407
412
convergence iter energy DeltaE RMS-Dens Diis-err time
408
413
---------------- ----- ----------------- --------- --------- --------- ------
409
d= 0,ls=0.0,diis 1 -7171.6522223900 -7.19D+03 1.64D-02 2.84D+01 42.6
414
d= 0,ls=0.0,diis 1 -7171.6522222584 -7.19D+03 1.64D-02 2.84D+01 23.3
410
415
1.64D-02 2.84D+01
411
WARNING: error on integrated density = 0.20D-06
412
greater than required accuracy of 0.10D-19
413
d= 0,ls=0.0,diis 2 -7171.7189984496 -6.68D-02 6.78D-03 2.39D-02 46.8
416
Grid integrated density: 54.000010621818
417
Requested integration accuracy: 0.10E-19
418
d= 0,ls=0.0,diis 2 -7171.7187869766 -6.66D-02 6.78D-03 2.39D-02 27.5
414
419
6.78D-03 2.39D-02
415
WARNING: error on integrated density = 0.20D-06
416
greater than required accuracy of 0.10D-19
417
d= 0,ls=0.0,diis 3 -7171.7214271051 -2.43D-03 3.06D-03 1.70D-02 51.0
419
WARNING: error on integrated density = 0.20D-06
420
greater than required accuracy of 0.10D-19
421
d= 0,ls=0.0,diis 4 -7171.7290694391 -7.64D-03 6.25D-04 2.77D-04 55.1
423
WARNING: error on integrated density = 0.20D-06
424
greater than required accuracy of 0.10D-19
425
d= 0,ls=0.0,diis 5 -7171.7291799407 -1.11D-04 7.99D-05 4.52D-06 59.2
427
WARNING: error on integrated density = 0.43D-07
428
greater than required accuracy of 0.10D-19
429
d= 0,ls=0.0,diis 6 -7171.7291794789 4.62D-07 5.06D-06 3.73D-08 63.6
431
WARNING: error on integrated density = 0.43D-07
432
greater than required accuracy of 0.10D-19
435
Total DFT energy = -7171.729179504051
436
One electron energy = -9799.267364615767
437
Coulomb energy = 2787.350227629421
438
Exchange-Corr. energy = -176.962193240428
420
Grid integrated density: 54.000010768713
421
Requested integration accuracy: 0.10E-19
422
d= 0,ls=0.0,diis 3 -7171.7212130775 -2.43D-03 3.07D-03 1.70D-02 31.7
424
Grid integrated density: 54.000010699626
425
Requested integration accuracy: 0.10E-19
426
d= 0,ls=0.0,diis 4 -7171.7288893815 -7.68D-03 6.26D-04 2.77D-04 35.9
428
Grid integrated density: 54.000010690988
429
Requested integration accuracy: 0.10E-19
430
d= 0,ls=0.0,diis 5 -7171.7289997542 -1.10D-04 7.98D-05 4.51D-06 40.1
432
Grid integrated density: 54.000002343182
433
Requested integration accuracy: 0.10E-19
434
d= 0,ls=0.0,diis 6 -7171.7289993744 3.80D-07 4.65D-06 3.22D-08 44.7
436
Grid integrated density: 54.000002343176
437
Requested integration accuracy: 0.10E-19
440
Total DFT energy = -7171.728999394280
441
One electron energy = -9799.270719593724
442
Coulomb energy = 2787.353740607055
443
Exchange-Corr. energy = -176.962171130334
439
444
Nuclear repulsion energy = 17.150150722723
441
Scaling correction = 91.834268618723
443
Numeric. integr. density = 54.000002347264
445
Total iterative time = 30.4s
446
Scaling correction = 91.834248286297
448
Numeric. integr. density = 54.000002343176
450
Total iterative time = 30.7s
449
454
DFT Final Molecular Orbital Analysis
450
455
------------------------------------
452
Vector 45 Occ=1.000000D+00 E=-1.990692D+00
453
MO Center= 1.0D-14, -6.5D-15, 4.9D-12, r^2= 4.5D-11
454
Bfn. Coefficient Function Bfn. Coefficient Function
455
---- ------------------- ------------ ---- ------------------- ------------
456
71 -0.759132 0.000000 2 I d 2 67 0.000000 0.759132 2 I d -2
457
66 0.293689 0.000000 2 I d 2 62 0.000000 -0.293689 2 I d -2
459
Vector 46 Occ=1.000000D+00 E=-1.990692D+00
460
MO Center= 1.4D-09, 2.1D-09, 1.5D-02, r^2= 1.4D-01
461
Bfn. Coefficient Function Bfn. Coefficient Function
462
---- ------------------- ------------ ---- ------------------- ------------
463
33 0.325370 -0.685868 2 I d 2 29 0.685868 0.325370 2 I d -2
464
28 -0.125877 0.265345 2 I d 2 24 -0.265345 -0.125877 2 I d -2
466
Vector 47 Occ=1.000000D+00 E=-6.999892D-01
467
MO Center= 6.1D-04, 7.6D-04, -2.6D-02, r^2= 1.4D-01
468
Bfn. Coefficient Function Bfn. Coefficient Function
469
