From owner-chemistry@ccl.net Mon Mar 25 07:23:00 2013
From: "Angelo Quartarolo angelo.quartarolo++unical.it" <owner-chemistry###server.ccl.net>
To: CCL
Subject: CCL: Spin-Orbit Coupling for Intersystem Crossing?
Message-Id: <-48462-130324160404-24085-uXPi43NC3TTbL0aCjTxPPg###server.ccl.net>
X-Original-From: Angelo Quartarolo <angelo.quartarolo~!~unical.it>
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 <owner-chemistry{:}ccl.net>:
> 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" <owner-chemistry * server.ccl.net>
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 <piano_oz1989%a%yahoo.co.id>
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 <owner-chemistry,ccl.net>=0AKepada: "Wibowo, Meilani Kurniawati -id#4=
6p-" <piano_oz1989,yahoo.co.id> =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 <owner-chemistry~!~ccl.net> 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
<html><body><div style=3D"color:#000; background-color:#fff; font-family:ve=
rdana, helvetica, sans-serif;font-size:12pt"><div style=3D"font-family: ver=
dana, helvetica, sans-serif; font-size: 12pt;">Dear Tom Manz,</div><div sty=
le=3D"font-family: verdana, helvetica, sans-serif; font-size: 12pt;"><br></=
div><div style=3D"font-family: verdana, helvetica, sans-serif; font-size: 1=
6.363636016845703px; color: rgb(0, 0, 0); background-color: transparent; fo=
nt-style: normal;">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:</div><div style=
=3D"font-family: verdana, helvetica, sans-serif; font-size: 16.363636016845=
703px; color: rgb(0, 0, 0); background-color: transparent; font-style: norm=
al;"><br></div><div style=3D"background-color: transparent; color: rgb(0, 0=
, 0); font-size: 16.363636016845703px; font-family: verdana, helvetica,
sans-serif; font-style: normal;"><div style=3D"color: rgb(0, 0, 0); font-f=
amily: verdana, helvetica, sans-serif; font-size: 16.363636016845703px; fon=
t-style: normal; background-color: transparent;">Wiberg bond index matrix i=
n the NAO basis: &n=
bsp; </div><d=
iv style=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica, sans-seri=
f; font-size: 16.363636016845703px; font-style: normal; background-color: t=
ransparent;"><br></div><div style=3D"color: rgb(0, 0, 0); font-family: verd=
ana, helvetica, sans-serif; font-size: 16.363636016845703px; font-style: no=
rmal; background-color: transparent;"> Atom  =
;1 2 3 4 &nb=
sp; 5 6 7 &n=
bsp; 8 9</div><div style=3D"color: rgb(0, 0, 0)=
;
font-family: verdana, helvetica, sans-serif; font-size: 16.363636016845703=
px; font-style: normal; background-color: transparent;">  =
;---- ------ ------ ------ ------ ------ ----=
-- ------ ------ ------</div><div style=3D"color: rgb(0, =
0, 0); font-family: verdana, helvetica, sans-serif; font-size: 16.363636016=
845703px; font-style: normal; background-color: transparent;"> =
1. S 0.0000 0.8921 0.0030 0.0025 0.0067=
1.1434 1.1494 0.0005 0.0008</div><div style=3D"col=
or: rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif; font-size: 1=
6.363636016845703px; font-style: normal; background-color: transparent;">&n=
bsp; 2. C 0.8921 0.0000 0.8882 0.8840 &=
nbsp;1.0009 0.0593 0.0603 0.0023 0.0022</div><div s=
tyle=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif;
font-size: 16.363636016845703px; font-style: normal; background-color: tra=
nsparent;"> 3. H 0.0030 0.8882 0.0000 &=
nbsp;0.0013 0.0030 0.0080 0.0007 0.0002 0.007=
1</div><div style=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica, =
sans-serif; font-size: 16.363636016845703px; font-style: normal; background=
-color: transparent;"> 4. H 0.0025 0.8840 &nb=
sp;0.0013 0.0000 0.0032 0.0007 0.0017 0.0073 =
0.0003</div><div style=3D"color: rgb(0, 0, 0); font-family: verdana, =
helvetica, sans-serif; font-size: 16.363636016845703px; font-style: normal;=
background-color: transparent;"> 5. C 0.0067  =
;1.0009 0.0030 0.0032 0.0000 0.0051 0.0089 &n=
bsp;0.8782 0.8677</div><div style=3D"color: rgb(0, 0, 0); font-family=
: verdana, helvetica, sans-serif; font-size: 16.363636016845703px;
font-style: normal; background-color: transparent;"> 6. =
O 1.1434 0.0593 0.0080 0.0007 0.0051 0.=
0000 0.1161 0.0002 0.0019</div><div style=3D"color: rgb(0=
, 0, 0); font-family: verdana, helvetica, sans-serif; font-size: 16.3636360=
16845703px; font-style: normal; background-color: transparent;"> &nbs=
p;7. O 1.1494 0.0603 0.0007 0.0017 0.00=
89 0.1161 0.0000 0.0001 0.0004</div><div style=3D"c=
olor: rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif; font-size:=
16.363636016845703px; font-style: normal; background-color: transparent;">=
8. H 0.0005 0.0023 0.0002 0.0073=
0.8782 0.0002 0.0001 0.0000 0.0009</div><div=
style=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif;=
font-size: 16.363636016845703px; font-style: normal; background-color:
transparent;"> 9. H 0.0008 0.0022 0.00=
71 0.0003 0.8677 0.0019 0.0004 0.0009 0=
.0000</div><div style=3D"color: rgb(0, 0, 0); font-family: verdana, helveti=
ca, sans-serif; font-size: 16.363636016845703px; font-style: normal; backgr=
ound-color: transparent;"> 10. C 0.0081 0.0107 &nbs=
p;0.0005 0.0006 1.0431 0.0016 0.0019 0.0041 &=
nbsp;0.0041</div><div style=3D"color: rgb(0, 0, 0); font-family: verdana, h=
elvetica, sans-serif; font-size: 16.363636016845703px; font-style: normal; =
background-color: transparent;"> 11. N 0.0018 0.014=
5 0.0002 0.0003 0.0301 0.0005 0.0014 0.=
0174 0.0172</div><div style=3D"color: rgb(0, 0, 0); font-family: verd=
ana, helvetica, sans-serif; font-size: 16.363636016845703px; font-style: no=
rmal; background-color: transparent;"> 12. F 0.0174
0.0015 0.0001 0.0002 0.0008 0.0051 0.0=
052 0.0008 0.0000</div><div style=3D"color: rgb(0, 0, 0); font-=
family: verdana, helvetica, sans-serif; font-size: 16.363636016845703px; fo=
nt-style: normal; background-color: transparent;"> 13. F =
0.0168 0.0041 0.0001 0.0005 0.0002 0.0030 &nb=
sp;0.0032 0.0001 0.0000</div><div style=3D"color: rgb(0, 0, 0);=
font-family: verdana, helvetica, sans-serif; font-size: 16.363636016845703=
px; font-style: normal; background-color: transparent;"> 14. B =
0.7928 0.0172 0.0002 0.0071 0.0008 0.07=
65 0.0763 0.0006 0.0002</div><div style=3D"color: rgb(0, =
0, 0); font-family: verdana, helvetica, sans-serif; font-size: 16.363636016=
845703px; font-style: normal;"><br></div><div><div style=3D"color: rgb(0, 0=
, 0); font-family: verdana, helvetica, sans-serif; font-size:
16.363636016845703px; font-style: normal;">Wiberg bond index, Totals by at=
om: &=
nbsp; =
</div><div style=3D"color: rgb(0, 0, 0); font-family: verdana, helve=
tica, sans-serif; font-size: 16.363636016845703px; font-style: normal;"><br=
></div><div style=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica, =
sans-serif; font-size: 16.363636016845703px; font-style: normal;"> &n=
bsp; Atom 1</div><div style=3D"color: rgb(0, 0, 0); font=
-family: verdana, helvetica, sans-serif; font-size: 16.363636016845703px; f=
ont-style: normal;"> ---- ------</div><div style=3D"colo=
r: rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif; font-size: 16=
.363636016845703px; font-style: normal;"> 1. S 4.03=
55</div><div style=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica,
sans-serif; font-size: 16.363636016845703px; font-style: normal;"> &=
