| Chapter 33. Polarizability (KPOLAR, APOLAR) | ||
|---|---|---|
|
Part II. AMPAC™ 10 Examples |  |
| Chapter 33. Polarizability (KPOLAR, APOLAR) | ||
|---|---|---|
|
|
Part II. AMPAC™ 10 Examples | |
Table of Contents
The keyword KPOLAR requests a finite-field polarizability calculation using the method developed by Henry Kurtz. This calculates the nonlinear optical properties in the inertial frame while BRUTEKPOLAR computes them in the genuine Cartesian frame. The specific example provided here is for the molecule phenylpyridine.
am1 rhf singlet t=auto truste kpolar mpg mpgcrt=.5000 bonds times Phenylpyridine KPOLAR, MPG, MPGCRT C 0.000000 0 0.000000 0 0.000000 0 0 0 0 C 1.395583 1 0.000000 0 0.000000 0 1 0 0 C 1.395583 1 118.833164 1 0.000000 0 2 1 0 C 1.401542 1 119.382979 1 -0.000001 1 3 2 1 N 1.343595 1 120.467983 1 0.000001 1 4 3 2 C 1.401542 1 119.382979 1 0.000001 1 1 2 3 H 1.070000 1 120.308511 1 -180.000000 1 1 2 3 H 1.070000 1 120.308511 1 180.000000 1 3 2 1 H 1.070000 1 119.766009 1 -180.000000 1 4 3 2 H 1.070000 1 119.766009 1 -179.999999 1 6 1 2 C 1.540000 1 120.583418 1 -179.999999 1 2 1 6 C 1.395160 1 119.997223 1 90.005274 1 11 2 1 C 1.394712 1 120.008632 1 -179.972926 1 12 11 2 C 1.395427 1 119.994165 1 -0.056843 1 13 12 11 C 1.394825 1 119.993992 1 0.034114 1 14 13 12 C 1.394829 1 120.004320 1 -90.000000 1 11 2 1 H 1.099655 1 119.980770 1 -0.052026 1 12 11 2 H 1.099680 1 120.012795 1 179.961852 1 13 12 11 H 1.099680 1 119.981142 1 -179.996436 1 14 13 12 H 1.099761 1 120.011343 1 -179.999514 1 15 14 13 H 1.099604 1 120.007997 1 -0.005550 1 16 11 2 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2011-08-31-12-49-38-00000016B4-win64
User Info: John Millam, Nahum,
*******************************************************************************
AM1 CALCULATION RESULTS
*******************************************************************************
* AMPAC Version 10.0.1
* Presented by:
*
* Semichem, Inc.
* www.semichem.com
*
* AM1 - THE AM1 HAMILTONIAN TO BE USED
* RHF - RESTRICTED HARTREE-FOCK CALCULATION
* TRUSTE - MINIMIZE ENERGY USING TRUST REGION METHOD
* MPG - PRINT MOLECULAR POINT GROUP DATA FOR MULTIPLE CRITERIA
* MPGCRT= - MOLECULAR POINT GROUP CRITERION IS 0.500000
* T=AUTO - AUTOMATIC DETERMINATION OF ALLOWED TIME
* TIMES - TIMES OF VARIOUS STAGES TO BE PRINTED
* BONDS - PRINT NON-ZERO ELEMENTS OF FINAL BOND-ORDER MATRIX
* KPOLAR - CALCULATE HYPER-POLARIZATION TENSORS
* SINGLET - IS THE REQUIRED SPIN MULTIPLICITY
*******************************************************************************
AM1 RHF SINGLET T=AUTO TRUSTE KPOLAR MPG MPGCRT=.5000 BONDS TIMES
Phenylpyridine
KPOLAR, MPG, MPGCRT
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 C
2 C 1.39558 * 1
3 C 1.39558 * 118.83316 * 2 1
4 C 1.40154 * 119.38298 * 0.00000 * 3 2 1
5 N 1.34360 * 120.46798 * 0.00000 * 4 3 2
6 C 1.40154 * 119.38298 * 0.00000 * 1 2 3
7 H 1.07000 * 120.30851 * -180.00000 * 1 2 3
8 H 1.07000 * 120.30851 * 180.00000 * 3 2 1
9 H 1.07000 * 119.76601 * -180.00000 * 4 3 2
10 H 1.07000 * 119.76601 * -180.00000 * 6 1 2
11 C 1.54000 * 120.58342 * -180.00000 * 2 1 6
12 C 1.39516 * 119.99722 * 90.00527 * 11 2 1
13 C 1.39471 * 120.00863 * -179.97293 * 12 11 2
14 C 1.39543 * 119.99416 * -0.05684 * 13 12 11
15 C 1.39482 * 119.99399 * 0.03411 * 14 13 12
16 C 1.39483 * 120.00432 * -90.00000 * 11 2 1
17 H 1.09966 * 119.98077 * -0.05203 * 12 11 2
18 H 1.09968 * 120.01279 * 179.96185 * 13 12 11
19 H 1.09968 * 119.98114 * -179.99644 * 14 13 12
20 H 1.09976 * 120.01134 * -179.99951 * 15 14 13
21 H 1.09960 * 120.00800 * -0.00555 * 16 11 2
MOLECULAR POINT GROUP SYMMETRY CRITERIA 
C1 0.00000010
C1 0.00000100
C1 0.00001000
C1 0.00010000
C2 0.00100000
C2 0.01000000
C2v 0.50000000
SINGLET STATE CALCULATION
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 29
** REFERENCES TO PARAMETERS **
H (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985).
C (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985).
N (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985).
-------------------------
* External Contributors *
-------------------------
Molecular Point Group Module:
-----------------------------
The molecular point group symmetry determination module
found in AMPAC was contributed by David Danovich.
Finite Field Polarizability Module:
-----------------------------------
The finite field polarizability calculation method
was contributed by Henry Kurtz at Memphis State University.
