From owner-chemistry@ccl.net Mon Mar 25 07:23:00 2013 From: "Angelo Quartarolo angelo.quartarolo++unical.it" To: CCL Subject: CCL: Spin-Orbit Coupling for Intersystem Crossing? Message-Id: <-48462-130324160404-24085-uXPi43NC3TTbL0aCjTxPPg###server.ccl.net> X-Original-From: Angelo Quartarolo Content-Type: text/plain; charset=ISO-8859-1 Date: Sun, 24 Mar 2013 21:03:57 +0100 MIME-Version: 1.0 Sent to CCL by: Angelo Quartarolo [angelo.quartarolo(_)unical.it] Hi, with the Dalton code you can calculate Hamiltonian matrix elements between excited states. Best regards Domenico 2013/3/23 Soren Eustis soreneustis_-_gmail.com : > CCl'ers, > > I am interested in finding a method to determine the spin-orbit coupling > components that determine the efficiency of a singlet-triplet intersystem > crossing process. Specifically, I need to determine the probability for the > S1 to T1 transition. It seems that there are codes that can calculate the > matrix elements for the T1 to S0 radiative decay and thus produce oscillator > strengths (phosphorescence). However, this is not quite the process I am > interested in describing. > I feel that there must be some way to approach this problem theoretically, > but I have not yet found the proper method. I would greatly appreciate any > help on the matter. > > Regards, > > Soren From owner-chemistry@ccl.net Mon Mar 25 07:58:01 2013 From: "meilani wibowo piano_oz1989^-^yahoo.co.id" To: CCL Subject: CCL:G: Bls: CCL:G: NBO - Bond Order Message-Id: <-48463-130325023032-15020-5w+s0xifrfNnE3Dm1cPUYw * server.ccl.net> X-Original-From: meilani wibowo Content-Type: multipart/alternative; boundary="444423243-833363584-1364193019=:87674" Date: Mon, 25 Mar 2013 14:30:19 +0800 (SGT) MIME-Version: 1.0 Sent to CCL by: meilani wibowo [piano_oz1989::yahoo.co.id] --444423243-833363584-1364193019=:87674 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear Tom Manz,=0A=0AI had been calculated the NBO - Bond order using the ke= yword that you suggested. I have the problem. I can't identified the bond o= rder from the Gaussian output file. Here's the output file:=0A=0AWiberg bon= d index matrix in the NAO basis: =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0=0A=0A=C2=A0 =C2=A0 =C2=A0Atom =C2=A0 =C2=A01 =C2=A0 =C2=A0 =C2= =A0 2 =C2=A0 =C2=A0 =C2=A0 3 =C2=A0 =C2=A0 =C2=A0 4 =C2=A0 =C2=A0 =C2=A0 5 = =C2=A0 =C2=A0 =C2=A0 6 =C2=A0 =C2=A0 =C2=A0 7 =C2=A0 =C2=A0 =C2=A0 8 =C2=A0= =C2=A0 =C2=A0 9=0A=C2=A0 =C2=A0 =C2=A0---- ------ =C2=A0------ =C2=A0-----= - =C2=A0------ =C2=A0------ =C2=A0------ =C2=A0------ =C2=A0------ =C2=A0--= ----=0A=C2=A0 =C2=A01. =C2=A0S =C2=A00.0000 =C2=A00.8921 =C2=A00.0030 =C2= =A00.0025 =C2=A00.0067 =C2=A01.1434 =C2=A01.1494 =C2=A00.0005 =C2=A00.0008= =0A=C2=A0 =C2=A02. =C2=A0C =C2=A00.8921 =C2=A00.0000 =C2=A00.8882 =C2=A00.8= 840 =C2=A01.0009 =C2=A00.0593 =C2=A00.0603 =C2=A00.0023 =C2=A00.0022=0A=C2= =A0 =C2=A03. =C2=A0H =C2=A00.0030 =C2=A00.8882 =C2=A00.0000 =C2=A00.0013 = =C2=A00.0030 =C2=A00.0080 =C2=A00.0007 =C2=A00.0002 =C2=A00.0071=0A=C2=A0 = =C2=A04. =C2=A0H =C2=A00.0025 =C2=A00.8840 =C2=A00.0013 =C2=A00.0000 =C2=A0= 0.0032 =C2=A00.0007 =C2=A00.0017 =C2=A00.0073 =C2=A00.0003=0A=C2=A0 =C2=A05= . =C2=A0C =C2=A00.0067 =C2=A01.0009 =C2=A00.0030 =C2=A00.0032 =C2=A00.0000 = =C2=A00.0051 =C2=A00.0089 =C2=A00.8782 =C2=A00.8677=0A=C2=A0 =C2=A06. =C2= =A0O =C2=A01.1434 =C2=A00.0593 =C2=A00.0080 =C2=A00.0007 =C2=A00.0051 =C2= =A00.0000 =C2=A00.1161 =C2=A00.0002 =C2=A00.0019=0A=C2=A0 =C2=A07. =C2=A0O = =C2=A01.1494 =C2=A00.0603 =C2=A00.0007 =C2=A00.0017 =C2=A00.0089 =C2=A00.11= 61 =C2=A00.0000 =C2=A00.0001 =C2=A00.0004=0A=C2=A0 =C2=A08. =C2=A0H =C2=A00= .0005 =C2=A00.0023 =C2=A00.0002 =C2=A00.0073 =C2=A00.8782 =C2=A00.0002 =C2= =A00.0001 =C2=A00.0000 =C2=A00.0009=0A=C2=A0 =C2=A09. =C2=A0H =C2=A00.0008 = =C2=A00.0022 =C2=A00.0071 =C2=A00.0003 =C2=A00.8677 =C2=A00.0019 =C2=A00.00= 04 =C2=A00.0009 =C2=A00.0000=0A=C2=A0 10. =C2=A0C =C2=A00.0081 =C2=A00.0107= =C2=A00.0005 =C2=A00.0006 =C2=A01.0431 =C2=A00.0016 =C2=A00.0019 =C2=A00.0= 041 =C2=A00.0041=0A=C2=A0 11. =C2=A0N =C2=A00.0018 =C2=A00.0145 =C2=A00.000= 2 =C2=A00.0003 =C2=A00.0301 =C2=A00.0005 =C2=A00.0014 =C2=A00.0174 =C2=A00.= 0172=0A=C2=A0 12. =C2=A0F =C2=A00.0174 =C2=A00.0015 =C2=A00.0001 =C2=A00.00= 02 =C2=A00.0008 =C2=A00.0051 =C2=A00.0052 =C2=A00.0008 =C2=A00.0000=0A=C2= =A0 13. =C2=A0F =C2=A00.0168 =C2=A00.0041 =C2=A00.0001 =C2=A00.0005 =C2=A00= .0002 =C2=A00.0030 =C2=A00.0032 =C2=A00.0001 =C2=A00.0000=0A=C2=A0 14. =C2= =A0B =C2=A00.7928 =C2=A00.0172 =C2=A00.0002 =C2=A00.0071 =C2=A00.0008 =C2= =A00.0765 =C2=A00.0763 =C2=A00.0006 =C2=A00.0002=0A=0AWiberg bond index, To= tals by atom: =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0=0A=0A=C2=A0 =C2=A0 =C2=A0Atom =C2=A0 =C2=A01=0A=C2=A0 = =C2=A0 =C2=A0---- ------=0A=C2=A0 =C2=A01. =C2=A0S =C2=A04.0355=0A=C2=A0 = =C2=A02. =C2=A0C =C2=A03.8372=0A=C2=A0 =C2=A03. =C2=A0H =C2=A00.9126=0A=C2= =A0 =C2=A04. =C2=A0H =C2=A00.9097=0A=C2=A0 =C2=A05. =C2=A0C =C2=A03.8488=0A= =C2=A0 =C2=A06. =C2=A0O =C2=A01.4214=0A=C2=A0 =C2=A07. =C2=A0O =C2=A01.4255= =0A=C2=A0 =C2=A08. =C2=A0H =C2=A00.9129=0A=C2=A0 =C2=A09. =C2=A0H =C2=A00.9= 028=0A=C2=A0 10. =C2=A0C =C2=A03.9878=0A=C2=A0 11. =C2=A0N =C2=A02.9963=0A= =C2=A0 12. =C2=A0F =C2=A00.8066=0A=C2=A0 13. =C2=A0F =C2=A00.8183=0A=C2=A0 = 14. =C2=A0B =C2=A02.4902=0A=0AAtom-atom overlap-weighted NAO bond order: = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=0A=0A=C2=A0 =C2=A0 =C2= =A0Atom =C2=A0 =C2=A01 =C2=A0 =C2=A0 =C2=A0 2 =C2=A0 =C2=A0 =C2=A0 3 =C2=A0= =C2=A0 =C2=A0 4 =C2=A0 =C2=A0 =C2=A0 5 =C2=A0 =C2=A0 =C2=A0 6 =C2=A0 =C2= =A0 =C2=A0 7 =C2=A0 =C2=A0 =C2=A0 8 =C2=A0 =C2=A0 =C2=A0 9=0A=C2=A0 =C2=A0 = =C2=A0---- ------ =C2=A0------ =C2=A0------ =C2=A0------ =C2=A0------ =C2= =A0------ =C2=A0------ =C2=A0------ =C2=A0------=0A=C2=A0 =C2=A01. =C2=A0S = =C2=A00.0000 =C2=A00.7514 =C2=A00.0046 -0.0018 =C2=A00.0064 =C2=A00.9380 = =C2=A00.9407 -0.0014 -0.0038=0A=C2=A0 =C2=A02. =C2=A0C =C2=A00.7514 =C2=A00= .0000 =C2=A00.7577 =C2=A00.7521 =C2=A00.8805 -0.0454 -0.0406 =C2=A00.0083 = =C2=A00.0088=0A=C2=A0 =C2=A03. =C2=A0H =C2=A00.0046 =C2=A00.7577 =C2=A00.00= 00 =C2=A00.0080 =C2=A00.0058 =C2=A00.0035 =C2=A00.0008 -0.0017 =C2=A00.0032= =0A=C2=A0 =C2=A04. =C2=A0H -0.0018 =C2=A00.7521 =C2=A00.0080 =C2=A00.0000 = =C2=A00.0087 =C2=A00.0008 =C2=A00.0004 =C2=A00.0033 -0.0019=0A=C2=A0 =C2=A0= 5. =C2=A0C =C2=A00.0064 =C2=A00.8805 =C2=A00.0058 =C2=A00.0087 =C2=A00.0000= -0.0076 =C2=A00.0003 =C2=A00.7421 =C2=A00.7389=0A=C2=A0 =C2=A06. =C2=A0O = =C2=A00.9380 -0.0454 =C2=A00.0035 =C2=A00.0008 -0.0076 =C2=A00.0000 -0.0295= =C2=A00.0002 =C2=A00.0029=0A=C2=A0 =C2=A07. =C2=A0O =C2=A00.9407 -0.0406 = =C2=A00.0008 =C2=A00.0004 =C2=A00.0003 -0.0295 =C2=A00.0000 =C2=A00.0000 = =C2=A00.0000=0A=C2=A0 =C2=A08. =C2=A0H -0.0014 =C2=A00.0083 -0.0017 =C2=A00= .0033 =C2=A00.7421 =C2=A00.0002 =C2=A00.0000 =C2=A00.0000 =C2=A00.0051=0A= =C2=A0 =C2=A09. =C2=A0H -0.0038 =C2=A00.0088 =C2=A00.0032 -0.0019 =C2=A00.7= 389 =C2=A00.0029 =C2=A00.0000 =C2=A00.0051 =C2=A00.0000=0A=C2=A0 10. =C2=A0= C =C2=A00.0063 =C2=A00.0123 -0.0052 -0.0054 =C2=A00.9359 -0.0012 -0.0008 = =C2=A00.0057 =C2=A00.0061=0A=C2=A0 11. =C2=A0N -0.0007 -0.0007 =C2=A00.0004= =C2=A00.0004 -0.0061 =C2=A00.0000 =C2=A00.0000 =C2=A00.0015 =C2=A00.0015= =0A=C2=A0 12. =C2=A0F -0.0125 -0.0007 -0.0002 =C2=A00.0000 -0.0038 -0.0001 = =C2=A00.0000 =C2=A00.0000 =C2=A00.0000=0A=C2=A0 13. =C2=A0F -0.0155 -0.0005= -0.0001 =C2=A00.0000 -0.0002 =C2=A00.0037 =C2=A00.0036 =C2=A00.0001 =C2=A0= 0.0000=0A=C2=A0 14. =C2=A0B =C2=A00.7219 -0.0098 =C2=A00.0020 =C2=A00.0007 = =C2=A00.0038 -0.0267 -0.0238 =C2=A00.0019 =C2=A00.0001=0A=0AAtom-atom overl= ap-weighted NAO bond order, Totals by atom: =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=0A=0A=C2=A0 =C2=A0 =C2=A0Atom =C2=A0= =C2=A01=0A=C2=A0 =C2=A0 =C2=A0---- ------=0A=C2=A0 =C2=A01. =C2=A0S =C2=A0= 3.3337=0A=C2=A0 =C2=A02. =C2=A0C =C2=A03.0733=0A=C2=A0 =C2=A03. =C2=A0H =C2= =A00.7789=0A=C2=A0 =C2=A04. =C2=A0H =C2=A00.7653=0A=C2=A0 =C2=A05. =C2=A0C = =C2=A03.3048=0A=C2=A0 =C2=A06. =C2=A0O =C2=A00.8387=0A=C2=A0 =C2=A07. =C2= =A0O =C2=A00.8511=0A=C2=A0 =C2=A08. =C2=A0H =C2=A00.7649=0A=C2=A0 =C2=A09. = =C2=A0H =C2=A00.7608=0A=C2=A0 10. =C2=A0C =C2=A02.8482=0A=C2=A0 11. =C2=A0N= =C2=A01.8906=0A=C2=A0 12. =C2=A0F =C2=A00.7088=0A=C2=A0 13. =C2=A0F =C2=A0= 0.7207=0A=C2=A0 14. =C2=A0B =C2=A02.1532=0A=0AMO bond order: =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=0A=0A=C2=A0 = =C2=A0 =C2=A0Atom =C2=A0 =C2=A01 =C2=A0 =C2=A0 =C2=A0 2 =C2=A0 =C2=A0 =C2= =A0 3 =C2=A0 =C2=A0 =C2=A0 4 =C2=A0 =C2=A0 =C2=A0 5 =C2=A0 =C2=A0 =C2=A0 6 = =C2=A0 =C2=A0 =C2=A0 7 =C2=A0 =C2=A0 =C2=A0 8 =C2=A0 =C2=A0 =C2=A0 9=0A=C2= =A0 =C2=A0 =C2=A0---- ------ =C2=A0------ =C2=A0------ =C2=A0------ =C2=A0-= ----- =C2=A0------ =C2=A0------ =C2=A0------ =C2=A0------=0A=C2=A0 =C2=A01.= =C2=A0S =C2=A00.0000 -0.3279 -0.0599 =C2=A00.0205 -0.0394 =C2=A01.2500 =C2= =A00.2436 =C2=A00.0026 -0.0084=0A=C2=A0 =C2=A02. =C2=A0C -0.3279 =C2=A00.00= 00 =C2=A00.1806 -0.7709 =C2=A00.4446 =C2=A00.3510 =C2=A00.3754 =C2=A00.0446= =C2=A00.0374=0A=C2=A0 =C2=A03. =C2=A0H -0.0599 =C2=A00.1806 =C2=A00.0000 = =C2=A00.0319 =C2=A00.0271 -0.0580 =C2=A00.0127 -0.0089 =C2=A00.0681=0A=C2= =A0 =C2=A04. =C2=A0H =C2=A00.0205 -0.7709 =C2=A00.0319 =C2=A00.0000 -0.0045= =C2=A00.0153 -0.0160 =C2=A00.0698 -0.0125=0A=C2=A0 =C2=A05. =C2=A0C -0.039= 4 =C2=A00.4446 =C2=A00.0271 -0.0045 =C2=A00.0000 =C2=A00.0190 -0.0200 =C2= =A01.5704 =C2=A00.7094=0A=C2=A0 =C2=A06. =C2=A0O =C2=A01.2500 =C2=A00.3510 = -0.0580 =C2=A00.0153 =C2=A00.0190 =C2=A00.0000 =C2=A00.1702 -0.0145 -0.0152= =0A=C2=A0 =C2=A07. =C2=A0O =C2=A00.2436 =C2=A00.3754 =C2=A00.0127 -0.0160 -= 0.0200 =C2=A00.1702 =C2=A00.0000 -0.0098 -0.0206=0A=C2=A0 =C2=A08. =C2=A0H = =C2=A00.0026 =C2=A00.0446 -0.0089 =C2=A00.0698 =C2=A01.5704 -0.0145 -0.0098= =C2=A00.0000 =C2=A00.0464=0A=C2=A0 =C2=A09. =C2=A0H -0.0084 =C2=A00.0374 = =C2=A00.0681 -0.0125 =C2=A00.7094 -0.0152 -0.0206 =C2=A00.0464 =C2=A00.0000= =0A=C2=A0 10. =C2=A0C -0.0427 =C2=A00.1353 -0.0208 -0.0324 -0.3956 =C2=A00.= 0704 =C2=A00.1137 =C2=A00.0913 =C2=A00.0401=0A=C2=A0 11. =C2=A0N =C2=A00.02= 52 =C2=A00.1849 =C2=A00.0266 =C2=A00.0149 =C2=A00.0976 -0.0433 -0.0501 -0.0= 697 =C2=A00.0703=0A=C2=A0 12. =C2=A0F =C2=A00.4597 -0.0378 -0.0022 -0.0106 = =C2=A00.0145 -0.1574 -0.0836 -0.0036 -0.0009=0A=C2=A0 13. =C2=A0F =C2=A00.2= 408 -0.0989 -0.0060 =C2=A00.0269 =C2=A00.0038 -0.0915 -0.0324 =C2=A00.0122 = =C2=A00.0021=0A=C2=A0 14. =C2=A0B -0.4692 -0.0299 -0.0115 -0.0058 -0.0105 = =C2=A00.1343 =C2=A00.0146 -0.0001 -0.0053=0A=0AMO atomic valencies: =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=0A=0A=C2=A0 =C2=A0 =C2=A0A= tom =C2=A0 =C2=A01=0A=C2=A0 =C2=A0 =C2=A0---- ------=0A=C2=A0 =C2=A01. =C2= =A0S =C2=A01.2951=0A=C2=A0 =C2=A02. =C2=A0C =C2=A00.4885=0A=C2=A0 =C2=A03. = =C2=A0H =C2=A00.1796=0A=C2=A0 =C2=A04. =C2=A0H -0.6733=0A=C2=A0 =C2=A05. = =C2=A0C =C2=A02.4164=0A=C2=A0 =C2=A06. =C2=A0O =C2=A01.6301=0A=C2=A0 =C2=A0= 7. =C2=A0O =C2=A00.6978=0A=C2=A0 =C2=A08. =C2=A0H =C2=A01.7307=0A=C2=A0 =C2= =A09. =C2=A0H =C2=A00.9111=0A=C2=A0 10. =C2=A0C =C2=A01.2951=0A=C2=A0 11. = =C2=A0N =C2=A01.6250=0A=C2=A0 12. =C2=A0F =C2=A00.9728=0A=C2=A0 13. =C2=A0F= -0.1667=0A=C2=A0 14. =C2=A0B =C2=A00.3665=0A=0ASo, which one I can use as = the bond order that I want to use?=0A=0AThank you.=C2=A0=0A=0ASincerely you= rs,=0AMeilani Kurniawati Wibowo (=E5=AE=B9=E7=BE=8E=E8=98=AD)=0A=0A=0A=0A= =0A________________________________=0A Dari: Thomas Manz thomasamanz]*[gmai= l.com =0AKepada: "Wibowo, Meilani Kurniawati -id#4= 6p-" =0ADikirim: Sabtu, 23 Maret 2013 0:28=0AJud= ul: CCL:G: NBO - Bond Order=0A =0A=0ASent to CCL by: Thomas Manz [thomasama= nz^^gmail.com]=0ADear Meilani Kurniawati Wibowo,=0A=0AI recommend the spin-= corrected Mayer bond order in the NAO basis,=0Awhich is accurate and reliab= le for molecular systems.=0A=0AThe spin-corrected Mayer bond order is defin= ed by Equation (11) of the=0Aarticle I. Mayer, "On Bond Orders and Valences= in the Ab Initio=0AQuantum Chemical Theory," Int. J. Quant. Chem. Vol. 29,= (1986) pp.=0A73-84. This equation is reproduced as Equations (44) and (46)= of the=0Areview article I. Mayer, "Bond Order and Valence Indices: A Perso= nal=0AAccount," J. Comput. Chem. Vol. 28 (2007) pp. 204-221. Mayer applied= =0Ahis definition using the basis set (Mulliken analysis) to compute the=0A= overlap matrix, but this leads to high basis set sensitivity.=0A=0AThe prob= lem of high basis set sensitivity in Mulliken analysis was=0Aresolved by Na= tural Population Analysis which generates Natural Atomic=0AOrbitals (NAOs) = as described in the article A.E. Reed, R.B. Weinstock,=0Aand F. Weinhold, "= Natural population analysis," J. Chem. Phys. Vol. 83=0A(1985) pp. 735-746.= =0A=0AThe spin-corrected Mayer bond order in the NAO basis uses Natural=0AP= opulation Analysis to compute the overlap matrices. It can be=0Acomputed as= following:=0A=0A1) add Pop=3DNBOread to the route line of the Gaussian inp= ut file=0A2) add the following line to the bottom of file:=0A=0A$NBO BNDIDX= RESONANCE $END=0A=0A(One blank line should occur before and after this lin= e.)=0A=0A3) After the jobs completes, search the Gaussian output file for t= he=0Aline "Wiberg bond index matrix in the NAO basis:". Depending on the=0A= type of job, this line may occur multiple times in the log file, so=0Ayou m= ust be careful to identify the right ones. By default, Gaussian=0Aperforms = population analysis on the first and last steps of a geometry=0Aoptimizatio= n. You want to use the entry for the last geometry step,=0Awhich will appea= r near the bottom of the output file. If the geometry=0Adoes not change dur= ing the calculation (e.g., single-point or=0Afrequency calculation), then t= he population analysis will be performed=0Aonly once (unless you have reque= sted a multi-part job).=0A=0AFor spin unpolarized systems: The spin-correct= ed Mayer bond order in=0Athe NAO basis equals the "Wiberg bond index in the= NAO basis" so you=0Acan just read the corresponding entry from the Gaussia= n output file.=0A(Do not multiply by two.)=0A=0AFor spin polarized systems:= The spin-corrected Mayer bond order in the=0ANAO basis =3D 2*W(alpha) + 2*= W(beta), where W(alpha) is the Wiberg bond=0Aindex in the NAO basis for the= alpha spin orbitals and W(beta) is the=0AWiberg bond index in the NAO basi= s for the beta spin orbitals.=0A=0AFor spin polarized systems NBO analysis = is automatically performed three times:=0A=0Afirst for the total density ma= trix (ignore this part)=0A=0A=0Athen for the spin up (alpha) density matrix= in the section following the lines=0A*************************************= **************=0A*******=C2=A0 =C2=A0 =C2=A0 =C2=A0 Alpha spin orbitals=C2= =A0 =C2=A0 =C2=A0 =C2=A0 *******=0A***************************************= ************=0AW(alpha) is the entry under "Wiberg bond index matrix in the= NAO basis:"=0A=0A=0Aand finally for the spin down (beta) density matrix in= the section=0Afollowing the lines=0A**************************************= *************=0A*******=C2=A0 =C2=A0 =C2=A0 =C2=A0 Beta=C2=A0 spin orbital= s=C2=A0 =C2=A0 =C2=A0 =C2=A0 *******=0A***********************************= ****************=0A=0AW(beta) is the entry under "Wiberg bond index matrix = in the NAO basis:"=0A=0A=0AExample: The O2 molecule. Since the ground state= of the O2 molecule is=0Aa spin triplet, this is a spin polarized calculati= on. Below is an=0Aexcerpt of lines from the Gaussian output file:=0A=0A=0A*= **************************************************=0A*******=C2=A0 =C2=A0 = =C2=A0 =C2=A0 Alpha spin orbitals=C2=A0 =C2=A0 =C2=A0 =C2=A0 *******=0A**= *************************************************=0A=0A(deleted lines)=0A= =0AWiberg bond index matrix in the NAO basis:=0A=0A=C2=A0 =C2=A0 Atom=C2= =A0 =C2=A0 1=C2=A0 =C2=A0 =C2=A0 2=0A=C2=A0 =C2=A0 ---- ------=C2=A0 ----= --=0A=C2=A0 1.=C2=A0 O=C2=A0 0.0000=C2=A0 0.2560=0A=C2=A0 2.=C2=A0 O=C2= =A0 0.2560=C2=A0 0.0000=0A=0A=0A(more deleted lines)=0A=0A=0A**************= *************************************=0A*******=C2=A0 =C2=A0 =C2=A0 =C2=A0 = Beta=C2=A0 spin orbitals=C2=A0 =C2=A0 =C2=A0 =C2=A0 *******=0A***********= ****************************************=0A=0A(deleted lines)=0A=0A=0AWiber= g bond index matrix in the NAO basis:=0A=0A=C2=A0 =C2=A0 Atom=C2=A0 =C2=A0= 1=C2=A0 =C2=A0 =C2=A0 2=0A=C2=A0 =C2=A0 ---- ------=C2=A0 ------=0A=C2= =A0 1.=C2=A0 O=C2=A0 0.0000=C2=A0 0.7505=0A=C2=A0 2.=C2=A0 O=C2=A0 0.7505= =C2=A0 0.0000=0A=0A(more delete lines)=0A=0ASo, the effective bond order fo= r the O2 molecule is: 2*0.2560 +=0A2*0.7505 =3D 2.013.=0A(Note: The Wiberg = bond index is symmetric, so you can look for either=0Athe entry (1,2) or th= e entry (2,1) to get the terms for the bond=0Abetween atom 1 and atom 2.)= =0A=0AIn my experience, this is one of the most reliable ways to compute=0A= effective bond orders of molecular systems.=0A=0ASincerely,=0A=0ATom Manz= =0A=0AOn Fri, Mar 22, 2013 at 2:13 AM, Meilani Kurniawati Wibowo=0Apiano_oz= 1989() yahoo.co.id wrote:=0A>=0A> Sent to CCL b= y: "Meilani Kurniawati Wibowo" [piano_oz1989_+_yahoo.co.id]=0A> Dear all,= =0A>=0A> How to determine the bond order from the Gaussian output file? Wha= t keyword I=0A> have to add to get the value of bond order?=0A>=0A> Thank y= ou.>=0A>=0A=0A=0A=0A-=3D This is automatically added to each message by the= mailing script =3D-=0ATo recover the email address of the author of the me= ssage, please change=0Athe strange characters on the top line to the , sign= . You can also=0A=0A= =0A=0A=C2=A0 =C2=A0 =C2=A0 ==0A=0AE-mail to administrato= rs: CHEMISTRY-REQUEST,ccl.net or use=0A=C2=A0 =C2=A0 =C2=A0 http://www.ccl.= net/cgi-bin/ccl/send_ccl_message=0A=0A=0A=C2=A0 =C2= =A0 =C2=A0=0A=0ABefore posting= , check wait time at: http://www.ccl.net=0A=0A= =0A= =0A=0A= =0A=0A=0A=C2=A0 =C2= =A0 =C2=A0=0A=0ARTFI: http://www.ccl.net/ch= emistry/aboutccl/instructions/ --444423243-833363584-1364193019=:87674 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Dear Tom Manz,

