.5227754078142
619
Bq nuclear interaction energy = 0.00000000000000
620
d= 0,ls=0.5,diis 51 -68.3863077237 -2.46D-02 6.79D-03 3.19D-01 7.7
621
Nuclear repulsion energy = 28.5227754078142
622
Bq nuclear interaction energy = 0.00000000000000
623
d= 0,ls=0.5,diis 52 -68.4042420700 -1.79D-02 5.58D-03 3.41D-01 7.9
624
Nuclear repulsion energy = 28.5227754078142
625
Bq nuclear interaction energy = 0.00000000000000
626
d= 0,ls=0.5,diis 53 -68.4167482679 -1.25D-02 4.53D-03 3.55D-01 8.0
627
Nuclear repulsion energy = 28.5227754078142
628
Bq nuclear interaction energy = 0.00000000000000
629
d= 0,ls=0.5,diis 54 -68.4251903181 -8.44D-03 3.66D-03 3.65D-01 8.2
630
Nuclear repulsion energy = 28.5227754078142
631
Bq nuclear interaction energy = 0.00000000000000
632
d= 0,ls=0.5,diis 55 -68.4308255633 -5.64D-03 2.92D-03 3.71D-01 8.3
633
Nuclear repulsion energy = 28.5227754078142
634
Bq nuclear interaction energy = 0.00000000000000
635
d= 0,ls=0.5,diis 56 -68.4345993202 -3.77D-03 2.33D-03 3.73D-01 8.5
636
Nuclear repulsion energy = 28.5227754078142
637
Bq nuclear interaction energy = 0.00000000000000
638
d= 0,ls=0.5,diis 57 -68.4360364104 -1.44D-03 1.90D-03 3.86D-01 8.6
639
Nuclear repulsion energy = 28.5227754078142
640
Bq nuclear interaction energy = 0.00000000000000
641
d= 0,ls=0.5,diis 58 -68.4384580973 -2.42D-03 1.43D-03 3.76D-01 8.8
642
Nuclear repulsion energy = 28.5227754078142
643
Bq nuclear interaction energy = 0.00000000000000
644
d= 0,ls=0.5,diis 59 -68.4400058989 -1.55D-03 5.02D-03 3.72D-01 8.9
645
Nuclear repulsion energy = 28.5227754078142
646
Bq nuclear interaction energy = 0.00000000000000
647
d= 0,ls=0.5,diis 60 -68.4704844536 -3.05D-02 2.59D-03 3.99D-02 9.1
648
Nuclear repulsion energy = 28.5227754078142
649
Bq nuclear interaction energy = 0.00000000000000
650
d= 0,ls=0.5,diis 61 -68.4751796731 -4.70D-03 1.36D-03 3.80D-03 9.2
651
Nuclear repulsion energy = 28.5227754078142
652
Bq nuclear interaction energy = 0.00000000000000
653
d= 0,ls=0.5,diis 62 -68.4760198782 -8.40D-04 8.67D-04 7.98D-04 9.4
654
Nuclear repulsion energy = 28.5227754078142
655
Bq nuclear interaction energy = 0.00000000000000
656
d= 0,ls=0.5,diis 63 -68.4763084836 -2.89D-04 5.87D-04 2.92D-04 9.5
657
Nuclear repulsion energy = 28.5227754078142
658
Bq nuclear interaction energy = 0.00000000000000
659
d= 0,ls=0.5,diis 64 -68.4764294128 -1.21D-04 4.04D-04 1.48D-04 9.7
660
Nuclear repulsion energy = 28.5227754078142
661
Bq nuclear interaction energy = 0.00000000000000
662
d= 0,ls=0.5,diis 65 -68.4764868950 -5.75D-05 2.89D-04 7.88D-05 9.8
663
Nuclear repulsion energy = 28.5227754078142
664
Bq nuclear interaction energy = 0.00000000000000
665
d= 0,ls=0.5,diis 66 -68.4765161690 -2.93D-05 2.11D-04 4.09D-05 10.0
666
Nuclear repulsion energy = 28.5227754078142
667
Bq nuclear interaction energy = 0.00000000000000
668
d= 0,ls=0.5,diis 67 -68.4765311736 -1.50D-05 1.50D-04 2.15D-05 10.1
669
Nuclear repulsion energy = 28.5227754078142
670
Bq nuclear interaction energy = 0.00000000000000
671
d= 0,ls=0.5,diis 68 -68.4765387222 -7.55D-06 1.04D-04 1.09D-05 10.3
672
Nuclear repulsion energy = 28.5227754078142
673
Bq nuclear interaction energy = 0.00000000000000
674
d= 0,ls=0.5,diis 69 -68.4765423890 -3.67D-06 7.31D-05 5.46D-06 10.4
675
Nuclear repulsion energy = 28.5227754078142
676
