l601.orbital.openshell¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l601.orbital.openshell |
| name | l601.orbital.openshell |
| pattern | \s+Alpha\sMolecular\sOrbital\sCoefficients.* |
| endPattern | \s+ALPHA\s+DENSITY\s+MATRIX.* |
| endOffset | 0 |
| repeat | * |
| xml:base | l601/l601.orbital.openshell.xml |
Input
Alpha Molecular Orbital Coefficients
1 2 3 4 5
(A)--O (A)--O (A)--O (A)--O (A)--O
EIGENVALUES -- -19.12263 -10.20803 -10.17915 -10.17756 -10.17534
1 1 C 1S -0.00001 0.00001 0.00107 0.03782 0.99226
2 2S -0.00005 0.00021 0.00021 0.00131 0.05012
3 2PX -0.00002 -0.00015 0.00005 0.00003 -0.00005
4 2PY 0.00001 0.00002 0.00010 0.00007 0.00008
5 2PZ 0.00003 -0.00002 0.00001 0.00000 0.00000
6 3S 0.00025 -0.00268 -0.00173 0.00644 -0.02158
7 3PX 0.00014 -0.00081 -0.00063 -0.00030 -0.00101
8 3PY -0.00025 0.00105 0.00080 -0.00291 0.00183
9 3PZ -0.00026 0.00001 -0.00016 -0.00003 -0.00022
10 4XX -0.00002 -0.00006 -0.00001 -0.00063 -0.00887
11 4YY -0.00002 0.00002 -0.00007 -0.00075 -0.00879
12 4ZZ -0.00004 -0.00005 -0.00005 -0.00058 -0.00852
13 4XY 0.00000 0.00002 -0.00002 -0.00016 -0.00010
14 4XZ 0.00001 0.00002 0.00001 -0.00001 -0.00008
15 4YZ -0.00001 0.00000 0.00000 -0.00003 -0.00001
16 2 C 1S 0.00001 0.00307 -0.00038 0.00040 0.01617
17 2S 0.00012 -0.00068 -0.00027 0.00025 0.00022
18 2PX 0.00003 0.00003 0.00001 0.00010 0.00007
19 2PY -0.00006 -0.00002 0.00001 0.00005 0.00001
20 2PZ -0.00001 0.00005 0.00000 0.00002 0.00002
21 3S 0.00030 0.00953 0.00265 -0.00268 0.00710
22 3PX 0.00009 0.00029 -0.00026 0.00037 -0.00272
23 3PY 0.00031 -0.00389 -0.00098 0.00127 -0.00123
24 3PZ 0.00005 -0.00060 0.00004 0.00015 -0.00048
25 4XX -0.00004 -0.00033 -0.00004 -0.00005 -0.00065
26 4YY -0.00001 -0.00037 -0.00006 -0.00002 -0.00034
27 4ZZ 0.00002 -0.00031 -0.00010 -0.00005 -0.00040
28 4XY 0.00007 0.00015 -0.00003 -0.00002 0.00003
29 4XZ 0.00003 -0.00002 0.00002 0.00000 -0.00006
30 4YZ -0.00001 0.00006 -0.00001 -0.00001 0.00000
31 3 C 1S 0.00000 0.99310 -0.00008 0.00005 -0.00002
32 2S 0.00013 0.05130 -0.00002 -0.00034 0.00012
33 2PX 0.00016 0.00033 0.00009 0.00006 0.00011
34 2PY 0.00000 -0.00019 0.00009 -0.00003 -0.00007
35 2PZ -0.00024 -0.00024 -0.00001 0.00002 0.00000
36 3S -0.00090 -0.02898 -0.00153 0.00342 -0.00285
37 3PX -0.00042 0.00303 0.00139 -0.00138 0.00143
38 3PY -0.00041 0.00079 -0.00118 0.00024 0.00011
39 3PZ 0.00061 0.00195 0.00011 -0.00051 0.00011
40 4XX 0.00020 -0.00882 -0.00005 -0.00010 -0.00001
41 4YY 0.00007 -0.00866 0.00007 -0.00004 -0.00001
42 4ZZ 0.00021 -0.00867 -0.00007 -0.00015 -0.00005
43 4XY -0.00002 0.00012 0.00000 0.00000 0.00002
44 4XZ -0.00015 0.00011 -0.00002 -0.00001 -0.00002
45 4YZ 0.00002 0.00003 0.00000 0.00000 0.00000
46 4 C 1S 0.00004 0.01010 0.01008 -0.00072 -0.00039
47 2S 0.00025 -0.00027 0.00008 0.00008 -0.00029
48 2PX 0.00003 -0.00001 0.00018 0.00010 0.00006
49 2PY -0.00001 -0.00029 -0.00007 -0.00004 -0.00007
50 2PZ -0.00002 0.00001 0.00004 0.00003 0.00001
51 3S -0.00081 0.01062 0.00646 -0.00314 0.00299
52 3PX -0.00058 0.00040 -0.00416 0.00081 -0.00100
53 3PY -0.00023 0.00599 0.00098 -0.00114 0.00150
54 3PZ 0.00012 -0.00046 -0.00081 0.00021 -0.00018
55 4XX -0.00004 -0.00034 -0.00056 0.00001 -0.00003
56 4YY 0.00001 -0.00037 -0.00026 0.00002 -0.00006
57 4ZZ 0.00003 -0.00034 -0.00036 0.00000 -0.00012
58 4XY -0.00008 -0.00008 -0.00005 0.00001 0.00005
59 4XZ 0.00006 0.00001 -0.00005 0.00001 0.00002
60 4YZ 0.00001 -0.00005 -0.00001 0.00001 0.00001
61 5 C 1S -0.00001 0.00000 0.99147 -0.05642 0.00116
62 2S -0.00004 0.00016 0.05011 -0.00342 0.00031
63 2PX -0.00002 -0.00018 -0.00005 0.00005 0.00002
64 2PY -0.00001 -0.00004 -0.00013 -0.00007 -0.00011
65 2PZ 0.00004 -0.00002 0.00000 0.00001 0.00000
66 3S 0.00009 -0.00266 -0.02215 0.00844 -0.00298
67 3PX 0.00001 -0.00005 -0.00145 -0.00048 -0.00066
68 3PY 0.00016 -0.00181 -0.00191 0.00300 -0.00133
69 3PZ -0.00036 0.00009 -0.00026 -0.00011 -0.00012
70 4XX -0.00001 -0.00002 -0.00886 0.00020 0.00001
71 4YY -0.00002 -0.00004 -0.00879 0.00011 -0.00005
72 4ZZ -0.00003 -0.00006 -0.00853 0.00024 -0.00004
73 4XY 0.00000 -0.00006 0.00007 0.00017 -0.00002
74 4XZ 0.00001 0.00003 -0.00008 -0.00001 0.00001
75 4YZ 0.00001 -0.00001 0.00001 0.00003 0.00000
76 6 C 1S 0.00000 -0.00019 0.05605 0.99080 -0.03821
77 2S 0.00003 -0.00033 0.00226 0.05003 -0.00251
78 2PX -0.00001 -0.00003 -0.00005 -0.00010 -0.00003
79 2PY 0.00000 0.00000 0.00004 -0.00003 -0.00006
80 2PZ -0.00001 0.00002 -0.00001 -0.00002 -0.00001
81 3S -0.00033 0.00294 0.00596 -0.02147 0.00804
82 3PX -0.00015 0.00119 0.00228 -0.00200 0.00232
83 3PY 0.00000 -0.00033 -0.00174 0.00014 0.00180
84 3PZ 0.00020 0.00001 0.00048 -0.00038 0.00044
85 4XX -0.00001 -0.00011 -0.00076 -0.00872 0.00008
86 4YY 0.00000 -0.00002 -0.00094 -0.00893 -0.00011
87 4ZZ -0.00001 -0.00013 -0.00073 -0.00851 0.00007
