From owner-chemistry@ccl.net Fri Dec 30 07:37:00 2011 From: "Stephen W Holman stephen.holman-,-manchester.ac.uk" To: CCL Subject: CCL:G: Severe error 2070 message, Gaussian 09 Message-Id: <-46090-111230062129-25888-xO0k5m/3CknINWK+Neqa5g::server.ccl.net> X-Original-From: "Stephen W Holman" Date: Fri, 30 Dec 2011 06:21:27 -0500 Sent to CCL by: "Stephen W Holman" [stephen.holman*|*manchester.ac.uk] Dear all, I am new to the area of computational chemistry and am beginning to use Gaussian 09 in my studies of gas-phase ion chemistry in the mass spectrometer. I am attempting to optimise the geometry of the ionic product of a gas-phase reaction, using Gaussview 5 as a GUI for Gaussian 09 and the default settings for the program. When I submit the job, I obtain a message saying that the job can not run because of severe error 2070. Can anybody explain what this error means (I have had a look online and can not find anything useful) and how to prevent it from happening? Happy to share further information offline. Best wishes, Stephen Holman From owner-chemistry@ccl.net Fri Dec 30 08:12:00 2011 From: "Johannes Poms poms[]student.tugraz.at" To: CCL Subject: CCL:G: Gaussian TDDFT calculations Ir(ppy)3 an Iridium complex for OLEDs Message-Id: <-46091-111230062642-25890-rXdqdtMnKkLZzJg9IdbP4A[-]server.ccl.net> X-Original-From: Johannes Poms Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Fri, 30 Dec 2011 12:26:50 +0100 MIME-Version: 1.0 Sent to CCL by: Johannes Poms [poms|student.tugraz.at] > Sent to CCL by: "Enrico D Ortenzio" [enrico.dortenzio/a\hotmail.it] > Hello, > i'm new in computational chemistry and i'm learning to use Gaussian03. > For simplest calculations, i.e for smallest molecules, there is no problem... > but when I try to do TDDFT calculations on bigger molecules such as > poly(p-phenylene vinylene)or Iridium complexes such as Ir(ppy)3 i get > the following error: > > severe error message 2070 > Post your full input/error log Normally this is just the generic error message "Severe error message #2070 The processing of the last link ended abnormally. All processing has been aborted." So the actual error is in the link before this message! And the next time please post your request just once best Johannes From owner-chemistry@ccl.net Fri Dec 30 08:46:00 2011 From: "Sharath Nagaraju sharathnu2008!^!gmail.com" To: CCL Subject: CCL:G: Gaussian segmentation violation Message-Id: <-46092-111230080821-8634-g+bOJAsHUFZje39bJoPcpg]-[server.ccl.net> X-Original-From: "Sharath Nagaraju" Date: Fri, 30 Dec 2011 08:08:20 -0500 Sent to CCL by: "Sharath Nagaraju" [sharathnu2008{=}gmail.com] > "Sharath Nagaraju sharathnu2008|,|gmail.com" wrote: > > Sent to CCL by: "Sharath Nagaraju" [sharathnu2008_._gmail.com] > Hi, > I installed g09 and i tried to run few test files in com folder. But i am getting following error in the log file > Executing Gaussian => > "/usr/local/g09/g09" "/home/sharath/te2.com" > Gaussian Submission Complete. > File: /home/sharath/te2.com > Error: segmentation violation > rax 0000000000000028, rbx 0000000000000028, rcx 0000000070738ee0 > rdx 0000000000000028, rsp 00007fff9dc7b498, rbp 0000000000000000 > rsi 0000000000000009, rdi 0000000000000028, r8 0000000000000028 > r9 000000007073c0e0, r10 00000000707383a0, r11 0000000000000008 > r12 0000000000000000, r13 00002b20c177a268, r14 00002b20c1621ba8 > r15 00002b20c1621a68 > --- traceback not available > Gaussian Job Completed (PID = 3bb8, status = 256. > > > > i would like to rectify it > > Problem has been resolved. Its to do with using AMD version of G09 in Intel Processor computer. From owner-chemistry@ccl.net Fri Dec 30 09:22:00 2011 From: "cina foroutan canyslopus-#-yahoo.co.uk" To: CCL Subject: CCL:G: Severe error 2070 message, Gaussian 09 Message-Id: <-46093-111230091233-27617-0jtokRp/jbtQJvYadJjo0Q###server.ccl.net> X-Original-From: cina foroutan Content-Type: multipart/alternative; boundary="-146335258-1917648818-1325254346=:42985" Date: Fri, 30 Dec 2011 14:12:26 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: cina foroutan [canyslopus~!~yahoo.co.uk] ---146335258-1917648818-1325254346=:42985 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi,=0A=0AWhen your link dies soon after submitting your job there should be= a simple error in your input file. 2070 simply means an error, this is not= a code for a particular error. The real error is written "and explained a = bit" in your log/output file.=0ACheck that file to see what is the real sou= rce of error. Without the log/output file and/or input file nobody can tell= you what is the exact error.=0A=0AGood luck,=0ACina Foroutan-Nejad, Ph. D.= =0Ahttp://independent.academia.edu/CinaForoutanNejad=0A=0A=0A=0A___________= _____________________=0A From: "Stephen W Holman stephen.holman-,-mancheste= r.ac.uk" =0ATo: "Foroutan-Nejad, Cina " =0ASent: Friday, 30 December 2011, 14:51=0ASubject: = CCL:G: Severe error 2070 message, Gaussian 09=0A =0A=0ASent to CCL by: "Ste= phen W Holman" [stephen.holman*|*manchester.ac.uk]=0ADear all,=0A=0AI am ne= w to the area of computational chemistry and am beginning to use Gaussian 0= 9 in my studies of gas-phase ion chemistry in the mass spectrometer.=A0 I a= m attempting to optimise the geometry of the ionic product of a gas-phase r= eaction, using Gaussview 5 as a GUI for Gaussian 09 and the default setting= s for the program.=A0 When I submit the job, I obtain a message saying that= the job can not run because of severe error 2070.=0A=0ACan anybody explain= what this error means (I have had a look online and can not find anything = useful) and how to prevent it from happening?=A0 Happy to share further inf= ormation offline.=0A=0ABest wishes,=0AStephen Holman=0A=0A=0A=0A-=3D This i= s automatically added to each message by the mailing script =3D-=0ATo recov= er the email address of the author of the message, please change=0Athe stra= nge characters on the top line to the ~!~ sign. You can also=0Alook up the X-= Original-From: line in the mail header.=0A=0AE-mail to subscribers: CHEMIST= RY~!~ccl.net or use:=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_me= ssage=0A=0A=0A=A0= =A0 =A0=0A=0ASubscribe/Uns= ubscribe: =0A=A0 =A0 =A0=0A=0A==0A=0AJob: http://www= .ccl.net/jobs =0AConferences: http://server.ccl.net/chemistry/announcements= /conferences/=0A=0ASearch Messages: http://www.ccl.net/chemistry/searchccl/= index.shtml=0A=0A=0A= =A0 =A0 =A0=0A=0ARTFI: http://www.ccl.net/c= hemistry/aboutccl/instructions/ ---146335258-1917648818-1325254346=:42985 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hi,
=
When your link dies soon after submitting= your job there should be a simple error in your input file. 2070 simply me= ans an error, this is not a code for a particular error. The real error is = written "and explained a bit" in your log/output file.