Bq nuclear interaction energy = 0.00000000000000
677
d= 0,ls=0.5,diis 70 -68.4765442143 -1.83D-06 5.14D-05 2.70D-06 10.6
678
Nuclear repulsion energy = 28.5227754078142
679
Bq nuclear interaction energy = 0.00000000000000
680
d= 0,ls=0.5,diis 71 -68.4765451193 -9.05D-07 3.64D-05 1.33D-06 10.7
681
Nuclear repulsion energy = 28.5227754078142
682
Bq nuclear interaction energy = 0.00000000000000
683
d= 0,ls=0.5,diis 72 -68.4765455693 -4.50D-07 2.57D-05 6.67D-07 10.9
684
Nuclear repulsion energy = 28.5227754078142
685
Bq nuclear interaction energy = 0.00000000000000
686
d= 0,ls=0.5,diis 73 -68.4765457938 -2.24D-07 1.83D-05 3.36D-07 11.0
687
Nuclear repulsion energy = 28.5227754078142
688
Bq nuclear interaction energy = 0.00000000000000
689
d= 0,ls=0.5,diis 74 -68.4765459068 -1.13D-07 1.29D-05 1.69D-07 11.1
690
Nuclear repulsion energy = 28.5227754078142
691
Bq nuclear interaction energy = 0.00000000000000
692
d= 0,ls=0.5,diis 75 -68.4765459634 -5.67D-08 9.15D-06 8.46D-08 11.3
548
d= 0,ls=0.5,diis 27 -68.1377160578 -7.94D-07 6.26D-05 2.47D-06 4.3
549
Nuclear repulsion energy = 28.5227754078142
550
Bq nuclear interaction energy = 0.00000000000000
551
d= 0,ls=0.5,diis 28 -68.1377174780 -1.42D-06 8.39D-05 4.42D-06 4.4
552
Nuclear repulsion energy = 28.5227754078142
553
Bq nuclear interaction energy = 0.00000000000000
554
d= 0,ls=0.5,diis 29 -68.1377200281 -2.55D-06 1.12D-04 7.94D-06 4.6
555
Nuclear repulsion energy = 28.5227754078142
556
Bq nuclear interaction energy = 0.00000000000000
557
d= 0,ls=0.5,diis 30 -68.1377246068 -4.58D-06 1.51D-04 1.43D-05 4.7
558
Nuclear repulsion energy = 28.5227754078142
559
Bq nuclear interaction energy = 0.00000000000000
560
d= 0,ls=0.5,diis 31 -68.1377328359 -8.23D-06 2.02D-04 2.56D-05 4.9
561
Nuclear repulsion energy = 28.5227754078142
562
Bq nuclear interaction energy = 0.00000000000000
563
d= 0,ls=0.5,diis 32 -68.1377476203 -1.48D-05 2.71D-04 4.60D-05 5.0
564
Nuclear repulsion energy = 28.5227754078142
565
Bq nuclear interaction energy = 0.00000000000000
566
d= 0,ls=0.5,diis 33 -68.1377741595 -2.65D-05 3.63D-04 8.26D-05 5.2
567
Nuclear repulsion energy = 28.5227754078142
568
Bq nuclear interaction energy = 0.00000000000000
569
d= 0,ls=0.5,diis 34 -68.1378218205 -4.77D-05 4.86D-04 1.48D-04 5.3
570
Nuclear repulsion energy = 28.5227754078142
571
Bq nuclear interaction energy = 0.00000000000000
572
d= 0,ls=0.5,diis 35 -68.1379074585 -8.56D-05 6.51D-04 2.66D-04 5.5
573
Nuclear repulsion energy = 28.5227754078142
574
Bq nuclear interaction energy = 0.00000000000000
575
d= 0,ls=0.5,diis 36 -68.1380611727 -1.54D-04 8.72D-04 4.78D-04 5.6
576
Nuclear repulsion energy = 28.5227754078142
577
Bq nuclear interaction energy = 0.00000000000000
578
d= 0,ls=0.5,diis 37 -68.1383368526 -2.76D-04 1.17D-03 8.58D-04 5.8
579
Nuclear repulsion energy = 28.5227754078142
580
Bq nuclear interaction energy = 0.00000000000000
581
d= 0,ls=0.5,diis 38 -68.1388305560 -4.94D-04 1.56D-03 1.54D-03 5.9
582
Nuclear repulsion energy = 28.5227754078142
583
Bq nuclear interaction energy = 0.00000000000000
584
d= 0,ls=0.5,diis 39 -68.1397124499 -8.82D-04 2.08D-03 2.75D-03 6.1
585
Nuclear repulsion energy = 28.5227754078142
586
Bq nuclear interaction energy = 0.00000000000000
587
d= 0,ls=0.5,diis 40 -68.1412805927 -1.57D-03 2.77D-03 4.91D-03 6.2
588
