Энергия ВЗМО и НСМО
Энергия ВЗМО и НСМО
Пожалуйста, помогите разобраться. Как в этом многообразии чисел найти энергию ВЗМО восьмого атома углерода. Заранее спасибо!
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Re: Энергия ВЗМО и НСМО
Для удобства пользования убрано под кат.
[cut]Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -1.52487 -1.42878 -1.34433 -1.22391 -1.14575
1 1 C 1S 0.18811 -0.20832 -0.23801 0.31008 -0.15831
2 1PX -0.02166 0.00772 0.00864 0.01635 0.06204
3 1PY 0.04699 -0.05327 -0.04671 0.04620 0.00935
4 1PZ 0.00242 -0.00317 -0.00283 0.00359 0.00300
5 2 C 1S 0.17990 -0.22394 -0.22767 0.30321 0.04814
6 1PX -0.04861 0.05224 0.04895 -0.04817 0.01971
7 1PY 0.01571 -0.01873 -0.00157 -0.02062 0.07619
8 1PZ -0.00096 0.00099 0.00197 -0.00355 0.00561
9 3 C 1S 0.23567 -0.17843 -0.19697 0.14569 -0.25666
10 1PX 0.01562 -0.05016 -0.04709 0.08529 0.00013
11 1PY 0.05073 -0.03734 -0.01022 -0.03716 -0.00740
12 1PZ 0.00459 -0.00380 -0.00284 0.00055 -0.00051
13 4 C 1S 0.34072 -0.19527 -0.06049 -0.17153 -0.15076
14 1PX 0.01163 -0.07007 -0.05508 0.06456 0.07199
15 1PY 0.03341 -0.01456 0.07454 -0.13203 0.09568
16 1PZ 0.00153 -0.00138 0.00258 -0.00556 0.00892
17 5 N 1S 0.22369 -0.15083 0.17802 -0.28827 0.30782
18 1PX -0.02774 -0.00404 -0.06993 0.02621 0.03231
19 1PY -0.06120 0.04481 0.00855 0.09934 -0.02854
20 1PZ -0.00537 0.00306 -0.00368 0.00719 -0.00244
21 6 S 1S 0.12089 0.23129 -0.07388 0.06487 0.15970
22 1PX 0.08523 0.14576 -0.03697 0.02588 0.02684
23 1PY -0.02241 -0.05174 0.03709 -0.01861 -0.12159
24 1PZ 0.01255 0.02592 -0.01175 0.00869 0.03765
25 7 C 1S 0.18155 0.34088 -0.15102 0.09211 0.37939
26 1PX 0.03678 0.05433 -0.02197 0.00216 -0.00010
27 1PY 0.02699 0.04867 -0.01203 0.00788 0.00330
28 1PZ -0.01570 -0.02799 0.01063 -0.00503 -0.01160
29 8 C 1S 0.21017 0.29648 -0.00249 0.02203 -0.17631
30 1PX 0.04484 0.03082 0.02734 -0.02744 -0.12603
31 1PY -0.05535 -0.10239 0.04248 -0.00373 -0.00741
32 1PZ 0.00602 0.00980 -0.00236 0.00097 0.00326
33 9 C 1S 0.25732 0.37021 -0.15053 0.02917 0.10266
34 1PX -0.00802 -0.05993 0.02513 -0.03457 -0.12609
35 1PY 0.04918 0.06441 -0.00500 -0.01607 -0.07690
36 1PZ 0.00616 0.01221 -0.00729 0.00535 0.02710
37 10 N 1S 0.27871 0.30458 -0.00635 -0.07479 -0.32348
38 1PX -0.00198 -0.08963 0.04388 -0.06111 -0.07824
39 1PY -0.00533 -0.03630 0.06534 -0.01744 -0.09945
40 1PZ 0.00022 -0.00018 -0.00130 0.00021 0.01079
41 11 C 1S 0.33798 0.01210 0.14850 -0.27026 -0.29292
42 1PX 0.01429 -0.10673 -0.00520 -0.07060 0.12535
43 1PY 0.00166 -0.02441 0.08932 -0.00671 0.06351
44 1PZ 0.00290 -0.00186 0.00317 -0.00426 0.00524
45 12 C 1S 0.28363 -0.06659 0.44004 -0.03129 0.04417
46 1PX 0.00978 -0.05472 -0.09632 -0.21176 0.10803
47 1PY -0.03095 0.00933 0.13943 0.23945 0.08022
48 1PZ -0.00023 -0.00164 0.00175 -0.00056 0.00749
49 13 O 1S 0.16038 -0.00039 0.60339 0.53461 0.04858
50 1PX 0.03557 -0.01670 0.10601 0.04412 0.04248
51 1PY -0.05845 -0.00277 -0.13542 -0.06292 0.01858
52 1PZ -0.00073 -0.00087 -0.00065 -0.00074 0.00271
53 14 C 1S 0.31858 -0.27124 -0.03477 -0.19428 0.25328
54 1PX -0.04327 -0.00288 -0.06895 0.13668 0.05110
55 1PY -0.01874 0.02416 0.07342 -0.09244 0.10164
56 1PZ -0.00337 0.00217 0.00152 -0.00001 0.00650
57 15 C 1S 0.20757 -0.23889 -0.16620 0.12814 0.23487
58 1PX -0.05024 0.04437 0.00969 0.03801 -0.03406
59 1PY -0.02490 0.03480 0.05490 -0.08870 0.03577
60 1PZ -0.00336 0.00380 0.00369 -0.00418 0.00086
61 16 H 1S 0.06106 -0.06819 -0.08440 0.11987 -0.06798
62 17 H 1S 0.05729 -0.07466 -0.07949 0.11626 0.02174
63 18 H 1S 0.09388 -0.03932 -0.07499 0.05130 -0.11309
64 19 H 1S 0.08177 -0.05701 0.07580 -0.07604 0.13922
65 20 H 1S 0.07085 0.13170 -0.05903 0.03657 0.15707
66 21 H 1S 0.06480 0.12394 -0.05889 0.03745 0.16730
67 22 H 1S 0.07863 0.08103 0.04940 0.02595 -0.08573
68 23 H 1S 0.11399 0.12516 -0.06391 0.00667 0.01634
69 24 H 1S 0.10490 0.13711 -0.06043 0.01050 0.03199
70 25 H 1S 0.06976 -0.08153 -0.05118 0.03822 0.10882
6 7 8 9 10
O O O O O
Eigenvalues -- -1.11355 -1.02882 -0.96689 -0.93614 -0.83113
1 1 C 1S -0.06104 0.16352 0.36474 -0.02222 -0.05503
2 1PX 0.10692 -0.10606 0.09665 0.12995 0.14935
3 1PY 0.03354 -0.02765 -0.03096 0.03934 0.04224
4 1PZ 0.00603 -0.00618 0.00100 0.00748 0.00881
5 2 C 1S 0.21858 -0.17133 0.23721 0.22666 0.20761
6 1PX 0.01143 -0.03574 0.00088 0.02895 0.05162
7 1PY 0.07735 -0.10555 -0.17190 0.01325 -0.02023
8 1PZ 0.00511 -0.00806 -0.01182 0.00172 0.00049
9 3 C 1S -0.29384 0.26651 -0.06899 -0.20402 -0.15889
10 1PX 0.03685 0.04548 0.11905 -0.00777 -0.06330
11 1PY -0.01752 -0.00142 -0.16033 0.03659 0.06306
12 1PZ -0.00093 -0.00003 -0.00756 0.00204 0.00305
13 4 C 1S -0.22959 0.12449 -0.34015 0.07322 0.14698
14 1PX 0.03744 0.05720 -0.07628 -0.11475 -0.08015
15 1PY 0.07317 -0.04502 0.03098 0.11562 0.10299
16 1PZ 0.00583 -0.00440 0.00034 0.00375 0.00333
17 5 N 1S 0.04887 0.10940 0.35519 -0.29786 -0.06154
18 1PX 0.04876 -0.04861 -0.12575 -0.11198 -0.13205
19 1PY -0.00518 -0.01222 0.07196 -0.03943 -0.03081
20 1PZ 0.00126 -0.00364 -0.00431 -0.00325 -0.00652
21 6 S 1S 0.16523 0.43798 -0.11922 0.15769 0.32325
22 1PX 0.11232 0.13917 -0.03228 -0.03329 0.09730
23 1PY 0.11459 0.01136 -0.01494 -0.12582 0.15151
24 1PZ -0.01226 0.03003 -0.00440 0.04877 -0.04738
25 7 C 1S -0.20856 0.11115 0.00561 0.28274 -0.29517
26 1PX -0.04767 -0.11656 0.03158 -0.12307 0.07761
27 1PY 0.06345 0.07910 -0.02407 -0.01852 0.13068
28 1PZ -0.00076 -0.00121 0.00046 0.02987 -0.08175
29 8 C 1S 0.45509 0.27626 -0.05757 -0.13790 0.01102
30 1PX 0.06477 -0.13073 0.05598 -0.03799 -0.30664
31 1PY -0.05955 -0.02670 -0.00398 0.07512 -0.03374
32 1PZ 0.00361 0.00434 0.00147 0.00799 -0.02562
33 9 C 1S -0.25308 -0.33677 0.07329 -0.23705 0.23073
34 1PX -0.00497 -0.10191 -0.00078 -0.08301 0.11866
35 1PY 0.08301 -0.04176 0.00141 -0.08567 0.06531
36 1PZ -0.02066 0.00948 0.00031 0.03811 -0.06726
37 10 N 1S 0.21473 -0.23690 0.05889 -0.10947 -0.17798
38 1PX -0.14162 -0.15479 0.00987 0.21331 -0.03966
39 1PY 0.17297 0.12489 0.00297 0.13537 -0.29563
40 1PZ -0.01445 -0.00234 0.00148 0.01843 -0.01411
41 11 C 1S -0.04787 -0.13384 0.02271 0.40059 -0.00661
42 1PX -0.10571 0.14086 -0.06316 0.00890 0.25573
43 1PY 0.06865 0.07319 0.11716 0.07680 -0.05191
44 1PZ -0.00275 0.00090 0.00484 0.00811 -0.00012
45 12 C 1S -0.03404 0.04749 0.24394 0.15214 0.05026
46 1PX -0.00306 0.07681 0.17924 -0.09069 0.08633
47 1PY -0.03225 -0.00265 -0.03848 -0.18676 0.00461
48 1PZ -0.00177 0.00207 0.00822 -0.00935 0.00232
49 13 O 1S -0.09788 -0.04090 -0.20654 -0.08512 0.03041
50 1PX -0.03101 0.00341 0.06694 -0.02349 0.02161
51 1PY -0.00081 0.00570 -0.02337 -0.06466 0.02832
52 1PZ -0.00188 -0.00022 0.00273 -0.00281 0.00134
53 14 C 1S 0.10692 -0.02371 -0.27039 -0.15142 -0.09392
54 1PX 0.12052 -0.13139 -0.08184 -0.04919 -0.15207
55 1PY 0.04033 0.00519 0.17349 -0.11726 -0.07339
56 1PZ 0.00598 -0.00513 0.00594 -0.00688 -0.00880
57 15 C 1S 0.30508 -0.28721 -0.21931 0.03462 -0.07512
58 1PX 0.00626 -0.02769 0.11672 0.08789 0.09567
59 1PY -0.02037 0.02190 -0.06374 -0.11001 -0.12100
60 1PZ -0.00118 0.00022 -0.00066 -0.00348 -0.00405
61 16 H 1S -0.02999 0.07317 0.19716 -0.01202 -0.02583
62 17 H 1S 0.09460 -0.08194 0.13326 0.11709 0.12842
63 18 H 1S -0.15334 0.08813 -0.00555 -0.11823 -0.06384
64 19 H 1S 0.03533 0.02591 0.15466 -0.18543 -0.08666
65 20 H 1S -0.09299 0.04643 0.00304 0.14712 -0.19442
66 21 H 1S -0.11037 0.03841 0.00645 0.15693 -0.19888
67 22 H 1S 0.16424 0.09630 -0.03253 -0.01860 -0.02569
68 23 H 1S -0.15750 -0.15675 0.02288 -0.09942 0.09802
69 24 H 1S -0.12196 -0.14507 0.02856 -0.11138 0.13336
70 25 H 1S 0.13316 -0.13206 -0.07715 0.00420 -0.04704
11 12 13 14 15
O O O O O
Eigenvalues -- -0.80117 -0.77387 -0.75198 -0.72653 -0.68754
1 1 C 1S -0.07276 -0.25268 -0.14812 0.09114 -0.02623
2 1PX -0.09904 -0.13016 0.08670 -0.15926 -0.08640
3 1PY -0.04650 0.05159 0.12351 -0.00894 -0.24382
4 1PZ -0.00703 -0.00124 0.01226 -0.00735 -0.02240
5 2 C 1S -0.06060 0.03581 0.17379 -0.18090 -0.02185
6 1PX 0.04829 0.07124 0.04521 -0.13462 0.24769
7 1PY 0.10567 0.24948 0.02571 0.07096 0.08784
8 1PZ 0.00846 0.01883 0.00344 -0.00025 0.01364
9 3 C 1S 0.16693 0.21963 0.01511 0.02064 0.11017
10 1PX -0.08764 -0.13489 -0.10057 0.18118 -0.12019
11 1PY -0.07243 0.04002 0.21783 -0.07511 -0.26367
12 1PZ -0.00808 -0.00253 0.01249 -0.00106 -0.02794
13 4 C 1S -0.12776 0.01597 0.23062 -0.14324 -0.03760
14 1PX -0.14978 -0.00055 -0.00230 0.14745 -0.24753
15 1PY -0.19316 -0.19519 -0.12290 0.06310 0.09855
16 1PZ -0.01469 -0.01613 -0.00805 0.00712 -0.00350
17 5 N 1S 0.15289 -0.01603 0.13990 -0.17804 -0.04234
18 1PX 0.08072 -0.25498 -0.07249 -0.20567 0.05207
19 1PY 0.17850 0.17867 0.16929 -0.02827 -0.22944
20 1PZ 0.01010 -0.00393 0.00321 -0.00794 -0.00613
21 6 S 1S 0.42553 -0.16269 -0.06230 0.13917 -0.06817
22 1PX -0.01398 0.02075 -0.00686 0.00938 0.03452
23 1PY -0.02122 0.07536 -0.16174 -0.13766 -0.07103
24 1PZ 0.01713 -0.02226 0.04949 0.01173 0.02776
25 7 C 1S -0.06418 0.00081 0.08437 -0.05692 0.01807
26 1PX -0.14384 0.08969 -0.10393 -0.03061 -0.00619
27 1PY 0.09311 -0.07641 0.07184 0.16488 0.06828
28 1PZ -0.00746 -0.00081 0.04296 -0.06637 0.02429
29 8 C 1S -0.15542 0.15476 -0.11498 -0.22963 -0.03500
30 1PX -0.21053 0.04623 0.16360 0.03271 0.08076
31 1PY 0.04395 0.05334 -0.23692 -0.26615 -0.17635
32 1PZ -0.00776 -0.00493 0.03275 0.01395 0.02750
33 9 C 1S -0.07965 0.05500 -0.17398 0.01710 -0.06523
34 1PX 0.14973 -0.04562 -0.04747 -0.02854 -0.05172
35 1PY 0.03955 -0.15904 0.26568 0.24219 0.12877
36 1PZ -0.01704 0.00855 0.03016 -0.05059 0.03595
37 10 N 1S 0.05469 -0.17007 0.26164 0.14369 0.01314
38 1PX 0.36352 -0.15838 -0.13693 -0.12235 -0.22875
39 1PY -0.08122 0.11686 -0.07766 -0.15871 -0.06173
40 1PZ 0.01077 -0.00934 0.01244 -0.00423 0.01610
41 11 C 1S 0.15730 -0.08115 -0.09626 -0.02581 0.05497
42 1PX -0.23689 0.09125 0.02589 -0.01739 0.24896
43 1PY -0.16112 0.17235 -0.21926 0.21360 0.01271
44 1PZ -0.00496 0.00009 -0.00212 0.00724 0.00964
45 12 C 1S -0.02165 0.29186 -0.08963 0.28710 -0.06073
46 1PX 0.00075 0.10216 0.16018 -0.00260 -0.00137
47 1PY 0.07372 0.00612 0.19597 -0.02531 -0.13080
48 1PZ 0.00522 0.00372 0.01679 0.00189 -0.00442
49 13 O 1S -0.04517 -0.20457 0.05074 -0.14611 0.13819
50 1PX 0.04997 0.11281 0.10254 0.15528 -0.11110
51 1PY -0.00245 -0.11174 0.10825 -0.13510 0.09535
52 1PZ 0.00335 -0.00027 0.01090 0.00471 -0.00005
53 14 C 1S -0.15533 -0.27762 -0.14271 0.06222 -0.06341
54 1PX 0.19746 0.07949 -0.10670 0.11786 -0.09679
55 1PY 0.12281 -0.13347 -0.09513 -0.15862 0.25352
56 1PZ 0.01329 -0.00633 -0.00930 -0.00488 0.01099
57 15 C 1S 0.17138 0.20019 -0.09071 0.12095 0.11601
58 1PX 0.07206 0.16358 0.09465 -0.12749 0.27262
59 1PY 0.07858 -0.09047 -0.14874 0.03102 0.13748
60 1PZ 0.00693 -0.00025 -0.00587 -0.00213 0.01683
61 16 H 1S -0.02221 -0.16995 -0.12983 0.02152 0.12729
62 17 H 1S -0.01606 0.01959 0.10481 -0.18037 0.13194
63 18 H 1S 0.14961 0.14795 -0.07361 -0.04125 0.22760
64 19 H 1S 0.19835 0.01672 0.13857 -0.16564 -0.14032
65 20 H 1S -0.03323 0.00143 0.06570 -0.08158 0.02073
66 21 H 1S -0.03617 0.01568 0.01840 -0.08810 -0.03469
67 22 H 1S -0.06441 0.09488 -0.19408 -0.26227 -0.10306
68 23 H 1S 0.02128 0.07533 -0.16446 -0.11504 -0.05444
69 24 H 1S -0.01512 0.06126 -0.16978 -0.03178 -0.08479
70 25 H 1S 0.14746 0.12596 -0.06433 0.01229 0.24201
16 17 18 19 20
O O O O O
Eigenvalues -- -0.66256 -0.62146 -0.61877 -0.60094 -0.58539
1 1 C 1S 0.03360 0.14580 0.10858 -0.00800 -0.04222
2 1PX -0.01597 0.17029 -0.20344 0.21389 -0.05665
3 1PY -0.00661 -0.15934 -0.05507 -0.21192 0.03544
4 1PZ 0.00670 -0.00841 -0.01548 -0.00729 -0.01672
5 2 C 1S -0.03566 -0.14133 -0.11553 -0.03414 0.03752
6 1PX -0.04456 -0.04963 -0.12387 0.14018 0.10328
7 1PY 0.00711 -0.17778 0.20583 -0.17415 -0.00314
8 1PZ 0.00359 -0.01605 0.00616 -0.00672 -0.01124
9 3 C 1S -0.02678 -0.13724 -0.07038 -0.06970 0.08018
10 1PX 0.03991 -0.05572 0.23552 -0.21974 0.02357
