From owner-chemistry@ccl.net Thu Jan 5 11:57:01 2017 From: "Neus Aguilera neusaguilera,+,yahoo.com" To: CCL Subject: CCL:G: Understading the nature of molecular orbital (non bonding or sigma) Message-Id: <-52585-170105043544-29198-C85t6km/arj/+S/oavk9/g{:}server.ccl.net> X-Original-From: Neus Aguilera Content-Type: multipart/alternative; boundary="Apple-Mail=_1A51EF67-3C69-4EA8-A3AE-E12862E53435" Date: Thu, 5 Jan 2017 09:32:49 +0000 Mime-Version: 1.0 (Mac OS X Mail 10.2 \(3259\)) Sent to CCL by: Neus Aguilera [neusaguilera#%#yahoo.com] --Apple-Mail=_1A51EF67-3C69-4EA8-A3AE-E12862E53435 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Dear Utpal, I would consider relaunching the calculations with some extra keywords = to be able to use a molecular orbital visualizer, as MOLDEN #P gfinput gfprint IOP(6/7=3D1) (source:http://www.cmbi.ru.nl/molden/gauss.html = ) Then you will be able to open the .out with MOLDEN. Please let me know if this worked for you, Have a nice day, Neus Aguilera-Porta > El 4 gen 2017, a les 11:47, Utpal Sarkar utpalchemiitkgp]~[gmail.com = va escriure: >=20 >=20 > Sent to CCL by: "Utpal Sarkar" [utpalchemiitkgp(0)gmail.com] > Dear Gaussian users, >=20 > I am trying to identify the molecular orbital transition for a = particular peak of UV visible spectrum from Gaussian output. My question = is how can I recognize weather a particular orbital is non bonding n = orbital or sigma orbital? >=20 > In my case, I have found for a particular peak at 237.93 nm with = oscillator strength f=3D0.1806 and the responsible transitions are=20 >=20 > 41 -> 44 0.32998 > 41 -> 46 0.16625 > 42 -> 45 -0.21871 > 42 -> 47 0.19689 > 42 -> 48 0.29232 > 42 -> 50 -0.22757 > 42 -> 52 -0.14040 > 43 -> 46 -0.12852 > 43 -> 49 0.27673 >=20 >=20 > Now I want to identify weather orbital number 42 is sigma or = nonbonding n orbital.=20 >=20 >=20 > The coefficients of orbital number 42 is given below : >=20 >=20 > 41 42 43 44 45 > O O O V V >=20 > Eigenvalues -- -0.27285 -0.24084 -0.23213 -0.05116 -0.04261 >=20 > 1 1 C 1S 0.00000 -0.00420 0.00000 0.00001 -0.00829 > 2 2S 0.00000 -0.00653 0.00000 0.00002 -0.01337 > 3 2PX 0.00000 -0.02012 -0.00001 0.00001 0.00289 > 4 2PY -0.00001 -0.00168 0.00000 -0.00002 0.01821 > 5 2PZ -0.13793 0.00001 0.02323 0.08393 0.00016 >=20 > 6 3S -0.00001 0.01777 0.00001 -0.00006 0.04398 > 7 3PX 0.00000 -0.02621 0.00000 0.00002 -0.00073 >=20 > 8 3PY -0.00001 -0.00037 0.00000 -0.00002 0.02348 > 9 3PZ -0.21271 0.00002 0.03355 0.12668 0.00024 >=20 > 10 4S 0.00001 0.04010 0.00010 -0.00041 0.13704 > 11 4PX -0.00001 -0.03987 -0.00012 -0.00001 -0.00228 > 12 4PY -0.00003 0.00962 0.00003 0.00003 0.06605 > 13 4PZ -0.20444 0.00003 0.04608 0.20909 0.00040 >=20 > 14 5S 0.00115 -0.35581 0.00042 0.00562 -2.59840 > 15 5PX -0.00036 0.37640 -0.00053 0.00004 -0.46640 >=20 > 16 5PY -0.00011 0.03293 0.00005 -0.00263 1.81287 > 17 5PZ -0.00891 0.00007 -0.01617 0.11613 0.00054 > 18 6D 0 0.00000 0.00022 0.00000 0.00000 -0.00167 > 19 6D+1 -0.00349 0.00000 -0.01518 -0.01160 -0.00002 > 20 6D-1 0.00841 0.00000 -0.00111 0.00349 0.00001 > 21 6D+2 0.00000 -0.00233 0.00000 0.00000 0.00518 > 22 6D-2 0.00000 0.00204 0.00000 0.00000 0.00069 > 23 2 C 1S 0.00000 0.00418 0.00000 0.00002 -0.00937 > 24 2S 0.00000 0.00682 0.00000 0.00003 -0.01539 > 25 2PX 0.00001 0.02532 0.00000 0.00003 -0.01284 > 26 2PY -0.00001 -0.00688 0.00001 -0.00001 0.00125 > 27 2PZ -0.03567 0.00001 0.08391 0.01761 -0.00001 > 28 3S -0.00002 -0.01999 0.00000 -0.00010 0.05218 > 29 3PX 0.00002 0.04132 0.00001 0.00005 -0.02390 > 30 3PY -0.00001 -0.00767 0.00002 -0.00002 0.00704 > 31 3PZ -0.05659 0.00002 0.13408 0.02588 -0.00002 > 32 4S -0.00002 -0.03998 -0.00006 -0.00023 0.17293 > 33 4PX -0.00002 0.05482 -0.00005 0.00033 -0.09711 > 34 4PY 0.00000 -0.07317 -0.00016 0.00003 -0.07289 > 35 4PZ -0.03986 0.00001 0.12373 0.02282 -0.00003 >=20 > 36 5S -0.00032 -0.11569 -0.00081 -0.01228 6.78260 >=20 > 37 5PX -0.00042 0.05717 -0.00013 0.00494 -1.60116 >=20 > 38 5PY -0.00059 0.44119 -0.00063 -0.00072 -1.24950 >=20 > 39 5PZ -0.02588 -0.00006 0.04361 0.17297 -0.00036 > 40 6D 0 0.00000 0.00018 0.00000 0.00001 -0.00208 > 41 6D+1 -0.02147 0.00000 