88 4XY 0.00000 -0.00001 0.00013 -0.00001 -0.00013
89 4XZ 0.00000 0.00002 -0.00001 -0.00005 0.00000
90 4YZ 0.00000 -0.00001 0.00003 0.00000 -0.00002
91 7 H 1S 0.00004 0.00007 0.00006 -0.00023 0.00004
92 2S 0.00014 -0.00006 -0.00008 0.00007 0.00273
93 3PX 0.00000 0.00003 0.00002 -0.00001 -0.00008
94 3PY 0.00000 -0.00004 -0.00003 0.00002 0.00007
95 3PZ -0.00001 0.00000 0.00001 -0.00005 0.00022
96 8 H 1S -0.00005 -0.00023 -0.00007 0.00009 -0.00024
97 2S -0.00010 0.00014 0.00001 -0.00011 0.00001
98 3PX 0.00001 0.00002 0.00001 -0.00001 0.00002
99 3PY -0.00001 0.00002 0.00001 -0.00004 0.00002
100 3PZ 0.00002 -0.00005 -0.00003 0.00000 -0.00005
101 9 H 1S -0.00005 0.00016 0.00005 -0.00003 0.00009
102 2S 0.00010 0.00281 -0.00012 0.00014 -0.00005
103 3PX -0.00001 0.00006 -0.00004 0.00002 -0.00004
104 3PY 0.00001 0.00001 0.00004 -0.00001 -0.00001
105 3PZ 0.00006 0.00018 0.00000 -0.00004 0.00000
106 10 H 1S 0.00008 0.00005 -0.00001 -0.00001 0.00005
107 2S 0.00013 0.00123 0.00068 -0.00003 0.00047
108 3PX 0.00005 -0.00006 0.00005 -0.00003 -0.00001
109 3PY 0.00001 0.00006 0.00007 0.00002 0.00002
110 3PZ -0.00001 0.00000 0.00001 -0.00001 0.00000
111 11 H 1S 0.00004 0.00007 0.00004 -0.00023 0.00010
112 2S 0.00011 -0.00009 0.00266 -0.00021 -0.00010
113 3PX 0.00000 0.00001 -0.00007 0.00000 0.00002
114 3PY 0.00001 0.00007 -0.00006 -0.00002 0.00004
115 3PZ -0.00001 0.00001 0.00023 -0.00007 0.00002
116 12 H 1S -0.00001 -0.00004 -0.00023 0.00004 -0.00024
117 2S -0.00006 0.00012 0.00015 0.00273 -0.00015
118 3PX 0.00000 0.00000 -0.00001 -0.00012 0.00000
119 3PY 0.00000 0.00000 -0.00001 0.00000 0.00001
120 3PZ 0.00000 -0.00004 -0.00005 0.00021 -0.00007
121 13 H 1S 0.00004 -0.00010 -0.00023 0.00004 -0.00023
122 2S 0.00004 -0.00004 0.00016 0.00274 -0.00014
123 3PX 0.00001 -0.00004 -0.00002 -0.00003 -0.00003
124 3PY 0.00000 0.00001 -0.00001 0.00000 0.00001
125 3PZ 0.00000 0.00003 0.00004 -0.00023 0.00006
126 14 H 1S -0.00004 0.00009 0.00005 -0.00023 0.00010
127 2S -0.00013 -0.00018 0.00268 -0.00019 -0.00009
128 3PX -0.00001 -0.00001 0.00002 -0.00002 0.00003
129 3PY -0.00002 0.00006 -0.00006 -0.00002 0.00004
130 3PZ 0.00001 -0.00002 -0.00024 0.00007 -0.00001
131 15 H 1S -0.00004 0.00012 0.00006 -0.00023 0.00004
132 2S -0.00002 -0.00006 -0.00009 0.00007 0.00273
133 3PX -0.00001 0.00001 0.00003 -0.00003 0.00001
134 3PY 0.00002 -0.00004 -0.00003 0.00002 0.00006
135 3PZ 0.00002 -0.00001 0.00000 0.00005 -0.00023
136 16 H 1S 0.00007 -0.00032 -0.00006 0.00009 -0.00024
137 2S -0.00047 -0.00019 0.00006 -0.00003 0.00005
138 3PX -0.00001 0.00006 0.00000 -0.00002 0.00000
139 3PY 0.00006 0.00000 0.00001 -0.00004 0.00003
140 3PZ -0.00003 0.00008 0.00003 -0.00001 0.00006
141 17 O 1S 0.99275 -0.00016 0.00002 0.00000 0.00002
142 2S 0.02609 -0.00049 0.00008 0.00000 0.00009
143 2PX 0.00040 0.00008 -0.00004 0.00000 -0.00004
144 2PY -0.00004 0.00000 0.00000 0.00000 0.00001
145 2PZ 0.00098 -0.00005 0.00001 -0.00002 0.00001
146 3S 0.01153 0.00450 -0.00037 -0.00016 -0.00031
147 3PX -0.00028 -0.00118 0.00021 0.00016 0.00020
148 3PY 0.00004 0.00004 0.00004 -0.00001 -0.00003
149 3PZ 0.00021 0.00052 -0.00006 0.00004 -0.00002
150 4XX -0.00798 -0.00045 0.00008 -0.00003 0.00010
151 4YY -0.00802 -0.00031 0.00008 0.00001 0.00007
152 4ZZ -0.00808 -0.00052 0.00006 0.00002 0.00008
153 4XY 0.00001 -0.00002 -0.00004 0.00001 0.00002
154 4XZ 0.00012 0.00035 0.00003 -0.00001 0.00004
155 4YZ -0.00001 -0.00001 0.00001 0.00000 0.00000
156 18 H 1S 0.00025 -0.00004 -0.00009 -0.00001 -0.00010
157 2S -0.00127 0.00033 -0.00010 0.00003 -0.00009
158 3PX 0.00025 -0.00011 0.00004 -0.00001 0.00005
159 3PY -0.00001 0.00000 0.00001 0.00000 0.00000
160 3PZ 0.00006 0.00006 0.00000 0.00001 0.00001
6 7 8 9 10
(A)--O (A)--O (A)--O (A)--O (A)--O
EIGENVALUES -- -10.16985 -10.16673 -1.01062 -0.81810 -0.74345
1 1 C 1S -0.01657 0.00028 -0.00386 -0.07181 -0.12375
2 2S -0.00142 -0.00020 0.00713 0.13563 0.23725
3 2PX -0.00006 -0.00002 0.00386 0.01680 -0.00733
4 2PY 0.00002 0.00003 -0.00154 -0.02691 -0.01541
5 2PZ -0.00001 0.00000 0.00090 0.00451 -0.00136
6 3S 0.00758 0.00182 0.00194 0.09639 0.19629
7 3PX 0.00279 0.00052 0.00030 0.00151 -0.00109
8 3PY -0.00119 -0.00075 -0.00021 -0.00547 -0.00359
9 3PZ 0.00053 0.00012 -0.00227 -0.00077 0.00136
10 4XX -0.00034 -0.00005 0.00046 0.00137 -0.00164
11 4YY -0.00007 -0.00006 -0.00026 -0.00024 -0.00260
12 4ZZ -0.00012 -0.00011 -0.00043 -0.00525 -0.00698
13 4XY -0.00003 0.00002 0.00004 0.00174 0.00449
14 4XZ -0.00006 0.00002 0.00034 0.00161 0.00116
15 4YZ -0.00001 0.00001 -0.00007 0.00025 0.00082
16 2 C 1S 0.99295 0.00075 -0.02011 -0.07648 -0.05523
17 2S 0.05059 0.00013 0.03659 0.14397 0.10649
18 2PX 0.00005 -0.00002 0.01645 -0.01611 -0.05733
19 2PY 0.00004 0.00007 -0.02171 -0.03730 0.03405
20 2PZ 0.00012 0.00001 -0.00269 0.00283 -0.01556