CARTESIAN COORDINATES
ATOM X Y Z
1 C 0.00000000 0.00000000 0.00000000
2 C 1.39558300 0.00000000 0.00000000
3 C 2.06861800 1.22256934 0.00000000
4 C 1.33040296 2.41393769 -0.00000002
5 N -0.01283772 2.38308295 -0.00000002
6 C -0.68765946 1.22124709 -0.00000002
7 H -0.53998178 -0.92375304 0.00000000
8 H 3.13826329 1.25011844 0.00000000
9 H 1.84014424 3.35471599 -0.00000002
10 H -1.75763555 1.22840013 -0.00000001
11 C 2.17912312 -1.32576954 0.00000000
12 C 2.53411240 -1.92620171 -1.20827781
13 C 3.24323974 -3.12718459 -1.20855565
14 C 3.59873582 -3.72767732 -0.00014863
15 C 3.24420994 -3.12708764 1.20780014
16 C 2.53400858 -1.92624464 1.20790476
17 H 2.25350935 -1.45294198 -2.16039559
18 H 3.52253531 -3.60083357 -2.16089316
19 H 4.15790794 -4.67457881 -0.00061768
20 H 3.52424299 -3.60009428 2.16033385
21 H 2.25445713 -1.45305529 2.16030793
ELAPSED TIME IN COMPUTATION OF INTEGRALS 0.000 SECONDS
TIME FOR ENERGY CALCULATION 0.05 SECONDS. (SCF= 0.05 CI= 0.00)
STANDARD DEVIATION ON ENERGY (KCAL) 0.00000014510
STANDARD DEVIATION ON GRADIENT (KCAL/A,RD,RD) 0.00004033 0.00009111 0.00009426
TIME FOR GRADIENT 0.00 seconds
ELAPSED TIME IN COMPUTATION OF INTEGRALS 0.000 SECONDS
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
ELAPSED TIME IN COMPUTATION OF INTEGRALS 0.031 SECONDS
TIME FOR ENERGY CALCULATION 0.00 SECONDS. (SCF= 0.00 CI= 0.00)
TIME FOR GRADIENT 0.00 seconds
ELAPSED TIME IN COMPUTATION OF INTEGRALS 0.000 SECONDS
TIME FOR ENERGY CALCULATION 0.09 SECONDS. (SCF= 0.09 CI= 0.00)
TIME FOR GRADIENT 0.00 seconds
ELAPSED TIME IN COMPUTATION OF INTEGRALS 0.000 SECONDS
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR GRADIENT 0.00 seconds
ELAPSED TIME IN COMPUTATION OF INTEGRALS 0.000 SECONDS
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR GRADIENT 0.00 seconds
ELAPSED TIME IN COMPUTATION OF INTEGRALS 0.016 SECONDS
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR GRADIENT 0.00 seconds
ELAPSED TIME IN COMPUTATION OF INTEGRALS 0.000 SECONDS
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR GRADIENT 0.00 seconds
ELAPSED TIME IN COMPUTATION OF INTEGRALS 0.000 SECONDS
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR GRADIENT 0.00 seconds
ELAPSED TIME IN COMPUTATION OF INTEGRALS 0.000 SECONDS
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR GRADIENT 0.00 seconds
AM1 RHF SINGLET T=AUTO TRUSTE KPOLAR MPG MPGCRT=.5000 BONDS TIMES
Phenylpyridine
KPOLAR, MPG, MPGCRT
GEOMETRY OPTIMIZED : ENERGY MINIMIZED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
VERSION 10.0.1
Aug-31-2011
FINAL HEAT OF FORMATION = 58.652803 kcal
= 245.461979 kJ
ELECTRONIC ENERGY = -8959.347188 eV
CORE-CORE REPULSION = 7221.193576 eV
TOTAL ENERGY = -1738.153613 eV
GRADIENT NORM = 0.111820
RMS GRADIENT NORM = 0.014811
UNSTABLE MODE(S) = 0 ( ESTIMATE )
IONIZATION POTENTIAL = 9.755390 eV
HOMO-LUMO GAP = 9.908572 eV
MOLECULAR WEIGHT = 155.198800
MOLECULAR POINT GROUP = C2v 0.500000
NO. OF FILLED LEVELS = 29 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 57
SCF CALCULATIONS = 10
COMPUTATION TIME = 0.61 SECONDS
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 C
2 C 1.40147 * 1
3 C 1.40144 * 118.41190 * 2 1
4 C 1.40602 * 118.56533 * 0.00057 * 3 2 1
5 N 1.34707 * 123.67236 * -0.00068 * 4 3 2
6 C 1.40598 * 118.57119 * -0.00031 * 1 2 3
7 H 1.09779 * 120.91727 * -180.00117 * 1 2 3
8 H 1.09779 * 120.91265 * 180.00084 * 3 2 1
9 H 1.10482 * 120.59705 * -180.00036 * 4 3 2
10 H 1.10482 * 120.59834 * -179.99886 * 6 1 2
11 C 1.46519 * 120.80027 * -180.00147 * 2 1 6
12 C 1.40054 * 120.20061 * 90.00461 * 11 2 1
13 C 1.39396 * 120.07035 * -179.99516 * 12 11 2
14 C 1.39473 * 120.18018 * -0.01079 * 13 12 11
15 C 1.39471 * 119.90118 * 0.00610 * 14 13 12
16 C 1.40051 * 120.20180 * -89.99658 * 11 2 1
17 H 1.10016 * 119.85209 * 0.00549 * 12 11 2
18 H 1.09997 * 119.78696 * 179.99319 * 13 12 11
19 H 1.09979 * 120.05244 * -179.99439 * 14 13 12
20 H 1.09997 * 120.03184 * -180.00194 * 15 14 13
21 H 1.10016 * 119.85454 * -0.00414 * 16 11 2
MOLECULAR POINT GROUP SYMMETRY CRITERIA 
C1 0.00000010
C1 0.00000100
C1 0.00001000
C1 0.00010000
C2 0.00100000
C2v 0.01000000
C2v 0.50000000
RHF EIGENVALUES
-40.59341 -39.12482 -34.41761 -31.61533 -31.50686 -30.50806
-24.94846 -24.07880 -23.36726 -22.03502 -18.39012 -17.12076
-16.90349 -16.61596 -15.91659 -15.62577 -14.41127 -14.37448
-14.21046 -14.12052 -13.56765 -12.52113 -12.31459 -12.16762
-10.67549 -10.49711 -9.93756 -9.85883 -9.75539 0.15318
0.17890 0.22162 0.36119 2.68149 2.73973 3.43404
3.55207 3.83641 3.86462 3.88953 3.95918 4.00450
4.02701 4.28260 4.42114 4.52918 4.69755 4.75911
4.93486 5.06172 5.21723 5.36804 5.39541 5.50228
5.66371 5.89821 6.82507
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM CHARGE ATOM ELECTRON DENSITY
1 C -0.1685 4.1685
2 C -0.0025 4.0025
3 C -0.1685 4.1685
4 C -0.0748 4.0748
5 N -0.1373 5.1373
6 C -0.0748 4.0748
7 H 0.1484 0.8516
8 H 0.1484 0.8516
9 H 0.1593 0.8407
10 H 0.1593 0.8407
11 C -0.0548 4.0548
12 C -0.1125 4.1125
13 C -0.1311 4.1311