I had been calculated the NBO - Bond order using the key= word that you suggested. I have the problem. I can't identified the bond or= der from the Gaussian output file. Here's the output file:

Wiberg bond index matrix i= n the NAO basis:                 &n= bsp;                  

     Atom    = ;1       2       3       4 &nb= sp;     5       6       7   &n= bsp;   8       9
     = ;---- ------  ------  ------  ------  ------  ----= --  ------  ------  ------
   = 1.  S  0.0000  0.8921  0.0030  0.0025  0.0067=  1.1434  1.1494  0.0005  0.0008
&n= bsp;  2.  C  0.8921  0.0000  0.8882  0.8840 &= nbsp;1.0009  0.0593  0.0603  0.0023  0.0022
   3.  H  0.0030  0.8882  0.0000 &= nbsp;0.0013  0.0030  0.0080  0.0007  0.0002  0.007= 1
   4.  H  0.0025  0.8840 &nb= sp;0.0013  0.0000  0.0032  0.0007  0.0017  0.0073 =  0.0003
   5.  C  0.0067  = ;1.0009  0.0030  0.0032  0.0000  0.0051  0.0089 &n= bsp;0.8782  0.8677
   6.  = O  1.1434  0.0593  0.0080  0.0007  0.0051  0.= 0000  0.1161  0.0002  0.0019
  &nbs= p;7.  O  1.1494  0.0603  0.0007  0.0017  0.00= 89  0.1161  0.0000  0.0001  0.0004
=    8.  H  0.0005  0.0023  0.0002  0.0073=  0.8782  0.0002  0.0001  0.0000  0.0009
   9.  H  0.0008  0.0022  0.00= 71  0.0003  0.8677  0.0019  0.0004  0.0009  0= .0000
  10.  C  0.0081  0.0107 &nbs= p;0.0005  0.0006  1.0431  0.0016  0.0019  0.0041 &= nbsp;0.0041
  11.  N  0.0018  0.014= 5  0.0002  0.0003  0.0301  0.0005  0.0014  0.= 0174  0.0172
  12.  F  0.0174  0.0015  0.0001  0.0002  0.0008  0.0051  0.0= 052  0.0008  0.0000
  13.  F  = 0.0168  0.0041  0.0001  0.0005  0.0002  0.0030 &nb= sp;0.0032  0.0001  0.0000
  14.  B =  0.7928  0.0172  0.0002  0.0071  0.0008  0.07= 65  0.0763  0.0006  0.0002