21 3S -0.02290 -0.00216 0.02950 0.10380 0.08582
22 3PX 0.00089 0.00055 0.00266 -0.00809 -0.00865
23 3PY 0.00245 0.00091 -0.00588 -0.00309 0.00790
24 3PZ 0.00020 0.00002 -0.00411 0.00227 -0.00311
25 4XX -0.00894 0.00001 0.00047 -0.00008 0.00606
26 4YY -0.00886 0.00003 0.00347 0.00122 -0.00862
27 4ZZ -0.00863 -0.00004 -0.00172 -0.00567 -0.00259
28 4XY 0.00005 0.00000 -0.00341 -0.00163 0.00213
29 4XZ -0.00006 0.00001 0.00003 0.00204 0.00139
30 4YZ 0.00003 0.00000 0.00018 -0.00098 0.00091
31 3 C 1S -0.00351 -0.01064 -0.08532 -0.09099 0.07438
32 2S -0.00083 -0.00096 0.16118 0.17579 -0.14729
33 2PX 0.00005 0.00011 0.06929 -0.08504 0.03276
34 2PY -0.00013 0.00027 -0.01050 -0.03239 0.11384
35 2PZ 0.00005 0.00008 -0.06163 0.01814 -0.01951
36 3S 0.00850 0.00572 0.04514 0.12430 -0.10614
37 3PX -0.00276 -0.00320 0.00274 -0.01244 0.00355
38 3PY 0.00256 -0.00096 -0.00203 0.00271 0.01683
39 3PZ -0.00068 -0.00048 0.01348 0.00363 -0.00485
40 4XX -0.00024 -0.00010 0.00629 -0.00749 0.00791
41 4YY -0.00047 -0.00022 -0.00800 0.00553 -0.00118
42 4ZZ -0.00027 -0.00020 -0.00070 -0.00882 0.00555
43 4XY 0.00011 -0.00003 -0.00070 0.00237 -0.00765
44 4XZ 0.00000 0.00004 -0.01421 0.00543 -0.00232
45 4YZ 0.00003 -0.00002 0.00082 0.00023 -0.00182
46 4 C 1S -0.00074 0.99240 -0.02971 -0.10998 0.11312
47 2S 0.00004 0.05188 0.05799 0.21012 -0.21980
48 2PX -0.00003 0.00016 0.02631 -0.01645 -0.03804
49 2PY -0.00010 0.00036 0.03097 0.05710 -0.04567
50 2PZ 0.00000 0.00002 -0.00486 0.00279 -0.01225
51 3S -0.00266 -0.01672 0.03235 0.14861 -0.17073
52 3PX 0.00113 0.00156 -0.00368 -0.00482 -0.00193
53 3PY -0.00102 -0.00288 0.00646 0.00094 -0.00105
54 3PZ 0.00027 0.00041 -0.00423 0.00445 -0.00628
55 4XX 0.00005 -0.01009 -0.00017 -0.00140 0.00544
56 4YY 0.00004 -0.00990 0.00226 -0.00130 0.00232
57 4ZZ -0.00002 -0.00975 -0.00176 -0.00565 0.00541
58 4XY 0.00004 0.00015 0.00427 0.00354 -0.00533
59 4XZ 0.00002 -0.00007 -0.00011 0.00178 -0.00071
60 4YZ 0.00002 0.00002 -0.00048 0.00144 -0.00165
61 5 C 1S 0.00028 -0.01043 -0.00505 -0.08992 0.01339
62 2S -0.00025 -0.00091 0.00924 0.16964 -0.02555
63 2PX 0.00001 -0.00017 0.00538 0.02763 -0.07000
64 2PY -0.00001 -0.00007 0.00229 0.03081 0.03194
65 2PZ 0.00000 -0.00001 0.00108 0.00622 -0.01502
66 3S 0.00265 0.00554 0.00107 0.12458 -0.01787
67 3PX 0.00052 0.00212 -0.00122 0.00126 -0.01234
68 3PY 0.00096 0.00209 0.00029 0.00700 0.00519
69 3PZ 0.00009 0.00026 -0.00341 -0.00145 0.00033
70 4XX -0.00004 -0.00033 0.00079 0.00247 -0.00572
71 4YY -0.00006 -0.00007 -0.00038 -0.00160 0.00633
72 4ZZ -0.00010 -0.00015 -0.00061 -0.00676 0.00088
73 4XY -0.00002 0.00003 0.00018 -0.00068 -0.00538
74 4XZ 0.00001 -0.00004 0.00040 0.00223 -0.00153
75 4YZ 0.00000 0.00001 0.00013 -0.00015 -0.00115
76 6 C 1S 0.00031 0.00017 -0.00213 -0.07616 -0.09359
77 2S 0.00023 0.00013 0.00436 0.14363 0.18011
78 2PX -0.00007 -0.00006 0.00221 0.03240 0.00452
79 2PY -0.00010 0.00006 -0.00020 -0.00519 0.05161
80 2PZ -0.00002 -0.00001 0.00045 0.00657 0.00043
81 3S -0.00240 -0.00205 0.00089 0.10411 0.14715
82 3PX -0.00117 -0.00103 -0.00030 0.00594 0.00001
83 3PY 0.00004 0.00013 0.00043 0.00054 0.01008
84 3PZ -0.00019 -0.00016 0.00065 0.00301 -0.00151
85 4XX -0.00002 0.00001 0.00006 -0.00146 -0.00469
86 4YY 0.00000 0.00000 0.00021 0.00260 0.00160
87 4ZZ -0.00003 -0.00003 -0.00007 -0.00574 -0.00519
88 4XY -0.00003 0.00002 -0.00003 -0.00093 0.00530
89 4XZ 0.00000 0.00001 0.00013 0.00103 0.00004
90 4YZ -0.00001 0.00000 -0.00003 -0.00030 0.00100
91 7 H 1S -0.00023 -0.00004 0.00141 0.03645 0.07778
92 2S -0.00003 0.00009 0.00174 0.00725 0.02110
93 3PX 0.00002 0.00000 0.00019 0.00199 0.00340
94 3PY 0.00002 0.00002 -0.00020 -0.00235 -0.00421
95 3PZ -0.00006 -0.00004 -0.00016 -0.00270 -0.00546
96 8 H 1S 0.00006 0.00009 0.00649 0.03846 0.03365
97 2S 0.00269 -0.00016 0.00149 0.00651 0.00963
98 3PX 0.00000 -0.00002 -0.00003 -0.00071 -0.00127
99 3PY 0.00006 0.00000 -0.00041 -0.00261 -0.00141
100 3PZ 0.00026 0.00001 -0.00072 -0.00338 -0.00294
101 9 H 1S -0.00017 0.00002 0.03631 0.04992 -0.05196
102 2S 0.00006 0.00092 0.00327 0.00728 -0.01330
103 3PX 0.00000 -0.00003 -0.00128 -0.00337 0.00275
104 3PY 0.00003 -0.00014 -0.00012 -0.00053 0.00176
105 3PZ -0.00008 -0.00018 -0.00534 -0.00441 0.00435
106 10 H 1S -0.00003 -0.00036 0.01162 0.04635 -0.06615
107 2S -0.00010 0.00130 0.00604 0.00358 -0.01546
108 3PX -0.00001 0.00011 0.00005 -0.00288 0.00318
109 3PY 0.00003 -0.00010 0.00198 0.00489 -0.00657
110 3PZ 0.00000 0.00001 -0.00037 -0.00046 0.00057
111 11 H 1S -0.00006 -0.00012 0.00190 0.04601 -0.00906
112 2S 0.00003 0.00061 0.00169 0.00837 -0.00259
113 3PX 0.00000 0.00008 0.00017 0.00217 -0.00112
114 3PY -0.00002 -0.00001 0.00025 0.00300 -0.00009
115 3PZ -0.00003 -0.00009 -0.00020 -0.00354 0.00050
116 12 H 1S 0.00008 0.00007 0.00063 0.03851 0.05937
117 2S -0.00009 -0.00015 0.00005 0.00698 0.01666
