| Chapter 20. Analyzing the Lewis Dot Structure of a Molecule (LEWIS) | ||
|---|---|---|
|
Part II. AMPAC™ 10 Examples |  |
| Chapter 20. Analyzing the Lewis Dot Structure of a Molecule (LEWIS) | ||
|---|---|---|
|
|
Part II. AMPAC™ 10 Examples | |
Table of Contents
The new keyword LEWIS has two different (but closely related) purposes. The first is to analyze and describe how the electrons distribute themselves into bonds, lone pairs, etc. This is roughly equivalent to the lewis dot structure of a molecule and may be of chemical interest. The second and more important purpose is to use that information to generate an initial set of molecular orbitals and density to serve as a starting guess for the SCF portion of the calculation. In many cases, this provides a superior initial guess (compared to the default diagonal density guess) and so may reduce the time needed to solve for the energy. Having a good starting density is particularly important when using SPARSE.
LEWIS operates by a heuristic algorithm, so only certain parts of it will be active given the particular molecule being studied. Since no one molecule can fully demonstrate its functional capacities, the example presented here is one that is sufficiently large and complex to demonstrate the major ideas. (A large number of additional examples can be found in the test suite that comes with AMPAC.) Our example is a porphyrin ring (with no metal in the center). The presence of a large aromatic ring system represents a special challenge to the LEWIS algorithm because these bonds must be carefully reduced into alternating single and double bonds in order to be able to generate an initial guess density.
pm6 rhf singlet 1scf gradients lewis prtlws=2 scfprt 
Porphyrin ring (C32H18N8)
Lewis: Complex aromatic ring
N 0.000000 0 0.000000 0 0.000000 0 0 0 0
N 2.874970 1 0.000000 0 0.000000 0 1 0 0
N 2.874580 1 93.077900 1 0.000000 0 2 1 0
N 2.921470 1 87.806000 1 -3.080260 1 1 2 3
C 1.332130 1 82.841360 1 176.817000 1 1 2 3
C 1.433600 1 167.914570 1 136.669400 1 2 1 5
C 1.453240 1 167.556280 1 17.043460 1 3 2 1
C 1.397030 1 79.092520 1 -177.336930 1 4 1 2
C 1.397030 1 170.229130 1 5.445240 1 4 1 2
C 1.332070 1 82.860300 1 -176.731000 1 3 2 1
C 1.433550 1 77.742340 1 4.774920 1 2 1 5
C 1.453210 1 167.533810 1 -57.886250 1 1 2 6
N 1.404420 1 125.340860 1 -4.101780 1 5 1 2
N 1.310130 1 128.723460 1 45.860920 1 6 2 1
N 1.301340 1 126.014860 1 -14.414550 1 7 3 2
N 1.392390 1 127.961660 1 0.630870 1 8 4 1
C 1.475420 1 110.569590 1 176.662240 1 5 1 2
C 1.477030 1 106.331550 1 -135.765240 1 6 2 1
C 1.476100 1 106.760040 1 165.462990 1 7 3 2
C 1.430720 1 106.952280 1 -179.504570 1 8 4 1
C 1.427380 1 107.713740 1 0.009500 1 20 8 4
C 1.421980 1 106.918310 1 0.004010 1 19 7 3
C 1.418790 1 108.382940 1 3.960800 1 18 6 2
C 1.421980 1 106.541650 1 0.058250 1 17 5 1
C 1.381380 1 132.441280 1 -179.968200 1 17 5 1
C 1.380550 1 130.690130 1 -176.052870 1 18 6 2
C 1.381090 1 132.243200 1 -179.960460 1 19 7 3
C 1.407780 1 131.969590 1 179.983830 1 20 8 4
C 1.407780 1 120.315600 1 179.982680 1 21 20 8
C 1.381370 1 121.015980 1 -179.972380 1 22 19 7
C 1.380560 1 120.924830 1 179.981410 1 23 18 6
C 1.381100 1 120.839370 1 179.972460 1 24 17 5
C 1.398990 1 117.804090 1 -179.972490 1 25 17 5
C 1.401180 1 117.915470 1 -179.931600 1 26 18 6
C 1.399420 1 117.835420 1 179.969920 1 27 19 7
C 1.373630 1 118.243470 1 -179.979940 1 28 20 8
C 1.373630 1 118.244190 1 0.003860 1 29 21 20
C 1.398990 1 117.806250 1 -0.001020 1 30 22 19
C 1.401180 1 117.913460 1 -0.040780 1 31 23 18
C 1.399410 1 117.833760 1 0.007410 1 32 24 17
H 1.094820 1 121.125680 1 0.025360 1 25 17 5
H 1.095460 1 121.080870 1 0.058310 1 26 18 6
H 1.094910 1 121.135700 1 -0.027930 1 27 19 7
H 1.094420 1 119.976010 1 0.036020 1 28 20 8
H 1.094420 1 119.976340 1 179.989850 1 29 21 20
H 1.094820 1 121.127210 1 -179.987330 1 30 22 19
H 1.095460 1 121.079510 1 179.968950 1 31 23 18
H 1.094910 1 121.131960 1 -179.994720 1 32 24 17
H 1.095300 1 119.223170 1 179.995630 1 33 25 17
H 1.095640 1 119.148120 1 179.954640 1 34 26 18
H 1.095480 1 119.160050 1 -179.999040 1 35 27 19
H 1.094990 1 119.968940 1 -179.988820 1 36 28 20
H 1.094990 1 119.968720 1 179.990790 1 37 29 21
H 1.095300 1 119.222530 1 179.997000 1 38 30 22
H 1.095640 1 119.149010 1 -179.953110 1 39 31 23
H 1.095480 1 119.161490 1 179.996700 1 40 32 24
H 2.309050 1 18.461570 1 -31.309930 1 1 2 6
H 2.335400 1 70.091290 1 -2.451780 1 1 2 3
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
|
Keyword LEWIS activates the use of the lewis dot structure as the initial guess for calculating the energy. PRTLWS ≥ 1 is required to actually report information from the lewis dot structure analysis. |
Only the portion of the output file corresponding to the lewis analysis is shown here, since the rest of the job proceeds normally. Sections which have been removed are marked by “=========”. A complete copy of the file is found in the test suite results directory.
Timestamp: 2011-08-31-12-45-43-0000001390-win64
User Info: John Millam, Nahum,
*******************************************************************************
PM6 CALCULATION RESULTS
*******************************************************************************
* AMPAC Version 10.0.1
* Presented by:
*
* Semichem, Inc.
