From pcm@usmps550.psrc.usm.edu Tue Jul 9 00:59:17 1996 Received: from usmps550.psrc.usm.edu for pcm@usmps550.psrc.usm.edu by www.ccl.net (8.7.5/950822.1) id AAA07014; Tue, 9 Jul 1996 00:00:44 -0400 (EDT) Received: by usmps550.psrc.usm.edu (AIX 4.1/UCB 5.64/4.03) id AA20128; Mon, 8 Jul 1996 23:04:46 -0500 From: pcm@usmps550.psrc.usm.edu (Phillipe Camelio) Message-Id: <9607090404.AA20128@usmps550.psrc.usm.edu> Subject: Volume computation To: chemistry@www.ccl.net Date: Mon, 8 Jul 1996 23:04:45 +22324924 (CDT) X-Mailer: ELM [version 2.4 PL5] Content-Type: text Hello I am looking for a program which compute volume such as vdw volume and/or accessible surface. I know already there are such kind of program available on the QCPE like GEPOL or MOLSV, but I would like to know if there are others programs Thanks in advance Philippe Camelio Lab. de Stereochimie, Marseille, France From chem8@unix.york.ac.uk Tue Jul 9 03:59:17 1996 Received: from lendal.york.ac.uk for chem8@unix.york.ac.uk by www.ccl.net (8.7.5/950822.1) id DAA08630; Tue, 9 Jul 1996 03:43:10 -0400 (EDT) Received: from ebor.york.ac.uk by lendal.york.ac.uk with SMTP (PP); Tue, 9 Jul 1996 08:40:58 +0100 Received: by ebor.york.ac.uk (950511.SGI.8.6.12.PATCH526/940406.SGI) id IAA20430; Tue, 9 Jul 1996 08:42:54 +0100 Date: Tue, 9 Jul 1996 08:42:53 +0100 (BST) From: John Waite To: Phillipe Camelio cc: chemistry@www.ccl.net Subject: Re: CCL:Volume computation In-Reply-To: <9607090404.AA20128@usmps550.psrc.usm.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Philippe, Try the below and look in CCL's archive as similar questions have been asked in the last six montths. Best wishes, John (Usually chem8@york.ac.uk) SUBROUTINE MOLVOL c volume.f - volume determination code c c Author: Lawrence R. Dodd c Doros N. Theodorou c Doros N. Theodorou c Maintainer: Lawrence R. Dodd c Created: March 21, 1990 c Version: 2.0 c Date: 1994/07/22 15:45:51 c Keywords: volume and area determination c Time-stamp: <94/07/22 11:02:23 dodd> c Copyright (c) 1990, 1991, 1992, 1993, 1994 c by Lawrence R. Dodd and Doros N. Theodorou. C---------------------------------------------------------------------C C Plane Sphere Intersections C C---------------------------------------------------------------------C C This program will find the total and individual volume and C C exposed surface area of an arbitrary collection of spheres of C C arbitrary radii cut by an arbitrary collection of planes C C analytically by analyzing the plane/sphere intersections. C C---------------------------------------------------------------------C C Algorithm by: Doros N. Theodorou and Lawrence R. Dodd C C Coded by: L.R. Dodd C C---------------------------------------------------------------------C C Created on: March 21, 1990 C C Phase 1 Completed on: March 23, 1990 C C Phase 2 Completed on: April 16, 1990 C C Phase 3 Completed on: May 17, 1990 C C Phase 4 Completed on: June 5, 1990 C C Phase 5 Completed on: July 26, 1990 C C---------------------------------------------------------------------C C Reference: C C C C "Analytical treatment of the volume and surface area of C C molecules formed by an arbitrary collection of unequal C C spheres intersected by planes" C C C C L.R. Dodd and D.N. Theodorou C C MOLECULAR PHYSICS, Volume 72, Number 6, 1313-1345, April 1991 C C---------------------------------------------------------------------C C Acknowlegement: C C C C LRD wishes to thank his mentor DNT for a stimulating and C C enjoyable post-doctoral experience. C C---------------------------------------------------------------------C C General Notes On Program: C C C C This program has been written with an eye towards both C C efficiency and clarity. On a philosophical note, many believe C C that these ideals are mutually exclusive but in general they C C are not. There are, however, a few instances where one ideal C C has been given more prominence over the other. The comments in C C the program, together with the associated journal article, C C should help to explain any apparent logical leaps in the C C algorithm. C C C C The program was intended to be used as a subroutine called C C repeatly by some main program. In this case the subroutine C C "VOLUME" is called by some main routine which has placed the C C necessary information in common block /Raw Data/. The answers C C are returned in common block /Volume Output/. I must apologize C C for the poor input/output for the program. For example, the C C area/volume of each sphere is not placed in /Volume Output/. C C C C This program was developed on a Sun SPARCstation 330 using Sun C C FORTRAN 1.3.1 (all