118 3PX 0.00003 0.00002 0.00011 0.00340 0.00442
119 3PY -0.00001 0.00000 -0.00001 -0.00001 0.00071
120 3PZ 0.00002 0.00001 -0.00006 -0.00271 -0.00379
121 13 H 1S 0.00009 0.00008 0.00078 0.03855 0.05905
122 2S -0.00006 -0.00013 0.00010 0.00801 0.01562
123 3PX 0.00004 0.00002 0.00006 0.00218 0.00263
124 3PY -0.00001 0.00001 0.00000 0.00006 0.00078
125 3PZ 0.00000 -0.00001 0.00005 0.00379 0.00516
126 14 H 1S -0.00006 -0.00016 0.00165 0.04509 -0.00814
127 2S 0.00004 0.00051 -0.00193 0.00705 -0.00043
128 3PX -0.00001 0.00004 -0.00004 0.00062 -0.00081
129 3PY -0.00002 -0.00002 0.00003 0.00296 0.00003
130 3PZ 0.00003 0.00012 0.00017 0.00407 -0.00089
131 15 H 1S -0.00024 -0.00003 0.00125 0.03573 0.07791
132 2S -0.00005 0.00006 -0.00122 0.00652 0.02177
133 3PX -0.00001 -0.00002 -0.00002 0.00076 0.00104
134 3PY 0.00002 0.00002 -0.00003 -0.00221 -0.00409
135 3PZ 0.00006 0.00003 0.00014 0.00333 0.00646
136 16 H 1S 0.00012 0.00005 0.01144 0.03420 0.03640
137 2S 0.00271 -0.00010 -0.00033 0.00417 0.01103
138 3PX 0.00007 -0.00001 0.00023 -0.00235 -0.00212
139 3PY 0.00003 -0.00001 -0.00126 -0.00188 -0.00168
140 3PZ -0.00020 0.00000 0.00071 0.00289 0.00228
141 17 O 1S -0.00003 -0.00009 -0.19684 0.05894 -0.03445
142 2S -0.00014 -0.00041 0.43101 -0.13210 0.07746
143 2PX 0.00005 0.00005 0.00235 -0.06799 0.06584
144 2PY -0.00002 0.00004 -0.00388 -0.00205 0.02051
145 2PZ -0.00005 -0.00003 0.10822 -0.01070 -0.00693
146 3S 0.00002 0.00163 0.41822 -0.14869 0.09390
147 3PX -0.00005 -0.00053 -0.01779 -0.02310 0.02519
148 3PY 0.00002 -0.00030 -0.00042 -0.00196 0.01040
149 3PZ 0.00011 0.00039 0.05079 -0.00478 -0.00397
150 4XX -0.00013 -0.00026 0.00294 0.00208 -0.00137
151 4YY -0.00004 -0.00026 -0.01016 0.00241 -0.00116
152 4ZZ -0.00010 -0.00022 0.00365 0.00218 -0.00300
153 4XY -0.00010 0.00013 0.00001 0.00044 -0.00170
154 4XZ -0.00009 -0.00013 -0.00710 -0.00491 0.00510
155 4YZ -0.00001 -0.00002 -0.00086 -0.00023 0.00172
156 18 H 1S 0.00006 0.00003 0.13603 -0.06817 0.04998
157 2S 0.00011 0.00017 0.01607 -0.01623 0.01534
158 3PX -0.00005 -0.00006 -0.02034 0.00760 -0.00473
159 3PY -0.00001 0.00003 0.00061 -0.00036 0.00085
160 3PZ -0.00003 -0.00004 -0.00882 0.00463 -0.00358
Beta Molecular Orbital Coefficients.
1 2 3 4 5
(A)--O (A)--O (A)--O (A)--O (A)--O
EIGENVALUES -- -19.11979 -10.20906 -10.17998 -10.17751 -10.17533
1 1 C 1S -0.00001 0.00001 0.00052 0.03845 0.99225
2 2S -0.00005 0.00021 0.00020 0.00135 0.05012
3 2PX -0.00002 -0.00015 0.00005 0.00003 -0.00006
4 2PY 0.00001 0.00002 0.00010 0.00007 0.00008
5 2PZ 0.00003 -0.00002 0.00001 0.00000 0.00000
6 3S 0.00025 -0.00269 -0.00187 0.00639 -0.02159
7 3PX 0.00014 -0.00081 -0.00063 -0.00031 -0.00101
8 3PY -0.00025 0.00105 0.00086 -0.00289 0.00183
9 3PZ -0.00025 0.00001 -0.00016 -0.00003 -0.00022
10 4XX -0.00002 -0.00006 0.00000 -0.00063 -0.00887
11 4YY -0.00002 0.00002 -0.00006 -0.00075 -0.00879
12 4ZZ -0.00004 -0.00005 -0.00004 -0.00059 -0.00852
13 4XY 0.00000 0.00002 -0.00001 -0.00016 -0.00010
14 4XZ 0.00001 0.00002 0.00001 -0.00001 -0.00008
15 4YZ -0.00001 0.00000 0.00000 -0.00003 -0.00001
16 2 C 1S 0.00001 0.00297 -0.00035 0.00039 0.01576
17 2S 0.00012 -0.00069 -0.00027 0.00025 0.00020
18 2PX 0.00002 0.00003 0.00001 0.00010 0.00007
19 2PY -0.00006 -0.00002 0.00001 0.00005 0.00001
20 2PZ -0.00001 0.00005 0.00000 0.00002 0.00002
21 3S 0.00031 0.00952 0.00270 -0.00263 0.00711
22 3PX 0.00009 0.00029 -0.00027 0.00036 -0.00272
23 3PY 0.00030 -0.00390 -0.00100 0.00125 -0.00124
24 3PZ 0.00006 -0.00060 0.00003 0.00015 -0.00048
25 4XX -0.00004 -0.00033 -0.00004 -0.00005 -0.00065
26 4YY -0.00001 -0.00036 -0.00006 -0.00002 -0.00034
27 4ZZ 0.00002 -0.00031 -0.00010 -0.00005 -0.00040
28 4XY 0.00007 0.00015 -0.00003 -0.00002 0.00003
29 4XZ 0.00003 -0.00002 0.00002 0.00000 -0.00006
30 4YZ -0.00001 0.00006 -0.00001 -0.00001 0.00000
31 3 C 1S 0.00000 0.99309 -0.00001 0.00004 -0.00002
32 2S 0.00012 0.05150 -0.00001 -0.00034 0.00012
33 2PX 0.00017 0.00032 0.00009 0.00006 0.00011
34 2PY 0.00000 -0.00022 0.00009 -0.00003 -0.00007
35 2PZ -0.00025 -0.00026 -0.00001 0.00002 0.00000
36 3S -0.00085 -0.02894 -0.00162 0.00339 -0.00285
37 3PX -0.00039 0.00304 0.00143 -0.00135 0.00143
38 3PY -0.00043 0.00078 -0.00117 0.00021 0.00011
39 3PZ 0.00058 0.00195 0.00012 -0.00051 0.00011
40 4XX 0.00020 -0.00890 -0.00004 -0.00010 -0.00001
41 4YY 0.00007 -0.00873 0.00007 -0.00004 -0.00001
42 4ZZ 0.00021 -0.00872 -0.00006 -0.00015 -0.00005
43 4XY -0.00002 0.00014 0.00000 0.00000 0.00002
44 4XZ -0.00016 0.00011 -0.00002 -0.00001 -0.00002
45 4YZ 0.00002 0.00003 0.00000 0.00000 0.00000
46 4 C 1S 0.00004 0.00740 0.00481 -0.00021 -0.00018
47 2S 0.00024 -0.00044 -0.00021 0.00010 -0.00028
48 2PX 0.00003 -0.00002 0.00019 0.00010 0.00006
49 2PY -0.00001 -0.00030 -0.00007 -0.00004 -0.00007