* www.semichem.com
*
* PM6 - THE PM6 HAMILTONIAN TO BE USED
* RHF - RESTRICTED HARTREE-FOCK CALCULATION
* 1SCF - READ KEYWORD BUT DO 1 SCF AND THEN STOP
* SCFPRT - MONITOR CONVERGANCE IN DENSITY MATRIX
* LEWIS - GENERATE INITIAL GUESS BASED ON THE MOLECULE'S LEWIS DOT STRUCTURE
* PRTLWS - PRINTOUT LEVEL IN LEWIS GUESS = 2
* GRADIENTS- ALL GRADIENTS TO BE PRINTED
* SINGLET - IS THE REQUIRED SPIN MULTIPLICITY
*******************************************************************************
PM6 RHF SINGLET 1SCF GRADIENTS LEWIS PRTLWS=2 SCFPRT
Porphyrin ring (C32H18N8)
Lewis: Complex aromatic ring
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 N
2 N 2.87497 * 1
3 N 2.87458 * 93.07790 * 2 1
==========
BOND AND NEIGHBOR TABLE
TO ATOM TYPE TO ATOM TYPE TO ATOM TYPE TO ATOM TYPE
ATOM :-------------------------------------------------------------------
1(N ): 5(C ) AROMT 12(C ) SING
2(N ): 6(C ) SING 11(C ) SING 57(H ) SING
3(N ): 7(C ) SING 10(C ) AROMT
4(N ): 8(C ) SING 9(C ) SING 58(H ) SING
5(C ): 1(N ) AROMT 13(N ) SING 17(C ) SING
6(C ): 2(N ) SING 14(N ) DBLE 18(C ) SING
7(C ): 3(N ) SING 15(N ) DBLE 19(C ) SING
8(C ): 4(N ) SING 16(N ) SING 20(C ) AROMT
9(C ): 4(N ) SING 15(N ) SING 21(C ) AROMT
10(C ): 3(N ) AROMT 14(N ) SING 22(C ) SING
11(C ): 2(N ) SING 13(N ) DBLE 23(C ) SING
12(C ): 1(N ) SING 16(N ) DBLE 24(C ) SING
13(N ): 5(C ) SING 11(C ) DBLE
14(N ): 6(C ) DBLE 10(C ) SING
15(N ): 7(C ) DBLE 9(C ) SING
16(N ): 8(C ) SING 12(C ) DBLE
17(C ): 5(C ) SING 24(C ) AROMT 25(C ) DBLE
18(C ): 6(C ) SING 23(C ) AROMT 26(C ) DBLE
19(C ): 7(C ) SING 22(C ) AROMT 27(C ) DBLE
20(C ): 8(C ) AROMT 21(C ) AROMT 28(C ) AROMT
21(C ): 9(C ) AROMT 20(C ) AROMT 29(C ) AROMT
22(C ): 10(C ) SING 19(C ) AROMT 30(C ) DBLE
23(C ): 11(C ) SING 18(C ) AROMT 31(C ) DBLE
24(C ): 12(C ) SING 17(C ) AROMT 32(C ) DBLE
25(C ): 17(C ) DBLE 33(C ) AROMT 41(H ) SING
26(C ): 18(C ) DBLE 34(C ) AROMT 42(H ) SING
27(C ): 19(C ) DBLE 35(C ) AROMT 43(H ) SING
28(C ): 20(C ) AROMT 36(C ) DBLE 44(H ) SING
29(C ): 21(C ) AROMT 37(C ) DBLE 45(H ) SING
30(C ): 22(C ) DBLE 38(C ) AROMT 46(H ) SING
31(C ): 23(C ) DBLE 39(C ) AROMT 47(H ) SING
32(C ): 24(C ) DBLE 40(C ) AROMT 48(H ) SING
33(C ): 25(C ) AROMT 40(C ) AROMT 49(H ) SING
34(C ): 26(C ) AROMT 39(C ) AROMT 50(H ) SING
35(C ): 27(C ) AROMT 38(C ) AROMT 51(H ) SING
36(C ): 28(C ) DBLE 37(C ) AROMT 52(H ) SING
37(C ): 29(C ) DBLE 36(C ) AROMT 53(H ) SING
38(C ): 30(C ) AROMT 35(C ) AROMT 54(H ) SING
39(C ): 31(C ) AROMT 34(C ) AROMT 55(H ) SING
40(C ): 32(C ) AROMT 33(C ) AROMT 56(H ) SING
41(H ): 25(C ) SING
42(H ): 26(C ) SING
43(H ): 27(C ) SING
44(H ): 28(C ) SING
45(H ): 29(C ) SING
46(H ): 30(C ) SING
47(H ): 31(C ) SING
48(H ): 32(C ) SING
49(H ): 33(C ) SING
50(H ): 34(C ) SING
51(H ): 35(C ) SING
52(H ): 36(C ) SING
53(H ): 37(C ) SING
54(H ): 38(C ) SING
55(H ): 39(C ) SING
56(H ): 40(C ) SING
57(H ): 2(N ) SING
58(H ): 4(N ) SING
LEWIS DOT STRUCTURE INFO 
SINGL DOUBL TRIPL SIGMA PI 3C-2E LONE LONE LONE NUM # DO-
ATOM : BONDS BONDS BONDS BONDS BONDS BONDS PAIRS ALPHA BETA CHARG BASIS MAINS
1(N ): 2 0 0 2 0 0 1 1 0 0 4 4
2(N ): 3 0 0 3 0 0 1 0 0 0 4 4
3(N ): 2 0 0 2 0 0 1 1 0 0 4 4
4(N ): 3 0 0 3 0 0 1 0 0 0 4 4
5(C ): 3 0 0 3 0 0 0 1 0 0 4 4
6(C ): 2 1 0 3 1 0 0 0 0 0 4 4
7(C ): 2 1 0 3 1 0 0 0 0 0 4 4
8(C ): 3 0 0 3 0 0 0 1 0 0 4 4
9(C ): 3 0 0 3 0 0 0 1 0 0 4 4
10(C ): 3 0 0 3 0 0 0 1 0 0 4 4
11(C ): 2 1 0 3 1 0 0 0 0 0 4 4
12(C ): 2 1 0 3 1 0 0 0 0 0 4 4
13(N ): 1 1 0 2 1 0 1 0 0 0 4 4
14(N ): 1 1 0 2 1 0 1 0 0 0 4 4
15(N ): 1 1 0 2 1 0 1 0 0 0 4 4
16(N ): 1 1 0 2 1 0 1 0 0 0 4 4
17(C ): 2 1 0 3 1 0 0 0 0 0 4 4
18(C ): 2 1 0 3 1 0 0 0 0 0 4 4
19(C ): 2 1 0 3 1 0 0 0 0 0 4 4
20(C ): 3 0 0 3 0 0 0 1 0 0 4 4
21(C ): 3 0 0 3 0 0 0 1 0 0 4 4
22(C ): 2 1 0 3 1 0 0 0 0 0 4 4
23(C ): 2 1 0 3 1 0 0 0 0 0 4 4