11 1PY -0.02180 0.04507 -0.14258 -0.03294 0.05761
12 1PZ 0.02066 -0.00545 -0.00969 -0.01058 -0.02818
13 4 C 1S -0.02101 0.15781 -0.02173 0.03952 -0.01493
14 1PX -0.00285 -0.26280 -0.06756 0.03239 0.07689
15 1PY 0.02787 0.01880 0.21028 0.00792 -0.07390
16 1PZ 0.04780 -0.02185 -0.00341 -0.00157 -0.06961
17 5 N 1S -0.02246 -0.07883 0.01592 -0.09313 -0.00301
18 1PX -0.06275 0.07858 -0.29632 -0.21369 0.09085
19 1PY 0.01735 0.34433 0.05598 -0.09103 -0.15038
20 1PZ 0.02242 0.00544 -0.02209 -0.01728 -0.06522
21 6 S 1S -0.08033 -0.15062 -0.10027 0.06079 -0.19834
22 1PX 0.04745 0.11317 0.00365 -0.10964 0.07967
23 1PY 0.16973 0.05150 0.07117 -0.01113 0.09836
24 1PZ 0.14548 -0.03471 -0.03272 0.02530 -0.01005
25 7 C 1S 0.02177 0.04984 0.05098 -0.04193 0.09528
26 1PX 0.14586 0.12643 -0.09747 -0.30232 -0.06301
27 1PY 0.09541 -0.00290 -0.14731 -0.15326 -0.06428
28 1PZ 0.39628 -0.06531 0.00908 0.14231 0.08371
29 8 C 1S 0.05385 0.06729 0.10429 0.06088 0.06855
30 1PX -0.15019 -0.06620 -0.08350 0.09007 -0.22829
31 1PY 0.07843 -0.03292 0.16036 0.00532 0.23416
32 1PZ 0.15759 -0.03141 -0.07045 -0.01444 -0.11915
33 9 C 1S 0.00023 -0.01328 -0.04405 -0.06087 -0.03335
34 1PX 0.08795 -0.19387 0.04039 0.34534 -0.03825
35 1PY 0.12710 0.06104 0.07755 -0.07690 0.37714
36 1PZ 0.48234 -0.03692 -0.11298 -0.05086 -0.15539
37 10 N 1S -0.00326 -0.09948 0.04747 0.06515 0.03071
38 1PX 0.04022 -0.10010 0.11193 -0.02425 0.10240
39 1PY -0.14383 -0.06936 -0.10749 0.03424 -0.36675
40 1PZ 0.28412 -0.04671 -0.08792 -0.04449 -0.15735
41 11 C 1S -0.00820 0.14653 0.03599 -0.15672 -0.08423
42 1PX 0.01776 0.24885 0.06433 -0.01526 -0.05052
43 1PY -0.02602 -0.13712 -0.21938 -0.12310 0.01683
44 1PZ 0.12222 -0.03118 -0.04464 -0.02338 -0.12030
45 12 C 1S 0.03960 0.01766 -0.08634 0.09591 0.09076
46 1PX 0.03116 -0.08877 0.36008 0.12249 -0.16657
47 1PY 0.02323 0.08565 0.05898 0.24605 0.06596
48 1PZ 0.05110 -0.02068 -0.00279 0.00542 -0.09945
49 13 O 1S -0.02820 -0.09942 0.15401 -0.11273 -0.15443
50 1PX 0.02666 0.11064 -0.04247 0.26231 0.06336
51 1PY -0.01651 -0.10781 0.32957 -0.06533 -0.29084
52 1PZ 0.02824 -0.01270 -0.00438 0.00249 -0.08245
53 14 C 1S 0.00396 -0.09135 -0.08143 0.13455 0.04199
54 1PX 0.03451 0.26950 -0.03818 0.05171 -0.09102
55 1PY -0.04599 -0.11206 -0.15829 -0.07365 0.13367
56 1PZ 0.02160 -0.00667 -0.01960 -0.00429 -0.05021
57 15 C 1S 0.02831 0.09472 0.13691 0.00660 -0.05201
58 1PX -0.03678 -0.11250 0.06572 -0.10197 0.08506
59 1PY 0.00437 0.24640 -0.08731 0.17586 0.02087
60 1PZ 0.00741 0.00700 -0.00704 0.00673 -0.02059
61 16 H 1S 0.01758 0.21355 0.05471 0.18343 -0.05750
62 17 H 1S -0.04762 -0.07370 -0.17974 0.11093 0.09323
63 18 H 1S -0.02194 -0.08569 -0.07974 0.11178 -0.01964
64 19 H 1S -0.02115 0.23585 -0.06275 -0.19229 -0.08138
65 20 H 1S 0.27963 -0.03164 0.04619 0.11495 0.11821
66 21 H 1S -0.20764 0.00459 0.14214 0.12891 0.08312
67 22 H 1S 0.05799 0.00474 0.13944 0.00553 0.18666
68 23 H 1S 0.21043 -0.13245 -0.09523 0.15032 -0.25035
69 24 H 1S -0.34336 -0.01944 0.03552 0.07250 -0.02047
70 25 H 1S -0.00104 0.12410 0.05795 0.03744 0.02254
21 22 23 24 25
O O O O O
Eigenvalues -- -0.57278 -0.56581 -0.55803 -0.54690 -0.54039
1 1 C 1S 0.00448 0.00977 0.00591 0.12380 0.08857
2 1PX -0.01485 -0.23496 0.04488 -0.05947 -0.04839
3 1PY 0.12603 -0.20700 0.09943 0.02186 0.28258
4 1PZ -0.00917 -0.00453 0.07981 0.00526 0.01620
5 2 C 1S 0.04039 -0.02083 0.01212 -0.13715 0.01020
6 1PX -0.17796 0.18875 -0.09654 0.07031 -0.28152
7 1PY 0.07239 0.23040 -0.05799 -0.12568 0.01371
8 1PZ -0.01913 0.04095 0.06574 -0.00354 -0.01476
9 3 C 1S -0.01864 -0.06737 0.02445 -0.03797 -0.00941
10 1PX 0.01786 0.20248 -0.03635 0.25286 0.14102
11 1PY -0.08976 -0.15252 0.03038 0.36320 0.03822
12 1PZ -0.03699 0.02909 0.11388 0.04801 0.00686
13 4 C 1S -0.03295 0.10192 -0.02156 0.12999 -0.00084
14 1PX -0.12034 0.11817 -0.08310 0.15285 -0.26253
15 1PY 0.09375 0.30444 -0.08846 -0.15153 -0.01453
16 1PZ -0.06595 0.09113 0.21492 -0.00232 -0.02003
17 5 N 1S 0.01130 -0.01896 0.01028 0.00841 -0.00340
18 1PX 0.19105 0.20128 0.00327 -0.01196 0.08416
19 1PY 0.17149 0.16523 -0.03324 0.02220 -0.24718
20 1PZ -0.06257 0.08922 0.29076 -0.00117 -0.03251
21 6 S 1S 0.01916 0.04930 -0.05268 0.08263 0.00179
22 1PX -0.08403 -0.04558 -0.02267 -0.10763 0.05619
23 1PY -0.05078 -0.00835 -0.02766 -0.04548 0.12014
24 1PZ 0.07924 -0.00914 -0.02059 0.05093 -0.06922
25 7 C 1S -0.05615 -0.02562 -0.00250 -0.04629 -0.02181
26 1PX -0.31683 -0.03787 -0.21266 -0.08456 0.01680
27 1PY -0.03888 -0.05274 -0.16022 0.03356 -0.17172
28 1PZ 0.27397 -0.04997 -0.16536 0.11184 -0.01416
29 8 C 1S 0.01036 0.00670 0.04431 -0.03045 0.04763
30 1PX 0.09024 0.04440 -0.03276 0.08735 -0.02984
31 1PY -0.06343 -0.00540 0.08528 0.03578 -0.20798
32 1PZ -0.03980 0.04843 0.10822 0.01340 -0.01083
33 9 C 1S -0.01785 0.01161 -0.01871 0.06266 -0.03856
34 1PX 0.37171 0.05375 0.11473 0.14488 0.03539
35 1PY 0.04305 -0.07128 0.15851 -0.03968 -0.16173
36 1PZ -0.10043 0.02289 -0.07311 -0.03822 0.08012
37 10 N 1S -0.04420 0.01567 0.00655 -0.00308 -0.01126
38 1PX -0.21946 -0.00157 -0.08030 -0.04140 -0.04168
39 1PY -0.09926 0.04951 -0.17181 0.01698 0.09882
40 1PZ -0.12722 0.08664 0.22767 -0.00801 -0.00944
41 11 C 1S 0.04758 -0.03361 -0.01325 -0.04693 0.04027
42 1PX 0.25366 0.00958 0.10074 -0.01483 0.08705
43 1PY 0.14371 -0.09622 0.04724 0.12047 -0.23613
44 1PZ -0.10706 0.09401 0.31668 -0.00231 -0.02446
45 12 C 1S -0.01481 -0.06613 0.03638 0.00885 -0.00310
46 1PX -0.15477 -0.24567 -0.03832 0.00234 -0.06597
47 1PY -0.17354 0.19146 -0.09873 -0.10182 0.22800
48 1PZ -0.12264 0.09279 0.37125 -0.00821 -0.02794
49 13 O 1S 0.02221 -0.14936 0.00483 0.03708 -0.09863
50 1PX -0.16670 0.17252 -0.10796 -0.11770 0.29379
51 1PY -0.06252 -0.26863 -0.04842 0.02946 -0.13871
52 1PZ -0.09619 0.07617 0.31347 -0.00782 -0.02284
53 14 C 1S -0.06707 0.03956 -0.04017 -0.14224 -0.05840
54 1PX 0.07511 -0.28027 0.07168 -0.12720 -0.06152
55 1PY -0.01308 -0.16982 0.06136 0.01921 0.31531
56 1PZ -0.06246 0.04786 0.24706 -0.00187 -0.00386
57 15 C 1S 0.00190 -0.03837 0.01208 0.04222 0.03660
58 1PX -0.07616 0.18933 -0.03982 0.32422 0.13158
59 1PY -0.14928 -0.16029 0.02339 0.33031 0.00418
60 1PZ -0.04164 0.02899 0.11980 0.03123 -0.00619
61 16 H 1S -0.09001 0.10749 -0.06400 0.03847 -0.17327
62 17 H 1S -0.12009 0.08160 -0.05187 0.00168 -0.20820
63 18 H 1S 0.05242 -0.04993 0.00351 -0.35582 -0.09943
64 19 H 1S 0.20392 0.20274 -0.01091 0.03150 -0.16003
65 20 H 1S 0.20744 -0.04573 -0.10689 0.07023 -0.01366
66 21 H 1S 0.01746 0.04989 0.23203 -0.05249 0.09768
67 22 H 1S -0.00055 -0.01586 0.08687 0.02684 -0.15168
68 23 H 1S 0.11432 0.05825 -0.03880 0.06521 0.09655
69 24 H 1S 0.09869 0.01202 0.00944 0.07664 -0.02793
70 25 H 1S -0.11301 0.00207 0.00325 0.38274 0.08801
26 27 28 29 30
O O O O O
Eigenvalues -- -0.52967 -0.51716 -0.49248 -0.48200 -0.48064
1 1 C 1S -0.00016 0.03580 -0.00779 0.03863 0.05046
2 1PX -0.01135 0.05053 -0.02705 0.17548 0.20187
3 1PY 0.01095 0.05076 0.02623 -0.16367 -0.28258
4 1PZ 0.04965 -0.00792 -0.12549 -0.25745 0.15902
5 2 C 1S 0.01060 -0.00165 0.00511 -0.04267 -0.05528
6 1PX -0.02211 -0.15896 0.04608 -0.16417 -0.21666
7 1PY 0.01394 0.03402 -0.01071 0.18317 0.23405
8 1PZ 0.06142 -0.01954 -0.14172 -0.24629 0.17744
9 3 C 1S 0.00112 -0.02723 0.00872 -0.05623 -0.07405
10 1PX -0.00034 -0.03566 0.03785 -0.15796 -0.22328
11 1PY -0.02932 -0.03585 0.00719 0.12463 0.14499
12 1PZ 0.05624 -0.01866 -0.12139 -0.25112 0.17997
13 4 C 1S -0.00430 0.02433 -0.00945 0.03904 0.04961
14 1PX -0.04106 -0.14282 0.01583 0.05724 0.06262
15 1PY 0.00416 0.03155 0.01176 -0.08362 -0.17202
16 1PZ 0.09806 -0.01733 -0.10250 -0.25158 0.16352
17 5 N 1S 0.00242 0.01347 -0.01203 0.04615 0.06504
18 1PX -0.00906 -0.02672 0.01224 0.02197 0.03296
19 1PY -0.05261 -0.07652 0.01076 -0.05381 -0.08144
20 1PZ 0.21613 -0.04897 -0.17634 0.02164 -0.02880
21 6 S 1S -0.07195 0.04734 -0.16081 0.05104 -0.05361
22 1PX 0.10918 -0.18643 0.20837 -0.05734 0.09351
23 1PY 0.02984 -0.37881 0.05042 0.04576 0.03831
24 1PZ 0.13628 0.16555 0.27925 -0.06364 0.04985
25 7 C 1S 0.01681 0.01726 -0.00992 -0.00381 0.00093
26 1PX 0.08811 -0.03595 -0.12103 0.04373 -0.02641
27 1PY 0.23930 0.38667 0.02154 -0.05422 -0.01356
28 1PZ 0.37164 -0.10628 -0.01260 0.02248 0.00073
29 8 C 1S 0.00157 0.00265 0.04747 -0.02493 -0.00363
30 1PX -0.02006 0.29449 -0.15200 0.00643 -0.08036
31 1PY -0.07178 0.41052 -0.08523 -0.00992 -0.06950
32 1PZ -0.07839 0.11033 0.47204 -0.06624 0.08583
33 9 C 1S -0.01274 0.06604 -0.02271 0.00530 -0.01428
34 1PX -0.08081 -0.04307 0.03258 -0.01899 0.00713
35 1PY -0.12068 0.05205 -0.06895 0.02248 -0.00647
36 1PZ -0.33897 -0.02127 -0.27486 0.04121 -0.06514
37 10 N 1S -0.05333 -0.04864 -0.02671 0.02329 0.00384
38 1PX 0.06020 -0.02063 0.03422 -0.00081 0.02564
39 1PY 0.12224 0.01518 0.03930 -0.01169 0.00332
40 1PZ -0.20025 0.10385 0.44642 -0.06312 0.08233
41 11 C 1S 0.03436 -0.06743 0.03207 -0.04763 -0.04671
42 1PX -0.04718 0.10888 -0.03970 -0.05143 -0.09857
43 1PY -0.07359 -0.16082 -0.00536 0.04212 0.05818
44 1PZ 0.02965 0.01494 0.15002 -0.02388 0.03078
45 12 C 1S -0.01830 -0.00513 -0.00654 0.00055 0.00533
46 1PX 0.00152 0.01235 0.00965 -0.04904 -0.03199
47 1PY 0.06007 0.14878 0.00577 -0.03779 -0.03534
48 1PZ 0.23999 -0.03840 -0.05467 0.28318 -0.21207
49 13 O 1S -0.01042 -0.07665 0.00877 0.00019 0.00623
50 1PX 0.08210 0.05053 0.04270 -0.07924 -0.05967
51 1PY 0.00700 -0.13361 0.04422 -0.07011 -0.04012
52 1PZ 0.24105 -0.05272 -0.04633 0.40117 -0.30257
53 14 C 1S 0.01521 -0.02113 0.01120 -0.03811 -0.04608
54 1PX -0.01259 -0.02377 0.01618 -0.08954 -0.11979
55 1PY 0.02637 0.08585 0.00809 0.04429 0.04384
56 1PZ 0.17445 -0.03197 -0.21783 -0.24694 0.16113
57 15 C 1S -0.00123 0.03835 -0.01361 0.05973 0.07816
58 1PX -0.00967 0.03399 -0.00724 0.11435 0.12003
59 1PY -0.03278 -0.04076 0.03225 -0.14771 -0.24904
60 1PZ 0.09483 -0.02398 -0.17139 -0.26196 0.16155
61 16 H 1S -0.01323 -0.00729 -0.02553 0.21465 0.30506
62 17 H 1S -0.01284 -0.13228 0.04101 -0.20736 -0.26460
63 18 H 1S 0.01244 0.02545 -0.00808 -0.00044 -0.02187
64 19 H 1S -0.03665 -0.07468 0.00345 -0.01370 -0.02624
65 20 H 1S 0.29623 -0.09959 0.00035 0.01647 0.00570
66 21 H 1S -0.31115 -0.19713 0.03016 0.01090 0.01958
67 22 H 1S -0.06294 0.29537 -0.07213 -0.01043 -0.04648
68 23 H 1S -0.17206 -0.01419 -0.12752 0.00055 -0.02998
69 24 H 1S 0.28299 0.03039 0.24243 -0.03756 0.04804
70 25 H 1S -0.02113 0.01413 -0.00234 -0.00046 -0.02560
31 32 33 34 35
O O O O O
Eigenvalues -- -0.46235 -0.45813 -0.40539 -0.39702 -0.38690
1 1 C 1S 0.00751 -0.00913 0.00031 0.00097 -0.00359
2 1PX 0.02298 0.25392 0.01198 -0.00336 0.02802
3 1PY 0.02084 0.23983 0.03101 -0.01254 -0.02224
4 1PZ -0.00810 0.03207 -0.44832 0.15125 -0.01289
5 2 C 1S -0.00946 -0.00061 -0.00118 0.00032 0.00680
6 1PX -0.02336 -0.26458 0.01357 -0.01411 -0.01993
7 1PY -0.02233 -0.22378 0.01817 -0.01877 0.04104
8 1PZ -0.00892 -0.01410 -0.25003 0.32659 -0.02157
9 3 C 1S -0.01997 0.00996 -0.00164 -0.00052 0.01605
10 1PX 0.00493 -0.21990 0.02108 0.00321 -0.03397
11 1PY -0.00063 -0.24878 0.03637 0.01285 0.04925
12 1PZ -0.01357 -0.02828 -0.36268 -0.12350 0.01103
13 4 C 1S -0.01028 -0.01593 0.00076 -0.00459 -0.01731
14 1PX 0.07619 0.20686 0.00013 0.01841 0.06181
15 1PY 0.02902 0.26502 -0.00130 0.02033 -0.04018
16 1PZ -0.02631 0.03781 -0.05715 -0.32488 0.02203
17 5 N 1S 0.00095 -0.03476 0.00936 -0.00772 -0.14039
18 1PX -0.00707 -0.00582 -0.02286 0.01361 0.25470
19 1PY 0.01176 0.11241 -0.02191 -0.00364 -0.01527
20 1PZ 0.04395 0.00348 0.53277 0.08473 0.00870
21 6 S 1S -0.34037 0.02343 0.00061 0.01002 -0.00744
22 1PX 0.53390 -0.02457 -0.00700 -0.07837 -0.04767
23 1PY -0.31530 0.06978 0.01776 0.13681 -0.03475
24 1PZ 0.02618 -0.00892 0.06814 0.49266 -0.02971
25 7 C 1S 0.06047 0.00885 -0.00286 -0.00829 0.00519
26 1PX -0.24608 0.05407 -0.00172 0.00996 -0.03366
27 1PY 0.29558 -0.03901 -0.00882 -0.05385 0.02786