50 2PZ -0.00002 0.00001 0.00005 0.00003 0.00001
51 3S -0.00081 0.01064 0.00660 -0.00302 0.00299
52 3PX -0.00058 0.00038 -0.00416 0.00073 -0.00100
53 3PY -0.00024 0.00597 0.00101 -0.00112 0.00150
54 3PZ 0.00012 -0.00046 -0.00081 0.00019 -0.00018
55 4XX -0.00004 -0.00030 -0.00052 0.00000 -0.00003
56 4YY 0.00001 -0.00034 -0.00020 0.00001 -0.00007
57 4ZZ 0.00003 -0.00032 -0.00030 -0.00001 -0.00013
58 4XY -0.00008 -0.00008 -0.00006 0.00001 0.00005
59 4XZ 0.00006 0.00001 -0.00005 0.00000 0.00002
60 4YZ 0.00001 -0.00005 -0.00001 0.00001 0.00001
61 5 C 1S -0.00001 -0.00001 0.99242 -0.03653 0.00097
62 2S -0.00004 0.00016 0.05030 -0.00242 0.00030
63 2PX -0.00001 -0.00018 -0.00001 0.00005 0.00002
64 2PY -0.00001 -0.00004 -0.00013 -0.00007 -0.00011
65 2PZ 0.00004 -0.00002 0.00001 0.00001 0.00000
66 3S 0.00007 -0.00267 -0.02229 0.00800 -0.00297
67 3PX 0.00000 -0.00005 -0.00144 -0.00051 -0.00065
68 3PY 0.00015 -0.00181 -0.00198 0.00296 -0.00133
69 3PZ -0.00035 0.00008 -0.00026 -0.00011 -0.00012
70 4XX -0.00001 -0.00002 -0.00888 0.00002 0.00001
71 4YY -0.00001 -0.00004 -0.00885 -0.00006 -0.00005
72 4ZZ -0.00003 -0.00006 -0.00859 0.00007 -0.00003
73 4XY 0.00000 -0.00006 0.00008 0.00018 -0.00002
74 4XZ 0.00001 0.00003 -0.00007 -0.00001 0.00001
75 4YZ 0.00001 -0.00001 0.00002 0.00003 0.00000
76 6 C 1S 0.00000 -0.00019 0.03616 0.99170 -0.03883
77 2S 0.00003 -0.00033 0.00126 0.05005 -0.00254
78 2PX -0.00001 -0.00003 -0.00004 -0.00010 -0.00003
79 2PY 0.00000 0.00000 0.00004 -0.00003 -0.00006
80 2PZ -0.00001 0.00002 -0.00001 -0.00002 -0.00001
81 3S -0.00033 0.00294 0.00639 -0.02134 0.00805
82 3PX -0.00015 0.00119 0.00232 -0.00195 0.00233
83 3PY 0.00000 -0.00032 -0.00174 0.00011 0.00180
84 3PZ 0.00020 0.00002 0.00048 -0.00037 0.00044
85 4XX -0.00001 -0.00011 -0.00058 -0.00873 0.00009
86 4YY 0.00000 -0.00002 -0.00076 -0.00895 -0.00011
87 4ZZ -0.00001 -0.00013 -0.00055 -0.00852 0.00008
88 4XY 0.00000 -0.00001 0.00013 -0.00001 -0.00013
89 4XZ 0.00000 0.00002 -0.00001 -0.00005 0.00000
90 4YZ 0.00000 -0.00001 0.00003 0.00000 -0.00002
91 7 H 1S 0.00004 0.00007 0.00007 -0.00023 0.00004
92 2S 0.00014 -0.00006 -0.00008 0.00007 0.00273
93 3PX 0.00000 0.00003 0.00002 -0.00001 -0.00008
94 3PY 0.00000 -0.00004 -0.00003 0.00001 0.00007
95 3PZ -0.00001 0.00000 0.00001 -0.00005 0.00022
96 8 H 1S -0.00005 -0.00023 -0.00007 0.00009 -0.00024
97 2S -0.00010 0.00014 0.00002 -0.00011 0.00001
98 3PX 0.00001 0.00002 0.00001 -0.00001 0.00002
99 3PY -0.00001 0.00002 0.00001 -0.00004 0.00002
100 3PZ 0.00002 -0.00005 -0.00003 0.00000 -0.00005
101 9 H 1S -0.00005 0.00015 0.00005 -0.00002 0.00009
102 2S 0.00009 0.00280 -0.00012 0.00014 -0.00005
103 3PX -0.00001 0.00006 -0.00004 0.00002 -0.00004
104 3PY 0.00001 0.00001 0.00004 -0.00001 -0.00001
105 3PZ 0.00006 0.00019 0.00000 -0.00004 0.00000
106 10 H 1S 0.00008 0.00005 0.00000 -0.00001 0.00005
107 2S 0.00013 0.00122 0.00067 -0.00001 0.00047
108 3PX 0.00004 -0.00006 0.00005 -0.00003 -0.00001
109 3PY 0.00001 0.00006 0.00007 0.00002 0.00002
110 3PZ -0.00001 0.00000 0.00001 -0.00001 0.00000
111 11 H 1S 0.00004 0.00007 0.00004 -0.00023 0.00010
112 2S 0.00011 -0.00009 0.00265 -0.00016 -0.00010
113 3PX 0.00000 0.00001 -0.00007 0.00000 0.00002
114 3PY 0.00001 0.00007 -0.00006 -0.00002 0.00004
115 3PZ -0.00001 0.00001 0.00023 -0.00006 0.00002
116 12 H 1S -0.00001 -0.00004 -0.00023 0.00003 -0.00024
117 2S -0.00006 0.00012 0.00010 0.00273 -0.00015
118 3PX 0.00000 0.00000 -0.00001 -0.00012 0.00000
119 3PY 0.00000 0.00000 -0.00001 0.00000 0.00001
120 3PZ 0.00000 -0.00004 -0.00005 0.00021 -0.00007
121 13 H 1S 0.00004 -0.00010 -0.00023 0.00004 -0.00023
122 2S 0.00004 -0.00004 0.00011 0.00275 -0.00014
123 3PX 0.00001 -0.00004 -0.00002 -0.00003 -0.00003
124 3PY 0.00000 0.00001 -0.00001 0.00000 0.00001
125 3PZ 0.00000 0.00003 0.00005 -0.00023 0.00006
126 14 H 1S -0.00004 0.00009 0.00005 -0.00023 0.00010
127 2S -0.00012 -0.00019 0.00267 -0.00013 -0.00009
128 3PX -0.00001 -0.00001 0.00002 -0.00002 0.00003
129 3PY -0.00002 0.00006 -0.00006 -0.00002 0.00004
130 3PZ 0.00001 -0.00002 -0.00024 0.00006 -0.00001
131 15 H 1S -0.00004 0.00012 0.00006 -0.00023 0.00004
132 2S -0.00002 -0.00006 -0.00009 0.00007 0.00273
133 3PX -0.00001 0.00001 0.00003 -0.00003 0.00001
134 3PY 0.00002 -0.00004 -0.00003 0.00001 0.00006
135 3PZ 0.00002 -0.00001 0.00000 0.00005 -0.00023
136 16 H 1S 0.00007 -0.00032 -0.00006 0.00009 -0.00024
137 2S -0.00046 -0.00019 0.00006 -0.00003 0.00005
138 3PX -0.00001 0.00006 0.00000 -0.00002 0.00000
139 3PY 0.00006 0.00000 0.00001 -0.00004 0.00003
140 3PZ -0.00003 0.00008 0.00003 -0.00001 0.00006
141 17 O 1S 0.99279 -0.00016 0.00002 0.00000 0.00002
142 2S 0.02600 -0.00049 0.00008 0.00000 0.00009
143 2PX 0.00043 0.00008 -0.00004 -0.00001 -0.00004
144 2PY 0.00000 0.00000 0.00000 0.00000 0.00001
145 2PZ 0.00095 -0.00005 0.00001 -0.00002 0.00001