24(C ): 2 1 0 3 1 0 0 0 0 0 4 4
25(C ): 2 1 0 3 1 0 0 0 0 0 4 4
26(C ): 2 1 0 3 1 0 0 0 0 0 4 4
27(C ): 2 1 0 3 1 0 0 0 0 0 4 4
28(C ): 2 1 0 3 1 0 0 0 0 0 4 4
29(C ): 2 1 0 3 1 0 0 0 0 0 4 4
30(C ): 2 1 0 3 1 0 0 0 0 0 4 4
31(C ): 2 1 0 3 1 0 0 0 0 0 4 4
32(C ): 2 1 0 3 1 0 0 0 0 0 4 4
33(C ): 3 0 0 3 0 0 0 1 0 0 4 4
34(C ): 3 0 0 3 0 0 0 1 0 0 4 4
35(C ): 3 0 0 3 0 0 0 1 0 0 4 4
36(C ): 2 1 0 3 1 0 0 0 0 0 4 4
37(C ): 2 1 0 3 1 0 0 0 0 0 4 4
38(C ): 3 0 0 3 0 0 0 1 0 0 4 4
39(C ): 3 0 0 3 0 0 0 1 0 0 4 4
40(C ): 3 0 0 3 0 0 0 1 0 0 4 4
41(H ): 1 0 0 1 0 0 0 0 0 0 1 1
42(H ): 1 0 0 1 0 0 0 0 0 0 1 1
43(H ): 1 0 0 1 0 0 0 0 0 0 1 1
44(H ): 1 0 0 1 0 0 0 0 0 0 1 1
45(H ): 1 0 0 1 0 0 0 0 0 0 1 1
46(H ): 1 0 0 1 0 0 0 0 0 0 1 1
47(H ): 1 0 0 1 0 0 0 0 0 0 1 1
48(H ): 1 0 0 1 0 0 0 0 0 0 1 1
49(H ): 1 0 0 1 0 0 0 0 0 0 1 1
50(H ): 1 0 0 1 0 0 0 0 0 0 1 1
51(H ): 1 0 0 1 0 0 0 0 0 0 1 1
52(H ): 1 0 0 1 0 0 0 0 0 0 1 1
53(H ): 1 0 0 1 0 0 0 0 0 0 1 1
54(H ): 1 0 0 1 0 0 0 0 0 0 1 1
55(H ): 1 0 0 1 0 0 0 0 0 0 1 1
56(H ): 1 0 0 1 0 0 0 0 0 0 1 1
57(H ): 1 0 0 1 0 0 0 0 0 0 1 1
58(H ): 1 0 0 1 0 0 0 0 0 0 1 1
:
TOTALS : 108 24 0 132 24 0 8 14 0 0 178 178
CURRENT CHARGE= 0; CURRENT MULTIPLICITY= 15
BONDER: CONVERT AROMATIC BOND TO DOUBLE BOND 1 5 
BONDER: CONVERT AROMATIC BOND TO DOUBLE BOND 3 10
BONDER: CONVERT AROMATIC BOND TO DOUBLE BOND 8 20
BONDER: CONVERT AROMATIC BOND TO DOUBLE BOND 9 21
BONDER: CONVERT AROMATIC BOND TO DOUBLE BOND 33 40
BONDER: CONVERT AROMATIC BOND TO DOUBLE BOND 34 39
BONDER: CONVERT AROMATIC BOND TO DOUBLE BOND 35 38
REVISED BOND AND NEIGHBOR TABLE
TO ATOM TYPE TO ATOM TYPE TO ATOM TYPE TO ATOM TYPE
ATOM :-------------------------------------------------------------------
1(N ): 5(C ) DBLE 12(C ) SING
2(N ): 6(C ) SING 11(C ) SING 57(H ) SING
3(N ): 7(C ) SING 10(C ) DBLE
4(N ): 8(C ) SING 9(C ) SING 58(H ) SING
5(C ): 1(N ) DBLE 13(N ) SING 17(C ) SING
6(C ): 2(N ) SING 14(N ) DBLE 18(C ) SING
7(C ): 3(N ) SING 15(N ) DBLE 19(C ) SING
8(C ): 4(N ) SING 16(N ) SING 20(C ) DBLE
9(C ): 4(N ) SING 15(N ) SING 21(C ) DBLE
10(C ): 3(N ) DBLE 14(N ) SING 22(C ) SING
11(C ): 2(N ) SING 13(N ) DBLE 23(C ) SING
12(C ): 1(N ) SING 16(N ) DBLE 24(C ) SING
13(N ): 5(C ) SING 11(C ) DBLE
14(N ): 6(C ) DBLE 10(C ) SING
15(N ): 7(C ) DBLE 9(C ) SING
16(N ): 8(C ) SING 12(C ) DBLE
17(C ): 5(C ) SING 24(C ) SING 25(C ) DBLE
18(C ): 6(C ) SING 23(C ) SING 26(C ) DBLE
19(C ): 7(C ) SING 22(C ) SING 27(C ) DBLE
20(C ): 8(C ) DBLE 21(C ) SING 28(C ) SING
21(C ): 9(C ) DBLE 20(C ) SING 29(C ) SING
22(C ): 10(C ) SING 19(C ) SING 30(C ) DBLE
23(C ): 11(C ) SING 18(C ) SING 31(C ) DBLE
24(C ): 12(C ) SING 17(C ) SING 32(C ) DBLE
25(C ): 17(C ) DBLE 33(C ) SING 41(H ) SING
26(C ): 18(C ) DBLE 34(C ) SING 42(H ) SING
27(C ): 19(C ) DBLE 35(C ) SING 43(H ) SING
28(C ): 20(C ) SING 36(C ) DBLE 44(H ) SING
29(C ): 21(C ) SING 37(C ) DBLE 45(H ) SING
30(C ): 22(C ) DBLE 38(C ) SING 46(H ) SING
31(C ): 23(C ) DBLE 39(C ) SING 47(H ) SING
32(C ): 24(C ) DBLE 40(C ) SING 48(H ) SING
33(C ): 25(C ) SING 40(C ) DBLE 49(H ) SING
34(C ): 26(C ) SING 39(C ) DBLE 50(H ) SING
35(C ): 27(C ) SING 38(C ) DBLE 51(H ) SING
36(C ): 28(C ) DBLE 37(C ) SING 52(H ) SING
37(C ): 29(C ) DBLE 36(C ) SING 53(H ) SING
38(C ): 30(C ) SING 35(C ) DBLE 54(H ) SING
39(C ): 31(C ) SING 34(C ) DBLE 55(H ) SING
40(C ): 32(C ) SING 33(C ) DBLE 56(H ) SING
41(H ): 25(C ) SING
42(H ): 26(C ) SING
43(H ): 27(C ) SING
44(H ): 28(C ) SING
45(H ): 29(C ) SING
46(H ): 30(C ) SING
47(H ): 31(C ) SING
48(H ): 32(C ) SING
49(H ): 33(C ) SING
50(H ): 34(C ) SING
51(H ): 35(C ) SING
52(H ): 36(C ) SING
53(H ): 37(C ) SING
54(H ): 38(C ) SING
55(H ): 39(C ) SING
56(H ): 40(C ) SING
57(H ): 2(N ) SING
58(H ): 4(N ) SING
FINAL LEWIS DOT STRUCTURE INFO
