|
test
|
|
ampac.arc.Z,
ampac.test,
bucky.xyz,
chemx.test,
complex2.out,
esp.test,
esp.txt,
gamess_uk.freq.Z,
gamess_uk.input,
gamess_uk.test1.Z,
gamess_uk.test2.Z,
gaussian.freq.Z,
gaussian.input,
gaussian.test.Z,
mopac.freq.Z,
mopac.test,
pdb.test,
reacpth.xyz,
vamp.test
|
|
|
*******************************************************************************
** FRANK J. SEILER RES. LAB., U.S. AIR FORCE ACADEMY, COLO. SPGS., CO. 80840 **
*******************************************************************************
AM1 CALCULATION RESULTS
*******************************************************************************
* MOPAC: VERSION 6.01 CALC'D. 18-Jun-93
* MMOK - APPLY MM CORRECTION TO CONH BARRIER
* XYZ - CARTESIAN COORDINATE SYSTEM TO BE USED
*
*
*
* CHARGE ON SYSTEM = 0
*
*
*
* T= - A TIME OF 3600.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS
* AM1 - THE AM1 HAMILTONIAN TO BE USED
***********************************************************************050BY050
XYZ AM1 CHARGE=0 MMOK
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 1.41384 * 1
3 C 1.51243 * 120.95715 * 1 2
4 N 1.45292 * 109.93710 * 62.24107 * 3 1 2
5 C 1.45899 * 119.17357 * -83.11039 * 4 3 1
6 N 1.45915 * 110.46599 * 66.04747 * 5 4 3
7 C 1.45221 * 119.22398 * -65.62936 * 6 5 4
8 C 1.55070 * 103.09110 * 175.52081 * 5 4 3
9 N 1.45870 * 103.04660 * -115.71100 * 8 5 4
10 C 1.45211 * 119.20643 * 175.83430 * 9 8 5
11 C 1.51164 * 109.62546 * -83.63286 * 10 9 8
12 C 1.41386 * 120.89672 * 62.55263 * 11 10 9
13 C 1.51290 * 120.99267 * 0.00000 * 12 11 10
14 N 1.45304 * 110.31082 * -62.40280 * 13 12 11
15 C 1.34697 * 111.76547 * 3.70835 * 9 8 5
16 O 1.22832 * 124.92308 * 173.17673 * 15 9 8
17 C 1.34744 * 128.57463 * 87.74033 * 4 3 1
18 O 1.22823 * 124.88114 * 2.64907 * 17 4 3
19 C 1.40846 * 119.17217 * 179.67283 * 1 2 3
20 C 1.40303 * 121.21018 * -0.02458 * 19 1 2
21 C 1.40188 * 119.60952 * -0.09492 * 20 19 1
22 C 1.40292 * 119.58962 * 0.08004 * 21 20 19
23 C 1.40853 * 119.09392 * -179.75324 * 12 11 10
24 C 1.40310 * 121.22427 * -0.03723 * 23 12 11
25 C 1.40182 * 119.63956 * 0.09457 * 24 23 12
26 C 1.40275 * 119.56781 * -0.03659 * 25 24 23
27 O 2.81976 * 122.02408 * -87.71842 * 18 17 4
28 O 2.81948 * 119.55319 * -88.34029 * 16 15 9
29 C 1.36162 * 125.44367 * -3.65220 * 27 18 17
30 C 1.40851 * 121.67207 * 1.30425 * 29 27 18
31 C 1.36175 * 128.65270 * -4.04483 * 28 16 15
32 C 1.40728 * 120.65056 * -176.98262 * 31 28 16
33 C 1.40233 * 120.89291 * 179.90727 * 32 31 28
34 C 1.40233 * 120.07014 * 0.00000 * 33 32 31
35 H 0.97107 * 15.10122 * -0.86586 * 27 18 17
36 H 0.97134 * 18.01893 * 1.61707 * 28 16 15
37 H 1.11405 * 111.35282 * -176.08524 * 3 1 2
38 H 1.11397 * 109.44822 * -59.68536 * 3 1 2
39 H 1.11589 * 113.13880 * -61.79473 * 5 4 3
40 H 1.11397 * 110.73015 * -38.49085 * 7 6 5
41 H 1.11406 * 109.63360 * -154.52361 * 7 6 5
42 H 1.11589 * 113.25240 * 121.68671 * 8 5 4
43 H 1.11396 * 110.89067 * 37.44169 * 10 9 8
44 H 1.11407 * 109.64824 * 153.73307 * 10 9 8
45 H 1.11404 * 111.26659 * 175.71488 * 13 12 11
46 H 1.11396 * 109.35037 * 59.54761 * 13 12 11
47 H 1.10257 * 120.13489 * -179.77280 * 19 1 2
48 H 1.10306 * 120.24094 * -179.84377 * 20 19 1
49 H 1.10306 * 120.15189 * -179.72756 * 21 20 19
50 H 1.10256 * 118.65702 * -179.79238 * 22 21 20
51 H 1.10256 * 120.11640 * 179.75170 * 23 12 11
52 H 1.10307 * 120.23119 * 179.85659 * 24 23 12
53 H 1.10305 * 120.16947 * 179.73879 * 25 24 23
54 H 1.10256 * 118.66530 * 179.68841 * 26 25 24
55 H 1.10229 * 118.60164 * 0.02916 * 30 29 27
56 H 1.10269 * 118.74954 * -0.07209 * 32 31 28
57 Cl 1.73466 * 119.96647 * -179.97909 * 33 32 31
58 H 1.10269 * 120.37492 * -179.99028 * 34 33 32
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 C 0.0000 0.0000 0.0000
2 C 1.4138 0.0000 0.0000
3 C -0.7780 1.2970 0.0000
4 N -0.4873 2.0491 -1.2087
5 C 0.7094 2.8822 -1.2573
6 N 1.9099 2.0547 -1.2000
7 C 2.1915 1.2967 0.0062
8 C 0.7149 3.4042 -2.7176
9 N 1.9267 2.8130 -3.2741
10 C 2.2284 3.0075 -4.6811
11 C 1.4825 1.9841 -5.5065
12 C 0.0690 1.9542 -5.5217
13 C -0.7399 2.9446 -4.7132
14 N -0.4701 2.7778 -3.2952
15 C 2.5352 1.9972 -2.3917
16 O 3.5030 1.2844 -2.6446
17 C -1.0923 1.9747 -2.4104
18 O -2.0558 1.2582 -2.6686
19 C -0.6865 -1.2298 -0.0070
20 C 0.0069 -2.4495 -0.0145
21 C 1.4087 -2.4493 -0.0170
22 C 2.1013 -1.2292 -0.0104
23 C -0.5871 0.9809 -6.3002
24 C 0.1357 0.0464 -7.0570
25 C 1.5371 0.0760 -7.0404
26 C 2.1999 1.0408 -6.2673
27 O -1.7474 -1.4090 -3.5301
28 O 3.0893 -1.3204 -3.6412
29 C -0.5593 -2.0271 -3.7755
30 C 0.6706 -1.3669 -3.5872
31 C 1.9140 -1.9808 -3.8332
32 C 1.9055 -3.3133 -4.2860
33 C 0.6983 -3.9989 -4.4836
34 C -0.5232 -3.3584 -4.2299
35 H -1.5985 -0.4966 -3.2329
36 H 2.9279 -0.4210 -3.3117
37 H -1.8744 1.1124 0.0708
38 H -0.5141 1.8878 0.9068
39 H 0.7060 3.6995 -0.4975
40 H 1.9225 1.8848 0.9133
41 H 3.2873 1.1118 0.0848
42 H 0.6979 4.5177 -2.7874
43 H 1.9421 4.0323 -5.0108
44 H 3.3285 2.9365 -4.8417
45 H -1.8312 2.8254 -4.9028
46 H -0.4916 3.9796 -5.0419
47 H -1.7889 -1.2483 -0.0109
48 H -0.5470 -3.4034 -0.0225
49 H 1.9629 -3.4030 -0.0275
50 H 3.2037 -1.2470 -0.0160
51 H -1.6887 0.9397 -6.3211
52 H -0.3949 -0.7104 -7.6591
53 H 2.1142 -0.6572 -7.6287
54 H 3.3024 1.0473 -6.2610
55 H 0.6605 -0.3237 -3.2314
56 H 2.8687 -3.8124 -4.4836
57 Cl 0.7158 -5.6412 -5.0419
58 H -1.4754 -3.8928 -4.3834
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988).