nbsp;2. C 3.8372</div><div style=3D"color: rgb(0, 0, 0); font-f=
amily: verdana, helvetica, sans-serif; font-size: 16.363636016845703px; fon=
t-style: normal;"> 3. H 0.9126</div><div style=3D"c=
olor: rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif; font-size:=
16.363636016845703px; font-style: normal;"> 4. H 0=
.9097</div><div style=3D"color: rgb(0, 0, 0); font-family: verdana, helveti=
ca, sans-serif; font-size: 16.363636016845703px; font-style: normal;"> =
; 5. C 3.8488</div><div style=3D"color: rgb(0, 0, 0); fon=
t-family: verdana, helvetica, sans-serif; font-size: 16.363636016845703px; =
font-style: normal;"> 6. O 1.4214</div><div style=
=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif; font-=
size: 16.363636016845703px; font-style: normal;"> 7. O
1.4255</div><div style=3D"color: rgb(0, 0, 0); font-family: verdana,=
helvetica, sans-serif; font-size: 16.363636016845703px; font-style: normal=
;"> 8. H 0.9129</div><div style=3D"color: rgb(0, 0,=
0); font-family: verdana, helvetica, sans-serif; font-size: 16.36363601684=
5703px; font-style: normal;"> 9. H 0.9028</div><div=
style=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif;=
font-size: 16.363636016845703px; font-style: normal;"> 10. C &=
nbsp;3.9878</div><div style=3D"color: rgb(0, 0, 0); font-family: verdana, h=
elvetica, sans-serif; font-size: 16.363636016845703px; font-style: normal;"=
> 11. N 2.9963</div><div style=3D"color: rgb(0, 0, 0); fo=
nt-family: verdana, helvetica, sans-serif; font-size: 16.363636016845703px;=
font-style: normal;"> 12. F 0.8066</div><div style=3D"co=
lor: rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif; font-size:
16.363636016845703px; font-style: normal;"> 13. F 0.8183=
</div><div style=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica, s=
ans-serif; font-size: 16.363636016845703px; font-style: normal;"> 14.=
B 2.4902</div><div style=3D"color: rgb(0, 0, 0); font-family: =
verdana, helvetica, sans-serif; font-size: 16.363636016845703px; font-style=
: normal;"><br></div><div><div style=3D"color: rgb(0, 0, 0); font-family: v=
erdana, helvetica, sans-serif; font-size: 16.363636016845703px; font-style:=
normal;">Atom-atom overlap-weighted NAO bond order: &=
nbsp; =
</div><div style=3D"color: rgb(0, 0, 0); font-f=
amily: verdana, helvetica, sans-serif; font-size: 16.363636016845703px; fon=
t-style: normal;"><br></div><div style=3D"color: rgb(0, 0, 0); font-family:=
verdana, helvetica, sans-serif; font-size: 16.363636016845703px; font-styl=
e:
normal;"> Atom 1 2 &n=
bsp; 3 4 5 &=
nbsp; 6 7 8 =
9</div><div style=3D"color: rgb(0, 0, 0); font-family: verdana, helv=
etica, sans-serif; font-size: 16.363636016845703px; font-style: normal;">&n=
bsp; ---- ------ ------ ------ ------ =
------ ------ ------ ------ ------</div><div style=
=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif; font-=
size: 16.363636016845703px; font-style: normal;"> 1. S &n=
bsp;0.0000 0.7514 0.0046 -0.0018 0.0064 0.9380 &nbs=
p;0.9407 -0.0014 -0.0038</div><div style=3D"color: rgb(0, 0, 0); font-famil=
y: verdana, helvetica, sans-serif; font-size: 16.363636016845703px; font-st=
yle: normal;"> 2. C 0.7514 0.0000
0.7577 0.7521 0.8805 -0.0454 -0.0406 0.0083 =
0.0088</div><div style=3D"color: rgb(0, 0, 0); font-family: verdana, helvet=
ica, sans-serif; font-size: 16.363636016845703px; font-style: normal;">&nbs=
p; 3. H 0.0046 0.7577 0.0000 0.0080 &nb=
sp;0.0058 0.0035 0.0008 -0.0017 0.0032</div><div style=3D=
"color: rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif; font-siz=
e: 16.363636016845703px; font-style: normal;"> 4. H -0.00=
18 0.7521 0.0080 0.0000 0.0087 0.0008 0=
.0004 0.0033 -0.0019</div><div style=3D"color: rgb(0, 0, 0); font-fam=
ily: verdana, helvetica, sans-serif; font-size: 16.363636016845703px; font-=
style: normal;"> 5. C 0.0064 0.8805 0.0=
058 0.0087 0.0000 -0.0076 0.0003 0.7421 0.738=
9</div><div style=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica,
sans-serif; font-size: 16.363636016845703px; font-style: normal;"> &=
nbsp;6. O 0.9380 -0.0454 0.0035 0.0008 -0.0076 &nbs=
p;0.0000 -0.0295 0.0002 0.0029</div><div style=3D"color: rgb(0,=
0, 0); font-family: verdana, helvetica, sans-serif; font-size: 16.36363601=
6845703px; font-style: normal;"> 7. O 0.9407 -0.040=
6 0.0008 0.0004 0.0003 -0.0295 0.0000 0.0000 =
0.0000</div><div style=3D"color: rgb(0, 0, 0); font-family: verdana, =
helvetica, sans-serif; font-size: 16.363636016845703px; font-style: normal;=
"> 8. H -0.0014 0.0083 -0.0017 0.0033 0=
.7421 0.0002 0.0000 0.0000 0.0051</div><div style=
=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif; font-=
size: 16.363636016845703px; font-style: normal;"> 9. H -0=
.0038 0.0088 0.0032 -0.0019 0.7389 0.0029
0.0000 0.0051 0.0000</div><div style=3D"color: rgb(0, 0,=
0); font-family: verdana, helvetica, sans-serif; font-size: 16.36363601684=
5703px; font-style: normal;"> 10. C 0.0063 0.0123 -=
0.0052 -0.0054 0.9359 -0.0012 -0.0008 0.0057 0.0061</div>=
<div style=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica, sans-se=
rif; font-size: 16.363636016845703px; font-style: normal;"> 11.  =
;N -0.0007 -0.0007 0.0004 0.0004 -0.0061 0.0000 0.0=
000 0.0015 0.0015</div><div style=3D"color: rgb(0, 0, 0); font-=
family: verdana, helvetica, sans-serif; font-size: 16.363636016845703px; fo=
nt-style: normal;"> 12. F -0.0125 -0.0007 -0.0002 0.0000 =
-0.0038 -0.0001 0.0000 0.0000 0.0000</div><div style=3D"c=
olor: rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif; font-size:=
16.363636016845703px; font-style: normal;"> 13. F -0.0155
-0.0005 -0.0001 0.0000 -0.0002 0.0037 0.0036 0.000=
1 0.0000</div><div style=3D"color: rgb(0, 0, 0); font-family: verdana=
, helvetica, sans-serif; font-size: 16.363636016845703px; font-style: norma=
l;"> 14. B 0.7219 -0.0098 0.0020 0.0007  =
;0.0038 -0.0267 -0.0238 0.0019 0.0001</div><div style=3D"color:=
rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif; font-size: 16.3=
63636016845703px; font-style: normal;"><br></div><div><div style=3D"color: =
rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif; font-size: 16.36=
3636016845703px; font-style: normal;">Atom-atom overlap-weighted NAO bond o=
rder, Totals by atom: &nbs=
p; </div><div style=3D"color: rgb(0, 0, 0); font-family: verda=
na, helvetica, sans-serif; font-size: 16.363636016845703px; font-style: nor=
mal;"><br></div><div style=3D"color: rgb(0, 0, 0); font-family: verdana,
helvetica, sans-serif; font-size: 16.363636016845703px; font-style: normal=
;"> Atom 1</div><div style=3D"color: rgb(0,=
0, 0); font-family: verdana, helvetica, sans-serif; font-size: 16.36363601=
6845703px; font-style: normal;"> ---- ------</div><div s=
tyle=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif; f=
ont-size: 16.363636016845703px; font-style: normal;"> 1. =
S 3.3337</div><div style=3D"color: rgb(0, 0, 0); font-family: verdana=
, helvetica, sans-serif; font-size: 16.363636016845703px; font-style: norma=
l;"> 2. C 3.0733</div><div style=3D"color: rgb(0, 0=
, 0); font-family: verdana, helvetica, sans-serif; font-size: 16.3636360168=
45703px; font-style: normal;"> 3. H 0.7789</div><di=
v style=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif=
; font-size: 16.363636016845703px; font-style: normal;"> 4.