0.00844 0.01814 0.00003 > 42 6D-1 -0.00727 0.00000 -0.01096 0.00789 0.00002 > 43 6D+2 -0.00001 0.00459 0.00000 -0.00001 0.00141 > 44 6D-2 0.00000 0.00783 0.00000 0.00000 0.00323 > 45 3 C 1S 0.00000 -0.00250 0.00001 0.00000 -0.00307 > 46 2S -0.00001 -0.00394 0.00001 0.00001 -0.00527 > 47 2PX 0.00000 -0.02120 0.00002 0.00000 -0.00284 > 48 2PY 0.00001 -0.00889 -0.00001 0.00001 -0.00383 > 49 2PZ 0.04067 0.00002 0.07965 -0.05872 -0.00012 > 50 3S 0.00002 0.00920 -0.00002 -0.00003 0.02598 > 51 3PX -0.00001 -0.03375 0.00006 0.00000 -0.00496 > 52 3PY 0.00002 -0.01359 -0.00002 0.00002 -0.00541 > 53 3PZ 0.06382 0.00003 0.12680 -0.09881 -0.00020 > 54 4S 0.00020 0.01844 -0.00050 0.00003 -0.00626 >=20 > 55 4PX 0.00001 -0.10072 0.00008 -0.00023 0.03817 >=20 > 56 4PY -0.00005 -0.02876 -0.00003 0.00013 -0.11338 > 57 4PZ 0.06310 0.00004 0.13146 -0.10786 -0.00029 >=20 > 58 5S -0.00091 1.35401 -0.00060 -0.00343 1.95224 >=20 > 59 5PX 0.00011 -0.07907 -0.00052 -0.01066 4.45406 >=20 > 60 5PY -0.00021 0.25218 -0.00015 0.00362 -2.43405 >=20 > 61 5PZ 0.02754 0.00003 -0.00041 -0.30749 -0.00068 > 62 6D 0 0.00000 -0.00126 0.00000 0.00001 -0.00313 > 63 6D+1 0.02091 0.00000 0.01506 0.02310 0.00003 > 64 6D-1 -0.00972 0.00000 0.00984 0.00010 -0.00001 > 65 6D+2 0.00001 0.00092 0.00000 0.00001 -0.00749 > 66 6D-2 0.00000 0.00700 -0.00001 0.00000 -0.00141 > 67 4 C 1S 0.00000 0.00209 0.00000 0.00002 -0.01205 > 68 2S 0.00000 0.00332 -0.00001 0.00003 -0.01967 > 69 2PX 0.00000 0.01269 -0.00001 0.00001 -0.00401 > 70 2PY -0.00001 -0.00223 0.00001 0.00002 -0.02944 > 71 2PZ 0.13807 -0.00001 0.03273 0.09279 0.00016 > 72 3S -0.00001 -0.01048 0.00002 -0.00011 0.07052 > 73 3PX 0.00001 0.01699 -0.00002 0.00003 -0.00983 > 74 3PY -0.00002 -0.00209 0.00001 0.00002 -0.03833 > 75 3PZ 0.21444 -0.00001 0.04852 0.14133 0.00025 > 76 4S -0.00007 0.03587 0.00010 0.00012 0.02042 > 77 4PX 0.00005 0.01075 -0.00004 -0.00013 0.06745 > 78 4PY -0.00002 0.03088 0.00003 0.00014 -0.08716 >=20 > 79 4PZ 0.19966 -0.00001 0.05466 0.21749 0.00040 >=20 > 80 5S 0.00048 0.24000 0.00046 0.01370 -6.29902 > 81 5PX 0.00014 0.15294 0.00022 -0.00038 0.95984 >=20 > 82 5PY 0.00016 0.03045 -0.00005 0.00288 -2.02375 > 83 5PZ 0.02481 -0.00001 0.02389 0.30485 0.00041 > 84 6D 0 0.00000 -0.00014 0.00000 0.00000 -0.00113 > 85 6D+1 0.00307 0.00000 -0.01335 0.00485 0.00001 > 86 6D-1 0.00725 0.00000 0.00326 -0.00480 -0.00001 > 87 6D+2 0.00000 0.00252 0.00000 0.00000 0.00556 > 88 6D-2 0.00000 0.00085 0.00000 0.00000 -0.00282 > 89 5 C 1S 0.00000 -0.00128 0.00000 0.00000 -0.00810 > 90 2S 0.00000 -0.00204 0.00000 0.00001 -0.01317 > 91 2PX 0.00000 -0.00832 0.00001 -0.00002 0.02313 > 92 2PY 0.00000 -0.00240 0.00001 0.00000 -0.01084 > 93 2PZ 0.06902 -0.00002 -0.06649 -0.02215 -0.00004 > 94 3S -0.00001 0.00606 0.00000 -0.00002 0.04591 > 95 3PX 0.00000 -0.01115 0.00001 -0.00003 0.03168 > 96 3PY -0.00001 -0.00283 0.00001 0.00001 -0.01523 > 97 3PZ 0.10653 -0.00003 -0.10344 -0.03512 -0.00007 > 98 4S 0.00000 -0.01037 -0.00002 -0.00007 0.04618 > 99 4PX 0.00000 0.00126 0.00003 -0.00004 0.05818 > 100 4PY 0.00002 -0.00822 0.00000 -0.00002 -0.01083 > 101 4PZ 0.09937 -0.00003 -0.10252 -0.04632 -0.00010 >=20 > 102 5S -0.00035 -0.82701 0.00051 0.00144 0.52163 > 103 5PX 0.00017 0.10769 0.00005 -0.00063 0.66730 >=20 > 104 5PY 0.00005 -0.08692 0.00039 0.00162 -0.24277 > 105 5PZ 0.01608 0.00001 -0.03265 -0.08881 -0.00014 > 106 6D 0 0.00000 -0.00007 0.00000 0.00000 -0.00241 > 107 6D+1 -0.01473 0.00000 -0.00471 -0.01392 -0.00002 > 108 6D-1 -0.01513 0.00000 -0.00919 -0.01697 -0.00003 > 109 6D+2 0.00000 -0.00040 0.00000 0.00000 -0.00226 > 110 6D-2 0.00000 0.00182 0.00000 -0.00001 0.00809 > 111 6 C 1S 0.00000 0.00206 0.00000 0.00001 -0.00756 > 112 2S 0.00000 0.00328 0.00000 0.00001 -0.01224 > 113 2PX 0.00000 0.01042 0.00000 -0.00002 0.01938 > 114 2PY 0.00000 -0.00458 0.00000 0.00000 0.00515 > 115 2PZ -0.08000 -0.00001 -0.07284 -0.07944 -0.00013 > 116 3S 0.00000 -0.00969 -0.00001 -0.00003 0.04258 > 117 3PX 0.00000 0.01483 0.00000 -0.00003 0.02922 > 118 3PY 0.00001 -0.00640 0.00000 0.00001 0.00699 > 119 3PZ -0.12304 -0.00001 -0.11316 -0.12197 -0.00020 > 120 4S -0.00002 0.00460 0.00005 0.00008 0.05411 > 121 4PX 0.00001 0.00771 -0.00002 -0.00004 0.01724 > 122 4PY 0.00001 -0.00624 0.00003 0.00001 0.01256 > 123 4PZ -0.11495 -0.00001 -0.11594 -0.18994 -0.00033 >=20 > 124 5S -0.00009 0.16872 -0.00011 -0.00994 4.64091 > 125 5PX 0.00005 -0.06078 -0.00020 0.00194 -0.77473 >=20 > 126 5PY 0.00014 -0.25334 0.00036 0.00074 0.22739 >=20 > 127 5PZ -0.02468 -0.00005 -0.01066 -0.15953 -0.00042 > 128 6D 0 0.00000 0.00004 0.00000 0.00000 -0.00184 > 129 6D+1 0.01185 0.00000 -0.00198 -0.01019 -0.00002 > 130 6D-1 -0.01584 0.00000 0.00844 0.00961 0.00002 > 131 6D+2 0.00000 0.00150 0.00000 0.00000 -0.00427 > 132 6D-2 0.00000 0.00180 0.00000 0.00001 -0.00663 > 133 7 H 1S 0.00000 0.00276 0.00000 -0.00001 -0.00016 > 134 2S 0.00000 0.00033 -0.00002 -0.00001 -0.01090 > 135 3S 0.00001 -0.00344 -0.00001 0.00012 -0.13711 > 136 4S 0.00003 -0.06299 -0.00001 0.00187 -1.54608 > 137 5PX 0.00000 -0.00055 0.00000 0.00000 -0.00001 > 138 5PY 0.00000 0.00060 0.00000 0.00001 -0.00575 > 139 5PZ -0.01251 0.00000 0.00163 0.00961 0.00002 > 140 8 H 1S 0.00001 -0.00311 0.00000 0.00000 0.00078 > 141 2S 0.00002 0.00008 -0.00001 -0.00001 -0.00098 > 142 3S 0.00002 0.01171 -0.00001 0.00021 -0.15692 > 143 4S 0.00005 -0.02814 -0.00004 0.00174 -1.97399 > 144 5PX 0.00000 0.00049 0.00000 0.00000 0.00052 > 145 5PY 0.00000 0.00042 0.00000 -0.00001 0.01084 > 146 5PZ 0.01269 0.00000 0.00269 0.01163 0.00002 > 147 9 H 1S 0.00000 -0.00582 0.00000 0.00000 -0.00246 > 148 2S 0.00001 -0.01106 0.00000 0.00000 -0.01231 > 149 3S 0.00000 -0.01276 0.00001 0.00008 -0.10144 > 150 4S -0.00004 -0.03749 0.00007 0.00121 -1.35734 > 151 5PX 0.00000 -0.00017 0.00000 0.00000 -0.00629 > 152 5PY 0.00000 -0.00055 0.00000 0.00000 0.00507 > 153 5PZ 0.00639 0.00000 -0.00659 -0.00303 -0.00001 > 154 10 H 1S 0.00000 0.00742 0.00000 0.00000 -0.00369 > 155 2S 0.00000 0.01212 0.00000 0.00000 -0.01105 > 156 3S -0.00001 0.01434 0.00002 0.00005 -0.06846 > 157 4S -0.00004 0.05825 0.00006 0.00002 -0.75096 > 158 5PX 0.00000 0.00023 0.00000 0.00000 -0.00645 > 159 5PY 0.00000 -0.00057 0.00000 0.00000 -0.00321 > 160 5PZ -0.00740 0.00000 -0.00708 -0.01018 -0.00002 > 161 11 N 1S 0.00000 0.01372 -0.00001 0.00003 -0.00782 > 162 2S -0.00001 0.02167 -0.00001 0.00006 -0.01277 > 163 2PX -0.00002 0.04387 -0.00004 0.00005 -0.01666 > 164 2PY 0.00003 -0.02001 0.00003 0.00001 -0.01927 > 165 2PZ -0.09681 0.00000 -0.09374 -0.07140 -0.00005 > 166 3S 0.00002 -0.05881 0.00002 -0.00018 0.04236 > 167 3PX -0.00002 0.06205 -0.00006 0.00007 -0.02270 > 168 3PY 0.00005 -0.02060 0.00004 0.00001 -0.03001 > 169 3PZ -0.14942 0.00001 -0.14256 -0.10704 -0.00008 >=20 > 170 4S 0.00002 -0.25348 0.00023 -0.00037 0.09649 >=20 > 171 4PX -0.00010 0.07780 0.00005 0.00005 -0.05391 > 172 4PY 0.00002 -0.07692 0.00024 -0.00010 0.00907 > 173 4PZ -0.16396 -0.00005 -0.17391 -0.16705 -0.00011 > 174 5S 0.00008 -0.31318 0.00020 -0.00140 0.89693 > 175 5PX -0.00024 -0.09505 0.00045 -0.00043 -0.21030 >=20 > 176 5PY -0.00024 -0.15548 0.00046 0.00029 -0.33094 >=20 > 177 5PZ -0.05292 0.00003 -0.05002 -0.17772 -0.00018 > 178 6D 0 0.00000 -0.00185 0.00000 0.00002 -0.00149 > 179 6D+1 0.00364 0.00000 0.00520 -0.02009 -0.00003 > 180 6D-1 -0.00039 0.00000 -0.00057 0.01129 0.00001 > 181 6D+2 0.00000 0.00150 0.00000 -0.00001 0.00611 > 182 6D-2 0.00000 -0.00183 0.00000 0.00000 0.00022 > 183 12 S 1S 0.00000 0.00290 0.00000 -0.00001 0.00163 > 184 2S 0.00000 0.00837 0.00000 -0.00003 0.00464 > 185 3S 0.00000 -0.01879 -0.00001 0.00006 -0.00998 > 186 4S 0.00000 -0.03107 -0.00001 0.00011 -0.01976 > 187 5S 0.00000 0.06171 0.00001 -0.00029 0.05265 >=20 > 188 6S -0.00006 0.14997 0.00031 0.00004 -0.02952 > 189 7S -0.00086 -0.63601 0.00275 0.00698 -2.70572 >=20 > 190 7PX 0.00011 0.08675 -0.00009 0.00205 -0.38791 > 191 7PY 0.00022 0.16721 -0.00061 -0.00068 0.46445 >=20 > 192 7PZ -0.02854 -0.00013 0.04463 -0.19770 -0.00015 > 193 8PX 0.00000 0.01606 0.00000 -0.00004 0.01283 > 194 8PY -0.00003 0.01951 0.00002 -0.00003 0.00473 > 195 8PZ -0.04816 0.00002 0.04326 0.02805 0.00002 > 196 9PX 0.00000 0.03105 0.00000 -0.00008 0.02428 > 197 9PY -0.00006 0.03729 0.00004 -0.00006 0.00882 > 198 9PZ -0.09209 0.00003 0.08258 0.05304 0.00004 > 199 10PX 0.00000 -0.04744 -0.00001 0.00011 -0.03405 > 200 10PY 0.00008 -0.05379 -0.00005 0.00009 -0.01131 > 201 10PZ 0.13230 -0.00004 -0.11935 -0.07694 -0.00007 > 202 11PX 0.00001 -0.08915 -0.00001 0.00029 -0.09302 >=20 > 203 11PY 0.00018 -0.12713 -0.00019 0.00022 -0.04127 >=20 > 204 11PZ 0.28539 -0.00008 -0.26406 -0.19142 -0.00016 > 205 12PX 0.00005 -0.03524 0.00007 0.00081 -0.22530 > 206 12PY 0.00014 -0.09592 -0.00016 0.00003 0.02799 > 207 12PZ 0.15826 -0.00003 -0.19006 -0.20245 -0.00022 > 208 13D 0 0.00001 0.00601 -0.00001 0.00005 -0.00229 > 209 13D+1 -0.00454 -0.00001 0.00983 -0.02539 -0.00003 > 210 13D-1 -0.00987 -0.00001 0.00459 -0.04352 -0.00003 > 211 13D+2 0.00000 -0.01900 -0.00002 -0.00003 0.01677 > 212 13D-2 0.00000 0.00397 0.00000 0.00003 -0.01970 > 213 13 C 1S 0.00000 -0.00054 0.00001 -0.00007 0.00707 > 214 2S 0.00000 -0.00087 0.00001 -0.00011 0.01133 > 215 2PX 0.00000 0.00412 0.00000 0.00002 -0.01209 > 216 2PY 0.00000 0.00413 0.00000 0.00006 -0.01879 > 217 2PZ 0.00044 0.00001 0.00137 0.19642 0.0002 > 218 3S 0.00000 -0.00105 -0.00002 0.00032 -0.02794 > 219 3PX 0.00000 0.00728 0.00001 0.00004 -0.02614 > 220 3PY 0.00000 0.01138 0.00001 0.00009 -0.03399 > 221 3PZ 0.00049 0.00002 0.00146 0.30948 0.00035 >=20 > 222 4S -0.00002 0.11622 -0.00015 0.00089 -0.17612 > 223 4PX 0.00009 0.10208 -0.00035 0.00019 -0.04885 > 224 4PY 0.00008 -0.15266 -0.00010 0.00015 -0.00317 >=20 > 225 4PZ 0.02778 0.00000 0.02512 0.47540 0.00056 > 226 5S -0.00002 0.24610 -0.00057 -0.00686 2.55118 >=20 > 227 5PX 0.00063 0.06008 -0.00196 -0.00210 0.82602 > 228 5PY 0.00056 0.32064 -0.00117 0.00218 -0.06420 >=20 > 229 5PZ 0.00365 -0.00003 0.00989 0.49364 -0.00012 > 230 6D 0 0.00000 0.00053 0.00000 0.00002 -0.00347 > 231 6D+1 -0.00533 -0.00001 -0.03539 0.00094 0.00000 > 232 6D-1 0.01987 0.00000 -0.00369 0.00682 0.00000 > 233 6D+2 0.00000 -0.01008 0.00002 0.00001 -0.00922 > 234 6D-2 0.00001 0.04164 0.00000 0.00000 0.00012 > 235 14 S 1S 0.00000 -0.00023 0.00000 -0.00001 0.00057 > 236 2S 0.00000 -0.00066 0.00000 -0.00002 0.00160 > 237 3S 0.00000 0.00144 0.00000 0.00004 -0.00315 > 238 4S 0.00000 0.00259 0.00000 0.00008 -0.00798 > 239 5S 0.00000 -0.00662 0.00001 -0.00018 0.02430 > 240 6S 0.00011 0.01941 -0.00027 0.00004 -0.03475 >=20 > 241 7S 0.00088 0.10246 -0.00234 0.00077 0.12869 >=20 > 242 7PX 0.00021 0.01705 -0.00053 0.00011 0.07181 > 243 7PY 0.00000 0.04548 -0.00001 -0.00031 0.05435 > 244 7PZ 0.00797 0.00000 -0.04975 -0.23449 -0.00012 > 245 8PX 0.00000 -0.01267 0.00005 0.00001 0.00038 > 246 8PY 0.00002 0.09670 -0.00002 0.00000 0.00285 > 247 8PZ -0.00531 -0.00001 -0.07103 0.04261 0.00005 > 248 9PX 0.00001 -0.02407 0.00009 0.00003 0.00077 >=20 > 249 9PY 0.00003 0.18538 -0.00003 0.00000 0.00564 >=20 > 250 9PZ -0.01020 -0.00003 -0.13601 0.08045 0.00009 > 251 10PX -0.00001 0.03338 -0.00012 -0.00004 -0.00168 >=20 > 252 10PY -0.00004 -0.26602 0.00004 0.00001 -0.00954 >=20 > 253 10PZ 0.01444 0.00004 0.19208 -0.11091 -0.00012 > 254 11PX 0.00002 0.07699 -0.00034 -0.00006 0.00332 >=20 > 255 11PY -0.00009 -0.53528 0.00009 0.00002 -0.01279 >=20 > 256 11PZ 0.02904 0.00009 0.41149 -0.29074 -0.00033 > 257 12PX 0.00003 0.06051 -0.00024 0.00035 -0.11187 >=20 > 258 12PY -0.00008 -0.36514 0.00009 -0.00007 -0.02518 >=20 > 259 12PZ 0.00517 0.00006 0.25799 -0.27088 -0.00028 > 260 13D 0 0.00000 0.00005 0.00002 0.00006 -0.00304 > 261 13D+1 0.00124 0.00001 0.01518 0.05558 0.00007 > 262 13D-1 0.00295 -0.00001 0.00167 0.00834 0.00001 > 263 13D+2 0.00000 0.00432 -0.00001 -0.00002 0.00215 > 264 13D-2 -0.00001 -0.02106 0.00000 0.00000 -0.00360 > 265 15 H 1S 0.00000 0.00080 0.00001 0.00002 -0.00804 > 266 2S -0.00002 0.01162 0.00008 0.00001 -0.00684 > 267 3S -0.00015 -0.02440 0.00023 0.00024 -0.29261 >=20 > 268 4S 0.00000 0.10929 0.00001 0.00126 -0.61549 >=20 > 269 5PX 0.00000 -0.00083 0.00000 0.00000 -0.00002 > 270 5PY 0.00000 0.00011 0.00001 -0.00002 0.01104 > 271 5PZ -0.00915 0.00000 -0.00861 -0.00943 0.00000 >=20 > Any type of help is highly appreciated. > regards > utpal >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 --Apple-Mail=_1A51EF67-3C69-4EA8-A3AE-E12862E53435 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii
Dear Utpal,

I = would consider relaunching the calculations with some extra keywords to = be able to use a molecular orbital visualizer, as MOLDEN

#P gfinput = gfprint IOP(6/7=3D1)
(source:http://www.cmbi.ru.nl/molden/gauss.html)

Then you will be able to = open the .out with MOLDEN.

Please let me know if this worked for you,
Have a nice day,


Neus = Aguilera-Porta







El 4 gen 2017, a les 11:47, = Utpal Sarkar utpalchemiitkgp]~[gmail.com <owner-chemistry++ccl.net> va escriure:


Sent to CCL by: "Utpal  Sarkar" [utpalchemiitkgp(0)gmail.com]
Dear = Gaussian users,

I am trying to identify the = molecular orbital transition for a particular peak of UV visible = spectrum from Gaussian output. My question is how can I recognize = weather a particular orbital is non bonding n orbital or sigma = orbital?

In my case, I have found for a = particular peak at 237.93 nm with oscillator strength f=3D0.1806 =   and the responsible transitions are

     41 -> 44 =         0.32998
=      41 -> 46 =         0.16625
=      42 -> 45 =        -0.21871
=      42 -> 47 =         0.19689
=      42 -> 48 =         0.29232
=      42 -> 50 =        -0.22757
=      42 -> 52 =        -0.14040
=      43 -> 46 =        -0.12852
=      43 -> 49 =         0.27673


Now I want to identify weather orbital number = 42 is sigma or nonbonding n orbital.


The coefficients of orbital number 42 is given below :


=             &n= bsp;           &nbs= p;41        42 =        43 =        44 =        45
=             &n= bsp;           &nbs= p; O         O =         O =         V =         V

    Eigenvalues -- =    -0.27285  -0.24084  -0.23213  -0.05116 =  -0.04261

  1 1 =   C  1S =          0.00000 =  -0.00420   0.00000   0.00001  -0.00829
  2        2S =          0.00000 =  -0.00653   0.00000   0.00002  -0.01337
  3        2PX =         0.00000  -0.02012 =  -0.00001   0.00001   0.00289
=   4        2PY =        -0.00001  -0.00168 =   0.00000  -0.00002   0.01821
=   5        2PZ =        -0.13793   0.00001 =   0.02323   0.08393   0.00016

  6 =        3S =         -0.00001 =   0.01777   0.00001  -0.00006 =   0.04398
  7 =        3PX =         0.00000  -0.02621 =   0.00000   0.00002  -0.00073

  8        3PY =        -0.00001  -0.00037 =   0.00000  -0.00002   0.02348
=   9        3PZ =        -0.21271   0.00002 =   0.03355   0.12668   0.00024

 10 =        4S =          0.00001 =   0.04010   0.00010  -0.00041 =   0.13704
 11 =        4PX =        -0.00001  -0.03987 =  -0.00012  -0.00001  -0.00228
 12 =        4PY =        -0.00003   0.00962 =   0.00003   0.00003   0.06605
=  13        4PZ =        -0.20444   0.00003 =   0.04608   0.20909   0.00040

 14 =        5S =          0.00115 =  -0.35581   0.00042   0.00562  -2.59840
 15        5PX =        -0.00036   0.37640 =  -0.00053   0.00004  -0.46640

 16        5PY =        -0.00011   0.03293 =   0.00005  -0.00263   1.81287
=  17        5PZ =        -0.00891   0.00007 =  -0.01617   0.11613   0.00054
=  18        6D 0 =        0.00000   0.00022 =   0.00000   0.00000  -0.00167
=  19        6D+1 =       -0.00349   0.00000 =  -0.01518  -0.01160  -0.00002
 20 =        6D-1 =        0.00841   0.00000 =  -0.00111   0.00349   0.00001
=  21        6D+2 =        0.00000  -0.00233 =   0.00000   0.00000   0.00518
=  22        6D-2 =        0.00000   0.00204 =   0.00000   0.00000   0.00069
=  23 2   C  1S =          0.00000 =   0.00418   0.00000   0.00002 =  -0.00937
 24 =        2S =          0.00000 =   0.00682   0.00000   0.00003 =  -0.01539
 25 =        2PX =         0.00001 =   0.02532   0.00000   0.00003 =  -0.01284
 26 =        2PY =        -0.00001  -0.00688 =   0.00001  -0.00001   0.00125
=  27        2PZ =        -0.03567   0.00001 =   0.08391   0.01761  -0.00001
=  28        3S =         -0.00002  -0.01999 =   0.00000  -0.00010   0.05218
=  29        3PX =         0.00002 =   0.04132   0.00001   0.00005 =  -0.02390
 30 =        3PY =        -0.00001  -0.00767 =   0.00002  -0.00002   0.00704
=  31        3PZ =        -0.05659   0.00002 =   0.13408   0.02588  -0.00002
=  32        4S =         -0.00002  -0.03998 =  -0.00006  -0.00023   0.17293
=  33        4PX =        -0.00002   0.05482 =  -0.00005   0.00033  -0.09711
=  34        4PY =         0.00000  -0.07317 =  -0.00016   0.00003  -0.07289
=  35        4PZ =        -0.03986   0.00001 =   0.12373   0.02282  -0.00003

 36        5S =         -0.00032  -0.11569 =  -0.00081  -0.01228   6.78260

 37        5PX =        -0.00042   0.05717 =  -0.00013   0.00494  -1.60116

 38        5PY =        -0.00059   0.44119 =  -0.00063  -0.00072  -1.24950

=  39        5PZ =        -0.02588  -0.00006 =   0.04361   0.17297  -0.00036
=  40        6D 0 =        0.00000   0.00018 =   0.00000   0.00001  -0.00208
=  41        6D+1 =       -0.02147   0.00000 =   0.00844   0.01814   0.00003
=  42        6D-1 =       -0.00727   0.00000 =  -0.01096   0.00789   0.00002
=  43        6D+2 =       -0.00001   0.00459 =   0.00000  -0.00001   0.00141
=  44        6D-2 =        0.00000   0.00783 =   0.00000   0.00000   0.00323
=  45 3   C  1S =          0.00000 =  -0.00250   0.00001   0.00000  -0.00307
 46        2S =         -0.00001  -0.00394 =   0.00001   0.00001  -0.00527
=  47        2PX =         0.00000  -0.02120 =   0.00002   0.00000  -0.00284
=  48        2PY =         0.00001  -0.00889 =  -0.00001   0.00001  -0.00383
=  49        2PZ =         0.04067 =   0.00002   0.07965  -0.05872  -0.00012
 50        3S =          0.00002 =   0.00920  -0.00002  -0.00003   0.02598
 51        3PX =        -0.00001  -0.03375 =   0.00006   0.00000  -0.00496
=  52        3PY =         0.00002  -0.01359 =  -0.00002   0.00002  -0.00541
=  53        3PZ =         0.06382 =   0.00003   0.12680  -0.09881  -0.00020
 54        4S =          0.00020 =   0.01844  -0.00050   0.00003  -0.00626

 55 =        4PX =         0.00001  -0.10072 =   0.00008  -0.00023   0.03817

 56        4PY =        -0.00005  -0.02876 =  -0.00003   0.00013  -0.11338
=  57        4PZ =         0.06310 =   0.00004   0.13146  -0.10786  -0.00029

 58 =        5S =         -0.00091 =   1.35401  -0.00060  -0.00343   1.95224

 59 =        5PX =         0.00011  -0.07907 =  -0.00052  -0.01066   4.45406

 60        5PY =        -0.00021   0.25218 =  -0.00015   0.00362  -2.43405

 61        5PZ =         0.02754 =   0.00003  -0.00041  -0.30749  -0.00068
 62        6D 0 =        0.00000  -0.00126 =   0.00000   0.00001  -0.00313
=  63        6D+1 =        0.02091   0.00000 =   0.01506   0.02310   0.00003
=  64        6D-1 =       -0.00972   0.00000 =   0.00984   0.00010  -0.00001
=  65        6D+2 =        0.00001   0.00092 =   0.00000   0.00001  -0.00749
=  66        6D-2 =        0.00000   0.00700 =  -0.00001   0.00000  -0.00141
=  67 4   C  1S =          0.00000 =   0.00209   0.00000   0.00002 =  -0.01205
 68 =        2S =          0.00000 =   0.00332  -0.00001   0.00003  -0.01967
 69        2PX =         0.00000 =   0.01269  -0.00001   0.00001  -0.00401
 70        2PY =        -0.00001  -0.00223 =   0.00001   0.00002  -0.02944
=  71        2PZ =         0.13807  -0.00001 =   0.03273   0.09279   0.00016
=  72        3S =         -0.00001  -0.01048 =   0.00002  -0.00011   0.07052
=  73        3PX =         0.00001 =   0.01699  -0.00002   0.00003  -0.00983
 74        3PY =        -0.00002  -0.00209 =   0.00001   0.00002  -0.03833
=  75        3PZ =         0.21444  -0.00001 =   0.04852   0.14133   0.00025
=  76        4S =         -0.00007 =   0.03587   0.00010   0.00012 =   0.02042
 77 =        4PX =         0.00005 =   0.01075  -0.00004  -0.00013   0.06745
 78        4PY =        -0.00002   0.03088 =   0.00003   0.00014  -0.08716

 79        4PZ =         0.19966  -0.00001 =   0.05466   0.21749   0.00040

 80 =        5S =          0.00048 =   0.24000   0.00046   0.01370 =  -6.29902
 81 =        5PX =         0.00014 =   0.15294   0.00022  -0.00038 =   0.95984

 82 =        5PY =         0.00016 =   0.03045  -0.00005   0.00288  -2.02375
 83        5PZ =         0.02481  -0.00001 =   0.02389   0.30485   0.00041
=  84        6D 0 =        0.00000  -0.00014 =   0.00000   0.00000  -0.00113
=  85        6D+1 =        0.00307   0.00000 =  -0.01335   0.00485   0.00001
=  86        6D-1 =        0.00725   0.00000 =   0.00326  -0.00480  -0.00001
=  87        6D+2 =        0.00000   0.00252 =   0.00000   0.00000   0.00556
=  88        6D-2 =        0.00000   0.00085 =   0.00000   0.00000  -0.00282
=  89 5   C  1S =          0.00000 =  -0.00128   0.00000   0.00000  -0.00810
 90        2S =          0.00000 =  -0.00204   0.00000   0.00001  -0.01317
 91        2PX =         0.00000  -0.00832 =   0.00001  -0.00002   0.02313
=  92        2PY =         0.00000  -0.00240 =   0.00001   0.00000  -0.01084
=  93        2PZ =         0.06902  -0.00002 =  -0.06649  -0.02215  -0.00004
 94 =        3S =         -0.00001 =   0.00606   0.00000  -0.00002 =   0.04591
 95 =        3PX =         0.00000  -0.01115 =   0.00001  -0.00003   0.03168
=  96        3PY =        -0.00001  -0.00283 =   0.00001   0.00001  -0.01523
=  97        3PZ =         0.10653  -0.00003 =  -0.10344  -0.03512  -0.00007
 98 =        4S =          0.00000 =  -0.01037  -0.00002  -0.00007   0.04618
 99        4PX =         0.00000 =   0.00126   0.00003  -0.00004 =   0.05818
100 =        4PY =         0.00002  -0.00822 =   0.00000  -0.00002  -0.01083
101 =        4PZ =         0.09937  -0.00003 =  -0.10252  -0.04632  -0.00010

= 102        5S =         -0.00035  -0.82701 =   0.00051   0.00144   0.52163
= 103        5PX =         0.00017 =   0.10769   0.00005  -0.00063 =   0.66730

104 =        5PY =         0.00005  -0.08692 =   0.00039   0.00162  -0.24277
= 105        5PZ =         0.01608 =   0.00001  -0.03265  -0.08881  -0.00014
106        6D 0 =        0.00000  -0.00007 =   0.00000   0.00000  -0.00241
= 107        6D+1 =       -0.01473   0.00000 =  -0.00471  -0.01392  -0.00002
108 =        6D-1 =       -0.01513   0.00000 =  -0.00919  -0.01697  -0.00003
109 =        6D+2 =        0.00000  -0.00040 =   0.00000   0.00000  -0.00226
= 110        6D-2 =        0.00000   0.00182 =   0.00000  -0.00001   0.00809
= 111 6   C  1S =          0.00000 =   0.00206   0.00000   0.00001 =  -0.00756
112 =        2S =          0.00000 =   0.00328   0.00000   0.00001 =  -0.01224
113 =        2PX =         0.00000 =   0.01042   0.00000  -0.00002 =   0.01938
114 =        2PY =         0.00000  -0.00458 =   0.00000   0.00000   0.00515
= 115        2PZ =        -0.08000  -0.00001 =  -0.07284  -0.07944  -0.00013
116 =        3S =          0.00000 =  -0.00969  -0.00001  -0.00003   0.04258
117        3PX =         0.00000 =   0.01483   0.00000  -0.00003 =   0.02922
118 =        3PY =         0.00001  -0.00640 =   0.00000   0.00001   0.00699
= 119        3PZ =        -0.12304  -0.00001 =  -0.11316  -0.12197  -0.00020
120 =        4S =         -0.00002 =   0.00460   0.00005   0.00008 =   0.05411
121 =        4PX =         0.00001 =   0.00771  -0.00002  -0.00004   0.01724
122        4PY =         0.00001  -0.00624 =   0.00003   0.00001   0.01256
= 123        4PZ =        -0.11495  -0.00001 =  -0.11594  -0.18994  -0.00033

= 124        5S =         -0.00009 =   0.16872  -0.00011  -0.00994   4.64091
125        5PX =         0.00005  -0.06078 =  -0.00020   0.00194  -0.77473

126        5PY =         0.00014  -0.25334 =   0.00036   0.00074   0.22739

127 =        5PZ =        -0.02468  -0.00005 =  -0.01066  -0.15953  -0.00042
128 =        6D 0 =        0.00000   0.00004 =   0.00000   0.00000  -0.00184
= 129        6D+1 =        0.01185   0.00000 =  -0.00198  -0.01019  -0.00002
130 =        6D-1 =       -0.01584   0.00000 =   0.00844   0.00961   0.00002
= 131        6D+2 =        0.00000   0.00150 =   0.00000   0.00000  -0.00427
= 132        6D-2 =        0.00000   0.00180 =   0.00000   0.00001  -0.00663
= 133 7   H  1S =          0.00000 =   0.00276   0.00000  -0.00001  -0.00016
134        2S =          0.00000 =   0.00033  -0.00002  -0.00001  -0.01090
135        3S =          0.00001 =  -0.00344  -0.00001   0.00012  -0.13711
136        4S =          0.00003 =  -0.06299  -0.00001   0.00187  -1.54608
137        5PX =         0.00000  -0.00055 =   0.00000   0.00000  -0.00001
= 138        5PY =         0.00000 =   0.00060   0.00000   0.00001 =  -0.00575
139 =        5PZ =        -0.01251   0.00000 =   0.00163   0.00961   0.00002
= 140 8   H  1S =          0.00001 =  -0.00311   0.00000   0.00000 =   0.00078
141 =        2S =          0.00002 =   0.00008  -0.00001  -0.00001  -0.00098
142        3S =          0.00002 =   0.01171  -0.00001   0.00021  -0.15692
143        4S =          0.00005 =  -0.02814  -0.00004   0.00174  -1.97399
144        5PX =         0.00000 =   0.00049   0.00000   0.00000 =   0.00052
145 =        5PY =         0.00000 =   0.00042   0.00000  -0.00001 =   0.01084
146 =        5PZ =         0.01269 =   0.00000   0.00269   0.01163 =   0.00002
147 9   H  1S =          0.00000 =  -0.00582   0.00000   0.00000  -0.00246
148        2S =          0.00001 =  -0.01106   0.00000   0.00000  -0.01231
149        3S =          0.00000 =  -0.01276   0.00001   0.00008  -0.10144
150        4S =         -0.00004  -0.03749 =   0.00007   0.00121  -1.35734
= 151        5PX =         0.00000  -0.00017 =   0.00000   0.00000  -0.00629
= 152        5PY =         0.00000  -0.00055 =   0.00000   0.00000   0.00507
= 153        5PZ =         0.00639 =   0.00000  -0.00659  -0.00303  -0.00001
154 10  H  1S =          0.00000 =   0.00742   0.00000   0.00000 =  -0.00369
155 =        2S =          0.00000 =   0.01212   0.00000   0.00000 =  -0.01105
156 =        3S =         -0.00001 =   0.01434   0.00002   0.00005 =  -0.06846
157 =        4S =         -0.00004 =   0.05825   0.00006   0.00002 =  -0.75096
158 =        5PX =         0.00000 =   0.00023   0.00000   0.00000 =  -0.00645
159 =        5PY =         0.00000  -0.00057 =   0.00000   0.00000  -0.00321
= 160        5PZ =        -0.00740   0.00000 =  -0.00708  -0.01018  -0.00002
161 11 =  N  1S =          0.00000 =   0.01372  -0.00001   0.00003  -0.00782
162        2S =         -0.00001 =   0.02167  -0.00001   0.00006  -0.01277
163        2PX =        -0.00002   0.04387 =  -0.00004   0.00005  -0.01666
164 =        2PY =         0.00003  -0.02001 =   0.00003   0.00001  -0.01927
= 165        2PZ =        -0.09681   0.00000 =  -0.09374  -0.07140  -0.00005
166 =        3S =          0.00002 =  -0.05881   0.00002  -0.00018   0.04236
167        3PX =        -0.00002   0.06205 =  -0.00006   0.00007  -0.02270
168 =        3PY =         0.00005  -0.02060 =   0.00004   0.00001  -0.03001
= 169        3PZ =        -0.14942   0.00001 =  -0.14256  -0.10704  -0.00008

= 170        4S =          0.00002 =  -0.25348   0.00023  -0.00037   0.09649

171 =        4PX =        -0.00010   0.07780 =   0.00005   0.00005  -0.05391
= 172        4PY =         0.00002  -0.07692 =   0.00024  -0.00010   0.00907
= 173        4PZ =        -0.16396  -0.00005 =  -0.17391  -0.16705  -0.00011
174 =        5S =          0.00008 =  -0.31318   0.00020  -0.00140   0.89693
175        5PX =        -0.00024  -0.09505 =   0.00045  -0.00043  -0.21030

176        5PY =        -0.00024  -0.15548 =   0.00046   0.00029  -0.33094

177        5PZ =        -0.05292   0.00003 =  -0.05002  -0.17772  -0.00018
178 =        6D 0 =        0.00000  -0.00185 =   0.00000   0.00002  -0.00149
= 179        6D+1 =        0.00364   0.00000 =   0.00520  -0.02009  -0.00003
180 =        6D-1 =       -0.00039   0.00000 =  -0.00057   0.01129   0.00001
= 181        6D+2 =        0.00000   0.00150 =   0.00000  -0.00001   0.00611
= 182        6D-2 =        0.00000  -0.00183 =   0.00000   0.00000   0.00022
= 183 12  S  1S =          0.00000 =   0.00290   0.00000  -0.00001 =   0.00163
184 =        2S =          0.00000 =   0.00837   0.00000  -0.00003 =   0.00464
185 =        3S =          0.00000 =  -0.01879  -0.00001   0.00006  -0.00998
186        4S =          0.00000 =  -0.03107  -0.00001   0.00011  -0.01976
187        5S =          0.00000 =   0.06171   0.00001  -0.00029 =   0.05265

188 =        6S =         -0.00006 =   0.14997   0.00031   0.00004 =  -0.02952
189 =        7S =         -0.00086  -0.63601 =   0.00275   0.00698  -2.70572

190        7PX =         0.00011 =   0.08675  -0.00009   0.00205  -0.38791
191        7PY =         0.00022 =   0.16721  -0.00061  -0.00068   0.46445

192 =        7PZ =        -0.02854  -0.00013 =   0.04463  -0.19770  -0.00015
193 =        8PX =         0.00000 =   0.01606   0.00000  -0.00004 =   0.01283
194 =        8PY =        -0.00003   0.01951 =   0.00002  -0.00003   0.00473
= 195        8PZ =        -0.04816   0.00002 =   0.04326   0.02805   0.00002
= 196        9PX =         0.00000 =   0.03105   0.00000  -0.00008 =   0.02428
197 =        9PY =        -0.00006   0.03729 =   0.00004  -0.00006   0.00882
= 198        9PZ =        -0.09209   0.00003 =   0.08258   0.05304   0.00004
= 199       10PX =         0.00000  -0.04744 =  -0.00001   0.00011  -0.03405
200 =       10PY =         0.00008  -0.05379 =  -0.00005   0.00009  -0.01131
201 =       10PZ =         0.13230  -0.00004 =  -0.11935  -0.07694  -0.00007
202 =       11PX =         0.00001  -0.08915 =  -0.00001   0.00029  -0.09302