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 89
INTERATOMIC DISTANCES
0
C 1 C 2 C 3 N 4 C 5 N 6
------------------------------------------------------------------------------
C 1 0.000000
C 2 1.413839 0.000000
C 3 1.512434 2.546823 0.000000
N 4 2.428380 3.045313 1.452918 0.000000
C 5 3.223558 3.222458 2.511224 1.458992 0.000000
N 6 3.051110 2.430589 3.039510 2.397186 1.459147 0.000000
C 7 2.546417 1.512036 2.969523 3.036151 2.511399 1.452214
C 8 4.414112 4.411571 3.748844 2.357588 1.550700 2.356279
N 9 4.727025 4.346897 4.509248 3.267586 2.356640 2.208396
C 10 5.993638 5.623299 5.820396 4.511272 3.747676 3.623180
C 11 6.037851 5.853434 5.991917 4.728163 4.411269 4.328203
C 12 5.857709 6.009710 5.624795 4.349793 4.410879 4.698481
C 13 5.606449 5.960150 4.993010 3.625943 3.747950 4.489482
N 14 4.335384 4.703594 3.625721 2.210190 2.356881 3.252205
C 15 4.016971 3.311546 4.145781 3.246177 2.324500 1.347000
O 16 4.573311 3.606747 5.032045 4.309250 3.504523 2.284389
C 17 3.301893 3.998749 2.523481 1.347436 2.323570 3.237901
O 18 3.595909 4.554410 2.958970 2.284073 3.503631 4.303190
C 19 1.408461 2.433927 2.528446 3.497796 4.518909 4.353411
C 20 2.449535 2.824849 3.827827 4.680517 5.519527 5.031332
C 21 2.825550 2.449334 4.337800 5.024940 5.518334 4.683598
C 22 2.434456 1.408448 3.830434 4.345583 4.516215 3.497997
C 23 6.403053 6.682686 6.310986 5.203325 5.543123 5.779249
C 24 7.058497 7.171996 7.225005 6.213097 6.481314 6.440929
C 25 7.206622 7.041863 7.511149 6.480755 6.480973 6.177682
C 26 6.723222 6.401563 6.943514 5.816145 5.541821 5.175842
O 27 4.183322 4.943717 4.552308 4.351443 5.442034 5.549948
O 28 4.954319 4.220045 5.921535 5.482912 5.385907 4.329130
C 29 4.321652 4.717748 5.035092 4.817611 5.661478 5.421354
C 30 3.896972 3.910133 4.697138 4.320595 4.846146 4.352254
C 31 4.720235 4.343662 5.717036 5.375394 5.633412 4.818634
C 32 5.742675 5.439588 6.842900 6.629503 6.999086 6.191783
C 33 6.048237 6.050261 7.094234 6.979157 7.599881 6.992532
C 34 5.426306 5.737872 6.295223 6.194371 7.021454 6.663453
H 35 3.640515 4.446612 3.787040 3.436952 4.543733 4.790627
H 36 4.440438 3.665681 5.258586 4.710401 4.478076 3.409497
H 37 2.180727 3.471970 1.114053 2.106754 3.401814 4.101613
H 38 2.156455 2.846575 1.113965 2.121742 2.677570 3.215904
H 39 3.798948 3.799293 2.867339 2.157179 1.115894 2.155933
H 40 2.842998 2.155282 2.910754 3.215132 2.679223 2.120163
H 41 3.471282 2.180194 4.070415 4.098715 3.403137 2.106484
H 42 5.354117 5.356494 4.507891 3.160926 2.239674 3.170996
1
0
C 1 C 2 C 3 N 4 C 5 N 6
------------------------------------------------------------------------------
H 43 6.718560 6.453408 6.323645 4.928606 4.114639 4.293480
H 44 6.568407 5.977533 6.556931 5.342941 4.439600 4.006492
H 45 5.947566 6.523072 5.242392 4.006916 4.443784 5.319772
H 46 6.442020 6.699894 5.718317 4.291934 4.119402 4.922629
H 47 2.181436 3.437462 2.738727 3.741858 4.985629 5.099478
H 48 3.447120 3.927899 4.706080 5.580282 6.527773 6.100241
H 49 3.928600 3.447076 5.440847 6.092906 6.525881 5.582425
H 50 3.437865 2.181474 4.725032 5.090188 4.981222 3.738573
H 51 6.609963 7.103927 6.396398 5.367653 5.930142 6.357598
H 52 7.702100 7.901776 7.927040 7.016501 7.423516 7.394414
H 53 7.943462 7.688913 8.389302 7.436970 7.422581 6.980259
H 54 7.155597 6.622936 7.477425 6.394652 5.926779 5.344840
H 55 3.314038 3.333803 3.890719 3.322500 3.765265 3.368130
H 56 6.547278 6.062515 7.714097 7.506355 7.738821 6.791497
Cl 57 7.599705 7.598045 8.705739 8.676453 9.325790 8.683977
H 58 6.045281 6.535782 6.828983 6.808944 7.774766 7.547657
1
0
C 7 C 8 N 9 C 10 C 11 C 12
------------------------------------------------------------------------------
C 7 0.000000
C 8 3.747136 0.000000
N 9 3.623489 1.458703 0.000000
C 10 4.989947 2.510702 1.452110 0.000000
C 11 5.600483 3.222399 2.422434 1.511637 0.000000
C 12 5.957806 3.222193 3.039826 2.545382 1.413862 0.000000
C 13 5.794976 2.511953 3.033032 2.969112 2.547701 1.512903
N 14 4.491923 1.459456 2.397193 3.042272 3.054902 2.434407
C 15 2.521673 2.323635 1.346967 2.521184 3.287913 3.985076
O 16 2.957585 3.503214 2.284169 2.956529 3.572472 4.529774
C 17 4.133153 2.324480 3.250074 4.153262 4.026810 3.321032
O 18 5.019544 3.504866 4.317952 5.046264 4.593476 3.624850
C 19 3.829691 5.548361 5.817809 6.949725 6.728866 6.412509
C 20 4.336709 6.486355 6.481081 7.516072 7.210815 7.051636
C 21 3.826951 6.483577 6.210312 7.225091 7.056492 7.175426
C 22 2.527595 5.542503 5.198249 6.307302 6.396535 6.681259
C 23 6.898670 4.516919 4.339776 3.828295 2.433031 1.408531
C 24 7.461871 5.517343 5.017255 4.335043 2.823587 2.449824
C 25 7.181434 5.517171 4.672031 3.825902 2.448773 2.826560
C 26 6.278746 4.515683 3.489230 2.526809 1.408326 2.435388
O 27 5.944884 5.467109 5.602702 6.052898 5.084427 4.310115
O 28 4.578077 5.367681 4.309408 4.533558 4.120748 4.835412
C 29 5.737298 5.678151 5.464301 5.825702 4.822316 4.392589
C 30 4.724536 4.849915 4.375843 4.770676 3.946163 3.890279
C 31 5.055757 5.628573 4.826367 5.069678 4.325143 4.662597
C 32 6.305297 7.000103 6.209329 6.341369 5.452598 5.713702
C 33 7.101517 7.610792 7.026664 7.174271 6.120250 6.075630
C 34 6.854540 7.039337 6.708371 6.949818 5.847626 5.499413
H 35 5.298313 4.564309 4.835538 5.387136 4.562386 3.745082
H 36 3.808095 4.458953 3.385611 3.757543 3.562393 4.324226
H 37 4.070567 4.442008 5.341236 6.557827 6.567691 5.980101
H 38 2.912190 4.116499 4.928814 6.324527 6.717551 6.455197
H 39 2.869478 2.239586 3.159913 4.505404 5.351150 5.356638
H 40 1.113969 4.117056 4.289006 5.714149 6.435610 6.696973
H 41 1.114063 4.441384 4.003429 5.237305 5.939804 6.519233
H 42 4.517786 1.115887 2.157056 2.865155 3.798431 3.800431
H 43 5.719813 2.675707 2.122061 1.113956 2.156914 2.843937
H 44 5.242523 3.400277 2.106584 1.114070 2.181062 3.471580
H 45 6.528229 3.404777 4.095717 4.069688 3.471656 2.180047
H 46 6.315119 2.681259 3.214726 2.910893 2.845122 2.155599
H 47 4.724549 5.936346 6.399106 7.487434 7.166010 6.639028
H 48 5.439765 7.429518 7.438757 8.396706 7.950921 7.702198
H 49 4.705325 7.425027 7.012837 7.925985 7.698762 7.903983
H 50 2.737755 5.926708 5.359954 6.388693 6.599091 7.098362
H 51 7.430993 4.983641 5.085838 4.723299 3.436710 2.181299
H 52 8.335197 6.525312 6.085466 5.438102 3.926641 3.447294
1
0
C 7 C 8 N 9 C 10 C 11 C 12
------------------------------------------------------------------------------
H 53 7.881368 6.524712 5.571380 4.704411 3.446633 3.929599
H 54 6.369783 4.980565 3.732537 2.737149 2.181552 3.438639
H 55 3.930925 3.763515 3.382953 3.956935 3.343321 3.283956
H 56 6.835245 7.735436 6.800487 6.852788 6.047109 6.493853
Cl 57 8.706023 9.339167 8.721482 8.787356 7.677765 7.637966
H 58 7.723142 7.798608 7.600894 7.837198 6.674470 6.153767
1
0
C 13 N 14 C 15 O 16 C 17 O 18
------------------------------------------------------------------------------
C 13 0.000000
N 14 1.453045 0.000000
C 15 4.124681 3.233789 0.000000
O 16 5.003763 4.294111 1.228322 0.000000
C 17 2.523445 1.347191 3.627550 4.652767 0.000000
O 18 2.959080 2.283952 4.658312 5.558965 1.228228 0.000000
C 19 6.290983 5.188438 5.145821 5.552560 4.026130 3.892134
C 20 7.192467 6.189928 5.640599 5.751791 5.149953 5.004539
C 21 7.467552 6.449715 5.165158 5.023042 5.617370 5.725274
C 22 6.899985 5.784346 4.033454 3.901635 5.120961 5.525821
C 23 2.529465 3.503260 5.104716 5.494082 4.046426 3.927147
C 24 3.828870 4.688239 5.597197 5.686924 5.178626 5.052726
C 25 4.339296 5.035404 5.128087 4.964646 5.652946 5.780953
C 26 3.831749 4.356582 4.005920 3.857616 5.156212 5.577564
O 27 4.622638 4.383635 5.589168 5.967096 3.623897 2.819764
O 28 5.831099 5.439132 3.588114 2.819476 5.464236 5.836667
C 29 5.062605 4.829732 5.261742 5.361725 4.261764 3.775990
C 30 4.674068 4.308802 4.027843 3.992651 3.957216 3.894672
C 31 5.663725 5.349633 4.276533 3.820992 5.168057 5.254243
C 32 6.807498 6.612639 5.673273 5.136661 6.361426 6.261493
C 33 7.094610 6.978650 6.610855 6.257976 6.571802 6.206131
C 34 6.325257 6.207274 6.435475 6.346650 5.663676 5.108789
H 35 3.843231 3.463965 4.900400 5.435441 2.653358 1.899157
H 36 5.171473 4.666825 2.616923 1.919441 4.765897 5.298183
H 37 5.246995 4.009456 5.127462 6.026589 2.740752 2.749268
H 38 5.722915 4.295405 4.493327 5.395746 3.368268 3.944138
H 39 4.520160 3.171634 3.135499 4.273846 3.141209 4.277922
H 40 6.314191 4.922755 3.363157 3.939180 4.488187 5.389761
H 41 6.526759 5.321501 2.735469 2.743405 5.113845 6.012620
H 42 2.872359 2.156212 3.144066 4.282899 3.132666 4.268681
H 43 2.909384 3.214891 3.369443 3.947939 4.494754 5.400434
H 44 4.070458 4.104446 2.741199 2.754413 5.136110 6.044023
H 45 1.114041 2.106957 5.104575 5.993988 2.735299 2.738327
H 46 1.113957 2.120317 4.484953 5.382179 3.362327 3.935180
H 47 6.386894 5.360550 5.907561 6.430890 4.078083 3.662893
H 48 7.895331 6.994524 6.654238 6.727109 5.909575 5.568473
H 49 8.339842 7.402691 5.922728 5.585095 6.628126 6.697150
H 50 7.428660 6.359956 4.076217 3.661615 5.879438 6.401119
H 51 2.739655 3.744387 5.865191 6.371055 4.089174 3.684768
H 52 4.707066 5.587231 6.607736 6.657220 5.936778 5.615973
H 53 5.442336 6.103883 5.886375 5.526301 6.666280 6.757237
H 54 4.726091 5.101253 4.057378 3.629654 5.916135 6.454502
H 55 3.852117 3.301813 3.099417 3.318262 3.004841 3.193317
H 56 7.663699 7.482753 6.183787 5.455499 7.312926 7.297683
Cl 57 8.714525 8.679692 8.287218 7.840874 8.258094 7.804846
H 58 6.884799 6.833211 7.398949 7.390056 6.202272 5.459897
1
0
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------------------
C 19 0.000000
C 20 1.403031 0.000000
C 21 2.424328 1.401876 0.000000
C 22 2.787834 2.423984 1.402917 0.000000
C 23 6.670887 7.185399 7.431502 7.188461 0.000000
C 24 7.211620 7.472837 7.576962 7.426046 1.403098 0.000000
C 25 7.491188 7.621212 7.464638 7.172371 2.424707 1.401820
C 26 7.257962 7.489247 7.202222 6.656701 2.787902 2.423521
O 27 3.683682 4.064413 4.835805 5.218562 3.838125 4.254868
O 28 5.241385 4.891737 4.151281 3.763947 5.087424 4.717978
C 29 3.854037 3.826790 4.263524 4.678873 3.927164 3.943438
C 30 3.831240 3.791667 3.802952 3.854834 3.801886 3.784603
C 31 4.686847 4.294102 3.877862 3.900521 4.594945 4.202975
C 32 5.419316 4.753572 4.383723 4.760495 5.358189 4.700879
C 33 5.442896 4.780307 4.780795 5.445094 5.454402 4.827361
C 34 4.731857 4.344739 4.723040 5.406093 4.808289 4.474318
H 35 3.431539 4.092553 4.816440 4.960837 3.551627 4.233978
H 36 4.963826 4.849659 4.156548 3.497935 4.822002 4.694902
H 37 2.627292 4.029018 4.844749 4.614702 6.501076 7.482203