H 0.7653</div><div style=3D"color: rgb(0, 0, 0); font-family: =
verdana, helvetica, sans-serif; font-size: 16.363636016845703px; font-style=
: normal;"> 5. C 3.3048</div><div style=3D"color: r=
gb(0, 0, 0); font-family: verdana, helvetica, sans-serif; font-size: 16.363=
636016845703px; font-style: normal;"> 6. O 0.8387</=
div><div style=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica, san=
s-serif; font-size: 16.363636016845703px; font-style: normal;">  =
;7. O 0.8511</div><div style=3D"color: rgb(0, 0, 0); font-famil=
y: verdana, helvetica, sans-serif; font-size: 16.363636016845703px; font-st=
yle: normal;"> 8. H 0.7649</div><div style=3D"color=
: rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif; font-size: 16.=
363636016845703px; font-style: normal;"> 9. H 0.760=
8</div><div style=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica,
sans-serif; font-size: 16.363636016845703px; font-style: normal;"> 1=
0. C 2.8482</div><div style=3D"color: rgb(0, 0, 0); font-family=
: verdana, helvetica, sans-serif; font-size: 16.363636016845703px; font-sty=
le: normal;"> 11. N 1.8906</div><div style=3D"color: rgb(=
0, 0, 0); font-family: verdana, helvetica, sans-serif; font-size: 16.363636=
016845703px; font-style: normal;"> 12. F 0.7088</div><div=
style=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif;=
font-size: 16.363636016845703px; font-style: normal;"> 13. F &=
nbsp;0.7207</div><div style=3D"color: rgb(0, 0, 0); font-family: verdana, h=
elvetica, sans-serif; font-size: 16.363636016845703px; font-style: normal;"=
> 14. B 2.1532</div><div style=3D"color: rgb(0, 0, 0); fo=
nt-family: verdana, helvetica, sans-serif; font-size: 16.363636016845703px;=
font-style: normal;"><br></div><div><div style=3D"color: rgb(0, 0, 0);
font-family: verdana, helvetica, sans-serif; font-size: 16.363636016845703=
px; font-style: normal;">MO bond order: =
 =
; &nb=
sp; </div><div style=3D"color: rgb(0, 0, =
0); font-family: verdana, helvetica, sans-serif; font-size: 16.363636016845=
703px; font-style: normal;"><br></div><div style=3D"color: rgb(0, 0, 0); fo=
nt-family: verdana, helvetica, sans-serif; font-size: 16.363636016845703px;=
font-style: normal;"> Atom 1 =
2 3 4  =
; 5 6 7 8 &n=
bsp; 9</div><div style=3D"color: rgb(0, 0, 0); font-family: v=
erdana, helvetica, sans-serif; font-size: 16.363636016845703px;
font-style: normal;"> ---- ------ ------ --=
---- ------ ------ ------ ------ ------  =
;------</div><div style=3D"color: rgb(0, 0, 0); font-family: verdana, helve=
tica, sans-serif; font-size: 16.363636016845703px; font-style: normal;">&nb=
sp; 1. S 0.0000 -0.3279 -0.0599 0.0205 -0.0394 &nbs=
p;1.2500 0.2436 0.0026 -0.0084</div><div style=3D"color: rgb(0,=
0, 0); font-family: verdana, helvetica, sans-serif; font-size: 16.36363601=
6845703px; font-style: normal;"> 2. C -0.3279 0.000=
0 0.1806 -0.7709 0.4446 0.3510 0.3754 0.0446 =
0.0374</div><div style=3D"color: rgb(0, 0, 0); font-family: verdana, =
helvetica, sans-serif; font-size: 16.363636016845703px; font-style: normal;=
"> 3. H -0.0599 0.1806 0.0000 0.0319 &n=
bsp;0.0271 -0.0580 0.0127 -0.0089 0.0681</div><div
style=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif;=
font-size: 16.363636016845703px; font-style: normal;"> 4. &nbs=
p;H 0.0205 -0.7709 0.0319 0.0000 -0.0045 0.0153 -0.=
0160 0.0698 -0.0125</div><div style=3D"color: rgb(0, 0, 0); font-fami=
ly: verdana, helvetica, sans-serif; font-size: 16.363636016845703px; font-s=
tyle: normal;"> 5. C -0.0394 0.4446 0.0271 -0=
.0045 0.0000 0.0190 -0.0200 1.5704 0.7094</div><div=
style=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif;=
font-size: 16.363636016845703px; font-style: normal;"> 6. &nbs=
p;O 1.2500 0.3510 -0.0580 0.0153 0.0190 0.000=
0 0.1702 -0.0145 -0.0152</div><div style=3D"color: rgb(0, 0, 0); font=
-family: verdana, helvetica, sans-serif; font-size: 16.363636016845703px; f=
ont-style: normal;"> 7. O 0.2436 0.3754
0.0127 -0.0160 -0.0200 0.1702 0.0000 -0.0098 -0.0206</di=
v><div style=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica, sans-=
serif; font-size: 16.363636016845703px; font-style: normal;"> 8=
. H 0.0026 0.0446 -0.0089 0.0698 1.5704 -0.01=
45 -0.0098 0.0000 0.0464</div><div style=3D"color: rgb(0, 0, 0)=
; font-family: verdana, helvetica, sans-serif; font-size: 16.36363601684570=
3px; font-style: normal;"> 9. H -0.0084 0.0374 &nbs=
p;0.0681 -0.0125 0.7094 -0.0152 -0.0206 0.0464 0.0000</di=
v><div style=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica, sans-=
serif; font-size: 16.363636016845703px; font-style: normal;"> 10. &nb=
sp;C -0.0427 0.1353 -0.0208 -0.0324 -0.3956 0.0704 0.1137=
0.0913 0.0401</div><div style=3D"color: rgb(0, 0, 0); font-fam=
ily: verdana, helvetica, sans-serif; font-size: 16.363636016845703px;
font-style: normal;"> 11. N 0.0252 0.1849 0.=
0266 0.0149 0.0976 -0.0433 -0.0501 -0.0697 0.0703</div><d=
iv style=3D"color: rgb(0, 0, 0); font-family: verdana, helvetica, sans-seri=
f; font-size: 16.363636016845703px; font-style: normal;"> 12. F=
0.4597 -0.0378 -0.0022 -0.0106 0.0145 -0.1574 -0.0836 -0.0036 =
-0.0009</div><div style=3D"color: rgb(0, 0, 0); font-family: verdana, helve=
tica, sans-serif; font-size: 16.363636016845703px; font-style: normal;">&nb=
sp; 13. F 0.2408 -0.0989 -0.0060 0.0269 0.0038 -0.0=
915 -0.0324 0.0122 0.0021</div><div style=3D"color: rgb(0, 0, 0=
); font-family: verdana, helvetica, sans-serif; font-size: 16.3636360168457=
03px; font-style: normal;"> 14. B -0.4692 -0.0299 -0.0115 -0.00=
58 -0.0105 0.1343 0.0146 -0.0001 -0.0053</div><div style=3D"col=
or: rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif; font-size:
16.363636016845703px; font-style: normal;"><br></div><div><div>MO atomic v=
alencies: &n=
bsp; =
</div><div><b=
r></div><div> Atom 1</div><div>  =
; ---- ------</div><div> 1. S 1.2951</div><di=
v> 2. C 0.4885</div><div> 3. H &n=
bsp;0.1796</div><div> 4. H -0.6733</div><div>  =
;5. C 2.4164</div><div> 6. O 1.6301</di=
v><div> 7. O 0.6978</div><div> 8.  =
;H 1.7307</div><div> 9. H 0.9111</div><div>&n=
bsp; 10. C 1.2951</div><div> 11. N 1.6250</di=
v><div> 12. F 0.9728</div><div> 13. F
-0.1667</div><div> 14. B 0.3665</div><div style=3D"color=
: rgb(0, 0, 0); font-family: verdana, helvetica, sans-serif; font-size: 16.=
363636016845703px; font-style: normal;"><br></div><div style=3D"color: rgb(=
0, 0, 0); font-family: verdana, helvetica, sans-serif; font-size: 16.363636=
016845703px; font-style: normal;">So, which one I can use as the bond order=
that I want to use?</div><div style=3D"color: rgb(0, 0, 0); font-family: v=
erdana, helvetica, sans-serif; font-size: 16.363636016845703px; font-style:=
normal;"><br></div><div style=3D"color: rgb(0, 0, 0); font-family: verdana=
, helvetica, sans-serif; font-size: 16.363636016845703px; font-style: norma=
l;">Thank you. </div></div></div></div></div></div></div><div style=3D=
"font-family: verdana, helvetica, sans-serif; font-size: 12pt;"></div><div =