203       11PY =         0.00018  -0.12713 =  -0.00019   0.00022  -0.04127

204       11PZ =         0.28539  -0.00008 =  -0.26406  -0.19142  -0.00016
205 =       12PX =         0.00005  -0.03524 =   0.00007   0.00081  -0.22530
= 206       12PY =         0.00014  -0.09592 =  -0.00016   0.00003   0.02799
= 207       12PZ =         0.15826  -0.00003 =  -0.19006  -0.20245  -0.00022
208 =       13D 0 =        0.00001   0.00601 =  -0.00001   0.00005  -0.00229
209 =       13D+1 =       -0.00454  -0.00001 =   0.00983  -0.02539  -0.00003
210 =       13D-1 =       -0.00987  -0.00001 =   0.00459  -0.04352  -0.00003
211 =       13D+2 =        0.00000  -0.01900 =  -0.00002  -0.00003   0.01677
212 =       13D-2 =        0.00000   0.00397 =   0.00000   0.00003  -0.01970
= 213 13  C  1S =          0.00000 =  -0.00054   0.00001  -0.00007   0.00707
214        2S =          0.00000 =  -0.00087   0.00001  -0.00011   0.01133
215        2PX =         0.00000 =   0.00412   0.00000   0.00002 =  -0.01209
216 =        2PY =         0.00000 =   0.00413   0.00000   0.00006 =  -0.01879
217 =        2PZ =         0.00044 =   0.00001   0.00137   0.19642 =   0.0002
218 =        3S =          0.00000 =  -0.00105  -0.00002   0.00032  -0.02794
219        3PX =         0.00000 =   0.00728   0.00001   0.00004 =  -0.02614
220 =        3PY =         0.00000 =   0.01138   0.00001   0.00009 =  -0.03399
221 =        3PZ =         0.00049 =   0.00002   0.00146   0.30948 =   0.00035

222 =        4S =         -0.00002 =   0.11622  -0.00015   0.00089  -0.17612
223        4PX =         0.00009 =   0.10208  -0.00035   0.00019  -0.04885
224        4PY =         0.00008  -0.15266 =  -0.00010   0.00015  -0.00317

225        4PZ =         0.02778 =   0.00000   0.02512   0.47540 =   0.00056
226 =        5S =         -0.00002 =   0.24610  -0.00057  -0.00686   2.55118

227 =        5PX =         0.00063 =   0.06008  -0.00196  -0.00210   0.82602
228        5PY =         0.00056 =   0.32064  -0.00117   0.00218  -0.06420

229 =        5PZ =         0.00365  -0.00003 =   0.00989   0.49364  -0.00012
= 230        6D 0 =        0.00000   0.00053 =   0.00000   0.00002  -0.00347
= 231        6D+1 =       -0.00533  -0.00001 =  -0.03539   0.00094   0.00000
= 232        6D-1 =        0.01987   0.00000 =  -0.00369   0.00682   0.00000
= 233        6D+2 =        0.00000  -0.01008 =   0.00002   0.00001  -0.00922
= 234        6D-2 =        0.00001   0.04164 =   0.00000   0.00000   0.00012
= 235 14  S  1S =          0.00000 =  -0.00023   0.00000  -0.00001   0.00057
236        2S =          0.00000 =  -0.00066   0.00000  -0.00002   0.00160
237        3S =          0.00000 =   0.00144   0.00000   0.00004 =  -0.00315
238 =        4S =          0.00000 =   0.00259   0.00000   0.00008 =  -0.00798
239 =        5S =          0.00000 =  -0.00662   0.00001  -0.00018   0.02430
240        6S =          0.00011 =   0.01941  -0.00027   0.00004  -0.03475

241 =        7S =          0.00088 =   0.10246  -0.00234   0.00077 =   0.12869

242 =        7PX =         0.00021 =   0.01705  -0.00053   0.00011 =   0.07181
243 =        7PY =         0.00000 =   0.04548  -0.00001  -0.00031   0.05435
244        7PZ =         0.00797 =   0.00000  -0.04975  -0.23449  -0.00012
245        8PX =         0.00000  -0.01267 =   0.00005   0.00001   0.00038
= 246        8PY =         0.00002 =   0.09670  -0.00002   0.00000 =   0.00285
247 =        8PZ =        -0.00531  -0.00001 =  -0.07103   0.04261   0.00005
= 248        9PX =         0.00001  -0.02407 =   0.00009   0.00003   0.00077

249 =        9PY =         0.00003 =   0.18538  -0.00003   0.00000 =   0.00564

250 =        9PZ =        -0.01020  -0.00003 =  -0.13601   0.08045   0.00009
= 251       10PX =        -0.00001   0.03338 =  -0.00012  -0.00004  -0.00168

= 252       10PY =        -0.00004  -0.26602 =   0.00004   0.00001  -0.00954

253       10PZ =         0.01444 =   0.00004   0.19208  -0.11091  -0.00012
254       11PX =         0.00002 =   0.07699  -0.00034  -0.00006   0.00332

255       11PY =        -0.00009  -0.53528 =   0.00009   0.00002  -0.01279

256       11PZ =         0.02904 =   0.00009   0.41149  -0.29074  -0.00033
257       12PX =         0.00003 =   0.06051  -0.00024   0.00035  -0.11187

258       12PY =        -0.00008  -0.36514 =   0.00009  -0.00007  -0.02518

259       12PZ =         0.00517 =   0.00006   0.25799  -0.27088  -0.00028
260       13D 0 =        0.00000   0.00005 =   0.00002   0.00006  -0.00304
= 261       13D+1 =        0.00124   0.00001 =   0.01518   0.05558   0.00007
= 262       13D-1 =        0.00295  -0.00001 =   0.00167   0.00834   0.00001
= 263       13D+2 =        0.00000   0.00432 =  -0.00001  -0.00002   0.00215
264 =       13D-2 =       -0.00001  -0.02106 =   0.00000   0.00000  -0.00360
= 265 15  H  1S =          0.00000 =   0.00080   0.00001   0.00002 =  -0.00804
266 =        2S =         -0.00002 =   0.01162   0.00008   0.00001 =  -0.00684
267 =        3S =         -0.00015  -0.02440 =   0.00023   0.00024  -0.29261

268        4S =          0.00000 =   0.10929   0.00001   0.00126 =  -0.61549

269 =        5PX =         0.00000  -0.00083 =   0.00000   0.00000  -0.00002
= 270        5PY =         0.00000 =   0.00011   0.00001  -0.00002 =   0.01104
271 =        5PZ =        -0.00915   0.00000 =  -0.00861  -0.00943   0.00000

Any type of help is highly appreciated.
regards
utpal



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