H 38 3.253313 4.464534 4.833305 4.171016 7.264158 8.199724
H 39 5.145608 6.207387 6.207385 5.145510 6.537076 7.529750
H 40 4.165904 4.828705 4.462445 3.253018 7.690885 8.372492
H 41 4.613355 4.842941 4.027495 2.626057 7.469741 7.878709
H 42 6.533083 7.530507 7.531212 6.535207 5.147822 6.207947
H 43 7.722492 8.409613 8.199565 7.260397 4.167835 4.830938
H 44 7.540066 7.958890 7.481257 6.496223 4.613478 4.842996
H 45 6.459365 7.422816 7.886047 7.472633 2.627261 4.028944
H 46 7.247467 8.176571 8.377992 7.692284 3.253421 4.463697
H 47 1.102566 2.160495 3.415766 3.890282 6.780001 7.418118
H 48 2.178101 1.103061 2.176078 3.426457 7.657152 7.864547
H 49 3.426756 2.176110 1.103062 2.178185 8.066472 8.040627
H 50 3.890281 3.415522 2.160415 1.102558 7.669735 7.788552
H 51 6.751225 7.357656 7.798773 7.674262 1.102565 2.160604
H 52 7.675223 7.850208 8.042260 8.062467 2.178062 1.103066
H 53 8.140127 8.101171 7.851522 7.639780 3.427148 2.176239
H 54 7.759433 7.880775 7.402609 6.759821 3.890354 3.415211
H 55 3.609964 3.910801 3.925536 3.642923 3.560336 3.879169
H 56 6.272924 5.479119 4.892854 5.222236 6.182108 5.383485
Cl 57 6.839334 5.996987 5.993087 6.833774 6.865319 6.061814
H 58 5.183341 4.834042 5.428408 6.245908 5.311872 5.026069
1
0
C 25 C 26 O 27 O 28 C 29 C 30
------------------------------------------------------------------------------
C 25 0.000000
C 26 1.402748 0.000000
O 27 5.031494 5.392158 0.000000
O 28 3.989162 3.641746 4.838795 0.000000
C 29 4.413327 4.820181 1.361623 3.718813 0.000000
C 30 3.841534 3.913927 2.419067 2.419731 1.408509 0.000000
C 31 3.828672 3.890605 3.718207 1.361748 2.474404 1.408352
C 32 4.382913 4.792730 4.188289 2.405977 2.826667 2.408626
C 33 4.883237 5.552931 3.687588 3.687952 2.443504 2.780529
C 34 4.892768 5.560515 2.406004 4.189283 1.407170 2.409169
H 35 4.965596 5.098937 0.971066 4.777087 1.927937 2.455988
H 36 4.010497 3.376690 4.783604 0.971338 3.867239 2.462995
H 37 7.954968 7.535022 4.397706 6.658446 5.136171 5.099519
H 38 8.405193 7.716899 5.663514 6.630288 6.103486 5.673875
H 39 7.525194 6.526114 6.427419 6.384453 6.718619 5.934297
H 40 8.165835 7.235324 6.637853 5.690129 6.591473 5.691725
H 41 7.409761 6.444912 6.691096 4.453991 6.289021 5.145439
H 42 6.206485 5.143392 6.454229 6.366377 6.737344 5.938837
H 43 4.464931 3.254947 6.738901 5.642980 6.670797 5.726730
H 44 4.028100 2.626750 6.809478 4.429366 6.394477 5.211335
H 45 4.844967 4.614797 4.452115 6.556656 5.141521 5.056218
H 46 4.831918 4.169213 5.735823 6.547830 6.139131 5.661481
H 47 7.888597 7.764863 3.523072 6.081206 4.036206 4.342042
H 48 8.105552 8.142056 4.209675 5.536805 3.997401 4.282116
H 49 7.840011 7.664110 5.478238 4.320304 4.722574 4.299700
H 50 7.339598 6.732021 6.073613 3.627755 5.376144 4.380036
H 51 3.416056 3.890346 3.648241 5.926143 4.069095 4.285000
H 52 2.175815 3.425932 4.400699 5.353058 4.104005 4.259882
H 53 1.103051 2.178069 5.681187 4.158212 4.885787 4.349849
H 54 2.160358 1.102562 6.244389 3.537573 5.526520 4.461409
H 55 3.928965 3.667225 2.657997 2.657133 2.164584 1.102287
H 56 4.840470 5.213678 5.290980 2.639829 3.929356 3.408159
Cl 57 6.111867 6.953606 5.124907 5.124863 4.036203 4.515186
H 58 5.646842 6.434108 2.640392 5.291972 2.165574 3.408723
1
0
C 31 C 32 C 33 C 34 H 35 H 36
------------------------------------------------------------------------------
C 31 0.000000
C 32 1.407282 0.000000
C 33 2.444073 1.402335 0.000000
C 34 2.827539 2.429767 1.402328 0.000000
H 35 3.860199 4.617455 4.370993 3.215656 0.000000
H 36 1.932150 3.218687 4.375630 4.624052 4.527749 0.000000
H 37 6.257885 7.270173 7.313411 6.349007 3.685017 6.070808
H 38 6.582517 7.737590 8.073337 7.342224 4.898766 5.913865
H 39 6.697152 8.060369 8.669093 8.078061 5.513581 5.462103
H 40 6.121467 7.352032 8.077286 7.741134 5.937966 4.917118
H 41 5.177024 6.371400 7.327539 7.288341 6.120908 3.743691
H 42 6.693574 8.064026 8.683874 8.099718 5.533104 5.444125
H 43 6.127467 7.381382 8.144057 7.830101 6.017275 4.867299
H 44 5.215192 6.433783 7.426050 7.405136 6.216912 3.711310
H 45 6.186305 7.212950 7.290046 6.356347 3.725361 5.976574
H 46 6.540241 7.713861 8.086033 7.382881 4.953192 5.835368
H 47 5.371993 6.015745 5.810049 4.884120 3.313976 5.816239
H 48 4.754090 4.919336 4.669716 4.207675 4.456601 5.638148
H 49 4.063074 4.259852 4.670286 4.882971 5.604067 4.539818
H 50 4.095484 4.918086 5.814592 6.008738 5.828607 3.408844
H 51 5.262981 5.928586 5.784797 4.919891 3.407095 5.676395
H 52 4.645721 4.842020 4.700362 4.334505 4.591912 5.479484
H 53 4.024656 4.274592 4.802446 5.079766 5.756119 4.399342
H 54 4.122070 4.986653 5.950205 6.178272 5.964240 3.315727
H 55 2.163241 3.405838 3.882816 3.406965 2.265567 2.270973
H 56 2.165445 1.102694 2.178418 3.431525 5.702193 3.588708
Cl 57 4.036619 2.721338 1.734657 2.721291 5.924131 5.927649
H 58 3.930226 3.431642 2.178596 1.102692 3.587942 5.708931
1
0
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------------------
H 37 0.000000
H 38 1.774915 0.000000
H 39 3.697881 2.596723 0.000000
H 40 3.965196 2.436672 2.600691 0.000000
H 41 5.161696 3.965941 3.701139 1.773822 0.000000
H 42 5.136402 4.693895 2.431688 4.703979 5.153168 0.000000
H 43 6.993844 6.756415 4.691240 6.301337 6.025309 2.593594
H 44 7.384461 6.993603 5.131402 6.016862 5.253735 3.693289
H 45 5.260553 6.030339 5.158244 6.985857 7.349285 3.706094
H 46 6.022721 6.305786 4.707838 6.758743 6.984823 2.605212
H 47 2.363621 3.507470 5.562538 4.944225 5.598899 6.865886
H 48 4.707687 5.372242 7.228128 5.910915 5.924567 8.481628
H 49 5.926416 5.916114 7.228082 5.370905 4.706343 8.482612
H 50 5.600061 4.949793 5.562174 3.508963 2.362423 6.869611
H 51 6.397000 7.383863 6.874982 8.140737 8.113405 5.566483
H 52 8.078545 8.952029 8.482126 9.251560 8.766291 7.229145
H 53 8.849995 9.286502 8.474474 8.914254 8.000265 7.226584
H 54 8.178941 8.163884 6.855102 7.353597 6.346140 5.558135
H 55 4.403666 4.836818 4.864360 4.862993 4.467495 4.861906
H 56 8.215419 8.543549 8.774654 7.904427 6.730092 8.773865
Cl 57 8.857705 9.673892 10.387404 9.672624 8.859913 10.406042
H 58 6.712039 7.894671 8.803492 8.542958 8.227732 8.832210
0
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------------------
H 43 0.000000
H 44 1.775322 0.000000
H 45 3.963039 5.161268 0.000000
H 46 2.434405 3.965021 1.773720 0.000000
H 47 8.173367 8.187632 6.366111 7.370546 0.000000
H 48 9.293415 8.856517 8.016450 8.927781 2.487326 0.000000
H 49 8.950831 8.076529 8.772490 9.255885 4.326574 2.509951
H 50 7.376359 6.387826 8.112654 8.138304 4.992639 4.326424
H 51 4.946148 5.599030 2.363878 3.508684 6.679538 7.735492
H 52 5.913422 5.924673 4.707611 5.371684 7.792775 8.098910
H 53 5.373545 4.707104 5.926607 5.914506 8.579874 8.513341
H 54 3.510570 2.363072 5.600025 4.947638 8.381828 8.575822
H 55 4.876884 4.510072 4.349580 4.808722 4.150399 4.608565
H 56 7.916872 6.774042 8.144024 8.504047 6.947906 5.633446
Cl 57 9.750957 8.968970 8.842469 9.696238 7.133140 5.638813
H 58 8.653381 8.362282 6.747646 7.960947 5.119637 4.485408
1
0
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------------------
H 49 0.000000
H 50 2.487540 0.000000
H 51 8.473698 8.274797 0.000000
H 52 8.429207 8.464935 2.487309 0.000000
H 53 8.083379 7.712857 4.326867 2.509848 0.000000
H 54 7.775328 6.653802 4.992707 4.326064 2.487576 0.000000
H 55 4.630686 4.202289 4.081846 4.568147 4.643362 4.247133
H 56 4.565698 5.162697 6.835864 5.509773 4.518434 5.192689
Cl 57 5.631087 7.124433 7.122215 5.691785 5.786783 7.274077
H 58 5.571075 6.925985 5.210874 4.693129 5.821192 7.124473
0
H 55 H 56 Cl 57 H 58
------------------------------------------------------
H 55 0.000000
H 56 4.314558 0.000000
Cl 57 5.617472 2.879343 0.000000
H 58 4.315980 4.346028 2.879580 0.000000
CYCLE: 1 TIME: 67.03 TIME LEFT: 3481.7 GRAD.: 168.025 HEAT:-6.048837
CYCLE: 2 TIME: 42.76 TIME LEFT: 3439.0 GRAD.: 154.963 HEAT:-9.826560
CYCLE: 3 TIME: 43.46 TIME LEFT: 3395.5 GRAD.: 131.440 HEAT:-11.86818
CYCLE: 4 TIME: 43.42 TIME LEFT: 3352.1 GRAD.: 98.626 HEAT:-14.84478
CYCLE: 5 TIME: 43.34 TIME LEFT: 3308.7 GRAD.: 100.290 HEAT:-16.00004
CYCLE: 6 TIME: 41.37 TIME LEFT: 3267.4 GRAD.: 92.407 HEAT:-17.80175
CYCLE: 7 TIME: 43.26 TIME LEFT: 3224.1 GRAD.: 81.163 HEAT:-19.64026
CYCLE: 8 TIME: 43.44 TIME LEFT: 3180.7 GRAD.: 72.939 HEAT:-20.48933
CYCLE: 9 TIME: 43.01 TIME LEFT: 3137.7 GRAD.: 62.681 HEAT:-21.21693
CYCLE: 10 TIME: 43.83 TIME LEFT: 3093.8 GRAD.: 47.249 HEAT:-22.15183
CYCLE: 11 TIME: 44.19 TIME LEFT: 3049.6 GRAD.: 43.110 HEAT:-22.38357
CYCLE: 12 TIME: 43.46 TIME LEFT: 3006.2 GRAD.: 44.183 HEAT:-22.68770
CYCLE: 13 TIME: 43.15 TIME LEFT: 2963.0 GRAD.: 41.652 HEAT:-23.22518
CYCLE: 14 TIME: 45.02 TIME LEFT: 2918.0 GRAD.: 41.440 HEAT:-23.48526
CYCLE: 15 TIME: 39.57 TIME LEFT: 2878.5 GRAD.: 44.718 HEAT:-23.86176
CYCLE: 16 TIME: 40.76 TIME LEFT: 2837.7 GRAD.: 38.888 HEAT:-24.30881
CYCLE: 17 TIME: 27.94 TIME LEFT: 2809.7 GRAD.: 49.879 HEAT:-24.35283
CYCLE: 18 TIME: 39.27 TIME LEFT: 2770.5 GRAD.: 38.030 HEAT:-24.92959
CYCLE: 19 TIME: 27.84 TIME LEFT: 2742.6 GRAD.: 34.304 HEAT:-24.76379
CYCLE: 20 TIME: 27.94 TIME LEFT: 2714.7 GRAD.: 23.275 HEAT:-25.49095
CYCLE: 21 TIME: 39.66 TIME LEFT: 2675.0 GRAD.: 22.090 HEAT:-25.68536
CYCLE: 22 TIME: 40.04 TIME LEFT: 2635.0 GRAD.: 24.188 HEAT:-25.79821
CYCLE: 23 TIME: 27.74 TIME LEFT: 2607.3 GRAD.: 38.345 HEAT:-25.87881
CYCLE: 24 TIME: 26.76 TIME LEFT: 2580.5 GRAD.: 25.440 HEAT:-26.36556
CYCLE: 25 TIME: 28.08 TIME LEFT: 2552.4 GRAD.: 31.216 HEAT:-26.46730
CYCLE: 26 TIME: 27.99 TIME LEFT: 2524.4 GRAD.: 23.804 HEAT:-26.69785
CYCLE: 27 TIME: 27.82 TIME LEFT: 2496.6 GRAD.: 25.806 HEAT:-26.94860
CYCLE: 28 TIME: 27.59 TIME LEFT: 2469.0 GRAD.: 14.536 HEAT:-27.21325
CYCLE: 29 TIME: 28.00 TIME LEFT: 2441.0 GRAD.: 13.581 HEAT:-27.31789
TEST ON GRADIENT SATISFIED
HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00
CYCLE: 30 TIME: 28.11 TIME LEFT: 2412.9 GRAD.: 11.424 HEAT:-27.37120
TEST ON GRADIENT SATISFIED
HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00
CYCLE: 31 TIME: 27.79 TIME LEFT: 2385.1 GRAD.: 11.134 HEAT:-27.41232
TEST ON GRADIENT SATISFIED
HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00
CYCLE: 32 TIME: 69.54 TIME LEFT: 2315.6 GRAD.: 12.590 HEAT:-27.41688
HEAT OF FORMATION TEST SATISFIED
HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00
CYCLE: 33 TIME: 68.12 TIME LEFT: 2247.5 GRAD.: 13.042 HEAT:-27.41885
TEST ON X SATISFIED
HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00
THERE HAVE BEEN 3 ATTEMPTS TO REDUCE THE GRADIENT.