Check that file to see what is the real source of error. Without the log= /output file and/or input file nobody can tell you what is the exact error.=

Good luck,
=
Cina Foroutan-Nejad, Ph. D.
http://indepe= ndent.academia.edu/CinaForoutanNejad

From: "Stephen W H= olman stephen.holman-,-manchester.ac.uk" <owner-chemistry~!~ccl.net> To: "Foroutan-Nejad, Cin= a " <canyslopus~!~yahoo.co.uk>
Sent: Friday, 30 December 2011, 14:51
Subject: CCL:G: Severe error 2070 mes= sage, Gaussian 09

Sent to CCL by: "Stephen W Holman" [s= tephen.holman*|*manchester.ac.uk]
Dear all,

I am new to the area = of computational chemistry and am beginning to use Gaussian 09 in my studie= s of gas-phase ion chemistry in the mass spectrometer.  I am attemptin= g to optimise the geometry of the ionic product of a gas-phase reaction, us= ing Gaussview 5 as a GUI for Gaussian 09 and the default settings for the program.  When I submit the job, I obtain a message saying that the j= ob can not run because of severe error 2070.

Can anybody explain wha= t this error means (I have had a look online and can not find anything usef= ul) and how to prevent it from happening?  Happy to share further info= rmation offline.

Best wishes,
Stephen Holman



-=3D = This is automatically added to each message by the mailing script =3D-
T= o recover the email address of the author of the message, please change
=
look = up the X-Original-From: line in the mail header.

E-mail to subscribe= rs: CHEMISTRY~!~ccl.net or use:
      http://www.ccl.= net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST~!~ccl.net or use
      <= a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message" target=3D"_blank= ">http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsu= bscribe:
      http://www.ccl.net/chemistry/sub_unsub.sh= tml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conf= erences: http://server.ccl.net/chemistry/announcements/confer= ences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml  &nbs= p;   htt= p://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/che= mistry/aboutccl/instructions/




= ---146335258-1917648818-1325254346=:42985-- From owner-chemistry@ccl.net Fri Dec 30 11:26:00 2011 From: "Enrico D Ortenzio enrico.dortenzio||hotmail.it" To: CCL Subject: CCL:G: REPLY TO Johannes Poms severe error message 2070 - input/error log Message-Id: <-46094-111230091213-27240-M3wTSdQeb4nERTqA4i74Pg(_)server.ccl.net> X-Original-From: "Enrico D Ortenzio" Date: Fri, 30 Dec 2011 09:12:12 -0500 Sent to CCL by: "Enrico D Ortenzio" [enrico.dortenzio]^[hotmail.it] Entering Link 1 = C:\G03W\l1.exe PID= 2392. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.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, 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., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003 30-Dec-2011 ********************************************* %chk=C:\Users\Enrico D\Desktop\Gaussian\Results\iRIDIUM OLED1.chk Default route: MaxDisk=4gb ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- iRIDIUM OLED.mol ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.3806 2.6323 -1.9424 C -5.0324 1.5169 -1.2458 C -3.5598 1.0948 -1.221 C -2.6222 1.7957 -1.9066 C -2.9988 3.0666 -2.6769 C -4.3005 3.4627 -2.6872 C -3.0125 -0.1194 -0.4335 C -3.7516 -0.9662 0.3189 C -3.018 -2.099 1.0668 C -1.6673 -2.1971 0.9585 C -0.9071 -1.1922 0.0749 N -1.5692 -0.283 -0.5554 C -1.6034 3.4927 -0.5875 C -2.4835 -1.4536 -2.759 N -0.6297 2.6399 -0.7019 C 0.648 2.8509 -0.0432 C 0.9131 3.9638 0.6714 C -0.1967 5.0191 0.8168 C -1.398 4.7882 0.23 C -2.9235 -2.3121 -3.7166 C -2.3584 -2.2239 -5.1545 C -1.4177 -1.2904 -5.4625 C -0.9371 -0.3301 -4.3637 C -1.4359 -0.3895 -3.1227 C 1.6077 1.6899 -0.2413 C 0.1143 0.7455 -4.5487 C 0.7753 0.985 -5.702 C 1.8606 2.0715 -5.7009 C 2.1046 2.7522 -4.5538 C 1.2782 2.4254 -3.2838 N 0.3631 1.5009 -3.3292 C 1.9577 -0.5534 -1.2793 C 1.1158 0.7065 -1.0171 C 3.194 -0.658 -0.7151 C 3.7517 0.4846 0.1653 C 3.0064 1.599 0.3812 Ir -0.764 0.995 -1.7816 H -6.4052 2.9376 -1.9769 H -5.7724 0.9449 -0.7241 H -2.2524 3.6305 -3.1929 H -4.5819 4.35 -3.213 H -4.8122 -0.8543 0.3924 H -3.5633 -2.7945 1.664 H -1.1363 -2.9652 1.4801 H 0.1587 -1.2457 -0.0217 H -2.5438 3.3019 -1.0613 H -2.8668 -1.516 -1.7617 H 1.8712 4.112 1.1266 H -0.0262 5.9172 1.3739 H -2.1965 5.4957 0.3319 H -3.661 -3.0499 -3.4775 H -2.7108 -2.8947 -5.9079 H -1.0189 -1.2296 -6.4552 H 0.5501 0.4312 -6.5926 H 2.4161 2.2856 -6.5886 H 2.8611 3.5083 -4.5265 H 1.4598 2.9586 -2.3778 H 1.5784 -1.3403 -1.8977 H 3.7829 -1.5386 -0.8807 H 4.7258 0.3981 0.6037 H 3.3872 2.3995 0.9821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- ---------------------- ---- ! Name Definition Value Derivative Info. ! ---------------------------------------------------------------------------- ---- ! R1 R(1,2) 1.3604 estimate D2E/DX2 ! ! R2 R(1,6) 1.5527 estimate D2E/DX2 ! ! R3 R(1,38) 1.0697 estimate D2E/DX2 ! ! R4 R(2,3) 1.5321 estimate D2E/DX2 ! ! R5 R(2,39) 1.071 estimate D2E/DX2 ! ! R6 R(3,4) 1.3566 estimate D2E/DX2 ! ! R7 R(3,7) 1.5472 estimate D2E/DX2 ! ! R8 R(4,5) 1.5331 estimate D2E/DX2 ! ! R9 R(4,37) 2.0272 estimate D2E/DX2 ! ! R10 R(5,6) 1.3607 estimate D2E/DX2 ! ! R11 R(5,40) 1.0683 estimate D2E/DX2 ! ! R12 R(5,46) 1.6949 estimate D2E/DX2 ! ! R13 R(6,41) 1.0691 estimate D2E/DX2 ! ! R14 R(7,8) 1.3526 estimate D2E/DX2 ! ! R15 R(7,12) 1.4576 estimate D2E/DX2 ! ! R16 R(7,47) 1.9328 estimate D2E/DX2 ! ! R17 R(8,9) 1.543 estimate D2E/DX2 ! ! R18 R(8,42) 1.069 estimate D2E/DX2 ! ! R19 R(9,10) 1.3586 estimate D2E/DX2 ! ! R20 R(9,43) 1.0666 estimate D2E/DX2 ! ! R21 R(10,11) 1.539 estimate D2E/DX2 ! ! R22 R(10,44) 1.0696 estimate D2E/DX2 ! ! R23 R(11,12) 1.2893 estimate D2E/DX2 ! ! R24 R(11,45) 1.0715 estimate D2E/DX2 ! ! R25 R(12,37) 1.9456 estimate D2E/DX2 ! ! R26 R(13,15) 1.2994 estimate D2E/DX2 ! ! R27 R(13,19) 1.5456 estimate D2E/DX2 ! ! R28 R(13,46) 1.0702 estimate D2E/DX2 ! ! R29 R(14,20) 1.3593 estimate D2E/DX2 ! ! R30 R(14,24) 1.5369 estimate D2E/DX2 ! ! R31 R(14,47) 1.0702 estimate D2E/DX2 ! ! R32 R(15,16) 1.4529 estimate D2E/DX2 ! ! R33 R(15,37) 1.9722 estimate D2E/DX2 ! ! R34 R(16,17) 1.3489 estimate D2E/DX2 ! ! R35 R(16,25) 1.5193 estimate D2E/DX2 ! ! R36 R(17,18) 1.5383 estimate D2E/DX2 ! ! R37 R(17,48) 1.071 estimate D2E/DX2 ! ! R38 R(18,19) 1.3568 estimate D2E/DX2 ! ! R39 R(18,49) 1.0705 estimate D2E/DX2 ! ! R40 R(19,50) 1.0717 estimate D2E/DX2 ! ! R41 R(20,21) 1.5475 estimate D2E/DX2 ! ! R42 R(20,51) 1.0702 estimate D2E/DX2 ! ! R43 R(21,22) 1.3606 estimate D2E/DX2 ! ! R44 R(21,52) 1.0685 estimate D2E/DX2 ! ! R45 R(22,23) 1.5364 estimate D2E/DX2 ! ! R46 R(22,53) 1.0715 estimate D2E/DX2 ! ! R47 R(23,24) 1.3388 estimate D2E/DX2 ! ! R48 R(23,26) 1.5154 estimate D2E/DX2 ! ! R49 R(24,37) 2.0413 estimate D2E/DX2 ! ! R50 R(25,33) 1.3457 estimate D2E/DX2 ! ! R51 R(25,36) 1.5337 estimate D2E/DX2 ! ! R52 R(26,27) 1.3507 estimate D2E/DX2 ! ! R53 R(26,31) 1.4559 estimate D2E/DX2 ! ! R54 R(27,28) 1.5357 estimate D2E/DX2 ! ! R55 R(27,54) 1.0726 estimate D2E/DX2 ! ! R56 R(28,29) 1.356 estimate D2E/DX2 ! ! R57 R(28,55) 1.0688 estimate D2E/DX2 ! ! R58 R(29,30) 1.55 estimate D2E/DX2 ! ! R59 R(29,56) 1.0699 estimate D2E/DX2 ! ! R60 R(30,31) 1.3016 estimate D2E/DX2 ! ! R61 R(30,57) 1.0668 estimate D2E/DX2 ! ! R62 R(31,37) 1.9802 estimate D2E/DX2 ! ! R63 R(32,33) 1.5378 estimate D2E/DX2 ! ! R64 R(32,34) 1.363 estimate D2E/DX2 ! ! R65 R(32,58) 1.0703 estimate D2E/DX2 ! ! R66 R(33,37) 2.0497 estimate D2E/DX2 ! ! R67 R(34,35) 1.5465 estimate D2E/DX2 ! ! R68 R(34,59) 1.0722 estimate D2E/DX2 ! ! R69 R(35,36) 1.3579 estimate D2E/DX2 ! ! R70 R(35,60) 1.0717 estimate D2E/DX2 ! ! R71 R(36,61) 1.0709 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4028 estimate D2E/DX2 ! ! A2 A(2,1,38) 119.7164 estimate D2E/DX2 ! ! A3 A(6,1,38) 119.8808 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.6984 estimate D2E/DX2 ! ! A5 A(1,2,39) 120.6975 estimate D2E/DX2 ! ! A6 A(3,2,39) 120.6041 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.9153 estimate D2E/DX2 ! ! A8 A(2,3,7) 124.3625 estimate D2E/DX2 ! ! A9 A(4,3,7) 114.7205 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.8268 estimate D2E/DX2 ! ! A11 A(3,4,37) 113.4707 estimate D2E/DX2 ! ! A12 A(5,4,37) 125.702 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.6936 estimate D2E/DX2 ! ! A14 A(4,5,40) 120.5715 estimate D2E/DX2 ! ! A15 A(6,5,40) 120.7347 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.4083 estimate D2E/DX2 ! ! A17 A(1,6,41) 119.7809 estimate D2E/DX2 ! ! A18 A(5,6,41) 119.8107 estimate D2E/DX2 ! ! A19 A(3,7,8) 125.5309 estimate D2E/DX2 ! ! A20 A(3,7,12) 113.3131 estimate D2E/DX2 ! ! A21 A(8,7,12) 121.1523 estimate D2E/DX2 ! ! A22 A(7,8,9) 117.9999 estimate D2E/DX2 ! ! A23 A(7,8,42) 120.9875 