Wiberg bond index, Totals by at= om:                     &= nbsp;                    =  
  &n= bsp;  Atom    1
     ---- ------
   1.  S  4.03= 55
  &= nbsp;2.  C  3.8372
   3.  H  0.9126
   4.  H  0= .9097
 = ;  5.  C  3.8488
   6.  O  1.4214
   7.  O  1.4255
   8.  H  0.9129
   9.  H  0.9028
  10.  C &= nbsp;3.9878
  11.  N  2.9963
  12.  F  0.8066
  13.  F  0.8183=
  14.=  B  2.4902

Atom-atom overlap-weighted NAO bond order:       &= nbsp;                    =        

     Atom    1       2 &n= bsp;     3       4       5   &= nbsp;   6       7       8     =   9
&n= bsp;    ---- ------  ------  ------  ------  = ------  ------  ------  ------  ------
   1.  S &n= bsp;0.0000  0.7514  0.0046 -0.0018  0.0064  0.9380 &nbs= p;0.9407 -0.0014 -0.0038
   2.  C  0.7514  0.0000  0.7577  0.7521  0.8805 -0.0454 -0.0406  0.0083  = 0.0088
&nbs= p;  3.  H  0.0046  0.7577  0.0000  0.0080 &nb= sp;0.0058  0.0035  0.0008 -0.0017  0.0032
   4.  H -0.00= 18  0.7521  0.0080  0.0000  0.0087  0.0008  0= .0004  0.0033 -0.0019
   5.  C  0.0064  0.8805  0.0= 058  0.0087  0.0000 -0.0076  0.0003  0.7421  0.738= 9
  &= nbsp;6.  O  0.9380 -0.0454  0.0035  0.0008 -0.0076 &nbs= p;0.0000 -0.0295  0.0002  0.0029
   7.  O  0.9407 -0.040= 6  0.0008  0.0004  0.0003 -0.0295  0.0000  0.0000 =  0.0000
   9.  H -0= .0038  0.0088  0.0032 -0.0019  0.7389  0.0029  0.0000  0.0051  0.0000
  10.  C  0.0063  0.0123 -= 0.0052 -0.0054  0.9359 -0.0012 -0.0008  0.0057  0.0061
=
  11.  = ;N -0.0007 -0.0007  0.0004  0.0004 -0.0061  0.0000  0.0= 000  0.0015  0.0015
  12.  F -0.0125 -0.0007 -0.0002  0.0000 = -0.0038 -0.0001  0.0000  0.0000  0.0000
  13.  F -0.0155 -0.0005 -0.0001  0.0000 -0.0002  0.0037  0.0036  0.000= 1  0.0000
  14.  B  0.7219 -0.0098  0.0020  0.0007  = ;0.0038 -0.0267 -0.0238  0.0019  0.0001

Atom-atom overlap-weighted NAO bond o= rder, Totals by atom:               &nbs= p;    

     Atom    1
     ---- ------
   1.  = S  3.3337
   2.  C  3.0733
   3.  H  0.7789
   4.  H  0.7653
   5.  C  3.3048
   6.  O  0.8387
   = ;7.  O  0.8511
   8.  H  0.7649
   9.  H  0.760= 8
  1= 0.  C  2.8482
  11.  N  1.8906
  12.  F  0.7088
  13.  F &= nbsp;0.7207
  14.  B  2.1532

MO bond order:           =                      = ;                     &nb= sp;          

     Atom    1    =   2       3       4      = ; 5       6       7       8 &n= bsp;     9
     ---- ------  ------  --= ----  ------  ------  ------  ------  ------  = ;------
&nb= sp;  1.  S  0.0000 -0.3279 -0.0599  0.0205 -0.0394 &nbs= p;1.2500  0.2436  0.0026 -0.0084
   2.  C -0.3279  0.000= 0  0.1806 -0.7709  0.4446  0.3510  0.3754  0.0446 =  0.0374
   4. &nbs= p;H  0.0205 -0.7709  0.0319  0.0000 -0.0045  0.0153 -0.= 0160  0.0698 -0.0125
   5.  C -0.0394  0.4446  0.0271 -0= .0045  0.0000  0.0190 -0.0200  1.5704  0.7094
   6. &nbs= p;O  1.2500  0.3510 -0.0580  0.0153  0.0190  0.000= 0  0.1702 -0.0145 -0.0152
   7.  O  0.2436  0.3754  0.0127 -0.0160 -0.0200  0.1702  0.0000 -0.0098 -0.0206
   8= .  H  0.0026  0.0446 -0.0089  0.0698  1.5704 -0.01= 45 -0.0098  0.0000  0.0464
   9.  H -0.0084  0.0374 &nbs= p;0.0681 -0.0125  0.7094 -0.0152 -0.0206  0.0464  0.0000
  10. &nb= sp;C -0.0427  0.1353 -0.0208 -0.0324 -0.3956  0.0704  0.1137=  0.0913  0.0401
  11.  N  0.0252  0.1849  0.= 0266  0.0149  0.0976 -0.0433 -0.0501 -0.0697  0.0703
  12.  F=  0.4597 -0.0378 -0.0022 -0.0106  0.0145 -0.1574 -0.0836 -0.0036 = -0.0009
&nb= sp; 13.  F  0.2408 -0.0989 -0.0060  0.0269  0.0038 -0.0= 915 -0.0324  0.0122  0.0021
  14.  B -0.4692 -0.0299 -0.0115 -0.00= 58 -0.0105  0.1343  0.0146 -0.0001 -0.0053

MO atomic v= alencies:                   &n= bsp;                     =                  
     Atom    1
   = ;  ---- ------
   1.  S  1.2951
   2.  C  0.4885
   3.  H &n= bsp;0.1796
   4.  H -0.6733
   = ;5.  C  2.4164
   6.  O  1.6301
   7.  O  0.6978
   8.  = ;H  1.7307
   9.  H  0.9111
&n= bsp; 10.  C  1.2951
  11.  N  1.6250
  12.  F  0.9728
  13.  F -0.1667
  14.  B  0.3665

So, which one I can use as the bond order= that I want to use?

Thank you. 
Sincerely yours,
Meilani Kurniawati Wibowo (=E5=AE=B9=E7=BE= =8E=E8=98=AD)


Dari: Thomas Manz thomasamanz]*[gmai= l.com <owner-chemistry,ccl.net>
Kepada: "Wibowo, Meilani Kurniawati " <piano_oz1= 989,yahoo.co.id>
Dikirim: Sabtu, 23 Maret 2013 0:28
Judul: CCL:G: NBO - Bond Order


Sent to CCL by: Thomas Manz [thomasamanz^= ^gmail.com]
Dear Meilani Kurniawati Wibowo,

I recommend the spin-= corrected Mayer bond order in the NAO basis,
which is accurate and relia= ble for molecular systems.

The spin-corrected Mayer bond order is de= fined by Equation (11) of the
article I. Mayer, "On Bond Orders and Vale= nces in the Ab Initio
Quantum Chemical Theory," Int. J. Quant. Chem. Vol= . 29, (1986) pp.
73-84. This equation is reproduced as Equations (44) an= d (46) of the
review article I. Mayer, "Bond Order and Valence Indices: = A Personal
Account," J. Comput. Chem. Vol. 28 (2007) pp. 204-221. Mayer = applied
his definition using the basis set (Mulliken analysis) to comput= e the
overlap matrix, but this leads to high basis set sensitivity.
<= br>The problem of high basis set sensitivity in Mulliken analysis was
re= solved by Natural Population Analysis which generates Natural Atomic
Orbitals (NAOs) as described in the article A.E. Reed, R.B. Wein= stock,
and F. Weinhold, "Natural population analysis," J. Chem. Phys. Vo= l. 83
(1985) pp. 735-746.

The spin-corrected Mayer bond order in = the NAO basis uses Natural
Population Analysis to compute the overlap ma= trices. It can be
computed as following:

1) add Pop=3DNBOread to = the route line of the Gaussian input file
2) add the following line to t= he bottom of file:

$NBO BNDIDX RESONANCE $END

(One blank line= should occur before and after this line.)

3) After the jobs complet= es, search the Gaussian output file for the
line "Wiberg bond index matr= ix in the NAO basis:". Depending on the
type of job, this line may occur= multiple times in the log file, so
you must be careful to identify the = right ones. By default, Gaussian
performs population analysis on the fir= st and last steps of a geometry
optimization. You want to use the entry for the last geometry step,
which will appear near the bottom of = the output file. If the geometry
does not change during the calculation = (e.g., single-point or
frequency calculation), then the population analy= sis will be performed
only once (unless you have requested a multi-part = job).

For spin unpolarized systems: The spin-corrected Mayer bond or= der in
the NAO basis equals the "Wiberg bond index in the NAO basis" so = you
can just read the corresponding entry from the Gaussian output file.=
(Do not multiply by two.)

For spin polarized systems: The spin-c= orrected Mayer bond order in the
NAO basis =3D 2*W(alpha) + 2*W(beta), w= here W(alpha) is the Wiberg bond
index in the NAO basis for the alpha sp= in orbitals and W(beta) is the
Wiberg bond index in the NAO basis for th= e beta spin orbitals.

For spin polarized systems NBO analysis is aut= omatically performed three times:

first for the total density matrix (ignore this part)


then for the spin up (alpha) density = matrix in the section following the lines
******************************= *********************
*******        Alpha spin or= bitals        *******
****************************= ***********************
W(alpha) is the entry under "Wiberg bond index m= atrix in the NAO basis:"


and finally for the spin down (beta) d= ensity matrix in the section
following the lines
*******************= ********************************
*******        Be= ta  spin orbitals        *******
************= ***************************************

W(beta) is the entry under "= Wiberg bond index matrix in the NAO basis:"


Example: The O2 mole= cule. Since the ground state of the O2 molecule is
a spin triplet, this = is a spin polarized calculation. Below is an
excerpt of lines from the Gaussian output file:


*******************************= ********************
*******        Alpha spin orb= itals        *******
*****************************= **********************

(deleted lines)

Wiberg bond index mat= rix in the NAO basis:

    Atom    1   = ;   2
    ---- ------  ------
  1.  = O  0.0000  0.2560
  2.  O  0.2560  0.0000=


(more deleted lines)


******************************= *********************
*******        Beta  sp= in orbitals        *******
***********************= ****************************

(deleted lines)


Wiberg bond= index matrix in the NAO basis:

    Atom    1&n= bsp;     2
    ---- ------  ------
  1.  O  0.0000  0.7505
  2. = O  0.7505  0.0000

(more delete lines)

So, the effe= ctive bond order for the O2 molecule is: 2*0.2560 +
2*0.7505 =3D 2.013.<= br>(Note: The Wiberg bond index is symmetric, so you can look for eitherthe entry (1,2) or the entry (2,1) to get the terms for the bond
betwee= n atom 1 and atom 2.)

In my experience, this is one of the most reli= able ways to compute
effective bond orders of molecular systems.

= Sincerely,

Tom Manz

On Fri, Mar 22, 2013 at 2:13 AM, Meilani = Kurniawati Wibowo
piano_oz1989() yahoo.co.id <owner-chemistry~!~ccl.n= et> wrote:
>
> Sent to CCL by: "Meilani Kurniawati Wibowo" [= piano_oz1989_+_yahoo.co.id]
> Dear all,
>
> How to determ= ine the bond order from the Gaussian output file? What keyword I
> ha= ve to add to get the value of bond order?
>
> Thank you.>
>