style=3D"font-family: verdana, helvetica, sans-serif; font-size: 12pt;"><br=
></div><div style=3D"font-family: verdana, helvetica, sans-serif; font-size=
:
12pt;">Sincerely yours,</div><div style=3D"font-family: verdana, helvetica=
, sans-serif; font-size: 12pt;">Meilani Kurniawati Wibowo (=E5=AE=B9=E7=BE=
=8E=E8=98=AD)<br><br></div><div style=3D"font-family: verdana, helvetica, s=
ans-serif; font-size: 16.363636016845703px; color: rgb(0, 0, 0); background=
-color: transparent; font-style: normal;"><br></div> <div style=3D"font-fa=
mily: verdana, helvetica, sans-serif; font-size: 12pt;"> <div style=3D"font=
-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"> <d=
iv dir=3D"ltr"> <font size=3D"2" face=3D"Arial"> <hr size=3D"1"> <b><span =
style=3D"font-weight:bold;">Dari:</span></b> Thomas Manz thomasamanz]*[gmai=
l.com <owner-chemistry,ccl.net><br> <b><span style=3D"font-weight: bo=
ld;">Kepada:</span></b> "Wibowo, Meilani Kurniawati " <piano_oz1=
989,yahoo.co.id> <br> <b><span style=3D"font-weight: bold;">Dikirim:</sp=
an></b> Sabtu, 23 Maret 2013 0:28<br> <b><span style=3D"font-weight: bold;"=
>Judul:</span></b> CCL:G: NBO - Bond
Order<br> </font> </div> <br><br>Sent to CCL by: Thomas Manz [thomasamanz^=
^gmail.com]<br>Dear Meilani Kurniawati Wibowo,<br><br>I recommend the spin-=
corrected Mayer bond order in the NAO basis,<br>which is accurate and relia=
ble for molecular systems.<br><br>The spin-corrected Mayer bond order is de=
fined by Equation (11) of the<br>article I. Mayer, "On Bond Orders and Vale=
nces in the Ab Initio<br>Quantum Chemical Theory," Int. J. Quant. Chem. Vol=
. 29, (1986) pp.<br>73-84. This equation is reproduced as Equations (44) an=
d (46) of the<br>review article I. Mayer, "Bond Order and Valence Indices: =
A Personal<br>Account," J. Comput. Chem. Vol. 28 (2007) pp. 204-221. Mayer =
applied<br>his definition using the basis set (Mulliken analysis) to comput=
e the<br>overlap matrix, but this leads to high basis set sensitivity.<br><=
br>The problem of high basis set sensitivity in Mulliken analysis was<br>re=
solved by Natural Population Analysis which generates Natural
Atomic<br>Orbitals (NAOs) as described in the article A.E. Reed, R.B. Wein=
stock,<br>and F. Weinhold, "Natural population analysis," J. Chem. Phys. Vo=
l. 83<br>(1985) pp. 735-746.<br><br>The spin-corrected Mayer bond order in =
the NAO basis uses Natural<br>Population Analysis to compute the overlap ma=
trices. It can be<br>computed as following:<br><br>1) add Pop=3DNBOread to =
the route line of the Gaussian input file<br>2) add the following line to t=
he bottom of file:<br><br>$NBO BNDIDX RESONANCE $END<br><br>(One blank line=
should occur before and after this line.)<br><br>3) After the jobs complet=
es, search the Gaussian output file for the<br>line "Wiberg bond index matr=
ix in the NAO basis:". Depending on the<br>type of job, this line may occur=
multiple times in the log file, so<br>you must be careful to identify the =
right ones. By default, Gaussian<br>performs population analysis on the fir=
st and last steps of a geometry<br>optimization. You want to use the
entry for the last geometry step,<br>which will appear near the bottom of =
the output file. If the geometry<br>does not change during the calculation =
(e.g., single-point or<br>frequency calculation), then the population analy=
sis will be performed<br>only once (unless you have requested a multi-part =
job).<br><br>For spin unpolarized systems: The spin-corrected Mayer bond or=
der in<br>the NAO basis equals the "Wiberg bond index in the NAO basis" so =
you<br>can just read the corresponding entry from the Gaussian output file.=
<br>(Do not multiply by two.)<br><br>For spin polarized systems: The spin-c=
orrected Mayer bond order in the<br>NAO basis =3D 2*W(alpha) + 2*W(beta), w=
here W(alpha) is the Wiberg bond<br>index in the NAO basis for the alpha sp=
in orbitals and W(beta) is the<br>Wiberg bond index in the NAO basis for th=
e beta spin orbitals.<br><br>For spin polarized systems NBO analysis is aut=
omatically performed three times:<br><br>first for the total density
matrix (ignore this part)<br><br><br>then for the spin up (alpha) density =
matrix in the section following the lines<br>******************************=
*********************<br> ******* Alpha spin or=
bitals *******<br> ****************************=
***********************<br>W(alpha) is the entry under "Wiberg bond index m=
atrix in the NAO basis:"<br><br><br> and finally for the spin down (beta) d=
ensity matrix in the section<br>following the lines<br> *******************=
********************************<br> ******* Be=
ta spin orbitals *******<br> ************=
***************************************<br><br>W(beta) is the entry under "=
Wiberg bond index matrix in the NAO basis:"<br><br><br>Example: The O2 mole=
cule. Since the ground state of the O2 molecule is<br>a spin triplet, this =
is a spin polarized calculation. Below is an<br>excerpt of lines
from the Gaussian output file:<br><br><br> *******************************=
********************<br> ******* Alpha spin orb=
itals *******<br> *****************************=
**********************<br><br>(deleted lines)<br><br> Wiberg bond index mat=
rix in the NAO basis:<br><br> Atom 1  =
; 2<br> ---- ------ ------<br> 1. =
O 0.0000 0.2560<br> 2. O 0.2560 0.0000=
<br><br><br>(more deleted lines)<br><br><br> ******************************=
*********************<br> ******* Beta sp=
in orbitals *******<br> ***********************=
****************************<br><br>(deleted lines)<br><br><br> Wiberg bond=
index matrix in the NAO basis:<br><br> Atom 1&n=
bsp; 2<br> ---- ------
------<br> 1. O 0.0000 0.7505<br> 2. =
O 0.7505 0.0000<br><br>(more delete lines)<br><br>So, the effe=
ctive bond order for the O2 molecule is: 2*0.2560 +<br>2*0.7505 =3D 2.013.<=
br>(Note: The Wiberg bond index is symmetric, so you can look for either<br=
>the entry (1,2) or the entry (2,1) to get the terms for the bond<br>betwee=
n atom 1 and atom 2.)<br><br>In my experience, this is one of the most reli=
able ways to compute<br>effective bond orders of molecular systems.<br><br>=
Sincerely,<br><br>Tom Manz<br><br>On Fri, Mar 22, 2013 at 2:13 AM, Meilani =
Kurniawati Wibowo<br>piano_oz1989() yahoo.co.id <owner-chemistry~!~ccl.n=
et> wrote:<br>><br>> Sent to CCL by: "Meilani Kurniawati Wibowo" [=
piano_oz1989_+_yahoo.co.id]<br>> Dear all,<br>><br>> How to determ=
ine the bond order from the Gaussian output file? What keyword I<br>> ha=
ve to add to get the value of bond order?<br>><br>> Thank
you.><br>><br><br><br><br>-=3D This is automatically added to each m=
essage by the mailing script =3D-<br>To recover the email address of the au=
thor of the message, please change<br>the strange characters on the top lin=
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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" <owner-chemistry[-]server.ccl.net>