SINGL DOUBL TRIPL SIGMA PI 3C-2E LONE LONE LONE NUM # DO-
ATOM : BONDS BONDS BONDS BONDS BONDS BONDS PAIRS ALPHA BETA CHARG BASIS MAINS
1(N ): 1 1 0 2 1 0 1 0 0 0 4 4
2(N ): 3 0 0 3 0 0 1 0 0 0 4 4
3(N ): 1 1 0 2 1 0 1 0 0 0 4 4
4(N ): 3 0 0 3 0 0 1 0 0 0 4 4
5(C ): 2 1 0 3 1 0 0 0 0 0 4 4
6(C ): 2 1 0 3 1 0 0 0 0 0 4 4
7(C ): 2 1 0 3 1 0 0 0 0 0 4 4
8(C ): 2 1 0 3 1 0 0 0 0 0 4 4
9(C ): 2 1 0 3 1 0 0 0 0 0 4 4
10(C ): 2 1 0 3 1 0 0 0 0 0 4 4
11(C ): 2 1 0 3 1 0 0 0 0 0 4 4
12(C ): 2 1 0 3 1 0 0 0 0 0 4 4
13(N ): 1 1 0 2 1 0 1 0 0 0 4 4
14(N ): 1 1 0 2 1 0 1 0 0 0 4 4
15(N ): 1 1 0 2 1 0 1 0 0 0 4 4
16(N ): 1 1 0 2 1 0 1 0 0 0 4 4
17(C ): 2 1 0 3 1 0 0 0 0 0 4 4
18(C ): 2 1 0 3 1 0 0 0 0 0 4 4
19(C ): 2 1 0 3 1 0 0 0 0 0 4 4
20(C ): 2 1 0 3 1 0 0 0 0 0 4 4
21(C ): 2 1 0 3 1 0 0 0 0 0 4 4
22(C ): 2 1 0 3 1 0 0 0 0 0 4 4
23(C ): 2 1 0 3 1 0 0 0 0 0 4 4
24(C ): 2 1 0 3 1 0 0 0 0 0 4 4
25(C ): 2 1 0 3 1 0 0 0 0 0 4 4
26(C ): 2 1 0 3 1 0 0 0 0 0 4 4
27(C ): 2 1 0 3 1 0 0 0 0 0 4 4
28(C ): 2 1 0 3 1 0 0 0 0 0 4 4
29(C ): 2 1 0 3 1 0 0 0 0 0 4 4
30(C ): 2 1 0 3 1 0 0 0 0 0 4 4
31(C ): 2 1 0 3 1 0 0 0 0 0 4 4
32(C ): 2 1 0 3 1 0 0 0 0 0 4 4
33(C ): 2 1 0 3 1 0 0 0 0 0 4 4
34(C ): 2 1 0 3 1 0 0 0 0 0 4 4
35(C ): 2 1 0 3 1 0 0 0 0 0 4 4
36(C ): 2 1 0 3 1 0 0 0 0 0 4 4
37(C ): 2 1 0 3 1 0 0 0 0 0 4 4
38(C ): 2 1 0 3 1 0 0 0 0 0 4 4
39(C ): 2 1 0 3 1 0 0 0 0 0 4 4
40(C ): 2 1 0 3 1 0 0 0 0 0 4 4
41(H ): 1 0 0 1 0 0 0 0 0 0 1 1
42(H ): 1 0 0 1 0 0 0 0 0 0 1 1
43(H ): 1 0 0 1 0 0 0 0 0 0 1 1
44(H ): 1 0 0 1 0 0 0 0 0 0 1 1
45(H ): 1 0 0 1 0 0 0 0 0 0 1 1
46(H ): 1 0 0 1 0 0 0 0 0 0 1 1
47(H ): 1 0 0 1 0 0 0 0 0 0 1 1
48(H ): 1 0 0 1 0 0 0 0 0 0 1 1
49(H ): 1 0 0 1 0 0 0 0 0 0 1 1
50(H ): 1 0 0 1 0 0 0 0 0 0 1 1
51(H ): 1 0 0 1 0 0 0 0 0 0 1 1
52(H ): 1 0 0 1 0 0 0 0 0 0 1 1
53(H ): 1 0 0 1 0 0 0 0 0 0 1 1
54(H ): 1 0 0 1 0 0 0 0 0 0 1 1
55(H ): 1 0 0 1 0 0 0 0 0 0 1 1
56(H ): 1 0 0 1 0 0 0 0 0 0 1 1
57(H ): 1 0 0 1 0 0 0 0 0 0 1 1
58(H ): 1 0 0 1 0 0 0 0 0 0 1 1
:
TOTALS : 94 38 0 132 38 0 8 0 0 0 178 178
CURRENT CHARGE= 0; CURRENT MULTIPLICITY= 1
CONNECTIVITY IN LEWIS 
| 1 N
1 N | 3.000000
| 2 N
2 N | 3.000000
| 3 N
3 N | 3.000000
| 4 N
4 N | 3.000000
| 1 N 5 C
5 C | 2.000000 4.000000
| 2 N 6 C
6 C | 1.000000 4.000000
| 3 N 7 C
7 C | 1.000000 4.000000
| 4 N 8 C
8 C | 1.000000 4.000000
| 4 N 9 C
9 C | 1.000000 4.000000
| 3 N 10 C
10 C | 2.000000 4.000000
| 2 N 11 C
11 C | 1.000000 4.000000
| 1 N 12 C
12 C | 1.000000 4.000000
| 5 C 11 C 13 N
13 N | 1.000000 2.000000 3.000000
| 6 C 10 C 14 N
14 N | 2.000000 1.000000 3.000000
| 7 C 9 C 15 N
15 N | 2.000000 1.000000 3.000000
| 8 C 12 C 16 N
16 N | 1.000000 2.000000 3.000000
| 5 C 17 C
17 C | 1.000000 4.000000
| 6 C 18 C
18 C | 1.000000 4.000000
| 7 C 19 C
19 C | 1.000000 4.000000
| 8 C 20 C
20 C | 2.000000 4.000000
| 9 C 20 C 21 C
21 C | 2.000000 1.000000 4.000000
| 10 C 19 C 22 C
22 C | 1.000000 1.000000 4.000000
| 11 C 18 C 23 C
23 C | 1.000000 1.000000 4.000000
| 12 C 17 C 24 C
24 C | 1.000000 1.000000 4.000000
| 17 C 25 C
25 C | 2.000000 4.000000
| 18 C 26 C
26 C | 2.000000 4.000000
| 19 C 27 C
27 C | 2.000000 4.000000
| 20 C 28 C
28 C | 1.000000 4.000000
| 21 C 29 C
29 C | 1.000000 4.000000
| 22 C 30 C
30 C | 2.000000 4.000000
| 23 C 31 C
31 C | 2.000000 4.000000
| 24 C 32 C
32 C | 2.000000 4.000000
| 25 C 33 C
33 C | 1.000000 4.000000
| 26 C 34 C
34 C | 1.000000 4.000000
| 27 C 35 C
35 C | 1.000000 4.000000
| 28 C 36 C
36 C | 2.000000 4.000000
| 29 C 36 C 37 C
37 C | 2.000000 1.000000 4.000000
| 30 C 35 C 38 C
38 C | 1.000000 2.000000 4.000000
| 31 C 34 C 39 C
39 C | 1.000000 2.000000 4.000000
| 32 C 33 C 40 C
40 C | 1.000000 2.000000 4.000000
| 25 C 41 H
41 H | 1.000000 1.000000
| 26 C 42 H
42 H | 1.000000 1.000000
| 27 C 43 H
43 H | 1.000000 1.000000
| 28 C 44 H
44 H | 1.000000 1.000000