---- ------------------- ------------ ---- ------------------- ------------
470
45 0.397588 0.498164 2 I s 44 0.287365 0.360058 2 I s
471
7 0.234251 0.273324 2 I s 46 -0.178761 -0.223981 2 I s
472
6 0.169309 0.197550 2 I s 43 -0.130908 -0.164023 2 I s
473
8 -0.105322 -0.122890 2 I s
475
Vector 48 Occ=1.000000D+00 E=-6.999892D-01
476
MO Center= -1.5D-03, -4.1D-05, -2.0D-01, r^2= 1.0D+00
477
Bfn. Coefficient Function Bfn. Coefficient Function
478
---- ------------------- ------------ ---- ------------------- ------------
479
7 -0.637356 0.004577 2 I s 6 -0.460662 0.003308 2 I s
480
45 0.359832 0.010007 2 I s 8 0.286563 -0.002058 2 I s
481
44 0.260076 0.007233 2 I s 5 0.209853 -0.001507 2 I s
482
46 -0.161785 -0.004499 2 I s
484
Vector 49 Occ=1.000000D+00 E=-4.157386D-01
485
MO Center= -9.8D-04, 1.6D-04, -1.1D-03, r^2= 1.0D-02
486
Bfn. Coefficient Function Bfn. Coefficient Function
487
---- ------------------- ------------ ---- ------------------- ------------
488
58 0.669730 -0.106670 2 I pz 55 -0.385422 0.061388 2 I pz
489
39 -0.295156 0.047011 1 H s 45 -0.252806 0.040265 2 I s
490
40 -0.219395 0.034944 1 H s 46 0.180459 -0.028742 2 I s
491
44 -0.171111 0.027253 2 I s 52 0.168809 -0.026887 2 I pz
493
Vector 50 Occ=1.000000D+00 E=-4.157386D-01
494
MO Center= 7.2D-04, 2.2D-04, -1.9D-01, r^2= 1.1D+00
495
Bfn. Coefficient Function Bfn. Coefficient Function
496
---- ------------------- ------------ ---- ------------------- ------------
497
20 0.488508 0.470401 2 I pz 17 -0.281131 -0.270710 2 I pz
498
1 -0.215290 -0.207310 1 H s 7 -0.184399 -0.177564 2 I s
499
2 -0.160029 -0.154098 1 H s 8 0.131629 0.126750 2 I s
500
6 -0.124810 -0.120184 2 I s 14 0.123131 0.118567 2 I pz
502
Vector 51 Occ=1.000000D+00 E=-2.894751D-01
503
MO Center= 3.4D-04, -4.2D-04, 2.4D-03, r^2= 9.6D-01
504
Bfn. Coefficient Function Bfn. Coefficient Function
505
---- ------------------- ------------ ---- ------------------- ------------
506
19 -0.517177 -0.419852 2 I py 18 0.419853 -0.517176 2 I px
507
16 0.278473 0.226069 2 I py 15 -0.226069 0.278473 2 I px
508
22 -0.119914 -0.097348 2 I py 21 0.097348 -0.119913 2 I px
509
13 -0.119437 -0.096961 2 I py 12 0.096961 -0.119437 2 I px
511
Vector 52 Occ=1.000000D+00 E=-2.894751D-01
512
MO Center= -3.7D-04, 1.9D-04, -4.4D-03, r^2= 1.3D-02
513
Bfn. Coefficient Function Bfn. Coefficient Function
514
---- ------------------- ------------ ---- ------------------- ------------
515
57 0.468222 -0.473832 2 I py 56 -0.473832 -0.468221 2 I px
516
54 -0.252113 0.255134 2 I py 53 0.255134 0.252113 2 I px
517
60 0.108563 -0.109864 2 I py 59 -0.109864 -0.108563 2 I px
518
51 0.108131 -0.109427 2 I py 50 -0.109427 -0.108131 2 I px
520
Vector 53 Occ=1.000000D+00 E=-2.742510D-01
521
MO Center= 1.9D-06, -3.4D-07, 1.9D-03, r^2= 1.0D+00
522
Bfn. Coefficient Function Bfn. Coefficient Function
523
---- ------------------- ------------ ---- ------------------- ------------
524
18 -0.643821 -0.000001 2 I px 19 0.000000 -0.643821 2 I py
525
15 0.359734 0.000001 2 I px 16 0.000000 0.359734 2 I py
526
22 0.000000 -0.182746 2 I py 21 -0.182746 0.000000 2 I px
527
12 -0.158699 0.000000 2 I px 13 0.000000 -0.158699 2 I py
529
Vector 54 Occ=1.000000D+00 E=-2.742510D-01
530
MO Center= -2.0D-06, 3.8D-07, 3.8D-07, r^2= 2.0D-04
531
Bfn. Coefficient Function Bfn. Coefficient Function
532
---- ------------------- ------------ ---- ------------------- ------------
533
56 0.632610 -0.119626 2 I px 57 -0.119626 -0.632610 2 I py
534
53 -0.353470 0.066841 2 I px 54 0.066841 0.353470 2 I py
535
60 -0.033955 -0.179564 2 I py 59 0.179564 -0.033956 2 I px
536
50 0.155936 -0.029487 2 I px 51 -0.029487 -0.155936 2 I py
538
Vector 55 Occ=0.000000D+00 E=-3.539507D-02
539
MO Center= -5.2D-04, -3.1D-04, -3.2D-02, r^2= 2.4D-01
540
Bfn. Coefficient Function Bfn. Coefficient Function
541