To: CCL
Subject: CCL: Turbomole - IR intensities
Message-Id: <-48464-130325073635-8032-YaPvwcgYUwnO96o2pdInLA[-]server.ccl.net>
X-Original-From: Uwe Huniar <huniar/a\cosmologic.de>
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" <owner-chemistry::server.ccl.net>
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 <emilio.esposito : gmail.com>
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_
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From owner-chemistry@ccl.net Mon Mar 25 10:32:01 2013
From: "Nuno Alexandre Guerreiro Bandeira nuno.bandeira]*[ist.utl.pt" <owner-chemistry()server.ccl.net>
To: CCL
Subject: CCL:G: Bls: CCL:G: NBO - Bond Order
Message-Id: <-48466-130325100034-18514-4GyjGPRYmQSs2J3RR2gdPQ()server.ccl.net>
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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è˜)
>
> -------------------------
> 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
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mailto:CHEMISTRY-REQUEST|*|ccl.net
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http://server.ccl.net/chemistry/announcements/conferences/
[9]
http://www.ccl.net/chemistry/searchccl/index.shtml
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http://www.ccl.net/chemistry/aboutccl/instructions/
--=_0353bb87cf43d6e1c9a9cd9a961e0f5a
Content-Transfer-Encoding: quoted-printable
Content-Type: text/html; charset=UTF-8
<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN">
<html><body>
<p>Dear Meilani,</p>
<p> </p>
<p>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.</p>
<p>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.</p>
<p> </p>
<p>Em 2013-03-25 06:30, meilani wibowo piano_oz1989^-^yahoo.co.id escreveu:=
</p>
<blockquote type=3D"cite" style=3D"padding-left:5px; border-left:#1010ff 2p=
x solid; margin-left:5px; width:100%"><!-- html ignored --><!-- head ignore=
d --><!-- meta ignored -->
<div style=3D"color: #000; background-color: #fff; font-family: verdana, he=
lvetica, sans-serif; font-size: 12pt;">
<div style=3D"font-family: verdana, helvetica, sans-serif; font-size: 12pt;=
">Dear Tom Manz,</div>
<div style=3D"font-family: verdana, helvetica, sans-serif; font-size: 16.36=
3636016845703px; color: #000000; background-color: transparent; font-style:=
normal;">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:</div>
<div style=3D"background-color: transparent; color: #000000; font-size: 16=
=2E363636016845703px; font-style: normal;">
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal; background-color: tran=
sparent;">Wiberg bond index matrix in the NAO basis: &=
nbsp; =
</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal; background-color: tran=
sparent;"> Atom 1 2 &n=
bsp; 3 4 5 &=
nbsp; 6 7 8 =
9</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal; background-color: tran=
sparent;"> ---- ------ ------ ------ -=
----- ------ ------ ------ ------ ------</div=
>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal; background-color: tran=
sparent;"> 1. S 0.0000 0.8921 0.0030 &n=
bsp;0.0025 0.0067 1.1434 1.1494 0.0005 0.0008=
</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal; background-color: tran=
sparent;"> 2. C 0.8921 0.0000 0.8882 &n=
bsp;0.8840 1.0009 0.0593 0.0603 0.0023 0.0022=
</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal; background-color: tran=
sparent;"> 3. H 0.0030 0.8882 0.0000 &n=
bsp;0.0013 0.0030 0.0080 0.0007 0.0002 0.0071=
</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal; background-color: tran=
sparent;"> 4. H 0.0025 0.8840 0.0013 &n=
bsp;0.0000 0.0032 0.0007 0.0017 0.0073 0.0003=
</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal; background-color: tran=
sparent;"> 5. C 0.0067 1.0009 0.0030 &n=
bsp;0.0032 0.0000 0.0051 0.0089 0.8782 0.8677=
</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal; background-color: tran=
sparent;"> 6. O 1.1434 0.0593 0.0080 &n=
bsp;0.0007 0.0051 0.0000 0.1161 0.0002 0.0019=
</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal; background-color: tran=
sparent;"> 7. O 1.1494 0.0603 0.0007 &n=
bsp;0.0017 0.0089 0.1161 0.0000 0.0001 0.0004=
</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal; background-color: tran=
sparent;"> 8. H 0.0005 0.0023 0.0002 &n=
bsp;0.0073 0.8782 0.0002 0.0001 0.0000 0.0009=
</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal; background-color: tran=
sparent;"> 9. H 0.0008 0.0022 0.0071 &n=
bsp;0.0003 0.8677 0.0019 0.0004 0.0009 0.0000=
</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal; background-color: tran=
sparent;"> 10. C 0.0081 0.0107 0.0005 0=
=2E0006 1.0431 0.0016 0.0019 0.0041 0.0041</d=
iv>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal; background-color: tran=
sparent;"> 11. N 0.0018 0.0145 0.0002 0=
=2E0003 0.0301 0.0005 0.0014 0.0174 0.0172</d=
iv>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal; background-color: tran=
sparent;"> 12. F 0.0174 0.0015 0.0001 0=
=2E0002 0.0008 0.0051 0.0052 0.0008 0.0000</d=
iv>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal; background-color: tran=
sparent;"> 13. F 0.0168 0.0041 0.0001 0=
=2E0005 0.0002 0.0030 0.0032 0.0001 0.0000</d=
iv>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal; background-color: tran=
sparent;"> 14. B 0.7928 0.0172 0.0002 0=
=2E0071 0.0008 0.0765 0.0763 0.0006 0.0002</d=
iv>
<div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;">Wiberg bond index, To=
tals by atom:  =
; &nb=
sp; </div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> A=
tom 1</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> -=
--- ------</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 1.  =
;S 4.0355</div>
<div style=3D"color: #000000; font-size: 16.363636016845703px; font-style: =
normal;"> 2. C 3.8372</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 3.  =
;H 0.9126</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 4.  =
;H 0.9097</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 5.  =
;C 3.8488</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 6.  =
;O 1.4214</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 7.  =
;O 1.4255</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 8.  =
;H 0.9129</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 9.  =
;H 0.9028</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 10. C &n=
bsp;3.9878</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 11. N &n=
bsp;2.9963</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 12. F &n=
bsp;0.8066</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 13. F &n=
bsp;0.8183</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 14. B &n=
bsp;2.4902</div>
<div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;">Atom-atom overlap-wei=
ghted NAO bond order: &nbs=
p; </d=
iv>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> A=
tom 1 2 3 &nb=