trademarks of Sun Microsystems, Inc.). We C C have used some of extensions to the ANSI standard including: C C C C o long variable names (i.e., more than six characters) C C o variable names containing the characters '$' and '_' C C o END DO used in place of the CONTINUE statement C C o DO-WHILE used in place of IF-GOTO constructs C C o excessive number of continuation lines in some FORMATs C C o generic intrinsic function calls (e.g., SIN for DSIN) C C o IMPLICIT NONE statement (needed in development) C C C C The advantage of using non-standard FORTRAN is that it makes it C C considerably easier to follow the flow of a program. There are C C no extraneous statement labels in this program that may have C C obscured the logic (not a single GOTO was used). The previews C C of the new F90 standard appear to adopt many of the features C C already implemented in VMS, Sun, Cray, and IBM FORTRAN. C C C C Note that this algorithm is completely parallelizable. C C C C Larry Dodd C C dodd@mycenae.cchem.berkeley.edu C C C C Department of Chemical Engineering C C College of Chemistry C C University of California at Berkeley C C Berkeley, California 94720-9989 C C (415) 643-7691 (LRD) C C (415) 643-8523 (DNT) C C (415) 642-5927 (Lab) C C C C dodd@mycenae.cchem.berkeley.edu C C doros@mycenae.cchem.berkeley.edu C C C C---------------------------------------------------------------------C C Note: C C Plane_Ordering of common block /Debug/ is, as the name C C implies, for debugging purposes only as is routine ORDERING. C C The information contain therein is not necessary for solving C C the sphere plane problem but proved incredibly useful during C C program development. C C---------------------------------------------------------------------C Dr. John Waite, e-mail: chem8@york.ac.uk or The National Hellenic Research Foundation, rosen@cyclades.nrcps.ariadne-t.gr Organic and Pharaceutical Institute, phone: ++30-1-7238958 (direct) Vas. Konstantinou 48, phone: ++30-1-7247913(secrtry. Mary) Athens 116-35, fax: ++30-1-7247913 Greece or NCRS "Democritos", phone: ++30-1-6513112-5 X219 c/o Dr. G.Kordas, e-mail john@john.nrcps.ariadne-t.gr Material Science Institute, Aghia Paraskevi, Attikis, Athens 153-10, Greece On Mon, 8 Jul 1996, Phillipe Camelio wrote: > > Hello > > I am looking for a program > which compute volume such as vdw volume and/or > accessible surface. > > I know already there are such kind of program available on the QCPE > like GEPOL or MOLSV, > but I would like to know if there are others programs > > Thanks in advance > > Philippe Camelio > Lab. de Stereochimie, Marseille, France > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: pcm@usmps550.psrc.usm.edu > -- Original Sender From: Address: pcm@usmps550.psrc.usm.edu > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > From analyt.chem.msu.su!pletnev@analyt.chem.msu.su Tue Jul 9 05:59:17 1996 Received: from mch.chem.msu.su for analyt.chem.msu.su!pletnev@analyt.chem.msu.su by www.ccl.net (8.7.5/950822.1) id FAA08853; Tue, 9 Jul 1996 05:01:53 -0400 (EDT) Received: from analyt.UUCP (uuanalyt@localhost) by mch.chem.msu.su (8.6.5/8.6.9) with UUCP id MAA21080 for CHEMISTRY@www.ccl.net; Tue, 9 Jul 1996 12:58:57 +0400 Received: by analyt.chem.msu.su (UUPC/@ v5.00, 25Nov92); Tue, 9 Jul 1996 12:58:18 +0400 To: CHEMISTRY@www.ccl.net Message-Id: Organization: Analytical Chem. Chair From: "Igor V. Pletnev" Date: Tue, 9 Jul 96 12:58:18 +0400 X-Mailer: BML [MS/DOS Beauty Mail v.1.36] Subject: CHARMM for oligosaccharides? Lines: 16 Dear all, does anybody know whether CHARMM parameters for oligosaccharides were ever published? I do know two works by Ha et al. (Carbohydr.Res.,1988; Biopolym.,1988) on glucose and maltose; but they have not specifically addressed parameters for glycosidic torsions, i.e. ignored exo-anomeric effect. I'll summarize if there is sufficient interest. Igor ========================================================= Dr. Igor V. Pletnev pletnev@analyt.chem.msu.su Chem.Dept., Lomonosov Moscow State Univ. 119899 GSP-3 Moscow, Russia ========================================================== From chd00@cc.keele.ac.uk Tue Jul 9 06:33:15 1996 Received: from gabriel.keele.ac.uk for chd00@cc.keele.ac.uk by www.ccl.net (8.7.5/950822.1) id FAA08933; Tue, 9 Jul 1996 05:48:08 -0400 (EDT) Received: from potter.cc.keele.ac.uk by gabriel.keele.ac.uk with SMTP (PP); Tue, 9 Jul 1996 10:48:02 +0100 From: "Ratty" Message-Id: <9672.199607090947@potter.cc.keele.ac.uk> Subject: A little problem with mopac computing vibrational frequencies... To: chemistry@www.ccl.net (chemmail) Date: Tue, 9 Jul 1996 10:47:50 +0100 (BST) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Quite a while ago I aquired the source for MOPAC 6.0 and compiled it on a DEC-Alpha running DEC incarnation of UNIX. The program compiled with a load of warnings too numerous to list here, but an execuatable was produced. All the test jobs ran ok, but when I ran AM1 force field calculations on carotenoids (i.e. C40H56!) A rather odd thing happened. MOPAC ignored approximatly the first 10 vibrations and then continued up to the correct number for that molecule. This worries me because I need to have ALL the vibrations, especally the low ones because I cannot tell if a structure has minimized correctly. Can any one help.. Cheers,Ratty From rnobes@msicam.co.uk Tue Jul 9 09:59:21 1996 Received: from gaia.msicam.co.uk for rnobes@msicam.co.uk by www.ccl.net (8.7.5/950822.1) id JAA09729; Tue, 9 Jul 1996 09:04:55 -0400 (EDT) Received: by gaia.msicam.co.uk (940816.SGI.8.6.9/SMI-4.1 (MSI-Cambridge)) id NAA23758; Tue, 9 Jul 1996 13:55:28 +0100 From: rnobes@msicam.co.uk (Ross Nobes) Message-Id: <199607091255.NAA23758@gaia.msicam.co.uk> Subject: Re: CCL:M:MOPAC vibrations negative for a ground state? To: rosas@irisdav.chem.vt.edu (Victor M. Rosas Garcia) Date: Tue, 9 Jul 1996 13:55:27 +0100 (BST) Cc: CHEMISTRY@www.ccl.net Reply-To: rnobes@msi.com In-Reply-To: <9607082136.ZM7073@irisdav.chem.vt.edu> from "Victor M. Rosas Garcia" at Jul 8, 96 09:36:27 pm X-Mailer: ELM [version 2.4 PL23] Content-Type: text Victor M. Rosas Garcia writes: > > So I didn't get any imaginary freqs.! > > My only guess as to what could be the difference: > * Check the revision of MOPAC93 that you are using. I'm using RELEASE 2. That > could explain the difference between your MOPAC run and mine. No, I don't think that this is the explanation. If I sketch the molecule using Cerius2, snap to Cs symmetry and then run the optimization+ frequency calculation using MOPAC93 Release 1 on an SGI Indy, I also get all real frequencies: Root No. 1 2 3 4 5 6 7 8 1 A" 2 A" 1 A' 3 A" 4 A" 2 A' 3 A' 5 A" 30.8 87.1 151.4 167.1 290.4 309.9 403.4 465.2 I believe that Victor's alternative explanation, namely that the original structure is a saddle point for rotation of the amino or nitro groups (or possibly inversion of the amino group), is more plausible. By the way, the message "SYSTEM IS A GROUND STATE" is a red herring in thermochemistry calculations. One will always generate this message (even if there are one or more imaginary frequencies in the force constant calculation) unless the keyword TRANS has been used to signify that this is a transition state. Best wishes, Ross -- +----------------------------------------------------------------+ | Dr Ross Nobes | | Senior Scientist, Quantum Mechanics ! | | | Molecular Simulations | | 240/250 The Quorum Phone: + 44 1223 413300 | | Barnwell Road Fax: + 44 1223 413301 | | Cambridge CB5 8RE, UK E-mail: rnobes@msicam.co.uk | +----------------------------------------------------------------+ From tp@elptrs7.rug.ac.be Tue Jul 9 13:59:23 1996 Received: from elptrs7.rug.ac.be for tp@elptrs7.rug.ac.be by www.ccl.net (8.7.5/950822.1) id NAA11324; Tue, 9 Jul 1996 13:11:00 -0400 (EDT) Received: by elptrs7.rug.ac.be (AIX 4.1/UCB 5.64/4.03) id AA15156; Tue, 9 Jul 1996 19:11:58 +0200 Date: Tue, 9 Jul 1996 19:11:58 +0200 (DFT) From: "Park, Tae-Yun" To: Computational Chemistry List Subject: Transition state search using MOPAC. Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, I need some help from people who uses MOPAC frequently, as I'm a real beginner of using MOPAC. I want to search the transition state(TS) of the following reaction with MOPAC93: H H H H H H | \ / | | | H-C(+) + C=C ---->(TS?)----> H-C-C-C(+) | / \ | | | H H H H H H gas-phase gas-phase methyl ethylene primary propyl carbenium ion carbenium ion After reading the session of transition state location(SADDLE) in MOPAC manual, I have prepared the following input data for MOPAC: *************************************************************** UHF SADDLE DENSITY GRAPH XYZ CHARGE=1 BAR=0.03 Me--->p methylation activated complex C .000000 0 .000000 0 .000000 0 0 0 0 H 1.113983 1 .000000 0 .000000 0 1 0 0 H 1.113983 1 120.001495 1 .000000 0 1 2 0 H 1.113968 1 119.999756 1 -179.453217 1 1 2 3 C 5.210007 1 129.371857 1 -179.367538 1 1 2 3 C 1.336975 1 114.626526 1 -2.741700 1 5 1 2 H 1.099976 1 120.501572 1 -179.999634 1 5 6 1 H 1.100006 1 119.749710 1 -179.453217 1 5 6 7 H 1.099976 1 120.499832 1 179.999634 1 6 5 7 H 1.099976 1 119.749710 1 .547287 1 6 5 7 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 C .000000 0 .000000 0 .000000 0 0 0 0 C 1.506600 1 .000000 0 .000000 0 1 0 0 C 1.418946 1 116.679237 1 .000000 0 2 1 0 H 1.118213 1 111.091591 1 -60.563965 1 1 2 3 H 1.119848 1 109.781792 1 179.985870 1 1 2 3 H 1.118203 1 111.102783 1 60.532600 1 1 2 3 H 1.150792 1 110.664017 1 174.500137 1 2 1 4 H 1.150722 1 110.665337 1 64.389313 1 2 1 4 H 1.109605 1 121.234596 1 179.993790 1 3 2 1 H 1.110235 1 121.565987 1 -.003556 1 3 2 1 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 **************************************************************** The result with this input data was terrible; in the transition state, H2 and H were separated! The data were prepared as follows: 1. I've drawn two reactants using CS Chem 3D Pro and save as MOPAC input. I could not optimize the geometry of these two molecules in MOPAC simulatneously, since there are two molecules exist. 2. The data for the product carbenuim ions was prepared with CS Chem3D Pro again, and the geometry of this molecule was minimized with MOPAC keywards, "SYMMETRY CHARGE=1 AM1 GEO-OK EF PRECISE" and then saved as an optimezed data for the product carbenium ion. 3. Then I combined these two files and modified according to the decription in the MOPAC manual for SADDLE calculation. 4. And I've got the terrible result. What's wrong with my input data for the SADDLE calculation? Is it really possible to get the optimized geometry of transition state for the reaction I mentioned above by using MOPAC? If so, could anyone PLEASE tell me how I can get a reliable structure of the transition state theoretically? ANY suggestion/advice will be GREATLY APPRECIATED! Thank you very much in advence. Sincerely, Park, TAE-YUN =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= State University of Ghent Laboratorium voor Petrochemische Techniek Krijgslaan 281, Blok S5 9000 Gent, Belgium TEL:+(32)-0(9)-264-4527 FAX:+(32)-0(9)-264-4999 e-mail: tp@elptrs7.rug.ac.be =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From owner-chemistry@ccl.net Tue Jul 9 14:59:23 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id OAA11837; Tue, 9 Jul 1996 14:51:44 -0400 (EDT) Received: from bioc1.msi.com for mjf@msi.com by bedrock.ccl.net (8.7.5/950822.1) id OAA19603; Tue, 9 Jul 1996 14:51:40 -0400 (EDT) Received: from iris70.biosym.com by bioc1.msi.com (5.64/0.0) id AA12473; Tue, 9 Jul 96 11:51:09 -0700 Received: by iris70.msi.com (940816.SGI.8.6.9/930416.SGI) id LAA05161; Tue, 9 Jul 1996 11:51:00 -0700 Date: Tue, 9 Jul 1996 11:51:00 -0700 From: mjf@msi.com (Mark J Forster ) Message-Id: <199607091851.LAA05161@iris70.msi.com> To: mjf@ccl.net, pletnev@analyt.chem.msu.su, chemistry@ccl.net Subject: Re: CCL:CHARMM for oligosaccharides? Igor asked the question: > does anybody know whether CHARMM parameters for oligosaccharides > were ever published? See the recent publication - Force field parameters for carbohydrates by S.Reiling, M.Schlenkrich and J.Brinkmann in J. Comp. Chem. vol 17, 450-468 (1996). Best Wishes Mark J Forster Manager Protein Applications Product Development Molecular Simulations Inc. 9685 Scranton Rd, San Diego, CA 92121, USA. Phone (619) 458 9990 FAX (619) 458 0136 e-mail: mjf@msi.com WWW: http://www.msi.com/ From elewars@alchemy.chem.utoronto.ca Tue Jul 9 17:59:26 1996 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.7.5/950822.1) id RAA12578; Tue, 9 Jul 1996 17:04:32 -0400 (EDT) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id RAA26175 for chemistry@www.ccl.net; Tue, 9 Jul 1996 17:04:23 -0400 (EDT) Date: Tue, 9 Jul 1996 17:04:23 -0400 (EDT) From: "E. Lewars" Message-Id: <199607092104.RAA26175@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: PM3, AM1 ON AMINONITROCUBANE: MY RESULTS 1996 July 9 Regarding the recent discussion about imaginary freqs in the MOPAC-optimized structure of 1-amino-2-nitrocubane, I offer without comment these PM3 and AM1 calcs. E. Lewars ========================= PM3 calc, using as input AM1 geom: ------------------ SPARTAN SEMIEMPIRICAL PROGRAM: SGI/R4K Release 3.1.7 Input: AM1 geom Calculation started: Tue Jul 9 07:57:25 1996 Run type: Geometry optimization Numerical Frequency Model: RHF/PM3 <----------NOTE: PM3 Number of shells: 32 20 S shells 12 P shells Number of basis functions: 56 Number of electrons: 62 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- C 1 1.4920254 -0.3862454 1.3919373 C 2 1.4701141 -0.3566347 -0.1846052 C 3 1.3601520 1.2151064 -0.1532697 C 4 -0.1045201 -0.4717504 -0.1533913 C 5 -0.2323173 1.1205998 -0.1372538 H 6 -0.6558653 -1.1821851 2.0452907 N 7 -1.0779290 1.8403275 -0.9789054 H 8 2.1119930 -0.9391950 -0.8412966 N 9 -0.9226124 -1.3504394 -0.9992257 H 10 -0.8446227 1.6358904 2.1208725 