14 C -0.1240 4.1240
15 C -0.1311 4.1311
16 C -0.1125 4.1125
17 H 0.1379 0.8621
18 H 0.1341 0.8659
19 H 0.1332 0.8668
20 H 0.1341 0.8659
21 H 0.1379 0.8621
DIPOLE (DEBYE) X Y Z TOTAL
POINT-CHG. 0.626 -1.049 0.000 1.222
HYBRID 0.524 -0.879 0.000 1.023
SUM 1.149 -1.928 0.000 2.244
CARTESIAN COORDINATES
ATOM X Y Z
1 C 0.00000000 0.00000000 0.00000000
2 C 1.40146828 0.00000000 0.00000000
3 C 2.06828538 1.23264063 0.00000000
4 C 1.30204569 2.41152035 0.00001236
5 N -0.04493864 2.42679236 0.00001094
6 C -0.67241266 1.23476919 0.00000663
7 H -0.56404535 -0.94180681 -0.00001924
8 H 3.16503218 1.28054010 -0.00001380
9 H 1.79294388 3.40128805 0.00001872
10 H -1.77654089 1.27385009 0.00002582
11 C 2.15171664 -1.25853980 0.00002552
12 C 2.51254267 -1.86365876 -1.21040227
13 C 3.22622778 -3.06106327 -1.20720871
14 C 3.58387331 -3.66093435 0.00006551
15 C 3.22626937 -3.06102716 1.20730825
16 C 2.51240444 -1.86370934 1.21044544
17 H 2.23146988 -1.39185064 -2.16368163
18 H 3.50710955 -3.53233171 -2.16059356
19 H 4.14703024 -4.60560455 0.00013314
20 H 3.50719109 -3.53227374 2.16069487
21 H 2.23122873 -1.39199513 2.16373978
ATOMIC ORBITAL ELECTRON POPULATIONS
1.22812 0.93312 0.98607 1.02124 1.18771 0.92797
0.92421 0.96260 1.22813 1.00303 0.91616 1.02123
1.24473 0.91160 0.97331 0.94518 1.71686 1.06801
1.24195 1.11047 1.24473 1.00180 0.88311 0.94519
0.85165 0.85163 0.84067 0.84066 1.18514 0.99470
0.94075 0.93421 1.21859 0.97690 0.95064 0.96640
1.21826 0.98447 0.95334 0.97503 1.21909 0.99176
0.99171 0.92141 1.21826 0.98446 0.95335 0.97503
1.21859 0.97690 0.95065 0.96639 0.86213 0.86589
0.86680 0.86589 0.86213
BOND ORDERS AND VALENCIES
| 1 C
1 C | 3.930441
| 1 C 2 C
2 C | 1.401614 3.952388
| 1 C 2 C 3 C
3 C | 0.007185 1.401711 3.930435
| 1 C 2 C 3 C 4 C
4 C | 0.123080 0.007312 1.384745 3.914072
| 1 C 2 C 3 C 4 C 5 N
5 N | 0.021469 0.093565 0.021473 1.430389 3.032462
| 1 C 2 C 3 C 4 C 5 N 6 C
6 C | 1.384847 0.007313 0.123078 0.006966 1.430291 3.914072
| 1 C 2 C 3 C 4 C 5 N 6 C
7 H | 0.946166 0.006905 0.007263 0.000183 0.008805 0.006753
| 7 H
| 0.977992
| 1 C 2 C 3 C 4 C 5 N 6 C
8 H | 0.007263 0.006904 0.946160 0.006755 0.008804 0.000182
| 7 H 8 H
| 0.000637 0.977988
| 1 C 2 C 3 C 4 C 5 N 6 C
9 H | 0.000025 0.007159 0.011607 0.932798 0.007103 0.013567
| 7 H 8 H 9 H
| 0.000305 0.000156 0.974614
| 1 C 2 C 3 C 4 C 5 N 6 C
10 H | 0.011606 0.007160 0.000025 0.013565 0.007103 0.932796
| 7 H 8 H 9 H 10 H
| 0.000156 0.000305 0.000784 0.974610
| 1 C 2 C 3 C 4 C 5 N 6 C
11 C | 0.006790 0.981382 0.006789 0.006865 0.000314 0.006865
| 7 H 8 H 9 H 10 H 11 C
| 0.000675 0.000675 0.000732 0.000732 3.952868
| 1 C 2 C 3 C 4 C 5 N 6 C
12 C | 0.008664 0.007233 0.008665 0.000507 0.001378 0.000507
| 7 H 8 H 9 H 10 H 11 C 12 C
| 0.000050 0.000050 0.000144 0.000144 1.392997 3.933687
| 1 C 2 C 3 C 4 C 5 N 6 C
13 C | 0.000479 0.006945 0.000479 0.000092 0.000141 0.000092
| 7 H 8 H 9 H 10 H 11 C 12 C
| 0.000009 0.000009 0.000011 0.000011 0.005409 1.421095
| 13 C
| 3.936647
| 1 C 2 C 3 C 4 C 6 C 7 H
14 C | 0.001717 0.000055 0.001717 0.000169 0.000168 0.000006
| 8 H 9 H 10 H 11 C 12 C 13 C
| 0.000006 0.000063 0.000063 0.113427 0.005427 1.414605
| 14 C
| 3.936706
| 1 C 2 C 3 C 4 C 5 N 6 C
15 C | 0.000479 0.006946 0.000479 0.000092 0.000141 0.000092
| 7 H 8 H 9 H 10 H 11 C 12 C
| 0.000009 0.000009 0.000011 0.000011 0.005409 0.110866
| 13 C 14 C 15 C
| 0.005305 1.414692 3.936647
| 1 C 2 C 3 C 4 C 5 N 6 C
16 C | 0.008664 0.007233 0.008666 0.000507 0.001378 0.000507
| 7 H 8 H 9 H 10 H 11 C 12 C
| 0.000050 0.000050 0.000144 0.000144 1.393081 0.005653
| 13 C 14 C 15 C 16 C
| 0.110866 0.005427 1.421010 3.933689
| 1 C 2 C 3 C 4 C 5 N 6 C
17 H | 0.000049 0.000678 0.000049 0.000009 0.000005 0.000009
| 7 H 8 H 9 H 10 H 11 C 12 C
| 0.000009 0.000009 0.000001 0.000001 0.007518 0.948160
| 13 C 14 C 15 C 16 C 17 H
| 0.007270 0.007711 0.000059 0.007135 0.980992
| 1 C 2 C 3 C 4 C 5 N 6 C
18 H | 0.000146 0.000712 0.000146 0.000012 0.000049 0.000012
| 7 H 8 H 9 H 10 H 11 C 12 C
| 0.000001 0.000001 0.000002 0.000002 0.007821 0.007233
| 13 C 14 C 15 C 16 C 17 H 18 H
| 0.948776 0.007244 0.007691 0.000040 0.000574 0.982015
| 1 C 2 C 3 C 4 C 6 C 11 C
19 H | 0.000001 0.000171 0.000001 0.000002 0.000002 0.000048
| 12 C 13 C 14 C 15 C 16 C 17 H
| 0.007737 0.007302 0.949256 0.007300 0.007737 0.000783
| 18 H 19 H
| 0.000566 0.982257
| 1 C 2 C 3 C 4 C 5 N 6 C
20 H | 0.000146 0.000712 0.000146 0.000012 0.000049 0.000012
| 7 H 8 H 9 H 10 H 11 C 12 C
| 0.000001 0.000001 0.000002 0.000002 0.007820 0.000040
| 13 C 14 C 15 C 16 C 17 H 18 H
| 0.007692 0.007243 0.948775 0.007234 0.000182 0.000804
| 19 H 20 H
| 0.000566 0.982014
| 1 C 2 C 3 C 4 C 5 N 6 C
21 H | 0.000049 0.000678 0.000049 0.000009 0.000005 0.000009
| 7 H 8 H 9 H 10 H 11 C 12 C
| 0.000009 0.000009 0.000001 0.000001 0.007519 0.007136
| 13 C 14 C 15 C 16 C 17 H 18 H
| 0.000059 0.007710 0.007269 0.948161 0.000779 0.000182
| 19 H 20 H 21 H
| 0.000783 0.000574 0.980993
TIME FOR CREATING LOWDIN TRANSFORM 0.02 SECONDS.