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--444423243-833363584-1364193019=:87674-- From owner-chemistry@ccl.net Mon Mar 25 08:32:01 2013 From: "Uwe Huniar huniar#,#cosmologic.de" To: CCL Subject: CCL: Turbomole - IR intensities Message-Id: <-48464-130325073635-8032-YaPvwcgYUwnO96o2pdInLA[-]server.ccl.net> X-Original-From: Uwe Huniar Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Mon, 25 Mar 2013 12:36:23 +0100 MIME-Version: 1.0 Sent to CCL by: Uwe Huniar [huniar|-|cosmologic.de] Hello, feel free to contact the Turbomole support team whenever you have questions or problems. Just send an email to turbomole(at)cosmologic.de > I cannot find the way of calculating IR intensity (epsilon) by > Turbomole. the IR intensity is printed to the file vibspectrum but can also be found in the output or in the visualization of the IR spectra using the graphical user interface. > epsilon = (Pi)*NA/(3*m_red*c^2)*(du/dq)^2 the dipole derivatives are those of the mass-weighted normal mode coordinates, you do not need the reduced mass here any more. > It is important for me whether I should it devide by 2.303 while > comparing with experiment or not. Until I do not know how (epsilon) > was calculated I don't know how to compare it to experimental data. Turbomole prints the napierian absorbance and not the decadic one. The conversion factor from dipole derivatives to absorption coefficient is not printed, but constant for the relation (du/dq)^2 [a.u.] / Intensity [km/mol]. This is a (historic but wild) mixture of atomic units and SI, though. Regards, Uwe From owner-chemistry@ccl.net Mon Mar 25 09:07:01 2013 From: "Emilio Xavier Esposito emilio.esposito(_)gmail.com" To: CCL Subject: CCL: COMP abstract submission for Indianapolis closes Tuesday, April 2, 2013 Message-Id: <-48465-130325073537-7658-2t+iDqin8OgH0ZX0HMBKAQ::server.ccl.net> X-Original-From: Emilio Xavier Esposito Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 25 Mar 2013 07:35:06 -0400 MIME-Version: 1.0 Sent to CCL by: Emilio Xavier Esposito [emilio.esposito a gmail.com] Hi The COMP Programming Board would like to remind you that abstract submissions for the COMP technical program at the Indianapolis ACS meeting closes at 11pm Central Time on Tuesday, April 2, 2013. Authors can submit their abstract via http://abstracts.acs.org . Information about COMP events at the Indianapolis ACS Meeting (September 8-12, 2013) can be found at the following links: *COMP Symposia at the Indianapolis ACS meeting* _Member Contributed Symposia_ http://web2011.acscomp.org/meetings/national-acs-program _Invited Symposia_ http://web2011.acscomp.org/meetings/national-acs-program/indianapolis-2013 *COMP Awards at the Indianapolis ACS meeting* _NVIDIA GPU Award_ http://web2011.acscomp.org/awards/nvidia-gpu-award _Emerging Technologies in Computational Chemistry_ http://web2011.acscomp.org/awards/symposium-on-emerging-computational-technologies *Graduate Student and Post Doc Image Contest* Images due by 5pm Eastern Time on Friday, April 12, 2013. http://web2011.acscomp.org/awards/brochureimagecontest *Submitting an abstract for the Indianapolis ACS meeting and Presenter Information* http://web2011.acscomp.org/meetings/presenter-information *Organizing a symposium within COMP at a 2014 (or 2015) ACS National Meeting* http://web2011.acscomp.org/meetings/organizer-information Thank you for your time The COMP Programming Board Emilio Xavier Esposito Michael Feig Maciej Haranczyk Eric V Patterson Yufeng Jane Tseng Scott A Wildman Follow us on Twitter! http://twitter.com/acsCOMPprog From owner-chemistry@ccl.net Mon Mar 25 10:32:01 2013 From: "Nuno Alexandre Guerreiro Bandeira nuno.bandeira]*[ist.utl.pt" To: CCL Subject: CCL:G: Bls: CCL:G: NBO - Bond Order Message-Id: <-48466-130325100034-18514-4GyjGPRYmQSs2J3RR2gdPQ()server.ccl.net> X-Original-From: Nuno Alexandre Guerreiro Bandeira Content-Type: multipart/alternative; boundary="=_0353bb87cf43d6e1c9a9cd9a961e0f5a" Date: Mon, 25 Mar 2013 14:00:22 +0000 MIME-Version: 1.0 Sent to CCL by: Nuno Alexandre Guerreiro Bandeira [nuno.bandeira..ist.utl.pt] --=_0353bb87cf43d6e1c9a9cd9a961e0f5a Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Dear Meilani, You must specify MULORB in addition to BNDIDX in the NBO input. Some people also choose to use the Wiberg bond order listed below, but technically since it's the square of a density matrix you will never get repulsive interactions. Within the Gaussian program suite alone, if you write iop(6/80=1) in the route card section the program will also calculate the Mayer bond orders for you. They should be exactly the same as in NBO. Em 2013-03-25 06:30, meilani wibowo piano_oz1989^-^yahoo.co.id escreveu: > Dear Tom Manz, > I had been calculated the NBO - Bond order using the keyword that you suggested. I have the problem. I can't identified the bond order from the Gaussian output file. Here's the output file: > > Wiberg bond index matrix in the NAO basis: > Atom 1 2 3 4 5 6 7 8 9 > ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ > 1. S 0.0000 0.8921 0.0030 0.0025 0.0067 1.1434 1.1494 0.0005 0.0008 > 2. C 0.8921 0.0000 0.8882 0.8840 1.0009 0.0593 0.0603 0.0023 0.0022 > 3. H 0.0030 0.8882 0.0000 0.0013 0.0030 0.0080 0.0007 0.0002 0.0071 > 4. H 0.0025 0.8840 0.0013 0.0000 0.0032 0.0007 0.0017 0.0073 0.0003 > 5. C 0.0067 1.0009 0.0030 0.0032 0.0000 0.0051 0.0089 0.8782 0.8677 > 6. O 1.1434 0.0593 0.0080 0.0007 0.0051 0.0000 0.1161 0.0002 0.0019 > 7. O 1.1494 0.0603 0.0007 0.0017 0.0089 0.1161 0.0000 0.0001 0.0004 > 8. H 0.0005 0.0023 0.0002 0.0073 0.8782 0.0002 0.0001 0.0000 0.0009 > 9. H 0.0008 0.0022 0.0071 0.0003 0.8677 0.0019 0.0004 0.0009 0.0000 > 10. C 0.0081 0.0107 0.0005 0.0006 1.0431 0.0016 0.0019 0.0041 0.0041 > 11. N 0.0018 0.0145 0.0002 0.0003 0.0301 0.0005 0.0014 0.0174 0.0172 > 12. F 0.0174 0.0015 0.0001 0.0002 0.0008 0.0051 0.0052 0.0008 0.0000 > 13. F 0.0168 0.0041 0.0001 0.0005 0.0002 0.0030 0.0032 0.0001 0.0000 > 14. B 0.7928 0.0172 0.0002 0.0071 0.0008 0.0765 0.0763 0.0006 0.0002 > > Wiberg bond index, Totals by atom: > Atom 1 > ---- ------ > 1. S 4.0355 > 2. C 3.8372 > 3. H 0.9126 > 4. H 0.9097 > 5. C 3.8488 > 6. O 1.4214 > 7. O 1.4255 > 8. H 0.9129 > 9. H 0.9028 > 10. C 3.9878 > 11. N 2.9963 > 12. F 0.8066 > 13. F 0.8183 > 14. B 2.4902 > > Atom-atom overlap-weighted NAO bond order: > Atom 1 2 3 4 5 6 7 8 9 > ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ > 1. S 0.0000 0.7514 0.0046 -0.0018 0.0064 0.9380 0.9407 -0.0014 -0.0038 > 2. C 0.7514 0.0000 0.7577 0.7521 0.8805 -0.0454 -0.0406 0.0083 0.0088 > 3. H 0.0046 0.7577 0.0000 0.0080 0.0058 0.0035 0.0008 -0.0017 0.0032 > 4. H -0.0018 0.7521 0.0080 0.0000 0.0087 0.0008 0.0004 0.0033 -0.0019 > 5. C 0.0064 0.8805 0.0058 0.0087 0.0000 -0.0076 0.0003 0.7421 0.7389 > 6. O 0.9380 -0.0454 0.0035 0.0008 -0.0076 0.0000 -0.0295 0.0002 0.0029 > 7. O 0.9407 -0.0406 0.0008 0.0004 0.0003 -0.0295 0.0000 0.0000 0.0000 > 8. H -0.0014 0.0083 -0.0017 0.0033 0.7421 0.0002 0.0000 0.0000 0.0051 > 9. H -0.0038 0.0088 0.0032 -0.0019 0.7389 0.0029 0.0000 0.0051 0.0000 > 10. C 0.0063 0.0123 -0.0052 -0.0054 0.9359 -0.0012 -0.0008 0.0057 0.0061 > 11. N -0.0007 -0.0007 0.0004 0.0004 -0.0061 0.0000 0.0000 0.0015 0.0015 > 12. F -0.0125 -0.0007 -0.0002 0.0000 -0.0038 -0.0001 0.0000 0.0000 0.0000 > 13. F -0.0155 -0.0005 -0.0001 0.0000 -0.0002 0.0037 0.0036 0.0001 0.0000 > 14. B 0.7219 -0.0098 0.0020 0.0007 0.0038 -0.0267 -0.0238 0.0019 0.0001 > > Atom-atom overlap-weighted NAO bond order, Totals by atom: > Atom 1 > ---- ------ > 1. S 3.3337 > 2. C 3.0733 > 3. H 0.7789 > 4. H 0.7653 > 5. C 3.3048 > 6. O 0.8387 > 7. O 0.8511 > 8. H 0.7649 > 9. H 0.7608 > 10. C 2.8482 > 11. N 1.8906 > 12. F 0.7088 > 13. F 0.7207 > 14. B 2.1532 > > MO bond order: > Atom 1 2 3 4 5 6 7 8 9 > ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ > 1. S 0.0000 -0.3279 -0.0599 0.0205 -0.0394 1.2500 0.2436 0.0026 -0.0084 > 2. C -0.3279 0.0000 0.1806 -0.7709 0.4446 0.3510 0.3754 0.0446 0.0374 > 3. H -0.0599 0.1806 0.0000 0.0319 0.0271 -0.0580 0.0127 -0.0089 0.0681 > 4. H 0.0205 -0.7709 0.0319 0.0000 -0.0045 0.0153 -0.0160 0.0698 -0.0125 > 5. C -0.0394 0.4446 0.0271 -0.0045 0.0000 0.0190 -0.0200 1.5704 0.7094 > 6. O 1.2500 0.3510 -0.0580 0.0153 0.0190 0.0000 0.1702 -0.0145 -0.0152 > 7. O 0.2436 0.3754 0.0127 -0.0160 -0.0200 0.1702 0.0000 -0.0098 -0.0206 > 8. H 0.0026 0.0446 -0.0089 0.0698 1.5704 -0.0145 -0.0098 0.0000 0.0464 > 9. H -0.0084 0.0374 0.0681 -0.0125 0.7094 -0.0152 -0.0206 0.0464 0.0000 > 10. C -0.0427 0.1353 -0.0208 -0.0324 -0.3956 0.0704 0.1137 0.0913 0.0401 > 11. N 0.0252 0.1849 0.0266 0.0149 0.0976 -0.0433 -0.0501 -0.0697 0.0703 > 12. F 0.4597 -0.0378 -0.0022 -0.0106 0.0145 -0.1574 -0.0836 -0.0036 -0.0009 > 13. F 0.2408 -0.0989 -0.0060 0.0269 0.0038 -0.0915 -0.0324 0.0122 0.0021 > 14. B -0.4692 -0.0299 -0.0115 -0.0058 -0.0105 0.1343 0.0146 -0.0001 -0.0053 > > MO atomic valencies: > Atom 1 > ---- ------ > 1. S 1.2951 > 2. C 0.4885 > 3. H 0.1796 > 4. H -0.6733 > 5. C 2.4164 > 6. O 1.6301 > 7. O 0.6978 > 8. H 1.7307 > 9. H 0.9111 > 10. C 1.2951 > 11. N 1.6250 > 12. F 0.9728 > 13. F -0.1667 > 14. B 0.3665 > So, which one I can use as the bond order that I want to use? > Thank you. > Sincerely yours, > Meilani Kurniawati Wibowo (容美蘭) > > ------------------------- > DARI: Thomas Manz thomasamanz]*[gmail.com > KEPADA: "Wibowo, Meilani Kurniawati " > DIKIRIM: Sabtu, 23 Maret 2013 0:28 > JUDUL: CCL:G: NBO - Bond Order > > Sent to CCL by: Thomas Manz [thomasamanz^^gmail.com] > Dear Meilani Kurniawati Wibowo, > > I recommend the spin-corrected Mayer bond order in the NAO basis, > which is accurate and reliable for molecular systems. > > The spin-corrected Mayer bond order is defined by Equation (11) of the > article I. Mayer, "On Bond Orders and Valences in the Ab Initio > Quantum Chemical Theory," Int. J. Quant. Chem. Vol. 29, (1986) pp. > 73-84. This equation is reproduced as Equations (44) and (46) of the > review article I. Mayer, "Bond Order and Valence Indices: A Personal > Account," J. Comput. Chem. Vol. 28 (2007) pp. 204-221. Mayer applied > his definition using the basis set (Mulliken analysis) to compute the > overlap matrix, but this leads to high basis set sensitivity. > > The problem of high basis set sensitivity in Mulliken analysis was > resolved by Natural Population Analysis which generates Natural Atomic > Orbitals (NAOs) as described in the article A.E. Reed, R.B. Weinstock, > and F. Weinhold, "Natural population analysis," J. Chem. Phys. Vol. 83 > (1985) pp. 735-746. > > The spin-corrected Mayer bond order in the NAO basis uses Natural > Population Analysis to compute the overlap matrices. It can be > computed as following: > > 1) add Pop=NBOread to the route line of the Gaussian input file > 2) add the following line to the bottom of file: > > $NBO BNDIDX RESONANCE $END > > (One blank line should occur before and after this line.) > > 3) After the jobs completes, search the Gaussian output file for the > line "Wiberg bond index matrix in the NAO basis:". Depending on the > type of job, this line may occur multiple times in the log file, so > you must be careful to identify the right ones. By default, Gaussian > performs population analysis on the first and last steps of a geometry > optimization. You want to use the entry for the last geometry step, > which will appear near the bottom of the output file. If the geometry > does not change during the calculation (e.g., single-point or > frequency calculation), then the population analysis will be performed > only once (unless you have requested a multi-part job). > > For spin unpolarized systems: The spin-corrected Mayer bond order in > the NAO basis equals the "Wiberg bond index in the NAO basis" so you > can just read the corresponding entry from the Gaussian output file. > (Do not multiply by two.) > > For spin polarized systems: The spin-corrected Mayer bond order in the > NAO basis = 2*W(alpha) + 2*W(beta), where W(alpha) is the Wiberg bond > index in the NAO basis for the alpha spin orbitals and W(beta) is the > Wiberg bond index in the NAO basis for the beta spin orbitals. > > For spin polarized systems NBO analysis is automatically performed three times: > > first for the total density matrix (ignore this part) > > then for the spin up (alpha) density matrix in the section following the lines > *************************************************** > ******* Alpha spin orbitals ******* > *************************************************** > W(alpha) is the entry under "Wiberg bond index matrix in the NAO basis:" > > and finally for the spin down (beta) density matrix in the section > following the lines > *************************************************** > ******* Beta spin orbitals ******* > *************************************************** > > W(beta) is the entry under "Wiberg bond index matrix in the NAO basis:" > > Example: The O2 molecule. Since the ground state of the O2 molecule is > a spin triplet, this is a spin polarized calculation. Below is an > excerpt of lines from the Gaussian output file: > > *************************************************** > ******* Alpha spin orbitals ******* > *************************************************** > > (deleted lines) > > Wiberg bond index matrix in the NAO basis: > > Atom 1 2 > ---- ------ ------ > 1. O 0.0000 0.2560 > 2. O 0.2560 0.0000 > > (more deleted lines) > > *************************************************** > ******* Beta spin orbitals ******* > *************************************************** > > (deleted lines) > > Wiberg bond index matrix in the NAO basis: > > Atom 1 2 > ---- ------ ------ > 1. O 0.0000 0.7505 > 2. O 0.7505 0.0000 > > (more delete lines) > > So, the effective bond order for the O2 molecule is: 2*0.2560 + > 2*0.7505 = 2.013. > (Note: The Wiberg bond index is symmetric, so you can look for either > the entry (1,2) or the entry (2,1) to get the terms for the bond > between atom 1 and atom 2.) > > In my experience, this is one of the most reliable ways to compute > effective bond orders of molecular systems. > > Sincerely, > > Tom Manz > > On Fri, Mar 22, 2013 at 2:13 AM, Meilani Kurniawati Wibowo > piano_oz1989() yahoo.co.id wrote: >> >> Sent to CCL by: "Meilani Kurniawati Wibowo" [piano_oz1989_+_yahoo.co.id] >> Dear all, >> >> How to determine the bond order from the Gaussian output file? What keyword I >> have to add to get the value of bond order? >> >> Thank you.> the strange characters on the top line to the |*| sign. You can also> > E-mail to subscribers: CHEMISTRY|*|ccl.net [1] or use:[2] > > E-mail to administrators: CHEMISTRY-REQUEST|*|ccl.net [3] or use[4][5][6][7][8][9][10][11] Links: ------ [1] mailto:CHEMISTRY|*|ccl.net [2][3] mailto:CHEMISTRY-REQUEST|*|ccl.net [4][5][6] http://www.ccl.net/ [7] http://www.ccl.net/jobs [8] http://server.ccl.net/chemistry/announcements/conferences/ [9] http://www.ccl.net/chemistry/searchccl/index.shtml [10][11] http://www.ccl.net/chemistry/aboutccl/instructions/ --=_0353bb87cf43d6e1c9a9cd9a961e0f5a Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=UTF-8

Dear Meilani,

 

You must specify MULORB in addition to BNDIDX in the NBO input. Some peo= ple also choose to use the Wiberg bond order listed below, but technically = since it's the square of a density matrix you will never get repulsive inte= ractions.