DURING THESE ATTEMPTS THE ENERGY DROPPED BY LESS THAN 0.3 KCAL/MOLE
FURTHER CALCULATION IS NOT JUSTIFIED AT THIS TIME.
TO CONTINUE, START AGAIN WITH THE WORD "PRECISE"
-------------------------------------------------------------------------------
XYZ AM1 CHARGE=0 MMOK
GRADIENT TEST NOT PASSED, BUT FURTHER WORK NOT JUSTIFIED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
VERSION 6.01
18-Jun-93
FINAL HEAT OF FORMATION = -27.41944 KCAL
TOTAL ENERGY = -6126.56611 EV
ELECTRONIC ENERGY = -57978.21575 EV
CORE-CORE REPULSION = 51851.64963 EV
GRADIENT NORM = 12.96801
IONIZATION POTENTIAL = 8.79687
NO. OF FILLED LEVELS = 89
MOLECULAR WEIGHT = 490.945
SCF CALCULATIONS = 61
COMPUTATION TIME = 23 MINUTES AND 33.132 SECONDS
FINAL POINT AND DERIVATIVES
PARAMETER ATOM TYPE VALUE GRADIENT
1 1 C CARTESIAN X -0.717688 1.327066 KCAL/ANGSTROM
2 1 C CARTESIAN Y -0.300954 0.363245 KCAL/ANGSTROM
3 1 C CARTESIAN Z 2.989799 -0.035437 KCAL/ANGSTROM
4 2 C CARTESIAN X 0.684196 -0.534881 KCAL/ANGSTROM
5 2 C CARTESIAN Y -0.300193 -0.162472 KCAL/ANGSTROM
6 2 C CARTESIAN Z 2.989292 -0.777339 KCAL/ANGSTROM
7 3 C CARTESIAN X -1.524250 0.607697 KCAL/ANGSTROM
8 3 C CARTESIAN Y 0.967718 0.842530 KCAL/ANGSTROM
9 3 C CARTESIAN Z 2.954531 1.302220 KCAL/ANGSTROM
10 4 N CARTESIAN X -1.270407 -0.290329 KCAL/ANGSTROM
11 4 N CARTESIAN Y 1.893987 -0.610468 KCAL/ANGSTROM
12 4 N CARTESIAN Z 1.889891 -0.442327 KCAL/ANGSTROM
13 5 C CARTESIAN X -0.016861 -0.598541 KCAL/ANGSTROM
14 5 C CARTESIAN Y 2.634162 -1.220360 KCAL/ANGSTROM
15 5 C CARTESIAN Z 1.794857 -0.263448 KCAL/ANGSTROM
16 6 N CARTESIAN X 1.242130 0.265550 KCAL/ANGSTROM
17 6 N CARTESIAN Y 1.904757 -0.837693 KCAL/ANGSTROM
18 6 N CARTESIAN Z 1.911143 0.111236 KCAL/ANGSTROM
19 7 C CARTESIAN X 1.487412 -0.715831 KCAL/ANGSTROM
20 7 C CARTESIAN Y 0.970525 0.400055 KCAL/ANGSTROM
21 7 C CARTESIAN Z 2.970578 1.033082 KCAL/ANGSTROM
22 8 C CARTESIAN X -0.005651 0.480166 KCAL/ANGSTROM
23 8 C CARTESIAN Y 3.186759 -0.233417 KCAL/ANGSTROM
24 8 C CARTESIAN Z 0.250402 -0.424250 KCAL/ANGSTROM
25 9 N CARTESIAN X 1.263478 0.033435 KCAL/ANGSTROM
26 9 N CARTESIAN Y 2.702155 -0.128609 KCAL/ANGSTROM
27 9 N CARTESIAN Z -0.282727 -0.093078 KCAL/ANGSTROM
28 10 C CARTESIAN X 1.525079 -0.552720 KCAL/ANGSTROM
29 10 C CARTESIAN Y 2.654902 -0.518322 KCAL/ANGSTROM
30 10 C CARTESIAN Z -1.692609 0.223308 KCAL/ANGSTROM
31 11 C CARTESIAN X 0.749508 -0.210697 KCAL/ANGSTROM
32 11 C CARTESIAN Y 1.664459 0.479164 KCAL/ANGSTROM
33 11 C CARTESIAN Z -2.515705 -1.346468 KCAL/ANGSTROM
34 12 C CARTESIAN X -0.651766 0.530484 KCAL/ANGSTROM
35 12 C CARTESIAN Y 1.633283 1.497140 KCAL/ANGSTROM
36 12 C CARTESIAN Z -2.524078 0.834548 KCAL/ANGSTROM
37 13 C CARTESIAN X -1.482996 1.209497 KCAL/ANGSTROM
38 13 C CARTESIAN Y 2.597069 0.111760 KCAL/ANGSTROM
39 13 C CARTESIAN Z -1.725106 -1.246297 KCAL/ANGSTROM
40 14 N CARTESIAN X -1.250333 0.792271 KCAL/ANGSTROM
41 14 N CARTESIAN Y 2.670502 0.439348 KCAL/ANGSTROM
42 14 N CARTESIAN Z -0.311244 -0.793983 KCAL/ANGSTROM
43 15 C CARTESIAN X 1.871988 -3.692840 KCAL/ANGSTROM
44 15 C CARTESIAN Y 1.805631 1.125257 KCAL/ANGSTROM
45 15 C CARTESIAN Z 0.639905 0.616938 KCAL/ANGSTROM
46 16 O CARTESIAN X 2.892983 2.482574 KCAL/ANGSTROM
47 16 O CARTESIAN Y 1.128982 -0.649582 KCAL/ANGSTROM
48 16 O CARTESIAN Z 0.403513 -0.369113 KCAL/ANGSTROM
49 17 C CARTESIAN X -1.876741 2.700699 KCAL/ANGSTROM
50 17 C CARTESIAN Y 1.783902 0.404024 KCAL/ANGSTROM
51 17 C CARTESIAN Z 0.608923 0.196291 KCAL/ANGSTROM
52 18 O CARTESIAN X -2.897465 -2.368745 KCAL/ANGSTROM
53 18 O CARTESIAN Y 1.110143 -0.277816 KCAL/ANGSTROM
54 18 O CARTESIAN Z 0.363040 -0.031683 KCAL/ANGSTROM
55 19 C CARTESIAN X -1.407942 -0.760816 KCAL/ANGSTROM
56 19 C CARTESIAN Y -1.513463 -0.711685 KCAL/ANGSTROM
57 19 C CARTESIAN Z 3.109592 -0.121790 KCAL/ANGSTROM
58 20 C CARTESIAN X -0.712478 -1.423846 KCAL/ANGSTROM
59 20 C CARTESIAN Y -2.713228 1.140454 KCAL/ANGSTROM
60 20 C CARTESIAN Z 3.241909 -0.021102 KCAL/ANGSTROM
61 21 C CARTESIAN X 0.681682 -1.263433 KCAL/ANGSTROM
62 21 C CARTESIAN Y -2.716160 -5.358915 KCAL/ANGSTROM
63 21 C CARTESIAN Z 3.237362 1.079685 KCAL/ANGSTROM
64 22 C CARTESIAN X 1.376479 2.442500 KCAL/ANGSTROM
65 22 C CARTESIAN Y -1.510982 5.191937 KCAL/ANGSTROM
66 22 C CARTESIAN Z 3.103020 -0.614919 KCAL/ANGSTROM
67 23 C CARTESIAN X -1.315430 -0.275209 KCAL/ANGSTROM
68 23 C CARTESIAN Y 0.711614 -1.226857 KCAL/ANGSTROM
69 23 C CARTESIAN Z -3.345057 -1.396561 KCAL/ANGSTROM
70 24 C CARTESIAN X -0.594986 -0.543089 KCAL/ANGSTROM
71 24 C CARTESIAN Y -0.170416 -0.086108 KCAL/ANGSTROM
72 24 C CARTESIAN Z -4.147090 0.999199 KCAL/ANGSTROM
73 25 C CARTESIAN X 0.798929 -0.113054 KCAL/ANGSTROM
74 25 C CARTESIAN Y -0.137587 -1.464966 KCAL/ANGSTROM
75 25 C CARTESIAN Z -4.140746 -0.461295 KCAL/ANGSTROM
76 26 C CARTESIAN X 1.466646 0.453206 KCAL/ANGSTROM
77 26 C CARTESIAN Y 0.777931 1.191187 KCAL/ANGSTROM
78 26 C CARTESIAN Z -3.328032 0.782243 KCAL/ANGSTROM
79 27 O CARTESIAN X -2.486657 0.359638 KCAL/ANGSTROM
80 27 O CARTESIAN Y -1.802956 -1.027800 KCAL/ANGSTROM
81 27 O CARTESIAN Z -0.587955 -0.270052 KCAL/ANGSTROM
82 28 O CARTESIAN X 2.387065 0.153283 KCAL/ANGSTROM
83 28 O CARTESIAN Y -1.728989 0.460484 KCAL/ANGSTROM
84 28 O CARTESIAN Z -0.679484 0.106615 KCAL/ANGSTROM
85 29 C CARTESIAN X -1.250993 -1.587928 KCAL/ANGSTROM
86 29 C CARTESIAN Y -2.353433 1.024886 KCAL/ANGSTROM
87 29 C CARTESIAN Z -0.808534 0.846892 KCAL/ANGSTROM
88 30 C CARTESIAN X -0.051886 -0.693295 KCAL/ANGSTROM
89 30 C CARTESIAN Y -1.656023 1.893944 KCAL/ANGSTROM
90 30 C CARTESIAN Z -0.603633 0.413502 KCAL/ANGSTROM
91 31 C CARTESIAN X 1.160251 1.825127 KCAL/ANGSTROM
92 31 C CARTESIAN Y -2.316691 -0.904526 KCAL/ANGSTROM
93 31 C CARTESIAN Z -0.853306 -0.320114 KCAL/ANGSTROM
94 32 C CARTESIAN X 1.185023 0.911464 KCAL/ANGSTROM
95 32 C CARTESIAN Y -3.645457 1.797054 KCAL/ANGSTROM
96 32 C CARTESIAN Z -1.307965 0.417061 KCAL/ANGSTROM
97 33 C CARTESIAN X -0.027670 0.280588 KCAL/ANGSTROM
98 33 C CARTESIAN Y -4.306463 -0.222040 KCAL/ANGSTROM
99 33 C CARTESIAN Z -1.504404 -0.017527 KCAL/ANGSTROM
100 34 C CARTESIAN X -1.252698 -1.148085 KCAL/ANGSTROM
101 34 C CARTESIAN Y -3.683296 1.414291 KCAL/ANGSTROM
102 34 C CARTESIAN Z -1.264485 0.143937 KCAL/ANGSTROM
103 35 H CARTESIAN X -2.373438 0.012352 KCAL/ANGSTROM
104 35 H CARTESIAN Y -0.890155 0.262037 KCAL/ANGSTROM
105 35 H CARTESIAN Z -0.274310 0.218142 KCAL/ANGSTROM
106 36 H CARTESIAN X 2.260989 0.319077 KCAL/ANGSTROM
107 36 H CARTESIAN Y -0.827322 -0.755094 KCAL/ANGSTROM
108 36 H CARTESIAN Z -0.343465 -0.142063 KCAL/ANGSTROM
109 37 H CARTESIAN X -2.625894 -0.774302 KCAL/ANGSTROM
110 37 H CARTESIAN Y 0.712431 0.036430 KCAL/ANGSTROM
111 37 H CARTESIAN Z 2.903201 -0.017807 KCAL/ANGSTROM
112 38 H CARTESIAN X -1.327824 0.162445 KCAL/ANGSTROM
113 38 H CARTESIAN Y 1.517414 -1.178696 KCAL/ANGSTROM
114 38 H CARTESIAN Z 3.922418 -0.342018 KCAL/ANGSTROM
115 39 H CARTESIAN X -0.026039 0.050832 KCAL/ANGSTROM
116 39 H CARTESIAN Y 3.474354 0.249540 KCAL/ANGSTROM
117 39 H CARTESIAN Z 2.544356 0.721255 KCAL/ANGSTROM
118 40 H CARTESIAN X 1.284088 0.067867 KCAL/ANGSTROM
119 40 H CARTESIAN Y 1.510169 -1.129784 KCAL/ANGSTROM
120 40 H CARTESIAN Z 3.943737 0.462504 KCAL/ANGSTROM
121 41 H CARTESIAN X 2.589987 0.535476 KCAL/ANGSTROM
122 41 H CARTESIAN Y 0.718348 0.167882 KCAL/ANGSTROM
123 41 H CARTESIAN Z 2.926714 0.007164 KCAL/ANGSTROM
124 42 H CARTESIAN X -0.019640 -0.003206 KCAL/ANGSTROM