TIME ELAPSED IN MULLIK = 0.03 SEC
DIPOLE MOMENT, POLARIZABILITY, AND 1ST AND 2ND HYPERPOLARIZABILITY 
------------------------------------------------------------------
CENTER OF MASS AT ORIGIN, PRINCIPLE AXES AS:
X, MOMENT= 1642.687999 10**(-40)GRAM-CM**2
Y, MOMENT= 1635.527273 10**(-40)GRAM-CM**2
Z, MOMENT= 288.600543 10**(-40)GRAM-CM**2
CARTESIAN COORDINATES
ATOM X Y Z
1 C -1.20388819 0.00044552 -1.42510520
2 C -0.00007478 -0.00001694 -0.70750755
3 C 1.20385068 -0.00046819 -1.42487166
4 C 1.14930193 -0.00042411 -2.82982898
5 N 0.00010813 0.00001609 -3.53264720
6 C -1.14922549 0.00044243 -2.83002716
7 H -2.17061980 0.00078906 -0.90493493
8 H 2.17044482 -0.00085288 -0.90444540
9 H 2.07776015 -0.00076539 -3.42864977
10 H -2.07762324 0.00081863 -3.42894613
11 C -0.00005058 -0.00000292 0.75768699
12 C -0.00041339 -1.21043619 1.46220881
13 C -0.00049131 -1.20725354 2.85616866
14 C 0.00001853 0.00001510 3.55457317
15 C 0.00047918 1.20726323 2.85617787
16 C 0.00036066 1.21041140 1.46220047
17 H -0.00062588 -2.16371123 0.91301576
18 H -0.00089011 -2.16064261 3.40478537
19 H 0.00004909 0.00007409 4.65436748
20 H 0.00084949 2.16064547 3.40481124
21 H 0.00073519 2.16370997 0.91305034
ELAPSED TIME IN COMPUTATION OF INTEGRALS 0.000 SECONDS
TIME FOR ENERGY CALCULATION 0.03 SECONDS. (SCF= 0.03 CI= 0.00)
ZERO FIELD HEAT OF FORMATION (kcal)= 58.65280273224926
PERMANENT DIPOLE (DEBYE)= -0.00004 0.00000 2.24433
STANDARD DEVIATION ON ENERGY: 2.7D-09 (kcal/mol) AND DIPOLE: 7.7D-05 (Debye)
APPLIED ELECTRIC FIELD MAGNITUDE: 0.00400 (A.U.) 0.20568 (V/cm)
STANDARD DEVIATIONS "std" CALCULATED FROM THIS FIELD AND PREVIOUS STD DEVIATION,
ASSUMING TERMS OF ORDERS 5, 6 IN TAYLOR EXPANSION ACTUALLY NEGLIGIBLE.
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.03 SECONDS. (SCF= 0.03 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.03 SECONDS. (SCF= 0.03 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.05 SECONDS. (SCF= 0.05 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.05 SECONDS. (SCF= 0.05 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.00 SECONDS. (SCF= 0.00 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.05 SECONDS. (SCF= 0.05 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.03 SECONDS. (SCF= 0.03 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.03 SECONDS. (SCF= 0.03 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.03 SECONDS. (SCF= 0.03 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.05 SECONDS. (SCF= 0.05 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.03 SECONDS. (SCF= 0.03 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.05 SECONDS. (SCF= 0.05 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.03 SECONDS. (SCF= 0.03 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.00 SECONDS. (SCF= 0.00 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.05 SECONDS. (SCF= 0.05 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.05 SECONDS. (SCF= 0.05 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.03 SECONDS. (SCF= 0.03 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.03 SECONDS. (SCF= 0.03 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.03 SECONDS. (SCF= 0.03 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.03 SECONDS. (SCF= 0.03 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
****************************** DIPOLE ******************************
COMPONENT E4 std DIP std
X 1.464636D-05 6.9D-10 1.464144D-05 3.0D-05
Y -1.534320D-06 6.9D-10 -1.535033D-06 3.0D-05
Z -8.830502D-01 6.9D-10 -8.830454D-01 3.0D-05
MAGNITUDE: 8.830502D-01 6.9D-10 8.830454D-01 3.0D-05 (A.U.)
2.244324D+00 2.244312D+00 (DEBYE) 
********************** POLARIZABILITY (ALPHA) *********************
COMPONENT E4 std DIP std E4 + ATOMIC CORR.
XX 7.411090D+01 8.4D-07 7.411090D+01 7.2D-03 7.411090D+01
YY 7.570314D+01 8.4D-07 7.570314D+01 7.2D-03 7.570314D+01
ZZ 1.526159D+02 8.4D-07 1.526153D+02 7.2D-03 1.526159D+02
XY -3.351692D-04 1.8D-07 -3.355258D-04 7.2D-03 -3.351692D-04
XZ 2.818920D-03 1.8D-07 2.819310D-03 7.2D-03 2.818920D-03
YZ 4.440656D-04 1.8D-07 4.438982D-04 7.2D-03 4.440656D-04
AVERAGE:
A.U. 1.008100D+02 4.8D-07 1.008098D+02 4.2D-03 1.008100D+02
ANG.**3 1.493763D+01 7.1D-08 1.493760D+01 6.2D-04 1.493763D+01
ESU (X10-24) 2.987524D+01 1.4D-07 2.987518D+01 1.2D-03 2.987524D+01 
**************************** SECOND-ORDER (BETA) ***************************
COMPONENT E4 std DIP std
XXX -4.446994D-03 1.1D-04 -4.285104D-03 1.3D+00
XYY -4.031192D-04 1.2D-04 -3.268121D-04 1.3D+00
XZZ 1.027773D-02 1.2D-04 1.030801D-02 1.3D+00
YYY 2.138253D-03 1.1D-04 2.164101D-03 1.3D+00
YXX -1.471159D-04 1.2D-04 -3.063693D-04 1.3D+00
YZZ 2.888870D-04 1.2D-04 3.275315D-04 1.3D+00
ZZZ -2.152936D+01 1.1D-04 -2.190074D+01 1.3D+00
ZXX 2.886040D+01 1.2D-04 2.851828D+01 1.3D+00
ZYY 1.831340D+01 1.2D-04 1.831742D+01 1.3D+00
ZYZ -1.305653D-03 1.7D-04 2.797342D-01 2.1D+00
VECTOR COMPONENTS GIVEN BY: Bi=(3/5)*(Bi11+Bi22+Bi33)
BX 3.256569D-03 1.2D-04 3.417654D-03 1.3D+00
BY 1.368015D-03 1.2D-04 1.311158D-03 1.3D+00
BZ 1.538667D+01 1.2D-04 1.496097D+01 1.3D+00
VALUE OF BETA ALONG THE DIPOLE MOMENT:
A.U. -1.538667D+01 -1.496097D+01
ESU (X10-30) -1.332039D-01 -1.295186D-01 
************************ THIRD-ORDER (GAMMA) ************************
COMPONENT E4 std DIP std
XXXX 1.223922D+03 1.4D-01 1.223885D+03 4.8D+02
YYYY 1.833532D+03 1.4D-01 1.831542D+03 4.8D+02
ZZZZ 2.339633D+04 1.4D-01 2.355182D+04 4.8D+02
XXYY 8.941396D+02 1.0D-01 8.944547D+02 8.2D+02
XXZZ 3.345964D+03 1.0D-01 3.340381D+03 8.2D+02
YYZZ 9.206411D+02 1.0D-01 9.125232D+02 8.2D+02
AVERAGE GAMMA GIVEN BY: (1/5)*(GXXXX + GYYYY + GZZZZ + 2*(GXXYY + GXXZZ + GYYZZ))
A.U. 7.355054D+03 2.5D-01 7.380393D+03 1.0D+03
ESU (X10-36) 3.715156D+00 1.3D-04 3.727954D+00 5.1D-01 
NOTE: for more accurate "E4" results, double the field magnitude and
extrapolate linearly at zero field vs the square root of the field.