28 1PZ -0.17923 0.01675 -0.01668 -0.11109 -0.00369
29 8 C 1S 0.09891 -0.02685 -0.00144 -0.00186 0.05078
30 1PX -0.15829 -0.03639 -0.00368 -0.01851 0.00802
31 1PY -0.08401 0.00697 -0.00410 0.01421 0.15098
32 1PZ -0.15162 0.01644 0.04461 0.27504 -0.04337
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34 1PX 0.22301 -0.07084 0.00296 -0.02014 0.02237
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36 1PZ 0.14449 -0.03445 0.01362 0.06074 0.00256
37 10 N 1S -0.09507 0.05624 0.00182 0.01409 -0.04099
38 1PX 0.10992 0.05591 -0.00259 -0.00879 -0.03449
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40 1PZ -0.15771 0.02340 0.00648 -0.12706 0.00800
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42 1PX -0.07598 -0.09664 0.00235 0.00920 0.02444
43 1PY 0.01545 0.06675 0.00133 0.03437 0.27861
44 1PZ -0.07958 0.01714 -0.06976 -0.44363 0.03901
45 12 C 1S -0.00547 -0.03756 -0.00023 0.00005 0.00824
46 1PX -0.00563 -0.02930 0.00284 -0.00660 -0.05615
47 1PY -0.00842 0.00645 0.00238 -0.00782 -0.07113
48 1PZ 0.05141 -0.02088 -0.07293 0.03517 -0.00709
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50 1PX -0.00927 -0.00682 0.01499 0.03390 0.65411
51 1PY 0.00731 0.00449 0.01417 0.02991 0.54748
52 1PZ 0.08273 -0.03480 -0.37027 0.23004 0.03830
53 14 C 1S 0.00384 -0.00376 -0.00169 0.00152 0.00984
54 1PX -0.05945 -0.28497 -0.00668 -0.00681 -0.02852
55 1PY -0.03967 -0.19485 -0.02006 -0.00018 0.07894
56 1PZ 0.00212 -0.00184 0.38597 0.04610 0.00621
57 15 C 1S -0.00137 0.00839 -0.00018 -0.00109 -0.01867
58 1PX 0.05172 0.24343 -0.00631 -0.00387 0.04391
59 1PY 0.02714 0.18146 -0.00540 -0.01910 -0.04291
60 1PZ 0.00118 0.03368 0.08837 0.27908 -0.01785
61 16 H 1S -0.00738 -0.15564 0.00200 0.00249 0.02979
62 17 H 1S -0.02141 -0.18128 0.00348 -0.00317 -0.02766
63 18 H 1S 0.00936 0.31572 -0.00533 0.00039 -0.00350
64 19 H 1S 0.01342 0.10216 -0.00466 0.00676 0.09635
65 20 H 1S -0.13528 0.01959 -0.01796 -0.11675 0.00026
66 21 H 1S -0.01525 0.00533 0.01351 0.08420 -0.00098
67 22 H 1S -0.01151 -0.01296 -0.00308 -0.01453 0.04261
68 23 H 1S 0.22436 -0.06546 0.00399 0.02480 -0.00503
69 24 H 1S -0.09742 0.00534 -0.00554 -0.05847 -0.01202
70 25 H 1S 0.05032 0.28844 -0.00295 0.00129 -0.01074
36 37 38 39 40
O O O V V
Eigenvalues -- -0.36025 -0.31623 -0.28713 -0.03498 -0.01452
1 1 C 1S -0.00163 -0.00007 0.00047 -0.00079 0.00259
2 1PX 0.00241 -0.01360 -0.00627 0.00415 -0.00247
3 1PY 0.00191 -0.02767 -0.01288 0.00695 0.00332
4 1PZ -0.01401 0.37930 0.16023 -0.09578 -0.02889
5 2 C 1S 0.00024 -0.00013 -0.00032 0.00014 -0.00144
6 1PX 0.01194 0.00005 -0.00955 -0.00707 -0.00075
7 1PY 0.02161 -0.00118 -0.01793 -0.01255 -0.00298
8 1PZ -0.35614 -0.00713 0.28764 0.20020 0.04432
9 3 C 1S 0.00194 0.00046 0.00062 -0.00114 -0.00995
10 1PX -0.01694 -0.01257 0.00898 0.00731 0.00745
11 1PY -0.03212 -0.02643 0.02281 0.01421 0.00411
12 1PZ 0.34106 0.27405 -0.22062 -0.14542 -0.02190
13 4 C 1S 0.00080 -0.00221 -0.00012 -0.00342 0.00460
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15 1PY -0.02176 0.01777 0.01647 -0.01584 -0.00208
16 1PZ 0.34572 -0.21731 -0.24792 0.20562 0.04537
17 5 N 1S 0.00020 0.00849 0.00208 -0.00478 0.01258
18 1PX -0.00135 -0.02401 -0.00510 0.00489 -0.00775
19 1PY -0.00051 -0.02168 -0.00615 -0.00102 0.00049
20 1PZ 0.04350 0.57416 0.16391 -0.00626 0.00370
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22 1PX -0.08013 0.02779 -0.04013 0.07021 -0.35751
23 1PY 0.15759 -0.05583 0.08326 -0.14164 0.52258
24 1PZ 0.58951 -0.21727 0.31543 -0.12984 -0.22547
25 7 C 1S 0.00502 -0.00556 0.00933 -0.04541 0.34412
26 1PX 0.01198 0.00177 -0.01251 0.09704 -0.24501
27 1PY -0.02590 -0.00267 0.01288 -0.10274 0.48089
28 1PZ -0.10046 0.02828 -0.03349 0.02785 -0.18398
29 8 C 1S -0.00484 -0.00079 0.00039 0.00656 0.05202
30 1PX -0.00459 -0.00566 0.01170 0.00126 -0.05757
31 1PY -0.01932 0.01655 -0.03398 0.03810 -0.05671
32 1PZ -0.05419 0.17555 -0.40125 0.57479 0.12310
33 9 C 1S 0.01546 -0.00508 0.00614 -0.00004 -0.03356
34 1PX -0.03364 0.00866 -0.01283 0.01132 0.07249
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36 1PZ 0.04346 -0.01146 0.00338 -0.01812 -0.04058
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38 1PX -0.00436 0.00083 -0.00272 0.02325 -0.01579
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40 1PZ -0.28893 0.09525 -0.02529 -0.56251 -0.08614
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42 1PX -0.00097 0.00337 -0.00294 -0.00852 -0.01428
43 1PY 0.00433 0.00754 -0.01493 -0.01073 0.00144
44 1PZ 0.00634 -0.24934 0.52050 0.22448 0.02117
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51 1PY -0.00037 0.01131 0.00761 0.01517 -0.01176
52 1PZ -0.03298 -0.18004 -0.31264 -0.17512 -0.02869
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54 1PX -0.00075 0.00510 0.01238 0.00607 0.00239
55 1PY -0.00253 0.00592 0.01718 0.01145 -0.00198
56 1PZ 0.00027 -0.21927 -0.29103 -0.19434 -0.04206
57 15 C 1S -0.00034 0.00062 0.00107 -0.00118 0.00142
58 1PX 0.01147 0.01252 -0.00101 0.00206 -0.00162
59 1PY 0.02126 0.02417 0.00088 0.00153 0.00122
60 1PZ -0.35554 -0.39809 -0.01215 -0.02846 -0.00536
61 16 H 1S -0.00185 -0.00152 0.00160 0.00148 -0.00018
62 17 H 1S 0.00002 0.00014 0.00019 -0.00022 0.00142
63 18 H 1S 0.00171 0.00091 -0.00085 0.00194 0.00141
64 19 H 1S 0.00125 -0.00450 -0.00090 0.00374 -0.00840
65 20 H 1S -0.11280 0.03530 -0.04516 0.02728 -0.05171
66 21 H 1S 0.06877 -0.01766 0.02082 -0.00636 -0.05689
67 22 H 1S -0.01775 0.00648 -0.00763 0.01411 -0.08611
68 23 H 1S 0.03956 -0.01266 0.00398 0.06153 0.09321
69 24 H 1S -0.07140 0.01997 -0.00617 -0.11094 -0.01209
70 25 H 1S 0.00027 0.00129 -0.00028 0.00078 0.00038
41 42 43 44 45
V V V V V
Eigenvalues -- -0.01149 0.00983 0.02513 0.02611 0.06380
1 1 C 1S 0.00393 -0.00125 -0.00215 -0.00035 -0.01568
2 1PX -0.00599 0.01411 0.01372 0.00634 0.00974
3 1PY 0.00136 0.02454 0.02665 0.01833 -0.00746
4 1PZ -0.00501 -0.33497 -0.38207 -0.23555 0.01704
5 2 C 1S 0.00231 0.00001 -0.00333 0.00798 -0.06310
6 1PX -0.00084 0.00674 -0.01592 -0.01088 0.00200
7 1PY 0.00332 0.01113 -0.03691 -0.00607 -0.06916
8 1PZ 0.00405 -0.20733 0.41945 0.25920 -0.02476
9 3 C 1S -0.00266 0.00553 -0.00838 0.00445 -0.02728
10 1PX -0.00020 -0.02476 0.00299 -0.00172 0.03514
11 1PY 0.00044 -0.04666 -0.01925 0.01362 -0.01330
12 1PZ 0.00014 0.53669 0.00937 0.01035 -0.00594
13 4 C 1S 0.03981 -0.00479 -0.00535 0.03239 0.06459
14 1PX -0.04568 0.00696 0.00384 -0.03842 0.08891
15 1PY 0.01984 0.01590 -0.03861 0.00596 0.05079
16 1PZ 0.00328 -0.21925 0.37985 0.22801 -0.00063
17 5 N 1S -0.02109 0.00292 0.08143 -0.10135 0.55185
18 1PX 0.00857 -0.00284 -0.03349 0.03810 0.02368
19 1PY 0.00281 -0.00065 -0.00507 -0.00888 -0.02763
20 1PZ 0.00086 0.03077 0.18021 0.11959 -0.00521
21 6 S 1S 0.14241 -0.00007 0.01684 -0.02650 0.00123
22 1PX 0.55632 -0.00151 0.04607 -0.06871 0.00323
23 1PY 0.41890 -0.00516 0.03658 -0.06677 -0.01970
24 1PZ -0.03418 -0.00177 0.03764 0.01971 0.00291
25 7 C 1S 0.06540 -0.00216 -0.08198 0.09404 0.02621
26 1PX -0.00456 0.00244 -0.07116 0.07443 0.03464
27 1PY 0.03594 -0.00318 -0.01354 0.01416 -0.01318
28 1PZ -0.01958 -0.00073 0.04396 -0.04946 -0.01788
29 8 C 1S -0.43844 0.00030 0.03484 -0.07195 -0.04202
30 1PX 0.35037 -0.00395 0.13709 -0.23870 -0.06949
31 1PY 0.28523 -0.00011 -0.04735 0.07056 0.06585
32 1PZ 0.00777 0.01009 -0.13487 -0.08090 0.00343
33 9 C 1S -0.03097 -0.00526 0.17351 -0.28108 -0.11170
34 1PX 0.09034 -0.00749 -0.00100 -0.04001 -0.01744
35 1PY 0.03940 0.00248 0.22186 -0.37697 -0.06787
36 1PZ -0.02834 -0.01215 0.03069 0.00396 -0.01300
37 10 N 1S 0.15582 0.00106 -0.27660 0.47591 0.10047
38 1PX -0.04871 -0.00118 -0.01896 0.00591 -0.08752
39 1PY 0.12196 -0.00180 0.11908 -0.18334 -0.07094
40 1PZ -0.01195 -0.00214 0.17223 0.09155 -0.01523
41 11 C 1S -0.09697 0.00342 0.12537 -0.20703 0.11764
42 1PX 0.09611 0.00142 -0.11670 0.19374 0.06570
43 1PY 0.05482 0.00141 -0.01480 0.05075 0.15041
44 1PZ 0.00620 -0.01333 -0.21797 -0.12492 0.02776
45 12 C 1S 0.00921 -0.00541 -0.07407 0.11049 -0.30062
46 1PX 0.01011 -0.01397 -0.01642 0.02253 -0.23336
47 1PY 0.00329 -0.00843 0.04790 -0.07077 -0.00113
48 1PZ 0.00649 0.25354 -0.09294 -0.06721 -0.04109
49 13 O 1S -0.00401 0.00036 0.00428 -0.00668 0.03393
50 1PX 0.00870 0.01020 0.00288 -0.00591 0.15950
51 1PY 0.00504 0.00613 -0.01278 0.01664 -0.03748
52 1PZ -0.00284 -0.17609 0.07069 0.05026 0.02387
53 14 C 1S -0.01018 0.00136 -0.01049 0.00083 -0.31091
54 1PX 0.01057 0.00828 0.00723 0.01644 0.07539
55 1PY 0.02484 0.01425 -0.02404 0.06687 -0.24303
56 1PZ -0.00381 -0.33902 -0.32612 -0.19189 -0.01116
57 15 C 1S 0.00401 0.00064 0.00403 -0.00388 0.13051
58 1PX -0.00645 -0.01759 -0.00160 0.00179 -0.11763
59 1PY 0.00297 -0.03199 0.00454 0.00655 0.00423
60 1PZ 0.00172 0.53901 -0.07777 -0.04994 0.00921
61 16 H 1S -0.00143 -0.00128 -0.00169 0.00409 -0.00058
62 17 H 1S 0.00033 -0.00031 0.00259 -0.00369 0.05137
63 18 H 1S -0.00677 -0.00656 0.00551 -0.00516 0.04054
64 19 H 1S 0.01316 -0.00163 -0.06426 0.07938 -0.43705
65 20 H 1S -0.01062 0.00345 0.00741 -0.01997 -0.00072
66 21 H 1S 0.04792 -0.00153 0.07228 -0.09906 -0.03188
67 22 H 1S 0.08476 0.00179 -0.03139 0.05915 0.01719
68 23 H 1S 0.02208 0.01183 -0.07622 0.06483 0.07259
69 24 H 1S 0.00013 -0.00357 -0.00290 0.10637 0.04218
70 25 H 1S -0.00701 0.00081 0.00973 -0.01116 0.00910
46 47 48 49 50
V V V V V
Eigenvalues -- 0.06843 0.07573 0.08776 0.08994 0.09826
1 1 C 1S -0.00144 0.00101 -0.02223 -0.00825 0.12522
2 1PX 0.00545 -0.00326 0.03130 0.00821 -0.10692
3 1PY 0.00739 -0.00346 0.02498 0.00139 -0.00150
4 1PZ -0.01550 0.04393 -0.01586 0.04221 0.01632
5 2 C 1S -0.00524 -0.00143 -0.00569 0.00065 -0.01435
6 1PX 0.00388 -0.00218 0.01147 0.00514 -0.00130
7 1PY 0.00447 -0.00515 0.02217 0.00982 0.01743
8 1PZ 0.00384 0.05414 0.03608 -0.06824 -0.01719
9 3 C 1S -0.01014 -0.00770 0.03482 0.01502 -0.26983
10 1PX 0.01480 0.00796 0.02302 0.00427 0.02543
11 1PY 0.02956 0.00514 0.12061 0.02744 -0.12447
12 1PZ 0.02366 -0.11527 0.01096 -0.00748 -0.02944
13 4 C 1S -0.06899 0.00928 -0.25966 -0.05302 0.37907
14 1PX 0.05519 -0.00362 0.13569 0.02687 -0.15317
15 1PY -0.02783 -0.01221 -0.06455 -0.00816 -0.01123
16 1PZ -0.01355 0.14529 -0.00959 -0.00048 0.00164
17 5 N 1S -0.01189 0.01814 -0.05385 -0.01726 0.00891
18 1PX 0.00349 0.00630 -0.03150 -0.00991 0.03698
19 1PY -0.00518 0.01081 0.01806 0.00164 -0.01583
20 1PZ 0.03766 -0.29603 -0.03261 0.08126 0.00045
21 6 S 1S 0.02358 -0.00193 0.01157 -0.00713 -0.00936
22 1PX -0.01275 -0.00616 0.02611 -0.00043 -0.03535
23 1PY -0.02592 -0.00123 0.03989 0.01403 -0.04207
24 1PZ 0.03345 0.01180 0.01465 -0.04384 0.01791
25 7 C 1S 0.31126 0.02215 -0.14596 -0.11180 -0.20002
26 1PX 0.54763 0.03033 -0.04120 -0.08097 0.15268
27 1PY -0.04111 0.03076 0.01540 0.19935 0.13421
28 1PZ -0.05093 0.06286 -0.14375 0.31392 -0.08948
29 8 C 1S 0.10380 -0.00510 -0.08700 -0.04224 0.04718
30 1PX 0.19225 -0.00648 0.05832 -0.03085 -0.05247
31 1PY -0.07762 -0.00664 -0.03300 0.01087 0.02397
32 1PZ -0.00521 -0.06967 -0.01707 0.07186 -0.01734
33 9 C 1S -0.36240 -0.05235 -0.29676 -0.12642 -0.15997
34 1PX 0.47533 0.04717 -0.33314 -0.17290 -0.10978
35 1PY 0.17550 0.01118 0.07470 0.04487 0.29245
36 1PZ -0.04216 0.16371 -0.15729 0.47700 -0.08055
37 10 N 1S -0.16708 0.00464 -0.07818 0.01293 -0.00352
38 1PX 0.04364 -0.01630 -0.20728 -0.05556 0.12758
39 1PY -0.12230 -0.00406 -0.18872 -0.02521 0.16177
40 1PZ 0.02318 0.12354 0.04129 -0.13407 0.01522
41 11 C 1S 0.06568 0.00918 0.30299 0.06125 -0.32110
42 1PX -0.02151 0.00326 -0.02158 -0.00043 -0.15511
43 1PY -0.07030 0.02209 -0.11723 -0.02111 0.08188
44 1PZ 0.02714 -0.34662 -0.03865 0.11384 -0.01767
45 12 C 1S 0.01963 -0.01792 -0.06085 -0.01465 0.13021
46 1PX 0.00346 -0.04019 0.05364 0.02606 -0.05145
47 1PY -0.00896 -0.02278 0.08706 0.03137 -0.09923
48 1PZ -0.08181 0.67135 0.06204 -0.15803 0.00482
49 13 O 1S -0.00199 0.00118 -0.00481 -0.00114 -0.01205
50 1PX -0.00671 0.02474 -0.00590 -0.00674 -0.01792