sp; 4 5 6 &n=
bsp; 7 8 9</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> -=
--- ------ ------ ------ ------ ------ ------=
------ ------ ------</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 1.  =
;S 0.0000 0.7514 0.0046 -0.0018 0.0064 0.9380=
0.9407 -0.0014 -0.0038</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 2.  =
;C 0.7514 0.0000 0.7577 0.7521 0.8805 -0.0454=
-0.0406 0.0083 0.0088</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 3.  =
;H 0.0046 0.7577 0.0000 0.0080 0.0058 0=
=2E0035 0.0008 -0.0017 0.0032</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 4.  =
;H -0.0018 0.7521 0.0080 0.0000 0.0087 0.0008=
0.0004 0.0033 -0.0019</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 5.  =
;C 0.0064 0.8805 0.0058 0.0087 0.0000 -0.0076=
0.0003 0.7421 0.7389</div>
<div style=3D"color: #000000; font-size: 16.363636016845703px; font-style: =
normal;"> 6. O 0.9380 -0.0454 0.0035 0=
=2E0008 -0.0076 0.0000 -0.0295 0.0002 0.0029</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 7.  =
;O 0.9407 -0.0406 0.0008 0.0004 0.0003 -0.0295 &nbs=
p;0.0000 0.0000 0.0000</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 8.  =
;H -0.0014 0.0083 -0.0017 0.0033 0.7421 0.0002 &nbs=
p;0.0000 0.0000 0.0051</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 9.  =
;H -0.0038 0.0088 0.0032 -0.0019 0.7389 0.0029 &nbs=
p;0.0000 0.0051 0.0000</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 10. C &n=
bsp;0.0063 0.0123 -0.0052 -0.0054 0.9359 -0.0012 -0.0008 =
0.0057 0.0061</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 11. N -0=
=2E0007 -0.0007 0.0004 0.0004 -0.0061 0.0000 0.0000=
0.0015 0.0015</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 12. F -0=
=2E0125 -0.0007 -0.0002 0.0000 -0.0038 -0.0001 0.0000 0=
=2E0000 0.0000</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 13. F -0=
=2E0155 -0.0005 -0.0001 0.0000 -0.0002 0.0037 0.0036 &nbs=
p;0.0001 0.0000</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 14. B &n=
bsp;0.7219 -0.0098 0.0020 0.0007 0.0038 -0.0267 -0.0238 &=
nbsp;0.0019 0.0001</div>
<div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;">Atom-atom overlap-wei=
ghted NAO bond order, Totals by atom: &n=
bsp; </div>
<div style=3D"color: #000000; font-size: 16.363636016845703px; font-style: =
normal;"> Atom 1</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> -=
--- ------</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 1.  =
;S 3.3337</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 2.  =
;C 3.0733</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 3.  =
;H 0.7789</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 4.  =
;H 0.7653</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 5.  =
;C 3.3048</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 6.  =
;O 0.8387</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 7.  =
;O 0.8511</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 8.  =
;H 0.7649</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 9.  =
;H 0.7608</div>
<div style=3D"color: #000000; font-size: 16.363636016845703px; font-style: =
normal;"> 10. C 2.8482</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 11. N &n=
bsp;1.8906</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 12. F &n=
bsp;0.7088</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 13. F &n=
bsp;0.7207</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 14. B &n=
bsp;2.1532</div>
<div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;">MO bond order: =
&nbs=
p; &n=
bsp; </div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> A=
tom 1 2 3 &nb=
sp; 4 5 6 &n=
bsp; 7 8 9</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> -=
--- ------ ------ ------ ------ ------ ------=
------ ------ ------</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 1.  =
;S 0.0000 -0.3279 -0.0599 0.0205 -0.0394 1.2500 0=
=2E2436 0.0026 -0.0084</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 2.  =
;C -0.3279 0.0000 0.1806 -0.7709 0.4446 0.3510 &nbs=
p;0.3754 0.0446 0.0374</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 3.  =
;H -0.0599 0.1806 0.0000 0.0319 0.0271 -0.0580 &nbs=
p;0.0127 -0.0089 0.0681</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 4.  =
;H 0.0205 -0.7709 0.0319 0.0000 -0.0045 0.0153 -0=
=2E0160 0.0698 -0.0125</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 5.  =
;C -0.0394 0.4446 0.0271 -0.0045 0.0000 0.0190 -0=
=2E0200 1.5704 0.7094</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 6.  =
;O 1.2500 0.3510 -0.0580 0.0153 0.0190 0.0000=
0.1702 -0.0145 -0.0152</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 7.  =
;O 0.2436 0.3754 0.0127 -0.0160 -0.0200 0.1702 &nbs=
p;0.0000 -0.0098 -0.0206</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 8.  =
;H 0.0026 0.0446 -0.0089 0.0698 1.5704 -0.0145 -0=
=2E0098 0.0000 0.0464</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 9.  =
;H -0.0084 0.0374 0.0681 -0.0125 0.7094 -0.0152 -0.0206 &=
nbsp;0.0464 0.0000</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 10. C -0=
=2E0427 0.1353 -0.0208 -0.0324 -0.3956 0.0704 0.1137 &nbs=
p;0.0913 0.0401</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 11. N &n=
bsp;0.0252 0.1849 0.0266 0.0149 0.0976 -0.0433 -0=
=2E0501 -0.0697 0.0703</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 12. F &n=
bsp;0.4597 -0.0378 -0.0022 -0.0106 0.0145 -0.1574 -0.0836 -0.0036 -0=
=2E0009</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 13. F &n=
bsp;0.2408 -0.0989 -0.0060 0.0269 0.0038 -0.0915 -0.0324 =
0.0122 0.0021</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;"> 14. B -0=
=2E4692 -0.0299 -0.0115 -0.0058 -0.0105 0.1343 0.0146 -0.0001 -=
0.0053</div>
<div>
<div>MO atomic valencies: =
 =
; &nb=
sp;</div>
<div> Atom 1</div>
<div> ---- ------</div>
<div> 1. S 1.2951</div>
<div> 2. C 0.4885</div>
<div> 3. H 0.1796</div>
<div> 4. H -0.6733</div>
<div> 5. C 2.4164</div>
<div> 6. O 1.6301</div>
<div> 7. O 0.6978</div>
<div> 8. H 1.7307</div>
<div> 9. H 0.9111</div>
<div> 10. C 1.2951</div>
<div> 11. N 1.6250</div>
<div> 12. F 0.9728</div>
<div> 13. F -0.1667</div>
<div> 14. B 0.3665</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;">So, which one I can u=
se as the bond order that I want to use?</div>
<div style=3D"color: #000000; font-family: verdana, helvetica, sans-serif; =
font-size: 16.363636016845703px; font-style: normal;">Thank you. </div=
>
</div>
</div>
</div>
</div>
</div>
</div>
<div style=3D"font-family: verdana, helvetica, sans-serif; font-size: 12pt;=
">Sincerely yours,</div>
<div style=3D"font-family: verdana, helvetica, sans-serif; font-size: 12pt;=
">Meilani Kurniawati Wibowo (=E5=AE=B9=E7=BE=8E=E8=98=AD)<br /><br /></div>
<div style=3D"font-family: verdana, helvetica, sans-serif; font-size: 12pt;=
">
<div style=3D"font-size: 12pt;">
<div dir=3D"ltr"><hr size=3D"1" /><span style=3D"font-family: Arial; font-s=