Within the Gaussian program suite alone, if you write iop(6/80=3D1) in t= he route card section the program will also calculate the Mayer bond orders= for you. They should be exactly the same as in NBO.

 

Em 2013-03-25 06:30, meilani wibowo piano_oz1989^-^yahoo.co.id escreveu:=

I had been calculated the NBO - Bond order using the keyword that= you suggested. I have the problem. I can't identified the bond order from = the Gaussian output file. Here's the output file:
Wiberg bond index matrix in the NAO basis:       &= nbsp;                    =        
     Atom    1       2 &n= bsp;     3       4       5   &= nbsp;   6       7       8     =   9
     ---- ------  ------  ------  -= -----  ------  ------  ------  ------  ------
   1.  S  0.0000  0.8921  0.0030 &n= bsp;0.0025  0.0067  1.1434  1.1494  0.0005  0.0008=
   2.  C  0.8921  0.0000  0.8882 &n= bsp;0.8840  1.0009  0.0593  0.0603  0.0023  0.0022=
   3.  H  0.0030  0.8882  0.0000 &n= bsp;0.0013  0.0030  0.0080  0.0007  0.0002  0.0071=
   4.  H  0.0025  0.8840  0.0013 &n= bsp;0.0000  0.0032  0.0007  0.0017  0.0073  0.0003=
   5.  C  0.0067  1.0009  0.0030 &n= bsp;0.0032  0.0000  0.0051  0.0089  0.8782  0.8677=
   6.  O  1.1434  0.0593  0.0080 &n= bsp;0.0007  0.0051  0.0000  0.1161  0.0002  0.0019=
   7.  O  1.1494  0.0603  0.0007 &n= bsp;0.0017  0.0089  0.1161  0.0000  0.0001  0.0004=
   8.  H  0.0005  0.0023  0.0002 &n= bsp;0.0073  0.8782  0.0002  0.0001  0.0000  0.0009=
   9.  H  0.0008  0.0022  0.0071 &n= bsp;0.0003  0.8677  0.0019  0.0004  0.0009  0.0000=
  10.  C  0.0081  0.0107  0.0005  0= =2E0006  1.0431  0.0016  0.0019  0.0041  0.0041
  11.  N  0.0018  0.0145  0.0002  0= =2E0003  0.0301  0.0005  0.0014  0.0174  0.0172
  12.  F  0.0174  0.0015  0.0001  0= =2E0002  0.0008  0.0051  0.0052  0.0008  0.0000
  13.  F  0.0168  0.0041  0.0001  0= =2E0005  0.0002  0.0030  0.0032  0.0001  0.0000
  14.  B  0.7928  0.0172  0.0002  0= =2E0071  0.0008  0.0765  0.0763  0.0006  0.0002
Wiberg bond index, To= tals by atom:                  = ;                     &nb= sp;    
     A= tom    1
     -= --- ------
   1.  = ;S  4.0355
   2.  C  3.8372
   3.  = ;H  0.9126
   4.  = ;H  0.9097
   5.  = ;C  3.8488
   6.  = ;O  1.4214
   7.  = ;O  1.4255
   8.  = ;H  0.9129
   9.  = ;H  0.9028
  10.  C &n= bsp;3.9878
  11.  N &n= bsp;2.9963
  12.  F &n= bsp;0.8066
  13.  F &n= bsp;0.8183
  14.  B &n= bsp;2.4902
Atom-atom overlap-wei= ghted NAO bond order:               &nbs= p;                    
     A= tom    1       2       3   &nb= sp;   4       5       6     &n= bsp; 7       8       9
     -= --- ------  ------  ------  ------  ------  ------=  ------  ------  ------
   1.  = ;S  0.0000  0.7514  0.0046 -0.0018  0.0064  0.9380=  0.9407 -0.0014 -0.0038
   2.  = ;C  0.7514  0.0000  0.7577  0.7521  0.8805 -0.0454= -0.0406  0.0083  0.0088
   3.  = ;H  0.0046  0.7577  0.0000  0.0080  0.0058  0= =2E0035  0.0008 -0.0017  0.0032
   4.  = ;H -0.0018  0.7521  0.0080  0.0000  0.0087  0.0008=  0.0004  0.0033 -0.0019
   5.  = ;C  0.0064  0.8805  0.0058  0.0087  0.0000 -0.0076=  0.0003  0.7421  0.7389
   6.  O  0.9380 -0.0454  0.0035  0= =2E0008 -0.0076  0.0000 -0.0295  0.0002  0.0029
   7.  = ;O  0.9407 -0.0406  0.0008  0.0004  0.0003 -0.0295 &nbs= p;0.0000  0.0000  0.0000
   8.  = ;H -0.0014  0.0083 -0.0017  0.0033  0.7421  0.0002 &nbs= p;0.0000  0.0000  0.0051
   9.  = ;H -0.0038  0.0088  0.0032 -0.0019  0.7389  0.0029 &nbs= p;0.0000  0.0051  0.0000
  10.  C &n= bsp;0.0063  0.0123 -0.0052 -0.0054  0.9359 -0.0012 -0.0008  = 0.0057  0.0061
  11.  N -0= =2E0007 -0.0007  0.0004  0.0004 -0.0061  0.0000  0.0000=  0.0015  0.0015
  12.  F -0= =2E0125 -0.0007 -0.0002  0.0000 -0.0038 -0.0001  0.0000  0= =2E0000  0.0000
  13.  F -0= =2E0155 -0.0005 -0.0001  0.0000 -0.0002  0.0037  0.0036 &nbs= p;0.0001  0.0000
  14.  B &n= bsp;0.7219 -0.0098  0.0020  0.0007  0.0038 -0.0267 -0.0238 &= nbsp;0.0019  0.0001
Atom-atom overlap-wei= ghted NAO bond order, Totals by atom:           &n= bsp;        
     Atom    1
     -= --- ------
   1.  = ;S  3.3337
   2.  = ;C  3.0733
   3.  = ;H  0.7789
   4.  = ;H  0.7653
   5.  = ;C  3.3048
   6.  = ;O  0.8387
   7.  = ;O  0.8511
   8.  = ;H  0.7649
   9.  = ;H  0.7608
  10.  C  2.8482
  11.  N &n= bsp;1.8906
  12.  F &n= bsp;0.7088
  13.  F &n= bsp;0.7207
  14.  B &n= bsp;2.1532
MO bond order:  =                     &nbs= p;                     &n= bsp;                  
     A= tom    1       2       3   &nb= sp;   4       5       6     &n= bsp; 7       8       9
     -= --- ------  ------  ------  ------  ------  ------=  ------  ------  ------
   1.  = ;S  0.0000 -0.3279 -0.0599  0.0205 -0.0394  1.2500  0= =2E2436  0.0026 -0.0084
   2.  = ;C -0.3279  0.0000  0.1806 -0.7709  0.4446  0.3510 &nbs= p;0.3754  0.0446  0.0374
   3.  = ;H -0.0599  0.1806  0.0000  0.0319  0.0271 -0.0580 &nbs= p;0.0127 -0.0089  0.0681
   4.  = ;H  0.0205 -0.7709  0.0319  0.0000 -0.0045  0.0153 -0= =2E0160  0.0698 -0.0125
   5.  = ;C -0.0394  0.4446  0.0271 -0.0045  0.0000  0.0190 -0= =2E0200  1.5704  0.7094
   6.  = ;O  1.2500  0.3510 -0.0580  0.0153  0.0190  0.0000=  0.1702 -0.0145 -0.0152
   7.  = ;O  0.2436  0.3754  0.0127 -0.0160 -0.0200  0.1702 &nbs= p;0.0000 -0.0098 -0.0206
   8.  = ;H  0.0026  0.0446 -0.0089  0.0698  1.5704 -0.0145 -0= =2E0098  0.0000  0.0464
   9.  = ;H -0.0084  0.0374  0.0681 -0.0125  0.7094 -0.0152 -0.0206 &= nbsp;0.0464  0.0000
  10.  C -0= =2E0427  0.1353 -0.0208 -0.0324 -0.3956  0.0704  0.1137 &nbs= p;0.0913  0.0401
  11.  N &n= bsp;0.0252  0.1849  0.0266  0.0149  0.0976 -0.0433 -0= =2E0501 -0.0697  0.0703
  12.  F &n= bsp;0.4597 -0.0378 -0.0022 -0.0106  0.0145 -0.1574 -0.0836 -0.0036 -0= =2E0009
  13.  F &n= bsp;0.2408 -0.0989 -0.0060  0.0269  0.0038 -0.0915 -0.0324  = 0.0122  0.0021
  14.  B -0= =2E4692 -0.0299 -0.0115 -0.0058 -0.0105  0.1343  0.0146 -0.0001 -= 0.0053
MO atomic valencies:               =                      = ;                     &nb= sp;
     Atom    1
     ---- ------
   1.  S  1.2951
   2.  C  0.4885
   3.  H  0.1796
   4.  H -0.6733
   5.  C  2.4164
   6.  O  1.6301
   7.  O  0.6978
   8.  H  1.7307
   9.  H  0.9111
  10.  C  1.2951
  11.  N  1.6250
  12.  F  0.9728
  13.  F -0.1667
  14.  B  0.3665
So, which one I can u= se as the bond order that I want to use?
Thank you. 
Dari: Thomas Manz thomasamanz]*[gmail.com
Kepada: "Wibowo, Meilani Kurniawati "
= Dikirim: Sabtu, = 23 Maret 2013 0:28
Judul: CCL:G: NBO - Bond Order


Sent to CCL by: Thomas Manz [thomasamanz^^gmail.com]
Dear = Meilani Kurniawati Wibowo,

I recommend the spin-corrected Mayer = bond order in the NAO basis,
which is accurate and reliable for molecu= lar systems.

The spin-corrected Mayer bond order is defined by E= quation (11) of the
article I. Mayer, "On Bond Orders and Valences in = the Ab Initio
Quantum Chemical Theory," Int. J. Quant. Chem. Vol. 29, = (1986) pp.
73-84. This equation is reproduced as Equations (44) and (4= 6) of the
review article I. Mayer, "Bond Order and Valence Indices: A = Personal
Account," J. Comput. Chem. Vol. 28 (2007) pp. 204-221. Mayer = applied
his definition using the basis set (Mulliken analysis) to comp= ute the
overlap matrix, but this leads to high basis set sensitivity= =2E

The problem of high basis set sensitivity in Mulliken analys= is was
resolved by Natural Population Analysis which generates Natural= Atomic
Orbitals (NAOs) as described in the article A.E. Reed, R.B. We= instock,
and F. Weinhold, "Natural population analysis," J. Chem. Phys= =2E Vol. 83
(1985) pp. 735-746.

The spin-corrected Mayer bo= nd order in the NAO basis uses Natural
Population Analysis to compute = the overlap matrices. It can be
computed as following:

1) a= dd Pop=3DNBOread to the route line of the Gaussian input file
2) add t= he following line to the bottom of file:

$NBO BNDIDX RESONANCE $= END

(One blank line should occur before and after this line.)
3) After the jobs completes, search the Gaussian output file for t= he
line "Wiberg bond index matrix in the NAO basis:". Depending on the=
type of job, this line may occur multiple times in the log file, soyou must be careful to identify the right ones. By default, Gaussianperforms population analysis on the first and last steps of a geometryoptimization. You want to use the entry for the last geometry step,
which will appear near the bottom of the output file. If the geometry
does not change during the calculation (e.g., single-point or
freque= ncy calculation), then the population analysis will be performed
only = once (unless you have requested a multi-part job).

For spin unpo= larized systems: The spin-corrected Mayer bond order in
the NAO basis = equals the "Wiberg bond index in the NAO basis" so you
can just read t= he corresponding entry from the Gaussian output file.
(Do not multiply= by two.)

For spin polarized systems: The spin-corrected Mayer b= ond order in the
NAO basis =3D 2*W(alpha) + 2*W(beta), where W(alpha) = is the Wiberg bond
index in the NAO basis for the alpha spin orbitals = and W(beta) is the
Wiberg bond index in the NAO basis for the beta spi= n orbitals.

For spin polarized systems NBO analysis is automatic= ally performed three times:

first for the total density matrix (= ignore this part)


then for the spin up (alpha) density mat= rix in the section following the lines
*******************************= ********************
*******        Alpha spin or= bitals        *******
***************************= ************************
W(alpha) is the entry under "Wiberg bond inde= x matrix in the NAO basis:"


and finally for the spin down= (beta) density matrix in the section
following the lines
******= *********************************************
*******    &n= bsp;   Beta  spin orbitals        *******
***************************************************

W(beta) i= s the entry under "Wiberg bond index matrix in the NAO basis:"

<= br />Example: The O2 molecule. Since the ground state of the O2 molecule is=
a spin triplet, this is a spin polarized calculation. Below is an
excerpt of lines from the Gaussian output file:


*******= ********************************************
*******    &nb= sp;   Alpha spin orbitals        *******
***= ************************************************

(deleted lines)=

Wiberg bond index matrix in the NAO basis:

  &= nbsp; Atom    1      2
    ---- ---= ---  ------
  1.  O  0.0000  0.2560
&nbs= p; 2.  O  0.2560  0.0000


(more deleted line= s)


*************************************************** *******        Beta  spin orbitals   = ;     *******
*********************************************= ******

(deleted lines)


Wiberg bond index matri= x in the NAO basis:

    Atom    1  &nbs= p;   2
    ---- ------  ------
  1. = ; O  0.0000  0.7505
  2.  O  0.7505  0= =2E0000

(more delete lines)

So, the effective bond or= der for the O2 molecule is: 2*0.2560 +
2*0.7505 =3D 2.013.
(Note:= The Wiberg bond index is symmetric, so you can look for either
the en= try (1,2) or the entry (2,1) to get the terms for the bond
between ato= m 1 and atom 2.)