| 29 C 45 H
45 H | 1.000000 1.000000
| 30 C 46 H
46 H | 1.000000 1.000000
| 31 C 47 H
47 H | 1.000000 1.000000
| 32 C 48 H
48 H | 1.000000 1.000000
| 33 C 49 H
49 H | 1.000000 1.000000
| 34 C 50 H
50 H | 1.000000 1.000000
| 35 C 51 H
51 H | 1.000000 1.000000
| 36 C 52 H
52 H | 1.000000 1.000000
| 37 C 53 H
53 H | 1.000000 1.000000
| 38 C 54 H
54 H | 1.000000 1.000000
| 39 C 55 H
55 H | 1.000000 1.000000
| 40 C 56 H
56 H | 1.000000 1.000000
| 2 N 57 H
57 H | 1.000000 1.000000
| 4 N 58 H
58 H | 1.000000 1.000000
MOLECULAR ORBITAL INFORMATION 
MO NUMBER MO TYPE ATOM 1 INDEX ATOM 2 INDEX ATOM 3 INDEX
1 SIG BOND 1(N ) 1 5(C ) 65
2 SIG BOND 1(N ) 5 12(C ) 177
3 LONE PAIR 1(N ) 9
4 SIG BOND 2(N ) 17 6(C ) 81
5 SIG BOND 2(N ) 21 11(C ) 161
6 SIG BOND 2(N ) 25 57(H ) 657
7 LONE PAIR 2(N ) 29
8 SIG BOND 3(N ) 33 7(C ) 97
9 SIG BOND 3(N ) 37 10(C ) 145
10 LONE PAIR 3(N ) 41
11 SIG BOND 4(N ) 49 8(C ) 113
12 SIG BOND 4(N ) 53 9(C ) 129
13 SIG BOND 4(N ) 57 58(H ) 658
14 LONE PAIR 4(N ) 61
15 SIG BOND 5(C ) 69 13(N ) 193
16 SIG BOND 5(C ) 73 17(C ) 257
17 PI BOND 1(N ) 13 5(C ) 77
18 SIG BOND 6(C ) 85 14(N ) 209
19 SIG BOND 6(C ) 89 18(C ) 273
20 SIG BOND 7(C ) 101 15(N ) 225
21 SIG BOND 7(C ) 105 19(C ) 289
22 SIG BOND 8(C ) 117 16(N ) 241
23 SIG BOND 8(C ) 121 20(C ) 305
24 SIG BOND 9(C ) 133 15(N ) 229
25 SIG BOND 9(C ) 137 21(C ) 321
26 SIG BOND 10(C ) 149 14(N ) 213
27 SIG BOND 10(C ) 153 22(C ) 337
28 PI BOND 3(N ) 45 10(C ) 157
29 SIG BOND 11(C ) 165 13(N ) 197
30 SIG BOND 11(C ) 169 23(C ) 353
31 SIG BOND 12(C ) 181 16(N ) 245
32 SIG BOND 12(C ) 185 24(C ) 369
33 LONE PAIR 13(N ) 201
34 PI BOND 11(C ) 173 13(N ) 205
35 LONE PAIR 14(N ) 217
36 PI BOND 6(C ) 93 14(N ) 221
37 LONE PAIR 15(N ) 233
38 PI BOND 7(C ) 109 15(N ) 237
39 LONE PAIR 16(N ) 249
40 PI BOND 12(C ) 189 16(N ) 253
41 SIG BOND 17(C ) 261 24(C ) 373
42 SIG BOND 17(C ) 265 25(C ) 385
43 SIG BOND 18(C ) 277 23(C ) 357
44 SIG BOND 18(C ) 281 26(C ) 401
45 SIG BOND 19(C ) 293 22(C ) 341
46 SIG BOND 19(C ) 297 27(C ) 417
47 SIG BOND 20(C ) 309 21(C ) 325
48 SIG BOND 20(C ) 313 28(C ) 433
49 PI BOND 8(C ) 125 20(C ) 317
50 SIG BOND 21(C ) 329 29(C ) 449
51 PI BOND 9(C ) 141 21(C ) 333
52 SIG BOND 22(C ) 345 30(C ) 465
53 SIG BOND 23(C ) 361 31(C ) 481
54 SIG BOND 24(C ) 377 32(C ) 497
55 SIG BOND 25(C ) 389 33(C ) 513
56 SIG BOND 25(C ) 393 41(H ) 641
57 PI BOND 17(C ) 269 25(C ) 397
58 SIG BOND 26(C ) 405 34(C ) 529
59 SIG BOND 26(C ) 409 42(H ) 642
60 PI BOND 18(C ) 285 26(C ) 413
61 SIG BOND 27(C ) 421 35(C ) 545
62 SIG BOND 27(C ) 425 43(H ) 643
63 PI BOND 19(C ) 301 27(C ) 429
64 SIG BOND 28(C ) 437 36(C ) 561
65 SIG BOND 28(C ) 441 44(H ) 644
66 SIG BOND 29(C ) 453 37(C ) 577
67 SIG BOND 29(C ) 457 45(H ) 645
68 SIG BOND 30(C ) 469 38(C ) 593
69 SIG BOND 30(C ) 473 46(H ) 646
70 PI BOND 22(C ) 349 30(C ) 477
71 SIG BOND 31(C ) 485 39(C ) 609
72 SIG BOND 31(C ) 489 47(H ) 647
73 PI BOND 23(C ) 365 31(C ) 493
74 SIG BOND 32(C ) 501 40(C ) 625
75 SIG BOND 32(C ) 505 48(H ) 648
76 PI BOND 24(C ) 381 32(C ) 509
77 SIG BOND 33(C ) 517 40(C ) 629
78 SIG BOND 33(C ) 521 49(H ) 649
79 SIG BOND 34(C ) 533 39(C ) 613
80 SIG BOND 34(C ) 537 50(H ) 650
81 SIG BOND 35(C ) 549 38(C ) 597
82 SIG BOND 35(C ) 553 51(H ) 651
83 SIG BOND 36(C ) 565 37(C ) 581
84 SIG BOND 36(C ) 569 52(H ) 652
85 PI BOND 28(C ) 445 36(C ) 573
86 SIG BOND 37(C ) 585 53(H ) 653
87 PI BOND 29(C ) 461 37(C ) 589
88 SIG BOND 38(C ) 601 54(H ) 654
89 PI BOND 35(C ) 557 38(C ) 605
90 SIG BOND 39(C ) 617 55(H ) 655
91 PI BOND 34(C ) 541 39(C ) 621
92 SIG BOND 40(C ) 633 56(H ) 656
93 PI BOND 33(C ) 525 40(C ) 637
94 ANTI SIG 1(N ) 1 5(C ) 65
95 ANTI SIG 1(N ) 5 12(C ) 177
96 ANTI SIG 2(N ) 17 6(C ) 81
97 ANTI SIG 2(N ) 21 11(C ) 161
98 ANTI SIG 2(N ) 25 57(H ) 657
99 ANTI SIG 3(N ) 33 7(C ) 97