146 3S 0.01136 0.00448 -0.00038 -0.00017 -0.00031
147 3PX -0.00026 -0.00118 0.00021 0.00017 0.00020
148 3PY 0.00003 0.00004 0.00004 -0.00001 -0.00003
149 3PZ 0.00020 0.00052 -0.00006 0.00004 -0.00002
150 4XX -0.00790 -0.00045 0.00008 -0.00003 0.00010
151 4YY -0.00795 -0.00030 0.00008 0.00001 0.00007
152 4ZZ -0.00802 -0.00051 0.00006 0.00002 0.00008
153 4XY -0.00001 -0.00002 -0.00004 0.00001 0.00002
154 4XZ 0.00015 0.00035 0.00003 -0.00001 0.00004
155 4YZ 0.00001 -0.00001 0.00001 0.00000 0.00000
156 18 H 1S 0.00023 -0.00004 -0.00008 -0.00001 -0.00010
157 2S -0.00125 0.00033 -0.00010 0.00003 -0.00009
158 3PX 0.00026 -0.00011 0.00004 -0.00001 0.00005
159 3PY -0.00001 0.00000 0.00001 0.00000 0.00000
160 3PZ 0.00006 0.00006 0.00000 0.00001 0.00001
6 7 8 9 10
(A)--O (A)--O (A)--O (A)--O (A)--O
EIGENVALUES -- -10.16971 -10.15383 -1.00383 -0.80944 -0.73575
1 1 C 1S -0.01616 0.00008 -0.00404 -0.08488 -0.03583
2 2S -0.00140 -0.00020 0.00735 0.16004 0.06904
3 2PX -0.00006 -0.00002 0.00400 0.01791 -0.06423
4 2PY 0.00002 0.00003 -0.00153 -0.02901 -0.03985
5 2PZ -0.00001 0.00000 0.00092 0.00481 -0.01326
6 3S 0.00757 0.00167 0.00273 0.11889 0.05781
7 3PX 0.00279 0.00047 0.00062 0.00276 -0.01378
8 3PY -0.00119 -0.00071 -0.00031 -0.00694 -0.00670
9 3PZ 0.00053 0.00011 -0.00225 -0.00041 -0.00015
10 4XX -0.00035 -0.00005 0.00047 0.00136 -0.00609
11 4YY -0.00007 -0.00006 -0.00029 -0.00063 0.00509
12 4ZZ -0.00013 -0.00011 -0.00048 -0.00618 -0.00202
13 4XY -0.00003 0.00002 0.00005 0.00222 0.00504
14 4XZ -0.00006 0.00002 0.00036 0.00183 -0.00115
15 4YZ -0.00001 0.00001 -0.00007 0.00032 0.00092
16 2 C 1S 0.99296 0.00012 -0.02075 -0.08625 0.07715
17 2S 0.05058 0.00008 0.03764 0.16263 -0.14861
18 2PX 0.00005 -0.00001 0.01679 -0.02025 -0.04411
19 2PY 0.00005 0.00005 -0.02194 -0.03585 0.03953
20 2PZ 0.00011 0.00002 -0.00280 0.00177 -0.01659
21 3S -0.02290 -0.00205 0.03083 0.11758 -0.11954
22 3PX 0.00089 0.00046 0.00325 -0.00716 -0.00549
23 3PY 0.00245 0.00087 -0.00641 -0.00240 0.00466
24 3PZ 0.00020 -0.00003 -0.00390 0.00255 -0.00576
25 4XX -0.00893 0.00002 0.00045 0.00032 0.00644
26 4YY -0.00886 0.00006 0.00338 0.00012 -0.00278
27 4ZZ -0.00862 -0.00002 -0.00181 -0.00629 0.00445
28 4XY 0.00005 0.00000 -0.00346 -0.00159 0.00439
29 4XZ -0.00006 0.00001 0.00003 0.00227 -0.00060
30 4YZ 0.00003 0.00000 0.00020 -0.00091 0.00156
31 3 C 1S -0.00342 -0.00793 -0.08565 -0.08632 0.10994
32 2S -0.00083 -0.00082 0.16256 0.16715 -0.21811
33 2PX 0.00005 0.00020 0.07036 -0.08023 0.04584
34 2PY -0.00013 0.00043 -0.00926 -0.01482 -0.00125
35 2PZ 0.00005 0.00010 -0.06232 0.01627 -0.02783
36 3S 0.00850 0.00494 0.05098 0.13587 -0.17482
37 3PX -0.00276 -0.00304 0.00276 -0.01712 0.01120
38 3PY 0.00257 -0.00066 -0.00433 -0.00088 -0.00413
39 3PZ -0.00068 -0.00038 0.01284 0.00215 -0.00737
40 4XX -0.00024 -0.00017 0.00639 -0.00673 0.01108
41 4YY -0.00047 -0.00037 -0.00805 0.00482 -0.00330
42 4ZZ -0.00027 -0.00018 -0.00059 -0.00817 0.00744
43 4XY 0.00010 -0.00011 -0.00088 0.00100 0.00101
44 4XZ 0.00000 0.00003 -0.01433 0.00510 -0.00349
45 4YZ 0.00003 -0.00003 0.00082 -0.00024 0.00068
46 4 C 1S -0.00011 0.99297 -0.02670 -0.08750 0.03708
47 2S 0.00008 0.04844 0.05142 0.16483 -0.07231
48 2PX -0.00003 0.00021 0.02520 -0.01911 -0.07953
49 2PY -0.00010 0.00037 0.03009 0.05287 -0.07397
50 2PZ 0.00000 0.00005 -0.00281 0.00126 -0.02151
51 3S -0.00267 -0.01577 0.02154 0.08622 -0.03763
52 3PX 0.00114 0.00152 -0.00372 -0.00096 -0.01237
53 3PY -0.00102 -0.00258 0.00424 -0.00729 -0.00179
54 3PZ 0.00027 0.00039 -0.00371 0.00408 -0.00681
55 4XX 0.00004 -0.00853 0.00078 0.00297 0.00738
56 4YY 0.00003 -0.00822 0.00343 0.00353 -0.00729
57 4ZZ -0.00002 -0.00951 -0.00388 -0.01223 0.00516
58 4XY 0.00004 0.00017 0.00407 0.00286 -0.00435
59 4XZ 0.00002 0.00026 0.00081 0.00434 -0.00066
60 4YZ 0.00002 0.00003 -0.00032 0.00119 -0.00171
61 5 C 1S 0.00024 -0.00514 -0.00458 -0.08845 -0.08921
62 2S -0.00025 -0.00054 0.00807 0.16642 0.17407
63 2PX 0.00001 -0.00028 0.00470 0.01825 -0.04898
64 2PY -0.00001 -0.00008 0.00222 0.03438 0.02692
65 2PZ 0.00000 -0.00003 0.00099 0.00431 -0.01058
66 3S 0.00265 0.00508 0.00335 0.13750 0.13683
67 3PX 0.00052 0.00193 -0.00041 0.00483 -0.01276
68 3PY 0.00096 0.00198 0.00116 0.01021 0.00043
69 3PZ 0.00009 0.00022 -0.00325 -0.00026 0.00053
70 4XX -0.00004 -0.00055 0.00061 0.00159 -0.00492
71 4YY -0.00006 -0.00013 -0.00034 -0.00069 0.00095
72 4ZZ -0.00010 -0.00017 -0.00060 -0.00668 -0.00477
73 4XY -0.00002 0.00001 0.00020 -0.00106 -0.00648
74 4XZ 0.00001 -0.00009 0.00036 0.00204 -0.00009
75 4YZ 0.00000 0.00001 0.00013 -0.00023 -0.00138
76 6 C 1S 0.00030 0.00007 -0.00211 -0.08610 -0.11921
77 2S 0.00023 0.00011 0.00436 0.16275 0.22942
78 2PX -0.00007 -0.00005 0.00212 0.03328 0.00414
79 2PY -0.00010 0.00005 -0.00005 -0.00080 -0.02206