In my experience, this is one of the most relia= ble ways to compute
effective bond orders of molecular systems.
<= br />Sincerely,

Tom Manz

On Fri, Mar 22, 2013 at 2:13= AM, Meilani Kurniawati Wibowo
piano_oz1989() yahoo.co.id wrote:
= >
> Sent to CCL by: "Meilani Kurniawati Wibowo" [piano_oz1989_+_= yahoo.co.id]
> Dear all,
>
> How to determine the b= ond order from the Gaussian output file? What keyword I
> have to a= dd to get the value of bond order?
>
> Thank you.>
= >



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--=_0353bb87cf43d6e1c9a9cd9a961e0f5a-- From owner-chemistry@ccl.net Mon Mar 25 12:12:00 2013 From: "Alex Allardyce aallardyce++chemaxon.com" To: CCL Subject: CCL: Call for Papers - US User Group Meeting (UGM) September 24-25th Message-Id: <-48467-130325105341-29530-mN1jBFwbHcoqr9tDQ0xO2w:_:server.ccl.net> X-Original-From: Alex Allardyce Content-Type: multipart/alternative; boundary="----=_Part_25379_147853902.1364223209611" Date: Mon, 25 Mar 2013 15:53:29 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: Alex Allardyce [aallardyce,,chemaxon.com] ------=_Part_25379_147853902.1364223209611 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Excuse cross postings=20 We are calling for papers for ChemAxon's 2013 US UGM, to be held on Tuesday= and Wednesday, September 24-25 at the Catamaran Resort and Spa ( www.catam= aranresort.com/) , on Mission Bay, San Diego, CA.=20 The meeting will feature presentations from ChemAxon users, lightning prese= ntations/exhibition from ChemAxon Partners and the latest updates on produc= t developments, as well as discussion shaping future product development.= =20 As we are celebrating 15 years of development and support we are especially= interested in retrospective presentations showing the evolution of your pr= ocesses and use of ChemAxon over the years.=20 Oral abstract submission deadline is May 15th, 2013 and for poster abstract= s, September 1st. To find out more visit the meeting page and to submit an = abstract please register .=20 To review the archives of previous meetings, including original presentatio= ns (slides and video), and meeting reports from Yvonne Martin and Wendy War= r visit the UGM archive .=20 BR=20 Alex=20 Alex Allardyce=20 Marketing Dir.=20 ChemAxon Ltd=20 Z=C3=A1hony u. 7. Building HX, Budapest, 1031 Hungary=20 http://www.chemaxon.com=20 Tel: + 361 453 0435=20 Fax: + 361 4532659=20 mailto:aa:_:chemaxon.com=20 ------=_Part_25379_147853902.1364223209611 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable <= div style=3D'font-family: arial,helvetica,sans-serif; font-size: 12pt; colo= r: #000000'>

Excuse cross postings
= We are calling for = papers for ChemAxon's 2013 US UGM, to be held on Tuesday and Wednesday, Sep= tember 24-25 at the Catamaran Resort and Spa (www.catamaranresort.com/), on Mission Bay, San Diego, = CA.


The meeting will feature present= ations from ChemAxon users, lightning presentations/exhibition from ChemAxo= n Partners and the latest updates on product developments, as well as = discussion shaping future product development. 


As we are c= elebrating 15 years of development and support we are especially interested= in retrospective presentations showing the evolution of your processes and= use of ChemAxon over the years.

Oral abstract submission deadl= ine is May 15th, 2013 and for poster abstracts, September 1st. To find out = more visit the meeting page and to submit an abstract pl= ease register.

=

To review the archives of = previous meetings, including original presentations (slides and video), and= meeting reports from Yvonne Martin and Wendy Warr visit the UGM archive.