Relevant keyword is: KPOLAR=8.00D-03
TIME FOR KPOLAR CALCULATION 1.00 SECONDS
ELAPSED WALL CLOCK TIME : 0.62 SECONDS
FULL COMPUTATION TIME : 1.67 SECONDS
|
The molecular point group of the input geometry is listed here. Because of keyword MPG, the point group symmetry is listed for several different values of the symmetry threshold. |
|
|
The molecular point group of the optimized geometry is listed here. Because of keyword MPG, the point group symmetry is listed for several different values of the symmetry threshold. |
|
|
The KPOLAR output section begins here. |
|
|
This section presents values of the dipole moment in various units as computed by this module. |
|
|
This section of the output lists the polarizability (first order) or α value of the computed structure, again in a variety of units. |
|
|
The output here describes the second order polarizability or hyperpolarizability. This value is commonly referred to as β. |
|
|
This section of the output lists the third order polarizability or the second order hyperpolarizability. This value is commonly referred to as γ. |
APOLAR provides the same information as KPOLAR but uses a mixture of analytic and numeric derivatives to achieve better results. With this keyword, the nonlinear optical properties are given in both the inertial frame and Cartesian frames. For comparison, the same molecule is used in this example.
am1 rhf singlet t=auto truste apolar mpg mpgcrt=.5000 bonds times Phenylpyridine APOLAR, MPG, MPGCRT C 0.000000 0 0.000000 0 0.000000 0 0 0 0 C 1.395583 1 0.000000 0 0.000000 0 1 0 0 C 1.395583 1 118.833164 1 0.000000 0 2 1 0 C 1.401542 1 119.382979 1 -0.000001 1 3 2 1 N 1.343595 1 120.467983 1 0.000001 1 4 3 2 C 1.401542 1 119.382979 1 0.000001 1 1 2 3 H 1.070000 1 120.308511 1 -180.000000 1 1 2 3 H 1.070000 1 120.308511 1 180.000000 1 3 2 1 H 1.070000 1 119.766009 1 -180.000000 1 4 3 2 H 1.070000 1 119.766009 1 -179.999999 1 6 1 2 C 1.540000 1 120.583418 1 -179.999999 1 2 1 6 C 1.395160 1 119.997223 1 90.005274 1 11 2 1 C 1.394712 1 120.008632 1 -179.972926 1 12 11 2 C 1.395427 1 119.994165 1 -0.056843 1 13 12 11 C 1.394825 1 119.993992 1 0.034114 1 14 13 12 C 1.394829 1 120.004320 1 -90.000000 1 11 2 1 H 1.099655 1 119.980770 1 -0.052026 1 12 11 2 H 1.099680 1 120.012795 1 179.961852 1 13 12 11 H 1.099680 1 119.981142 1 -179.996436 1 14 13 12 H 1.099761 1 120.011343 1 -179.999514 1 15 14 13 H 1.099604 1 120.007997 1 -0.005550 1 16 11 2 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2011-08-31-12-49-11-00000013BC-win64
User Info: John Millam, Nahum,
*******************************************************************************
AM1 CALCULATION RESULTS
*******************************************************************************
* AMPAC Version 10.0.1
* Presented by:
*
* Semichem, Inc.
* www.semichem.com
*
* AM1 - THE AM1 HAMILTONIAN TO BE USED
* RHF - RESTRICTED HARTREE-FOCK CALCULATION
* TRUSTE - MINIMIZE ENERGY USING TRUST REGION METHOD
* MPG - PRINT MOLECULAR POINT GROUP DATA FOR MULTIPLE CRITERIA
* MPGCRT= - MOLECULAR POINT GROUP CRITERION IS 0.500000
* T=AUTO - AUTOMATIC DETERMINATION OF ALLOWED TIME
* TIMES - TIMES OF VARIOUS STAGES TO BE PRINTED
* BONDS - PRINT NON-ZERO ELEMENTS OF FINAL BOND-ORDER MATRIX
* APOLAR - CALCULATE ELECTRIC FIELD RESPONSE TENSORS
* SINGLET - IS THE REQUIRED SPIN MULTIPLICITY
*******************************************************************************
AM1 RHF SINGLET T=AUTO TRUSTE APOLAR MPG MPGCRT=.5000 BONDS TIMES
Phenylpyridine
APOLAR, MPG, MPGCRT
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 C
2 C 1.39558 * 1
3 C 1.39558 * 118.83316 * 2 1
4 C 1.40154 * 119.38298 * 0.00000 * 3 2 1
5 N 1.34360 * 120.46798 * 0.00000 * 4 3 2
6 C 1.40154 * 119.38298 * 0.00000 * 1 2 3
7 H 1.07000 * 120.30851 * -180.00000 * 1 2 3
8 H 1.07000 * 120.30851 * 180.00000 * 3 2 1
9 H 1.07000 * 119.76601 * -180.00000 * 4 3 2
10 H 1.07000 * 119.76601 * -180.00000 * 6 1 2
11 C 1.54000 * 120.58342 * -180.00000 * 2 1 6
12 C 1.39516 * 119.99722 * 90.00527 * 11 2 1
13 C 1.39471 * 120.00863 * -179.97293 * 12 11 2
14 C 1.39543 * 119.99416 * -0.05684 * 13 12 11
15 C 1.39482 * 119.99399 * 0.03411 * 14 13 12
16 C 1.39483 * 120.00432 * -90.00000 * 11 2 1
17 H 1.09966 * 119.98077 * -0.05203 * 12 11 2
18 H 1.09968 * 120.01279 * 179.96185 * 13 12 11
19 H 1.09968 * 119.98114 * -179.99644 * 14 13 12
20 H 1.09976 * 120.01134 * -179.99951 * 15 14 13
21 H 1.09960 * 120.00800 * -0.00555 * 16 11 2
MOLECULAR POINT GROUP SYMMETRY CRITERIA
C1 0.00000010
C1 0.00000100
C1 0.00001000
C1 0.00010000
C2 0.00100000
C2 0.01000000
C2v 0.50000000
SINGLET STATE CALCULATION
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 29
** REFERENCES TO PARAMETERS **
H (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985).
C (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985).
N (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985).
-------------------------
* External Contributors *
-------------------------
Molecular Point Group Module:
-----------------------------
The molecular point group symmetry determination module
found in AMPAC was contributed by David Danovich.
Analytical and Finite Field Electric Response Module:
-----------------------------------------------------
The electric response calculation method
was contributed by Daniel Liotard at University of Bordeaux.