---- ------------------- ------------ ---- ------------------- ------------
542
40 0.867500 0.515544 1 H s 58 0.610150 0.362604 2 I pz
543
61 0.461680 0.274370 2 I pz 46 -0.323286 -0.192124 2 I s
544
55 -0.284786 -0.169245 2 I pz 2 0.283374 0.168355 1 H s
545
39 0.232746 0.138318 1 H s 45 0.217333 0.129158 2 I s
546
20 0.199309 0.118411 2 I pz 23 0.150811 0.089598 2 I pz
548
Vector 56 Occ=0.000000D+00 E=-3.539507D-02
549
MO Center= 3.7D-04, 3.5D-04, -2.2D-01, r^2= 1.6D+00
550
Bfn. Coefficient Function Bfn. Coefficient Function
551
---- ------------------- ------------ ---- ------------------- ------------
552
2 0.737448 0.688848 1 H s 20 0.518679 0.484497 2 I pz
553
23 0.392467 0.366602 2 I pz 8 -0.274820 -0.256709 2 I s
554
17 -0.242093 -0.226138 2 I pz 40 -0.240844 -0.225031 1 H s
555
1 0.197854 0.184814 1 H s 7 0.184751 0.172576 2 I s
556
58 -0.169396 -0.158274 2 I pz 61 -0.128176 -0.119760 2 I pz
558
Vector 57 Occ=0.000000D+00 E= 1.494561D-01
559
MO Center= -2.1D-04, 9.3D-05, 9.6D-04, r^2= 1.9D-01
560
Bfn. Coefficient Function Bfn. Coefficient Function
561
---- ------------------- ------------ ---- ------------------- ------------
562
61 1.270238 -0.563056 2 I pz 58 -0.989458 0.438595 2 I pz
563
55 0.365445 -0.161990 2 I pz 22 0.096255 0.217148 2 I py
564
21 -0.217148 0.096255 2 I px 46 -0.214262 0.094975 2 I s
565
19 -0.078408 -0.176886 2 I py 18 0.176886 -0.078408 2 I px
566
40 0.167812 -0.074386 1 H s 52 -0.150497 0.066710 2 I pz
568
Vector 58 Occ=0.000000D+00 E= 1.494561D-01
569
MO Center= 2.4D-04, -1.6D-04, 9.5D-02, r^2= 2.8D+00
570
Bfn. Coefficient Function Bfn. Coefficient Function
571
---- ------------------- ------------ ---- ------------------- ------------
572
23 0.983817 0.981143 2 I pz 20 -0.766349 -0.764265 2 I pz
573
17 0.283042 0.282273 2 I pz 60 -0.167727 0.168184 2 I py
574
59 0.168184 0.167727 2 I px 8 -0.165949 -0.165498 2 I s
575
57 0.136628 -0.137000 2 I py 56 -0.137000 -0.136628 2 I px
576
2 0.129973 0.129620 1 H s 14 -0.116562 -0.116245 2 I pz
578
Vector 59 Occ=0.000000D+00 E= 1.778626D-01
579
MO Center= 1.0D-03, -9.9D-04, 1.3D-02, r^2= 2.7D+00
580
Bfn. Coefficient Function Bfn. Coefficient Function
581
---- ------------------- ------------ ---- ------------------- ------------
582
22 -0.629650 -0.661405 2 I py 21 0.661405 -0.629648 2 I px
583
19 0.560470 0.588737 2 I py 18 -0.588737 0.560469 2 I px
584
61 0.241961 -0.230344 2 I pz 58 -0.220080 0.209513 2 I pz
585
16 -0.207812 -0.218292 2 I py 15 0.218292 -0.207811 2 I px
587
Vector 60 Occ=0.000000D+00 E= 1.778626D-01
588
MO Center= -9.3D-04, -1.6D-03, -1.8D-03, r^2= 1.8D-01
589
Bfn. Coefficient Function Bfn. Coefficient Function
590
---- ------------------- ------------ ---- ------------------- ------------
591
60 0.657013 -0.634232 2 I py 59 -0.634232 -0.657011 2 I px
592
57 -0.584827 0.564549 2 I py 56 0.564549 0.584825 2 I px
593
23 0.232020 0.240354 2 I pz 20 -0.211038 -0.218618 2 I pz
594
54 0.216843 -0.209324 2 I py 53 -0.209324 -0.216842 2 I px
596
Vector 61 Occ=0.000000D+00 E= 1.863854D-01
597
MO Center= -9.1D-07, 1.3D-06, 9.1D-06, r^2= 1.7D-03
598
Bfn. Coefficient Function Bfn. Coefficient Function
599
---- ------------------- ------------ ---- ------------------- ------------
600
59 0.548347 -0.765116 2 I px 60 -0.765114 -0.548347 2 I py
601
56 -0.499374 0.696784 2 I px 57 0.696782 0.499375 2 I py
602
53 0.190052 -0.265183 2 I px 54 -0.265182 -0.190052 2 I py
604
Vector 62 Occ=0.000000D+00 E= 1.863854D-01
605
MO Center= 1.1D-06, -1.3D-06, 1.5D-02, r^2= 2.8D+00
606
Bfn. Coefficient Function Bfn. Coefficient Function
607
---- ------------------- ------------ ---- ------------------- ------------
608
21 0.941322 0.000001 2 I px 22 0.000001 0.941321 2 I py
609
18 -0.857253 -0.000001 2 I px 19 -0.000001 -0.857252 2 I py
610
15 0.326254 0.000000 2 I px 16 0.000000 0.326254 2 I py
612
Vector 63 Occ=0.000000D+00 E= 2.667637D-01