BR

Alex


Alex Allardyce
Marketing Dir.
ChemAxon Ltd
Z=C3=A1hony u. 7. = Building HX, Budapest, 1031 Hungary
http://www.chemaxon.com
Tel: +361 453 0435
Fax: +361 4532659
mailto:aa:_:chemaxon.com
------=_Part_25379_147853902.1364223209611-- From owner-chemistry@ccl.net Mon Mar 25 17:19:00 2013 From: "Amarendra Nath Maity anmaity{}gmail.com" To: CCL Subject: CCL:G: error # 2070 in Gaussian optimization Message-Id: <-48468-130325154535-8206-JSfeA78kOgd9k7u4iZ8KCA(!)server.ccl.net> X-Original-From: "Amarendra Nath Maity" Date: Mon, 25 Mar 2013 15:45:22 -0400 Sent to CCL by: "Amarendra Nath Maity" [anmaity]=[gmail.com] When trying to optimize I am getting the error message - Error # 2070 link ended abnormally. Please advise me how to get rid of this? I am copying the Input file followed by .log file below. I am new in the field of computational chemistry. Thanks in advance. Amarendra Nath Maity email: anmaity]^[gmail.com National Dong Hwa university Hualien, Taiwan %Mem=136MW %rwf=a,245mw,b,245mw,c,245mw,d,245mw,e,245mw,f,245mw,g,245mw,h,245mw %NoSave %chk=D:/Results/Computation/deAzaPL/C0lysine/deazaPLlys.chk %nproc=4 # opt=(calcfc,maxcyc=266) rb3lyp/6-31g(d,p) geom=connectivity pop=regular scf=(maxcyc=6666,tight) maxdisk=1960mw deazaPLLys from PL-Lysine 0 1 N C 1 B1 H 2 B2 1 A1 C 2 B3 1 A2 3 D1 C 4 B4 2 A3 1 D2 C 5 B5 4 A4 2 D3 C 6 B6 5 A5 4 D4 C 7 B7 6 A6 5 D5 H 8 B8 7 A7 6 D6 H 7 B9 6 A8 5 D7 H 6 B10 5 A9 4 D8 O 5 B11 4 A10 2 D9 H 12 B12 5 A11 4 D10 C 1 B13 2 A12 4 D11 C 14 B14 1 A13 2 D12 H 14 B15 1 A14 2 D13 H 14 B16 1 A15 2 D14 C 15 B17 14 A16 1 D15 H 15 B18 14 A17 1 D16 H 15 B19 14 A18 1 D17 C 18 B20 15 A19 14 D18 H 18 B21 15 A20 14 D19 H 18 B22 15 A21 14 D20 C 21 B23 18 A22 15 D21 H 21 B24 18 A23 15 D22 H 21 B25 18 A24 15 D23 N 24 B26 21 A25 18 D24 H 24 B27 21 A26 18 D25 C 24 B28 21 A27 18 D26 H 29 B29 24 A28 21 D27 H 27 B30 24 A29 21 D28 H 27 B31 24 A30 21 D29 O 29 B32 24 A31 21 D30 O 29 B33 24 A32 21 D31 C 6 B34 5 A33 4 D32 H 35 B35 6 A34 5 D33 B1 1.28299143 B2 1.10030227 B3 1.45902562 B4 1.41532697 B5 1.40883737 B6 2.29596360 B7 1.38727062 B8 1.08711155 B9 1.08703552 B10 1.08794460 B11 1.33907490 B12 0.99719084 B13 1.45407530 B14 1.53461098 B15 1.09788638 B16 1.10243658 B17 1.53301542 B18 1.09707920 B19 1.09819756 B20 1.53489564 B21 1.09984251 B22 1.09318358 B23 1.53991689 B24 1.09851434 B25 1.09874576 B26 1.47777641 B27 1.09871203 B28 1.54895310 B29 1.85419042 B30 1.01836995 B31 1.01546781 B32 1.33943897 B33 1.21019037 B34 1.32924376 B35 1.07000000 A1 121.39121332 A2 121.84132072 A3 121.08257146 A4 117.91469106 A5 92.61702574 A6 92.15536153 A7 120.50522199 A8 147.04026532 A9 118.43787040 A10 122.86673928 A11 106.79572856 A12 119.53773925 A13 111.11855844 A14 107.85414510 A15 111.28847950 A16 112.33152129 A17 108.57065417 A18 108.89997347 A19 112.34955577 A20 109.41959880 A21 110.41133382 A22 115.10619379 A23 109.59668314 A24 109.11553181 A25 114.52314135 A26 108.75568340 A27 113.18250417 A28 82.36813175 A29 110.30798459 A30 111.26369040 A31 113.33408670 A32 123.83762612 A33 123.69612392 A34 120.86932624 D1 -179.85946646 D2 -0.15453293 D3 -179.99312771 D4 0.00000000 D5 -0.00884161 D6 -179.94882208 D7 -179.95859808 D8 -179.98383723 D9 -0.03564574 D10 0.24440831 D11 179.59695588 D12 -122.11289692 D13 118.59419887 D14 1.15133314 D15 -177.47796203 D16 -55.56534449 D17 59.98698260 D18 178.63232810 D19 -60.13358907 D20 56.98392152 D21 177.04402774 D22 -59.86124677 D23 56.44646915 D24 -165.27372109 D25 -46.03427224 D26 70.45413060 D27 143.61186433 D28 -36.62292592 D29 81.91187665 D30 145.90551584 D31 -35.74533650 D32 0.01917051 D33 179.96358864 1 2 2.0 14 1.0 2 3 1.0 4 1.0 3 4 5 1.5 8 1.5 5 6 1.5 12 1.5 6 11 1.0 35 1.5 7 8 1.5 10 1.0 35 1.5 8 9 1.0 9 10 11 12 13 1.0 13 14 15 1.0 16 1.0 17 1.0 15 18 1.0 19 1.0 20 1.0 16 17 18 21 1.0 22 1.0 23 1.0 19 20 21 24 1.0 25 1.0 26 1.0 22 23 24 27 1.0 28 1.0 29 1.0 25 26 27 30 1.0 31 1.0 32 1.0 28 29 33 2.0 34 1.0 30 31 32 33 34 35 36 1.0 36 .log file Entering Link 1 = C:\G03W\l1.exe PID= 5532. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevD.01 13-Oct-2005 26-Mar-2013 ****************************************** %Mem=136MW %rwf=a,245mw,b,245mw,c,245mw,d,245mw,e,245mw,f,245mw,g,245mw,h,245mw %NoSave %chk=D:/Results/Computation/deAzaPL/C0lysine/deazaPLlys.chk %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # opt=(calcfc,maxcyc=266) rb3lyp/6-31g(d,p) geom=connectivity pop=regu lar scf=(maxcyc=6666,tight) maxdisk=1960mw ---------------------------------------------------------------------- 1/6=266,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,7=6666,32=2,38=5/2; 8/6=4,10=90,11=11,27=2055208960/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/6=266,10=4,14=-1,18=20/3(3); 2/9=110/2; 6/19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,7=6666,32=2,38=5/2; 7//1,2,3,16; 1/6=266,14=-1,18=20/3(-5); 2/9=110/2; 6/19=2,28=1/1; 99/9=1/99; ------------------------- deazaPLLys from PL-Lysine ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 1 B1 H 2 B2 1 A1 C 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 C 5 B5 4 A4 2 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 O 5 B11 4 A10 2 D9 0 H 12 B12 5 A11 4 D10 0 C 1 B13 2 A12 4 D11 0 C 14 B14 1 A13 2 D12 0 H 14 B15 1 A14 2 D13 0 H 14 B16 1 A15 2 D14 0 C 15 B17 14 A16 1 D15 0 H 15 B18 14 A17 1 D16 0 H 15 B19 14 A18 1 D17 0 C 18 B20 15 A19 14 D18 0 H 18 B21 15 A20 14 D19 0 H 18 B22 15 A21 14 D20 0 C 21 B23 18 A22 15 D21 0 H 21 B24 18 A23 15 D22 0 H 21 B25 18 A24 15 D23 0 N 24 B26 21 A25 18 D24 0 H 24 B27 21 A26 18 D25 0 C 24 B28 21 A27 18 D26 0 H 29 B29 24 A28 21 D27 0 H 27 B30 24 A29 21 D28 0 H 27 B31 24 A30 21 D29 0 O 29 B32 24 A31 21 D30 0 O 29 B33 24 A32 21 D31 0 C 6 B34 5 A33 4 D32 0 H 35 B35 6 A34 5 D33 0 Variables: B1 1.28299 B2 1.1003 B3 1.45903 B4 1.41533 B5 1.40884 B6 2.29596 B7 1.38727 B8 1.08711 B9 1.08704 B10 1.08794 B11 1.33907 B12 0.99719 B13 1.45408 B14 1.53461 B15 1.09789 B16 1.10244 B17 1.53302 B18 1.09708 B19 1.0982 B20 1.5349 B21 1.09984 B22 1.09318 B23 1.53992 B24 1.09851 B25 1.09875 B26 1.47778 B27 1.09871 B28 1.54895 B29 1.85419 B30 1.01837 B31 1.01547 B32 1.33944 B33 1.21019 B34 1.32924 B35 1.07 A1 121.39121 A2 121.84132 A3 121.08257 A4 117.91469 A5 92.61703 A6 92.15536 A7 120.50522 A8 147.04027 A9 118.43787 A10 122.86674 A11 106.79573 A12 119.53774 A13 111.11856 A14 107.85415 A15 111.28848 A16 112.33152 A17 108.57065 A18 108.89997 A19 112.34956 A20 109.4196 A21 110.41133 A22 115.10619 A23 109.59668 A24 109.11553 A25 114.52314 A26 108.75568 A27 113.1825 A28 82.36813 A29 110.30798 A30 111.26369 A31 113.33409 A32 123.83763 A33 123.69612 A34 120.86933 D1 -179.85947 D2 -0.15453 D3 -179.99313 D4 0. D5 -0.00884 D6 -179.94882 D7 -179.9586 D8 -179.98384 D9 -0.03565 D10 0.24441 D11 179.59696 D12 -122.1129 D13 118.5942 D14 1.15133 D15 -177.47796 D16 -55.56534 D17 59.98698 D18 178.63233 D19 -60.13359 D20 56.98392 D21 177.04403 D22 -59.86125 D23 56.44647 D24 -165.27372 D25 -46.03427 D26 70.45413 D27 143.61186 D28 -36.62293 D29 81.91188 D30 145.90552 D31 -35.74534 D32 0.01917 D33 179.96359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- ---------------------- ---- ! Name Definition Value Derivative Info. ! ---------------------------------------------------------------------------- ---- ! R1 R(1,2) 1.283 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.7413 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.4541 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.1003 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.459 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.4153 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.4042 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4088 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.3391 calculate D2E/DX2 analytically ! ! R10 R(6,11) 1.0879 calculate D2E/DX2 analytically ! ! R11 R(6,35) 1.3292 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3873 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.087 calculate D2E/DX2 analytically ! ! R14 R(7,35) 1.3456 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0871 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9972 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.5346 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0979 calculate D2E/DX2 analytically ! ! R19 R(14,17) 1.1024 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.533 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.0971 calculate D2E/DX2 analytically ! ! R22 R(15,20) 1.0982 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5349 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.0998 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0932 calculate D2E/DX2 analytically ! ! R26 R(21,24) 1.5399 calculate D2E/DX2 analytically ! ! R27 R(21,25) 1.0985 calculate D2E/DX2 analytically ! ! R28 R(21,26) 1.0987 calculate D2E/DX2 analytically ! ! R29 R(24,27) 1.4778 calculate D2E/DX2 analytically ! ! R30 R(24,28) 1.0987 calculate D2E/DX2 analytically ! ! R31 R(24,29) 1.549 calculate D2E/DX2 analytically ! ! R32 R(27,30) 1.8627 calculate D2E/DX2 analytically ! ! R33 R(27,31) 1.0184 calculate D2E/DX2 analytically ! ! R34 R(27,32) 1.0155 calculate D2E/DX2 analytically ! ! R35 R(29,33) 1.3394 calculate D2E/DX2 analytically ! ! R36 R(29,34) 1.2102 calculate D2E/DX2 analytically ! ! R37 R(30,33) 0.9882 calculate D2E/DX2 analytically ! ! R38 R(35,36) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 119.5377 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 121.3912 calculate D2E/DX2 analytically ! ! A3 A(1,2,4) 121.8413 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 116.7673 calculate D2E/DX2 analytically ! ! A5 A(2,4,5) 121.0826 calculate D2E/DX2 analytically ! ! A6 A(2,4,8) 121.2548 calculate D2E/DX2 analytically ! ! A7 A(5,4,8) 117.6627 calculate D2E/DX2 analytically ! ! A8 A(4,5,6) 117.9147 calculate D2E/DX2 analytically ! ! A9 A(4,5,12) 122.8667 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 119.2186 calculate D2E/DX2 analytically ! ! A11 A(5,6,11) 118.4379 calculate D2E/DX2 analytically ! ! A12 A(5,6,35) 123.6961 calculate D2E/DX2 analytically ! ! A13 A(11,6,35) 117.866 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 120.8044 calculate D2E/DX2 analytically ! ! A15 A(8,7,35) 122.8149 calculate D2E/DX2 analytically ! ! A16 A(10,7,35) 116.3807 calculate D2E/DX2 analytically ! ! A17 A(4,8,7) 119.6503 calculate D2E/DX2 analytically ! ! A18 A(4,8,9) 119.8445 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 120.5052 calculate D2E/DX2 analytically ! ! A20 A(5,12,13) 106.7957 calculate D2E/DX2 analytically ! ! A21 A(1,14,15) 111.1186 calculate D2E/DX2 analytically ! ! A22 A(1,14,16) 107.8541 calculate D2E/DX2 analytically ! ! A23 A(1,14,17) 111.2885 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 108.903 calculate D2E/DX2 analytically ! ! A25 A(15,14,17) 110.239 calculate D2E/DX2 analytically ! ! A26 A(16,14,17) 107.3028 calculate D2E/DX2 analytically ! ! A27 A(14,15,18) 112.3315 calculate D2E/DX2 analytically ! ! A28 A(14,15,19) 108.5707 calculate D2E/DX2 analytically ! ! A29 A(14,15,20) 108.9 calculate D2E/DX2 analytically ! ! A30 A(18,15,19) 110.0298 calculate D2E/DX2 analytically ! ! A31 A(18,15,20) 110.3394 calculate D2E/DX2 analytically ! ! A32 A(19,15,20) 106.4795 calculate D2E/DX2 analytically ! ! A33 A(15,18,21) 112.3496 calculate D2E/DX2 analytically ! ! A34 A(15,18,22) 109.4196 calculate D2E/DX2 analytically ! ! A35 A(15,18,23) 110.4113 calculate D2E/DX2 analytically ! ! A36 A(21,18,22) 109.0183 calculate D2E/DX2 analytically ! ! A37 A(21,18,23) 108.7962 calculate D2E/DX2 analytically ! ! A38 A(22,18,23) 106.6747 calculate D2E/DX2 analytically ! ! A39 A(18,21,24) 115.1062 calculate D2E/DX2 analytically ! ! A40 A(18,21,25) 109.5967 calculate D2E/DX2 analytically ! ! A41 A(18,21,26) 109.1155 calculate D2E/DX2 analytically ! ! A42 A(24,21,25) 108.8742 calculate D2E/DX2 analytically ! ! A43 A(24,21,26) 107.2508 calculate D2E/DX2 analytically ! ! A44 A(25,21,26) 106.5388 calculate D2E/DX2 analytically ! ! A45 A(21,24,27) 114.5231 calculate D2E/DX2 analytically ! ! A46 A(21,24,28) 108.7557 calculate D2E/DX2 analytically ! ! A47 A(21,24,29) 113.1825 calculate D2E/DX2 analytically ! ! A48 A(27,24,28) 106.699 calculate D2E/DX2 analytically ! ! A49 A(27,24,29) 107.9126 calculate D2E/DX2 analytically ! ! A50 A(28,24,29) 105.1684 calculate D2E/DX2 analytically ! ! A51 A(24,27,30) 83.9628 calculate D2E/DX2 analytically ! ! A52 A(24,27,31) 110.308 calculate D2E/DX2 analytically ! ! A53 A(24,27,32) 111.2637 calculate D2E/DX2 analytically ! ! A54 A(30,27,31) 107.1529 calculate D2E/DX2 analytically ! ! A55 A(30,27,32) 134.2488 calculate D2E/DX2 analytically ! ! A56 A(31,27,32) 106.9557 calculate D2E/DX2 analytically ! ! A57 A(24,29,33) 113.3341 calculate D2E/DX2 analytically ! ! A58 A(24,29,34) 123.8376 calculate D2E/DX2 analytically ! ! A59 A(33,29,34) 122.8067 calculate D2E/DX2 analytically ! ! A60 A(27,30,33) 126.259 calculate D2E/DX2 analytically ! ! A61 A(29,33,30) 104.6019 calculate D2E/DX2 analytically ! ! A62 A(6,35,7) 118.2613 calculate D2E/DX2 analytically ! ! A63 A(6,35,36) 120.8693 calculate D2E/DX2 analytically ! ! A64 A(7,35,36) 120.8693 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) -0.5436 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,4) 179.597 calculate D2E/DX2 analytically ! ! D3 D(2,1,14,15) -122.1129 calculate D2E/DX2 analytically ! ! D4 D(2,1,14,16) 118.5942 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,17) 1.1513 calculate D2E/DX2 analytically ! ! D6 D(1,2,4,5) -0.1545 calculate D2E/DX2 analytically ! ! D7 D(1,2,4,8) 179.8424 calculate D2E/DX2 analytically ! ! D8 D(3,2,4,5) 179.9798 calculate D2E/DX2 analytically ! ! D9 D(3,2,4,8) -0.0233 calculate D2E/DX2 analytically ! ! D10 D(2,4,5,6) -179.9931 calculate D2E/DX2 analytically ! ! D11 D(2,4,5,12) -0.0356 calculate D2E/DX2 analytically ! ! D12 D(8,4,5,6) 0.0099 calculate D2E/DX2 analytically ! ! D13 D(8,4,5,12) 179.9673 calculate D2E/DX2 analytically ! ! D14 D(2,4,8,7) 179.9833 calculate D2E/DX2 analytically ! ! D15 D(2,4,8,9) -0.0523 calculate D2E/DX2 analytically ! ! D16 D(5,4,8,7) -0.0197 calculate D2E/DX2 analytically ! ! D17 D(5,4,8,9) 179.9448 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,11) -179.9838 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,35) 0.0192 calculate D2E/DX2 analytically ! ! D20 D(12,5,6,11) 0.0571 calculate D2E/DX2 analytically ! ! D21 D(12,5,6,35) -179.9399 calculate D2E/DX2 analytically ! ! D22 D(4,5,12,13) 0.2444 calculate D2E/DX2 analytically ! ! D23 D(6,5,12,13) -179.7986 calculate D2E/DX2 analytically ! ! D24 D(5,6,35,7) -0.0371 calculate D2E/DX2 analytically ! ! D25 D(5,6,35,36) 179.9636 calculate D2E/DX2 analytically ! ! D26 D(11,6,35,7) 179.9659 calculate D2E/DX2 analytically ! ! D27 D(11,6,35,36) -0.0334 calculate D2E/DX2 analytically ! ! D28 D(10,7,8,4) 179.9836 calculate D2E/DX2 analytically ! ! D29 D(10,7,8,9) 0.0194 calculate D2E/DX2 analytically ! ! D30 D(35,7,8,4) 0.002 calculate D2E/DX2 analytically ! ! D31 D(35,7,8,9) -179.9622 calculate D2E/DX2 analytically ! ! D32 D(8,7,35,6) 0.0262 calculate D2E/DX2 analytically ! ! D33 D(8,7,35,36) -179.9745 calculate D2E/DX2 analytically ! ! D34 D(10,7,35,6) -179.9561 calculate D2E/DX2 analytically ! ! D35 D(10,7,35,36) 0.0432 calculate D2E/DX2 analytically ! ! D36 D(1,14,15,18) -177.478 calculate D2E/DX2 analytically ! ! D37 D(1,14,15,19) -55.5653 calculate D2E/DX2 analytically ! ! D38 D(1,14,15,20) 59.987 calculate D2E/DX2 analytically ! ! D39 D(16,14,15,18) -58.8143 calculate D2E/DX2 analytically ! ! D40 D(16,14,15,19) 63.0983 calculate D2E/DX2 analytically ! ! D41 D(16,14,15,20) 178.6507 calculate D2E/DX2 analytically ! ! D42 D(17,14,15,18) 58.6581 calculate D2E/DX2 analytically ! ! D43 D(17,14,15,19) -179.4293 calculate D2E/DX2 analytically ! ! D44 D(17,14,15,20) -63.877 calculate D2E/DX2 analytically ! ! D45 D(14,15,18,21) 178.6323 calculate D2E/DX2 analytically ! ! D46 D(14,15,18,22) -60.1336 