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l601.orbital.openshell-d3e14351.rst

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l601.orbital.openshell

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
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 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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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              <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]" />