613
MO Center= 4.5D-04, -8.3D-05, 2.9D-04, r^2= 7.8D-03
614
Bfn. Coefficient Function Bfn. Coefficient Function
615
---- ------------------- ------------ ---- ------------------- ------------
616
45 1.732256 -0.321818 2 I s 46 1.714856 -0.318585 2 I s
617
74 -0.470602 0.087428 2 I d 0 43 -0.263520 0.048957 2 I s
618
40 0.236022 -0.043848 1 H s 61 0.220618 -0.040986 2 I pz
619
58 -0.161795 0.030058 2 I pz 69 -0.156823 0.029134 2 I d 0
621
Vector 64 Occ=0.000000D+00 E= 2.667637D-01
622
MO Center= -2.5D-04, -2.0D-04, 7.0D-02, r^2= 1.6D+00
623
Bfn. Coefficient Function Bfn. Coefficient Function
624
---- ------------------- ------------ ---- ------------------- ------------
625
7 1.258440 1.233128 2 I s 8 1.245800 1.220742 2 I s
626
36 -0.341880 -0.335004 2 I d 0 5 -0.191441 -0.187590 2 I s
627
2 0.171464 0.168015 1 H s 23 0.160273 0.157050 2 I pz
628
20 -0.117540 -0.115176 2 I pz 31 -0.113928 -0.111636 2 I d 0
630
Vector 65 Occ=0.000000D+00 E= 2.902866D-01
631
MO Center= 2.7D-05, 8.1D-05, 2.7D-02, r^2= 9.7D-01
632
Bfn. Coefficient Function Bfn. Coefficient Function
633
---- ------------------- ------------ ---- ------------------- ------------
634
37 -0.223902 -0.678939 2 I d 1 35 0.678945 -0.223884 2 I d -1
635
32 -0.074474 -0.225829 2 I d 1 30 0.225831 -0.074468 2 I d -1
636
73 0.189506 -0.021495 2 I d -1 75 0.021492 0.189502 2 I d 1
638
Vector 66 Occ=0.000000D+00 E= 2.902866D-01
639
MO Center= -5.3D-04, -2.6D-04, 1.9D-03, r^2= 7.5D-02
640
Bfn. Coefficient Function Bfn. Coefficient Function
641
---- ------------------- ------------ ---- ------------------- ------------
642
75 0.562349 0.441423 2 I d 1 73 0.441408 -0.562360 2 I d -1
643
70 0.187049 0.146826 2 I d 1 68 0.146821 -0.187052 2 I d -1
644
35 -0.084653 0.170904 2 I d -1 37 0.170902 0.084649 2 I d 1
646
Vector 67 Occ=0.000000D+00 E= 2.920074D-01
647
MO Center= -6.9D-05, 1.1D-04, 2.8D-02, r^2= 1.0D+00
648
Bfn. Coefficient Function Bfn. Coefficient Function
649
---- ------------------- ------------ ---- ------------------- ------------
650
37 0.733938 -0.000009 2 I d 1 35 0.000008 -0.733937 2 I d -1
651
32 0.246097 -0.000003 2 I d 1 30 0.000003 -0.246097 2 I d -1
653
Vector 68 Occ=0.000000D+00 E= 2.920074D-01
654
MO Center= 6.9D-05, -1.1D-04, 4.5D-04, r^2= 2.0D-02
655
Bfn. Coefficient Function Bfn. Coefficient Function
656
---- ------------------- ------------ ---- ------------------- ------------
657
75 -0.401214 0.614567 2 I d 1 73 -0.614576 -0.401199 2 I d -1
658
70 -0.134531 0.206071 2 I d 1 68 -0.206074 -0.134526 2 I d -1
660
Vector 69 Occ=0.000000D+00 E= 3.171552D-01
661
MO Center= 6.9D-06, -7.3D-06, 1.5D-02, r^2= 1.0D+00
662
Bfn. Coefficient Function Bfn. Coefficient Function
663
---- ------------------- ------------ ---- ------------------- ------------
664
38 0.507157 -0.536891 2 I d 2 34 -0.536891 -0.507157 2 I d -2
665
33 0.167550 -0.177374 2 I d 2 29 -0.177374 -0.167550 2 I d -2
667
Vector 70 Occ=0.000000D+00 E= 3.171552D-01
668
MO Center= -6.9D-06, 7.3D-06, 2.0D-04, r^2= 7.6D-03
669
Bfn. Coefficient Function Bfn. Coefficient Function
670
---- ------------------- ------------ ---- ------------------- ------------
671
76 0.738553 0.000000 2 I d 2 72 0.000000 0.738552 2 I d -2
672
71 0.243997 0.000000 2 I d 2 67 0.000000 0.243997 2 I d -2
674
Vector 71 Occ=0.000000D+00 E= 3.208265D-01
675
MO Center= 4.3D-10, 2.9D-10, 1.5D-02, r^2= 1.0D+00
676
Bfn. Coefficient Function Bfn. Coefficient Function
677
---- ------------------- ------------ ---- ------------------- ------------
678
34 0.373508 -0.640227 2 I d -2 38 -0.640227 -0.373508 2 I d 2
679
29 0.125521 -0.215155 2 I d -2 33 -0.215155 -0.125521 2 I d 2
681
Vector 72 Occ=0.000000D+00 E= 3.208265D-01
682
MO Center= -1.8D-16, 1.2D-17, 8.3D-15, r^2= 5.7D-13
683
Bfn. Coefficient Function Bfn. Coefficient Function
684