125 42 H CARTESIAN Y 4.311044 0.185405 KCAL/ANGSTROM
126 42 H CARTESIAN Z 0.207642 0.022251 KCAL/ANGSTROM
127 43 H CARTESIAN X 1.311291 0.182543 KCAL/ANGSTROM
128 43 H CARTESIAN Y 3.690187 0.736409 KCAL/ANGSTROM
129 43 H CARTESIAN Z -2.097459 -0.326045 KCAL/ANGSTROM
130 44 H CARTESIAN X 2.630892 0.034859 KCAL/ANGSTROM
131 44 H CARTESIAN Y 2.446494 -0.384729 KCAL/ANGSTROM
132 44 H CARTESIAN Z -1.810051 -0.475587 KCAL/ANGSTROM
133 45 H CARTESIAN X -2.578263 -0.459497 KCAL/ANGSTROM
134 45 H CARTESIAN Y 2.341779 -0.261773 KCAL/ANGSTROM
135 45 H CARTESIAN Z -1.856139 0.101459 KCAL/ANGSTROM
136 46 H CARTESIAN X -1.308091 -0.647178 KCAL/ANGSTROM
137 46 H CARTESIAN Y 3.635592 -0.544750 KCAL/ANGSTROM
138 46 H CARTESIAN Z -2.134320 0.676427 KCAL/ANGSTROM
139 47 H CARTESIAN X -2.509163 0.072729 KCAL/ANGSTROM
140 47 H CARTESIAN Y -1.524029 -0.443220 KCAL/ANGSTROM
141 47 H CARTESIAN Z 3.101070 0.173157 KCAL/ANGSTROM
142 48 H CARTESIAN X -1.262729 0.575351 KCAL/ANGSTROM
143 48 H CARTESIAN Y -3.660286 0.180217 KCAL/ANGSTROM
144 48 H CARTESIAN Z 3.342645 0.166430 KCAL/ANGSTROM
145 49 H CARTESIAN X 1.234808 -0.146901 KCAL/ANGSTROM
146 49 H CARTESIAN Y -3.662253 0.039763 KCAL/ANGSTROM
147 49 H CARTESIAN Z 3.328791 -0.049801 KCAL/ANGSTROM
148 50 H CARTESIAN X 2.477657 0.095237 KCAL/ANGSTROM
149 50 H CARTESIAN Y -1.521639 -0.489249 KCAL/ANGSTROM
150 50 H CARTESIAN Z 3.087502 0.042099 KCAL/ANGSTROM
151 51 H CARTESIAN X -2.416639 -0.289462 KCAL/ANGSTROM
152 51 H CARTESIAN Y 0.675452 -0.193754 KCAL/ANGSTROM
153 51 H CARTESIAN Z -3.351978 -0.247223 KCAL/ANGSTROM
154 52 H CARTESIAN X -1.126639 0.170535 KCAL/ANGSTROM
155 52 H CARTESIAN Y -0.897261 0.020582 KCAL/ANGSTROM
156 52 H CARTESIAN Z -4.779207 0.029889 KCAL/ANGSTROM
157 53 H CARTESIAN X 1.372388 0.129409 KCAL/ANGSTROM
158 53 H CARTESIAN Y -0.837830 -0.271782 KCAL/ANGSTROM
159 53 H CARTESIAN Z -4.766850 -0.155709 KCAL/ANGSTROM
160 54 H CARTESIAN X 2.568408 0.364482 KCAL/ANGSTROM
161 54 H CARTESIAN Y 0.792759 -0.244404 KCAL/ANGSTROM
162 54 H CARTESIAN Z -3.321650 -0.375007 KCAL/ANGSTROM
163 55 H CARTESIAN X -0.062627 -0.071048 KCAL/ANGSTROM
164 55 H CARTESIAN Y -0.615146 -0.442255 KCAL/ANGSTROM
165 55 H CARTESIAN Z -0.260120 -0.592259 KCAL/ANGSTROM
166 56 H CARTESIAN X 2.149835 -0.367450 KCAL/ANGSTROM
167 56 H CARTESIAN Y -4.133407 0.685017 KCAL/ANGSTROM
168 56 H CARTESIAN Z -1.498081 0.119396 KCAL/ANGSTROM
169 57 Cl CARTESIAN X -0.011578 0.064537 KCAL/ANGSTROM
170 57 Cl CARTESIAN Y -5.919566 -0.286873 KCAL/ANGSTROM
171 57 Cl CARTESIAN Z -2.049423 0.062140 KCAL/ANGSTROM
172 58 H CARTESIAN X -2.207701 -0.160593 KCAL/ANGSTROM
173 58 H CARTESIAN Y -4.203241 -0.072038 KCAL/ANGSTROM
174 58 H CARTESIAN Z -1.421191 -0.138768 KCAL/ANGSTROM
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 1.40188 * 1
3 C 1.50377 * 122.40457 * 1 2
4 N 1.43383 * 117.87038 * 54.99223 * 3 1 2
5 C 1.45886 * 121.88772 * -68.24109 * 4 3 1
6 N 1.45966 * 118.84292 * 49.39062 * 5 4 3
7 C 1.43365 * 122.14558 * -48.80992 * 6 5 4
8 C 1.64038 * 103.77581 * 163.85548 * 5 4 3
9 N 1.45937 * 103.77047 * -125.35865 * 8 5 4
10 C 1.43472 * 121.90368 * 163.25531 * 9 8 5
11 C 1.50332 * 117.75357 * -68.44913 * 10 9 8
12 C 1.40165 * 122.25532 * 55.47062 * 11 10 9
13 C 1.50273 * 122.38194 * 0.76600 * 12 11 10
14 N 1.43476 * 117.84393 * -55.84037 * 13 12 11
15 C 1.42218 * 110.21928 * 106.73569 * 6 5 4
16 O 1.24746 * 124.72738 * -172.71822 * 15 6 5
17 C 1.42149 * 122.92688 * 84.62392 * 4 3 1
18 O 1.24751 * 124.64180 * 18.09989 * 17 4 3
19 C 1.40035 * 119.56542 * -175.97265 * 1 2 3
20 C 1.39306 * 120.51496 * 0.67515 * 19 1 2
21 C 1.39417 * 120.04846 * -0.88750 * 20 19 1
22 C 1.39759 * 119.71182 * 0.16169 * 21 20 19
23 C 1.40140 * 119.44405 * 178.04880 * 12 11 10
24 C 1.39294 * 120.58559 * 0.09612 * 23 12 11
25 C 1.39432 * 119.96920 * -0.22427 * 24 23 12
26 C 1.39446 * 119.78899 * 0.12878 * 25 24 23
27 O 3.09181 * 117.43709 * -92.47604 * 18 17 4
28 O 3.09788 * 115.65798 * 94.47459 * 16 15 6
29 C 1.37060 * 123.20981 * -3.21747 * 27 18 17
30 C 1.40222 * 123.20842 * 1.06977 * 29 27 18
31 C 1.37138 * 125.85725 * -3.31080 * 28 16 15
32 C 1.40462 * 115.50929 * -177.46426 * 31 28 16
33 C 1.39504 * 118.58664 * 179.87852 * 32 31 28
34 C 1.39520 * 121.83072 * 0.12624 * 33 32 31
35 H 0.97180 * 14.35294 * 2.26634 * 27 18 17
36 H 0.97047 * 16.86659 * 0.12287 * 28 16 15
37 H 1.13200 * 109.43760 * 176.84012 * 3 1 2
38 H 1.13029 * 107.27789 * -65.61076 * 3 1 2
39 H 1.12595 * 109.16162 * -76.51422 * 5 4 3
40 H 1.13119 * 107.10443 * -53.49864 * 7 6 5
41 H 1.13190 * 106.45136 * -169.23290 * 7 6 5
42 H 1.12518 * 111.85738 * 117.06183 * 8 5 4
43 H 1.13200 * 106.67193 * 53.04634 * 10 9 8
44 H 1.13139 * 106.63574 * 168.74791 * 10 9 8
45 H 1.13223 * 109.20489 * -177.32412 * 13 12 11
46 H 1.12986 * 108.13866 * 64.95205 * 13 12 11
47 H 1.10130 * 120.03461 * -179.40771 * 19 1 2
48 H 1.09993 * 120.03297 * 179.56430 * 20 19 1
49 H 1.09973 * 120.29820 * -179.22674 * 21 20 19
50 H 1.10134 * 119.34574 * -179.23826 * 22 21 20
51 H 1.10182 * 119.90553 * 179.54697 * 23 12 11
52 H 1.10024 * 119.94689 * 179.31985 * 24 23 12
53 H 1.10055 * 120.22178 * 179.52194 * 25 24 23
54 H 1.10188 * 119.40595 * 179.49530 * 26 25 24
55 H 1.09615 * 120.64355 * -0.62389 * 30 29 27
56 H 1.09777 * 119.47515 * -0.11915 * 32 31 28
57 Cl 1.70276 * 119.06043 * -179.75995 * 33 32 31
58 H 1.09860 * 121.82602 * 179.87137 * 34 33 32
INTERATOMIC DISTANCES
0
C 1 C 2 C 3 N 4 C 5 N 6
------------------------------------------------------------------------------
C 1 0.000000
C 2 1.401884 0.000000
C 3 1.503767 2.546770 0.000000
N 4 2.516557 3.137447 1.433830 0.000000
C 5 3.245606 3.244780 2.528656 1.458859 0.000000
N 6 3.141583 2.517041 3.101541 2.512650 1.459663 0.000000
C 7 2.545485 1.503406 3.011706 3.102616 2.532360 1.433650
C 8 4.491708 4.487342 3.813477 2.441064 1.640375 2.441015
N 9 4.863447 4.478367 4.610807 3.434236 2.441361 2.334388
C 10 5.974281 5.599987 5.808692 4.607390 3.813191 3.691857
C 11 6.027114 5.845435 5.964806 4.852012 4.484261 4.460651
C 12 5.843669 5.993361 5.587429 4.464730 4.478623 4.830293
C 13 5.587000 5.942760 4.955349 3.688865 3.813275 4.596512
N 14 4.473271 4.843652 3.693209 2.334176 2.440990 3.426039
C 15 4.082416 3.371195 4.194523 3.383034 2.363922 1.422179
O 16 4.665890 3.688838 5.103493 4.486465 3.559297 2.366450
C 17 3.370253 4.070381 2.508443 1.421492 2.364008 3.381973
O 18 3.693574 4.659886 2.936295 2.364953 3.559580 4.490466
C 19 1.400350 2.421475 2.488741 3.621781 4.567979 4.488139
C 20 2.425418 2.799510 3.780334 4.833804 5.583228 5.188181
C 21 2.802274 2.428671 4.303148 5.184571 5.585224 4.840023
C 22 2.421264 1.399357 3.818407 4.480123 4.564527 3.620206
C 23 6.443058 6.719095 6.308249 5.367003 5.639254 5.965932
C 24 7.139138 7.251282 7.252027 6.415847 6.595955 6.662096
C 25 7.291879 7.132815 7.547305 6.691639 6.601476 6.402574
C 26 6.771286 6.456250 6.960753 5.996980 5.647157 5.363684
O 27 4.264457 5.010919 4.599138 4.613716 5.609430 5.822069
O 28 5.014221 4.289654 5.981360 5.753671 5.562221 4.607204
C 29 4.350220 4.731198 5.026466 5.032141 5.759933 5.634225
C 30 3.897725 3.910141 4.659657 4.506110 4.915249 4.547277
C 31 4.728563 4.365598 5.700307 5.582386 5.736664 5.046732
C 32 5.768603 5.468824 6.840351 6.851339 7.106732 6.416447
C 33 6.059545 6.062199 7.066741 7.177131 7.684889 7.201222
C 34 5.461264 5.769884 6.285361 6.407533 7.127211 6.894571