51 1PY 0.00799 0.01366 -0.02240 -0.01150 0.06705
52 1PZ 0.04851 -0.38696 -0.03111 0.08670 -0.00447
53 14 C 1S 0.02911 -0.00885 0.13727 0.02832 -0.11505
54 1PX -0.00819 -0.00153 -0.02932 -0.00201 0.04313
55 1PY -0.01676 -0.01218 -0.02755 0.00605 0.06000
56 1PZ -0.01784 0.12720 0.03616 -0.07174 -0.00525
57 15 C 1S -0.01651 0.00349 -0.07183 -0.01424 0.04795
58 1PX 0.01500 0.00079 0.06277 0.01066 -0.03935
59 1PY -0.00895 0.00777 -0.02476 -0.00922 0.03369
60 1PZ 0.01017 -0.12177 -0.04077 0.07891 0.01468
61 16 H 1S 0.00904 -0.00102 0.04499 0.01126 -0.09344
62 17 H 1S 0.00094 0.00162 -0.00714 -0.00342 0.02937
63 18 H 1S 0.02545 0.00684 0.03321 0.00402 0.10156
64 19 H 1S 0.01063 -0.01342 0.03742 0.01156 -0.01005
65 20 H 1S -0.15462 -0.08547 0.22997 -0.24323 0.21518
66 21 H 1S -0.03220 0.05287 0.01923 0.32891 0.24633
67 22 H 1S -0.02520 0.00863 0.13959 0.04041 -0.08800
68 23 H 1S 0.04003 -0.09972 0.51025 -0.09319 0.31237
69 24 H 1S 0.21097 0.19278 0.09912 0.52396 0.12301
70 25 H 1S 0.01149 -0.00007 0.03981 0.00572 -0.04527
51 52 53 54 55
V V V V V
Eigenvalues -- 0.10460 0.11061 0.11666 0.12047 0.12393
1 1 C 1S 0.01577 -0.11606 0.00100 -0.12785 0.02964
2 1PX -0.01684 0.07341 -0.00354 0.04602 0.16985
3 1PY -0.02238 -0.01076 0.00314 -0.03195 0.04746
4 1PZ 0.39037 0.02894 0.03601 0.01354 0.01699
5 2 C 1S -0.00750 0.01847 0.01447 0.10144 -0.32930
6 1PX 0.01972 -0.00732 0.00639 0.00205 0.02699
7 1PY 0.03464 -0.03530 0.01856 -0.03079 -0.15452
8 1PZ -0.39089 -0.02851 -0.02782 -0.01482 -0.01308
9 3 C 1S -0.03120 0.21724 0.00896 0.23515 0.17613
10 1PX 0.02465 -0.01004 -0.00352 -0.02459 -0.00130
11 1PY 0.03603 0.05756 0.02588 0.00935 0.09683
12 1PZ -0.37982 -0.02477 -0.04443 -0.01784 -0.00572
13 4 C 1S -0.00439 -0.15960 -0.00655 0.01141 -0.11545
14 1PX 0.00080 0.03907 -0.01898 -0.09024 0.07337
15 1PY -0.05053 0.08006 0.01351 0.17844 0.14737
16 1PZ 0.40414 0.04598 0.04724 0.02298 0.02815
17 5 N 1S -0.00862 0.00282 -0.02208 -0.08262 -0.05490
18 1PX -0.00089 -0.01459 -0.04579 -0.16378 0.04251
19 1PY -0.00386 -0.00445 0.02707 0.05647 -0.15690
20 1PZ 0.13206 0.00703 0.00185 0.00648 -0.00439
21 6 S 1S 0.00287 -0.01558 -0.00456 -0.01183 0.00927
22 1PX 0.00729 -0.03720 -0.03029 -0.03193 0.02274
23 1PY 0.01047 0.00209 -0.06082 -0.07417 0.01820
24 1PZ 0.01232 -0.00166 -0.01840 0.02341 -0.00280
25 7 C 1S 0.02549 -0.29616 0.07169 0.05909 0.00957
26 1PX -0.03049 0.28216 0.14715 0.01508 -0.05512
27 1PY -0.06081 0.36749 0.15454 -0.14968 -0.02030
28 1PZ -0.07240 -0.18009 0.48406 -0.10580 0.07105
29 8 C 1S -0.00708 0.02021 -0.05795 -0.03749 0.10020
30 1PX 0.02071 -0.01663 -0.12798 -0.23141 0.12115
31 1PY -0.01404 0.01659 -0.00080 0.09633 0.02705
32 1PZ -0.03398 -0.01121 -0.03290 -0.01109 -0.00359
33 9 C 1S -0.00296 0.05919 0.03057 -0.04756 -0.01938
34 1PX 0.00175 0.21942 -0.03543 0.03630 -0.11043
35 1PY -0.01666 -0.14278 0.00294 0.29022 0.03635
36 1PZ -0.01231 -0.02539 -0.40617 0.05735 -0.03912
37 10 N 1S -0.01601 0.06509 0.05480 0.07750 -0.03679
38 1PX -0.02457 0.04598 -0.06164 0.00079 0.12814
39 1PY -0.03081 0.00822 0.08450 0.31183 -0.04135
40 1PZ 0.06365 0.00777 0.07131 -0.02585 0.02099
41 11 C 1S 0.02010 0.05559 0.04987 0.05424 -0.06020
42 1PX -0.01402 0.15436 0.01168 0.05777 0.06338
43 1PY -0.02244 0.01888 0.10239 0.37261 -0.14895
44 1PZ -0.15060 -0.01437 -0.04712 0.01788 -0.02275
45 12 C 1S 0.01588 -0.06745 -0.08593 -0.27860 0.08780
46 1PX 0.00155 0.02073 0.04254 0.13760 -0.01163
47 1PY -0.00277 0.02820 0.07999 0.22795 -0.09382
48 1PZ -0.00413 0.00785 0.02960 0.00241 0.00855
49 13 O 1S -0.00387 0.01488 0.00607 0.03813 0.00408
50 1PX -0.00438 0.01526 0.00117 -0.00498 0.00190
51 1PY 0.00912 -0.04758 -0.03938 -0.15343 0.00463
52 1PZ 0.00496 -0.00407 -0.01246 -0.00013 -0.00701
53 14 C 1S 0.01778 -0.00507 0.03323 -0.00059 -0.25156
54 1PX 0.01932 -0.03091 0.00457 -0.04501 -0.23531
55 1PY 0.01953 -0.00860 0.04447 0.18580 0.02128
56 1PZ -0.39231 -0.03153 -0.02813 -0.00597 -0.01388
57 15 C 1S -0.01427 0.02841 -0.01413 0.08169 0.50408
58 1PX 0.00193 -0.01702 0.01464 -0.01055 -0.06147
59 1PY -0.02970 -0.00324 0.01220 0.09267 -0.02838
60 1PZ 0.38482 0.02582 0.02798 0.01777 0.00103
61 16 H 1S -0.00642 0.07550 0.00722 0.06767 -0.02826
62 17 H 1S 0.00275 -0.02171 -0.01371 -0.09532 0.20824
63 18 H 1S 0.03373 -0.11932 -0.00682 -0.21233 -0.06524
64 19 H 1S 0.00294 0.01167 0.01149 0.08498 0.16909
65 20 H 1S 0.04701 0.37161 -0.44810 0.04409 -0.06935
66 21 H 1S -0.10113 0.47194 0.30629 -0.17207 -0.01098
67 22 H 1S 0.01890 -0.03308 0.06535 -0.06602 -0.12687
68 23 H 1S 0.00010 -0.18907 0.23224 0.11304 0.10245
69 24 H 1S -0.01422 -0.12595 -0.31511 0.16601 0.00561
70 25 H 1S 0.00634 -0.00827 -0.01186 -0.13299 -0.34549
56 57 58 59 60
V V V V V
Eigenvalues -- 0.12600 0.13028 0.13673 0.14287 0.15681
1 1 C 1S 0.42271 -0.21532 -0.01329 -0.20701 0.01441
2 1PX 0.01381 -0.03415 0.04496 -0.10228 0.22768
3 1PY 0.08687 0.08287 -0.21988 0.15363 0.11981
4 1PZ -0.01042 -0.00389 -0.01485 0.00864 0.01523
5 2 C 1S -0.33273 0.15246 0.16660 -0.15486 -0.12231
6 1PX 0.10198 -0.02118 0.10506 -0.30319 0.15450
7 1PY 0.09988 0.02297 -0.16808 -0.02293 0.05001
8 1PZ 0.02351 0.00559 -0.00672 -0.01386 0.01133
9 3 C 1S -0.26979 -0.19949 0.12171 0.01739 0.14134
10 1PX -0.11348 0.27910 -0.01873 0.00904 0.08511
11 1PY 0.10821 0.11565 -0.27490 -0.01057 0.14417
12 1PZ 0.02585 0.03850 -0.02376 0.00121 0.01661
13 4 C 1S 0.00032 0.19206 0.16292 0.00637 -0.12124
14 1PX -0.02120 0.37179 -0.00418 -0.14174 0.05247
15 1PY -0.11016 0.10737 -0.01371 0.00538 0.17850
16 1PZ -0.02359 0.00730 -0.00882 -0.00862 0.01389
17 5 N 1S -0.06165 -0.08069 0.00095 -0.02881 0.07816
18 1PX -0.10099 0.07237 0.02070 0.00309 0.24813
19 1PY 0.03979 -0.03698 -0.00376 -0.12946 0.17893
20 1PZ 0.00155 0.00278 0.00213 -0.00220 0.01320
21 6 S 1S -0.01130 -0.00133 -0.00706 -0.01490 -0.01601
22 1PX -0.02761 -0.00366 -0.02428 -0.04083 -0.03923
23 1PY -0.01821 0.01118 0.02249 -0.01974 -0.03726
24 1PZ 0.00224 -0.00271 -0.00431 0.00388 0.00764
25 7 C 1S -0.01018 -0.00517 0.00697 0.01785 0.01376
26 1PX 0.06047 -0.00545 0.01990 0.03051 0.01697
27 1PY 0.02608 0.01193 0.02750 -0.01607 -0.04041
28 1PZ -0.08240 -0.01195 -0.02219 -0.03215 -0.01526
29 8 C 1S -0.13146 -0.03412 -0.19309 -0.20386 -0.13808
30 1PX -0.14009 0.01590 -0.01902 -0.15763 -0.18514
31 1PY -0.05353 -0.07029 -0.27032 -0.20382 -0.12758
32 1PZ 0.00533 0.00623 0.01834 0.00810 -0.00149
33 9 C 1S 0.04161 0.02918 -0.02033 0.01945 0.04657
34 1PX 0.14231 0.02445 0.04993 0.07516 0.03997
35 1PY -0.06080 -0.04954 -0.09075 0.06914 0.20623
36 1PZ 0.05234 0.01595 0.00284 0.01213 0.00133
37 10 N 1S 0.03244 -0.02715 -0.08012 -0.00948 0.04825
38 1PX -0.16523 -0.02390 -0.17320 -0.11949 0.04641
39 1PY 0.04286 -0.03724 -0.11623 0.13871 0.33619
40 1PZ -0.02437 -0.00223 -0.00384 -0.01215 -0.00739
41 11 C 1S 0.15856 0.11407 0.00969 -0.04814 -0.11020
42 1PX -0.03844 0.02158 -0.27089 -0.13188 0.16382
43 1PY 0.17156 -0.00694 -0.04973 -0.03169 -0.21074
44 1PZ 0.02607 0.00451 0.00158 0.00473 -0.00458
45 12 C 1S -0.16776 0.01155 0.07272 0.03810 0.24838
46 1PX 0.08569 0.15182 -0.03732 -0.02112 -0.02547
47 1PY 0.16167 0.11594 0.00730 -0.01035 -0.04683
48 1PZ -0.00580 0.00984 -0.00826 -0.00819 0.00145
49 13 O 1S 0.00726 -0.00674 -0.04407 -0.02576 -0.05294
50 1PX 0.00332 -0.04473 -0.00009 0.01967 -0.05452
51 1PY -0.06865 -0.03226 0.09246 0.04319 0.13183
52 1PZ 0.00672 -0.00173 0.01003 0.00860 0.00264
53 14 C 1S 0.10405 -0.26226 -0.07877 -0.09744 0.09750
54 1PX -0.04214 0.12463 -0.05841 -0.16672 0.21987
55 1PY 0.06306 0.29583 0.03433 -0.05517 -0.05144
56 1PZ 0.01028 0.02522 0.00227 -0.00771 0.00577
57 15 C 1S 0.13586 0.08490 0.19081 -0.01283 -0.03870
58 1PX 0.14180 -0.03580 0.04005 -0.26148 0.26590
59 1PY -0.06469 0.20037 0.09591 -0.11646 -0.07068
60 1PZ -0.00861 0.00704 0.00577 -0.01418 0.00218
61 16 H 1S -0.26405 0.25131 -0.20758 0.31143 0.04226
62 17 H 1S 0.20093 -0.09100 -0.26277 0.38449 -0.04641
63 18 H 1S 0.22764 0.41761 -0.28275 -0.02085 0.04897
64 19 H 1S 0.05524 0.04119 -0.00549 0.11591 -0.29028
65 20 H 1S 0.08000 0.01437 0.01642 0.01539 0.00150
66 21 H 1S 0.01316 0.00500 0.01219 -0.01972 -0.02826
67 22 H 1S 0.18339 0.09561 0.43710 0.37088 0.21331
68 23 H 1S -0.15890 -0.07996 -0.02545 -0.02283 0.02888
69 24 H 1S -0.02522 -0.03725 -0.00834 0.01244 0.03101
70 25 H 1S -0.17270 -0.18981 -0.22994 0.25388 -0.08742
61 62 63 64 65
V V V V V
Eigenvalues -- 0.16553 0.16668 0.17806 0.18690 0.20051
1 1 C 1S -0.18384 0.00244 0.19724 0.09518 -0.07729
2 1PX -0.11595 0.11344 -0.17159 -0.23595 -0.32300
3 1PY 0.29666 0.15458 0.08948 0.05948 -0.18380
4 1PZ 0.01704 0.01695 0.00148 -0.00329 -0.02339
5 2 C 1S 0.01984 -0.19132 0.15678 0.10495 0.06478
6 1PX 0.03477 -0.18870 0.09382 -0.17378 -0.32138
7 1PY -0.08569 0.18271 0.30071 0.21504 -0.24682
8 1PZ -0.00389 0.00514 0.02115 0.00642 -0.02866
9 3 C 1S -0.06314 0.13481 0.00573 -0.03863 -0.14616
10 1PX 0.08243 -0.12102 -0.31173 -0.35306 -0.12276
11 1PY 0.03788 -0.16860 0.31133 -0.05235 -0.13127
12 1PZ 0.00937 -0.02166 0.00948 -0.02004 -0.01986
13 4 C 1S -0.04661 0.20612 -0.13277 -0.05777 -0.07743
14 1PX -0.35110 0.04584 -0.07174 0.19134 0.15019
15 1PY -0.12194 0.21762 0.25717 0.02151 -0.31243
16 1PZ -0.02311 0.01591 0.02309 0.00716 -0.00992
17 5 N 1S 0.05637 -0.00963 0.04647 0.01109 -0.00133
18 1PX -0.18825 0.05957 -0.09521 0.12536 0.14875
19 1PY 0.17448 0.24816 -0.01110 0.05031 0.08587
20 1PZ -0.00189 0.01167 -0.00540 0.00702 0.00868
21 6 S 1S 0.00360 0.00944 -0.00186 -0.00064 -0.00364
22 1PX 0.00889 0.01943 -0.00728 0.00091 -0.00771
23 1PY 0.00838 0.04294 0.03083 -0.03433 0.00927
24 1PZ -0.00224 -0.00661 -0.00335 0.00424 -0.00037
25 7 C 1S -0.00252 -0.01018 -0.00912 0.01133 -0.00729
26 1PX -0.00166 -0.03038 -0.03756 0.03924 -0.02043
27 1PY 0.01230 0.02338 -0.00130 -0.00339 -0.00772
28 1PZ 0.00089 0.01370 0.00916 -0.01143 0.00648
29 8 C 1S 0.01879 0.08400 -0.00802 -0.02931 0.00995
30 1PX 0.03366 0.20685 0.14826 -0.18354 0.06742
31 1PY 0.02927 -0.08258 -0.28928 0.26461 -0.17186
32 1PZ 0.00119 0.01337 0.02214 -0.02338 0.01209
33 9 C 1S -0.01030 -0.04280 0.00354 0.00760 0.01703
34 1PX -0.00086 -0.06295 -0.06367 0.07572 -0.04351
35 1PY -0.07066 -0.12668 0.01515 0.01470 0.07127
36 1PZ 0.00507 -0.00439 0.00252 -0.00154 -0.00205
37 10 N 1S -0.01044 -0.07039 -0.03190 0.02272 0.04051
38 1PX -0.04643 0.11361 0.31242 -0.35020 0.31994
39 1PY -0.10017 -0.28132 -0.05974 0.12090 0.07871
40 1PZ -0.00094 0.01263 0.01291 -0.01260 0.00706
41 11 C 1S -0.08418 -0.00863 -0.11984 0.10893 0.03345
42 1PX -0.15245 -0.14295 0.10422 -0.08286 0.39097
43 1PY 0.04925 0.20490 0.06122 -0.26256 0.06390
44 1PZ 0.00337 -0.00219 -0.00552 -0.00432 0.00469
45 12 C 1S -0.04900 0.00784 -0.07502 0.16652 -0.01569
46 1PX -0.19932 0.09084 -0.09331 -0.02052 0.12664
47 1PY -0.09328 0.15025 -0.07267 -0.00957 0.06199
48 1PZ -0.01646 0.01289 -0.00399 -0.00227 0.01236
49 13 O 1S -0.00241 -0.01993 0.00741 -0.02943 0.00917
50 1PX 0.04019 -0.07318 0.08357 -0.08074 0.00435
51 1PY 0.05538 0.02532 -0.00692 0.08090 -0.05128
52 1PZ 0.00521 -0.00380 0.00378 -0.00123 -0.00256
53 14 C 1S 0.26765 0.03594 -0.07857 -0.07335 0.09135
54 1PX -0.14049 0.21748 -0.09110 -0.08249 -0.05152
55 1PY -0.10967 0.25186 -0.02264 -0.00865 -0.07251
56 1PZ -0.00900 0.01972 -0.00726 -0.00379 -0.00688
57 15 C 1S 0.13799 -0.09039 -0.07390 -0.00322 0.08216
58 1PX 0.28730 0.14851 -0.19132 -0.02767 0.19760
59 1PY 0.16673 -0.00648 0.31705 0.36278 0.03883
60 1PZ 0.01826 0.00479 0.01430 0.02151 0.00955
61 16 H 1S 0.38678 0.09936 -0.00133 0.04320 -0.02995
62 17 H 1S -0.06365 0.31381 -0.09950 0.11938 0.14939
63 18 H 1S 0.09583 -0.24410 0.01055 -0.18170 -0.05461
64 19 H 1S -0.06816 -0.21417 0.02488 -0.08662 -0.10876
65 20 H 1S 0.00191 -0.00442 -0.00351 0.00375 -0.00246
66 21 H 1S 0.00725 0.01230 -0.00356 0.00053 -0.00341
67 22 H 1S -0.03326 -0.00041 0.25175 -0.19811 0.12208