calculate D2E/DX2 analytically ! ! D47 D(14,15,18,23) 56.9839 calculate D2E/DX2 analytically ! ! D48 D(19,15,18,21) 57.5538 calculate D2E/DX2 analytically ! ! D49 D(19,15,18,22) 178.7879 calculate D2E/DX2 analytically ! ! D50 D(19,15,18,23) -64.0946 calculate D2E/DX2 analytically ! ! D51 D(20,15,18,21) -59.6498 calculate D2E/DX2 analytically ! ! D52 D(20,15,18,22) 61.5843 calculate D2E/DX2 analytically ! ! D53 D(20,15,18,23) 178.7018 calculate D2E/DX2 analytically ! ! D54 D(15,18,21,24) 177.044 calculate D2E/DX2 analytically ! ! D55 D(15,18,21,25) -59.8612 calculate D2E/DX2 analytically ! ! D56 D(15,18,21,26) 56.4465 calculate D2E/DX2 analytically ! ! D57 D(22,18,21,24) 55.5803 calculate D2E/DX2 analytically ! ! D58 D(22,18,21,25) 178.675 calculate D2E/DX2 analytically ! ! D59 D(22,18,21,26) -65.0172 calculate D2E/DX2 analytically ! ! D60 D(23,18,21,24) -60.3908 calculate D2E/DX2 analytically ! ! D61 D(23,18,21,25) 62.704 calculate D2E/DX2 analytically ! ! D62 D(23,18,21,26) 179.0117 calculate D2E/DX2 analytically ! ! D63 D(18,21,24,27) -165.2737 calculate D2E/DX2 analytically ! ! D64 D(18,21,24,28) -46.0343 calculate D2E/DX2 analytically ! ! D65 D(18,21,24,29) 70.4541 calculate D2E/DX2 analytically ! ! D66 D(25,21,24,27) 71.2476 calculate D2E/DX2 analytically ! ! D67 D(25,21,24,28) -169.513 calculate D2E/DX2 analytically ! ! D68 D(25,21,24,29) -53.0246 calculate D2E/DX2 analytically ! ! D69 D(26,21,24,27) -43.661 calculate D2E/DX2 analytically ! ! D70 D(26,21,24,28) 75.5785 calculate D2E/DX2 analytically ! ! D71 D(26,21,24,29) -167.9331 calculate D2E/DX2 analytically ! ! D72 D(21,24,27,30) -142.7092 calculate D2E/DX2 analytically ! ! D73 D(21,24,27,31) -36.6229 calculate D2E/DX2 analytically ! ! D74 D(21,24,27,32) 81.9119 calculate D2E/DX2 analytically ! ! D75 D(28,24,27,30) 96.9039 calculate D2E/DX2 analytically ! ! D76 D(28,24,27,31) -157.0098 calculate D2E/DX2 analytically ! ! D77 D(28,24,27,32) -38.475 calculate D2E/DX2 analytically ! ! D78 D(29,24,27,30) -15.6816 calculate D2E/DX2 analytically ! ! D79 D(29,24,27,31) 90.4047 calculate D2E/DX2 analytically ! ! D80 D(29,24,27,32) -151.0605 calculate D2E/DX2 analytically ! ! D81 D(21,24,29,33) 145.9055 calculate D2E/DX2 analytically ! ! D82 D(21,24,29,34) -35.7453 calculate D2E/DX2 analytically ! ! D83 D(27,24,29,33) 18.103 calculate D2E/DX2 analytically ! ! D84 D(27,24,29,34) -163.5478 calculate D2E/DX2 analytically ! ! D85 D(28,24,29,33) -95.5072 calculate D2E/DX2 analytically ! ! D86 D(28,24,29,34) 82.842 calculate D2E/DX2 analytically ! ! D87 D(24,27,30,33) 19.3538 calculate D2E/DX2 analytically ! ! D88 D(31,27,30,33) -90.0731 calculate D2E/DX2 analytically ! ! D89 D(32,27,30,33) 133.313 calculate D2E/DX2 analytically ! ! D90 D(24,29,33,30) -4.4111 calculate D2E/DX2 analytically ! ! D91 D(34,29,33,30) 177.2204 calculate D2E/DX2 analytically ! ! D92 D(27,30,33,29) -9.7139 calculate D2E/DX2 analytically ! ---------------------------------------------------------------------------- ---- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 216 maximum allowed number of steps= 216. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.282991 3 1 0 0.939252 0.000000 1.856115 4 6 0 -1.239457 -0.003040 2.052728 5 6 0 -2.499670 -0.002862 1.408512 6 6 0 -3.653588 -0.005753 2.216773 7 6 0 -2.423607 -0.008788 4.155480 8 6 0 -1.225076 -0.006307 3.456885 9 1 0 -0.276647 -0.007459 3.988197 10 1 0 -2.434370 -0.011601 5.242459 11 1 0 -4.626779 -0.005910 1.730438 12 8 0 -2.634780 0.000751 0.076275 13 1 0 -1.714078 -0.001022 -0.306731 14 6 0 1.265034 0.012002 -0.716854 15 6 0 1.359416 1.225471 -1.651528 16 1 0 1.320024 -0.905071 -1.317943 17 1 0 2.119735 -0.000530 -0.020654 18 6 0 2.657075 1.232518 -2.467720 19 1 0 0.492612 1.216809 -2.323957 20 1 0 1.280073 2.142678 -1.052801 21 6 0 2.736699 2.428027 -3.427054 22 1 0 3.518545 1.263118 -1.784648 23 1 0 2.748388 0.309693 -3.046604 24 6 0 4.047430 2.536899 -4.227975 25 1 0 1.892833 2.393582 -4.129506 26 1 0 2.627666 3.358247 -2.852559 27 7 0 4.261620 3.846253 -4.878772 28 1 0 4.893259 2.382170 -3.544015 29 6 0 4.194329 1.437689 -5.309370 30 1 0 4.984456 2.822102 -6.256536 31 1 0 3.377318 4.222156 -5.216092 32 1 0 4.641743 4.524416 -4.225492 33 8 0 4.832503 1.857718 -6.409555 34 8 0 3.803260 0.300693 -5.172016 35 6 0 -3.623123 -0.008256 3.545665 36 1 0 -4.528723 -0.009818 4.115566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.282991 0.000000 3 H 2.080230 1.100302 0.000000 4 C 2.397906 1.459026 2.187564 0.000000 5 C 2.869192 2.502821 3.467930 1.415327 0.000000 6 C 4.273502 3.771033 4.606982 2.419700 1.408837 7 C 4.810610 3.758343 4.073816 2.413258 2.748028 8 C 3.667547 2.495328 2.691991 1.404234 2.412557 9 H 3.997787 2.719325 2.454432 2.161727 3.405382 10 H 5.780110 4.647975 4.780040 3.406212 3.834513 11 H 4.939791 4.648369 5.567453 3.402622 2.151335 12 O 2.635884 2.897970 3.992685 2.419360 1.339075 13 H 1.741306 2.337794 3.423166 2.406723 1.886589 14 C 1.454075 2.366398 2.593540 3.734071 4.323239 15 C 2.465226 3.458496 3.739236 4.688805 5.075942 16 H 2.073305 3.053928 3.322467 4.327357 4.778870 17 H 2.119836 2.488527 2.217161 3.947541 4.835433 18 C 3.829985 4.758884 4.813062 6.094588 6.568359 19 H 2.669094 3.838407 4.376427 4.862454 4.936868 20 H 2.708883 3.418419 3.628915 4.538331 4.994783 21 C 5.012937 5.964006 6.085886 7.193602 7.530702 22 H 4.142535 4.835911 4.637174 6.242370 6.929493 23 H 4.114771 5.137601 5.235030 6.481041 6.891143 24 C 6.379132 7.293031 7.287852 8.593584 9.004714 25 H 5.134673 6.213467 6.516611 7.333147 7.463690 26 H 5.130258 5.940137 6.024963 7.093287 7.466147 27 N 7.533757 8.421544 8.437447 9.650109 10.003033 28 H 6.494517 7.274524 7.104246 8.638458 9.212561 29 C 6.917280 7.944720 8.000416 9.262948 9.592431 30 H 8.482529 9.468555 9.494369 10.759292 11.079057 31 H 7.512689 8.454050 8.589929 9.591800 9.811989 32 H 7.737629 8.506439 8.435919 9.721235 10.160611 33 O 8.239332 9.272512 9.323617 10.580233 10.878634 34 O 6.426893 7.498155 7.595235 8.815790 9.117149 35 C 5.069401 4.271625 4.865173 2.812607 2.414457 36 H 6.119421 5.341620 5.916414 3.882605 3.383083 6 7 8 9 10 6 C 0.000000 7 C 2.295964 0.000000 8 C 2.726820 1.387271 0.000000 9 H 3.813355 2.153468 1.087112 0.000000 10 H 3.262101 1.087036 2.156547 2.495788 0.000000 11 H 1.087945 3.276402 3.814735 4.901136 4.140167 12 O 2.370600 4.084679 3.662763 4.567712 5.170084 13 H 3.182734 4.518277 3.795254 4.529090 5.595752 14 C 5.727070 6.111150 4.860152 4.951229 7.014240 15 C 6.450572 7.039603 5.856002 6.000277 7.965565 16 H 6.167642 6.691522 5.484915 5.613393 7.611349 17 H 6.191717 6.171071 4.825045 4.670501 6.959910 18 C 7.956271 8.439250 7.190738 7.198828 9.322955 19 H 6.269279 7.210376 6.153421 6.475637 8.205295 20 H 6.296578 6.743312 5.588486 5.697204 7.620257 21 C 8.866332 9.490082 8.307241 8.366469 10.385191 22 H 8.310288 8.497767 7.182412 7.024499 9.297437 23 H 8.293850 8.872484 7.627819 7.664192 9.781246 24 C 10.358839 10.892069 9.660449 9.626883 11.755752 25 H 8.763267 9.645934 8.546001 8.738921 10.599213 26 H 8.744643 9.271726 8.122372 8.158367 10.124693 27 N 11.306425 11.881554 10.697160 10.680361 12.734153 28 H 10.580049 10.887398 9.599554 9.443117 11.688730 29 C 10.968872 11.639277 10.406839 10.417429 12.545166 30 H 12.426163 13.088293 11.870498 11.859181 13.974825 31 H 11.070516 11.805846 10.690297 10.768474 12.691797 32 H 11.438432 11.862116 10.675482 10.592126 12.660526 33 O 12.243357 12.952025 11.726699 11.734375 13.858976 34 O 10.502033 11.219262 9.991813 10.032452 12.143593 35 C 1.329244 1.345627 2.399691 3.375609 2.071776 36 H 2.090764 2.105494 3.368673 4.253984 2.378277 11 12 13 14 15 11 H 0.000000 12 O 2.589278 0.000000 13 H 3.554422 0.997191 0.000000 14 C 6.379892 3.979664 3.007237 0.000000 15 C 6.984878 4.520934 3.571992 1.534611 0.000000 16 H 6.742818 4.290086 3.323496 1.097886 2.156859 17 H 6.970065 4.755503 3.844471 1.102437 2.177365 18 C 8.497809 5.999407 5.029758 2.548130 1.533015 19 H 6.643894 4.125590 3.228280 2.151969 1.097079 20 H 6.874137 4.603123 3.757261 2.157051 1.098198 21 C 9.313677 6.856950 5.953663 3.917672 2.548635 22 H 8.961728 6.551336 5.582349 2.789944 2.163556 23 H 8.792771 6.231077 5.245669 2.777893 2.171205 24 C 10.826378 8.343293 7.417019 5.142451 3.947574 25 H 9.088556 6.626727 5.775599 4.208592 2.790948 26 H 9.216745 6.895229 6.051171 4.197065 2.756749 27 N 11.727082 9.322055 8.450684 6.403325 5.070147 28 H 11.142437 8.686139 7.734113 5.174413 4.172230 29 C 11.377822 8.815140 7.874361 5.630680 4.632664 30 H 12.812698 10.301324 9.393644 7.240085 6.074227 31 H 11.410363 9.053990 8.237680 6.513853 5.075250 32 H 11.912281 9.587311 8.731136 6.638869 5.318082 33 O 12.617869 10.063530 9.140957 6.967090 5.924600 34 O 10.899699 8.311611 7.362271 5.135601 4.384224 35 C 2.074219 3.607433 4.299473 6.485643 7.304697 36 H 2.387146 4.461278 5.242043 7.544560 8.333996 16 17 18 19 20 16 H 0.000000 17 H 1.772199 0.000000 18 C 2.771097 2.792360 0.000000 19 H 2.489789 3.071587 2.169288 0.000000 20 H 3.059521 2.522638 2.174056 1.758739 0.000000 21 C 4.191045 4.228723 1.534896 2.778452 2.800046 22 H 3.122875 2.581696 1.099843 3.073965 2.513957 23 H 2.550322 3.106093 1.093184 2.536455 3.080752 24 C 5.268224 5.277888 2.594802 4.243189 4.230296 25 H 4.371969 4.760874 2.166487 2.570101 3.147147 26 H 4.716021 4.422563 2.160484 3.069794 2.555923 27 N 6.626279 6.556426 3.901199 5.257992 5.140996 28 H 5.341288 5.077772 2.735074 4.712992 4.395294 29 C 5.448086 5.860285 3.237317 4.760692 5.206561 30 H 7.190937 7.420249 4.722140 6.182136 6.423622 31 H 6.761396 6.812134 4.124347 5.071300 5.104474 32 H 6.997642 6.672055 4.226732 5.636611 5.199948 33 O 6.774587 7.185420 4.545485 5.994792 6.433954 34 O 4.740697 5.427847 3.081437 4.462185 5.169846 35 C 6.992401 6.760111 8.783006 7.272725 7.057886 36 H 8.033202 7.830095 9.824395 8.257474 8.067675 21 22 23 24 25 21 C 0.000000 22 H 2.160044 0.000000 23 H 2.152259 1.759173 0.000000 24 C 1.539917 2.805723 2.836123 0.000000 25 H 1.098514 3.069078 2.499449 2.161602 0.000000 26 H 1.098746 2.514689 3.057108 2.140587 1.761008 27 N 2.538550 4.098579 4.260748 1.477776 2.877986 28 H 2.160216 2.497496 3.023747 1.098712 3.057038 29 C 2.578482 3.593163 2.912599 1.548953 2.757298 30 H 3.635061 4.957530 4.649286 2.252646 3.777038 31 H 2.613417 4.533283 4.517698 2.065313 2.593848 32 H 2.943050 4.225560 4.768486 2.074473 3.479392 33 O 3.689574 4.844564 4.248454 2.415971 3.758648 34 O 2.950931 3.532928 2.372807 2.439558 3.019394 35 C 9.746878 9.001780 9.173617 11.213594 9.752069 36 H 10.752700 10.059394 10.215435 12.233186 10.723522 26 27 28 29 30 26 H 0.000000 27 N 2.648301 0.000000 28 H 2.561981 2.079443 0.000000 29 C 3.489827 2.447677 2.120619 0.000000 30 H 4.174801 1.862688 2.749477 1.854190 0.000000 31 H 2.625758 1.018370 2.911952 2.903353 2.371827 32 H 2.702110 1.015468 2.262055 3.301947 2.672165 33 O 4.445797 2.573611 2.913771 1.339439 0.988202 34 O 4.013793 3.587071 2.858501 1.210190 2.988128 35 C 9.557352 12.165425 11.336069 11.900209 13.348576 36 H 10.540993 13.154373 12.375965 12.923480 14.356212 31 32 33 34 35 31 H 0.000000 32 H 1.634448 0.000000 33 O 3.022000 3.452218 0.000000 34 O 3.944773 4.408945 2.239457 0.000000 35 C 11.986282 12.216546 13.194161 11.456203 0.000000 36 H 12.941983 13.199620 14.209096 12.481087 1.070000 36 36 H 0.000000 Stoichiometry C13H18N2O3 Framework group C1[X(C13H18N2O3)] Deg. of freedom 102 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.500896 0.123253 -0.591328 2 6 0 -2.451754 -0.733651 -0.678811 3 1 0 -2.278065 -1.743584 -1.079477 4 6 0 -3.812589 -0.419159 -0.256939 5 6 0 -4.138054 0.852505 0.272300 6 6 0 -5.472909 1.084103 0.658753 7 6 0 -6.126692 -1.031021 0.050255 8 6 0 -4.844774 -1.365517 -0.361228 9 1 0 -4.634494 -2.353273 -0.763636 10 1 0 -6.939732 -1.748897 -0.022308 11 1 0 -5.732577 2.058783 1.066423 12 8 0 -3.236021 1.831325 0.418481 13 1 0 -2.365913 1.472957 0.088519 14 6 0 -0.161060 -0.246583 -1.018404 15 6 0 0.848547 -0.084277 0.125878 16 1 0 0.125414 0.419659 -1.842667 17 1 0 -0.135109 -1.278143 -1.406447 18 6 0 2.281744 -0.407920 -0.311546 19 1 0 0.792783 0.946454 0.497452 20 1 0 0.548336 -0.732726 0.959799 21 6 0 3.296424 -0.213385 0.823568 22 1 0 2.330864 -1.449411 -0.661600 23 1 0 2.573687 0.221129 -1.156600 24 6 0 4.748177 -0.589433 0.473791 25 1 0 3.272070 0.830558 1.164629 26 1 0 2.998008 -0.830104 1.682550 27 7 0 5.644020 -0.728246 1.640847 28 1 0 4.747459 -1.560144 -0.040880 29 6 0 5.410639 0.396114 -0.520742 30 1 0 6.908969 0.046010 0.513887 31 1 0 5.410120 -0.036078 2.350263 32 1 0 5.545547 -1.641332 2.074150 33 8 0 6.721502 0.566721 -0.304806 34 8 0 4.819093 0.939293 -1.426054 35 6 0 -6.438904 0.177023 0.554108 36 1 0 -7.438606 0.401579 0.862441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4943167 0.0993076 0.0985991 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 360 basis functions, 630 primitive gaussians, 360 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1204.8241508014 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within6666 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 33226642. From owner-chemistry@ccl.net Mon Mar 25 17:54:00 2013 From: "Walter Ca on wcanon .. ciq.uchile.cl" To: CCL Subject: CCL:G: ghost atoms with charge plus three Message-Id: <-48469-130325175314-30047-D339fVZUgIHm149P7W9dbA[#]server.ccl.net> X-Original-From: "Walter Ca on" Date: Mon, 25 Mar 2013 17:53:09 -0400 Sent to CCL by: "Walter Ca on" [wcanon(a)ciq.uchile.cl] Dear CCl users, I have a molecule with high negative charge (-12). I known that with gaussian it is possible to add ghost atoms so the electronic structure of the molecule is not affected. So my question is, how are added this ghost atoms? and if it possible to put a +3 charge? thanks in advances Walter From owner-chemistry@ccl.net Mon Mar 25 18:31:00 2013 From: "Walter Ca on walter.canon * usach.cl" To: CCL Subject: CCL:G: ghost atoms with charge plus three Message-Id: <-48470-130325175129-29125-E1vZ0qvwVvX1WHhJzSNN1g- -server.ccl.net> X-Original-From: "Walter Ca on" Date: Mon, 25 Mar 2013 17:51:25 -0400 Sent to CCL by: "Walter Ca on" [walter.canon{}usach.cl] Dear CCl users, I have a molecule with high negative charge (-12). I known that with gaussian it is possible to add ghost atoms so the electronic structure of the molecule is not affected. So my question is, how are added this ghost atoms? and if it possible to put a +3 charge? thanks in advances Walter From owner-chemistry@ccl.net Mon Mar 25 22:30:00 2013 From: "Jesse Gordon jesse.gordon(0)dotmatics.com" To: CCL Subject: CCL: Webinar on collaboration with CROs Message-Id: <-48471-130325181130-11450-8UBvoV/Hs7aRqAksO07kdA+/-server.ccl.net> X-Original-From: Jesse Gordon Content-Type: text/plain; charset=US-ASCII Date: Mon, 25 Mar 2013 18:11:17 -0400 MIME-Version: 1.0 Sent to CCL by: Jesse Gordon [jesse.gordon*dotmatics.com] Dotmatics invites you to a free webinar addressing challenges posed by sharing research data... This webinar will demonstrate how you can securely exchange and share data of all types with your research partners, collaborators and customers, locally or across the globe. 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In this webinar, we will introduce the Dotmatics Platform and demonstrate how you can share information and increase collaboration across project teams: * Exchange information easilt and efficiently using secure channels * Increase team's communication to improve productivity * Retrieve ALL scientific and non-scientific data with a single search * Increase productivity by sharing information For more information about the Dotmatics Platform please visit: http://www.dotmatics-mail.com/click-18A.asp?txtZip=Home&id=1001 To request a free trial visit: http://www.dotmatics-mail.com/click-18A.asp?txtZip=Trial&id=1001 Alternatively, please register for the webinar here: http://www.dotmatics-mail.com/click-18A.asp?txtZip=Web&id=1001 We look forward to welcoming you to the webinar! 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