H 35 3.707166 4.510907 3.820763 3.694847 4.717597 5.065578
H 36 4.501136 3.724434 5.331695 4.986397 4.662927 3.685862
H 37 2.162336 3.462587 1.132000 2.064029 3.424694 4.167425
H 38 2.132723 2.867515 1.130290 2.067914 2.737200 3.286324
H 39 3.863903 3.866471 2.948916 2.115263 1.125946 2.114911
H 40 2.863087 2.132662 3.026473 3.300158 2.752002 2.070965
H 41 3.461743 2.161800 4.121881 4.166506 3.427405 2.062927
H 42 5.431225 5.431065 4.581166 3.199461 2.308937 3.206899
1
0
C 1 C 2 C 3 N 4 C 5 N 6
------------------------------------------------------------------------------
H 43 6.776885 6.495492 6.401152 5.078432 4.246093 4.388786
H 44 6.465294 5.862389 6.492551 5.405088 4.476737 4.008669
H 45 5.824852 6.411073 5.112880 3.992963 4.469456 5.383197
H 46 6.488573 6.760992 5.749842 4.385076 4.255416 5.085783
H 47 2.172021 3.421668 2.683343 3.832010 5.020788 5.219645
H 48 3.421502 3.899436 4.651606 5.741123 6.600599 6.268430
H 49 3.901985 3.423724 5.402694 6.262454 6.600339 5.744682
H 50 3.421965 2.172113 4.714852 5.210446 5.016397 3.827601
H 51 6.637616 7.125922 6.376036 5.502352 6.007112 6.526732
H 52 7.802582 7.999074 7.965359 7.231086 7.544592 7.630410
H 53 8.051228 7.805152 8.442170 7.665468 7.552532 7.220412
H 54 7.199237 6.676285 7.494725 6.565772 6.021048 5.511594
H 55 3.330134 3.348972 3.869855 3.518100 3.844870 3.573050
H 56 6.561360 6.080966 7.703643 7.714005 7.831858 6.993294
Cl 57 7.580313 7.579584 8.646525 8.840500 9.377887 8.858774
H 58 6.074934 6.561190 6.808293 7.001283 7.867199 7.766172
1
0
C 7 C 8 N 9 C 10 C 11 C 12
------------------------------------------------------------------------------
C 7 0.000000
C 8 3.813173 0.000000
N 9 3.692246 1.459368 0.000000
C 10 4.958211 2.530079 1.434725 0.000000
C 11 5.579010 3.246384 2.515386 1.503321 0.000000
C 12 5.933513 3.244763 3.135969 2.544346 1.401646 0.000000
C 13 5.789509 2.536319 3.103968 3.008807 2.545366 1.502725
N 14 4.599513 1.459863 2.514172 3.100214 3.141837 2.516097
C 15 2.505461 2.363209 1.423127 2.506438 3.352278 4.050905
O 16 2.930965 3.558085 2.366662 2.931437 3.661019 4.624971
C 17 4.190050 2.365908 3.391047 4.198580 4.083474 3.367336
O 18 5.103517 3.561967 4.501662 5.115747 4.679194 3.694901
C 19 3.817408 5.677454 6.034546 7.002786 6.811590 6.497081
C 20 4.299207 6.652712 6.756763 7.627119 7.379138 7.220974
C 21 3.783123 6.651226 6.487499 7.339225 7.231335 7.340976
C 22 2.487514 5.667141 5.406161 6.354111 6.484335 6.757545
C 23 6.914492 4.557322 4.471116 3.817780 2.420683 1.401403
C 24 7.503288 5.563800 5.161284 4.301346 2.799259 2.427081
C 25 7.229997 5.566040 4.812926 3.784001 2.427050 2.802519
C 26 6.301588 4.557993 3.608019 2.490189 1.400034 2.421908
O 27 6.012369 5.635201 5.869643 6.098097 5.119762 4.350074
O 28 4.628142 5.545660 4.588562 4.581259 4.191514 4.893045
C 29 5.729681 5.776327 5.670803 5.794099 4.802073 4.381332
C 30 4.695017 4.917728 4.563648 4.717707 3.914569 3.855840
C 31 5.053208 5.732841 5.052231 5.055123 4.333802 4.655876
C 32 6.301163 7.108121 6.430354 6.321243 5.462922 5.719950
C 33 7.082905 7.695986 7.230511 7.134917 6.105624 6.058863
C 34 6.863090 7.144765 6.933179 6.933403 5.845756 5.496700
H 35 5.375648 4.743729 5.111939 5.456870 4.615485 3.793857
H 36 3.848838 4.647922 3.668232 3.806262 3.634855 4.392470
H 37 4.121945 4.474965 5.407065 6.490396 6.454785 5.848120
H 38 3.021695 4.244827 5.079537 6.400114 6.766562 6.482885
H 39 2.956578 2.312002 3.201803 4.585776 5.429679 5.428637
H 40 1.131192 4.256185 4.391384 5.756465 6.483361 6.752431
H 41 1.131896 4.471358 3.999454 5.120783 5.822579 6.407590
H 42 4.589562 1.125185 2.115508 2.956336 3.874613 3.877149
H 43 5.754353 2.738654 2.066821 1.132001 2.143386 2.875144
H 44 5.132294 3.427071 2.065891 1.131392 2.156184 3.456441
H 45 6.458115 3.430720 4.167069 4.118520 3.459458 2.158587
H 46 6.401359 2.754033 3.303432 3.030464 2.874810 2.142875
H 47 4.713008 6.048587 6.598752 7.531131 7.234194 6.712737
H 48 5.398715 7.617364 7.746335 8.544428 8.168371 7.925503
H 49 4.653468 7.610794 7.317758 8.074971 7.922596 8.115291
H 50 2.684239 6.031996 5.538332 6.418751 6.673354 7.157979
H 51 7.436625 5.009657 5.202988 4.712628 3.420815 2.172012
H 52 8.389342 6.575165 6.235927 5.401533 3.899459 3.422684
1
0
C 7 C 8 N 9 C 10 C 11 C 12
------------------------------------------------------------------------------
H 53 7.946771 6.577927 5.714081 4.655475 3.423022 3.903028
H 54 6.386884 5.011643 3.818860 2.685123 2.172050 3.422297
H 55 3.918467 3.836451 3.572611 3.907179 3.308146 3.244692
H 56 6.815999 7.828674 6.999116 6.819772 6.050762 6.492792
Cl 57 8.655676 9.392251 8.892753 8.718378 7.636367 7.594779
H 58 7.727183 7.890205 7.812149 7.812901 6.661303 6.140220
1
0
C 13 N 14 C 15 O 16 C 17 O 18
------------------------------------------------------------------------------
C 13 0.000000
N 14 1.434758 0.000000
C 15 4.180380 3.376622 0.000000
O 16 5.082863 4.478195 1.247464 0.000000
C 17 2.502792 1.423079 3.748920 4.818857 0.000000
O 18 2.927801 2.366943 4.827840 5.790620 1.247512 0.000000
C 19 6.346370 5.406711 5.279553 5.727419 4.164821 4.079894
C 20 7.311921 6.472923 5.819792 5.984849 5.339692 5.261200
C 21 7.585665 6.733603 5.348850 5.263617 5.805582 5.976003
C 22 6.954386 6.003511 4.160815 4.068971 5.259299 5.713527
C 23 2.491437 3.611856 5.218854 5.651258 4.135074 4.051129
C 24 3.783324 4.818092 5.736379 5.878976 5.299237 5.223266
C 25 4.303585 5.172033 5.270880 5.161352 5.780198 5.958544
C 26 3.818249 4.479376 4.118859 4.010250 5.262113 5.725369
O 27 4.654102 4.649397 5.790279 6.206432 3.830153 3.091812
O 28 5.897921 5.720295 3.807838 3.097875 5.672780 6.088824
C 29 5.039980 5.048487 5.398963 5.546964 4.417951 4.009964
C 30 4.625426 4.498954 4.150991 4.176463 4.078416 4.084538
C 31 5.647285 5.565684 4.441823 4.056429 5.308135 5.448646
C 32 6.801578 6.842203 5.829278 5.351780 6.521257 6.486501
C 33 7.058713 7.183075 6.750145 6.458670 6.706546 6.408018
C 34 6.301443 6.424906 6.596869 6.567108 5.812860 5.322702
H 35 3.880519 3.733766 5.111428 5.680805 2.859615 2.163796
H 36 5.258594 4.956328 2.837389 2.187354 4.984611 5.555408
H 37 5.126334 4.007351 5.152527 6.072886 2.640642 2.585410
H 38 5.751891 4.388565 4.593120 5.508972 3.369209 3.911370
H 39 4.595722 3.209287 3.164502 4.313312 3.166800 4.311927
H 40 6.401085 5.086701 3.368713 3.907305 4.602907 5.519673
H 41 6.462060 5.389187 2.631958 2.574290 5.143853 6.069436
H 42 2.968946 2.115474 3.168943 4.318247 3.161692 4.307179
H 43 3.023508 3.285155 3.370327 3.913616 4.595865 5.515824
H 44 4.117519 4.166595 2.643658 2.589285 5.158412 6.088586
H 45 1.132233 2.063531 5.130539 6.042469 2.622955 2.558041
H 46 1.129858 2.063575 4.599781 5.511144 3.358199 3.891119
H 47 6.428720 5.551813 6.028138 6.595336 4.189649 3.819221
H 48 8.055129 7.309578 6.856202 6.988957 6.122862 5.857252
H 49 8.491610 7.715541 6.126488 5.853437 6.836668 6.974749
H 50 7.470724 6.559225 4.174721 3.795008 6.002561 6.575781
H 51 2.685333 3.819235 5.966973 6.519317 4.148360 3.771142
H 52 4.654553 5.718997 6.757527 6.864664 6.064919 5.797258
H 53 5.404069 6.248159 6.039080 5.737004 6.806560 6.952842
H 54 4.713636 5.212604 4.147871 3.754362 6.015905 6.599502
H 55 3.805516 3.494101 3.226909 3.495429 3.130763 3.376574
H 56 7.651686 7.698240 6.318256 5.644561 7.461054 7.512244
Cl 57 8.648891 8.851273 8.393984 8.008457 8.359967 7.972774
H 58 6.845566 7.028291 7.549737 7.601258 6.330623 5.647238
1
0
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------------------
C 19 0.000000
C 20 1.393059 0.000000
C 21 2.414401 1.394171 0.000000
C 22 2.784430 2.414214 1.397585 0.000000
C 23 6.828032 7.448572 7.685462 7.332395 0.000000
C 24 7.424561 7.815178 7.914595 7.632031 1.392937 0.000000
C 25 7.702643 7.963785 7.816601 7.395399 2.413458 1.394316
C 26 7.413282 7.752478 7.478585 6.826836 2.782918 2.412581
O 27 3.862549 4.317889 5.050284 5.350923 3.911068 4.348683
O 28 5.367087 5.094430 4.384577 3.921243 5.174001 4.831777
C 29 4.010223 4.101894 4.498452 4.786814 3.979022 4.042507
C 30 3.955661 4.042556 4.051574 3.974990 3.836359 3.880473
C 31 4.790130 4.520524 4.137893 4.043320 4.637721 4.305388
C 32 5.548303 5.017062 4.666576 4.904022 5.420893 4.827522
C 33 5.567311 5.053201 5.051394 5.569085 5.497948 4.940903
C 34 4.885163 4.641169 4.994377 5.541356 4.862916 4.591549
H 35 3.573722 4.294902 4.999989 5.084650 3.621399 4.321960
H 36 5.084825 5.025242 4.345600 3.623259 4.916162 4.801633
H 37 2.545704 3.938404 4.775663 4.582847 6.384203 7.389899
H 38 3.139001 4.328982 4.736092 4.141962 7.312022 8.276640
H 39 5.206483 6.264499 6.269257 5.208909 6.631776 7.640910
H 40 4.133422 4.723973 4.327091 3.137307 7.779570 8.474477
H 41 4.582342 4.772980 3.941316 2.544326 7.388332 7.808499
H 42 6.653840 7.682917 7.684572 6.650440 5.220790 6.275206
H 43 7.847649 8.579524 8.360503 7.355365 4.162699 4.768557
H 44 7.496421 7.957585 7.478555 6.432218 4.575970 4.766158
H 45 6.394609 7.417840 7.883764 7.421389 2.543435 3.936110
H 46 7.349922 8.340631 8.553298 7.818176 3.164741 4.364111
H 47 1.101305 2.159191 3.408995 3.885665 6.926446 7.617884
H 48 2.164312 1.099928 2.164069 3.412089 7.990097 8.289825
H 49 3.413133 2.167976 1.099727 2.167720 8.377033 8.451619
H 50 3.885670 3.408913 2.162143 1.101338 7.794405 7.975354
H 51 6.896427 7.607015 8.032560 7.799695 1.101825 2.160119
H 52 7.917827 8.234535 8.416876 8.292874 2.163540 1.100241
H 53 8.380039 8.485518 8.250613 7.898608 3.412717 2.167973
H 54 7.905117 8.132433 7.674169 6.928513 3.884755 3.408242
H 55 3.737887 4.133819 4.147364 3.766200 3.584222 3.948383
H 56 6.383771 5.716402 5.156402 5.352133 6.236474 5.500598
Cl 57 6.926687 6.226560 6.220330 6.921704 6.881224 6.147625
H 58 5.329400 5.118626 5.679970 6.368917 5.352869 5.127870
1
0
C 25 C 26 O 27 O 28 C 29 C 30
------------------------------------------------------------------------------
C 25 0.000000
C 26 1.394462 0.000000
O 27 5.117700 5.458719 0.000000
O 28 4.127356 3.761200 4.875142 0.000000
C 29 4.496198 4.851689 1.370600 3.693515 0.000000
C 30 3.942170 3.956314 2.439251 2.441220 1.402221 0.000000
C 31 3.960595 3.974272 3.692462 1.371379 2.411940 1.402888
C 32 4.525359 4.870970 4.170666 2.347923 2.802308 2.446196
C 33 5.001309 5.604433 3.626850 3.626956 2.407298 2.799429
C 34 5.005408 5.617438 2.348622 4.172459 1.405856 2.447143
H 35 5.057628 5.182082 0.971801 4.850793 1.920015 2.466700
H 36 4.127069 3.480727 4.853018 0.970468 3.857373 2.470592
H 37 7.878397 7.455297 4.305199 6.627663 5.006680 4.953078
H 38 8.501572 7.805442 5.719373 6.746631 6.113204 5.673082
H 39 7.643120 6.632025 6.611809 6.579588 6.834141 6.019242
H 40 8.264947 7.310823 6.762511 5.751771 6.628585 5.699840
H 41 7.340948 6.355101 6.669497 4.362946 6.175844 5.008042
H 42 6.274461 5.214684 6.640795 6.562104 6.853036 6.022051
H 43 4.369141 3.165388 6.846725 5.703982 6.689692 5.715919
H 44 3.932645 2.538471 6.763184 4.332700 6.253908 5.048107
H 45 4.772013 4.579670 4.335379 6.527644 4.990404 4.892215
H 46 4.764678 4.158166 5.775645 6.674537 6.134280 5.649977
H 47 8.081435 7.901863 3.699623 6.189317 4.189976 4.447523
H 48 8.524141 8.464349 4.516336 5.764410 4.352044 4.588717
H 49 8.270868 8.005141 5.713772 4.596898 5.000968 4.598315
H 50 7.548596 6.889793 6.183247 3.773776 5.456538 4.476732
H 51 3.409262 3.884711 3.713117 5.999927 4.123347 4.310596
H 52 2.166229 3.411349 4.498503 5.463114 4.231093 4.377925
H 53 1.100546 2.165587 5.769477 4.304683 4.984722 4.475530
H 54 2.160443 1.101879 6.305910 3.656930 5.549964 4.500009
H 55 4.003699 3.700193 2.719245 2.723509 2.175917 1.096149
H 56 4.977469 5.285519 5.268433 2.551001 3.899925 3.432935
Cl 57 6.201760 6.976851 5.020794 5.019079 3.974073 4.502191
H 58 5.741546 6.476801 2.556064 5.271046 2.170813 3.435733
1
0
C 31 C 32 C 33 C 34 H 35 H 36
------------------------------------------------------------------------------
C 31 0.000000
C 32 1.404616 0.000000
C 33 2.407130 1.395041 0.000000
C 34 2.803390 2.438402 1.395203 0.000000
H 35 3.854503 4.617658 4.322836 3.168302 0.000000
H 36 1.920881 3.166994 4.323212 4.620699 4.635369 0.000000
H 37 6.133663 7.158784 7.167081 6.211094 3.567716 6.065748
H 38 6.610478 7.767016 8.065875 7.345542 4.949973 6.047737
H 39 6.818181 8.185276 8.771178 8.200238 5.701237 5.663428
H 40 6.137737 7.360072 8.076890 7.780291 6.077086 4.979789
H 41 5.054123 6.240931 7.192750 7.190747 6.121228 3.631998
H 42 6.815030 8.188662 8.785932 8.221743 5.729321 5.648698
H 43 6.136230 7.379087 8.129634 7.850869 6.154725 4.938250
H 44 5.076030 6.281281 7.263869 7.276966 6.207660 3.606324
H 45 6.056691 7.092940 7.129401 6.197475 3.604100 5.979109
H 46 6.569885 7.740294 8.069232 7.370604 5.007693 5.988580
H 47 5.452522 6.130828 5.925381 5.029832 3.437064 5.924911
H 48 5.028129 5.255462 5.043491 4.607198 4.689314 5.833497
H 49 4.393863 4.637054 5.036728 5.223630 5.803991 4.751352
H 50 4.230560 5.049914 5.926003 6.126018 5.935796 3.507215
H 51 5.290598 5.984999 5.825820 4.971023 3.453264 5.761049
H 52 4.759974 4.994586 4.853321 4.486776 4.674254 5.581821
H 53 4.189017 4.458898 4.963379 5.220567 5.849518 4.511769
H 54 4.212399 5.066206 6.003670 6.234407 6.044858 3.404225
H 55 2.177741 3.440552 3.895547 3.440721 2.327161 2.334771
H 56 2.166902 1.097771 2.184379 3.440115 5.698797 3.503669
Cl 57 3.972981 2.674544 1.702764 2.675333 5.833041 5.831450
H 58 3.901879 3.440133 2.184060 1.098604 3.509891 5.703290
1
0
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------------------
H 37 0.000000
H 38 1.836242 0.000000
H 39 3.810017 2.724575 0.000000
H 40 4.123961 2.612009 2.744580 0.000000
H 41 5.215937 4.120579 3.819078 1.834854 0.000000
H 42 5.196981 4.828589 2.482000 4.847990 5.206820 0.000000
H 43 7.026739 6.922774 4.835441 6.422560 5.975719 2.733191
H 44 7.270180 7.028216 5.203522 5.983031 5.042332 3.817454
H 45 5.030742 5.969497 5.211615 7.017684 7.226481 3.831939
H 46 5.971440 6.416474 4.853830 6.941152 7.022777 2.757015
H 47 2.248229 3.364603 5.608891 4.930030 5.573148 6.972641
H 48 4.601302 5.210466 7.284899 5.794928 5.847123 8.655381
H 49 5.850129 5.809340 7.289460 5.209082 4.603025 8.653824
H 50 5.574160 4.941114 5.614574 3.368917 2.248558 6.967803
H 51 6.258788 7.403462 6.950941 8.223113 8.030574 5.624414
H 52 7.991137 9.032686 8.599821 9.364672 8.706591 7.295242
H 53 8.787449 9.399027 8.602573 9.021930 7.943247 7.293437
H 54 8.107773 8.257255 6.952131 7.412827 6.248845 5.615356
H 55 4.282452 4.862320 4.958874 4.899287 4.355511 4.948535
H 56 8.103148 8.567829 8.885592 7.887512 6.581191 8.883967
Cl 57 8.680237 9.628294 10.456994 9.633155 8.694365 10.476630
H 58 6.560418 7.877451 8.912389 8.580099 8.132904 8.940568
0
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------------------
H 43 0.000000
H 44 1.835953 0.000000
H 45 4.123721 5.210411 0.000000