68 23 H 1S -0.02966 0.01876 0.01896 -0.01432 0.03127
69 24 H 1S -0.01491 -0.00463 0.00615 0.00071 0.01356
70 25 H 1S -0.34881 -0.03265 -0.02944 -0.18142 -0.15736
66 67 68 69 70
V V V V V
Eigenvalues -- 0.20546 0.21180 0.23182 0.23952 0.28134
1 1 C 1S -0.01286 0.07825 -0.00177 0.04008 -0.00107
2 1PX -0.17733 -0.19601 0.36042 0.04402 -0.00527
3 1PY -0.19113 0.41846 0.06406 0.17494 -0.00155
4 1PZ -0.02111 0.02382 0.01862 0.01489 -0.00031
5 2 C 1S 0.05782 -0.06197 0.01214 -0.05728 0.00072
6 1PX -0.01775 0.38866 0.05446 0.19655 -0.00943
7 1PY -0.22618 -0.15308 0.37904 0.01095 -0.00348
8 1PZ -0.01587 0.00384 0.02662 0.00765 -0.00055
9 3 C 1S -0.00027 -0.09072 0.02274 -0.06597 -0.00472
10 1PX -0.00928 -0.28599 0.27351 -0.03213 -0.00670
11 1PY 0.32622 -0.13967 -0.20465 -0.21961 -0.01070
12 1PZ 0.02723 -0.02442 -0.00628 -0.01992 -0.00124
13 4 C 1S -0.09061 0.03664 -0.03137 0.02310 -0.00839
14 1PX -0.21473 0.02999 -0.14365 0.25272 0.03084
15 1PY 0.16117 -0.04718 -0.32429 -0.21438 -0.01591
16 1PZ 0.00518 -0.00098 -0.02590 -0.00592 0.00054
17 5 N 1S -0.03373 -0.02385 -0.00957 -0.02517 0.04812
18 1PX 0.24335 0.28650 0.26999 -0.26426 -0.17685
19 1PY 0.32735 -0.17496 0.00541 0.38333 -0.23759
20 1PZ 0.02263 0.00506 0.01071 0.00446 -0.01782
21 6 S 1S 0.00288 0.00082 0.00005 -0.00163 -0.00016
22 1PX 0.00587 0.00155 0.00034 -0.00259 -0.00007
23 1PY 0.00315 0.00321 0.00301 -0.00223 0.00088
24 1PZ -0.00090 -0.00039 -0.00037 0.00045 -0.00019
25 7 C 1S 0.00022 -0.00068 -0.00179 -0.00096 -0.00086
26 1PX 0.00046 -0.00175 -0.00413 -0.00097 -0.00169
27 1PY 0.00558 0.00163 0.00022 -0.00280 0.00048
28 1PZ -0.00002 0.00075 0.00162 0.00058 0.00076
29 8 C 1S 0.02770 0.01620 0.01628 -0.00736 0.01532
30 1PX 0.01947 0.02273 0.02527 -0.01173 0.00948
31 1PY 0.05008 -0.00380 -0.02512 -0.02125 -0.00895
32 1PZ -0.00183 0.00116 0.00274 0.00047 0.00082
33 9 C 1S -0.01127 -0.00410 -0.00096 0.00983 0.00044
34 1PX 0.00059 -0.00468 -0.01189 -0.00269 -0.00676
35 1PY -0.04724 -0.01036 0.00261 0.03147 0.00251
36 1PZ 0.00288 -0.00058 -0.00051 -0.00141 -0.00020
37 10 N 1S -0.01739 -0.00347 0.01400 0.02614 0.02299
38 1PX -0.05704 0.02606 0.08107 0.06196 0.07115
39 1PY -0.08369 -0.02934 -0.00822 0.06802 0.00019
40 1PZ -0.00038 0.00115 0.00110 0.00021 -0.00011
41 11 C 1S 0.00100 0.05491 0.03218 0.02563 0.05907
42 1PX -0.14671 0.00955 0.08116 0.20126 0.14283
43 1PY 0.12441 0.10753 0.13553 -0.12964 0.10817
44 1PZ 0.00069 0.00211 0.00622 0.00086 0.00754
45 12 C 1S 0.16662 0.04928 0.06288 -0.02132 0.14339
46 1PX 0.09248 0.25505 0.17485 -0.24735 -0.45371
47 1PY 0.24183 0.15877 0.17317 -0.08070 0.52018
48 1PZ 0.01572 0.02023 0.01687 -0.01546 -0.00070
49 13 O 1S -0.06982 -0.00138 -0.02069 -0.01942 -0.21507
50 1PX -0.18115 -0.06550 -0.08331 0.01494 -0.33129
51 1PY 0.12558 -0.05118 0.00275 0.08283 0.41786
52 1PZ -0.00452 -0.00596 -0.00439 0.00449 0.00177
53 14 C 1S 0.01450 -0.09806 -0.01250 0.03460 -0.02402
54 1PX -0.30223 0.04885 -0.31151 -0.27385 0.09050
55 1PY 0.10406 -0.15539 -0.21698 0.40663 -0.06362
56 1PZ -0.00465 -0.00716 -0.02129 0.01387 -0.00045
57 15 C 1S 0.12403 0.06595 -0.01715 0.07731 -0.02054
58 1PX -0.21256 -0.03356 -0.20529 -0.27761 0.04875
59 1PY -0.12744 -0.20349 0.30934 -0.12493 0.00199
60 1PZ -0.01379 -0.01327 0.01145 -0.01644 0.00165
61 16 H 1S -0.09109 0.27665 -0.02012 0.07730 0.00038
62 17 H 1S -0.05588 -0.25706 0.02294 -0.08896 0.00373
63 18 H 1S 0.15567 -0.15222 0.01096 -0.07724 -0.00418
64 19 H 1S -0.29185 0.01647 -0.08880 -0.12900 0.14838
65 20 H 1S 0.00052 -0.00016 -0.00042 -0.00023 -0.00015
66 21 H 1S 0.00210 0.00078 0.00014 -0.00060 0.00014
67 22 H 1S -0.07277 -0.01349 -0.00001 0.01848 -0.03034
68 23 H 1S -0.01987 0.00611 0.00521 0.01020 0.00276
69 24 H 1S -0.01026 0.00302 0.00136 0.00527 0.00095
70 25 H 1S 0.11190 0.08230 -0.03975 0.13898 -0.01178[/cut]
Хотя не, удобнее не стало... Просто докх формат на любителя.
[cut]Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -1.52487 -1.42878 -1.34433 -1.22391 -1.14575
1 1 C 1S 0.18811 -0.20832 -0.23801 0.31008 -0.15831
2 1PX -0.02166 0.00772 0.00864 0.01635 0.06204
3 1PY 0.04699 -0.05327 -0.04671 0.04620 0.00935
4 1PZ 0.00242 -0.00317 -0.00283 0.00359 0.00300
5 2 C 1S 0.17990 -0.22394 -0.22767 0.30321 0.04814
6 1PX -0.04861 0.05224 0.04895 -0.04817 0.01971
7 1PY 0.01571 -0.01873 -0.00157 -0.02062 0.07619
8 1PZ -0.00096 0.00099 0.00197 -0.00355 0.00561
9 3 C 1S 0.23567 -0.17843 -0.19697 0.14569 -0.25666
10 1PX 0.01562 -0.05016 -0.04709 0.08529 0.00013
11 1PY 0.05073 -0.03734 -0.01022 -0.03716 -0.00740
12 1PZ 0.00459 -0.00380 -0.00284 0.00055 -0.00051
13 4 C 1S 0.34072 -0.19527 -0.06049 -0.17153 -0.15076
14 1PX 0.01163 -0.07007 -0.05508 0.06456 0.07199
15 1PY 0.03341 -0.01456 0.07454 -0.13203 0.09568
16 1PZ 0.00153 -0.00138 0.00258 -0.00556 0.00892
17 5 N 1S 0.22369 -0.15083 0.17802 -0.28827 0.30782
18 1PX -0.02774 -0.00404 -0.06993 0.02621 0.03231
19 1PY -0.06120 0.04481 0.00855 0.09934 -0.02854
20 1PZ -0.00537 0.00306 -0.00368 0.00719 -0.00244
21 6 S 1S 0.12089 0.23129 -0.07388 0.06487 0.15970
22 1PX 0.08523 0.14576 -0.03697 0.02588 0.02684
23 1PY -0.02241 -0.05174 0.03709 -0.01861 -0.12159
24 1PZ 0.01255 0.02592 -0.01175 0.00869 0.03765
25 7 C 1S 0.18155 0.34088 -0.15102 0.09211 0.37939
26 1PX 0.03678 0.05433 -0.02197 0.00216 -0.00010
27 1PY 0.02699 0.04867 -0.01203 0.00788 0.00330
28 1PZ -0.01570 -0.02799 0.01063 -0.00503 -0.01160
29 8 C 1S 0.21017 0.29648 -0.00249 0.02203 -0.17631
30 1PX 0.04484 0.03082 0.02734 -0.02744 -0.12603
31 1PY -0.05535 -0.10239 0.04248 -0.00373 -0.00741
32 1PZ 0.00602 0.00980 -0.00236 0.00097 0.00326
33 9 C 1S 0.25732 0.37021 -0.15053 0.02917 0.10266
34 1PX -0.00802 -0.05993 0.02513 -0.03457 -0.12609
35 1PY 0.04918 0.06441 -0.00500 -0.01607 -0.07690
36 1PZ 0.00616 0.01221 -0.00729 0.00535 0.02710
37 10 N 1S 0.27871 0.30458 -0.00635 -0.07479 -0.32348
38 1PX -0.00198 -0.08963 0.04388 -0.06111 -0.07824
39 1PY -0.00533 -0.03630 0.06534 -0.01744 -0.09945
40 1PZ 0.00022 -0.00018 -0.00130 0.00021 0.01079
41 11 C 1S 0.33798 0.01210 0.14850 -0.27026 -0.29292
42 1PX 0.01429 -0.10673 -0.00520 -0.07060 0.12535
43 1PY 0.00166 -0.02441 0.08932 -0.00671 0.06351
44 1PZ 0.00290 -0.00186 0.00317 -0.00426 0.00524
45 12 C 1S 0.28363 -0.06659 0.44004 -0.03129 0.04417
46 1PX 0.00978 -0.05472 -0.09632 -0.21176 0.10803
47 1PY -0.03095 0.00933 0.13943 0.23945 0.08022
48 1PZ -0.00023 -0.00164 0.00175 -0.00056 0.00749
49 13 O 1S 0.16038 -0.00039 0.60339 0.53461 0.04858
50 1PX 0.03557 -0.01670 0.10601 0.04412 0.04248
51 1PY -0.05845 -0.00277 -0.13542 -0.06292 0.01858
52 1PZ -0.00073 -0.00087 -0.00065 -0.00074 0.00271
53 14 C 1S 0.31858 -0.27124 -0.03477 -0.19428 0.25328
54 1PX -0.04327 -0.00288 -0.06895 0.13668 0.05110
55 1PY -0.01874 0.02416 0.07342 -0.09244 0.10164
56 1PZ -0.00337 0.00217 0.00152 -0.00001 0.00650
57 15 C 1S 0.20757 -0.23889 -0.16620 0.12814 0.23487
58 1PX -0.05024 0.04437 0.00969 0.03801 -0.03406
59 1PY -0.02490 0.03480 0.05490 -0.08870 0.03577
60 1PZ -0.00336 0.00380 0.00369 -0.00418 0.00086
61 16 H 1S 0.06106 -0.06819 -0.08440 0.11987 -0.06798
62 17 H 1S 0.05729 -0.07466 -0.07949 0.11626 0.02174
63 18 H 1S 0.09388 -0.03932 -0.07499 0.05130 -0.11309
64 19 H 1S 0.08177 -0.05701 0.07580 -0.07604 0.13922
65 20 H 1S 0.07085 0.13170 -0.05903 0.03657 0.15707
66 21 H 1S 0.06480 0.12394 -0.05889 0.03745 0.16730
67 22 H 1S 0.07863 0.08103 0.04940 0.02595 -0.08573
68 23 H 1S 0.11399 0.12516 -0.06391 0.00667 0.01634
69 24 H 1S 0.10490 0.13711 -0.06043 0.01050 0.03199
70 25 H 1S 0.06976 -0.08153 -0.05118 0.03822 0.10882
6 7 8 9 10
O O O O O
Eigenvalues -- -1.11355 -1.02882 -0.96689 -0.93614 -0.83113
1 1 C 1S -0.06104 0.16352 0.36474 -0.02222 -0.05503
2 1PX 0.10692 -0.10606 0.09665 0.12995 0.14935
3 1PY 0.03354 -0.02765 -0.03096 0.03934 0.04224
4 1PZ 0.00603 -0.00618 0.00100 0.00748 0.00881
5 2 C 1S 0.21858 -0.17133 0.23721 0.22666 0.20761
6 1PX 0.01143 -0.03574 0.00088 0.02895 0.05162
7 1PY 0.07735 -0.10555 -0.17190 0.01325 -0.02023
8 1PZ 0.00511 -0.00806 -0.01182 0.00172 0.00049
9 3 C 1S -0.29384 0.26651 -0.06899 -0.20402 -0.15889
10 1PX 0.03685 0.04548 0.11905 -0.00777 -0.06330
11 1PY -0.01752 -0.00142 -0.16033 0.03659 0.06306
12 1PZ -0.00093 -0.00003 -0.00756 0.00204 0.00305
13 4 C 1S -0.22959 0.12449 -0.34015 0.07322 0.14698
14 1PX 0.03744 0.05720 -0.07628 -0.11475 -0.08015
15 1PY 0.07317 -0.04502 0.03098 0.11562 0.10299
16 1PZ 0.00583 -0.00440 0.00034 0.00375 0.00333
17 5 N 1S 0.04887 0.10940 0.35519 -0.29786 -0.06154
18 1PX 0.04876 -0.04861 -0.12575 -0.11198 -0.13205
19 1PY -0.00518 -0.01222 0.07196 -0.03943 -0.03081
20 1PZ 0.00126 -0.00364 -0.00431 -0.00325 -0.00652
21 6 S 1S 0.16523 0.43798 -0.11922 0.15769 0.32325
22 1PX 0.11232 0.13917 -0.03228 -0.03329 0.09730
23 1PY 0.11459 0.01136 -0.01494 -0.12582 0.15151
24 1PZ -0.01226 0.03003 -0.00440 0.04877 -0.04738
25 7 C 1S -0.20856 0.11115 0.00561 0.28274 -0.29517
26 1PX -0.04767 -0.11656 0.03158 -0.12307 0.07761
27 1PY 0.06345 0.07910 -0.02407 -0.01852 0.13068
28 1PZ -0.00076 -0.00121 0.00046 0.02987 -0.08175
29 8 C 1S 0.45509 0.27626 -0.05757 -0.13790 0.01102
30 1PX 0.06477 -0.13073 0.05598 -0.03799 -0.30664
31 1PY -0.05955 -0.02670 -0.00398 0.07512 -0.03374
32 1PZ 0.00361 0.00434 0.00147 0.00799 -0.02562
33 9 C 1S -0.25308 -0.33677 0.07329 -0.23705 0.23073
34 1PX -0.00497 -0.10191 -0.00078 -0.08301 0.11866
35 1PY 0.08301 -0.04176 0.00141 -0.08567 0.06531
36 1PZ -0.02066 0.00948 0.00031 0.03811 -0.06726
37 10 N 1S 0.21473 -0.23690 0.05889 -0.10947 -0.17798
38 1PX -0.14162 -0.15479 0.00987 0.21331 -0.03966
39 1PY 0.17297 0.12489 0.00297 0.13537 -0.29563
40 1PZ -0.01445 -0.00234 0.00148 0.01843 -0.01411
41 11 C 1S -0.04787 -0.13384 0.02271 0.40059 -0.00661
42 1PX -0.10571 0.14086 -0.06316 0.00890 0.25573
43 1PY 0.06865 0.07319 0.11716 0.07680 -0.05191
44 1PZ -0.00275 0.00090 0.00484 0.00811 -0.00012
45 12 C 1S -0.03404 0.04749 0.24394 0.15214 0.05026
46 1PX -0.00306 0.07681 0.17924 -0.09069 0.08633
47 1PY -0.03225 -0.00265 -0.03848 -0.18676 0.00461
48 1PZ -0.00177 0.00207 0.00822 -0.00935 0.00232
49 13 O 1S -0.09788 -0.04090 -0.20654 -0.08512 0.03041
50 1PX -0.03101 0.00341 0.06694 -0.02349 0.02161
51 1PY -0.00081 0.00570 -0.02337 -0.06466 0.02832
52 1PZ -0.00188 -0.00022 0.00273 -0.00281 0.00134
53 14 C 1S 0.10692 -0.02371 -0.27039 -0.15142 -0.09392
54 1PX 0.12052 -0.13139 -0.08184 -0.04919 -0.15207
55 1PY 0.04033 0.00519 0.17349 -0.11726 -0.07339
56 1PZ 0.00598 -0.00513 0.00594 -0.00688 -0.00880
57 15 C 1S 0.30508 -0.28721 -0.21931 0.03462 -0.07512
58 1PX 0.00626 -0.02769 0.11672 0.08789 0.09567
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64 19 H 1S 0.03533 0.02591 0.15466 -0.18543 -0.08666
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11 12 13 14 15
O O O O O
Eigenvalues -- -0.80117 -0.77387 -0.75198 -0.72653 -0.68754
1 1 C 1S -0.07276 -0.25268 -0.14812 0.09114 -0.02623
2 1PX -0.09904 -0.13016 0.08670 -0.15926 -0.08640
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11 1PY -0.07243 0.04002 0.21783 -0.07511 -0.26367
12 1PZ -0.00808 -0.00253 0.01249 -0.00106 -0.02794
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54 1PX 0.19746 0.07949 -0.10670 0.11786 -0.09679
55 1PY 0.12281 -0.13347 -0.09513 -0.15862 0.25352
56 1PZ 0.01329 -0.00633 -0.00930 -0.00488 0.01099
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58 1PX 0.07206 0.16358 0.09465 -0.12749 0.27262
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63 18 H 1S 0.14961 0.14795 -0.07361 -0.04125 0.22760
64 19 H 1S 0.19835 0.01672 0.13857 -0.16564 -0.14032
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68 23 H 1S 0.02128 0.07533 -0.16446 -0.11504 -0.05444
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16 17 18 19 20
O O O O O
Eigenvalues -- -0.66256 -0.62146 -0.61877 -0.60094 -0.58539
1 1 C 1S 0.03360 0.14580 0.10858 -0.00800 -0.04222
2 1PX -0.01597 0.17029 -0.20344 0.21389 -0.05665