100 ANTI SIG 3(N ) 37 10(C ) 145
101 ANTI SIG 4(N ) 49 8(C ) 113
102 ANTI SIG 4(N ) 53 9(C ) 129
103 ANTI SIG 4(N ) 57 58(H ) 658
104 ANTI SIG 5(C ) 69 13(N ) 193
105 ANTI SIG 5(C ) 73 17(C ) 257
106 ANTI PI 1(N ) 13 5(C ) 77
107 ANTI SIG 6(C ) 85 14(N ) 209
108 ANTI SIG 6(C ) 89 18(C ) 273
109 ANTI SIG 7(C ) 101 15(N ) 225
110 ANTI SIG 7(C ) 105 19(C ) 289
111 ANTI SIG 8(C ) 117 16(N ) 241
112 ANTI SIG 8(C ) 121 20(C ) 305
113 ANTI SIG 9(C ) 133 15(N ) 229
114 ANTI SIG 9(C ) 137 21(C ) 321
115 ANTI SIG 10(C ) 149 14(N ) 213
116 ANTI SIG 10(C ) 153 22(C ) 337
117 ANTI PI 3(N ) 45 10(C ) 157
118 ANTI SIG 11(C ) 165 13(N ) 197
119 ANTI SIG 11(C ) 169 23(C ) 353
120 ANTI SIG 12(C ) 181 16(N ) 245
121 ANTI SIG 12(C ) 185 24(C ) 369
122 ANTI PI 11(C ) 173 13(N ) 205
123 ANTI PI 6(C ) 93 14(N ) 221
124 ANTI PI 7(C ) 109 15(N ) 237
125 ANTI PI 12(C ) 189 16(N ) 253
126 ANTI SIG 17(C ) 261 24(C ) 373
127 ANTI SIG 17(C ) 265 25(C ) 385
128 ANTI SIG 18(C ) 277 23(C ) 357
129 ANTI SIG 18(C ) 281 26(C ) 401
130 ANTI SIG 19(C ) 293 22(C ) 341
131 ANTI SIG 19(C ) 297 27(C ) 417
132 ANTI SIG 20(C ) 309 21(C ) 325
133 ANTI SIG 20(C ) 313 28(C ) 433
134 ANTI PI 8(C ) 125 20(C ) 317
135 ANTI SIG 21(C ) 329 29(C ) 449
136 ANTI PI 9(C ) 141 21(C ) 333
137 ANTI SIG 22(C ) 345 30(C ) 465
138 ANTI SIG 23(C ) 361 31(C ) 481
139 ANTI SIG 24(C ) 377 32(C ) 497
140 ANTI SIG 25(C ) 389 33(C ) 513
141 ANTI SIG 25(C ) 393 41(H ) 641
142 ANTI PI 17(C ) 269 25(C ) 397
143 ANTI SIG 26(C ) 405 34(C ) 529
144 ANTI SIG 26(C ) 409 42(H ) 642
145 ANTI PI 18(C ) 285 26(C ) 413
146 ANTI SIG 27(C ) 421 35(C ) 545
147 ANTI SIG 27(C ) 425 43(H ) 643
148 ANTI PI 19(C ) 301 27(C ) 429
149 ANTI SIG 28(C ) 437 36(C ) 561
150 ANTI SIG 28(C ) 441 44(H ) 644
151 ANTI SIG 29(C ) 453 37(C ) 577
152 ANTI SIG 29(C ) 457 45(H ) 645
153 ANTI SIG 30(C ) 469 38(C ) 593
154 ANTI SIG 30(C ) 473 46(H ) 646
155 ANTI PI 22(C ) 349 30(C ) 477
156 ANTI SIG 31(C ) 485 39(C ) 609
157 ANTI SIG 31(C ) 489 47(H ) 647
158 ANTI PI 23(C ) 365 31(C ) 493
159 ANTI SIG 32(C ) 501 40(C ) 625
160 ANTI SIG 32(C ) 505 48(H ) 648
161 ANTI PI 24(C ) 381 32(C ) 509
162 ANTI SIG 33(C ) 517 40(C ) 629
163 ANTI SIG 33(C ) 521 49(H ) 649
164 ANTI SIG 34(C ) 533 39(C ) 613
165 ANTI SIG 34(C ) 537 50(H ) 650
166 ANTI SIG 35(C ) 549 38(C ) 597
167 ANTI SIG 35(C ) 553 51(H ) 651
168 ANTI SIG 36(C ) 565 37(C ) 581
169 ANTI SIG 36(C ) 569 52(H ) 652
170 ANTI PI 28(C ) 445 36(C ) 573
171 ANTI SIG 37(C ) 585 53(H ) 653
172 ANTI PI 29(C ) 461 37(C ) 589
173 ANTI SIG 38(C ) 601 54(H ) 654
174 ANTI PI 35(C ) 557 38(C ) 605
175 ANTI SIG 39(C ) 617 55(H ) 655
176 ANTI PI 34(C ) 541 39(C ) 621
177 ANTI SIG 40(C ) 633 56(H ) 656
178 ANTI PI 33(C ) 525 40(C ) 637
REVISED BOND AND NEIGHBOR TABLE 
TO ATOM TYPE MO# TO ATOM TYPE MO# TO ATOM TYPE MO#
ATOM :-------------------------------------------------------------------------
1(N ): 5(C ) SIGMA 1 12(C ) SIGMA 2 0 LPAIR 3
: 5(C ) PI 17
2(N ): 6(C ) SIGMA 4 11(C ) SIGMA 5 57(H ) SIGMA 6
: 0 LPAIR 7
3(N ): 7(C ) SIGMA 8 10(C ) SIGMA 9 0 LPAIR 10
: 10(C ) PI 28
4(N ): 8(C ) SIGMA 11 9(C ) SIGMA 12 58(H ) SIGMA 13
: 0 LPAIR 14
5(C ): 1(N ) SIGMA 1 13(N ) SIGMA 15 17(C ) SIGMA 16
: 1(N ) PI 17
6(C ): 2(N ) SIGMA 4 14(N ) SIGMA 18 18(C ) SIGMA 19
: 14(N ) PI 36
7(C ): 3(N ) SIGMA 8 15(N ) SIGMA 20 19(C ) SIGMA 21
: 15(N ) PI 38
8(C ): 4(N ) SIGMA 11 16(N ) SIGMA 22 20(C ) SIGMA 23
: 20(C ) PI 49
9(C ): 4(N ) SIGMA 12 15(N ) SIGMA 24 21(C ) SIGMA 25
: 21(C ) PI 51
10(C ): 3(N ) SIGMA 9 14(N ) SIGMA 26 22(C ) SIGMA 27
: 3(N ) PI 28
11(C ): 2(N ) SIGMA 5 13(N ) SIGMA 29 23(C ) SIGMA 30
: 13(N ) PI 34
12(C ): 1(N ) SIGMA 2 16(N ) SIGMA 31 24(C ) SIGMA 32
: 16(N ) PI 40
13(N ): 5(C ) SIGMA 15 11(C ) SIGMA 29 0 LPAIR 33
: 11(C ) PI 34
14(N ): 6(C ) SIGMA 18 10(C ) SIGMA 26 0 LPAIR 35
: 6(C ) PI 36
15(N ): 7(C ) SIGMA 20 9(C ) SIGMA 24 0 LPAIR 37
: 7(C ) PI 38
16(N ): 8(C ) SIGMA 22 12(C ) SIGMA 31 0 LPAIR 39
: 12(C ) PI 40
17(C ): 5(C ) SIGMA 16 24(C ) SIGMA 41 25(C ) SIGMA 42
: 25(C ) PI 57
18(C ): 6(C ) SIGMA 19 23(C ) SIGMA 43 26(C ) SIGMA 44
: 26(C ) PI 60
19(C ): 7(C ) SIGMA 21 22(C ) SIGMA 45 27(C ) SIGMA 46
: 27(C ) PI 63
20(C ): 8(C ) SIGMA 23 21(C ) SIGMA 47 28(C ) SIGMA 48
: 8(C ) PI 49
21(C ): 9(C ) SIGMA 25 20(C ) SIGMA 47 29(C ) SIGMA 50
: 9(C ) PI 51
22(C ): 10(C ) SIGMA 27 19(C ) SIGMA 45 30(C ) SIGMA 52
: 30(C ) PI 70
23(C ): 11(C ) SIGMA 30 18(C ) SIGMA 43 31(C ) SIGMA 53
: 31(C ) PI 73
24(C ): 12(C ) SIGMA 32 17(C ) SIGMA 41 32(C ) SIGMA 54
: 32(C ) PI 76
25(C ): 17(C ) SIGMA 42 33(C ) SIGMA 55 41(H ) SIGMA 56
: 17(C ) PI 57
26(C ): 18(C ) SIGMA 44 34(C ) SIGMA 58 42(H ) SIGMA 59
: 18(C ) PI 60
27(C ): 19(C ) SIGMA 46 35(C ) SIGMA 61 43(H ) SIGMA 62
: 19(C ) PI 63
28(C ): 20(C ) SIGMA 48 36(C ) SIGMA 64 44(H ) SIGMA 65
: 36(C ) PI 85
29(C ): 21(C ) SIGMA 50 37(C ) SIGMA 66 45(H ) SIGMA 67
: 37(C ) PI 87
30(C ): 22(C ) SIGMA 52 38(C ) SIGMA 68 46(H ) SIGMA 69
: 22(C ) PI 70
31(C ): 23(C ) SIGMA 53 39(C ) SIGMA 71 47(H ) SIGMA 72
: 23(C ) PI 73
32(C ): 24(C ) SIGMA 54 40(C ) SIGMA 74 48(H ) SIGMA 75
: 24(C ) PI 76
33(C ): 25(C ) SIGMA 55 40(C ) SIGMA 77 49(H ) SIGMA 78
: 40(C ) PI 93
34(C ): 26(C ) SIGMA 58 39(C ) SIGMA 79 50(H ) SIGMA 80
: 39(C ) PI 91
35(C ): 27(C ) SIGMA 61 38(C ) SIGMA 81 51(H ) SIGMA 82
: 38(C ) PI 89
36(C ): 28(C ) SIGMA 64 37(C ) SIGMA 83 52(H ) SIGMA 84
: 28(C ) PI 85
37(C ): 29(C ) SIGMA 66 36(C ) SIGMA 83 53(H ) SIGMA 86
: 29(C ) PI 87
38(C ): 30(C ) SIGMA 68 35(C ) SIGMA 81 54(H ) SIGMA 88
: 35(C ) PI 89
39(C ): 31(C ) SIGMA 71 34(C ) SIGMA 79 55(H ) SIGMA 90
: 34(C ) PI 91
40(C ): 32(C ) SIGMA 74 33(C ) SIGMA 77 56(H ) SIGMA 92
: 33(C ) PI 93
41(H ): 25(C ) SIGMA 56
42(H ): 26(C ) SIGMA 59
43(H ): 27(C ) SIGMA 62
44(H ): 28(C ) SIGMA 65
45(H ): 29(C ) SIGMA 67
46(H ): 30(C ) SIGMA 69
47(H ): 31(C ) SIGMA 72
48(H ): 32(C ) SIGMA 75
49(H ): 33(C ) SIGMA 78
50(H ): 34(C ) SIGMA 80
51(H ): 35(C ) SIGMA 82
52(H ): 36(C ) SIGMA 84
53(H ): 37(C ) SIGMA 86
54(H ): 38(C ) SIGMA 88
55(H ): 39(C ) SIGMA 90
56(H ): 40(C ) SIGMA 92
57(H ): 2(N ) SIGMA 6
58(H ): 4(N ) SIGMA 13
LEWIS BOND ORDERS AND VALENCIES
| 1 N
1 N | 3.000000
| 2 N
2 N | 3.000000
| 3 N
3 N | 3.000000
| 4 N
4 N | 3.000000
| 1 N 5 C
5 C | 2.000000 4.000000
| 2 N 6 C
6 C | 1.000000 4.000000
| 3 N 7 C
7 C | 1.000000 4.000000
| 4 N 8 C
8 C | 1.000000 4.000000
| 4 N 9 C
9 C | 1.000000 4.000000
| 3 N 10 C
10 C | 2.000000 4.000000
| 2 N 11 C
11 C | 1.000000 4.000000
| 1 N 12 C
12 C | 1.000000 4.000000
| 5 C 11 C 13 N
13 N | 1.000000 2.000000 3.000000
| 6 C 10 C 14 N
14 N | 2.000000 1.000000 3.000000
| 7 C 9 C 15 N
15 N | 2.000000 1.000000 3.000000
| 8 C 12 C 16 N
16 N | 1.000000 2.000000 3.000000
| 5 C 17 C
17 C | 1.000000 4.000000
| 6 C 18 C
18 C | 1.000000 4.000000
| 7 C 19 C
19 C | 1.000000 4.000000
| 8 C 20 C
20 C | 2.000000 4.000000
| 9 C 20 C 21 C
21 C | 2.000000 1.000000 4.000000
| 10 C 19 C 22 C
22 C | 1.000000 1.000000 4.000000
| 11 C 18 C 23 C
23 C | 1.000000 1.000000 4.000000
| 12 C 17 C 24 C
24 C | 1.000000 1.000000 4.000000
| 17 C 25 C
25 C | 2.000000 4.000000
| 18 C 26 C
26 C | 2.000000 4.000000
| 19 C 27 C
27 C | 2.000000 4.000000
| 20 C 28 C
28 C | 1.000000 4.000000
| 21 C 29 C
29 C | 1.000000 4.000000
| 22 C 30 C
30 C | 2.000000 4.000000
| 23 C 31 C
31 C | 2.000000 4.000000
| 24 C 32 C
32 C | 2.000000 4.000000
| 25 C 33 C
33 C | 1.000000 4.000000
| 26 C 34 C
34 C | 1.000000 4.000000
| 27 C 35 C
35 C | 1.000000 4.000000
| 28 C 36 C
36 C | 2.000000 4.000000
| 29 C 36 C 37 C
37 C | 2.000000 1.000000 4.000000
| 30 C 35 C 38 C
38 C | 1.000000 2.000000 4.000000
| 31 C 34 C 39 C
39 C | 1.000000 2.000000 4.000000