H 46 2.620210 4.127310 1.834305 0.000000
H 47 8.295097 8.142747 6.286745 7.448058 0.000000
H 48 9.499988 8.888381 8.048774 9.122995 2.485065 0.000000
H 49 9.138294 8.103921 8.801785 9.464167 4.317543 2.497577
H 50 7.443613 6.305203 8.057786 8.258108 4.986839 4.316178
H 51 4.955795 5.567019 2.245061 3.387329 6.818219 8.059039
H 52 5.846363 5.840858 4.598143 5.251201 8.025147 8.580053
H 53 5.256645 4.594918 5.847204 5.841805 8.800084 8.981872
H 54 3.387341 2.241356 5.570943 4.951635 8.508852 8.883695
H 55 4.878459 4.362450 4.197512 4.809634 4.255491 4.867549
H 56 7.891200 6.604834 8.025655 8.527566 7.047503 5.941554
Cl 57 9.700497 8.776725 8.653036 9.643090 7.217080 5.978638
H 58 8.668728 8.232992 6.569914 7.922446 5.264969 4.886912
1
0
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------------------
H 49 0.000000
H 50 2.486990 0.000000
H 51 8.762502 8.381423 0.000000
H 52 8.886014 8.675593 2.484856 0.000000
H 53 8.575296 7.961160 4.318404 2.499764 0.000000
H 54 8.115046 6.814830 4.986519 4.316712 2.485535 0.000000
H 55 4.883491 4.298993 4.094704 4.651222 4.734921 4.275220
H 56 4.935378 5.287379 6.885836 5.654529 4.706389 5.269507
Cl 57 5.964405 7.205973 7.139694 5.823970 5.926535 7.302752
H 58 5.891169 7.033625 5.251023 4.834715 5.944448 7.168191
0
H 55 H 56 Cl 57 H 58
------------------------------------------------------
H 55 0.000000
H 56 4.336553 0.000000
Cl 57 5.598310 2.857629 0.000000
H 58 4.338647 4.358774 2.857167 0.000000
EIGENVALUES
-42.73916 -40.51400 -40.43487 -39.92676 -39.67918 -38.55897 -37.82158 -37.65828
-37.36658 -35.85337 -35.84836 -35.78374 -33.94925 -32.67691 -32.25100 -31.81696
-30.57702 -29.99821 -28.85691 -28.70692 -27.10018 -26.75923 -26.43095 -24.09239
-23.93690 -23.31046 -23.15643 -22.92058 -22.65679 -21.58758 -21.36758 -21.20548
-19.20365 -18.96834 -18.90415 -18.87910 -17.90416 -17.88028 -17.53789 -17.28957
-17.02423 -16.75146 -16.63288 -16.57224 -16.37578 -16.28512 -15.98295 -15.94348
-15.77183 -15.57716 -15.50292 -15.42492 -15.36590 -15.26499 -15.14137 -14.86679
-14.49235 -14.28023 -14.25673 -14.24135 -14.12483 -13.96043 -13.46798 -13.46279
-13.43250 -13.40580 -13.24627 -13.03728 -12.79318 -12.62224 -12.57028 -12.52995
-12.47696 -12.41726 -12.17811 -12.14282 -11.75075 -11.71765 -11.18525 -10.92232
-10.59233 -10.40519 -10.23294 -9.92367 -9.88596 -9.86223 -9.80760 -9.25802
-8.79687 -0.18586 -0.01200 0.10403 0.18464 0.33287 0.47872 0.63033
0.89213 1.05539 1.15445 1.48108 1.53496 1.82234 2.15112 2.51562
2.61735 2.79466 2.87658 3.08665 3.21062 3.24500 3.26081 3.32360
3.35254 3.39125 3.40956 3.44052 3.46514 3.63079 3.63282 3.76871
3.88262 3.89370 3.92581 3.97375 3.97541 4.03047 4.04141 4.14986
4.18179 4.20228 4.24385 4.25552 4.26385 4.27383 4.31090 4.41111
4.72220 4.72650 4.76200 4.77663 4.86900 4.89420 4.89770 4.91477
4.99493 5.22086 5.24745 5.25897 5.26278 5.26827 5.28300 5.37927
5.40487 5.41477 5.51780 5.64467 5.71619 5.74896 5.75386 6.39241
6.54181 6.72436 6.74498
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
1 C -0.1122 4.1122
2 C -0.1114 4.1114
3 C 0.0225 3.9775
4 N -0.3303 5.3303
5 C 0.1075 3.8925
6 N -0.3296 5.3296
7 C 0.0217 3.9783
8 C 0.1075 3.8925
9 N -0.3271 5.3271
10 C 0.0206 3.9794
11 C -0.1126 4.1126
12 C -0.1120 4.1120
13 C 0.0213 3.9787
14 N -0.3301 5.3301
15 C 0.3800 3.6200
16 O -0.3653 6.3653
17 C 0.3821 3.6179
18 O -0.3680 6.3680
19 C -0.1126 4.1126
20 C -0.1167 4.1167
21 C -0.1167 4.1167
22 C -0.1129 4.1129
23 C -0.1129 4.1129
24 C -0.1160 4.1160
25 C -0.1158 4.1158
26 C -0.1128 4.1128
27 O -0.2509 6.2509
28 O -0.2497 6.2497
29 C 0.1345 3.8655
30 C -0.2958 4.2958
31 C 0.1345 3.8655
32 C -0.2044 4.2044
33 C 0.0032 3.9968
34 C -0.2042 4.2042
35 H 0.2407 0.7593
36 H 0.2391 0.7609
37 H 0.1294 0.8706
38 H 0.1035 0.8965
39 H 0.1462 0.8538
40 H 0.1037 0.8963
41 H 0.1296 0.8704
42 H 0.1467 0.8533
43 H 0.1044 0.8956
44 H 0.1290 0.8710
45 H 0.1297 0.8703
46 H 0.1041 0.8959
47 H 0.1422 0.8578
48 H 0.1407 0.8593
49 H 0.1414 0.8586
50 H 0.1424 0.8576
51 H 0.1423 0.8577
52 H 0.1414 0.8586
53 H 0.1419 0.8581
54 H 0.1426 0.8574
55 H 0.1369 0.8631
56 H 0.1623 0.8377
57 Cl -0.0181 7.0181
58 H 0.1625 0.8375
DIPOLE X Y Z TOTAL
POINT-CHG. 0.023 4.088 1.527 4.364
HYBRID -0.001 0.202 0.083 0.218
SUM 0.022 4.290 1.610 4.582
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 C -0.7177 -0.3010 2.9898
2 C 0.6842 -0.3002 2.9893
3 C -1.5242 0.9677 2.9545
4 N -1.2704 1.8940 1.8899
5 C -0.0169 2.6342 1.7949
6 N 1.2421 1.9048 1.9111
7 C 1.4874 0.9705 2.9706
8 C -0.0057 3.1868 0.2504
9 N 1.2635 2.7022 -0.2827
10 C 1.5251 2.6549 -1.6926
11 C 0.7495 1.6645 -2.5157
12 C -0.6518 1.6333 -2.5241
13 C -1.4830 2.5971 -1.7251
14 N -1.2503 2.6705 -0.3112
15 C 1.8720 1.8056 0.6399
16 O 2.8930 1.1290 0.4035
17 C -1.8767 1.7839 0.6089
18 O -2.8975 1.1101 0.3630
19 C -1.4079 -1.5135 3.1096
20 C -0.7125 -2.7132 3.2419
21 C 0.6817 -2.7162 3.2374
22 C 1.3765 -1.5110 3.1030
23 C -1.3154 0.7116 -3.3451
24 C -0.5950 -0.1704 -4.1471
25 C 0.7989 -0.1376 -4.1407
26 C 1.4666 0.7779 -3.3280
27 O -2.4867 -1.8030 -0.5880
28 O 2.3871 -1.7290 -0.6795
29 C -1.2510 -2.3534 -0.8085
30 C -0.0519 -1.6560 -0.6036
31 C 1.1603 -2.3167 -0.8533
32 C 1.1850 -3.6455 -1.3080
33 C -0.0277 -4.3065 -1.5044
34 C -1.2527 -3.6833 -1.2645
35 H -2.3734 -0.8902 -0.2743
36 H 2.2610 -0.8273 -0.3435
37 H -2.6259 0.7124 2.9032
38 H -1.3278 1.5174 3.9224
39 H -0.0260 3.4744 2.5444
40 H 1.2841 1.5102 3.9437
41 H 2.5900 0.7183 2.9267
42 H -0.0196 4.3110 0.2076
43 H 1.3113 3.6902 -2.0975
44 H 2.6309 2.4465 -1.8101
45 H -2.5783 2.3418 -1.8561
46 H -1.3081 3.6356 -2.1343
47 H -2.5092 -1.5240 3.1011
48 H -1.2627 -3.6603 3.3426
49 H 1.2348 -3.6623 3.3288
50 H 2.4777 -1.5216 3.0875
51 H -2.4166 0.6755 -3.3520
52 H -1.1266 -0.8973 -4.7792
53 H 1.3724 -0.8378 -4.7669
54 H 2.5684 0.7928 -3.3216
55 H -0.0626 -0.6151 -0.2601
56 H 2.1498 -4.1334 -1.4981
57 Cl -0.0116 -5.9196 -2.0494
58 H -2.2077 -4.2032 -1.4212
ATOMIC ORBITAL ELECTRON POPULATIONS
1.20729 0.92521 0.94869 1.03098 1.20687 0.92498 0.94868 1.03090
1.20870 1.00622 0.87316 0.88942 1.51903 1.25382 1.43995 1.11745
1.24584 0.77406 0.91333 0.95928 1.51984 1.24402 1.44194 1.12379
1.20873 1.00772 0.87100 0.89087 1.24587 0.77392 0.98758 0.88510
1.52263 1.24153 1.48161 1.08137 1.20901 1.00899 0.98289 0.77850
1.20707 0.92517 0.98335 0.99701 1.20715 0.92531 0.98206 0.99749
1.20871 1.00583 0.98622 0.77795 1.52133 1.25630 1.47844 1.07399
1.22169 0.83872 0.76294 0.79668 1.91762 1.21953 1.42400 1.80415
1.22123 0.83771 0.76231 0.79670 1.91743 1.21892 1.42623 1.80539
1.21965 0.99429 0.91095 0.98771 1.21940 0.94000 0.97501 0.98225
1.22070 0.93979 0.97440 0.98178 1.22066 0.99434 0.91100 0.98688
1.22012 0.99501 0.94240 0.95540 1.21955 0.93859 0.97793 0.97996
1.22010 0.94130 0.97529 0.97914 1.22020 0.99411 0.94298 0.95549
1.86084 1.23671 1.32569 1.82765 1.86070 1.24015 1.32593 1.82293
1.19429 0.84011 0.91535 0.91576 1.21729 0.91131 1.00405 1.16317
1.19430 0.84082 0.91349 0.91689 1.21188 0.97124 0.92855 1.09272
1.20521 0.93594 0.87051 0.98517 1.21239 0.96920 0.93184 1.09082
0.75930 0.76091 0.87055 0.89649 0.85379 0.89634 0.87039 0.85334
0.89560 0.87097 0.87029 0.89594 0.85784 0.85933 0.85857 0.85760
0.85768 0.85857 0.85815 0.85739 0.86310 0.83766 1.98202 1.98780
1.17645 1.87181 0.83747
TOTAL CPU TIME: 1414.85 SECONDS
== MOPAC DONE ==
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