80 2PZ -0.00002 -0.00001 0.00044 0.00673 0.00113
81 3S -0.00240 -0.00192 0.00019 0.11741 0.19263
82 3PX -0.00117 -0.00096 -0.00061 0.00518 0.00220
83 3PY 0.00005 0.00014 0.00064 0.00121 -0.00537
84 3PZ -0.00019 -0.00015 0.00059 0.00269 -0.00141
85 4XX -0.00002 0.00002 0.00003 -0.00208 -0.00569
86 4YY 0.00000 0.00001 0.00019 0.00267 0.00094
87 4ZZ -0.00003 -0.00002 -0.00009 -0.00645 -0.00650
88 4XY -0.00003 0.00002 0.00001 -0.00031 -0.00259
89 4XZ 0.00000 0.00001 0.00013 0.00104 0.00019
90 4YZ -0.00001 0.00000 -0.00002 -0.00018 -0.00059
91 7 H 1S -0.00023 -0.00004 0.00148 0.04405 0.02280
92 2S -0.00003 0.00009 0.00177 0.00918 0.00553
93 3PX 0.00002 0.00000 0.00019 0.00235 0.00021
94 3PY 0.00002 0.00001 -0.00021 -0.00278 -0.00165
95 3PZ -0.00006 -0.00004 -0.00018 -0.00328 -0.00172
96 8 H 1S 0.00006 0.00009 0.00676 0.04436 -0.05050
97 2S 0.00269 -0.00015 0.00157 0.00804 -0.01353
98 3PX 0.00000 -0.00002 -0.00004 -0.00087 0.00010
99 3PY 0.00006 0.00000 -0.00043 -0.00295 0.00316
100 3PZ 0.00026 0.00001 -0.00076 -0.00389 0.00386
101 9 H 1S -0.00017 0.00004 0.03552 0.04590 -0.07563
102 2S 0.00006 0.00095 0.00277 0.00668 -0.02018
103 3PX 0.00000 -0.00003 -0.00147 -0.00334 0.00429
104 3PY 0.00003 -0.00015 -0.00021 -0.00042 0.00038
105 3PZ -0.00008 -0.00018 -0.00523 -0.00404 0.00622
106 10 H 1S -0.00003 -0.00057 0.01083 0.03623 -0.01803
107 2S -0.00010 0.00131 0.00632 0.00253 -0.00136
108 3PX -0.00001 0.00019 0.00022 -0.00205 0.00003
109 3PY 0.00003 -0.00023 0.00180 0.00344 -0.00240
110 3PZ 0.00000 0.00003 -0.00038 -0.00031 -0.00010
111 11 H 1S -0.00006 -0.00012 0.00165 0.04411 0.05604
112 2S 0.00003 0.00064 0.00162 0.00788 0.01459
113 3PX 0.00000 0.00009 0.00013 0.00202 0.00181
114 3PY -0.00002 -0.00001 0.00021 0.00288 0.00340
115 3PZ -0.00003 -0.00009 -0.00019 -0.00345 -0.00414
116 12 H 1S 0.00008 0.00007 0.00066 0.04470 0.07736
117 2S -0.00009 -0.00015 0.00006 0.00865 0.02279
118 3PX 0.00003 0.00001 0.00012 0.00390 0.00565
119 3PY -0.00001 0.00000 -0.00001 0.00004 -0.00015
120 3PZ 0.00002 0.00001 -0.00006 -0.00312 -0.00495
121 13 H 1S 0.00009 0.00008 0.00081 0.04467 0.07695
122 2S -0.00006 -0.00014 0.00009 0.00956 0.02140
123 3PX 0.00004 0.00002 0.00007 0.00249 0.00332
124 3PY -0.00001 0.00001 0.00000 0.00012 -0.00003
125 3PZ 0.00000 -0.00001 0.00005 0.00436 0.00672
126 14 H 1S -0.00006 -0.00015 0.00140 0.04327 0.05658
127 2S 0.00004 0.00053 -0.00189 0.00680 0.01654
128 3PX -0.00001 0.00005 -0.00006 0.00055 0.00015
129 3PY -0.00002 -0.00003 -0.00001 0.00285 0.00359
130 3PZ 0.00003 0.00011 0.00015 0.00393 0.00449
131 15 H 1S -0.00024 -0.00003 0.00132 0.04326 0.02372
132 2S -0.00005 0.00006 -0.00123 0.00846 0.00722
133 3PX -0.00001 -0.00002 -0.00003 0.00087 -0.00040
134 3PY 0.00002 0.00002 -0.00004 -0.00262 -0.00172
135 3PZ 0.00006 0.00003 0.00015 0.00401 0.00172
136 16 H 1S 0.00012 0.00005 0.01186 0.04019 -0.04457
137 2S 0.00271 -0.00011 -0.00006 0.00555 -0.00889
138 3PX 0.00007 -0.00001 0.00021 -0.00270 0.00205
139 3PY 0.00003 -0.00001 -0.00130 -0.00222 0.00228
140 3PZ -0.00021 0.00000 0.00074 0.00331 -0.00358
141 17 O 1S -0.00003 -0.00010 -0.19668 0.05445 -0.05096
142 2S -0.00014 -0.00044 0.42859 -0.12144 0.11454
143 2PX 0.00005 0.00005 0.00642 -0.06597 0.10063
144 2PY -0.00002 0.00003 0.00113 -0.00029 -0.00428
145 2PZ -0.00005 -0.00003 0.10397 -0.00836 -0.00994
146 3S 0.00002 0.00180 0.41916 -0.13902 0.13862
147 3PX -0.00005 -0.00061 -0.01691 -0.02179 0.03855
148 3PY 0.00001 -0.00033 0.00061 -0.00063 -0.00112
149 3PZ 0.00011 0.00043 0.04988 -0.00388 -0.00567
150 4XX -0.00013 -0.00027 0.00328 0.00190 -0.00178
151 4YY -0.00004 -0.00028 -0.00992 0.00233 -0.00205
152 4ZZ -0.00010 -0.00024 0.00322 0.00226 -0.00436
153 4XY -0.00010 0.00013 -0.00044 0.00035 -0.00011
154 4XZ -0.00009 -0.00014 -0.00608 -0.00484 0.00764
155 4YZ -0.00001 -0.00003 0.00028 -0.00026 0.00001
156 18 H 1S 0.00006 0.00004 0.13763 -0.06465 0.07651
157 2S 0.00011 0.00018 0.01702 -0.01591 0.02370
158 3PX -0.00005 -0.00007 -0.02046 0.00714 -0.00718
159 3PY -0.00001 0.00003 0.00055 -0.00022 0.00008
160 3PZ -0.00003 -0.00005 -0.00882 0.00439 -0.00547
Output text
<comment class="example.output" id="l601.orbital.openshell">
<module cmlx:lineCount="654" cmlx:templateRef="l601.orbital.openshell">
<module cmlx:lineCount="327" cmlx:templateRef="orbitalsection">
<scalar dataType="xsd:string" dictRef="cc:orbitaltype">Alpha</scalar>
<array dataType="xsd:integer" size="10" dictRef="cc:serial">1 2 3 4 5 6 7 8 9 10</array>
<array delimiter="|" dataType="xsd:string" size="10" dictRef="cc:occupation">|(A)--O|(A)--O|(A)--O|(A)--O|(A)--O|(A)--O|(A)--O|(A)--O|(A)--O|(A)--O|</array>
<array dataType="xsd:double" size="10" dictRef="cc:eigenvalues">-19.12263 -10.20803 -10.17915 -10.17756 -10.17534 -10.16985 -10.16673 -1.01062 -0.8181 -0.74345</array>