CARTESIAN COORDINATES
ATOM X Y Z
1 C 0.00000000 0.00000000 0.00000000
2 C 1.39558300 0.00000000 0.00000000
3 C 2.06861800 1.22256934 0.00000000
4 C 1.33040296 2.41393769 -0.00000002
5 N -0.01283772 2.38308295 -0.00000002
6 C -0.68765946 1.22124709 -0.00000002
7 H -0.53998178 -0.92375304 0.00000000
8 H 3.13826329 1.25011844 0.00000000
9 H 1.84014424 3.35471599 -0.00000002
10 H -1.75763555 1.22840013 -0.00000001
11 C 2.17912312 -1.32576954 0.00000000
12 C 2.53411240 -1.92620171 -1.20827781
13 C 3.24323974 -3.12718459 -1.20855565
14 C 3.59873582 -3.72767732 -0.00014863
15 C 3.24420994 -3.12708764 1.20780014
16 C 2.53400858 -1.92624464 1.20790476
17 H 2.25350935 -1.45294198 -2.16039559
18 H 3.52253531 -3.60083357 -2.16089316
19 H 4.15790794 -4.67457881 -0.00061768
20 H 3.52424299 -3.60009428 2.16033385
21 H 2.25445713 -1.45305529 2.16030793
ELAPSED TIME IN COMPUTATION OF INTEGRALS 0.000 SECONDS
TIME FOR ENERGY CALCULATION 0.05 SECONDS. (SCF= 0.05 CI= 0.00)
STANDARD DEVIATION ON ENERGY (KCAL) 0.00000014510
STANDARD DEVIATION ON GRADIENT (KCAL/A,RD,RD) 0.00004033 0.00009111 0.00009426
TIME FOR GRADIENT 0.00 seconds
ELAPSED TIME IN COMPUTATION OF INTEGRALS 0.000 SECONDS
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
ELAPSED TIME IN COMPUTATION OF INTEGRALS 0.031 SECONDS
TIME FOR ENERGY CALCULATION 0.00 SECONDS. (SCF= 0.00 CI= 0.00)
TIME FOR GRADIENT 0.02 seconds
ELAPSED TIME IN COMPUTATION OF INTEGRALS 0.000 SECONDS
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR GRADIENT 0.00 seconds
ELAPSED TIME IN COMPUTATION OF INTEGRALS 0.000 SECONDS
TIME FOR ENERGY CALCULATION 0.03 SECONDS. (SCF= 0.03 CI= 0.00)
TIME FOR GRADIENT 0.00 seconds
ELAPSED TIME IN COMPUTATION OF INTEGRALS 0.000 SECONDS
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR GRADIENT 0.00 seconds
ELAPSED TIME IN COMPUTATION OF INTEGRALS 0.000 SECONDS
TIME FOR ENERGY CALCULATION 0.03 SECONDS. (SCF= 0.03 CI= 0.00)
TIME FOR GRADIENT 0.00 seconds
ELAPSED TIME IN COMPUTATION OF INTEGRALS 0.000 SECONDS
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR GRADIENT 0.00 seconds
ELAPSED TIME IN COMPUTATION OF INTEGRALS 0.000 SECONDS
TIME FOR ENERGY CALCULATION 0.00 SECONDS. (SCF= 0.00 CI= 0.00)
TIME FOR GRADIENT 0.00 seconds
ELAPSED TIME IN COMPUTATION OF INTEGRALS 0.031 SECONDS
TIME FOR ENERGY CALCULATION 0.00 SECONDS. (SCF= 0.00 CI= 0.00)
TIME FOR GRADIENT 0.00 seconds
AM1 RHF SINGLET T=AUTO TRUSTE APOLAR MPG MPGCRT=.5000 BONDS TIMES
Phenylpyridine
APOLAR, MPG, MPGCRT
GEOMETRY OPTIMIZED : ENERGY MINIMIZED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
VERSION 10.0.1
Aug-31-2011
FINAL HEAT OF FORMATION = 58.652803 kcal
= 245.461979 kJ
ELECTRONIC ENERGY = -8959.347188 eV
CORE-CORE REPULSION = 7221.193576 eV
TOTAL ENERGY = -1738.153613 eV
GRADIENT NORM = 0.111820
RMS GRADIENT NORM = 0.014811
UNSTABLE MODE(S) = 0 ( ESTIMATE )
IONIZATION POTENTIAL = 9.755390 eV
HOMO-LUMO GAP = 9.908572 eV
MOLECULAR WEIGHT = 155.198800
MOLECULAR POINT GROUP = C2v 0.500000
NO. OF FILLED LEVELS = 29 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 57
SCF CALCULATIONS = 10
COMPUTATION TIME = 0.47 SECONDS
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 C
2 C 1.40147 * 1
3 C 1.40144 * 118.41190 * 2 1
4 C 1.40602 * 118.56533 * 0.00057 * 3 2 1
5 N 1.34707 * 123.67236 * -0.00068 * 4 3 2
6 C 1.40598 * 118.57119 * -0.00031 * 1 2 3
7 H 1.09779 * 120.91727 * -180.00117 * 1 2 3
8 H 1.09779 * 120.91265 * 180.00084 * 3 2 1
9 H 1.10482 * 120.59705 * -180.00036 * 4 3 2
10 H 1.10482 * 120.59834 * -179.99886 * 6 1 2
11 C 1.46519 * 120.80027 * -180.00147 * 2 1 6
12 C 1.40054 * 120.20061 * 90.00461 * 11 2 1
13 C 1.39396 * 120.07035 * -179.99516 * 12 11 2
14 C 1.39473 * 120.18018 * -0.01079 * 13 12 11
15 C 1.39471 * 119.90118 * 0.00610 * 14 13 12
16 C 1.40051 * 120.20180 * -89.99658 * 11 2 1
17 H 1.10016 * 119.85209 * 0.00549 * 12 11 2
18 H 1.09997 * 119.78696 * 179.99319 * 13 12 11
19 H 1.09979 * 120.05244 * -179.99439 * 14 13 12
20 H 1.09997 * 120.03184 * -180.00194 * 15 14 13
21 H 1.10016 * 119.85454 * -0.00414 * 16 11 2
MOLECULAR POINT GROUP SYMMETRY CRITERIA
C1 0.00000010
C1 0.00000100
C1 0.00001000
C1 0.00010000
C2 0.00100000
C2v 0.01000000
C2v 0.50000000
RHF EIGENVALUES
-40.59341 -39.12482 -34.41761 -31.61533 -31.50686 -30.50806
-24.94846 -24.07880 -23.36726 -22.03502 -18.39012 -17.12076
-16.90349 -16.61596 -15.91659 -15.62577 -14.41127 -14.37448
-14.21046 -14.12052 -13.56765 -12.52113 -12.31459 -12.16762
-10.67549 -10.49711 -9.93756 -9.85883 -9.75539 0.15318
0.17890 0.22162 0.36119 2.68149 2.73973 3.43404
3.55207 3.83641 3.86462 3.88953 3.95918 4.00450
4.02701 4.28260 4.42114 4.52918 4.69755 4.75911
4.93486 5.06172 5.21723 5.36804 5.39541 5.50228
5.66371 5.89821 6.82507
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM CHARGE ATOM ELECTRON DENSITY
1 C -0.1685 4.1685
2 C -0.0025 4.0025
3 C -0.1685 4.1685
4 C -0.0748 4.0748
5 N -0.1373 5.1373
6 C -0.0748 4.0748
7 H 0.1484 0.8516
8 H 0.1484 0.8516
9 H 0.1593 0.8407
10 H 0.1593 0.8407
11 C -0.0548 4.0548
12 C -0.1125 4.1125
