From zhorton \\at// sundsu1.deltast.edu Tue Sep 17 13:12:26 1996 Received: from dsu.deltast.edu for zhorton[ AT ]sundsu1.deltast.edu by www.ccl.net (8.7.5/950822.1) id MAA15622; Tue, 17 Sep 1996 12:10:24 -0400 (EDT) Received: from sundsu1.deltast.edu by dsu.deltast.edu (AIX 3.2/UCB 5.64/4.03) id AA33627; Tue, 17 Sep 1996 11:08:19 -0500 Received: by sundsu1.deltast.edu (4.1/SMI-4.1) id AA04573; Tue, 17 Sep 96 11:03:09 CDT Date: Tue, 17 Sep 1996 11:03:08 -0500 (CDT) From: Heather Horton To: CHEMISTRY "-at-" www.ccl.net Subject: Gaussian Z-Matrices Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Netters! My evil boss gave me the assignment of calculating points with Gaussian 94, but I don't have the manual! I created the Z matrix for CH4 and NH3 on my own and ran them. Here is a listing of the partial output: For CH4 I got -- ************************************************** Gaussian 94: CrayXMP-Unicos-G94RevD.3 1-May-1996 22-Jul-1996 ************************************************** %chk=ch4 ----------------- #RHF/6-31G** Test ----------------- 1/38=1/1; 2/12=2,17=6,18=5/2; 3/5=1,6=6,7=101,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,32=1,38=4/2; 6/7=2,8=2,9=2,10=2,19=1,28=1/1; 99/5=1,9=1/99; ---------------------------- Single point CH4 calculation ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 RCH1 H 1 RCH2 2 DTET H 1 RCH3 2 DTET 3 DIHE 0 H 1 RCH4 2 DTET 3 -DIHE 0 Variables: RCH1 1. RCH2 1. RCH3 1. RCH4 1.25 DIHE 120. DTET 109.5 ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.000000( 1) 3 3 H 1 1.000000( 2) 2 109.500( 5) 4 4 H 1 1.000000( 3) 2 109.500( 6) 3 120.000( 8) 0 5 5 H 1 1.250000( 4) 2 109.500( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 1 0.000000 0.000000 1.000000 3 1 0.942641 0.000000 -0.333807 4 1 -0.471321 -0.816351 -0.333807 5 1 -0.589151 1.020439 -0.417259 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.633283 0.000000 4 H 1.000000 1.633283 1.632703 0.000000 5 H 1.250000 1.843100 1.842457 1.842457 0.000000 Interatomic angles: H2-C1-H3=109.5 H2-C1-H4=109.5 H3-C1-H4=109.4424 H2-C1-H5=109.5 H3-C1-H5=109.4424 H4-C1-H5=109.4424 Stoichiometry CH4 Framework group CS[SG(CH2),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.025048 0.000000 2 1 0.940843 0.363889 0.000000 3 1 -0.473763 0.355379 0.816351 4 1 -0.473763 0.355379 -0.816351 5 1 0.006683 -1.224934 0.000000 ---------------------------------------------------------- And, for NH3 I got -- ************************************************** Gaussian 94: CrayXMP-Unicos-G94RevD.3 1-May-1996 30-Jun-1996 ************************************************** %chk=nh3 ----------------- #RHF/6-31G** Test ----------------- 1/38=1/1; 2/12=2,17=6,18=5/2; 3/5=1,6=6,7=101,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,32=1,38=4/2; 6/7=2,8=2,9=2,10=2,19=1,28=1/1; 99/5=1,9=1/99; ---------------------------- Single point NH3 calculation ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N X1 N RX H1 N RNH X1 DUMB H2 N RNH X1 DUMB H1 DIHE 0 H3 N RNH X1 DUMB H1 -DIHE 0 Variables: RX 1.02 RNH 1.02 DIHE 120. DUMB 108. ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 N 2 X 1 1.020000( 1) 3 2 H 1 1.020000( 2) 2 108.000( 5) 4 3 H 1 1.020000( 3) 2 108.000( 6) 3 120.000( 8) 0 5 4 H 1 1.020000( 4) 2 108.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 0.000000 2 -1 0.000000 0.000000 1.020000 3 1 0.970078 0.000000 -0.315197 4 1 -0.485039 -0.840112 -0.315197 5 1 -0.485039 0.840112 -0.315197 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 X 1.020000 0.000000 3 H 1.020000 1.650395 0.000000 4 H 1.020000 1.650395 1.680224 0.000000 5 H 1.020000 1.650395 1.680224 1.680224 0.000000 Interatomic angles: X2-N1-H3=108. X2-N1-H4=108. H3-N1-H4=110.9015 X2-N1-H5=108. H3-N1-H5=110.9015 H4-N1-H5=110.9015 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 0.094559 2 1 0.000000 0.970078 -0.220638 3 1 0.840112 -0.485039 -0.220638 4 1 -0.840112 -0.485039 -0.220638 ---------------------------------------------------------- I have two questions about these: (1) First, how do I change the input so I can run multiple geometries at once? For example, I would like to change a bond length from 0.8 Angstroms to 1.6 Angstroms in increments of 0.1 Angstroms? (2) I ran these SYMMETRIC cases for CH4 and NH3 to see if my input deck was correct? But, I was surprised to see that when Gaussian 94 calculated the Interatomic angles they didn't have the symmetry I expected. Notice in NH3 that the H-N-H bond angles are not 111 degrees like I had expected. Am I misunderstanding this? Thanks everybody, HH p.s. shouldn't these last 2 H-C-H bond angles for CH4 be 109.5 too??? H2-C1-H5=109.5 H3-C1-H5=109.4424 H4-C1-H5=109.4424