<html><head></head><body><div style="color:#000; background-color:#fff; font-family:Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1510241240540_132734"></div><div id="yui_3_16_0_ym19_1_1510241240540_132812" dir="ltr"><span id="yui_3_16_0_ym19_1_1510241240540_132813">Dear Friends,<br id="yui_3_16_0_ym19_1_1510241240540_132814"><br id="yui_3_16_0_ym19_1_1510241240540_132815">We have optimized H2CS on 21 September 2017 and on 1 April 2014 with the help of<br id="yui_3_16_0_ym19_1_1510241240540_132816">MOLPRO using the same basis-set and the same method, but we got two different results,  <br id="yui_3_16_0_ym19_1_1510241240540_132817"></span></div><div id="yui_3_16_0_ym19_1_1510241240540_133112"><span id="yui_3_16_0_ym19_1_1510241240540_132818">attached herewith (where lines are deleted in the text; one can ask for complete output). For example, <br></span></div><div id="yui_3_16_0_ym19_1_1510241240540_133179"><span id="yui_3_16_0_ym19_1_1510241240540_132818">in the output file h2cs_opt-fixed.out, the optimized coordinates are:</span></div><span id="yui_3_16_0_ym19_1_1510241240540_132818"><br id="yui_3_16_0_ym19_1_1510241240540_132820">Atomic Coordinates<br id="yui_3_16_0_ym19_1_1510241240540_132821"><br id="yui_3_16_0_ym19_1_1510241240540_132822">  Nr  Atom  Charge       X              Y              Z<br id="yui_3_16_0_ym19_1_1510241240540_132823"><br id="yui_3_16_0_ym19_1_1510241240540_132824">   1   H1    1.00    0.000000000    1.765967499   -2.745177896<br id="yui_3_16_0_ym19_1_1510241240540_132825">   2   H2    1.00    0.000000000   -1.765967499   -2.745177896<br id="yui_3_16_0_ym19_1_1510241240540_132826">   3   C      6.00    0.000000000    0.000000000   -1.634732411<br id="yui_3_16_0_ym19_1_1510241240540_132827">   4   S    16.00    0.000000000    0.000000000    1.455909829<br id="yui_3_16_0_ym19_1_1510241240540_132828"><br id="yui_3_16_0_ym19_1_1510241240540_132829">On the other side, the optimized coordinates in the output file H2CS_opt2.out are:<br id="yui_3_16_0_ym19_1_1510241240540_132830"><br id="yui_3_16_0_ym19_1_1510241240540_132831">Atomic Coordinates<br id="yui_3_16_0_ym19_1_1510241240540_132832"><br id="yui_3_16_0_ym19_1_1510241240540_132833">  Nr  Atom  Charge       X              Y              Z<br id="yui_3_16_0_ym19_1_1510241240540_132834"><br id="yui_3_16_0_ym19_1_1510241240540_132835">   1   H1    1.00    0.000000000    1.765973450   -3.050725593<br id="yui_3_16_0_ym19_1_1510241240540_132836">   2   H2    1.00    0.000000000   -1.765973450   -3.050725593<br id="yui_3_16_0_ym19_1_1510241240540_132837">   3   C      6.00    0.000000000    0.000000000   -1.940275913<br id="yui_3_16_0_ym19_1_1510241240540_132838">   4   S    16.00    0.000000000    0.000000000    1.150376265<br id="yui_3_16_0_ym19_1_1510241240540_132839"><br id="yui_3_16_0_ym19_1_1510241240540_132840">There is large difference. Could you please suggest me some reason for the<br id="yui_3_16_0_ym19_1_1510241240540_132841"></span><div id="yui_3_16_0_ym19_1_1510241240540_133124"><span id="yui_3_16_0_ym19_1_1510241240540_132818">difference between the two outputs.</span></div><div id="yui_3_16_0_ym19_1_1510241240540_133123"><span id="yui_3_16_0_ym19_1_1510241240540_132818"><br></span></div><div id="yui_3_16_0_ym19_1_1510241240540_132744"> <font id="yui_3_16_0_ym19_1_1510241240540_132774" color="#000000" face="comic sans ms" size="3"><span id="yui_3_16_0_ym19_1_1510241240540_132773" style="font-weight:bold;">With regards,</span></font></div><div id="yui_3_16_0_ym19_1_1510241240540_132746" class="signature"><div id="yui_3_16_0_ym19_1_1510241240540_132745"><div id="yui_3_16_0_ym19_1_1510241240540_132772"><span style="font-weight:bold;"> </span></div><div id="yui_3_16_0_ym19_1_1510241240540_132771"><font id="yui_3_16_0_ym19_1_1510241240540_132770" style="font-weight:bold;" face="comic sans ms" size="3">Prof. Suresh Chandra,<br><br>Deputy Director & Professor,<br>Amity Centre for Astronomy & Astrophysics,<br>Amity Institute of Applied Sciences,<br>Amity University, Sector-125, <br>NOIDA 201313, U.P., India<br><br>Email: schandra2@amity.edu;<br>       suresh492000@yhoo.co.in<br><br>Mob. +91-9818005663, 8368908608<br></font></div>=========================================</div><span id="yui_3_16_0_ym19_1_1510241240540_133087" style="background-color:rgb(255, 255, 255);font-weight:bold;">Alexander von Humboldt Fellow (Germany),<br>Former Director, School of Physical Sciences,<br>S.R.T.M. University, Nanded (Maharashtra)</span></div></div></body></html>