estimate D2E/DX2 ! ! A24 A(9,8,42) 121.0126 estimate D2E/DX2 ! ! A25 A(8,9,10) 119.1476 estimate D2E/DX2 ! ! A26 A(8,9,43) 120.4666 estimate D2E/DX2 ! ! A27 A(10,9,43) 120.3855 estimate D2E/DX2 ! ! A28 A(9,10,11) 119.3219 estimate D2E/DX2 ! ! A29 A(9,10,44) 120.4347 estimate D2E/DX2 ! ! A30 A(11,10,44) 120.2434 estimate D2E/DX2 ! ! A31 A(10,11,12) 119.1749 estimate D2E/DX2 ! ! A32 A(10,11,45) 120.6965 estimate D2E/DX2 ! ! A33 A(12,11,45) 120.1282 estimate D2E/DX2 ! ! A34 A(7,12,11) 123.1438 estimate D2E/DX2 ! ! A35 A(7,12,37) 112.8782 estimate D2E/DX2 ! ! A36 A(11,12,37) 123.9731 estimate D2E/DX2 ! ! A37 A(15,13,19) 119.8079 estimate D2E/DX2 ! ! A38 A(15,13,46) 120.165 estimate D2E/DX2 ! ! A39 A(19,13,46) 120.0265 estimate D2E/DX2 ! ! A40 A(20,14,24) 119.421 estimate D2E/DX2 ! ! A41 A(20,14,47) 120.2466 estimate D2E/DX2 ! ! A42 A(24,14,47) 120.3318 estimate D2E/DX2 ! ! A43 A(13,15,16) 121.5845 estimate D2E/DX2 ! ! A44 A(13,15,37) 122.9947 estimate D2E/DX2 ! ! A45 A(16,15,37) 115.4178 estimate D2E/DX2 ! ! A46 A(15,16,17) 122.1973 estimate D2E/DX2 ! ! A47 A(15,16,25) 112.6696 estimate D2E/DX2 ! ! A48 A(17,16,25) 125.1292 estimate D2E/DX2 ! ! A49 A(16,17,18) 118.3124 estimate D2E/DX2 ! ! A50 A(16,17,48) 121.0061 estimate D2E/DX2 ! ! A51 A(18,17,48) 120.6815 estimate D2E/DX2 ! ! A52 A(17,18,19) 118.7603 estimate D2E/DX2 ! ! A53 A(17,18,49) 120.6506 estimate D2E/DX2 ! ! A54 A(19,18,49) 120.5887 estimate D2E/DX2 ! ! A55 A(13,19,18) 119.2802 estimate D2E/DX2 ! ! A56 A(13,19,50) 120.3064 estimate D2E/DX2 ! ! A57 A(18,19,50) 120.4134 estimate D2E/DX2 ! ! A58 A(14,20,21) 120.0268 estimate D2E/DX2 ! ! A59 A(14,20,51) 120.0711 estimate D2E/DX2 ! ! A60 A(21,20,51) 119.9022 estimate D2E/DX2 ! ! A61 A(20,21,22) 120.1277 estimate D2E/DX2 ! ! A62 A(20,21,52) 119.9297 estimate D2E/DX2 ! ! A63 A(22,21,52) 119.9421 estimate D2E/DX2 ! ! A64 A(21,22,23) 118.8954 estimate D2E/DX2 ! ! A65 A(21,22,53) 120.3955 estimate D2E/DX2 ! ! A66 A(23,22,53) 120.7089 estimate D2E/DX2 ! ! A67 A(22,23,24) 121.2422 estimate D2E/DX2 ! ! A68 A(22,23,26) 124.9835 estimate D2E/DX2 ! ! A69 A(24,23,26) 113.7742 estimate D2E/DX2 ! ! A70 A(14,24,23) 120.2671 estimate D2E/DX2 ! ! A71 A(14,24,37) 122.5808 estimate D2E/DX2 ! ! A72 A(23,24,37) 117.1464 estimate D2E/DX2 ! ! A73 A(16,25,33) 113.7478 estimate D2E/DX2 ! ! A74 A(16,25,36) 124.6431 estimate D2E/DX2 ! ! A75 A(33,25,36) 121.6044 estimate D2E/DX2 ! ! A76 A(23,26,27) 124.7231 estimate D2E/DX2 ! ! A77 A(23,26,31) 112.6166 estimate D2E/DX2 ! ! A78 A(27,26,31) 122.6545 estimate D2E/DX2 ! ! A79 A(26,27,28) 118.0791 estimate D2E/DX2 ! ! A80 A(26,27,54) 120.974 estimate D2E/DX2 ! ! A81 A(28,27,54) 120.9468 estimate D2E/DX2 ! ! A82 A(27,28,29) 118.877 estimate D2E/DX2 ! ! A83 A(27,28,55) 120.5585 estimate D2E/DX2 ! ! A84 A(29,28,55) 120.5642 estimate D2E/DX2 ! ! A85 A(28,29,30) 119.4286 estimate D2E/DX2 ! ! A86 A(28,29,56) 120.2363 estimate D2E/DX2 ! ! A87 A(30,29,56) 120.335 estimate D2E/DX2 ! ! A88 A(29,30,31) 119.7359 estimate D2E/DX2 ! ! A89 A(29,30,57) 119.9793 estimate D2E/DX2 ! ! A90 A(31,30,57) 120.2847 estimate D2E/DX2 ! ! A91 A(26,31,30) 121.1905 estimate D2E/DX2 ! ! A92 A(26,31,37) 115.1377 estimate D2E/DX2 ! ! A93 A(30,31,37) 123.6666 estimate D2E/DX2 ! ! A94 A(33,32,34) 119.2669 estimate D2E/DX2 ! ! A95 A(33,32,58) 120.4544 estimate D2E/DX2 ! ! A96 A(34,32,58) 120.2788 estimate D2E/DX2 ! ! A97 A(25,33,32) 119.7939 estimate D2E/DX2 ! ! A98 A(25,33,37) 116.5769 estimate D2E/DX2 ! ! A99 A(32,33,37) 123.6281 estimate D2E/DX2 ! ! A100 A(32,34,35) 120.4016 estimate D2E/DX2 ! ! A101 A(32,34,59) 119.8201 estimate D2E/DX2 ! ! A102 A(35,34,59) 119.7781 estimate D2E/DX2 ! ! A103 A(34,35,36) 119.9281 estimate D2E/DX2 ! ! A104 A(34,35,60) 120.0676 estimate D2E/DX2 ! ! A105 A(36,35,60) 120.0042 estimate D2E/DX2 ! ! A106 A(25,36,35) 118.99 estimate D2E/DX2 ! ! A107 A(25,36,61) 120.5127 estimate D2E/DX2 ! ! A108 A(35,36,61) 120.4961 estimate D2E/DX2 ! ! A109 A(4,37,12) 85.3513 estimate D2E/DX2 ! ! A110 A(4,37,15) 76.5114 estimate D2E/DX2 ! ! A111 A(4,37,24) 85.7372 estimate D2E/DX2 ! ! A112 A(4,37,31) 111.8774 estimate D2E/DX2 ! ! A113 A(4,37,33) 156.8132 estimate D2E/DX2 ! ! A114 A(12,37,15) 103.3567 estimate D2E/DX2 ! ! A115 A(12,37,24) 80.3468 estimate D2E/DX2 ! ! A116 A(12,37,31) 153.6289 estimate D2E/DX2 ! ! A117 A(12,37,33) 92.9824 estimate D2E/DX2 ! ! A118 A(15,37,24) 161.4038 estimate