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4 1PZ 0.00670 -0.00841 -0.01548 -0.00729 -0.01672
5 2 C 1S -0.03566 -0.14133 -0.11553 -0.03414 0.03752
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11 1PY -0.02180 0.04507 -0.14258 -0.03294 0.05761
12 1PZ 0.02066 -0.00545 -0.00969 -0.01058 -0.02818
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22 1PX 0.04745 0.11317 0.00365 -0.10964 0.07967
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24 1PZ 0.14548 -0.03471 -0.03272 0.02530 -0.01005
25 7 C 1S 0.02177 0.04984 0.05098 -0.04193 0.09528
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29 8 C 1S 0.05385 0.06729 0.10429 0.06088 0.06855
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42 1PX 0.01776 0.24885 0.06433 -0.01526 -0.05052
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46 1PX 0.03116 -0.08877 0.36008 0.12249 -0.16657
47 1PY 0.02323 0.08565 0.05898 0.24605 0.06596
48 1PZ 0.05110 -0.02068 -0.00279 0.00542 -0.09945
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50 1PX 0.02666 0.11064 -0.04247 0.26231 0.06336
51 1PY -0.01651 -0.10781 0.32957 -0.06533 -0.29084
52 1PZ 0.02824 -0.01270 -0.00438 0.00249 -0.08245
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54 1PX 0.03451 0.26950 -0.03818 0.05171 -0.09102
55 1PY -0.04599 -0.11206 -0.15829 -0.07365 0.13367
56 1PZ 0.02160 -0.00667 -0.01960 -0.00429 -0.05021
57 15 C 1S 0.02831 0.09472 0.13691 0.00660 -0.05201
58 1PX -0.03678 -0.11250 0.06572 -0.10197 0.08506
59 1PY 0.00437 0.24640 -0.08731 0.17586 0.02087
60 1PZ 0.00741 0.00700 -0.00704 0.00673 -0.02059
61 16 H 1S 0.01758 0.21355 0.05471 0.18343 -0.05750
62 17 H 1S -0.04762 -0.07370 -0.17974 0.11093 0.09323
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64 19 H 1S -0.02115 0.23585 -0.06275 -0.19229 -0.08138
65 20 H 1S 0.27963 -0.03164 0.04619 0.11495 0.11821
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67 22 H 1S 0.05799 0.00474 0.13944 0.00553 0.18666
68 23 H 1S 0.21043 -0.13245 -0.09523 0.15032 -0.25035
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21 22 23 24 25
O O O O O
Eigenvalues -- -0.57278 -0.56581 -0.55803 -0.54690 -0.54039
1 1 C 1S 0.00448 0.00977 0.00591 0.12380 0.08857
2 1PX -0.01485 -0.23496 0.04488 -0.05947 -0.04839
3 1PY 0.12603 -0.20700 0.09943 0.02186 0.28258
4 1PZ -0.00917 -0.00453 0.07981 0.00526 0.01620
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7 1PY 0.07239 0.23040 -0.05799 -0.12568 0.01371
8 1PZ -0.01913 0.04095 0.06574 -0.00354 -0.01476
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11 1PY -0.08976 -0.15252 0.03038 0.36320 0.03822
12 1PZ -0.03699 0.02909 0.11388 0.04801 0.00686
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15 1PY 0.09375 0.30444 -0.08846 -0.15153 -0.01453
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19 1PY 0.17149 0.16523 -0.03324 0.02220 -0.24718
20 1PZ -0.06257 0.08922 0.29076 -0.00117 -0.03251
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23 1PY -0.05078 -0.00835 -0.02766 -0.04548 0.12014
24 1PZ 0.07924 -0.00914 -0.02059 0.05093 -0.06922
25 7 C 1S -0.05615 -0.02562 -0.00250 -0.04629 -0.02181
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51 1PY -0.06252 -0.26863 -0.04842 0.02946 -0.13871
52 1PZ -0.09619 0.07617 0.31347 -0.00782 -0.02284
53 14 C 1S -0.06707 0.03956 -0.04017 -0.14224 -0.05840
54 1PX 0.07511 -0.28027 0.07168 -0.12720 -0.06152
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56 1PZ -0.06246 0.04786 0.24706 -0.00187 -0.00386
57 15 C 1S 0.00190 -0.03837 0.01208 0.04222 0.03660
58 1PX -0.07616 0.18933 -0.03982 0.32422 0.13158
59 1PY -0.14928 -0.16029 0.02339 0.33031 0.00418
60 1PZ -0.04164 0.02899 0.11980 0.03123 -0.00619
61 16 H 1S -0.09001 0.10749 -0.06400 0.03847 -0.17327
62 17 H 1S -0.12009 0.08160 -0.05187 0.00168 -0.20820
63 18 H 1S 0.05242 -0.04993 0.00351 -0.35582 -0.09943
64 19 H 1S 0.20392 0.20274 -0.01091 0.03150 -0.16003
65 20 H 1S 0.20744 -0.04573 -0.10689 0.07023 -0.01366
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68 23 H 1S 0.11432 0.05825 -0.03880 0.06521 0.09655
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26 27 28 29 30
O O O O O
Eigenvalues -- -0.52967 -0.51716 -0.49248 -0.48200 -0.48064
1 1 C 1S -0.00016 0.03580 -0.00779 0.03863 0.05046
2 1PX -0.01135 0.05053 -0.02705 0.17548 0.20187
3 1PY 0.01095 0.05076 0.02623 -0.16367 -0.28258
4 1PZ 0.04965 -0.00792 -0.12549 -0.25745 0.15902
5 2 C 1S 0.01060 -0.00165 0.00511 -0.04267 -0.05528
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7 1PY 0.01394 0.03402 -0.01071 0.18317 0.23405
8 1PZ 0.06142 -0.01954 -0.14172 -0.24629 0.17744
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12 1PZ 0.05624 -0.01866 -0.12139 -0.25112 0.17997
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22 1PX 0.10918 -0.18643 0.20837 -0.05734 0.09351
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24 1PZ 0.13628 0.16555 0.27925 -0.06364 0.04985
25 7 C 1S 0.01681 0.01726 -0.00992 -0.00381 0.00093
26 1PX 0.08811 -0.03595 -0.12103 0.04373 -0.02641
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28 1PZ 0.37164 -0.10628 -0.01260 0.02248 0.00073
29 8 C 1S 0.00157 0.00265 0.04747 -0.02493 -0.00363
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54 1PX -0.01259 -0.02377 0.01618 -0.08954 -0.11979
55 1PY 0.02637 0.08585 0.00809 0.04429 0.04384
56 1PZ 0.17445 -0.03197 -0.21783 -0.24694 0.16113
57 15 C 1S -0.00123 0.03835 -0.01361 0.05973 0.07816
58 1PX -0.00967 0.03399 -0.00724 0.11435 0.12003
59 1PY -0.03278 -0.04076 0.03225 -0.14771 -0.24904
60 1PZ 0.09483 -0.02398 -0.17139 -0.26196 0.16155
61 16 H 1S -0.01323 -0.00729 -0.02553 0.21465 0.30506
62 17 H 1S -0.01284 -0.13228 0.04101 -0.20736 -0.26460
63 18 H 1S 0.01244 0.02545 -0.00808 -0.00044 -0.02187
64 19 H 1S -0.03665 -0.07468 0.00345 -0.01370 -0.02624
65 20 H 1S 0.29623 -0.09959 0.00035 0.01647 0.00570
66 21 H 1S -0.31115 -0.19713 0.03016 0.01090 0.01958
67 22 H 1S -0.06294 0.29537 -0.07213 -0.01043 -0.04648
68 23 H 1S -0.17206 -0.01419 -0.12752 0.00055 -0.02998
69 24 H 1S 0.28299 0.03039 0.24243 -0.03756 0.04804
70 25 H 1S -0.02113 0.01413 -0.00234 -0.00046 -0.02560
31 32 33 34 35
O O O O O
Eigenvalues -- -0.46235 -0.45813 -0.40539 -0.39702 -0.38690
1 1 C 1S 0.00751 -0.00913 0.00031 0.00097 -0.00359
2 1PX 0.02298 0.25392 0.01198 -0.00336 0.02802
3 1PY 0.02084 0.23983 0.03101 -0.01254 -0.02224
4 1PZ -0.00810 0.03207 -0.44832 0.15125 -0.01289
5 2 C 1S -0.00946 -0.00061 -0.00118 0.00032 0.00680
6 1PX -0.02336 -0.26458 0.01357 -0.01411 -0.01993
7 1PY -0.02233 -0.22378 0.01817 -0.01877 0.04104
8 1PZ -0.00892 -0.01410 -0.25003 0.32659 -0.02157
9 3 C 1S -0.01997 0.00996 -0.00164 -0.00052 0.01605
10 1PX 0.00493 -0.21990 0.02108 0.00321 -0.03397
11 1PY -0.00063 -0.24878 0.03637 0.01285 0.04925
12 1PZ -0.01357 -0.02828 -0.36268 -0.12350 0.01103
13 4 C 1S -0.01028 -0.01593 0.00076 -0.00459 -0.01731
14 1PX 0.07619 0.20686 0.00013 0.01841 0.06181
15 1PY 0.02902 0.26502 -0.00130 0.02033 -0.04018
16 1PZ -0.02631 0.03781 -0.05715 -0.32488 0.02203
17 5 N 1S 0.00095 -0.03476 0.00936 -0.00772 -0.14039
18 1PX -0.00707 -0.00582 -0.02286 0.01361 0.25470
19 1PY 0.01176 0.11241 -0.02191 -0.00364 -0.01527
20 1PZ 0.04395 0.00348 0.53277 0.08473 0.00870
21 6 S 1S -0.34037 0.02343 0.00061 0.01002 -0.00744
22 1PX 0.53390 -0.02457 -0.00700 -0.07837 -0.04767
23 1PY -0.31530 0.06978 0.01776 0.13681 -0.03475
24 1PZ 0.02618 -0.00892 0.06814 0.49266 -0.02971
25 7 C 1S 0.06047 0.00885 -0.00286 -0.00829 0.00519
26 1PX -0.24608 0.05407 -0.00172 0.00996 -0.03366
27 1PY 0.29558 -0.03901 -0.00882 -0.05385 0.02786
28 1PZ -0.17923 0.01675 -0.01668 -0.11109 -0.00369
29 8 C 1S 0.09891 -0.02685 -0.00144 -0.00186 0.05078
30 1PX -0.15829 -0.03639 -0.00368 -0.01851 0.00802
31 1PY -0.08401 0.00697 -0.00410 0.01421 0.15098
32 1PZ -0.15162 0.01644 0.04461 0.27504 -0.04337
33 9 C 1S -0.05049 -0.02086 0.00493 0.02509 0.03581
34 1PX 0.22301 -0.07084 0.00296 -0.02014 0.02237
35 1PY -0.07772 0.04170 -0.00462 0.00591 0.09019
36 1PZ 0.14449 -0.03445 0.01362 0.06074 0.00256
37 10 N 1S -0.09507 0.05624 0.00182 0.01409 -0.04099
38 1PX 0.10992 0.05591 -0.00259 -0.00879 -0.03449
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40 1PZ -0.15771 0.02340 0.00648 -0.12706 0.00800
41 11 C 1S 0.00858 -0.04872 0.00151 0.01036 0.10297
42 1PX -0.07598 -0.09664 0.00235 0.00920 0.02444
43 1PY 0.01545 0.06675 0.00133 0.03437 0.27861
44 1PZ -0.07958 0.01714 -0.06976 -0.44363 0.03901
45 12 C 1S -0.00547 -0.03756 -0.00023 0.00005 0.00824
46 1PX -0.00563 -0.02930 0.00284 -0.00660 -0.05615
47 1PY -0.00842 0.00645 0.00238 -0.00782 -0.07113
48 1PZ 0.05141 -0.02088 -0.07293 0.03517 -0.00709
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50 1PX -0.00927 -0.00682 0.01499 0.03390 0.65411
51 1PY 0.00731 0.00449 0.01417 0.02991 0.54748
52 1PZ 0.08273 -0.03480 -0.37027 0.23004 0.03830
53 14 C 1S 0.00384 -0.00376 -0.00169 0.00152 0.00984
54 1PX -0.05945 -0.28497 -0.00668 -0.00681 -0.02852
55 1PY -0.03967 -0.19485 -0.02006 -0.00018 0.07894
56 1PZ 0.00212 -0.00184 0.38597 0.04610 0.00621
57 15 C 1S -0.00137 0.00839 -0.00018 -0.00109 -0.01867
58 1PX 0.05172 0.24343 -0.00631 -0.00387 0.04391
59 1PY 0.02714 0.18146 -0.00540 -0.01910 -0.04291
60 1PZ 0.00118 0.03368 0.08837 0.27908 -0.01785
61 16 H 1S -0.00738 -0.15564 0.00200 0.00249 0.02979
62 17 H 1S -0.02141 -0.18128 0.00348 -0.00317 -0.02766
63 18 H 1S 0.00936 0.31572 -0.00533 0.00039 -0.00350
64 19 H 1S 0.01342 0.10216 -0.00466 0.00676 0.09635
65 20 H 1S -0.13528 0.01959 -0.01796 -0.11675 0.00026
66 21 H 1S -0.01525 0.00533 0.01351 0.08420 -0.00098
67 22 H 1S -0.01151 -0.01296 -0.00308 -0.01453 0.04261
68 23 H 1S 0.22436 -0.06546 0.00399 0.02480 -0.00503
69 24 H 1S -0.09742 0.00534 -0.00554 -0.05847 -0.01202
70 25 H 1S 0.05032 0.28844 -0.00295 0.00129 -0.01074
36 37 38 39 40
O O O V V
Eigenvalues -- -0.36025 -0.31623 -0.28713 -0.03498 -0.01452
1 1 C 1S -0.00163 -0.00007 0.00047 -0.00079 0.00259
2 1PX 0.00241 -0.01360 -0.00627 0.00415 -0.00247
3 1PY 0.00191 -0.02767 -0.01288 0.00695 0.00332
4 1PZ -0.01401 0.37930 0.16023 -0.09578 -0.02889
5 2 C 1S 0.00024 -0.00013 -0.00032 0.00014 -0.00144
6 1PX 0.01194 0.00005 -0.00955 -0.00707 -0.00075
7 1PY 0.02161 -0.00118 -0.01793 -0.01255 -0.00298
8 1PZ -0.35614 -0.00713 0.28764 0.20020 0.04432
9 3 C 1S 0.00194 0.00046 0.00062 -0.00114 -0.00995
10 1PX -0.01694 -0.01257 0.00898 0.00731 0.00745
11 1PY -0.03212 -0.02643 0.02281 0.01421 0.00411
12 1PZ 0.34106 0.27405 -0.22062 -0.14542 -0.02190
13 4 C 1S 0.00080 -0.00221 -0.00012 -0.00342 0.00460
14 1PX -0.00868 0.00870 0.00592 0.00115 -0.00580
15 1PY -0.02176 0.01777 0.01647 -0.01584 -0.00208
16 1PZ 0.34572 -0.21731 -0.24792 0.20562 0.04537
17 5 N 1S 0.00020 0.00849 0.00208 -0.00478 0.01258
18 1PX -0.00135 -0.02401 -0.00510 0.00489 -0.00775
19 1PY -0.00051 -0.02168 -0.00615 -0.00102 0.00049
20 1PZ 0.04350 0.57416 0.16391 -0.00626 0.00370
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22 1PX -0.08013 0.02779 -0.04013 0.07021 -0.35751
23 1PY 0.15759 -0.05583 0.08326 -0.14164 0.52258
24 1PZ 0.58951 -0.21727 0.31543 -0.12984 -0.22547
25 7 C 1S 0.00502 -0.00556 0.00933 -0.04541 0.34412
26 1PX 0.01198 0.00177 -0.01251 0.09704 -0.24501
27 1PY -0.02590 -0.00267 0.01288 -0.10274 0.48089
28 1PZ -0.10046 0.02828 -0.03349 0.02785 -0.18398
29 8 C 1S -0.00484 -0.00079 0.00039 0.00656 0.05202
30 1PX -0.00459 -0.00566 0.01170 0.00126 -0.05757
31 1PY -0.01932 0.01655 -0.03398 0.03810 -0.05671
32 1PZ -0.05419 0.17555 -0.40125 0.57479 0.12310
33 9 C 1S 0.01546 -0.00508 0.00614 -0.00004 -0.03356
34 1PX -0.03364 0.00866 -0.01283 0.01132 0.07249
35 1PY -0.00229 0.00711 -0.01602 0.01344 0.04558
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37 10 N 1S 0.01208 -0.00299 0.00755 -0.02132 -0.02682
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39 1PY -0.01021 0.00155 0.00310 -0.03745 0.07123
40 1PZ -0.28893 0.09525 -0.02529 -0.56251 -0.08614