H 11 1.9309566 1.8900806 -0.7851227 H 12 1.9719843 1.8455144 2.0487568 C 13 -0.0805333 -0.4946004 1.4303651 C 14 1.3787689 1.1871551 1.4200594 C 15 -0.1898007 1.0745031 1.4604920 H 16 2.1707815 -0.9833614 1.9945656 H 17 -1.9265204 1.3474946 -1.1827821 H 18 -1.2609227 2.7605234 -0.6355963 O 19 -0.4467511 -2.3620204 -1.4388093 O 20 -2.0604149 -1.0295770 -1.2316624 Point Group = C1 Order = 1 Nsymop = 1 This system has 54 degrees of freedom Initial Hessian option Hessian will be taken from archive file Guess from Archive Cycle no: 1 Heat of formation = 107.624 rmsG = 0.0108 rmsD = 0.0205 Cycle no: 2 Heat of formation = 105.054 rmsG = 0.0025 rmsD = 0.0205 Cycle no: 3 Heat of formation = 104.771 rmsG = 0.0025 rmsD = 0.0205 Cycle no: 4 Heat of formation = 104.964 rmsG = 0.0024 rmsD = 0.0205 SNIP, SNIP! Cycle no: 50 Heat of formation = 103.757 rmsG = 0.0001 rmsD = 0.0003 Cycle no: 51 Heat of formation = 103.757 rmsG = 0.0001 rmsD = 0.0002 Cycle no: 52 Heat of formation = 103.757 rmsG = 0.0000 rmsD = 0.0005 Cycle no: 53 Heat of formation = 103.757 rmsG = 0.0000 rmsD = 0.0001 Convergence on Energy - difference below 0.5000D-03 kcal/mol Cycle no: 54 Heat of formation = 103.757 rmsG = 0.0000 rmsD = 0.0000 IP: AM1 Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- C 1 1.4509175 -0.3756760 1.4168502 C 2 1.4538133 -0.3521242 -0.1510599 C 3 1.3100708 1.2076034 -0.1299377 C 4 -0.1109076 -0.5109659 -0.1515638 C 5 -0.2580860 1.0782743 -0.1311898 H 6 -0.6868520 -1.2113587 2.0349506 N 7 -1.1719647 1.7664629 -0.9912841 H 8 2.1304176 -0.9115750 -0.7972266 N 9 -0.8882047 -1.4339514 -1.0207611 H 10 -0.9391828 1.5930777 2.0876832 H 11 1.8823601 1.8959335 -0.7508466 H 12 1.8742565 1.8606621 2.0758698 C 13 -0.1107225 -0.5189151 1.4212472 C 14 1.3059583 1.1856674 1.4387608 C 15 -0.2556948 1.0400132 1.4446893 H 16 2.1348091 -0.9530335 2.0362927 H 17 -1.9454254 2.1072042 -0.4642260 H 18 -0.7046342 2.5131862 -1.4560221 O 19 -0.3998332 -1.8166537 -2.0648324 O 20 -1.9871293 -1.8026454 -0.6569747 Heat of Formation: 103.757 kcal/mol Estimating Force Constant matrix by central-differences Hessian Estimation Complete Normal Modes and Vibrational Frequencies (cm-1) 18.49 92.22 152.03 A A A X Y Z X Y Z X Y Z 1 -0.077 -0.007 0.080 0.030 0.001 -0.033 0.118 0.108 0.130 2 -0.007 -0.069 0.078 0.004 0.029 -0.033 0.137 -0.030 0.126 3 0.060 -0.064 0.011 -0.019 0.023 -0.002 -0.004 -0.030 0.000 4 -0.012 -0.006 0.017 0.011 -0.002 -0.011 0.148 -0.143 0.113 5 0.049 0.008 -0.047 -0.030 0.009 0.035 0.013 -0.181 -0.006 6 -0.041 0.031 0.005 0.015 -0.012 -0.004 0.057 -0.019 0.045 7 0.051 -0.010 -0.062 -0.209 -0.036 0.192 -0.107 -0.555 -0.170 8 0.000 -0.034 0.038 0.002 0.015 -0.015 0.057 -0.008 0.054 9 -0.009 0.001 0.010 0.013 0.003 -0.013 -0.018 0.129 -0.011 10 -0.008 0.036 -0.033 -0.001 -0.013 0.007 -0.024 -0.020 -0.019 11 0.034 -0.033 0.003 -0.011 0.012 0.001 -0.017 -0.008 -0.014 12 -0.003 0.000 0.003 0.001 -0.001 -0.001 -0.032 0.059 -0.013 13 -0.083 0.058 0.015 0.033 -0.026 -0.013 0.132 -0.051 0.113 14 -0.011 -0.001 0.011 0.005 -0.002 -0.004 -0.032 0.096 0.002 15 -0.019 0.066 -0.055 0.004 -0.026 0.013 -0.019 -0.052 -0.007 16 -0.037 -0.003 0.038 0.015 0.001 -0.016 0.048 0.067 0.055 17 0.164 0.265 0.031 0.269 0.520 0.185 -0.046 -0.153 -0.069 18 0.085 -0.197 -0.257 0.062 -0.396 -0.451 -0.066 -0.157 -0.096 19 -0.238 0.479 -0.273 0.161 -0.207 0.124 -0.175 0.309 -0.144 20 0.237 -0.474 0.272 -0.100 0.200 -0.175 -0.128 0.393 -0.080 167.12 289.53 309.70 A A A X Y Z X Y Z X Y Z 1 -0.015 0.001 0.033 -0.147 -0.004 0.156 0.130 0.252 0.140 2 -0.172 -0.200 0.042 0.130 -0.120 0.148 0.094 -0.073 0.136 3 -0.016 -0.188 -0.187 0.193 -0.096 -0.041 -0.098 -0.098 -0.123 4 -0.185 -0.029 0.203 0.142 0.003 -0.138 0.072 -0.242 0.075 5 -0.038 -0.018 0.042 0.149 0.008 -0.156 -0.054 -0.210 -0.045 6 -0.016 0.093 0.106 -0.102 0.059 -0.057 0.094 -0.033 0.065 7 -0.167 -0.056 0.150 -0.380 0.000 0.393 0.193 0.405 0.192 8 -0.088 -0.108 0.014 0.068 -0.065 0.101 0.055 -0.032 0.078 9 -0.008 0.011 0.002 0.114 -0.003 -0.112 -0.017 -0.159 -0.026 10 0.095 0.107 0.018 -0.007 0.065 -0.093 -0.070 -0.050 -0.043 11 -0.007 -0.100 -0.106 0.093 -0.058 -0.009 -0.055 -0.045 -0.080 12 0.101 0.014 -0.102 -0.007 0.006 -0.002 -0.085 0.141 -0.075 13 -0.042 0.167 0.210 -0.152 0.113 -0.111 0.159 -0.074 0.116 14 0.182 0.023 -0.180 0.004 0.013 -0.020 -0.141 0.230 -0.121 15 0.170 0.196 0.041 0.013 0.112 -0.195 -0.111 -0.104 -0.074 16 -0.006 0.002 0.013 -0.093 -0.003 0.099 0.073 0.153 0.077 17 -0.053 -0.064 0.060 -0.046 -0.091 0.250 0.095 0.145 0.092 18 -0.080 0.020 0.061 -0.224 0.066 0.092 0.145 0.108 0.141 19 0.342 0.278 0.059 -0.110 -0.166 -0.169 -0.156 -0.031 -0.146 20 -0.065 -0.185 -0.394 0.151 0.150 0.120 -0.116 -0.019 -0.164 SNIP, SNIP! 3152.75 3155.22 3160.69 A A A X Y Z X Y Z X Y Z 1 0.012 -0.008 0.007 -0.059 0.047 -0.054 -0.124 0.106 -0.112 2 -0.024 0.019 0.023 0.010 -0.006 -0.009 0.005 -0.006 -0.008 3 -0.120 -0.147 0.131 0.074 0.085 -0.080 -0.009 -0.014 0.014 4 0.002 0.001 -0.002 -0.001 -0.005 -0.002 0.003 0.001 0.003 5 -0.001 -0.001 0.001 -0.001 0.002 0.000 -0.003 0.000 -0.003 6 0.037 0.046 -0.040 0.044 0.056 -0.048 0.015 0.019 -0.018 7 -0.001 0.000 0.001 0.000 0.000 0.001 0.000 0.000 0.000 8 0.078 -0.066 -0.074 -0.031 0.026 0.029 -0.019 0.016 0.017 9 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 10 0.331 -0.268 -0.312 0.462 -0.375 -0.437 -0.044 0.037 0.043 11 0.414 0.496 -0.446 -0.243 -0.291 0.262 0.034 0.040 -0.035 12 -0.022 -0.025 -0.022 0.108 0.130 0.122 -0.356 -0.422 -0.399 13 -0.011 -0.013 0.012 -0.014 -0.015 0.015 -0.007 -0.008 0.004 14 0.005 0.007 0.007 -0.032 -0.036 -0.035 0.105 0.125 0.117 15 -0.095 0.080 0.089 -0.138 0.110 0.130 0.017 -0.012 -0.012 16 -0.036 0.030 -0.032 0.208 -0.176 0.189 0.419 -0.353 0.380 17 0.001 0.000 0.000 0.002 0.000 0.000 0.000 0.000 0.000 18 0.000 0.002 -0.001 0.000 -0.001 0.001 0.000 0.000 0.000 19 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 20 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3165.59 3410.79 3534.20 A A A X Y Z X Y Z X Y Z 1 -0.114 0.096 -0.103 0.000 0.000 0.000 0.000 0.000 0.000 2 -0.032 0.028 0.032 0.000 0.000 0.000 0.000 0.000 0.000 3 -0.039 -0.048 0.044 0.001 0.000 0.000 0.000 0.000 0.000 4 0.004 0.004 0.005 0.000 0.000 0.000 0.000 -0.001 0.000 5 0.004 -0.003 0.004 0.001 0.000 -0.001 0.001 -0.001 0.001 6 -0.089 -0.107 0.095 0.000 0.000 0.000 0.000 0.000 0.000 7 0.000 0.000 0.000 -0.226 -0.073 0.181 -0.051 0.177 0.007 8 0.100 -0.083 -0.096 0.000 0.000 0.000 0.000 0.000 0.000 9 -0.001 -0.001 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 10 -0.163 0.132 0.153 -0.002 0.001 0.000 -0.001 0.001 0.000 11 0.125 0.150 -0.136 0.000 -0.002 0.002 0.000 0.001 -0.001 12 0.323 0.384 0.362 0.000 0.000 0.000 0.000 0.000 0.000 13 0.030 0.036 -0.030 0.000 0.000 0.000 0.000 0.000 0.000 14 -0.098 -0.116 -0.110 0.000 0.000 0.000 0.000 0.000 0.000 15 0.052 -0.042 -0.048 0.000 0.000 -0.001 0.000 0.000 0.000 16 0.373 -0.316 0.338 0.000 0.000 0.000 0.000 0.000 0.000 17 -0.001 0.000 0.000 0.527 -0.233 -0.355 0.551 -0.179 -0.380 18 0.000 0.000 -0.001 0.312 0.506 -0.315 -0.363 -0.481 0.351 19 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 20 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ** Archive file written to unit 12 ** Total Cpu time: 7 mins. 2.33 secs. Total Wall time: 14 mins. 57.43 secs. Calculation finished: Tue Jul 9 08:12:23 1996 SPARTAN PROPERTIES PACKAGE: SGI Release 3.1.6 Input: AM1 geom Model: RHF /PM3 Number of shells: 32 20 S shells 12 P shells Number of basis functions: 56 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- C 1 1.4509176 -0.3756760 1.4168502 C 2 1.4538133 -0.3521242 -0.1510599 C 3 1.3100708 1.2076035 -0.1299377 C 4 -0.1109076 -0.5109660 -0.1515638 C 5 -0.2580860 1.0782743 -0.1311898 H 6 -0.6868521 -1.2113587 2.0349506 N 7 -1.1719647 1.7664629 -0.9912841 H 8 2.1304176 -0.9115751 -0.7972266 N 9 -0.8882047 -1.4339514 -1.0207611 H 10 -0.9391829 1.5930777 2.0876832 H 11 1.8823601 1.8959335 -0.7508465 H 12 1.8742565 1.8606622 2.0758698 C 13 -0.1107226 -0.5189150 1.4212472 C 14 1.3059584 1.1856674 1.4387608 C 15 -0.2556948 1.0400132 1.4446892 H 16 2.1348091 -0.9530334 2.0362927 H 17 -1.9454254 2.1072042 -0.4642260 H 18 -0.7046343 2.5131862 -1.4560221 O 19 -0.3998332 -1.8166537 -2.0648325 O 20 -1.9871293 -1.8026454 -0.6569747 Point Group = C1 Order = 1 Nsymop = 1 This system has 54 degrees of freedom Heat of Formation: 103.757 kcal/mol Molecule is non-linear Zero-point vibrational energy is 98.419 kcal/mol Standard Thermodynamic quantities at 298.15 K and 1.00 atm Translational Enthalpy: 0.889 kcal/mol Rotational Enthalpy: 0.889 kcal/mol Vibrational Enthalpy: 102.111 kcal/mol Translational Entropy: 41.194 cal/mol.K Rotational Entropy: 29.800 cal/mol.K Vibrational Entropy: 24.208 cal/mol.K ** Property archive file written to unit 12 ** Total Cpu time: 0 mins. 0.53 secs. Total Wall time: 0 mins. 0.74 secs. ====================================================== ========================================================= AM1 calc, using as input mol. mech. cubane skeleton + preoptimized NH2 and NO2 fragments attached ----------------------------- SPARTAN SEMIEMPIRICAL PROGRAM: SGI/R4K Release 3.1.7 Calculation started: Mon Jul 8 16:48:01 1996 Run type: Geometry optimization Numerical Frequency Model: RHF/AM1 <-------------NOTE: AM1 Number of shells: 32 20 S shells 12 P shells Number of basis functions: 56 Number of electrons: 62 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- C 1 1.4880101 -0.3698833 1.4015818 C 2 1.4726912 -0.3474966 -0.1747949 C 3 1.3458873 1.2239581 -0.1488182 C 4 -0.0996813 -0.4802788 -0.1513662 C 5 -0.2419391 1.1128793 -0.1423153 H 6 -0.6556055 -1.1854777 2.0462707 N 7 -1.0876596 1.8168619 -0.9946446 H 8 2.1234053 -0.9211772 -0.8299508 N 9 -0.9085595 -1.3643239 -0.9977811 H 10 -0.8748825 1.6252477 2.1120816 H 11 1.9126994 1.9016164 -0.7811601 H 12 1.9403227 1.8691047 2.0526365 C 13 -0.0833125 -0.4958099 1.4313263 C 14 1.3579941 1.2012357 1.4248060 C 15 -0.2092733 1.0720218 1.4557537 H 16 2.1696528 -0.9581102 2.0090394 H 17 -2.0302804 1.4944794 -0.9423409 H 18 -1.0307018 2.7992973 -0.8455093 O 19 -0.3723481 -2.2700403 -1.5934155 O 20 -2.0980687 -1.1415228 -1.0879753 Point Group = C1 Order = 1 Nsymop = 1 This system has 54 degrees of freedom Initial Hessian option Hessian will be taken from archive file Guess from Archive Cycle no: 1 Heat of formation = 148.697 rmsG = 0.0047 rmsD = 0.0157 Cycle no: 2 Heat of formation = 148.382 rmsG = 0.0008 rmsD = 0.0073 Cycle no: 3 Heat of formation = 148.376 rmsG = 0.0009 rmsD = 0.0038 SNIP, SNIP! Cycle no: 26 Heat of formation = 148.208 rmsG = 0.0000 rmsD = 0.0001 Cycle no: 27 Heat of formation = 148.208 rmsG = 0.0000 rmsD = 0.0001 Cycle no: 28 Heat of formation = 148.208 rmsG = 0.0000 rmsD = 0.0001 Convergence on Energy - difference below 0.5000D-03 kcal/mol Cycle no: 29 Heat of formation = 148.208 rmsG = 0.0000 rmsD = 0.0000 Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- C 1 1.4937446 -0.3751756 1.3945876 C 2 1.4718333 -0.3455649 -0.1819549 C 3 1.3618712 1.2261761 -0.1506195 C 4 -0.1028009 -0.4606806 -0.1507411 C 5 -0.2305981 1.1316696 -0.1346035 H 6 -0.6541461 -1.1711154 2.0479410 N 7 -1.0762098 1.8513972 -0.9762552 H 8 2.1137122 -0.9281252 -0.8386463 N 9 -0.9208932 -1.3393696 -0.9965754 H 10 -0.8429035 1.6469602 2.1235227 H 11 1.9326758 1.9011504 -0.7824725 H 12 1.9737035 1.8565842 2.0514070 C 13 -0.0788141 -0.4835307 1.4330154 C 14 1.3804882 1.1982249 1.4227097 C 15 -0.1880815 1.0855729 1.4631422 H 16 2.1725007 -0.9722916 1.9972158 H 17 -1.9248012 1.3585644 -1.1801318 H 18 -1.2592034 2.7715932 -0.6329461 O 19 -0.4450318 -2.3509506 -1.4361591 O 20 -2.0586957 -1.0185072 -1.2290121 Heat of Formation: 148.208 kcal/mol Estimating Force Constant matrix by central-differences Hessian Estimation Complete Normal Modes and Vibrational Frequencies (cm-1) 33.70 120.00 172.97 A A A X Y Z X Y Z X Y Z 1 0.063 -0.005 -0.088 0.046 0.000 -0.054 -0.098 -0.106 -0.056 2 -0.006 0.060 -0.086 0.025 0.095 -0.052 -0.225 -0.131 -0.044 3 -0.049 0.051 -0.019 -0.040 0.097 0.056 -0.002 -0.124 -0.106 4 -0.004 0.014 -0.026 0.024 0.024 -0.036 -0.238 0.096 0.087 5 -0.057 0.008 0.051 -0.009 0.013 0.032 -0.023 0.107 0.063 6 0.034 -0.028 -0.008 0.028 -0.041 -0.022 -0.052 0.076 0.047 7 -0.093 0.124 0.179 -0.046 -0.194 -0.078 -0.067 0.214 0.200 8 -0.005 0.029 -0.038 0.014 0.051 -0.029 -0.114 -0.077 -0.026 9 0.014 -0.020 -0.009 -0.005 0.034 -0.022 -0.002 -0.034 -0.007 10 0.010 -0.029 0.026 -0.013 -0.048 0.030 0.093 0.085 0.034 11 -0.029 0.028 -0.005 -0.016 0.044 0.028 0.008 -0.067 -0.056 12 0.007 -0.005 -0.006 -0.016 -0.007 0.027 0.099 -0.047 -0.056 13 0.069 -0.052 -0.025 0.051 -0.073 -0.041 -0.120 0.144 0.088 14 0.020 -0.009 -0.022 -0.033 -0.008 0.055 0.164 -0.085 -0.105 15 0.024 -0.055 0.042 -0.027 -0.086 0.056 0.153 0.162 0.063 16 0.031 -0.003 -0.041 0.024 -0.002 -0.030 -0.042 -0.058 -0.028 17 0.067 -0.048 -0.139 -0.267 0.180 0.489 -0.080 0.120 0.164 18 -0.199 -0.058 0.200 0.483 0.189 -0.409 0.104 0.099 0.006 19 -0.152 -0.329 0.518 -0.092 -0.108 0.203 0.420 0.105 0.099 20 0.194 0.249 -0.524 0.048 0.112 -0.145 -0.022 -0.360 -0.293 188.46 316.53 340.14 A A A X Y Z X Y Z X Y Z 1 -0.078 -0.103 -0.134 0.069 -0.119 -0.158 0.164 0.178 0.000 2 0.038 0.159 -0.138 -0.136 0.110 -0.145 -0.079 -0.001 0.006 3 0.059 0.152 0.131 -0.080 0.103 0.109 -0.212 -0.034 -0.072 4 0.035 0.147 -0.246 -0.138 0.109 0.110 -0.101 -0.167 0.168 5 0.057 0.150 -0.047 -0.083 0.072 0.160 -0.163 -0.146 0.089 6 -0.037 -0.049 -0.117 0.044 -0.030 0.029 0.125 -0.054 0.096 7 0.229 0.389 -0.028 0.183 -0.306 -0.426 0.431 0.350 -0.071 8 0.025 0.079 -0.056 -0.082 0.055 -0.103 -0.034 0.000 -0.010 9 0.000 -0.070 0.015 -0.097 0.128 0.086 -0.073 -0.135 0.051 10 -0.043 -0.055 -0.005 0.044 -0.028 0.096 -0.041 -0.066 0.037 11 0.035 0.076 0.088 -0.040 0.059 0.048 -0.107 -0.008 -0.062 12 -0.039 -0.064 0.086 0.047 -0.071 0.040 -0.051 0.100 -0.061 13 -0.074 -0.077 -0.252 0.066 -0.060 0.068 0.184 -0.109 0.185 14 -0.080 -0.107 0.126 0.078 -0.121 0.085 -0.102 0.160 -0.089 15 -0.086 -0.094 -0.038 0.061 -0.040 0.197 -0.093 -0.123 0.089 16 -0.036 -0.062 -0.056 0.043 -0.068 -0.105 0.110 0.110 -0.012 17 0.067 0.122 -0.070 0.133 -0.166 -0.264 0.072 0.223 -0.135 18 0.052 0.083 0.047 -0.102 -0.079 -0.209 0.213 0.103 0.014 19 0.021 -0.176 0.264 0.152 0.232 0.159 -0.041 -0.040 -0.159 20 -0.130 -0.352 0.287 -0.113 -0.029 -0.091 -0.018 -0.054 -0.114 SNIP, SNIP! 3264.18 3264.72 3267.36 A A A X Y Z X Y Z X Y Z 1 0.021 -0.016 0.015 0.129 -0.112 0.115 0.065 -0.061 0.057 2 -0.009 0.005 0.010 0.008 -0.009 -0.004 -0.025 0.026 0.030 3 -0.110 -0.133 0.123 -0.052 -0.056 0.054 0.041 0.050 -0.051 4 0.002 0.001 -0.002 -0.002 0.003 -0.001 -0.002 -0.002 -0.003 5 -0.004 -0.001 0.004 0.000 -0.002 -0.001 0.004 0.000 0.004 6 0.031 0.037 -0.033 0.013 0.015 -0.013 -0.083 -0.099 0.089 7 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 8 0.026 -0.024 -0.027 -0.022 0.020 0.023 0.089 -0.080 -0.090 9 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 10 0.360 -0.309 -0.362 -0.324 0.278 0.325 0.174 -0.150 -0.176 11 0.391 0.462 -0.431 0.172 0.204 -0.190 -0.148 -0.175 0.163 12 0.000 0.000 0.000 -0.005 -0.005 -0.005 0.416 0.461 0.440 13 -0.010 -0.010 0.011 0.000 -0.007 0.004 0.028 0.032 -0.025 14 -0.003 -0.001 0.003 0.004 -0.002 0.003 -0.120 -0.134 -0.127 15 -0.102 0.090 0.101 0.092 -0.078 -0.094 -0.054 0.043 0.049 16 -0.067 0.059 -0.059 -0.454 0.399 -0.403 -0.227 0.199 -0.202 17 0.000 0.000 0.000 0.001 0.001 0.000 0.000 0.000 0.000 18 0.000 0.000 0.000 0.000 -0.001 -0.001 0.000 0.000 0.000 19 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 20 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3272.91 3409.44 3462.55 A A A X Y Z X Y Z X Y Z 1 -0.092 0.081 -0.082 0.000 0.000 0.000 0.000 0.000 0.000 2 -0.040 0.035 0.040 0.000 0.000 0.000 0.000 0.000 0.000 3 -0.068 -0.080 0.075 -0.002 0.001 0.000 0.002 0.000 0.000 4 0.005 0.006 0.005 0.001 -0.001 0.001 0.001 -0.002 0.001 5 0.003 -0.004 0.003 0.008 0.002 0.002 -0.012 0.009 0.001 6 -0.116 -0.139 0.124 -0.001 -0.001 0.001 0.001 0.001 -0.001 7 -0.001 0.000 0.000 0.170 0.204 0.087 -0.111 0.162 0.040 8 0.124 -0.112 -0.126 0.001 -0.001 -0.001 -0.001 0.001 0.001 9 -0.001 -0.001 -0.001 -0.004 0.001 -0.001 0.002 0.000 0.001 10 -0.261 0.224 0.263 -0.001 0.001 0.001 0.001 -0.001 -0.002 11 0.222 0.263 -0.245 0.000 0.000 0.000 -0.001 -0.001 0.001 12 0.255 0.283 0.271 0.000 0.001 0.001 -0.001 -0.001 -0.001 13 0.037 0.044 -0.040 0.000 0.000 0.000 0.000 0.000 0.000 14 -0.077 -0.086 -0.082 0.000 0.000 0.000 0.000 0.000 0.000 15 0.080 -0.068 -0.080 0.000 0.001 -0.001 0.000 0.000 0.001 16 0.305 -0.268 0.271 0.000 0.000 0.000 0.000 0.000 0.000 17 0.003 0.002 0.000 -0.748 -0.425 -0.205 0.312 0.217 0.116 18 0.000 -0.002 -0.002 0.092 -0.340 -0.124 0.132 -0.842 -0.274 19 0.000 0.000 0.000 0.001 -0.001 0.000 0.000 0.000 0.000 20 0.000 0.000 0.000 0.002 -0.001 0.001 -0.001 0.000 0.000 ** Archive file written to unit 12 ** Total Cpu time: 6 mins. 16.99 secs. Total Wall time: 14 mins. 3.03 secs. Calculation finished: Mon Jul 8 17:02:04 1996 SPARTAN PROPERTIES PACKAGE: SGI Release 3.1.6 Model: RHF /AM1 Number of shells: 32 20 S shells 12 P shells Number of basis functions: 56 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- C 1 1.4937446 -0.3751756 1.3945876 C 2 1.4718333 -0.3455650 -0.1819549 C 3 1.3618712 1.2261761 -0.1506195 C 4 -0.1028008 -0.4606806 -0.1507411 C 5 -0.2305981 1.1316696 -0.1346035 H 6 -0.6541461 -1.1711154 2.0479410 N 7 -1.0762098 1.8513972 -0.9762552 H 8 2.1137122 -0.9281252 -0.8386463 N 9 -0.9208932 -1.3393696 -0.9965754 H 10 -0.8429034 1.6469602 2.1235227 H 11 1.9326758 1.9011504 -0.7824725 H 12 1.9737035 1.8565842 2.0514070 C 13 -0.0788141 -0.4835307 1.4330153 C 14 1.3804882 1.1982248 1.4227097 C 15 -0.1880815 1.0855729 1.4631422 H 16 2.1725007 -0.9722916 1.9972158 H 17 -1.9248012 1.3585644 -1.1801319 H 18 -1.2592034 2.7715932 -0.6329461 O 19 -0.4450318 -2.3509506 -1.4361591 O 20 -2.0586957 -1.0185072 -1.2290122 Point Group = C1 Order = 1 Nsymop = 1 This system has 54 degrees of freedom Heat of Formation: 148.208 kcal/mol Molecule is non-linear Zero-point vibrational energy is 100.959 kcal/mol Standard Thermodynamic quantities at 298.15 K and 1.00 atm Translational Enthalpy: 0.889 kcal/mol Rotational Enthalpy: 0.889 kcal/mol Vibrational Enthalpy: 104.421 kcal/mol Translational Entropy: 41.194 cal/mol.K Rotational Entropy: 29.767 cal/mol.K Vibrational Entropy: 21.286 cal/mol.K ** Property archive file written to unit 12 ** Total Cpu time: 0 mins. 0.54 secs. Total Wall time: 0 mins. 0.73 secs.