D2E/DX2 ! ! A119 A(15,37,31) 100.1379 estimate D2E/DX2 ! ! A120 A(15,37,33) 81.4165 estimate D2E/DX2 ! ! A121 A(24,37,31) 81.2091 estimate D2E/DX2 ! ! A122 A(24,37,33) 116.8366 estimate D2E/DX2 ! ! A123 A(31,37,33) 78.7821 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.4324 estimate D2E/DX2 ! ! D2 D(6,1,2,39) 179.5235 estimate D2E/DX2 ! ! D3 D(38,1,2,3) 179.5284 estimate D2E/DX2 ! ! D4 D(38,1,2,39) -0.5156 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.5265 estimate D2E/DX2 ! ! D6 D(2,1,6,41) -178.6023 estimate D2E/DX2 ! ! D7 D(38,1,6,5) -178.4343 estimate D2E/DX2 ! ! D8 D(38,1,6,41) 1.4368 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -1.6877 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 177.8283 estimate D2E/DX2 ! ! D11 D(39,2,3,4) 178.3563 estimate D2E/DX2 ! ! D12 D(39,2,3,7) -2.1277 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 2.6934 estimate D2E/DX2 ! ! D14 D(2,3,4,37) -177.5269 estimate D2E/DX2 ! ! D15 D(7,3,4,5) -176.8667 estimate D2E/DX2 ! ! D16 D(7,3,4,37) 2.913 estimate D2E/DX2 ! ! D17 D(2,3,7,8) 0.597 estimate D2E/DX2 ! ! D18 D(2,3,7,12) -178.7095 estimate D2E/DX2 ! ! D19 D(4,3,7,8) -179.8602 estimate D2E/DX2 ! ! D20 D(4,3,7,12) 0.8334 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -1.5607 estimate D2E/DX2 ! ! D22 D(3,4,5,40) 178.2847 estimate D2E/DX2 ! ! D23 D(37,4,5,6) 178.6881 estimate D2E/DX2 ! ! D24 D(37,4,5,40) -1.4665 estimate D2E/DX2 ! ! D25 D(3,4,37,12) -4.3163 estimate D2E/DX2 ! ! D26 D(3,4,37,15) -109.259 estimate D2E/DX2 ! ! D27 D(3,4,37,24) 76.3234 estimate D2E/DX2 ! ! D28 D(3,4,37,31) 155.0742 estimate D2E/DX2 ! ! D29 D(3,4,37,33) -91.0337 estimate D2E/DX2 ! ! D30 D(5,4,37,12) 175.4508 estimate D2E/DX2 ! ! D31 D(5,4,37,15) 70.508 estimate D2E/DX2 ! ! D32 D(5,4,37,24) -103.9096 estimate D2E/DX2 ! ! D33 D(5,4,37,31) -25.1587 estimate D2E/DX2 ! ! D34 D(5,4,37,33) 88.7334 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -0.5564 estimate D2E/DX2 ! ! D36 D(4,5,6,41) 179.5725 estimate D2E/DX2 ! ! D37 D(40,5,6,1) 179.5984 estimate D2E/DX2 ! ! D38 D(40,5,6,41) -0.2727 estimate D2E/DX2 ! ! D39 D(3,7,8,9) -178.1978 estimate D2E/DX2 ! ! D40 D(3,7,8,42) 1.8514 estimate D2E/DX2 ! ! D41 D(12,7,8,9) 1.058 estimate D2E/DX2 ! ! D42 D(12,7,8,42) -178.8928 estimate D2E/DX2 ! ! D43 D(3,7,12,11) 176.4774 estimate D2E/DX2 ! ! D44 D(3,7,12,37) -4.2992 estimate D2E/DX2 ! ! D45 D(8,7,12,11) -2.8631 estimate D2E/DX2 ! ! D46 D(8,7,12,37) 176.3603 estimate D2E/DX2 ! ! D47 D(7,8,9,10) 0.7724 estimate D2E/DX2 ! ! D48 D(7,8,9,43) -179.433 estimate D2E/DX2 ! ! D49 D(42,8,9,10) -179.2769 estimate D2E/DX2 ! ! D50 D(42,8,9,43) 0.5178 estimate D2E/DX2 ! ! D51 D(8,9,10,11) -1.0349 estimate D2E/DX2 ! ! D52 D(8,9,10,44) 179.0599 estimate D2E/DX2 ! ! D53 D(43,9,10,11) 179.1703 estimate D2E/DX2 ! ! D54 D(43,9,10,44) -0.7349 estimate D2E/DX2 ! ! D55 D(9,10,11,12) -0.6063 estimate D2E/DX2 ! ! D56 D(9,10,11,45) 179.6381 estimate D2E/DX2 ! ! D57 D(44,10,11,12) 179.2991 estimate D2E/DX2 ! ! D58 D(44,10,11,45) -0.4565 estimate D2E/DX2 ! ! D59 D(10,11,12,7) 2.5514 estimate D2E/DX2 ! ! D60 D(10,11,12,37) -176.5859 estimate D2E/DX2 ! ! D61 D(45,11,12,7) -177.6916 estimate D2E/DX2 ! ! D62 D(45,11,12,37) 3.1711 estimate D2E/DX2 ! ! D63 D(7,12,37,4) 4.6629 estimate D2E/DX2 ! ! D64 D(7,12,37,15) 79.6027 estimate D2E/DX2 ! ! D65 D(7,12,37,24) -81.793 estimate D2E/DX2 ! ! D66 D(7,12,37,31) -127.9971 estimate D2E/DX2 ! ! D67 D(7,12,37,33) 161.4832 estimate D2E/DX2 ! ! D68 D(11,12,37,4) -176.1211 estimate D2E/DX2 ! ! D69 D(11,12,37,15) -101.1813 estimate D2E/DX2 ! ! D70 D(11,12,37,24) 97.423 estimate D2E/DX2 ! ! D71 D(11,12,37,31) 51.2189 estimate D2E/DX2 ! ! D72 D(11,12,37,33) -19.3009 estimate D2E/DX2 ! ! D73 D(19,13,15,16) 1.9121 estimate D2E/DX2 ! ! D74 D(19,13,15,37) -177.4276 estimate D2E/DX2 ! ! D75 D(46,13,15,16) -178.3742 estimate D2E/DX2 ! ! D76 D(46,13,15,37) 2.2861 estimate D2E/DX2 ! ! D77 D(15,13,19,18) 0.1582 estimate D2E/DX2 ! ! D78 D(15,13,19,50) -179.8245 estimate D2E/DX2 ! ! D79 D(46,13,19,18) -179.5559 estimate D2E/DX2 ! ! D80 D(46,13,19,50) 0.4614 estimate D2E/DX2 ! ! D81 D(24,14,20,21) 0.6983 estimate D2E/DX2 ! ! D82 D(24,14,20,51) -179.3042 estimate D2E/DX2 ! ! D83 D(47,14,20,21) -179.5631 estimate D2E/DX2 ! ! D84 D(47,14,20,51) 0.4344 estimate D2E/DX2 ! ! D85 D(20,14,24,23) -1.6299 estimate D2E/DX2 ! ! D86 D(20,14,24,37) 177.4768 estimate D2E/DX2 ! ! D87 