---- ------------------- ------------ ---- ------------------- ------------
685
72 0.000000 -0.741214 2 I d -2 76 0.741214 0.000000 2 I d 2
686
67 0.000000 -0.249093 2 I d -2 71 0.249093 0.000000 2 I d 2
688
Vector 73 Occ=0.000000D+00 E= 4.745869D-01
689
MO Center= 9.6D-05, 9.4D-05, -2.7D-02, r^2= 3.1D-01
690
Bfn. Coefficient Function Bfn. Coefficient Function
691
---- ------------------- ------------ ---- ------------------- ------------
692
46 1.622579 1.581463 2 I s 40 -1.381964 -1.346945 1 H s
693
45 0.950530 0.926444 2 I s 74 0.781889 0.762076 2 I d 0
694
61 -0.763709 -0.744356 2 I pz 8 -0.640703 -0.047253 2 I s
695
2 0.545693 0.040246 1 H s 7 -0.375333 -0.027682 2 I s
696
36 -0.308742 -0.022770 2 I d 0 23 0.301564 0.022241 2 I pz
698
Vector 74 Occ=0.000000D+00 E= 4.745869D-01
699
MO Center= -1.1D-05, -9.7D-05, -1.8D-01, r^2= 2.0D+00
700
Bfn. Coefficient Function Bfn. Coefficient Function
701
---- ------------------- ------------ ---- ------------------- ------------
702
8 1.650840 1.551938 2 I s 2 -1.406035 -1.321799 1 H s
703
7 0.967086 0.909148 2 I s 36 0.795508 0.747849 2 I d 0
704
23 -0.777011 -0.730460 2 I pz 46 0.075199 0.638027 2 I s
705
40 -0.064048 -0.543413 1 H s 45 0.044053 0.373766 2 I s
706
74 0.036237 0.307453 2 I d 0 61 -0.035394 -0.300304 2 I pz
708
Vector 75 Occ=0.000000D+00 E= 8.168505D-01
709
MO Center= 5.1D-05, -1.5D-05, -1.5D-01, r^2= 4.2D-01
710
Bfn. Coefficient Function Bfn. Coefficient Function
711
---- ------------------- ------------ ---- ------------------- ------------
712
39 -1.125490 0.322370 1 H s 40 1.119778 -0.320734 1 H s
713
1 -0.484867 -0.581046 1 H s 2 0.482406 0.578097 1 H s
714
74 0.381650 -0.109315 2 I d 0 46 -0.376301 0.107783 2 I s
715
61 0.316801 -0.090740 2 I pz 36 0.164417 0.197031 2 I d 0
716
8 -0.162112 -0.194269 2 I s 23 0.136480 0.163552 2 I pz
457
Vector 45 Occ=1.000000D+00 E=-1.990644D+00
458
MO Center= 2.4D-09, 2.5D-09, 1.5D-02, r^2= 1.4D-01
459
Bfn. Coefficient Function Bfn. Coefficient Function
460
---- ------------------- ------------ ---- ------------------- ------------
461
33 0.364704 0.665788 2 I d 2 29 -0.665764 0.364690 2 I d -2
462
28 -0.141095 -0.257577 2 I d 2 24 0.257567 -0.141089 2 I d -2
464
Vector 46 Occ=1.000000D+00 E=-1.990644D+00
465
MO Center= 2.1D-10, -3.9D-10, 3.7D-07, r^2= 3.4D-06
466
Bfn. Coefficient Function Bfn. Coefficient Function
467
---- ------------------- ------------ ---- ------------------- ------------
468
71 -0.759133 0.000000 2 I d 2 67 0.000000 0.759105 2 I d -2
469
66 0.293689 0.000000 2 I d 2 62 0.000000 -0.293678 2 I d -2
471
Vector 47 Occ=1.000000D+00 E=-6.999923D-01
472
MO Center= 2.7D-07, 1.3D-09, -9.8D-04, r^2= 5.3D-03
473
Bfn. Coefficient Function Bfn. Coefficient Function
474
---- ------------------- ------------ ---- ------------------- ------------
475
7 -0.045154 0.730537 2 I s 6 -0.032637 0.528026 2 I s
476
8 0.020303 -0.328474 2 I s 5 0.014868 -0.240538 2 I s
478
Vector 48 Occ=1.000000D+00 E=-6.999923D-01
479
MO Center= -2.5D-07, -3.1D-11, -6.3D-07, r^2= 9.6D-06
480
Bfn. Coefficient Function Bfn. Coefficient Function
481
---- ------------------- ------------ ---- ------------------- ------------
482
45 0.731931 0.000077 2 I s 44 0.529034 0.000056 2 I s
483
46 -0.329101 -0.000035 2 I s 43 -0.240997 -0.000025 2 I s
485
Vector 49 Occ=1.000000D+00 E=-4.157121D-01
486
MO Center= -1.0D-05, -3.8D-07, -9.0D-02, r^2= 5.3D-01
487
Bfn. Coefficient Function Bfn. Coefficient Function
488
---- ------------------- ------------ ---- ------------------- ------------
489
20 0.333782 0.591072 2 I pz 17 -0.192151 -0.340267 2 I pz
490
1 -0.147338 -0.260912 1 H s 7 -0.126219 -0.223513 2 I s
491
2 -0.109634 -0.194143 1 H s 8 0.090115 0.159579 2 I s
492
6 -0.085425 -0.151274 2 I s 14 0.084170 0.149051 2 I pz
494
Vector 50 Occ=1.000000D+00 E=-4.157121D-01
495
MO Center= 1.1D-05, 2.6D-10, -6.0D-06, r^2= 3.2D-03
496