41 11 C 1S -0.00050 0.00378 -0.00411 0.00197 0.00859
42 1PX -0.00097 0.00337 -0.00294 -0.00852 -0.01428
43 1PY 0.00433 0.00754 -0.01493 -0.01073 0.00144
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45 12 C 1S 0.00305 -0.00436 -0.00204 0.00766 -0.01251
46 1PX -0.00244 -0.00518 -0.00917 -0.01037 -0.00372
47 1PY -0.00647 0.00034 -0.00626 -0.01513 0.00328
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51 1PY -0.00037 0.01131 0.00761 0.01517 -0.01176
52 1PZ -0.03298 -0.18004 -0.31264 -0.17512 -0.02869
53 14 C 1S 0.00036 0.00050 -0.00338 0.00029 -0.00329
54 1PX -0.00075 0.00510 0.01238 0.00607 0.00239
55 1PY -0.00253 0.00592 0.01718 0.01145 -0.00198
56 1PZ 0.00027 -0.21927 -0.29103 -0.19434 -0.04206
57 15 C 1S -0.00034 0.00062 0.00107 -0.00118 0.00142
58 1PX 0.01147 0.01252 -0.00101 0.00206 -0.00162
59 1PY 0.02126 0.02417 0.00088 0.00153 0.00122
60 1PZ -0.35554 -0.39809 -0.01215 -0.02846 -0.00536
61 16 H 1S -0.00185 -0.00152 0.00160 0.00148 -0.00018
62 17 H 1S 0.00002 0.00014 0.00019 -0.00022 0.00142
63 18 H 1S 0.00171 0.00091 -0.00085 0.00194 0.00141
64 19 H 1S 0.00125 -0.00450 -0.00090 0.00374 -0.00840
65 20 H 1S -0.11280 0.03530 -0.04516 0.02728 -0.05171
66 21 H 1S 0.06877 -0.01766 0.02082 -0.00636 -0.05689
67 22 H 1S -0.01775 0.00648 -0.00763 0.01411 -0.08611
68 23 H 1S 0.03956 -0.01266 0.00398 0.06153 0.09321
69 24 H 1S -0.07140 0.01997 -0.00617 -0.11094 -0.01209
70 25 H 1S 0.00027 0.00129 -0.00028 0.00078 0.00038
41 42 43 44 45
V V V V V
Eigenvalues -- -0.01149 0.00983 0.02513 0.02611 0.06380
1 1 C 1S 0.00393 -0.00125 -0.00215 -0.00035 -0.01568
2 1PX -0.00599 0.01411 0.01372 0.00634 0.00974
3 1PY 0.00136 0.02454 0.02665 0.01833 -0.00746
4 1PZ -0.00501 -0.33497 -0.38207 -0.23555 0.01704
5 2 C 1S 0.00231 0.00001 -0.00333 0.00798 -0.06310
6 1PX -0.00084 0.00674 -0.01592 -0.01088 0.00200
7 1PY 0.00332 0.01113 -0.03691 -0.00607 -0.06916
8 1PZ 0.00405 -0.20733 0.41945 0.25920 -0.02476
9 3 C 1S -0.00266 0.00553 -0.00838 0.00445 -0.02728
10 1PX -0.00020 -0.02476 0.00299 -0.00172 0.03514
11 1PY 0.00044 -0.04666 -0.01925 0.01362 -0.01330
12 1PZ 0.00014 0.53669 0.00937 0.01035 -0.00594
13 4 C 1S 0.03981 -0.00479 -0.00535 0.03239 0.06459
14 1PX -0.04568 0.00696 0.00384 -0.03842 0.08891
15 1PY 0.01984 0.01590 -0.03861 0.00596 0.05079
16 1PZ 0.00328 -0.21925 0.37985 0.22801 -0.00063
17 5 N 1S -0.02109 0.00292 0.08143 -0.10135 0.55185
18 1PX 0.00857 -0.00284 -0.03349 0.03810 0.02368
19 1PY 0.00281 -0.00065 -0.00507 -0.00888 -0.02763
20 1PZ 0.00086 0.03077 0.18021 0.11959 -0.00521
21 6 S 1S 0.14241 -0.00007 0.01684 -0.02650 0.00123
22 1PX 0.55632 -0.00151 0.04607 -0.06871 0.00323
23 1PY 0.41890 -0.00516 0.03658 -0.06677 -0.01970
24 1PZ -0.03418 -0.00177 0.03764 0.01971 0.00291
25 7 C 1S 0.06540 -0.00216 -0.08198 0.09404 0.02621
26 1PX -0.00456 0.00244 -0.07116 0.07443 0.03464
27 1PY 0.03594 -0.00318 -0.01354 0.01416 -0.01318
28 1PZ -0.01958 -0.00073 0.04396 -0.04946 -0.01788
29 8 C 1S -0.43844 0.00030 0.03484 -0.07195 -0.04202
30 1PX 0.35037 -0.00395 0.13709 -0.23870 -0.06949
31 1PY 0.28523 -0.00011 -0.04735 0.07056 0.06585
32 1PZ 0.00777 0.01009 -0.13487 -0.08090 0.00343
33 9 C 1S -0.03097 -0.00526 0.17351 -0.28108 -0.11170
34 1PX 0.09034 -0.00749 -0.00100 -0.04001 -0.01744
35 1PY 0.03940 0.00248 0.22186 -0.37697 -0.06787
36 1PZ -0.02834 -0.01215 0.03069 0.00396 -0.01300
37 10 N 1S 0.15582 0.00106 -0.27660 0.47591 0.10047
38 1PX -0.04871 -0.00118 -0.01896 0.00591 -0.08752
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41 11 C 1S -0.09697 0.00342 0.12537 -0.20703 0.11764
42 1PX 0.09611 0.00142 -0.11670 0.19374 0.06570
43 1PY 0.05482 0.00141 -0.01480 0.05075 0.15041
44 1PZ 0.00620 -0.01333 -0.21797 -0.12492 0.02776
45 12 C 1S 0.00921 -0.00541 -0.07407 0.11049 -0.30062
46 1PX 0.01011 -0.01397 -0.01642 0.02253 -0.23336
47 1PY 0.00329 -0.00843 0.04790 -0.07077 -0.00113
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50 1PX 0.00870 0.01020 0.00288 -0.00591 0.15950
51 1PY 0.00504 0.00613 -0.01278 0.01664 -0.03748
52 1PZ -0.00284 -0.17609 0.07069 0.05026 0.02387
53 14 C 1S -0.01018 0.00136 -0.01049 0.00083 -0.31091
54 1PX 0.01057 0.00828 0.00723 0.01644 0.07539
55 1PY 0.02484 0.01425 -0.02404 0.06687 -0.24303
56 1PZ -0.00381 -0.33902 -0.32612 -0.19189 -0.01116
57 15 C 1S 0.00401 0.00064 0.00403 -0.00388 0.13051
58 1PX -0.00645 -0.01759 -0.00160 0.00179 -0.11763
59 1PY 0.00297 -0.03199 0.00454 0.00655 0.00423
60 1PZ 0.00172 0.53901 -0.07777 -0.04994 0.00921
61 16 H 1S -0.00143 -0.00128 -0.00169 0.00409 -0.00058
62 17 H 1S 0.00033 -0.00031 0.00259 -0.00369 0.05137
63 18 H 1S -0.00677 -0.00656 0.00551 -0.00516 0.04054
64 19 H 1S 0.01316 -0.00163 -0.06426 0.07938 -0.43705
65 20 H 1S -0.01062 0.00345 0.00741 -0.01997 -0.00072
66 21 H 1S 0.04792 -0.00153 0.07228 -0.09906 -0.03188
67 22 H 1S 0.08476 0.00179 -0.03139 0.05915 0.01719
68 23 H 1S 0.02208 0.01183 -0.07622 0.06483 0.07259
69 24 H 1S 0.00013 -0.00357 -0.00290 0.10637 0.04218
70 25 H 1S -0.00701 0.00081 0.00973 -0.01116 0.00910
46 47 48 49 50
V V V V V
Eigenvalues -- 0.06843 0.07573 0.08776 0.08994 0.09826
1 1 C 1S -0.00144 0.00101 -0.02223 -0.00825 0.12522
2 1PX 0.00545 -0.00326 0.03130 0.00821 -0.10692
3 1PY 0.00739 -0.00346 0.02498 0.00139 -0.00150
4 1PZ -0.01550 0.04393 -0.01586 0.04221 0.01632
5 2 C 1S -0.00524 -0.00143 -0.00569 0.00065 -0.01435
6 1PX 0.00388 -0.00218 0.01147 0.00514 -0.00130
7 1PY 0.00447 -0.00515 0.02217 0.00982 0.01743
8 1PZ 0.00384 0.05414 0.03608 -0.06824 -0.01719
9 3 C 1S -0.01014 -0.00770 0.03482 0.01502 -0.26983
10 1PX 0.01480 0.00796 0.02302 0.00427 0.02543
11 1PY 0.02956 0.00514 0.12061 0.02744 -0.12447
12 1PZ 0.02366 -0.11527 0.01096 -0.00748 -0.02944
13 4 C 1S -0.06899 0.00928 -0.25966 -0.05302 0.37907
14 1PX 0.05519 -0.00362 0.13569 0.02687 -0.15317
15 1PY -0.02783 -0.01221 -0.06455 -0.00816 -0.01123
16 1PZ -0.01355 0.14529 -0.00959 -0.00048 0.00164
17 5 N 1S -0.01189 0.01814 -0.05385 -0.01726 0.00891
18 1PX 0.00349 0.00630 -0.03150 -0.00991 0.03698
19 1PY -0.00518 0.01081 0.01806 0.00164 -0.01583
20 1PZ 0.03766 -0.29603 -0.03261 0.08126 0.00045
21 6 S 1S 0.02358 -0.00193 0.01157 -0.00713 -0.00936
22 1PX -0.01275 -0.00616 0.02611 -0.00043 -0.03535
23 1PY -0.02592 -0.00123 0.03989 0.01403 -0.04207
24 1PZ 0.03345 0.01180 0.01465 -0.04384 0.01791
25 7 C 1S 0.31126 0.02215 -0.14596 -0.11180 -0.20002
26 1PX 0.54763 0.03033 -0.04120 -0.08097 0.15268
27 1PY -0.04111 0.03076 0.01540 0.19935 0.13421
28 1PZ -0.05093 0.06286 -0.14375 0.31392 -0.08948
29 8 C 1S 0.10380 -0.00510 -0.08700 -0.04224 0.04718
30 1PX 0.19225 -0.00648 0.05832 -0.03085 -0.05247
31 1PY -0.07762 -0.00664 -0.03300 0.01087 0.02397
32 1PZ -0.00521 -0.06967 -0.01707 0.07186 -0.01734
33 9 C 1S -0.36240 -0.05235 -0.29676 -0.12642 -0.15997
34 1PX 0.47533 0.04717 -0.33314 -0.17290 -0.10978
35 1PY 0.17550 0.01118 0.07470 0.04487 0.29245
36 1PZ -0.04216 0.16371 -0.15729 0.47700 -0.08055
37 10 N 1S -0.16708 0.00464 -0.07818 0.01293 -0.00352
38 1PX 0.04364 -0.01630 -0.20728 -0.05556 0.12758
39 1PY -0.12230 -0.00406 -0.18872 -0.02521 0.16177
40 1PZ 0.02318 0.12354 0.04129 -0.13407 0.01522
41 11 C 1S 0.06568 0.00918 0.30299 0.06125 -0.32110
42 1PX -0.02151 0.00326 -0.02158 -0.00043 -0.15511
43 1PY -0.07030 0.02209 -0.11723 -0.02111 0.08188
44 1PZ 0.02714 -0.34662 -0.03865 0.11384 -0.01767
45 12 C 1S 0.01963 -0.01792 -0.06085 -0.01465 0.13021
46 1PX 0.00346 -0.04019 0.05364 0.02606 -0.05145
47 1PY -0.00896 -0.02278 0.08706 0.03137 -0.09923
48 1PZ -0.08181 0.67135 0.06204 -0.15803 0.00482
49 13 O 1S -0.00199 0.00118 -0.00481 -0.00114 -0.01205
50 1PX -0.00671 0.02474 -0.00590 -0.00674 -0.01792
51 1PY 0.00799 0.01366 -0.02240 -0.01150 0.06705
52 1PZ 0.04851 -0.38696 -0.03111 0.08670 -0.00447
53 14 C 1S 0.02911 -0.00885 0.13727 0.02832 -0.11505
54 1PX -0.00819 -0.00153 -0.02932 -0.00201 0.04313
55 1PY -0.01676 -0.01218 -0.02755 0.00605 0.06000
56 1PZ -0.01784 0.12720 0.03616 -0.07174 -0.00525
57 15 C 1S -0.01651 0.00349 -0.07183 -0.01424 0.04795
58 1PX 0.01500 0.00079 0.06277 0.01066 -0.03935
59 1PY -0.00895 0.00777 -0.02476 -0.00922 0.03369
60 1PZ 0.01017 -0.12177 -0.04077 0.07891 0.01468
61 16 H 1S 0.00904 -0.00102 0.04499 0.01126 -0.09344
62 17 H 1S 0.00094 0.00162 -0.00714 -0.00342 0.02937
63 18 H 1S 0.02545 0.00684 0.03321 0.00402 0.10156
64 19 H 1S 0.01063 -0.01342 0.03742 0.01156 -0.01005
65 20 H 1S -0.15462 -0.08547 0.22997 -0.24323 0.21518
66 21 H 1S -0.03220 0.05287 0.01923 0.32891 0.24633
67 22 H 1S -0.02520 0.00863 0.13959 0.04041 -0.08800
68 23 H 1S 0.04003 -0.09972 0.51025 -0.09319 0.31237
69 24 H 1S 0.21097 0.19278 0.09912 0.52396 0.12301
70 25 H 1S 0.01149 -0.00007 0.03981 0.00572 -0.04527
51 52 53 54 55
V V V V V
Eigenvalues -- 0.10460 0.11061 0.11666 0.12047 0.12393
1 1 C 1S 0.01577 -0.11606 0.00100 -0.12785 0.02964
2 1PX -0.01684 0.07341 -0.00354 0.04602 0.16985
3 1PY -0.02238 -0.01076 0.00314 -0.03195 0.04746
4 1PZ 0.39037 0.02894 0.03601 0.01354 0.01699
5 2 C 1S -0.00750 0.01847 0.01447 0.10144 -0.32930
6 1PX 0.01972 -0.00732 0.00639 0.00205 0.02699
7 1PY 0.03464 -0.03530 0.01856 -0.03079 -0.15452
8 1PZ -0.39089 -0.02851 -0.02782 -0.01482 -0.01308
9 3 C 1S -0.03120 0.21724 0.00896 0.23515 0.17613
10 1PX 0.02465 -0.01004 -0.00352 -0.02459 -0.00130
11 1PY 0.03603 0.05756 0.02588 0.00935 0.09683
12 1PZ -0.37982 -0.02477 -0.04443 -0.01784 -0.00572
13 4 C 1S -0.00439 -0.15960 -0.00655 0.01141 -0.11545
14 1PX 0.00080 0.03907 -0.01898 -0.09024 0.07337
15 1PY -0.05053 0.08006 0.01351 0.17844 0.14737
16 1PZ 0.40414 0.04598 0.04724 0.02298 0.02815
17 5 N 1S -0.00862 0.00282 -0.02208 -0.08262 -0.05490
18 1PX -0.00089 -0.01459 -0.04579 -0.16378 0.04251
19 1PY -0.00386 -0.00445 0.02707 0.05647 -0.15690
20 1PZ 0.13206 0.00703 0.00185 0.00648 -0.00439
21 6 S 1S 0.00287 -0.01558 -0.00456 -0.01183 0.00927
22 1PX 0.00729 -0.03720 -0.03029 -0.03193 0.02274
23 1PY 0.01047 0.00209 -0.06082 -0.07417 0.01820
24 1PZ 0.01232 -0.00166 -0.01840 0.02341 -0.00280
25 7 C 1S 0.02549 -0.29616 0.07169 0.05909 0.00957
26 1PX -0.03049 0.28216 0.14715 0.01508 -0.05512
27 1PY -0.06081 0.36749 0.15454 -0.14968 -0.02030
28 1PZ -0.07240 -0.18009 0.48406 -0.10580 0.07105
29 8 C 1S -0.00708 0.02021 -0.05795 -0.03749 0.10020
30 1PX 0.02071 -0.01663 -0.12798 -0.23141 0.12115
31 1PY -0.01404 0.01659 -0.00080 0.09633 0.02705
32 1PZ -0.03398 -0.01121 -0.03290 -0.01109 -0.00359
33 9 C 1S -0.00296 0.05919 0.03057 -0.04756 -0.01938
34 1PX 0.00175 0.21942 -0.03543 0.03630 -0.11043
35 1PY -0.01666 -0.14278 0.00294 0.29022 0.03635
36 1PZ -0.01231 -0.02539 -0.40617 0.05735 -0.03912
37 10 N 1S -0.01601 0.06509 0.05480 0.07750 -0.03679
38 1PX -0.02457 0.04598 -0.06164 0.00079 0.12814
39 1PY -0.03081 0.00822 0.08450 0.31183 -0.04135
40 1PZ 0.06365 0.00777 0.07131 -0.02585 0.02099
41 11 C 1S 0.02010 0.05559 0.04987 0.05424 -0.06020
42 1PX -0.01402 0.15436 0.01168 0.05777 0.06338
43 1PY -0.02244 0.01888 0.10239 0.37261 -0.14895
44 1PZ -0.15060 -0.01437 -0.04712 0.01788 -0.02275
45 12 C 1S 0.01588 -0.06745 -0.08593 -0.27860 0.08780
46 1PX 0.00155 0.02073 0.04254 0.13760 -0.01163
47 1PY -0.00277 0.02820 0.07999 0.22795 -0.09382
48 1PZ -0.00413 0.00785 0.02960 0.00241 0.00855
49 13 O 1S -0.00387 0.01488 0.00607 0.03813 0.00408
50 1PX -0.00438 0.01526 0.00117 -0.00498 0.00190
51 1PY 0.00912 -0.04758 -0.03938 -0.15343 0.00463
52 1PZ 0.00496 -0.00407 -0.01246 -0.00013 -0.00701
53 14 C 1S 0.01778 -0.00507 0.03323 -0.00059 -0.25156
54 1PX 0.01932 -0.03091 0.00457 -0.04501 -0.23531
55 1PY 0.01953 -0.00860 0.04447 0.18580 0.02128
56 1PZ -0.39231 -0.03153 -0.02813 -0.00597 -0.01388
57 15 C 1S -0.01427 0.02841 -0.01413 0.08169 0.50408
58 1PX 0.00193 -0.01702 0.01464 -0.01055 -0.06147
59 1PY -0.02970 -0.00324 0.01220 0.09267 -0.02838
60 1PZ 0.38482 0.02582 0.02798 0.01777 0.00103
61 16 H 1S -0.00642 0.07550 0.00722 0.06767 -0.02826