ize: x-small;"><strong><span style=3D"font-weight: bold;">Dari:</span></str=
ong> Thomas Manz thomasamanz]*[gmail.com <br /><strong><span style=3D"font-=
weight: bold;">Kepada:</span></strong> "Wibowo, Meilani Kurniawati " <br />=
<strong><span style=3D"font-weight: bold;">Dikirim:</span></strong> Sabtu, =
23 Maret 2013 0:28<br /><strong><span style=3D"font-weight: bold;">Judul:</=
span></strong> CCL:G: NBO - Bond Order<br /></span></div>
<br /><br />Sent to CCL by: Thomas Manz [thomasamanz^^gmail.com]<br />Dear =
Meilani Kurniawati Wibowo,<br /><br />I recommend the spin-corrected Mayer =
bond order in the NAO basis,<br />which is accurate and reliable for molecu=
lar systems.<br /><br />The spin-corrected Mayer bond order is defined by E=
quation (11) of the<br />article I. Mayer, "On Bond Orders and Valences in =
the Ab Initio<br />Quantum Chemical Theory," Int. J. Quant. Chem. Vol. 29, =
(1986) pp.<br />73-84. This equation is reproduced as Equations (44) and (4=
6) of the<br />review article I. Mayer, "Bond Order and Valence Indices: A =
Personal<br />Account," J. Comput. Chem. Vol. 28 (2007) pp. 204-221. Mayer =
applied<br />his definition using the basis set (Mulliken analysis) to comp=
ute the<br />overlap matrix, but this leads to high basis set sensitivity=
=2E<br /><br />The problem of high basis set sensitivity in Mulliken analys=
is was<br />resolved by Natural Population Analysis which generates Natural=
Atomic<br />Orbitals (NAOs) as described in the article A.E. Reed, R.B. We=
instock,<br />and F. Weinhold, "Natural population analysis," J. Chem. Phys=
=2E Vol. 83<br />(1985) pp. 735-746.<br /><br />The spin-corrected Mayer bo=
nd order in the NAO basis uses Natural<br />Population Analysis to compute =
the overlap matrices. It can be<br />computed as following:<br /><br />1) a=
dd Pop=3DNBOread to the route line of the Gaussian input file<br />2) add t=
he following line to the bottom of file:<br /><br />$NBO BNDIDX RESONANCE $=
END<br /><br />(One blank line should occur before and after this line.)<br=
/><br />3) After the jobs completes, search the Gaussian output file for t=
he<br />line "Wiberg bond index matrix in the NAO basis:". Depending on the=
<br />type of job, this line may occur multiple times in the log file, so<b=
r />you must be careful to identify the right ones. By default, Gaussian<br=
/>performs population analysis on the first and last steps of a geometry<b=
r />optimization. You want to use the entry for the last geometry step,<br =
/>which will appear near the bottom of the output file. If the geometry<br =
/>does not change during the calculation (e.g., single-point or<br />freque=
ncy calculation), then the population analysis will be performed<br />only =
once (unless you have requested a multi-part job).<br /><br />For spin unpo=
larized systems: The spin-corrected Mayer bond order in<br />the NAO basis =
equals the "Wiberg bond index in the NAO basis" so you<br />can just read t=
he corresponding entry from the Gaussian output file.<br />(Do not multiply=
by two.)<br /><br />For spin polarized systems: The spin-corrected Mayer b=
ond order in the<br />NAO basis =3D 2*W(alpha) + 2*W(beta), where W(alpha) =
is the Wiberg bond<br />index in the NAO basis for the alpha spin orbitals =
and W(beta) is the<br />Wiberg bond index in the NAO basis for the beta spi=
n orbitals.<br /><br />For spin polarized systems NBO analysis is automatic=
ally performed three times:<br /><br />first for the total density matrix (=
ignore this part)<br /><br /><br />then for the spin up (alpha) density mat=
rix in the section following the lines<br />*******************************=
********************<br /> ******* Alpha spin or=
bitals *******<br /> ***************************=
************************<br />W(alpha) is the entry under "Wiberg bond inde=
x matrix in the NAO basis:"<br /><br /><br /> and finally for the spin down=
(beta) density matrix in the section<br />following the lines<br /> ******=
*********************************************<br /> ******* &n=
bsp; Beta spin orbitals *******<br =
/> ***************************************************<br /><br />W(beta) i=
s the entry under "Wiberg bond index matrix in the NAO basis:"<br /><br /><=
br />Example: The O2 molecule. Since the ground state of the O2 molecule is=
<br />a spin triplet, this is a spin polarized calculation. Below is an<br =
/>excerpt of lines from the Gaussian output file:<br /><br /><br /> *******=
********************************************<br /> ******* &nb=
sp; Alpha spin orbitals *******<br /> ***=
************************************************<br /><br />(deleted lines)=
<br /><br /> Wiberg bond index matrix in the NAO basis:<br /><br /> &=
nbsp; Atom 1 2<br /> ---- ---=
--- ------<br /> 1. O 0.0000 0.2560<br />&nbs=
p; 2. O 0.2560 0.0000<br /><br /><br />(more deleted line=
s)<br /><br /><br /> ***************************************************<br=
/> ******* Beta spin orbitals  =
; *******<br /> *********************************************=
******<br /><br />(deleted lines)<br /><br /><br /> Wiberg bond index matri=
x in the NAO basis:<br /><br /> Atom 1 &nbs=
p; 2<br /> ---- ------ ------<br /> 1. =
; O 0.0000 0.7505<br /> 2. O 0.7505 0=
=2E0000<br /><br />(more delete lines)<br /><br />So, the effective bond or=
der for the O2 molecule is: 2*0.2560 +<br />2*0.7505 =3D 2.013.<br />(Note:=
The Wiberg bond index is symmetric, so you can look for either<br />the en=
try (1,2) or the entry (2,1) to get the terms for the bond<br />between ato=
m 1 and atom 2.)<br /><br />In my experience, this is one of the most relia=
ble ways to compute<br />effective bond orders of molecular systems.<br /><=
br />Sincerely,<br /><br />Tom Manz<br /><br />On Fri, Mar 22, 2013 at 2:13=
AM, Meilani Kurniawati Wibowo<br />piano_oz1989() yahoo.co.id wrote:<br />=
><br />> Sent to CCL by: "Meilani Kurniawati Wibowo" [piano_oz1989_+_=
yahoo.co.id]<br />> Dear all,<br />><br />> How to determine the b=
ond order from the Gaussian output file? What keyword I<br />> have to a=
dd to get the value of bond order?<br />><br />> Thank you.><br />=
><br /><br /><br /><br />-=3D This is automatically added to each messag=
e by the mailing script =3D-<br />To recover the email address of the autho=
r of the message, please change<br />the strange characters on the top line=
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--=_0353bb87cf43d6e1c9a9cd9a961e0f5a--
From owner-chemistry@ccl.net Mon Mar 25 12:12:00 2013
From: "Alex Allardyce aallardyce++chemaxon.com" <owner-chemistry:_:server.ccl.net>
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 <aallardyce#,#chemaxon.com>
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
<html><head><style type=3D'text/css'>p { margin: 0; }</style></head><body><=
div style=3D'font-family: arial,helvetica,sans-serif; font-size: 12pt; colo=