13 C -0.1311 4.1311
14 C -0.1240 4.1240
15 C -0.1311 4.1311
16 C -0.1125 4.1125
17 H 0.1379 0.8621
18 H 0.1341 0.8659
19 H 0.1332 0.8668
20 H 0.1341 0.8659
21 H 0.1379 0.8621
DIPOLE (DEBYE) X Y Z TOTAL
POINT-CHG. 0.626 -1.049 0.000 1.222
HYBRID 0.524 -0.879 0.000 1.023
SUM 1.149 -1.928 0.000 2.244
CARTESIAN COORDINATES
ATOM X Y Z
1 C 0.00000000 0.00000000 0.00000000
2 C 1.40146828 0.00000000 0.00000000
3 C 2.06828538 1.23264063 0.00000000
4 C 1.30204569 2.41152035 0.00001236
5 N -0.04493864 2.42679236 0.00001094
6 C -0.67241266 1.23476919 0.00000663
7 H -0.56404535 -0.94180681 -0.00001924
8 H 3.16503218 1.28054010 -0.00001380
9 H 1.79294388 3.40128805 0.00001872
10 H -1.77654089 1.27385009 0.00002582
11 C 2.15171664 -1.25853980 0.00002552
12 C 2.51254267 -1.86365876 -1.21040227
13 C 3.22622778 -3.06106327 -1.20720871
14 C 3.58387331 -3.66093435 0.00006551
15 C 3.22626937 -3.06102716 1.20730825
16 C 2.51240444 -1.86370934 1.21044544
17 H 2.23146988 -1.39185064 -2.16368163
18 H 3.50710955 -3.53233171 -2.16059356
19 H 4.14703024 -4.60560455 0.00013314
20 H 3.50719109 -3.53227374 2.16069487
21 H 2.23122873 -1.39199513 2.16373978
ATOMIC ORBITAL ELECTRON POPULATIONS
1.22812 0.93312 0.98607 1.02124 1.18771 0.92797
0.92421 0.96260 1.22813 1.00303 0.91616 1.02123
1.24473 0.91160 0.97331 0.94518 1.71686 1.06801
1.24195 1.11047 1.24473 1.00180 0.88311 0.94519
0.85165 0.85163 0.84067 0.84066 1.18514 0.99470
0.94075 0.93421 1.21859 0.97690 0.95064 0.96640
1.21826 0.98447 0.95334 0.97503 1.21909 0.99176
0.99171 0.92141 1.21826 0.98446 0.95335 0.97503
1.21859 0.97690 0.95065 0.96639 0.86213 0.86589
0.86680 0.86589 0.86213
BOND ORDERS AND VALENCIES
| 1 C
1 C | 3.930441
| 1 C 2 C
2 C | 1.401614 3.952388
| 1 C 2 C 3 C
3 C | 0.007185 1.401711 3.930435
| 1 C 2 C 3 C 4 C
4 C | 0.123080 0.007312 1.384745 3.914072
| 1 C 2 C 3 C 4 C 5 N
5 N | 0.021469 0.093565 0.021473 1.430389 3.032462
| 1 C 2 C 3 C 4 C 5 N 6 C
6 C | 1.384847 0.007313 0.123078 0.006966 1.430291 3.914072
| 1 C 2 C 3 C 4 C 5 N 6 C
7 H | 0.946166 0.006905 0.007263 0.000183 0.008805 0.006753
| 7 H
| 0.977992
| 1 C 2 C 3 C 4 C 5 N 6 C
8 H | 0.007263 0.006904 0.946160 0.006755 0.008804 0.000182
| 7 H 8 H
| 0.000637 0.977988
| 1 C 2 C 3 C 4 C 5 N 6 C
9 H | 0.000025 0.007159 0.011607 0.932798 0.007103 0.013567
| 7 H 8 H 9 H
| 0.000305 0.000156 0.974614
| 1 C 2 C 3 C 4 C 5 N 6 C
10 H | 0.011606 0.007160 0.000025 0.013565 0.007103 0.932796
| 7 H 8 H 9 H 10 H
| 0.000156 0.000305 0.000784 0.974610
| 1 C 2 C 3 C 4 C 5 N 6 C
11 C | 0.006790 0.981382 0.006789 0.006865 0.000314 0.006865
| 7 H 8 H 9 H 10 H 11 C
| 0.000675 0.000675 0.000732 0.000732 3.952868
| 1 C 2 C 3 C 4 C 5 N 6 C
12 C | 0.008664 0.007233 0.008665 0.000507 0.001378 0.000507
| 7 H 8 H 9 H 10 H 11 C 12 C
| 0.000050 0.000050 0.000144 0.000144 1.392997 3.933687
| 1 C 2 C 3 C 4 C 5 N 6 C
13 C | 0.000479 0.006945 0.000479 0.000092 0.000141 0.000092
| 7 H 8 H 9 H 10 H 11 C 12 C
| 0.000009 0.000009 0.000011 0.000011 0.005409 1.421095
| 13 C
| 3.936647
| 1 C 2 C 3 C 4 C 6 C 7 H
14 C | 0.001717 0.000055 0.001717 0.000169 0.000168 0.000006
| 8 H 9 H 10 H 11 C 12 C 13 C
| 0.000006 0.000063 0.000063 0.113427 0.005427 1.414605
| 14 C
| 3.936706
| 1 C 2 C 3 C 4 C 5 N 6 C
15 C | 0.000479 0.006946 0.000479 0.000092 0.000141 0.000092
| 7 H 8 H 9 H 10 H 11 C 12 C
| 0.000009 0.000009 0.000011 0.000011 0.005409 0.110866
| 13 C 14 C 15 C
| 0.005305 1.414692 3.936647
| 1 C 2 C 3 C 4 C 5 N 6 C
16 C | 0.008664 0.007233 0.008666 0.000507 0.001378 0.000507
| 7 H 8 H 9 H 10 H 11 C 12 C
| 0.000050 0.000050 0.000144 0.000144 1.393081 0.005653
| 13 C 14 C 15 C 16 C
| 0.110866 0.005427 1.421010 3.933689
| 1 C 2 C 3 C 4 C 5 N 6 C
17 H | 0.000049 0.000678 0.000049 0.000009 0.000005 0.000009
| 7 H 8 H 9 H 10 H 11 C 12 C
| 0.000009 0.000009 0.000001 0.000001 0.007518 0.948160
| 13 C 14 C 15 C 16 C 17 H
| 0.007270 0.007711 0.000059 0.007135 0.980992
| 1 C 2 C 3 C 4 C 5 N 6 C
18 H | 0.000146 0.000712 0.000146 0.000012 0.000049 0.000012
| 7 H 8 H 9 H 10 H 11 C 12 C
| 0.000001 0.000001 0.000002 0.000002 0.007821 0.007233
| 13 C 14 C 15 C 16 C 17 H 18 H
| 0.948776 0.007244 0.007691 0.000040 0.000574 0.982015
| 1 C 2 C 3 C 4 C 6 C 11 C
19 H | 0.000001 0.000171 0.000001 0.000002 0.000002 0.000048
| 12 C 13 C 14 C 15 C 16 C 17 H
| 0.007737 0.007302 0.949256 0.007300 0.007737 0.000783
| 18 H 19 H
| 0.000566 0.982257
| 1 C 2 C 3 C 4 C 5 N 6 C
20 H | 0.000146 0.000712 0.000146 0.000012 0.000049 0.000012
| 7 H 8 H 9 H 10 H 11 C 12 C
| 0.000001 0.000001 0.000002 0.000002 0.007820 0.000040
| 13 C 14 C 15 C 16 C 17 H 18 H
| 0.007692 0.007243 0.948775 0.007234 0.000182 0.000804
| 19 H 20 H
| 0.000566 0.982014
| 1 C 2 C 3 C 4 C 5 N 6 C
21 H | 0.000049 0.000678 0.000049 0.000009 0.000005 0.000009
| 7 H 8 H 9 H 10 H 11 C 12 C
| 0.000009 0.000009 0.000001 0.000001 0.007519 0.007136
| 13 C 14 C 15 C 16 C 17 H 18 H
| 0.000059 0.007710 0.007269 0.948161 0.000779 0.000182
| 19 H 20 H 21 H
| 0.000783 0.000574 0.980993
TIME FOR CREATING LOWDIN TRANSFORM 0.00 SECONDS.