D(47,14,24,23) 178.6317 estimate D2E/DX2 ! ! D88 D(47,14,24,37) -2.2616 estimate D2E/DX2 ! ! D89 D(13,15,16,17) -2.9201 estimate D2E/DX2 ! ! D90 D(13,15,16,25) 176.3928 estimate D2E/DX2 ! ! D91 D(37,15,16,17) 176.4667 estimate D2E/DX2 ! ! D92 D(37,15,16,25) -4.2204 estimate D2E/DX2 ! ! D93 D(13,15,37,4) -3.9612 estimate D2E/DX2 ! ! D94 D(13,15,37,12) -85.762 estimate D2E/DX2 ! ! D95 D(13,15,37,24) 13.7487 estimate D2E/DX2 ! ! D96 D(13,15,37,31) 106.3048 estimate D2E/DX2 ! ! D97 D(13,15,37,33) -176.8073 estimate D2E/DX2 ! ! D98 D(16,15,37,4) 176.6616 estimate D2E/DX2 ! ! D99 D(16,15,37,12) 94.8608 estimate D2E/DX2 ! ! D100 D(16,15,37,24) -165.6285 estimate D2E/DX2 ! ! D101 D(16,15,37,31) -73.0725 estimate D2E/DX2 ! ! D102 D(16,15,37,33) 3.8155 estimate D2E/DX2 ! ! D103 D(15,16,17,18) 1.6733 estimate D2E/DX2 ! ! D104 D(15,16,17,48) -178.2869 estimate D2E/DX2 ! ! D105 D(25,16,17,18) -177.5515 estimate D2E/DX2 ! ! D106 D(25,16,17,48) 2.4883 estimate D2E/DX2 ! ! D107 D(15,16,25,33) 1.8669 estimate D2E/DX2 ! ! D108 D(15,16,25,36) -177.3515 estimate D2E/DX2 ! ! D109 D(17,16,25,33) -178.844 estimate D2E/DX2 ! ! D110 D(17,16,25,36) 1.9376 estimate D2E/DX2 ! ! D111 D(16,17,18,19) 0.3859 estimate D2E/DX2 ! ! D112 D(16,17,18,49) -179.8662 estimate D2E/DX2 ! ! D113 D(48,17,18,19) -179.6538 estimate D2E/DX2 ! ! D114 D(48,17,18,49) 0.0941 estimate D2E/DX2 ! ! D115 D(17,18,19,13) -1.2918 estimate D2E/DX2 ! ! D116 D(17,18,19,50) 178.6909 estimate D2E/DX2 ! ! D117 D(49,18,19,13) 178.9601 estimate D2E/DX2 ! ! D118 D(49,18,19,50) -1.0572 estimate D2E/DX2 ! ! D119 D(14,20,21,22) 0.1994 estimate D2E/DX2 ! ! D120 D(14,20,21,52) -179.5363 estimate D2E/DX2 ! ! D121 D(51,20,21,22) -179.7981 estimate D2E/DX2 ! ! D122 D(51,20,21,52) 0.4662 estimate D2E/DX2 ! ! D123 D(20,21,22,23) -0.2637 estimate D2E/DX2 ! ! D124 D(20,21,22,53) 179.6084 estimate D2E/DX2 ! ! D125 D(52,21,22,23) 179.4719 estimate D2E/DX2 ! ! D126 D(52,21,22,53) -0.6559 estimate D2E/DX2 ! ! D127 D(21,22,23,24) -0.6749 estimate D2E/DX2 ! ! D128 D(21,22,23,26) 179.135 estimate D2E/DX2 ! ! D129 D(53,22,23,24) 179.4534 estimate D2E/DX2 ! ! D130 D(53,22,23,26) -0.7367 estimate D2E/DX2 ! ! D131 D(22,23,24,14) 1.5922 estimate D2E/DX2 ! ! D132 D(22,23,24,37) -177.5619 estimate D2E/DX2 ! ! D133 D(26,23,24,14) -178.2376 estimate D2E/DX2 ! ! D134 D(26,23,24,37) 2.6083 estimate D2E/DX2 ! ! D135 D(22,23,26,27) -0.8766 estimate D2E/DX2 ! ! D136 D(22,23,26,31) 179.9837 estimate D2E/DX2 ! ! D137 D(24,23,26,27) 178.9457 estimate D2E/DX2 ! ! D138 D(24,23,26,31) -0.194 estimate D2E/DX2 ! ! D139 D(14,24,37,4) -69.3227 estimate D2E/DX2 ! ! D140 D(14,24,37,12) 16.6771 estimate D2E/DX2 ! ! D141 D(14,24,37,15) -86.5779 estimate D2E/DX2 ! ! D142 D(14,24,37,31) 177.7462 estimate D2E/DX2 ! ! D143 D(14,24,37,33) 105.1351 estimate D2E/DX2 ! ! D144 D(23,24,37,4) 109.8103 estimate D2E/DX2 ! ! D145 D(23,24,37,12) -164.1899 estimate D2E/DX2 ! ! D146 D(23,24,37,15) 92.5551 estimate D2E/DX2 ! ! D147 D(23,24,37,31) -3.1208 estimate D2E/DX2 ! ! D148 D(23,24,37,33) -75.7319 estimate D2E/DX2 ! ! D149 D(16,25,33,32) -178.4094 estimate D2E/DX2 ! ! D150 D(16,25,33,37) 1.2375 estimate D2E/DX2 ! ! D151 D(36,25,33,32) 0.8356 estimate D2E/DX2 ! ! D152 D(36,25,33,37) -179.5174 estimate D2E/DX2 ! ! D153 D(16,25,36,35) 177.7168 estimate D2E/DX2 ! ! D154 D(16,25,36,61) -1.9029 estimate D2E/DX2 ! ! D155 D(33,25,36,35) -1.4432 estimate D2E/DX2 ! ! D156 D(33,25,36,61) 178.9371 estimate D2E/DX2 ! ! D157 D(23,26,27,28) -177.1305 estimate D2E/DX2 ! ! D158 D(23,26,27,54) 2.76 estimate D2E/DX2 ! ! D159 D(31,26,27,28) 1.9263 estimate D2E/DX2 ! ! D160 D(31,26,27,54) -178.1833 estimate D2E/DX2 ! ! D161 D(23,26,31,30) 176.8607 estimate D2E/DX2 ! ! D162 D(23,26,31,37) -2.3386 estimate D2E/DX2 ! ! D163 D(27,26,31,30) -2.2995 estimate D2E/DX2 ! ! D164 D(27,26,31,37) 178.5012 estimate D2E/DX2 ! ! D165 D(26,27,28,29) -0.5549 estimate D2E/DX2 ! ! D166 D(26,27,28,55) 179.2756 estimate D2E/DX2 ! ! D167 D(54,27,28,29) 179.5546 estimate D2E/DX2 ! ! D168 D(54,27,28,55) -0.6149 estimate D2E/DX2 ! ! D169 D(27,28,29,30) -0.4896 estimate D2E/DX2 ! ! D170 D(27,28,29,56) 179.5205 estimate D2E/DX2 ! ! D171 D(55,28,29,30) 179.6799 estimate D2E/DX2 ! ! D172 D(55,28,29,56) -0.31 estimate D2E/DX2 ! ! D173 D(28,29,30,31) 0.1888 estimate D2E/DX2 ! ! D174 D(28,29,30,57) -179.7221 estimate D2E/DX2 ! ! D175 D(56,29,30,31) -179.8213 estimate