r: #000000'><style>p { margin: 0; }</style><div style=3D"font-family: arial=
,helvetica,sans-serif; font-size: 12pt; color: #000000"><h1 style=3D"margin=
: 0px;"></h1><h1 style=3D"margin: 0px;"></h1><p><font color=3D"#202020" fac=
e=3D"Helvetica" size=3D"3"><span style=3D"line-height: 26px; font-weight: n=
ormal;">Excuse cross postings</span></font><font color=3D"#202020" face=3D"=
Helvetica" size=3D"3"><span style=3D"line-height: 26px; font-weight: normal=
;"><br></span></font><font color=3D"#202020" face=3D"Helvetica" size=3D"3">=
<span style=3D"line-height: 26px; font-weight: normal;">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 (</span><span style=3D"font-we=
ight: normal; line-height: 26px;">www.catamaranresort.com/)</span></font><s=
pan style=3D"font-weight: normal; line-height: 26px; color: rgb(32, 32, 32)=
; font-family: Helvetica; font-size: medium;">, on Mission Bay, San Diego, =
CA.</span></p><p><font color=3D"#202020" face=3D"Helvetica" size=3D"3"><spa=
n style=3D"line-height: 26px; font-weight: normal;"><br></span></font><span=
style=3D"color: rgb(32, 32, 32); font-family: Helvetica; font-size: medium=
; line-height: 26px; font-weight: normal;">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.</span> <font color=3D"#=
202020" face=3D"Helvetica" size=3D"3"><span style=3D"line-height: 26px; fon=
t-weight: normal;"><br></span></font></p><p><font color=3D"#202020" face=3D=
"Helvetica" size=3D"3"><span style=3D"line-height: 26px; font-weight: norma=
l;"><br></span></font></p><p><font color=3D"#202020" face=3D"Helvetica" siz=
e=3D"3"><span style=3D"line-height: 26px; font-weight: normal;">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.</span></font><font color=3D"#202020" face=
=3D"Helvetica" size=3D"3"><span style=3D"line-height: 26px; font-weight: no=
rmal;"><br></span></font><font color=3D"#202020" face=3D"Helvetica" size=3D=
"3"><span style=3D"line-height: 26px; font-weight: normal;"><br></span></fo=
nt></p><p><font color=3D"#202020" face=3D"Helvetica" size=3D"3"><span style=
=3D"line-height: 26px; font-weight: normal;">Oral abstract submission deadl=
ine is May 15th, 2013 and for poster abstracts, September 1st. To find out =
more visit the <a href=3D"http://www.chemaxon.com/events/ugm-san-diego-2013=
/#overview" target=3D"_blank">meeting page</a> and to submit an abstract pl=
ease <a href=3D"http://www.chemaxon.com/events/ugm-san-diego-2013-registrat=
ion/" target=3D"_blank">register</a>.</span></font><font color=3D"#202020" =
face=3D"Helvetica" size=3D"3"><span style=3D"line-height: 26px; font-weight=
: normal;"><br></span></font><font color=3D"#202020" face=3D"Helvetica" siz=
e=3D"3"><span style=3D"line-height: 26px; font-weight: normal;"><br></span>=
</font></p><p><font color=3D"#202020" face=3D"Helvetica" size=3D"3"><span s=
tyle=3D"line-height: 26px; font-weight: normal;">To review the archives of =
previous meetings, including original presentations (slides and video), and=
meeting reports from Yvonne Martin and Wendy Warr <a href=3D"http://www.ch=
emaxon.com/ugm-archive/" target=3D"_blank">visit the UGM archive</a>.</span=
></font><br></p><p><font color=3D"#202020" face=3D"Helvetica" size=3D"3"><s=
pan style=3D"line-height: 26px; font-weight: normal;"><br></span></font></p=
><p><font color=3D"#202020" face=3D"Helvetica" size=3D"3"><span style=3D"li=
ne-height: 26px; font-weight: normal;">BR</span></font></p><p><font color=
=3D"#202020" face=3D"Helvetica" size=3D"3"><span style=3D"line-height: 26px=
; font-weight: normal;">Alex</span></font></p><br><div style=3D"color: rgb(=
0, 0, 0); font-family: arial, helvetica, sans-serif; font-size: 12pt;"><spa=
n></span>Alex <span id=3D"DWT241" class=3D"ZmSearchResult"><span id=3D"DWT2=
43" class=3D"ZmSearchResult">Allardyce</span></span><br><font style=3D"colo=
r: rgb(102, 102, 102);" size=3D"1">Marketing Dir.</font><br><font style=3D"=
color: rgb(153, 102, 51);" size=3D"2">ChemAxon Ltd</font><br><font size=3D"=
2"><font style=3D"color: rgb(102, 102, 102);" size=3D"1">Z=C3=A1hony u. 7. =
Building HX, Budapest, 1031 Hungary</font><br><span class=3D"Object" id=3D"=
OBJ_PREFIX_DWT244_com_zimbra_url"><span class=3D"Object" id=3D"OBJ_PREFIX_D=
WT245_com_zimbra_url"><a target=3D"_blank" href=3D"http://www.chemaxon.com/=
">http://www.chemaxon.com</a></span></span></font><br><font style=3D"color:=
rgb(102, 102, 102);" size=3D"2">Tel: +<span class=3D"undefined" id=3D"OBJ_=
PREFIX_DWT246_com_zimbra_phone"><a href=3D"callto:361%20453%200435" target=
=3D"_blank">361 453 0435</a></span><br>Fax: +<span class=3D"undefined" id=
=3D"OBJ_PREFIX_DWT247_com_zimbra_phone"><a href=3D"callto:361%204532659" ta=
rget=3D"_blank">361 4532659</a></span><br><span class=3D"Object" id=3D"OBJ_=
PREFIX_DWT248_com_zimbra_email"><span class=3D"Object" id=3D"OBJ_PREFIX_DWT=
249_com_zimbra_email">mailto:aa:_:chemaxon.com</span></span></font><span></sp=
an><br></div></div></div></body></html>
------=_Part_25379_147853902.1364223209611--
From owner-chemistry@ccl.net Mon Mar 25 17:19:00 2013
From: "Amarendra Nath Maity anmaity{}gmail.com" <owner-chemistry(!)server.ccl.net>
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" <anmaity-.-gmail.com>
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" <owner-chemistry[#]server.ccl.net>
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" <wcanon : ciq.uchile.cl>
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" <owner-chemistry- -server.ccl.net>
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" <walter.canon:+:usach.cl>
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" <owner-chemistry+/-server.ccl.net>
To: CCL
Subject: CCL: Webinar on collaboration with CROs
Message-Id: <-48471-130325181130-11450-8UBvoV/Hs7aRqAksO07kdA+/-server.ccl.net>
X-Original-From: Jesse Gordon <jesse.gordon:+:dotmatics.com>
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
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http://www.dotmatics-mail.com/click-18A.asp?txtZip=Web2&id=1001
April 17th: 5PM PDT/8PM EDT/1AM GST/2AM/CEST
http://www.dotmatics-mail.com/click-18A.asp?txtZip=Web3&id=1001
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For more information about the Dotmatics Platform please visit:
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To request a free trial visit:
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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!
The Dotmatics Team
* Email: marketing!=!dotmatics.com
* Phone US East: +1 781 281 2330
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* Phone Europe: +44(0)1279 654 123
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* Phone China: +86 21 5999 0301
* Dotmatics Limited, The Old Monastery, Windhill, CB23 8EP, Bishops
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Learn more about Dotmatics:
http://www.dotmatics-mail.com/click-18A.asp?txtZip=About&id=1001
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