Nuclear repulsion energy = 28.5227754078142
589
Bq nuclear interaction energy = 0.00000000000000
590
d= 0,ls=0.5,diis 41 -68.1440462533 -2.77D-03 3.66D-03 8.71D-03 6.4
591
Nuclear repulsion energy = 28.5227754078142
592
Bq nuclear interaction energy = 0.00000000000000
593
d= 0,ls=0.5,diis 42 -68.1488549784 -4.81D-03 4.79D-03 1.53D-02 6.5
594
Nuclear repulsion energy = 28.5227754078142
595
Bq nuclear interaction energy = 0.00000000000000
596
d= 0,ls=0.5,diis 43 -68.1570148661 -8.16D-03 6.15D-03 2.64D-02 6.7
597
Nuclear repulsion energy = 28.5227754078142
598
Bq nuclear interaction energy = 0.00000000000000
599
d= 0,ls=0.5,diis 44 -68.1703153496 -1.33D-02 7.67D-03 4.44D-02 6.8
600
Nuclear repulsion energy = 28.5227754078142
601
Bq nuclear interaction energy = 0.00000000000000
602
d= 0,ls=0.5,diis 45 -68.1906745152 -2.04D-02 9.14D-03 7.17D-02 7.0
603
Nuclear repulsion energy = 28.5227754078142
604
Bq nuclear interaction energy = 0.00000000000000
605
d= 0,ls=0.5,diis 46 -68.2191440498 -2.85D-02 1.02D-02 1.09D-01 7.1
606
Nuclear repulsion energy = 28.5227754078142
607
Bq nuclear interaction energy = 0.00000000000000
608
d= 0,ls=0.5,diis 47 -68.2545729113 -3.54D-02 1.07D-02 1.55D-01 7.3
609
Nuclear repulsion energy = 28.5227754078142
610
Bq nuclear interaction energy = 0.00000000000000
611
d= 0,ls=0.5,diis 48 -68.2932067419 -3.86D-02 1.03D-02 2.04D-01 7.4
612
Nuclear repulsion energy = 28.5227754078142
613
Bq nuclear interaction energy = 0.00000000000000
614
d= 0,ls=0.5,diis 49 -68.3301718236 -3.70D-02 9.36D-03 2.51D-01 7.6
615
Nuclear repulsion energy = 28.5227754078142
616
Bq nuclear interaction energy = 0.00000000000000
617
d= 0,ls=0.5,diis 50 -68.3617185636 -3.15D-02 8.10D-03 2.89D-01 7.7
618
Nuclear repulsion energy = 28.5227754078142
619
Bq nuclear interaction energy = 0.00000000000000
620
d= 0,ls=0.5,diis 51 -68.3863077187 -2.46D-02 6.79D-03 3.19D-01 7.9
621
Nuclear repulsion energy = 28.5227754078142
622
Bq nuclear interaction energy = 0.00000000000000
623
d= 0,ls=0.5,diis 52 -68.4042420648 -1.79D-02 5.58D-03 3.41D-01 8.0
624
Nuclear repulsion energy = 28.5227754078142
625
Bq nuclear interaction energy = 0.00000000000000
626
d= 0,ls=0.5,diis 53 -68.4167482639 -1.25D-02 4.53D-03 3.55D-01 8.2
627
Nuclear repulsion energy = 28.5227754078142
628
Bq nuclear interaction energy = 0.00000000000000
629
d= 0,ls=0.5,diis 54 -68.4251903009 -8.44D-03 3.66D-03 3.65D-01 8.3
630
Nuclear repulsion energy = 28.5227754078142
631
Bq nuclear interaction energy = 0.00000000000000
632
d= 0,ls=0.5,diis 55 -68.4308255242 -5.64D-03 2.92D-03 3.71D-01 8.5
633
Nuclear repulsion energy = 28.5227754078142
634
Bq nuclear interaction energy = 0.00000000000000
635
d= 0,ls=0.5,diis 56 -68.4345993125 -3.77D-03 2.33D-03 3.73D-01 8.6
636
Nuclear repulsion energy = 28.5227754078142
637
Bq nuclear interaction energy = 0.00000000000000
638
d= 0,ls=0.5,diis 57 -68.4360362674 -1.44D-03 1.90D-03 3.86D-01 8.8
639
Nuclear repulsion energy = 28.5227754078142
640
Bq nuclear interaction energy = 0.00000000000000
641
d= 0,ls=0.5,diis 58 -68.4384580009 -2.42D-03 1.43D-03 3.76D-01 8.9
642
Nuclear repulsion energy = 28.5227754078142
643
Bq nuclear interaction energy = 0.00000000000000
644
d= 0,ls=0.5,diis 59 -68.4400058735 -1.55D-03 5.02D-03 3.72D-01 9.1
645
Nuclear repulsion energy = 28.5227754078142