D2E/DX2 ! ! D176 D(56,29,30,57) 0.2678 estimate D2E/DX2 ! ! D177 D(29,30,31,26) 1.1405 estimate D2E/DX2 ! ! D178 D(29,30,31,37) -179.7305 estimate D2E/DX2 ! ! D179 D(57,30,31,26) -178.9489 estimate D2E/DX2 ! ! D180 D(57,30,31,37) 0.1801 estimate D2E/DX2 ! ! D181 D(26,31,37,4) -78.9063 estimate D2E/DX2 ! ! D182 D(26,31,37,12) 48.9221 estimate D2E/DX2 ! ! D183 D(26,31,37,15) -158.3303 estimate D2E/DX2 ! ! D184 D(26,31,37,24) 2.8636 estimate D2E/DX2 ! ! D185 D(26,31,37,33) 122.6246 estimate D2E/DX2 ! ! D186 D(30,31,37,4) 101.9167 estimate D2E/DX2 ! ! D187 D(30,31,37,12) -130.2548 estimate D2E/DX2 ! ! D188 D(30,31,37,15) 22.4928 estimate D2E/DX2 ! ! D189 D(30,31,37,24) -176.3133 estimate D2E/DX2 ! ! D190 D(30,31,37,33) -56.5524 estimate D2E/DX2 ! ! D191 D(34,32,33,25) 0.2405 estimate D2E/DX2 ! ! D192 D(34,32,33,37) -179.3802 estimate D2E/DX2 ! ! D193 D(58,32,33,25) -179.7632 estimate D2E/DX2 ! ! D194 D(58,32,33,37) 0.6161 estimate D2E/DX2 ! ! D195 D(33,32,34,35) -0.7295 estimate D2E/DX2 ! ! D196 D(33,32,34,59) 179.137 estimate D2E/DX2 ! ! D197 D(58,32,34,35) 179.2742 estimate D2E/DX2 ! ! D198 D(58,32,34,59) -0.8593 estimate D2E/DX2 ! ! D199 D(25,33,37,4) -20.7473 estimate D2E/DX2 ! ! D200 D(25,33,37,12) -105.9007 estimate D2E/DX2 ! ! D201 D(25,33,37,15) -2.8342 estimate D2E/DX2 ! ! D202 D(25,33,37,24) 173.4118 estimate D2E/DX2 ! ! D203 D(25,33,37,31) 99.3711 estimate D2E/DX2 ! ! D204 D(32,33,37,4) 158.8847 estimate D2E/DX2 ! ! D205 D(32,33,37,12) 73.7313 estimate D2E/DX2 ! ! D206 D(32,33,37,15) 176.7978 estimate D2E/DX2 ! ! D207 D(32,33,37,24) -6.9562 estimate D2E/DX2 ! ! D208 D(32,33,37,31) -80.9969 estimate D2E/DX2 ! ! D209 D(32,34,35,36) 0.1169 estimate D2E/DX2 ! ! D210 D(32,34,35,60) -179.8004 estimate D2E/DX2 ! ! D211 D(59,34,35,36) -179.7497 estimate D2E/DX2 ! ! D212 D(59,34,35,60) 0.333 estimate D2E/DX2 ! ! D213 D(34,35,36,25) 0.9309 estimate D2E/DX2 ! ! D214 D(34,35,36,61) -179.4493 estimate D2E/DX2 ! ! D215 D(60,35,36,25) -179.1518 estimate D2E/DX2 ! ! D216 D(60,35,36,61) 0.468 estimate D2E/DX2 ! ---------------------------------------------------------------------------- ---- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 366 maximum allowed number of steps= 366. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24IrN3 Framework group C1[X(C33H24IrN3)] Deg. of freedom 177 Full point group C1 NOp 1 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 6 0 3.567904 -2.253393 -2.381794 2 6 0 3.577979 -2.096578 -1.030528 3 6 0 2.385965 -1.404845 -0.361244 4 6 0 1.353910 -0.925171 -1.099605 5 6 0 1.320843 -1.115490 -2.620480 6 6 0 2.364257 -1.748133 -3.222539 7 6 0 2.238934 -1.201109 1.165468 8 6 0 3.135502 -1.590421 2.100373 9 6 0 2.792354 -1.336601 3.583135 10 6 0 1.607130 -0.751536 3.897276 11 6 0 0.648970 -0.335629 2.767042 12 7 0 0.995540 -0.540188 1.542156 13 6 0 -0.398653 -2.512048 -1.360619 14 6 0 2.571724 1.497132 0.888649 15 7 0 -0.952025 -1.650543 -0.560597 16 6 0 -2.290349 -1.852842 -0.032497 17 6 0 -3.050423 -2.909584 -0.386135 18 6 0 -2.453262 -3.947066 -1.352305 19 6 0 -1.187011 -3.765221 -1.804314 20 6 0 3.428224 2.552255 0.861423 21 6 0 3.070233 3.819461 0.048584 22 6 0 1.896600 3.882180 -0.636876 23 6 0 0.945427 2.676447 -0.592243 24 6 0 1.258213 1.570292 0.094049 25 6 0 -2.702959 -0.768369 0.948247 26 6 0 -0.399892 2.604901 -1.286203 27 6 0 -0.941179 3.601552 -2.019739 28 6 0 -2.346636 3.389818 -2.601306 29 6 0 -2.981740 2.214713 -2.367858 30 6 0 -2.271584 1.117654 -1.534326 31 7 0 -1.077392 1.335416 -1.064586 32 6 0 -2.034706 1.340395 2.105353 33 6 0 -1.776022 0.192851 1.114839 34 6 0 -3.202925 1.364310 2.807059 35 6 0 -4.264438 0.259324 2.597623 36 6 0 -4.032905 -0.743360 1.711627 37 77 0 -0.061288 0.015299 0.006010 38 1 0 4.395196 -2.727288 -2.866784 39 1 0 4.402257 -2.450068 -0.445236 40 1 0 0.493008 -0.760077 -3.194695 41 1 0 2.356476 -1.896537 -4.281250 42 1 0 4.054510 -2.059131 1.820138 43 1 0 3.474975 -1.619584 4.352336 44 1 0 1.341764 -0.579618 4.919054 45 1 0 -0.293817 0.122182 2.989944 46 1 0 0.598333 -2.353105 -1.715580 47 1 0 2.812570 0.621738 1.455305 48 1 0 -4.044991 -3.025681 -0.006027 49 1 0 -3.024235 -4.798947 -1.659392 50 1 0 -0.737378 -4.482328 -2.461681 51 1 0 4.350910 2.508065 1.401905 52 1 0 3.748039 4.645084 0.022228 53 1 0 1.641549 4.759962 -1.196017 54 1 0 -0.405757 4.515326 -2.189792 55 1 0 -2.817324 4.156817 -3.178016 56 1 0 -3.964494 