forked from qtaim/aimpac
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathhco2.pro
136 lines (133 loc) · 7.48 KB
/
hco2.pro
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
From [email protected] Sat Aug 1 16:05 EDT 1992
Received: from SSCvax.CIS.McMaster.CA by alchemy.chem.utoronto.ca (5.65/1.34)
id AA08891; Sat, 1 Aug 92 16:04:58 -0400
Date: Sat, 1 Aug 1992 16:02 EDT
From: [email protected]
Subject: profil out hco2.pro
Message-Id: <[email protected]>
X-Envelope-To: [email protected], [email protected]
X-Vms-To: @USERS
Status: R
HCO2 profile of del sq rho between C1-O2
START: 0.00000000 0.00000000 0.57942804
ENDPT: 0.00000000 2.11695431 -0.38686460
X Y Z DISTANCE DELSQ RHO VAL
.000000 .000000 .579428 .000000 -10.000000
.000000 .021170 .569765 .023271 -10.000000
.000000 .042339 .560102 .046541 -10.000000
.000000 .063509 .550439 .069812 -10.000000
.000000 .084678 .540776 .093082 -10.000000
.000000 .105848 .531113 .116353 -10.000000
.000000 .127017 .521450 .139624 -10.000000
.000000 .148187 .511788 .162894 -10.000000
.000000 .169356 .502125 .186165 10.000000
.000000 .190526 .492462 .209436 10.000000
.000000 .211695 .482799 .232706 10.000000
.000000 .232865 .473136 .255977 10.000000
.000000 .254035 .463473 .279247 10.000000
.000000 .275204 .453810 .302518 10.000000
.000000 .296374 .444147 .325789 10.000000
.000000 .317543 .434484 .349059 10.000000
.000000 .338713 .424821 .372330 10.000000
.000000 .359882 .415158 .395601 10.000000
.000000 .381052 .405495 .418871 10.000000
.000000 .402221 .395832 .442142 10.000000
.000000 .423391 .386170 .465412 10.000000
.000000 .444560 .376507 .488683 10.000000
.000000 .465730 .366844 .511954 10.000000
.000000 .486899 .357181 .535224 10.000000
.000000 .508069 .347518 .558495 10.000000
.000000 .529239 .337855 .581765 10.000000
.000000 .550408 .328192 .605036 9.223187
.000000 .571578 .318529 .628307 6.671661
.000000 .592747 .308866 .651577 4.673674
.000000 .613917 .299203 .674848 3.124264
.000000 .635086 .289540 .698119 1.932500
.000000 .656256 .279877 .721389 1.021931
.000000 .677425 .270214 .744660 .330081
.000000 .698595 .260551 .767930 -.192872
.000000 .719764 .250889 .791201 -.585862
.000000 .740934 .241226 .814472 -.878856
.000000 .762104 .231563 .837742 -1.094682
.000000 .783273 .221900 .861013 -1.250631
.000000 .804443 .212237 .884284 -1.359807
.000000 .825612 .202574 .907554 -1.432189
.000000 .846782 .192911 .930825 -1.475457
.000000 .867951 .183248 .954095 -1.495605
.000000 .889121 .173585 .977366 -1.497396
.000000 .910290 .163922 1.000637 -1.484684
.000000 .931460 .154259 1.023907 -1.460653
.000000 .952629 .144596 1.047178 -1.427990
.000000 .973799 .134933 1.070449 -1.389007
.000000 .994969 .125270 1.093719 -1.345750
.000000 1.016138 .115608 1.116990 -1.300075
.000000 1.037308 .105945 1.140260 -1.253727
.000000 1.058477 .096282 1.163531 -1.208399
.000000 1.079647 .086619 1.186802 -1.165791
.000000 1.100816 .076956 1.210072 -1.127663
.000000 1.121986 .067293 1.233343 -1.095871
.000000 1.143155 .057630 1.256613 -1.072403
.000000 1.164325 .047967 1.279884 -1.059388
.000000 1.185494 .038304 1.303155 -1.059089
.000000 1.206664 .028641 1.326425 -1.073869
.000000 1.227833 .018978 1.349696 -1.106115
.000000 1.249003 .009315 1.372967 -1.158120
.000000 1.270173 -.000348 1.396237 -1.231901
.000000 1.291342 -.010010 1.419508 -1.328941
.000000 1.312512 -.019673 1.442778 -1.449844
.000000 1.333681 -.029336 1.466049 -1.593868
.000000 1.354851 -.038999 1.489320 -1.758337
.000000 1.376020 -.048662 1.512590 -1.937893
.000000 1.397190 -.058325 1.535861 -2.123558
.000000 1.418359 -.067988 1.559132 -2.301564
.000000 1.439529 -.077651 1.582402 -2.451850
.000000 1.460698 -.087314 1.605673 -2.546094
.000000 1.481868 -.096977 1.628943 -2.545003
.000000 1.503038 -.106640 1.652214 -2.394461
.000000 1.524207 -.116303 1.675485 -2.019873
.000000 1.545377 -.125966 1.698755 -1.317802
.000000 1.566546 -.135629 1.722026 -.143671
.000000 1.587716 -.145291 1.745296 1.705871
.000000 1.608885 -.154954 1.768567 4.517137
.000000 1.630055 -.164617 1.791838 8.690440
.000000 1.651224 -.174280 1.815108 10.000000
.000000 1.672394 -.183943 1.838379 10.000000
.000000 1.693563 -.193606 1.861650 10.000000
.000000 1.714733 -.203269 1.884920 10.000000
.000000 1.735903 -.212932 1.908191 10.000000
.000000 1.757072 -.222595 1.931461 10.000000
.000000 1.778242 -.232258 1.954732 10.000000
.000000 1.799411 -.241921 1.978003 10.000000
.000000 1.820581 -.251584 2.001273 10.000000
.000000 1.841750 -.261247 2.024544 10.000000
.000000 1.862920 -.270909 2.047814 10.000000
.000000 1.884089 -.280572 2.071085 10.000000
.000000 1.905259 -.290235 2.094356 10.000000
.000000 1.926428 -.299898 2.117626 10.000000
.000000 1.947598 -.309561 2.140897 10.000000
.000000 1.968768 -.319224 2.164168 10.000000
.000000 1.989937 -.328887 2.187438 10.000000
.000000 2.011107 -.338550 2.210709 -10.000000
.000000 2.032276 -.348213 2.233979 -10.000000
.000000 2.053446 -.357876 2.257250 -10.000000
.000000 2.074615 -.367539 2.280521 -10.000000
.000000 2.095785 -.377202 2.303791 -10.000000
.000000 2.116954 -.386865 2.327062 -10.000000