62 17 H 1S 0.00275 -0.02171 -0.01371 -0.09532 0.20824
63 18 H 1S 0.03373 -0.11932 -0.00682 -0.21233 -0.06524
64 19 H 1S 0.00294 0.01167 0.01149 0.08498 0.16909
65 20 H 1S 0.04701 0.37161 -0.44810 0.04409 -0.06935
66 21 H 1S -0.10113 0.47194 0.30629 -0.17207 -0.01098
67 22 H 1S 0.01890 -0.03308 0.06535 -0.06602 -0.12687
68 23 H 1S 0.00010 -0.18907 0.23224 0.11304 0.10245
69 24 H 1S -0.01422 -0.12595 -0.31511 0.16601 0.00561
70 25 H 1S 0.00634 -0.00827 -0.01186 -0.13299 -0.34549
56 57 58 59 60
V V V V V
Eigenvalues -- 0.12600 0.13028 0.13673 0.14287 0.15681
1 1 C 1S 0.42271 -0.21532 -0.01329 -0.20701 0.01441
2 1PX 0.01381 -0.03415 0.04496 -0.10228 0.22768
3 1PY 0.08687 0.08287 -0.21988 0.15363 0.11981
4 1PZ -0.01042 -0.00389 -0.01485 0.00864 0.01523
5 2 C 1S -0.33273 0.15246 0.16660 -0.15486 -0.12231
6 1PX 0.10198 -0.02118 0.10506 -0.30319 0.15450
7 1PY 0.09988 0.02297 -0.16808 -0.02293 0.05001
8 1PZ 0.02351 0.00559 -0.00672 -0.01386 0.01133
9 3 C 1S -0.26979 -0.19949 0.12171 0.01739 0.14134
10 1PX -0.11348 0.27910 -0.01873 0.00904 0.08511
11 1PY 0.10821 0.11565 -0.27490 -0.01057 0.14417
12 1PZ 0.02585 0.03850 -0.02376 0.00121 0.01661
13 4 C 1S 0.00032 0.19206 0.16292 0.00637 -0.12124
14 1PX -0.02120 0.37179 -0.00418 -0.14174 0.05247
15 1PY -0.11016 0.10737 -0.01371 0.00538 0.17850
16 1PZ -0.02359 0.00730 -0.00882 -0.00862 0.01389
17 5 N 1S -0.06165 -0.08069 0.00095 -0.02881 0.07816
18 1PX -0.10099 0.07237 0.02070 0.00309 0.24813
19 1PY 0.03979 -0.03698 -0.00376 -0.12946 0.17893
20 1PZ 0.00155 0.00278 0.00213 -0.00220 0.01320
21 6 S 1S -0.01130 -0.00133 -0.00706 -0.01490 -0.01601
22 1PX -0.02761 -0.00366 -0.02428 -0.04083 -0.03923
23 1PY -0.01821 0.01118 0.02249 -0.01974 -0.03726
24 1PZ 0.00224 -0.00271 -0.00431 0.00388 0.00764
25 7 C 1S -0.01018 -0.00517 0.00697 0.01785 0.01376
26 1PX 0.06047 -0.00545 0.01990 0.03051 0.01697
27 1PY 0.02608 0.01193 0.02750 -0.01607 -0.04041
28 1PZ -0.08240 -0.01195 -0.02219 -0.03215 -0.01526
29 8 C 1S -0.13146 -0.03412 -0.19309 -0.20386 -0.13808
30 1PX -0.14009 0.01590 -0.01902 -0.15763 -0.18514
31 1PY -0.05353 -0.07029 -0.27032 -0.20382 -0.12758
32 1PZ 0.00533 0.00623 0.01834 0.00810 -0.00149
33 9 C 1S 0.04161 0.02918 -0.02033 0.01945 0.04657
34 1PX 0.14231 0.02445 0.04993 0.07516 0.03997
35 1PY -0.06080 -0.04954 -0.09075 0.06914 0.20623
36 1PZ 0.05234 0.01595 0.00284 0.01213 0.00133
37 10 N 1S 0.03244 -0.02715 -0.08012 -0.00948 0.04825
38 1PX -0.16523 -0.02390 -0.17320 -0.11949 0.04641
39 1PY 0.04286 -0.03724 -0.11623 0.13871 0.33619
40 1PZ -0.02437 -0.00223 -0.00384 -0.01215 -0.00739
41 11 C 1S 0.15856 0.11407 0.00969 -0.04814 -0.11020
42 1PX -0.03844 0.02158 -0.27089 -0.13188 0.16382
43 1PY 0.17156 -0.00694 -0.04973 -0.03169 -0.21074
44 1PZ 0.02607 0.00451 0.00158 0.00473 -0.00458
45 12 C 1S -0.16776 0.01155 0.07272 0.03810 0.24838
46 1PX 0.08569 0.15182 -0.03732 -0.02112 -0.02547
47 1PY 0.16167 0.11594 0.00730 -0.01035 -0.04683
48 1PZ -0.00580 0.00984 -0.00826 -0.00819 0.00145
49 13 O 1S 0.00726 -0.00674 -0.04407 -0.02576 -0.05294
50 1PX 0.00332 -0.04473 -0.00009 0.01967 -0.05452
51 1PY -0.06865 -0.03226 0.09246 0.04319 0.13183
52 1PZ 0.00672 -0.00173 0.01003 0.00860 0.00264
53 14 C 1S 0.10405 -0.26226 -0.07877 -0.09744 0.09750
54 1PX -0.04214 0.12463 -0.05841 -0.16672 0.21987
55 1PY 0.06306 0.29583 0.03433 -0.05517 -0.05144
56 1PZ 0.01028 0.02522 0.00227 -0.00771 0.00577
57 15 C 1S 0.13586 0.08490 0.19081 -0.01283 -0.03870
58 1PX 0.14180 -0.03580 0.04005 -0.26148 0.26590
59 1PY -0.06469 0.20037 0.09591 -0.11646 -0.07068
60 1PZ -0.00861 0.00704 0.00577 -0.01418 0.00218
61 16 H 1S -0.26405 0.25131 -0.20758 0.31143 0.04226
62 17 H 1S 0.20093 -0.09100 -0.26277 0.38449 -0.04641
63 18 H 1S 0.22764 0.41761 -0.28275 -0.02085 0.04897
64 19 H 1S 0.05524 0.04119 -0.00549 0.11591 -0.29028
65 20 H 1S 0.08000 0.01437 0.01642 0.01539 0.00150
66 21 H 1S 0.01316 0.00500 0.01219 -0.01972 -0.02826
67 22 H 1S 0.18339 0.09561 0.43710 0.37088 0.21331
68 23 H 1S -0.15890 -0.07996 -0.02545 -0.02283 0.02888
69 24 H 1S -0.02522 -0.03725 -0.00834 0.01244 0.03101
70 25 H 1S -0.17270 -0.18981 -0.22994 0.25388 -0.08742
61 62 63 64 65
V V V V V
Eigenvalues -- 0.16553 0.16668 0.17806 0.18690 0.20051
1 1 C 1S -0.18384 0.00244 0.19724 0.09518 -0.07729
2 1PX -0.11595 0.11344 -0.17159 -0.23595 -0.32300
3 1PY 0.29666 0.15458 0.08948 0.05948 -0.18380
4 1PZ 0.01704 0.01695 0.00148 -0.00329 -0.02339
5 2 C 1S 0.01984 -0.19132 0.15678 0.10495 0.06478
6 1PX 0.03477 -0.18870 0.09382 -0.17378 -0.32138
7 1PY -0.08569 0.18271 0.30071 0.21504 -0.24682
8 1PZ -0.00389 0.00514 0.02115 0.00642 -0.02866
9 3 C 1S -0.06314 0.13481 0.00573 -0.03863 -0.14616
10 1PX 0.08243 -0.12102 -0.31173 -0.35306 -0.12276
11 1PY 0.03788 -0.16860 0.31133 -0.05235 -0.13127
12 1PZ 0.00937 -0.02166 0.00948 -0.02004 -0.01986
13 4 C 1S -0.04661 0.20612 -0.13277 -0.05777 -0.07743
14 1PX -0.35110 0.04584 -0.07174 0.19134 0.15019
15 1PY -0.12194 0.21762 0.25717 0.02151 -0.31243
16 1PZ -0.02311 0.01591 0.02309 0.00716 -0.00992
17 5 N 1S 0.05637 -0.00963 0.04647 0.01109 -0.00133
18 1PX -0.18825 0.05957 -0.09521 0.12536 0.14875
19 1PY 0.17448 0.24816 -0.01110 0.05031 0.08587
20 1PZ -0.00189 0.01167 -0.00540 0.00702 0.00868
21 6 S 1S 0.00360 0.00944 -0.00186 -0.00064 -0.00364
22 1PX 0.00889 0.01943 -0.00728 0.00091 -0.00771
23 1PY 0.00838 0.04294 0.03083 -0.03433 0.00927
24 1PZ -0.00224 -0.00661 -0.00335 0.00424 -0.00037
25 7 C 1S -0.00252 -0.01018 -0.00912 0.01133 -0.00729
26 1PX -0.00166 -0.03038 -0.03756 0.03924 -0.02043
27 1PY 0.01230 0.02338 -0.00130 -0.00339 -0.00772
28 1PZ 0.00089 0.01370 0.00916 -0.01143 0.00648
29 8 C 1S 0.01879 0.08400 -0.00802 -0.02931 0.00995
30 1PX 0.03366 0.20685 0.14826 -0.18354 0.06742
31 1PY 0.02927 -0.08258 -0.28928 0.26461 -0.17186
32 1PZ 0.00119 0.01337 0.02214 -0.02338 0.01209
33 9 C 1S -0.01030 -0.04280 0.00354 0.00760 0.01703
34 1PX -0.00086 -0.06295 -0.06367 0.07572 -0.04351
35 1PY -0.07066 -0.12668 0.01515 0.01470 0.07127
36 1PZ 0.00507 -0.00439 0.00252 -0.00154 -0.00205
37 10 N 1S -0.01044 -0.07039 -0.03190 0.02272 0.04051
38 1PX -0.04643 0.11361 0.31242 -0.35020 0.31994
39 1PY -0.10017 -0.28132 -0.05974 0.12090 0.07871
40 1PZ -0.00094 0.01263 0.01291 -0.01260 0.00706
41 11 C 1S -0.08418 -0.00863 -0.11984 0.10893 0.03345
42 1PX -0.15245 -0.14295 0.10422 -0.08286 0.39097
43 1PY 0.04925 0.20490 0.06122 -0.26256 0.06390
44 1PZ 0.00337 -0.00219 -0.00552 -0.00432 0.00469
45 12 C 1S -0.04900 0.00784 -0.07502 0.16652 -0.01569
46 1PX -0.19932 0.09084 -0.09331 -0.02052 0.12664
47 1PY -0.09328 0.15025 -0.07267 -0.00957 0.06199
48 1PZ -0.01646 0.01289 -0.00399 -0.00227 0.01236
49 13 O 1S -0.00241 -0.01993 0.00741 -0.02943 0.00917
50 1PX 0.04019 -0.07318 0.08357 -0.08074 0.00435
51 1PY 0.05538 0.02532 -0.00692 0.08090 -0.05128
52 1PZ 0.00521 -0.00380 0.00378 -0.00123 -0.00256
53 14 C 1S 0.26765 0.03594 -0.07857 -0.07335 0.09135
54 1PX -0.14049 0.21748 -0.09110 -0.08249 -0.05152
55 1PY -0.10967 0.25186 -0.02264 -0.00865 -0.07251
56 1PZ -0.00900 0.01972 -0.00726 -0.00379 -0.00688
57 15 C 1S 0.13799 -0.09039 -0.07390 -0.00322 0.08216
58 1PX 0.28730 0.14851 -0.19132 -0.02767 0.19760
59 1PY 0.16673 -0.00648 0.31705 0.36278 0.03883
60 1PZ 0.01826 0.00479 0.01430 0.02151 0.00955
61 16 H 1S 0.38678 0.09936 -0.00133 0.04320 -0.02995
62 17 H 1S -0.06365 0.31381 -0.09950 0.11938 0.14939
63 18 H 1S 0.09583 -0.24410 0.01055 -0.18170 -0.05461
64 19 H 1S -0.06816 -0.21417 0.02488 -0.08662 -0.10876
65 20 H 1S 0.00191 -0.00442 -0.00351 0.00375 -0.00246
66 21 H 1S 0.00725 0.01230 -0.00356 0.00053 -0.00341
67 22 H 1S -0.03326 -0.00041 0.25175 -0.19811 0.12208
68 23 H 1S -0.02966 0.01876 0.01896 -0.01432 0.03127
69 24 H 1S -0.01491 -0.00463 0.00615 0.00071 0.01356
70 25 H 1S -0.34881 -0.03265 -0.02944 -0.18142 -0.15736
66 67 68 69 70
V V V V V
Eigenvalues -- 0.20546 0.21180 0.23182 0.23952 0.28134
1 1 C 1S -0.01286 0.07825 -0.00177 0.04008 -0.00107
2 1PX -0.17733 -0.19601 0.36042 0.04402 -0.00527
3 1PY -0.19113 0.41846 0.06406 0.17494 -0.00155
4 1PZ -0.02111 0.02382 0.01862 0.01489 -0.00031
5 2 C 1S 0.05782 -0.06197 0.01214 -0.05728 0.00072
6 1PX -0.01775 0.38866 0.05446 0.19655 -0.00943
7 1PY -0.22618 -0.15308 0.37904 0.01095 -0.00348
8 1PZ -0.01587 0.00384 0.02662 0.00765 -0.00055
9 3 C 1S -0.00027 -0.09072 0.02274 -0.06597 -0.00472
10 1PX -0.00928 -0.28599 0.27351 -0.03213 -0.00670
11 1PY 0.32622 -0.13967 -0.20465 -0.21961 -0.01070
12 1PZ 0.02723 -0.02442 -0.00628 -0.01992 -0.00124
13 4 C 1S -0.09061 0.03664 -0.03137 0.02310 -0.00839
14 1PX -0.21473 0.02999 -0.14365 0.25272 0.03084
15 1PY 0.16117 -0.04718 -0.32429 -0.21438 -0.01591
16 1PZ 0.00518 -0.00098 -0.02590 -0.00592 0.00054
17 5 N 1S -0.03373 -0.02385 -0.00957 -0.02517 0.04812
18 1PX 0.24335 0.28650 0.26999 -0.26426 -0.17685
19 1PY 0.32735 -0.17496 0.00541 0.38333 -0.23759
20 1PZ 0.02263 0.00506 0.01071 0.00446 -0.01782
21 6 S 1S 0.00288 0.00082 0.00005 -0.00163 -0.00016
22 1PX 0.00587 0.00155 0.00034 -0.00259 -0.00007
23 1PY 0.00315 0.00321 0.00301 -0.00223 0.00088
24 1PZ -0.00090 -0.00039 -0.00037 0.00045 -0.00019
25 7 C 1S 0.00022 -0.00068 -0.00179 -0.00096 -0.00086
26 1PX 0.00046 -0.00175 -0.00413 -0.00097 -0.00169
27 1PY 0.00558 0.00163 0.00022 -0.00280 0.00048
28 1PZ -0.00002 0.00075 0.00162 0.00058 0.00076
29 8 C 1S 0.02770 0.01620 0.01628 -0.00736 0.01532
30 1PX 0.01947 0.02273 0.02527 -0.01173 0.00948
31 1PY 0.05008 -0.00380 -0.02512 -0.02125 -0.00895
32 1PZ -0.00183 0.00116 0.00274 0.00047 0.00082
33 9 C 1S -0.01127 -0.00410 -0.00096 0.00983 0.00044
34 1PX 0.00059 -0.00468 -0.01189 -0.00269 -0.00676
35 1PY -0.04724 -0.01036 0.00261 0.03147 0.00251
36 1PZ 0.00288 -0.00058 -0.00051 -0.00141 -0.00020
37 10 N 1S -0.01739 -0.00347 0.01400 0.02614 0.02299
38 1PX -0.05704 0.02606 0.08107 0.06196 0.07115
39 1PY -0.08369 -0.02934 -0.00822 0.06802 0.00019
40 1PZ -0.00038 0.00115 0.00110 0.00021 -0.00011
41 11 C 1S 0.00100 0.05491 0.03218 0.02563 0.05907
42 1PX -0.14671 0.00955 0.08116 0.20126 0.14283
43 1PY 0.12441 0.10753 0.13553 -0.12964 0.10817
44 1PZ 0.00069 0.00211 0.00622 0.00086 0.00754
45 12 C 1S 0.16662 0.04928 0.06288 -0.02132 0.14339
46 1PX 0.09248 0.25505 0.17485 -0.24735 -0.45371
47 1PY 0.24183 0.15877 0.17317 -0.08070 0.52018
48 1PZ 0.01572 0.02023 0.01687 -0.01546 -0.00070
49 13 O 1S -0.06982 -0.00138 -0.02069 -0.01942 -0.21507
50 1PX -0.18115 -0.06550 -0.08331 0.01494 -0.33129
51 1PY 0.12558 -0.05118 0.00275 0.08283 0.41786
52 1PZ -0.00452 -0.00596 -0.00439 0.00449 0.00177
53 14 C 1S 0.01450 -0.09806 -0.01250 0.03460 -0.02402
54 1PX -0.30223 0.04885 -0.31151 -0.27385 0.09050
55 1PY 0.10406 -0.15539 -0.21698 0.40663 -0.06362
56 1PZ -0.00465 -0.00716 -0.02129 0.01387 -0.00045
57 15 C 1S 0.12403 0.06595 -0.01715 0.07731 -0.02054
58 1PX -0.21256 -0.03356 -0.20529 -0.27761 0.04875
59 1PY -0.12744 -0.20349 0.30934 -0.12493 0.00199
60 1PZ -0.01379 -0.01327 0.01145 -0.01644 0.00165
61 16 H 1S -0.09109 0.27665 -0.02012 0.07730 0.00038
62 17 H 1S -0.05588 -0.25706 0.02294 -0.08896 0.00373
63 18 H 1S 0.15567 -0.15222 0.01096 -0.07724 -0.00418
64 19 H 1S -0.29185 0.01647 -0.08880 -0.12900 0.14838
65 20 H 1S 0.00052 -0.00016 -0.00042 -0.00023 -0.00015
66 21 H 1S 0.00210 0.00078 0.00014 -0.00060 0.00014
67 22 H 1S -0.07277 -0.01349 -0.00001 0.01848 -0.03034
68 23 H 1S -0.01987 0.00611 0.00521 0.01020 0.00276
69 24 H 1S -0.01026 0.00302 0.00136 0.00527 0.00095
70 25 H 1S 0.11190 0.08230 -0.03975 0.13898 -0.01178[/cut]
Хотя не, удобнее не стало... Просто докх формат на любителя.
Re: Энергия ВЗМО и НСМО
У атома углерода в молекуле не может быть ВЗМО по определению. Собственно, в данном фрагменте, если я не ошибаюсь, нет заселенностей. Находите место, где заселенные орбитали кончаются, там и будут Ваши ВЗМО и НСМО, все четко по определению.
Make quantum chemistry, not war
Кто сейчас на конференции
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