2.047000 -2.756177 57 1 0 -2.761344 0.188172 -1.349083 58 1 0 -1.306411 2.112434 2.243337 59 1 0 -3.386520 2.152702 3.510205 60 1 0 -5.182526 0.285125 3.149888 61 1 0 -4.765376 -1.508352 1.552994 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1309462 0.1155067 0.1031387 Sorry for multilpe posting. Enrico D'Ortenzio ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Sent to CCL by: Johannes Poms [poms|student.tugraz.at] > Sent to CCL by: "Enrico D Ortenzio" [enrico.dortenzio/a\hotmail.it] > Hello, > i'm new in computational chemistry and i'm learning to use Gaussian03. > For simplest calculations, i.e for smallest molecules, there is no problem... > but when I try to do TDDFT calculations on bigger molecules such as > poly(p-phenylene vinylene)or Iridium complexes such as Ir(ppy)3 i get > the following error: > > severe error message 2070 > Post your full input/error log Normally this is just the generic error message "Severe error message #2070 The processing of the last link ended abnormally. All processing has been aborted." So the actual error is in the link before this message! And the next time please post your request just once best Johannes From owner-chemistry@ccl.net Fri Dec 30 14:01:00 2011 From: "Johannes Poms poms|*|student.tugraz.at" To: CCL Subject: CCL:G: Gaussian TDDFT calculations Ir(ppy)3 an Iridium complex for OLEDs Message-Id: <-46095-111230135503-23778-CR2BFzwRdXc4iJNMGdDELQ|a|server.ccl.net> X-Original-From: Johannes Poms Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Fri, 30 Dec 2011 19:55:06 +0100 MIME-Version: 1.0 Sent to CCL by: Johannes Poms [poms__student.tugraz.at] > Sent to CCL by: "Enrico D Ortenzio" [enrico.dortenzio]^[hotmail.it] > > > ********************************************* > Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003 > 30-Dec-2011 > ********************************************* > %chk=C:\Users\Enrico D\Desktop\Gaussian\Results\iRIDIUM OLED1.chk > Default route: MaxDisk=4gb > ----------------------------------- > # opt b3lyp/3-21g geom=connectivity > ----------------------------------- -> > Ir -0.764 0.995 -1.7816 Iridium! > Number of steps in this run= 366 maximum allowed number of steps= 366. Probably more steps needed > [snip] > --------------------------------------------------------------------- > Rotational constants (GHZ): 0.1309462 0.1155067 0.1031387 Really the end of your log file? My logfile states: "Standard basis: 3-21G (6D, 7F) 3-21G basis sets are only available up to Xe." So you are requesting the 3-21G basis set but Iridium is not included. Check the manual http://www.gaussian.com/g_tech/g_ur/m_basis_sets.htm So use an appropriate basis set, preferable with an ECP. They are built-in or specified explicitly with the gen keyword. Do not mix pure and cartesian functions. Probably you will get a better geometry and starting point of the wavefunction. Than increase basis set size and level of theory of the calculation. Good luck, Johannes Poms From owner-chemistry@ccl.net Fri Dec 30 15:58:00 2011 From: "ljiljana stojanovic stojanovicmljiljana[]gmail.com" To: CCL Subject: CCL:G: Exchange integrals between MOs Message-Id: <-46096-111230155631-3000-kUVK9JsSt7gUrbvj1Qs8pg#,#server.ccl.net> X-Original-From: "ljiljana stojanovic" Date: Fri, 30 Dec 2011 15:56:30 -0500 Sent to CCL by: "ljiljana stojanovic" [stojanovicmljiljana*o*gmail.com] Hi! Does anyone know if there is some option for printing exchange integrals (not only the sum of two-electron integrals) between single molecular orbitals in Gaussian. Thanks in advance Ljiljana From owner-chemistry@ccl.net Fri Dec 30 20:47:01 2011 From: "Yang Guo guoyang0123/a\gmail.com" To: CCL Subject: CCL: Exchange integrals between MOs Message-Id: <-46097-111230204336-27166-WoKUWJBQMOd5BtJBRK0JtQ*_*server.ccl.net> X-Original-From: Yang Guo Content-Type: multipart/alternative; boundary=001517475fcaeb4b0004b55979ff Date: Sat, 31 Dec 2011 09:43:28 +0800 MIME-Version: 1.0 Sent to CCL by: Yang Guo [guoyang0123 ~~ gmail.com] --001517475fcaeb4b0004b55979ff Content-Type: text/plain; charset=ISO-8859-1 You can emloy the two electron integrals and the MOs in .fchk to reconstruct exchange matrix. --001517475fcaeb4b0004b55979ff Content-Type: text/html; charset=ISO-8859-1
You can emloy the two electron integrals and the MOs in .fchk to reconstruct exchange matrix.
--001517475fcaeb4b0004b55979ff--