Bfn. Coefficient Function Bfn. Coefficient Function
497
---- ------------------- ------------ ---- ------------------- ------------
498
58 0.678805 -0.000004 2 I pz 55 -0.390773 0.000002 2 I pz
499
39 -0.299639 0.000002 1 H s 45 -0.256689 0.000001 2 I s
500
40 -0.222960 0.000001 1 H s 46 0.183266 -0.000001 2 I s
501
44 -0.173728 0.000001 2 I s 52 0.171175 -0.000001 2 I pz
503
Vector 51 Occ=1.000000D+00 E=-2.893819D-01
504
MO Center= -2.1D-05, 1.3D-06, 2.4D-03, r^2= 9.6D-01
505
Bfn. Coefficient Function Bfn. Coefficient Function
506
---- ------------------- ------------ ---- ------------------- ------------
507
19 0.000000 -0.668279 2 I py 18 0.664923 0.000001 2 I px
508
16 0.000000 0.359904 2 I py 15 -0.358009 -0.000001 2 I px
509
22 0.000000 -0.155131 2 I py 13 0.000000 -0.154386 2 I py
510
21 0.154019 0.000000 2 I px 12 0.153549 0.000000 2 I px
512
Vector 52 Occ=1.000000D+00 E=-2.893819D-01
513
MO Center= 1.7D-05, -1.1D-06, -1.2D-05, r^2= 4.5D-04
514
Bfn. Coefficient Function Bfn. Coefficient Function
515
---- ------------------- ------------ ---- ------------------- ------------
516
57 0.667638 -0.029262 2 I py 56 -0.029116 -0.664286 2 I px
517
54 -0.359559 0.015759 2 I py 53 0.015677 0.357666 2 I px
518
60 0.154982 -0.006793 2 I py 51 0.154238 -0.006760 2 I py
519
59 -0.006744 -0.153872 2 I px 50 -0.006724 -0.153402 2 I px
521
Vector 53 Occ=1.000000D+00 E=-2.742347D-01
522
MO Center= 4.4D-06, 5.7D-08, -3.3D-05, r^2= 1.1D-04
523
Bfn. Coefficient Function Bfn. Coefficient Function
524
---- ------------------- ------------ ---- ------------------- ------------
525
56 0.386740 0.517267 2 I px 57 0.514028 -0.384317 2 I py
526
53 -0.216093 -0.289026 2 I px 54 -0.287213 0.214737 2 I py
527
59 0.109794 0.146850 2 I px 60 0.145914 -0.109094 2 I py
528
50 0.095331 0.127506 2 I px 51 0.126706 -0.094732 2 I py
530
Vector 54 Occ=1.000000D+00 E=-2.742347D-01
531
MO Center= -4.8D-06, -2.5D-07, 1.9D-03, r^2= 1.0D+00
532
Bfn. Coefficient Function Bfn. Coefficient Function
533
---- ------------------- ------------ ---- ------------------- ------------
534
18 -0.645859 0.000000 2 I px 19 -0.000001 -0.641813 2 I py
535
15 0.360877 0.000000 2 I px 16 0.000001 0.358613 2 I py
536
21 -0.183357 0.000000 2 I px 22 0.000000 -0.182188 2 I py
537
12 -0.159204 0.000000 2 I px 13 0.000000 -0.158204 2 I py
539
Vector 55 Occ=0.000000D+00 E=-3.550504D-02
540
MO Center= -4.6D-08, 4.6D-08, -6.9D-03, r^2= 5.1D-02
541
Bfn. Coefficient Function Bfn. Coefficient Function
542
---- ------------------- ------------ ---- ------------------- ------------
543
2 0.130518 -1.053682 1 H s 20 0.091875 -0.741714 2 I pz
544
23 0.069390 -0.560189 2 I pz 8 -0.048649 0.392744 2 I s
545
17 -0.042870 0.346094 2 I pz 1 0.035031 -0.282804 1 H s
546
7 0.032696 -0.263955 2 I s 6 0.018807 -0.151831 2 I s
548
Vector 56 Occ=0.000000D+00 E=-3.550504D-02
549
MO Center= 1.4D-07, 3.2D-11, -4.3D-05, r^2= 3.2D-03
550
Bfn. Coefficient Function Bfn. Coefficient Function
551
---- ------------------- ------------ ---- ------------------- ------------
552
40 -1.061735 -0.000052 1 H s 58 -0.747383 -0.000036 2 I pz
553
61 -0.564470 -0.000027 2 I pz 46 0.395745 0.000019 2 I s
554
55 0.348739 0.000017 2 I pz 39 -0.284965 -0.000014 1 H s
555
45 -0.265972 -0.000013 2 I s 44 -0.152992 -0.000007 2 I s
557
Vector 57 Occ=0.000000D+00 E= 1.495155D-01
558
MO Center= -8.7D-05, -9.4D-10, 7.8D-04, r^2= 1.6D-01
559
Bfn. Coefficient Function Bfn. Coefficient Function
560
---- ------------------- ------------ ---- ------------------- ------------
561
61 1.391969 -0.000012 2 I pz 58 -1.084897 0.000009 2 I pz
562
55 0.400801 -0.000003 2 I pz 22 0.000002 0.237393 2 I py
563
46 -0.234943 0.000002 2 I s 21 -0.223852 0.000002 2 I px
564
19 -0.000002 -0.193405 2 I py 18 0.185186 -0.000002 2 I px
565
40 0.183485 -0.000002 1 H s 52 -0.165080 0.000001 2 I pz
567