| 32 C 33 C 40 C
40 C | 1.000000 2.000000 4.000000
| 25 C 41 H
41 H | 1.000000 1.000000
| 26 C 42 H
42 H | 1.000000 1.000000
| 27 C 43 H
43 H | 1.000000 1.000000
| 28 C 44 H
44 H | 1.000000 1.000000
| 29 C 45 H
45 H | 1.000000 1.000000
| 30 C 46 H
46 H | 1.000000 1.000000
| 31 C 47 H
47 H | 1.000000 1.000000
| 32 C 48 H
48 H | 1.000000 1.000000
| 33 C 49 H
49 H | 1.000000 1.000000
| 34 C 50 H
50 H | 1.000000 1.000000
| 35 C 51 H
51 H | 1.000000 1.000000
| 36 C 52 H
52 H | 1.000000 1.000000
| 37 C 53 H
53 H | 1.000000 1.000000
| 38 C 54 H
54 H | 1.000000 1.000000
| 39 C 55 H
55 H | 1.000000 1.000000
| 40 C 56 H
56 H | 1.000000 1.000000
| 2 N 57 H
57 H | 1.000000 1.000000
| 4 N 58 H
58 H | 1.000000 1.000000
INITIAL MOLECULAR ORBITALS AND DENSITY SUCCESSFULLY GENERATED BASED ON THE LEWIS DOT STRUCTURE. 
ITER 0 (NEW DENSITY ) RMS-CV= 3.2D-06 HEAT= 1802.1787 dHEAT-CV=0.000000023061
ITER 1 (ROOTHAAN ) RMSELG= 1.0D+00 HEAT= 592.8747 dHEAT= -1209.3040
ITER 2 (TRUST TRAIL 0) RMSELG= 3.2D-01 HEAT= 341.9522 dHEAT= -250.9225
==========
|
The analysis begins by generating basic bonding information based on a distance criteria. Each atom is shown with a list of its bond partners and corresponding bond types. The recognized bond types are SING (single bond), DOUB (double bond), AROMT (aromatic bond), TRIP (triple bond), PART (partial bond), and 3C2E (3-center, 2-electron bond). Often this initial listing will have atoms which are incorrectly bonded, which must be resolved later. Also aromatic and partial bonds must also resolved into single or double bonds. If the bonding is changed in the course of analysis, this table will be reprinted to show the new results. |
|
|
The Lewis dot struture table is a central feature in this analysis. It shows how the electron distrubute themselves around different atoms. This is further subdivided into distinct categories. The first 3 columns deal standard two-center bonds. The next two columns reflect the same information but expressed as sigma- and pi-bonds. Column 6 deals with the special case of 3-center, 2-electron bonds. The next four columns tabulate 1-center lone pairs/lone electrons as well as the atom's charge. The final columns show the number of basis functions and active domains for the enforcement of the octet rule (and its analogs). This information is important in diagnosing problems that may occur in the analysis. If the bonding is changed in the course of analysis, this table will be reprinted to show the new results. |
|
|
As expected, the aromatic bonds must be changed to either single or double bonds. These messages report which aromatic bonds have been elevated to double bonds. (The rest are silently reduced to single bonds.) |
|
|
The connectivity table shows the bond orders based on the current analysis and is analagous to the output of keyword BONDS. |
|
|
The molecular orbital information table lists information about each of the localized orbitals to be constructed. Information inlcudes the specifc orbital type and the atom(s) involved. In this example, the first molecular orbital is a sigma bond between atoms 1 and 5. |
|
|
This is the finalized version of the bond table that is used for the actual construction of the actual molecular orbitals. At this point, all of the acutal bonds have been resolved to either SIGM (sigma bonds), PI (pi bonds), or 3C2E (3-center, 2-electron bonds) . It also displays one center orbitals: LONE (lone electrons) and LPAIR (lone pairs). |
|
|
A message confirming that LEWIS was successful in producing a valid intial guess density matrix. |
 |
Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
|
|
 |
|
| Chapter 19. A Large Molecule using Sparse Matrices (SPARSE, PSOLVE) |  |
Chapter 21. A Simple Example of Using Configuration Interaction |