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4.0E-5 -2.4E-4 -3.0E-5 0.00132 0.04326 0.02372 -2.0E-5 -6.0E-5 -9.0E-5 7.0E-5 0.00273 -5.0E-5 6.0E-5 -0.00123 0.00846 0.00722 -1.0E-5 1.0E-5 3.0E-5 -3.0E-5 1.0E-5 -1.0E-5 -2.0E-5 -3.0E-5 8.7E-4 -4.0E-4 2.0E-5 -4.0E-5 -3.0E-5 1.0E-5 6.0E-5 2.0E-5 2.0E-5 -4.0E-5 -0.00262 -0.00172 2.0E-5 -1.0E-5 0.0 5.0E-5 -2.3E-4 6.0E-5 3.0E-5 1.5E-4 0.00401 0.00172 7.0E-5 -3.2E-4 -6.0E-5 9.0E-5 -2.4E-4 1.2E-4 5.0E-5 0.01186 0.04019 -0.04457 -4.6E-4 -1.9E-4 6.0E-5 -3.0E-5 5.0E-5 0.00271 -1.1E-4 -6.0E-5 0.00555 -0.00889 -1.0E-5 6.0E-5 0.0 -2.0E-5 0.0 7.0E-5 -1.0E-5 2.1E-4 -0.0027 0.00205 6.0E-5 0.0 1.0E-5 -4.0E-5 3.0E-5 3.0E-5 -1.0E-5 -0.0013 -0.00222 0.00228 -3.0E-5 8.0E-5 3.0E-5 -1.0E-5 6.0E-5 -2.1E-4 0.0 7.4E-4 0.00331 -0.00358 0.99279 -1.6E-4 2.0E-5 0.0 2.0E-5 -3.0E-5 -1.0E-4 -0.19668 0.05445 -0.05096 0.026 -4.9E-4 8.0E-5 0.0 9.0E-5 -1.4E-4 -4.4E-4 0.42859 -0.12144 0.11454 4.3E-4 8.0E-5 -4.0E-5 -1.0E-5 -4.0E-5 5.0E-5 5.0E-5 0.00642 -0.06597 0.10063 0.0 0.0 0.0 0.0 1.0E-5 -2.0E-5 3.0E-5 0.00113 -2.9E-4 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-0.01591 0.0237 2.6E-4 -1.1E-4 4.0E-5 -1.0E-5 5.0E-5 -5.0E-5 -7.0E-5 -0.02046 0.00714 -0.00718 -1.0E-5 0.0 1.0E-5 0.0 0.0 -1.0E-5 3.0E-5 5.5E-4 -2.2E-4 8.0E-5 6.0E-5 6.0E-5 0.0 1.0E-5 1.0E-5 -3.0E-5 -5.0E-5 -0.00882 0.00439 -0.00547</matrix>
<list dictRef="x:label">
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<scalar dataType="xsd:string" dictRef="x:label">6 C 1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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<scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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<scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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<scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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<scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">7 H 1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">8 H 1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">9 H 1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">10 H 1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">11 H 1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">12 H 1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">13 H 1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">14 H 1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">15 H 1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">16 H 1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">17 O 1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">4YY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">4ZZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">18 H 1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
</list>
</module>
</module>
</comment>
Template definition
<templateList> <template id="orbitalsection" pattern="\s+\w+\sMolecular\sOrbital\sCoefficients.*" endPattern=".*$\s+Beta\sMolecular\sOrbital\sCoefficients.*" endPattern2="~" endOffset="1" repeat="*"> <record id="orbitaltype">\s+{A,cc:orbitaltype}\sMolecular\sOrbital\sCoefficients.*</record> <templateList> <template id="coeff" pattern="\s{20,}\d+.*" endPattern=".*$\s{20,}\d+.*" endPattern2="~" endOffset="1" repeat="*"> <record id="serial">{1_5I,cc:serial}</record> <record id="occupation">{1_5A,cc:occupation}</record> <record id="eigenvalues">\s+.*\-\-{1_5F,cc:eigenvalues}</record> <record id="row" repeat="*">{I,cc:serial}{X,x:label}\s{7,}{1_5F,x:floatArr}</record>
</template>
</templateList> <transform process="joinArrays" xpath=".//cml:array[@dictRef='cc:serial']" /> <transform process="joinArrays" xpath=".//cml:array[@dictRef='cc:occupation']" /> <transform process="joinArrays" xpath=".//cml:array[@dictRef='cc:eigenvalues']" /> <transform process="addAttribute" xpath=".//cml:array[@dictRef='x:floatArr']" name="cmlx:idx" value="$string(../cml:scalar[@dictRef='cc:serial'])" /> <transform process="joinArrays" xpath=".//cml:array" key="$string(@cmlx:idx)" /> <transform process="createMatrix" xpath="." from=".//cml:array[@dictRef='x:floatArr']" dictRef="g:orbitalcoeff" /> <transform process="delete" xpath=".//cml:scalar[@dictRef='cc:serial']" /> <transform process="delete" xpath="(.//cml:module[@cmlx:templateRef='coeff'])[position() > 1]" /> <transform process="addChild" xpath="." elementName="cml:list" dictRef="x:label" /> <transform process="move" to=".//cml:list[@dictRef='x:label']" xpath=".//cml:scalar[@dictRef='x:label']" /> <transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:orbitaltype']" />
</template>
</templateList>
<transform process="pullup" repeat="2" xpath=".//cml:array" />
<transform process="pullup" repeat="3" xpath=".//cml:matrix" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />