<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>
**** VAMP ****
Erlangen Vectorized Molecular Orbital Package
Version 4.30
(based on AMPAC 1.0 and MOPAC 4.0)
<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>
AM1 Calculation Results
<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>
<> PARASOK - Use some mixed parameters in an AM1,PM3 or MNDOC calc.
<> S1978 - 1978 SULFUR PARAMETERS TO BE USED
<> GRAPH - Generate file for graphics
<>
<>
<>
<> CHARGE ON SYSTEM = -1
<>
<>
<>
<> T= - A TIME of 100.0 seconds requested
<> DUMP=N - Restart file written every 1800.0 seconds
<> 1SCF - Do 1 SCF and then STOP
<> AM1 - The AM1 Hamiltonian to be used
<> PRECISE - Criteria to be increased by 10-100x
<> NOINTER - Interatomic distances not to be printed
<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>
NOINTER T=100 AM1 CHARGE=-1 PRECISE 1SCF PARASOK S1978 GRAPH
Three Tripeptides. Test for Supercomputers
Heat of Formation should be -778.608 Kcal/mole
Atom Atomic Bond Length Bond Angle Twist Angle
Number Symbol (Angstroms) (degrees) (degrees)
1 N
2 C 1.44310 1
3 C 1.54292 114.94647 2 1
4 O 1.25176 120.81164 137.93802 3 2 1
5 C 1.52622 113.71639 -124.35562 2 1 3
6 N 1.37751 * 118.52841 * -38.62469 * 3 2 1
7 C 1.43717 * 153.34813 * 142.25798 * 6 2 1
8 C 1.54628 * 107.18468 * 83.61325 * 7 2 1
9 O 1.24634 * 158.50999 * -178.47680 * 8 2 1
10 C 1.54014 * 130.23829 * -48.92023 * 7 2 1
11 C 1.47261 * 104.39662 * 21.43749 * 10 2 1
12 N 1.39420 * 79.69506 * -18.15026 * 11 2 1
13 C 1.41917 * 139.00333 * 84.32536 * 11 2 1
14 C 1.38575 * 137.82610 * 49.43341 * 12 2 1
15 N 1.36291 * 114.46523 * 140.03378 * 14 2 1
16 N 4.44395 73.65187 -22.49177 1 2 3
17 C 1.43633 136.35791 94.10130 16 2 1
18 C 1.53018 91.67950 139.06736 17 2 1
19 O 1.23514 151.92732 86.39895 18 2 1
20 C 1.53185 100.15156 31.16752 17 2 1
21 S 1.73277 113.38244 -72.42082 20 17 16
22 O 1.35611 124.15469 1.72436 18 17 16
23 N 7.70095 131.08123 32.67108 5 2 1
24 C 1.44742 51.22030 -117.27730 23 5 2
25 C 1.54874 112.12863 17.37443 24 23 5
26 O 1.25065 120.85910 -132.82801 25 24 23
27 C 1.53688 115.83887 -106.17321 24 23 5
28 C 1.51272 110.11565 -53.44211 27 24 23
29 O 1.24694 122.14527 -78.68928 28 27 24
30 N 1.37937 118.10920 98.59519 28 27 24
31 N 7.01329 * 56.74332 * -72.87168 * 3 2 1
32 C 1.44568 * 30.96665 * 30.93638 * 31 2 1
33 C 1.55020 * 71.23845 * -47.72708 * 32 2 1
34 O 1.24555 * 117.21504 * -5.96864 * 33 2 1
35 C 1.52930 * 103.87222 * 57.75268 * 32 2 1
36 C 1.51955 * 51.92740 * 73.93100 * 35 2 1
37 O 1.26628 * 125.58037 * 66.18124 * 36 2 1
38 O 1.27394 * 18.80006 * 147.81797 * 36 2 1
39 N 5.57100 31.01333 -68.09580 3 2 1
40 C 1.43746 95.19143 -71.69193 39 2 1
41 C 1.52648 56.76229 -125.92221 40 2 1
42 O 1.23214 127.70630 -50.89628 41 40 39
43 C 1.55155 114.30499 89.90870 40 39 33
44 C 1.52192 108.91541 -177.67647 43 40 39
45 C 1.51291 112.19977 57.71625 43 40 39
46 C 1.50689 112.35936 159.25443 44 43 40
47 O 1.36459 118.73326 132.05775 41 40 39
48 N 7.76947 153.84810 -151.87697 21 20 17
49 C 1.44013 89.36365 -106.98387 48 21 20
50 C 1.54680 117.18001 -5.46236 49 48 21
51 O 1.24903 119.63567 148.03085 50 49 48
52 C 1.53357 113.08092 -129.52898 49 48 21
53 C 1.49888 115.11075 -49.50815 52 49 48
54 O 1.23250 124.68123 151.24994 53 52 49
55 O 1.36277 122.04609 -31.83691 53 52 49
56 N 10.64810 * 98.31978 * 11.80806 * 3 2 1
57 C 1.44336 * 15.48769 * -52.83939 * 56 2 1
58 C 1.54695 * 59.57550 * 59.68799 * 57 2 1
59 O 1.24473 * 103.88490 * 115.29920 * 58 2 1
60 C 1.54522 * 60.10513 * -164.03163 * 57 2 1
61 O 1.41487 * 49.52783 * -81.63836 * 60 2 1
62 N 6.89330 143.73197 -25.21313 1 2 3
63 C 8.03249 73.67994 18.34323 3 2 1
64 C 9.36889 68.93287 18.92546 3 2 1
65 O 1.23309 88.47988 57.75989 64 2 1
66 O 1.35858 157.59804 -124.65307 64 2 1
67 H 0.99966 110.94284 -41.65272 1 2 3
68 H 1.00779 111.45216 80.33596 1 2 3
69 H 1.13522 106.91334 116.16086 2 1 3
70 H 1.11878 110.25371 -59.51461 5 2 1
71 H 1.11819 110.78307 60.92141 5 2 1
72 H 1.11614 108.99888 -178.84489 5 2 1
73 H 1.00187 * 121.22321 * -8.91429 * 6 3 2
74 H 1.13738 * 108.08432 * 49.39601 * 7 6 3
75 H 1.12525 * 106.61915 * -162.61067 * 10 7 6
76 H 1.12382 * 109.42471 * -45.83086 * 10 7 6
77 H 1.08923 * 127.39437 * -2.46964 * 13 11 10
78 H 1.09484 * 121.80798 * 177.70199 * 14 12 11
79 H 0.99334 120.46659 4.49682 16 8 7
80 H 1.13957 107.91454 29.55224 17 16 8
81 H 1.11494 111.72698 50.26793 20 17 16
82 H 1.11855 109.24403 171.60451 20 17 16
83 H 1.32945 101.07326 37.44461 21 20 17
84 H 0.97070 112.30334 1.92960 22 18 17
85 H 1.00003 74.06847 107.12661 23 5 2
86 H 1.00083 158.94781 -149.55247 23 5 2
87 H 1.13330 106.84270 134.03277 24 23 5
88 H 1.11924 109.91005 71.03761 27 24 23
89 H 1.12359 108.52456 -171.93851 27 24 23
90 H 0.98737 120.09744 15.03332 30 28 27
91 H 0.99068 118.73787 173.82095 30 28 27
92 H 0.99447 * 119.43670 * -1.67601 * 31 25 24
93 H 1.13868 109.36709 38.92492 32 31 25
94 H 1.12164 * 110.55820 * -38.39427 * 35 32 31
95 H 1.12130 * 110.29784 * 81.19695 * 35 32 31
96 H 0.99618 120.38484 -9.38707 39 33 32
97 H 1.13621 107.29235 -28.15473 40 39 33
98 H 1.12743 106.45832 -61.06764 43 40 39
99 H 1.12417 109.41537 38.13484 44 43 40
** H 1.12303 109.04537 -78.54735 44 43 40
** H 1.11934 111.18727 34.13706 45 43 40
** H 1.11614 110.92906 154.83587 45 43 40
** H 1.11848 110.26374 -85.44033 45 43 40
** H 1.11805 111.09630 48.10804 46 44 43
** H 1.11709 110.11047 168.39358 46 44 43
** H 1.11800 110.62097 -71.93967 46 44 43
** H 0.96790 110.11167 -12.72505 47 41 40
** H 0.99928 47.47696 13.44006 48 21 20
** H 0.99964 81.92281 140.22856 48 21 20
** H 1.13561 106.68035 110.74857 49 48 21
** H 1.12437 108.09516 -170.23374 52 49 48
** H 1.12375 110.11274 72.47211 52 49 48
** H 0.99202 * 122.23344 * 0.04818 * 56 50 49
** H 1.13338 * 107.22902 * 68.06941 * 57 56 50
** H 1.12362 * 110.59183 * -26.25598 * 60 57 56
** H 1.12230 * 108.17522 * 93.73779 * 60 57 56
** H 0.99276 119.91315 -5.42718 62 58 57
** H 1.12973 108.86004 -152.11356 63 62 58
** H 1.13272 109.24220 -33.77521 63 62 58
** H 0.97118 111.39032 0.35671 66 64 63
** H 0.96739 * 106.96435 * -153.01849 * 61 60 57
** H 1.95433 65.62178 * -53.71234 * 37 1 2
** H 0.96659 * 110.77150 * 9.87974 55 53 52
Cartesian Coordinates
No. Atom x y z No. Atom x y z
1 7 0.0000 0.0000 0.0000 2 6 1.4431 0.0000 0.0000
3 6 2.0939 1.3990 0.0000 4 8 3.0880 1.6437 0.7202
5 6 2.0570 -0.7886 -1.1536 6 7 1.5140 2.3943 -0.7555
7 6 2.0599 3.7237 -0.7612 8 6 1.9709 4.4853 0.5816
9 8 2.5586 5.5768 0.7109 10 6 1.4567 4.6296 -1.8509
11 6 0.1300 5.1665 -1.5041 12 7 -1.0772 4.5177 -1.7603
13 6 -0.2133 6.4036 -0.8993 14 6 -2.0877 5.3634 -1.3312
15 7 -1.5904 6.5138 -0.7958 16 7 1.2509 3.9399 1.6313
17 6 1.2749 4.5240 2.9433 18 6 2.4284 4.0453 3.8273
19 8 2.5824 4.4307 4.9906 20 6 -0.0231 4.2909 3.7227
21 16 -1.3554 5.2311 3.1366 22 8 3.3847 3.1722 3.4245
23 7 -0.3814 -1.9254 -8.3693 24 6 -0.1713 -2.8993 -7.3193
25 6 -0.0955 -2.2409 -5.9196 26 8 0.8147 -2.5431 -5.1169
27 6 1.0712 -3.7909 -7.4715 28 6 1.0686 -4.4596 -8.8284
29 8 0.3636 -5.4582 -9.0746 30 7 1.8348 -3.9005 -9.8299
31 7 -1.0944 -1.3597 -5.6046 32 6 -1.1791 -0.6600 -4.3423
33 6 -1.7713 -1.5934 -3.2555 34 8 -2.9735 -1.5629 -2.9311
35 6 -2.0473 0.5951 -4.4408 36 6 -1.7326 1.6092 -3.3538
37 8 -2.5273 2.5842 -3.2079 38 8 -0.6853 1.5072 -2.6357
39 7 -0.8908 -2.4785 -2.6632 40 6 -1.3396 -3.3826 -1.6396
41 6 -0.2397 -3.6295 -0.6103 42 8 0.9282 -3.9613 -0.8203
43 6 -1.8474 -4.7486 -2.1720 44 6 -2.3430 -5.5819 -0.9988
45 6 -0.7939 -5.4751 -2.9789 46 6 -3.2873 -6.6742 -1.4299
47 8 -0.5494 -3.5376 0.7155 48 7 -8.1068 8.9981 3.9077
49 6 -8.7629 7.9360 3.1898 50 6 -7.8656 6.8246 2.5964
51 8 -8.3019 5.6573 2.5128 52 6 -9.6384 8.4412 2.0365
53 6-10.5859 9.5462 2.3940 54 8 -10.9854 10.4087 1.6094
55 8-11.1411 9.6497 3.6342 56 7 -6.6072 7.1457 2.1560
57 6 -5.7455 6.1656 1.5395 58 6 -5.6045 4.8939 2.4089
59 8 -5.5246 4.9418 3.6501 60 6 -4.3154 6.6962 1.2921
61 8 -3.8425 6.1098 0.0944 62 7 -5.5578 3.6893 1.7371
63 6 -5.4926 2.4386 2.4260 64 6 -6.8250 1.8335 2.8356
65 8 -7.0434 0.6207 2.8801 66 8 -7.8765 2.5970 3.2320
67 1 -0.3573 0.6976 0.6205 68 1 -0.3686 0.1575 -0.9247
69 1 1.7734 -0.4789 0.9749 70 1 1.7252 -1.8562 -1.1127
71 1 1.7514 -0.3546 -2.1378 72 1 3.1691 -0.7544 -1.0658
73 1 0.7706 2.1935 -1.3963 74 1 3.1789 3.6451 -0.9491
75 1 2.1607 5.4989 -1.9728 76 1 1.4195 4.0693 -2.8243
77 1 0.4660 7.1773 -0.5439 78 1 -3.1451 5.1068 -1.4523
79 1 0.8485 3.0354 1.5498 80 1 1.4467 5.6443 2.8251
81 1 -0.3225 3.2170 3.7141 82 1 0.1148 4.6321 4.7790
83 1 -1.1340 5.1986 1.8261 84 1 3.2732 2.9053 2.4979
85 1 0.3890 -1.2913 -8.4366 86 1 -0.5162 -2.3847 -9.2482
87 1 -1.0798 -3.5768 -7.3134 88 1 1.9971 -3.1880 -7.2929
89 1 1.0360 -4.5900 -6.6824 90 1 2.5282 -3.2332 -9.6089
91 1 1.9141 -4.3802 -10.6931 92 1 -1.7995 -1.1596 -6.2767
93 1 -0.1348 -0.3479 -4.0127 94 1 -1.8815 1.1127 -5.4220
95 1 -3.1328 0.3240 -4.3676 96 1 0.0284 -2.5956 -3.0289
97 1 -2.2188 -2.8896 -1.1154 98 1 -2.7251 -4.5237 -2.8429
99 1 -2.8689 -4.9149 -0.2624 100 1 -1.4599 -6.0263 -0.4660
101 1 0.2316 -5.2788 -2.5754 102 1 -0.9720 -6.5769 -2.9671
103 1 -0.8153 -5.1310 -4.0429 104 1 -2.8731 -7.2450 -2.2975
105 1 -3.4616 -7.3861 -0.5869 106 1 -4.2730 -6.2445 -1.7359
107 1 -1.4175 -3.1241 0.8266 108 1 -7.4533 8.6399 4.5735
109 1 -7.6526 9.6472 3.2980 110 1 -9.4197 7.3926 3.9402
111 1-10.2449 7.5754 1.6533 112 1 -8.9926 8.8043 1.1915
113 1 -6.2492 8.0696 2.2051 114 1 -6.2076 5.8930 0.5411
115 1 -4.3224 7.8144 1.1817 116 1 -3.6787 6.4091 2.1706
117 1 -5.6949 3.6650 0.7542 118 1 -4.9657 1.6863 1.7682
119 1 -4.8918 2.5674 3.3776 120 1 -7.6565 3.5426 3.2083
121 1 -2.8778 6.0769 0.1580 122 1 -1.2075 3.6159 -2.2014
123 1-10.7243 9.0312 4.2491
<> Molecular point group : C1
Swapping parameters for 16 and 91
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)
S: (MNDO): M.J.S.Dewar, H.S. Rzepa, M.L.McKee, J.Am.Chem.Soc.100, 3607 (1978).
<> RHF calculation with 186 doubly occupied levels
NOINTER T=100 AM1 CHARGE=-1 PRECISE 1SCF PARASOK S1978 GRAPH
Three Tripeptides. Test for Supercomputers
Heat of Formation should be -778.608 Kcal/mole
<> 1SCF was specified, so the system was not optimized
<> SCF field was achieved
<> AM1 Calculation
<> *** VAMP *** Version : 4.30
* Heat of formation = -778.608663 Kcal/mol
* Electronic energy =************* eV
* Core-core repulsion =148212.619237 eV
* Total energy =-13762.348681 eV
* Ionization potential = 6.982118 eV
28-Feb-92
* 186 filled levels
* Molecular weight = 965.965
* SCF calculations = 1
* computation time = 282.25 seconds
Atom Atomic Bond Length Bond Angle Twist Angle
Number Symbol (Angstroms) (degrees) (degrees)
1 N
2 C 1.44310 1
3 C 1.54292 114.94647 2 1
4 O 1.25176 120.81164 137.93802 3 2 1
5 C 1.52622 113.71639 -124.35562 2 1 3
6 N 1.37751 * 118.52841 * -38.62469 * 3 2 1
7 C 1.43717 * 153.34813 * 142.25798 * 6 2 1
8 C 1.54628 * 107.18468 * 83.61325 * 7 2 1
9 O 1.24634 * 158.50999 * -178.47680 * 8 2 1
10 C 1.54014 * 130.23829 * -48.92023 * 7 2 1
11 C 1.47261 * 104.39662 * 21.43749 * 10 2 1
12 N 1.39420 * 79.69506 * -18.15026 * 11 2 1
13 C 1.41917 * 139.00333 * 84.32536 * 11 2 1
14 C 1.38575 * 137.82610 * 49.43341 * 12 2 1
15 N 1.36291 * 114.46523 * 140.03378 * 14 2 1
16 N 4.44395 73.65187 -22.49177 1 2 3
17 C 1.43633 136.35791 94.10130 16 2 1
18 C 1.53018 91.67950 139.06736 17 2 1
19 O 1.23514 151.92732 86.39895 18 2 1
20 C 1.53185 100.15156 31.16752 17 2 1
21 S 1.73277 113.38244 -72.42082 20 17 16
22 O 1.35611 124.15469 1.72436 18 17 16
23 N 7.70095 131.08123 32.67108 5 2 1
24 C 1.44742 51.22030 -117.27730 23 5 2
25 C 1.54874 112.12863 17.37443 24 23 5
26 O 1.25065 120.85910 -132.82801 25 24 23
27 C 1.53688 115.83887 -106.17321 24 23 5
28 C 1.51272 110.11565 -53.44211 27 24 23
29 O 1.24694 122.14527 -78.68928 28 27 24
30 N 1.37937 118.10920 98.59519 28 27 24
31 N 7.01329 * 56.74332 * -72.87168 * 3 2 1
32 C 1.44568 * 30.96665 * 30.93638 * 31 2 1
33 C 1.55020 * 71.23845 * -47.72708 * 32 2 1
34 O 1.24555 * 117.21504 * -5.96864 * 33 2 1
35 C 1.52930 * 103.87222 * 57.75268 * 32 2 1
36 C 1.51955 * 51.92740 * 73.93100 * 35 2 1
37 O 1.26628 * 125.58037 * 66.18124 * 36 2 1
38 O 1.27394 * 18.80006 * 147.81797 * 36 2 1
39 N 5.57100 31.01333 -68.09580 3 2 1
40 C 1.43746 95.19143 -71.69193 39 2 1
41 C 1.52648 56.76229 -125.92221 40 2 1
42 O 1.23214 127.70630 -50.89628 41 40 39
43 C 1.55155 114.30499 89.90870 40 39 33
44 C 1.52192 108.91541 -177.67647 43 40 39
45 C 1.51291 112.19977 57.71625 43 40 39
46 C 1.50689 112.35936 159.25443 44 43 40
47 O 1.36459 118.73326 132.05775 41 40 39
48 N 7.76947 153.84810 -151.87697 21 20 17
49 C 1.44013 89.36365 -106.98387 48 21 20
50 C 1.54680 117.18001 -5.46236 49 48 21
51 O 1.24903 119.63567 148.03085 50 49 48
52 C 1.53357 113.08092 -129.52898 49 48 21
53 C 1.49888 115.11075 -49.50815 52 49 48
54 O 1.23250 124.68123 151.24994 53 52 49
55 O 1.36277 122.04609 -31.83691 53 52 49
56 N 10.64810 * 98.31978 * 11.80806 * 3 2 1
57 C 1.44336 * 15.48769 * -52.83939 * 56 2 1
58 C 1.54695 * 59.57550 * 59.68799 * 57 2 1
59 O 1.24473 * 103.88490 * 115.29920 * 58 2 1
60 C 1.54522 * 60.10513 * -164.03163 * 57 2 1
61 O 1.41487 * 49.52783 * -81.63836 * 60 2 1
62 N 6.89330 143.73197 -25.21313 1 2 3
63 C 8.03249 73.67994 18.34323 3 2 1
64 C 9.36889 68.93287 18.92546 3 2 1
65 O 1.23309 88.47988 57.75989 64 2 1
66 O 1.35858 157.59804 -124.65307 64 2 1
67 H 0.99966 110.94284 -41.65272 1 2 3
68 H 1.00779 111.45216 80.33596 1 2 3
69 H 1.13522 106.91334 116.16086 2 1 3
70 H 1.11878 110.25371 -59.51461 5 2 1
71 H 1.11819 110.78307 60.92141 5 2 1
72 H 1.11614 108.99888 -178.84489 5 2 1
73 H 1.00187 * 121.22321 * -8.91429 * 6 3 2
74 H 1.13738 * 108.08432 * 49.39601 * 7 6 3
75 H 1.12525 * 106.61915 * -162.61067 * 10 7 6
76 H 1.12382 * 109.42471 * -45.83086 * 10 7 6
77 H 1.08923 * 127.39437 * -2.46964 * 13 11 10
78 H 1.09484 * 121.80798 * 177.70199 * 14 12 11
79 H 0.99334 120.46659 4.49682 16 8 7
80 H 1.13957 107.91454 29.55224 17 16 8
81 H 1.11494 111.72698 50.26793 20 17 16
82 H 1.11855 109.24403 171.60451 20 17 16
83 H 1.32945 101.07326 37.44461 21 20 17
84 H 0.97070 112.30334 1.92960 22 18 17
85 H 1.00003 74.06847 107.12661 23 5 2
86 H 1.00083 158.94781 -149.55247 23 5 2
87 H 1.13330 106.84270 134.03277 24 23 5
88 H 1.11924 109.91005 71.03761 27 24 23
89 H 1.12359 108.52456 -171.93851 27 24 23
90 H 0.98737 120.09744 15.03332 30 28 27
91 H 0.99068 118.73787 173.82095 30 28 27
92 H 0.99447 * 119.43670 * -1.67601 * 31 25 24
93 H 1.13868 109.36709 38.92492 32 31 25
94 H 1.12164 * 110.55820 * -38.39427 * 35 32 31
95 H 1.12130 * 110.29784 * 81.19695 * 35 32 31
96 H 0.99618 120.38484 -9.38707 39 33 32
97 H 1.13621 107.29235 -28.15473 40 39 33
98 H 1.12743 106.45832 -61.06764 43 40 39
99 H 1.12417 109.41537 38.13484 44 43 40
** H 1.12303 109.04537 -78.54735 44 43 40
** H 1.11934 111.18727 34.13706 45 43 40
** H 1.11614 110.92906 154.83587 45 43 40
** H 1.11848 110.26374 -85.44033 45 43 40
** H 1.11805 111.09630 48.10804 46 44 43
** H 1.11709 110.11047 168.39358 46 44 43
** H 1.11800 110.62097 -71.93967 46 44 43
** H 0.96790 110.11167 -12.72505 47 41 40
** H 0.99928 47.47696 13.44006 48 21 20
** H 0.99964 81.92281 140.22856 48 21 20
** H 1.13561 106.68035 110.74857 49 48 21
** H 1.12437 108.09516 -170.23374 52 49 48
** H 1.12375 110.11274 72.47211 52 49 48
** H 0.99202 * 122.23344 * 0.04818 * 56 50 49
** H 1.13338 * 107.22902 * 68.06941 * 57 56 50
** H 1.12362 * 110.59183 * -26.25598 * 60 57 56
** H 1.12230 * 108.17522 * 93.73779 * 60 57 56
** H 0.99276 119.91315 -5.42718 62 58 57
** H 1.12973 108.86004 -152.11356 63 62 58
** H 1.13272 109.24220 -33.77521 63 62 58
** H 0.97118 111.39032 0.35671 66 64 63
** H 0.96739 * 106.96435 * -153.01849 * 61 60 57
** H 1.95433 65.62178 * -53.71234 * 37 1 2
** H 0.96659 * 110.77150 * 9.87974 55 53 52
<> Accessible Molecular Surface Area : 1027.007 square Angstroms
molecular point group: C1
Eigenvalues
-40.0587 -39.7031 -39.5064 -39.4397 -39.1298 -39.1168 -38.7320 -38.3692
-38.2964 -37.8005 -37.4159 -37.3388 -36.4028 -35.9793 -35.8003 -35.4072
-35.3578 -35.0628 -34.9910 -34.9514 -34.8765 -34.7781 -34.4704 -34.2923
-34.1619 -34.0758 -34.0077 -33.1987 -33.0007 -31.3034 -31.1455 -30.3924
-30.1548 -30.0893 -29.5467 -29.4455 -29.3629 -29.0654 -28.0769 -27.1618
-26.8400 -26.6705 -25.1892 -25.0347 -24.9125 -23.6493 -23.6171 -23.0206
-22.6841 -22.5732 -21.6379 -21.1558 -21.1274 -20.9840 -20.6274 -20.5756
-20.5073 -20.1837 -20.0048 -19.9870 -19.9088 -19.5629 -19.3072 -19.1008
-19.0282 -18.2240 -17.8891 -17.8143 -17.7431 -17.6275 -17.5229 -17.4181
-17.2676 -17.0461 -16.9984 -16.8093 -16.6816 -16.3018 -16.2266 -16.1613
-16.1084 -16.0899 -15.8806 -15.8178 -15.6688 -15.6441 -15.4336 -15.3968
-15.1513 -15.0933 -15.0498 -14.8735 -14.8174 -14.7335 -14.7048 -14.6309
-14.6128 -14.3701 -14.3463 -14.3143 -14.2834 -14.1208 -14.0959 -13.9105
-13.7579 -13.7147 -13.6738 -13.6358 -13.5878 -13.4660 -13.4003 -13.3007
-13.2648 -13.1920 -13.1347 -13.0711 -13.0405 -12.9900 -12.9264 -12.8908
-12.7936 -12.7662 -12.6693 -12.6372 -12.6027 -12.5948 -12.5371 -12.4450
-12.4311 -12.2154 -12.0886 -11.9496 -11.9231 -11.8645 -11.6640 -11.6530
-11.6116 -11.5206 -11.4244 -11.4048 -11.3818 -11.1936 -11.1199 -11.1043
-11.0939 -11.0375 -11.0056 -10.9416 -10.8805 -10.6725 -10.4702 -10.4154
-10.3698 -10.3375 -10.2334 -10.2328 -10.1984 -10.1792 -10.1133 -10.0731
-10.0169 -9.9979 -9.8716 -9.7494 -9.7218 -9.6738 -9.5758 -9.5664
-9.4742 -9.3458 -9.3436 -9.2526 -9.1455 -8.9561 -8.6941 -8.6354
-8.5823 -8.4553 -8.3160 -8.2771 -8.1255 -7.9068 -7.4872 -7.2212
-7.0179 -6.9821 1.9971 2.2093 2.2128 2.3442 2.6074 2.7257
2.7363 2.8008 2.8047 2.8059 2.9072 2.9333 2.9501 3.0821
3.2835 3.3105 3.3317 3.4496 3.6336 3.6398 3.6827 3.7189
3.7345 3.7606 3.9691 4.1057 4.1472 4.2328 4.2674 4.3190
4.3421 4.4307 4.4929 4.5492 4.5858 4.6794 4.7211 4.7951
4.8582 4.9256 4.9505 4.9673 5.0335 5.0402 5.0736 5.0796
5.0963 5.1276 5.2239 5.2509 5.2771 5.2807 5.3199 5.3364
5.3753 5.3776 5.4030 5.4507 5.4884 5.5394 5.5824 5.6165
5.6217 5.6439 5.6681 5.7213 5.7852 5.7894 5.7899 5.8231
5.8661 5.8870 5.9178 6.0039 6.0235 6.1039 6.1151 6.1525
6.2713 6.2872 6.2923 6.3135 6.3217 6.3225 6.3914 6.4490
6.4573 6.4807 6.4965 6.5541 6.5594 6.5882 6.6100 6.7140
6.7412 6.7495 6.7594 6.8732 6.8755 6.9162 6.9459 6.9881
6.9949 7.0018 7.0455 7.0606 7.1719 7.2331 7.4303 7.5123
7.5487 7.6374 7.6841 7.7028 7.7409 7.7656 7.7852 7.8888
7.9210 8.1750 8.1917 8.2201 8.2525 8.3353 8.4023 8.4086
8.4193 8.4822 8.5160 8.7826 8.7828 8.8949 8.9621 10.1565
10.9292
Net atomic charges and dipole contributions
Atom No. Type Charge Atom No. Type Charge
1 N -0.354 2 C -0.024
3 C 0.252 4 O -0.423
5 C -0.222 6 N -0.389
7 C 0.024 8 C 0.304
9 O -0.371 10 C -0.086
11 C -0.159 12 N -0.150
13 C -0.172 14 C -0.106
15 N -0.223 16 N -0.387
17 C -0.021 18 C 0.278
19 O -0.330 20 C -0.183
21 S -0.151 22 O -0.281
23 N -0.344 24 C -0.044
25 C 0.302 26 O -0.396
27 C -0.214 28 C 0.288
29 O -0.368 30 N -0.435
31 N -0.353 32 C 0.025
33 C 0.299 34 O -0.372
35 C -0.218 36 C 0.344
37 O -0.561 38 O -0.645
39 N -0.374 40 C 0.006
41 C 0.302 42 O -0.319
43 C -0.121 44 C -0.163
45 C -0.220 46 C -0.208
47 O -0.289 48 N -0.359
49 C -0.041 50 C 0.273
51 O -0.376 52 C -0.211
53 C 0.310 54 O -0.314
55 O -0.284 56 N -0.364
57 C 0.003 58 C 0.299
59 O -0.368 60 C -0.017
61 O -0.375 62 N -0.370
63 C -0.066 64 C 0.276
65 O -0.324 66 O -0.288
67 H 0.142 68 H 0.194
69 H 0.124 70 H 0.111
71 H 0.090 72 H 0.085
73 H 0.293 74 H 0.125
75 H 0.117 76 H 0.117
77 H 0.179 78 H 0.231
79 H 0.237 80 H 0.168
81 H 0.102 82 H 0.147
83 H 0.122 84 H 0.260
85 H 0.151 86 H 0.163
87 H 0.133 88 H 0.113
89 H 0.145 90 H 0.215
91 H 0.221 92 H 0.246
93 H 0.150 94 H 0.094
95 H 0.122 96 H 0.263
97 H 0.130 98 H 0.110
99 H 0.076 100 H 0.089
101 H 0.103 102 H 0.073
103 H 0.075 104 H 0.074
105 H 0.070 106 H 0.075
107 H 0.233 108 H 0.176
109 H 0.158 110 H 0.134
111 H 0.146 112 H 0.130
113 H 0.233 114 H 0.125
115 H 0.070 116 H 0.094
117 H 0.248 118 H 0.137
119 H 0.143 120 H 0.253
121 H 0.268 122 H 0.329
123 H 0.237
Atomic orbital electron populations :
1.588 1.043 1.547 1.177 1.223 0.888 0.886 1.027
1.258 0.831 0.880 0.779 1.916 1.257 1.837 1.413
1.231 1.006 1.020 0.966 1.475 1.386 1.066 1.463
1.219 1.008 0.839 0.909 1.243 0.748 0.858 0.847
1.916 1.426 1.194 1.834 1.204 0.925 0.988 0.968
1.221 0.873 0.956 1.109 1.472 1.045 1.208 1.425
1.250 0.923 0.955 1.044 1.279 0.954 0.881 0.992
1.740 1.064 1.176 1.244 1.470 1.575 1.258 1.083
1.220 0.931 1.038 0.832 1.253 0.818 0.769 0.882
1.914 1.733 1.537 1.147 1.249 0.900 1.008 1.026
1.892 1.386 1.720 1.153 1.857 1.493 1.579 1.352
1.585 1.477 1.193 1.089 1.225 0.981 0.931 0.907
1.226 0.811 0.783 0.879 1.917 1.342 1.615 1.523
1.234 1.010 1.022 0.947 1.228 0.797 0.832 0.856
1.917 1.402 1.228 1.820 1.471 1.421 1.390 1.153
1.464 1.281 1.434 1.174 1.221 1.046 0.905 0.803
1.241 0.857 0.790 0.813 1.916 1.133 1.693 1.629
1.236 1.011 0.934 1.038 1.209 0.824 0.826 0.798
1.918 1.529 1.357 1.758 1.915 1.338 1.840 1.552
1.469 1.174 1.359 1.371 1.220 0.951 0.926 0.896
1.250 0.889 0.736 0.824 1.913 1.153 1.404 1.849
1.219 0.997 0.927 0.977 1.219 0.997 0.976 0.971
1.227 0.999 0.996 0.999 1.224 0.992 0.981 1.011
1.860 1.401 1.755 1.272 1.577 1.407 1.170 1.205
1.225 0.957 0.904 0.956 1.240 0.808 0.910 0.770
1.916 1.719 1.189 1.551 1.229 0.990 0.999 0.992
1.233 0.794 0.843 0.820 1.914 1.540 1.337 1.523
1.859 1.593 1.611 1.221 1.460 1.150 1.123 1.630
1.224 0.939 0.876 0.958 1.234 0.740 0.842 0.885
1.916 1.477 1.872 1.103 1.232 0.906 0.967 0.913
1.872 1.324 1.829 1.351 1.462 1.755 1.040 1.113
1.224 0.950 0.870 1.022 1.252 0.844 0.880 0.749
1.914 1.802 1.126 1.482 1.858 1.391 1.241 1.798
0.858 0.806 0.876 0.889 0.910 0.915 0.707 0.875
0.883 0.883 0.821 0.769 0.763 0.832 0.898 0.853
0.878 0.740 0.849 0.837 0.867 0.887 0.855 0.785
0.779 0.754 0.850 0.906 0.878 0.737 0.870 0.890
0.924 0.911 0.897 0.927 0.925 0.926 0.930 0.925
0.767 0.824 0.842 0.866 0.854 0.870 0.767 0.875
0.930 0.906 0.752 0.863 0.857 0.747 0.732 0.671
0.763
Data for GRAPH written to disk
356.15u 15.37s 21:08 29% 0+44048k 99+117io 1726pf+0w
|