Vector 58 Occ=0.000000D+00 E= 1.495155D-01
568
MO Center= 8.7D-05, 7.2D-07, 1.9D-01, r^2= 5.4D+00
569
Bfn. Coefficient Function Bfn. Coefficient Function
570
---- ------------------- ------------ ---- ------------------- ------------
571
23 1.372797 0.230231 2 I pz 20 -1.069954 -0.179441 2 I pz
572
17 0.395281 0.066292 2 I pz 60 -0.039265 0.234123 2 I py
573
8 -0.231707 -0.038859 2 I s 59 0.220769 0.037025 2 I px
574
57 0.031989 -0.190741 2 I py 56 -0.182635 -0.030630 2 I px
575
2 0.180958 0.030348 1 H s 14 -0.162807 -0.027304 2 I pz
577
Vector 59 Occ=0.000000D+00 E= 1.777349D-01
578
MO Center= -1.2D-04, 3.9D-07, -9.0D-04, r^2= 8.3D-02
579
Bfn. Coefficient Function Bfn. Coefficient Function
580
---- ------------------- ------------ ---- ------------------- ------------
581
59 0.467449 0.798881 2 I px 60 -0.784749 0.459178 2 I py
582
56 -0.415539 -0.710165 2 I px 57 0.698267 -0.408575 2 I py
583
23 -0.164614 -0.281329 2 I pz 53 0.153974 0.263145 2 I px
584
54 -0.258792 0.151426 2 I py 20 0.149041 0.254716 2 I pz
586
Vector 60 Occ=0.000000D+00 E= 1.777349D-01
587
MO Center= 1.2D-04, -2.6D-07, 1.4D-02, r^2= 2.8D+00
588
Bfn. Coefficient Function Bfn. Coefficient Function
589
---- ------------------- ------------ ---- ------------------- ------------
590
21 -0.925591 -0.000002 2 I px 22 0.000000 0.909217 2 I py
591
18 0.822804 0.000001 2 I px 19 0.000000 -0.809018 2 I py
592
61 -0.325950 0.000000 2 I pz 15 -0.304883 -0.000001 2 I px
593
16 0.000000 0.299838 2 I py 58 0.295116 0.000000 2 I pz
595
Vector 61 Occ=0.000000D+00 E= 1.864058D-01
596
MO Center= 2.3D-05, -3.1D-07, 5.8D-06, r^2= 2.3D-03
597
Bfn. Coefficient Function Bfn. Coefficient Function
598
---- ------------------- ------------ ---- ------------------- ------------
599
60 0.730829 0.602920 2 I py 59 -0.594969 0.721194 2 I px
600
57 -0.665593 -0.549102 2 I py 56 0.541857 -0.656814 2 I px
601
54 0.253322 0.208986 2 I py 53 -0.206221 0.249972 2 I px
603
Vector 62 Occ=0.000000D+00 E= 1.864058D-01
604
MO Center= -2.3D-05, 3.1D-07, 1.5D-02, r^2= 2.8D+00
605
Bfn. Coefficient Function Bfn. Coefficient Function
606
---- ------------------- ------------ ---- ------------------- ------------
607
22 0.000000 0.947430 2 I py 21 0.934938 0.000001 2 I px
608
19 0.000000 -0.862859 2 I py 18 -0.851478 -0.000001 2 I px
609
16 0.000000 0.328400 2 I py 15 0.324057 0.000001 2 I px
611
Vector 63 Occ=0.000000D+00 E= 2.667930D-01
612
MO Center= 1.2D-06, -1.2D-06, 7.3D-02, r^2= 1.6D+00
613
Bfn. Coefficient Function Bfn. Coefficient Function
614
---- ------------------- ------------ ---- ------------------- ------------
615
7 -1.288139 1.204772 2 I s 8 -1.275219 1.192688 2 I s
616
36 0.349846 -0.327204 2 I d 0 5 0.195958 -0.183276 2 I s
617
2 -0.175500 0.164142 1 H s 23 -0.164022 0.153407 2 I pz
618
20 0.120299 -0.112513 2 I pz 31 0.116608 -0.109061 2 I d 0
620
Vector 64 Occ=0.000000D+00 E= 2.667930D-01
621
MO Center= -2.3D-06, -1.6D-11, 7.6D-05, r^2= 2.3D-03
622
Bfn. Coefficient Function Bfn. Coefficient Function
623
---- ------------------- ------------ ---- ------------------- ------------
624
45 -1.763740 0.000006 2 I s 46 -1.746049 0.000006 2 I s
625
74 0.479014 -0.000002 2 I d 0 43 0.268308 -0.000001 2 I s
626
40 -0.240298 0.000001 1 H s 61 -0.224582 0.000001 2 I pz
627
58 0.164715 -0.000001 2 I pz 69 0.159662 -0.000001 2 I d 0
629
Vector 65 Occ=0.000000D+00 E= 2.902790D-01
630
MO Center= 2.0D-06, 4.1D-07, 2.7D-06, r^2= 3.4D-04
631
Bfn. Coefficient Function Bfn. Coefficient Function
632
---- ------------------- ------------ ---- ------------------- ------------
633
73 0.726669 -0.144494 2 I d -1 75 0.144176 0.725161 2 I d 1
634
68 0.241703 -0.048061 2 I d -1 70 0.047954 0.241194 2 I d 1
636
Vector 66 Occ=0.000000D+00 E= 2.902790D-01
637
MO Center= -2.4D-06, -3.4D-07, 2.9D-02, r^2= 1.0D+00
638
Bfn. Coefficient Function Bfn. Coefficient Function