646
Bq nuclear interaction energy = 0.00000000000000
647
d= 0,ls=0.5,diis 60 -68.4704849603 -3.05D-02 2.59D-03 3.99D-02 9.2
648
Nuclear repulsion energy = 28.5227754078142
649
Bq nuclear interaction energy = 0.00000000000000
650
d= 0,ls=0.5,diis 61 -68.4751796977 -4.69D-03 1.36D-03 3.80D-03 9.4
651
Nuclear repulsion energy = 28.5227754078142
652
Bq nuclear interaction energy = 0.00000000000000
653
d= 0,ls=0.5,diis 62 -68.4760198864 -8.40D-04 8.67D-04 7.98D-04 9.5
654
Nuclear repulsion energy = 28.5227754078142
655
Bq nuclear interaction energy = 0.00000000000000
656
d= 0,ls=0.5,diis 63 -68.4763084900 -2.89D-04 5.87D-04 2.92D-04 9.7
657
Nuclear repulsion energy = 28.5227754078142
658
Bq nuclear interaction energy = 0.00000000000000
659
d= 0,ls=0.5,diis 64 -68.4764294156 -1.21D-04 4.04D-04 1.48D-04 9.8
660
Nuclear repulsion energy = 28.5227754078142
661
Bq nuclear interaction energy = 0.00000000000000
662
d= 0,ls=0.5,diis 65 -68.4764868967 -5.75D-05 2.89D-04 7.88D-05 10.0
663
Nuclear repulsion energy = 28.5227754078142
664
Bq nuclear interaction energy = 0.00000000000000
665
d= 0,ls=0.5,diis 66 -68.4765161700 -2.93D-05 2.11D-04 4.09D-05 10.1
666
Nuclear repulsion energy = 28.5227754078142
667
Bq nuclear interaction energy = 0.00000000000000
668
d= 0,ls=0.5,diis 67 -68.4765311740 -1.50D-05 1.50D-04 2.15D-05 10.3
669
Nuclear repulsion energy = 28.5227754078142
670
Bq nuclear interaction energy = 0.00000000000000
671
d= 0,ls=0.5,diis 68 -68.4765387224 -7.55D-06 1.04D-04 1.09D-05 10.4
672
Nuclear repulsion energy = 28.5227754078142
673
Bq nuclear interaction energy = 0.00000000000000
674
d= 0,ls=0.5,diis 69 -68.4765423891 -3.67D-06 7.31D-05 5.46D-06 10.6
675
Nuclear repulsion energy = 28.5227754078142
676
Bq nuclear interaction energy = 0.00000000000000
677
d= 0,ls=0.5,diis 70 -68.4765442144 -1.83D-06 5.14D-05 2.70D-06 10.7
678
Nuclear repulsion energy = 28.5227754078142
679
Bq nuclear interaction energy = 0.00000000000000
680
d= 0,ls=0.5,diis 71 -68.4765451193 -9.05D-07 3.64D-05 1.33D-06 10.9
681
Nuclear repulsion energy = 28.5227754078142
682
Bq nuclear interaction energy = 0.00000000000000
683
d= 0,ls=0.5,diis 72 -68.4765455693 -4.50D-07 2.57D-05 6.67D-07 11.0
684
Nuclear repulsion energy = 28.5227754078142
685
Bq nuclear interaction energy = 0.00000000000000
686
d= 0,ls=0.5,diis 73 -68.4765457938 -2.24D-07 1.83D-05 3.36D-07 11.2
687
Nuclear repulsion energy = 28.5227754078142
688
Bq nuclear interaction energy = 0.00000000000000
689
d= 0,ls=0.5,diis 74 -68.4765459068 -1.13D-07 1.29D-05 1.69D-07 11.3
690
Nuclear repulsion energy = 28.5227754078142
691
Bq nuclear interaction energy = 0.00000000000000
692
d= 0,ls=0.5,diis 75 -68.4765459634 -5.67D-08 9.15D-06 8.46D-08 11.5
693
693
Nuclear repulsion energy = 28.5227754078142
694
694
Bq nuclear interaction energy = 0.00000000000000
697
697
Total DFT energy = -68.476545991743
698
One electron energy = -154.121292681644
699
Coulomb energy = 68.268237178210
700
Exchange-Corr. energy = -11.146265896123
698
One electron energy = -154.121292666515
699
Coulomb energy = 68.268237162646
700
Exchange-Corr. energy = -11.146265895688
701
701
Nuclear repulsion energy = 28.522775407814
703
703
Numeric. integr. density = 16.000002462726
705
Total iterative time = 11.4s
705
Total iterative time = 11.6s