./iterations/neb1_max2_image01_iter100_EIGENVAL output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
29 29 1 1
0.7448276E+02 0.1500000E-08 0.1200000E-08 0.1200000E-08 0.5000000E-15
1.000000000000000E-004
CAR
No title
64 4 47
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2500000E+00
1 -19.748298215 1.000000
2 -16.587181260 1.000000
3 -16.370648825 1.000000
4 -16.347430132 1.000000
5 -12.992575675 1.000000
6 -11.747602963 1.000000
7 -11.644717539 1.000000
8 -11.580649802 1.000000
9 -11.544406934 1.000000
10 -10.992353183 1.000000
11 -7.285948168 1.000000
12 -7.188793442 1.000000
13 -6.578162577 1.000000
14 -6.510514507 1.000000
15 -6.424754803 1.000000
16 -6.346075757 1.000000
17 -5.979234267 1.000000
18 -5.698298546 1.000000
19 -5.579775182 1.000003
20 -5.411700801 1.000401
21 -5.335135628 1.002281
22 -5.223603692 1.015053
23 -5.155421305 1.030096
24 -5.067860259 1.025669
25 -5.045044627 1.009849
26 -5.001748174 0.950747
27 -4.985109232 0.916188
28 -4.966876831 0.870313
29 -4.931987263 0.760264
30 -4.917892621 0.708572
31 -4.892936115 0.609557
32 -4.887360342 0.586497
33 -4.856554835 0.456717
34 -4.844803583 0.407552
35 -4.828903555 0.342801
36 -4.805537455 0.253772
37 -4.771289069 0.142482
38 -4.748623367 0.084122
39 -4.651629990 -0.031313
40 -4.617481629 -0.035387
41 -4.549347828 -0.023656
42 -4.435861767 -0.004700
43 -4.327251264 -0.000458
44 -4.246784332 -0.000053
45 -4.181889428 -0.000007
46 -4.077368146 -0.000000
47 -3.952895347 -0.000000
0.0000000E+00 0.5000000E+00 0.0000000E+00 0.2500000E+00
1 -19.748177377 1.000000
2 -16.587155320 1.000000
3 -16.370631331 1.000000
4 -16.347414372 1.000000
5 -12.992529242 1.000000
6 -11.747592257 1.000000
7 -11.644754524 1.000000
8 -11.580685147 1.000000
9 -11.544314015 1.000000
10 -10.992353047 1.000000
11 -7.286815918 1.000000
12 -7.188986301 1.000000
13 -6.578668811 1.000000
14 -6.508253475 1.000000
15 -6.426750875 1.000000
16 -6.343871611 1.000000
17 -5.982476965 1.000000
18 -5.692774360 1.000000
19 -5.585482317 1.000002
20 -5.400832341 1.000524
21 -5.353530410 1.001549
22 -5.200724407 1.019889
23 -5.156738463 1.029824
24 -5.069941191 1.026682
25 -5.041783982 1.006811
26 -4.996641785 0.940878
27 -4.990178420 0.927453
28 -4.952224646 0.827493
29 -4.915710179 0.700258
30 -4.910833897 0.681414
31 -4.900578587 0.640699
32 -4.868932279 0.509028
33 -4.864672046 0.491002
34 -4.856550783 0.456700
35 -4.828944902 0.342965
36 -4.806358006 0.256742
37 -4.770302942 0.139677
38 -4.751711264 0.091313
39 -4.674053965 -0.020941
40 -4.630130462 -0.035178
41 -4.569080078 -0.028157
42 -4.432580894 -0.004426
43 -4.327410690 -0.000459
44 -4.243937883 -0.000049
45 -4.176812249 -0.000006
46 -4.079878217 -0.000000
47 -3.963529248 -0.000000
0.0000000E+00 0.0000000E+00 0.5000000E+00 0.2500000E+00
1 -19.748174615 1.000000
2 -16.587156074 1.000000
3 -16.370630572 1.000000
4 -16.347412033 1.000000
5 -12.992531235 1.000000
6 -11.747427055 1.000000
7 -11.644884900 1.000000
8 -11.580694287 1.000000
9 -11.544386493 1.000000
10 -10.992349721 1.000000
11 -7.285765388 1.000000
12 -7.188855245 1.000000
13 -6.577532392 1.000000
14 -6.510686406 1.000000
15 -6.424709909 1.000000
16 -6.345547787 1.000000
17 -5.979009079 1.000000
18 -5.699372822 1.000000
19 -5.580280873 1.000003
20 -5.412255477 1.000395
21 -5.335724403 1.002253
22 -5.203805835 1.019204
23 -5.128254476 1.034522
24 -5.099039479 1.034780
25 -5.066090780 1.024756
26 -5.022460181 0.984288
27 -4.979638316 0.903301
28 -4.947224079 0.811719
29 -4.937639846 0.779926
30 -4.929478749 0.751333
31 -4.904541012 0.656591
32 -4.876860310 0.542516
33 -4.851184493 0.434153
34 -4.836423338 0.373101
35 -4.826884635 0.334782
36 -4.786436289 0.188484
37 -4.766651303 0.129498
38 -4.753007684 0.094404
39 -4.649644452 -0.031891
40 -4.618760456 -0.035422
41 -4.555262859 -0.025024
42 -4.437679825 -0.004857
43 -4.330061468 -0.000490
44 -4.247168765 -0.000053
45 -4.182766605 -0.000007
46 -4.080257397 -0.000000
47 -3.962844051 -0.000000
0.0000000E+00 0.5000000E+00 0.5000000E+00 0.2500000E+00
1 -19.748079808 1.000000
2 -16.587138369 1.000000
3 -16.370616151 1.000000
4 -16.347399999 1.000000
5 -12.992496270 1.000000
6 -11.747417558 1.000000
7 -11.644924629 1.000000
8 -11.580708487 1.000000
9 -11.544312817 1.000000
10 -10.992347742 1.000000
11 -7.286614891 1.000000
12 -7.189027089 1.000000
13 -6.577991150 1.000000
14 -6.508535081 1.000000
15 -6.426713440 1.000000
16 -6.343457156 1.000000
17 -5.982293398 1.000000
18 -5.693604995 1.000000
19 -5.585961643 1.000002
20 -5.399661510 1.000539
21 -5.353693478 1.001544
22 -5.162555510 1.028587
23 -5.153974366 1.030390
24 -5.104100869 1.035221
25 -5.068841493 1.026155
26 -5.018206648 0.978226
27 -4.960692891 0.852872
28 -4.949950789 0.820391
29 -4.918290649 0.710080
30 -4.914198085 0.694454
31 -4.899027336 0.634427
32 -4.876019963 0.538973
33 -4.859524333 0.469242
34 -4.847832805 0.420147
35 -4.823606381 0.321880
36 -4.800419365 0.235541
37 -4.762901669 0.119389
38 -4.751979391 0.091949
39 -4.672613367 -0.021841
40 -4.630887319 -0.035123
41 -4.574437934 -0.029316
42 -4.433420971 -0.004495
43 -4.330397998 -0.000494
44 -4.244025472 -0.000049
45 -4.177636736 -0.000006
46 -4.083928662 -0.000000
47 -3.953814347 -0.000000