639
---- ------------------- ------------ ---- ------------------- ------------
640
35 0.000091 0.740896 2 I d -1 37 0.739355 -0.000109 2 I d 1
641
30 0.000030 0.246435 2 I d -1 32 0.245915 -0.000036 2 I d 1
643
Vector 67 Occ=0.000000D+00 E= 2.920455D-01
644
MO Center= -9.4D-06, 2.8D-06, 2.9D-02, r^2= 1.0D+00
645
Bfn. Coefficient Function Bfn. Coefficient Function
646
---- ------------------- ------------ ---- ------------------- ------------
647
37 0.739709 -0.000010 2 I d 1 35 0.000008 -0.737734 2 I d -1
648
32 0.248046 -0.000003 2 I d 1 30 0.000003 -0.247400 2 I d -1
650
Vector 68 Occ=0.000000D+00 E= 2.920455D-01
651
MO Center= 9.4D-06, -2.9D-06, 9.3D-05, r^2= 6.6D-03
652
Bfn. Coefficient Function Bfn. Coefficient Function
653
---- ------------------- ------------ ---- ------------------- ------------
654
75 -0.724463 0.149408 2 I d 1 73 -0.149026 -0.722525 2 I d -1
655
70 -0.242934 0.050101 2 I d 1 68 -0.049976 -0.242299 2 I d -1
657
Vector 69 Occ=0.000000D+00 E= 3.171501D-01
658
MO Center= 3.7D-06, 4.7D-07, 1.7D-04, r^2= 6.2D-03
659
Bfn. Coefficient Function Bfn. Coefficient Function
660
---- ------------------- ------------ ---- ------------------- ------------
661
76 -0.739030 0.000000 2 I d 2 72 0.000000 -0.739029 2 I d -2
662
71 -0.244133 0.000000 2 I d 2 67 0.000000 -0.244132 2 I d -2
664
Vector 70 Occ=0.000000D+00 E= 3.171501D-01
665
MO Center= -3.7D-06, -4.7D-07, 1.5D-02, r^2= 1.0D+00
666
Bfn. Coefficient Function Bfn. Coefficient Function
667
---- ------------------- ------------ ---- ------------------- ------------
668
38 0.733175 0.092845 2 I d 2 34 0.092845 -0.733173 2 I d -2
669
33 0.242198 0.030671 2 I d 2 29 0.030670 -0.242198 2 I d -2
671
Vector 71 Occ=0.000000D+00 E= 3.208626D-01
672
MO Center= 8.1D-08, -3.9D-08, 1.1D-06, r^2= 4.4D-05
673
Bfn. Coefficient Function Bfn. Coefficient Function
674
---- ------------------- ------------ ---- ------------------- ------------
675
72 0.000000 -0.741200 2 I d -2 76 0.741198 0.000000 2 I d 2
676
67 0.000000 -0.249089 2 I d -2 71 0.249089 0.000000 2 I d 2
678
Vector 72 Occ=0.000000D+00 E= 3.208626D-01
679
MO Center= -8.1D-08, 3.9D-08, 1.5D-02, r^2= 1.0D+00
680
Bfn. Coefficient Function Bfn. Coefficient Function
681
---- ------------------- ------------ ---- ------------------- ------------
682
34 0.318737 -0.669166 2 I d -2 38 -0.669165 -0.318736 2 I d 2
683
29 0.107115 -0.224881 2 I d -2 33 -0.224881 -0.107115 2 I d 2
685
Vector 73 Occ=0.000000D+00 E= 4.745669D-01
686
MO Center= 4.7D-07, 1.6D-06, -2.8D-01, r^2= 3.1D+00
687
Bfn. Coefficient Function Bfn. Coefficient Function
688
---- ------------------- ------------ ---- ------------------- ------------
689
8 2.058394 -1.144611 2 I s 2 -1.753096 0.974844 1 H s
690
7 1.205893 -0.670560 2 I s 36 0.991812 -0.551517 2 I d 0
691
23 -0.968837 0.538741 2 I pz 31 0.253248 -0.140824 2 I d 0
692
5 -0.161400 0.089750 2 I s
694
Vector 74 Occ=0.000000D+00 E= 4.745669D-01
695
MO Center= 1.4D-07, -6.2D-10, 2.1D-07, r^2= 9.5D-05
696
Bfn. Coefficient Function Bfn. Coefficient Function
697
---- ------------------- ------------ ---- ------------------- ------------
698
46 2.355229 -0.003595 2 I s 40 -2.005906 0.003062 1 H s
699
45 1.379791 -0.002106 2 I s 74 1.134839 -0.001732 2 I d 0
700
61 -1.108551 0.001692 2 I pz 69 0.289768 -0.000442 2 I d 0
701
43 -0.184675 0.000282 2 I s
703
Vector 75 Occ=0.000000D+00 E= 8.167460D-01
704
MO Center= 6.1D-09, -4.8D-13, -6.8D-07, r^2= 2.9D-05
705
Bfn. Coefficient Function Bfn. Coefficient Function
706
---- ------------------- ------------ ---- ------------------- ------------
707
39 -1.394007 0.000036 1 H s 40 1.386913 -0.000036 1 H s
708
74 0.472814 -0.000012 2 I d 0 46 -0.466058 0.000012 2 I s
709
61 0.392371 -0.000010 2 I pz 58 -0.211859 0.000005 2 I pz
719
712
alpha - beta orbital overlaps
720
713
-----------------------------