TIME ELAPSED IN MULLIK = 0.00 SEC
VARIATIONAL DIPOLE MOMENT, POLARIZABILITY, 1ST AND 2ND HYPERPOLARIZABILITY
CALCULATED IN THE GENUINE CARTESIAN FRAME.
--------------------------------------------------------------------------
ELAPSED TIME IN COMPUTATION OF INTEGRALS 0.000 SECONDS
TIME FOR ENERGY CALCULATION 0.00 SECONDS. (SCF= 0.00 CI= 0.00)
ZERO FIELD HEAT OF FORMATION= 58.6528 (kcal/mol)
PERMANENT DIPOLE= 1.14914 -1.92782 0.00002 (debye)
0.452139 -0.758519 0.000008 (au)
APPLIED ELECTRIC FIELD MAGNITUDE: 0.00100 (au) 0.05142 (V/cm)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.03 SECONDS. (SCF= 0.03 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.00 SECONDS. (SCF= 0.00 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.03 SECONDS. (SCF= 0.03 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.00 SECONDS. (SCF= 0.00 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.03 SECONDS. (SCF= 0.03 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.03 SECONDS. (SCF= 0.03 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.00 SECONDS. (SCF= 0.00 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.03 SECONDS. (SCF= 0.03 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.00 SECONDS. (SCF= 0.00 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
TIME FOR ENERGY CALCULATION 0.02 SECONDS. (SCF= 0.02 CI= 0.00)
STANDARD DEVIATION "std" FROM A LEAST SQUARE FIT ON 20 APPLIED FIELDS,
IN DODECAEDRAL ORIENTATIONS.
********************** VARIATIONAL DIPOLE (MU) ********************
X Y Z MAGNITUDE
(au) 0.4521 -0.7585 0.0000 0.8831
(debye) 1.1491 -1.9278 0.0000 2.2443
********************** POLARIZABILITY (ALPHA) *********************
XX std YY std ZZ std AVERAGE std
(au) 94.6957 8.2D-06 132.0314 8.1D-06 75.7031 8.1D-06 100.8101 5.1D-06
(A**3) 14.0316 1.2D-06 19.5639 1.2D-06 11.2174 1.2D-06 14.9376 7.6D-07
esu(-24) 28.0633 2.4D-06 39.1278 2.4D-06 22.4348 2.4D-06 29.8753 1.5D-06
XY std XZ std YZ std
(au) -34.5295 5.9D-06 -0.0003 5.6D-06 -0.0014 5.2D-06
(A**3) -5.1164 8.8D-07 0.0000 8.3D-07 -0.0002 7.7D-07
esu(-24) -10.2329 1.8D-06 -0.0001 1.7D-06 -0.0004 1.5D-06
*********************** SECOND-ORDER (BETA) ***********************
XXX std YYY std ZZZ std
(au) 2.9887D+01 8.9D-03 -6.1997D+00 8.8D-03 -8.7314D-04 8.8D-03
esu(-33) 2.5874D+02 7.7D-02 -5.3671D+01 7.7D-02 -7.5589D-03 7.6D-02
XXY std XXZ std YYZ std
(au) -5.7647D-01 5.7D-03 -1.0720D-03 5.8D-03 -4.1762D-03 5.7D-03
esu(-33) -4.9906D+00 4.9D-02 -9.2806D-03 5.0D-02 -3.6154D-02 5.0D-02
XYY std XZZ std YZZ std
(au) -2.5871D+01 5.8D-03 9.3834D+00 5.8D-03 -1.5761D+01 5.8D-03
esu(-33) -2.2396D+02 5.0D-02 8.1233D+01 5.0D-02 -1.3644D+02 5.0D-02
XYZ std
(au) -3.6702D-03 4.3D-03
esu(-33) -3.1773D-02 3.7D-02
VECTOR COMPONENTS GIVEN BY: Bi=(3/5)*(Bi11+Bi22+Bi33)
X std Y std Z std
(au) 8.0400D+00 5.9D-03 -1.3522D+01 5.9D-03 -3.6728D-03 5.9D-03
esu(-33) 6.9603D+01 5.1D-02 -1.1706D+02 5.1D-02 -3.1796D-02 5.1D-02
VALUE OF BETA ALONG MU, GIVEN BY: (B,MU)/(MU,MU)**(1/2):
(au) 1.5732D+01 5.9D-03 esu(-33) 1.3619D+02 5.1D-02
************************ THIRD-ORDER (GAMMA) ***********************
XXXX std YYYY std ZZZZ std
(au) 6.2209D+03 7.1D+01 1.6593D+04 6.2D+01 2.0049D+03 6.1D+01
esu(-39) 3.1423D+03 3.6D+01 8.3814D+03 3.1D+01 1.0127D+03 3.1D+01
XXXY std XXXZ std YYYZ std
(au) -4.3280D+03 2.1D+01 7.4258D+01 2.9D+01 1.2468D+01 2.3D+01
esu(-39) -2.1861D+03 1.1D+01 3.7509D+01 1.5D+01 6.2978D+00 1.2D+01
XXYY std XXZZ std YYZZ std
(au) 4.1811D+03 2.1D+01 9.7133D+02 2.0D+01 9.7162D+02 2.0D+01
esu(-39) 2.1120D+03 1.0D+01 4.9064D+02 1.0D+01 4.9078D+02 1.0D+01
XYYY std XZZZ std YZZZ std
(au) -5.2235D+03 3.5D+01 5.6482D+01 3.2D+01 -1.7908D+01 2.8D+01
esu(-39) -2.6385D+03 1.8D+01 2.8530D+01 1.6D+01 -9.0455D+00 1.4D+01
XXYZ std XYYZ std XYZZ std
(au) 2.4983D+00 1.1D+01 1.6352D+01 1.2D+01 1.7187D+01 1.6D+01
esu(-39) 1.2619D+00 5.3D+00 8.2596D+00 6.1D+00 8.6815D+00 8.0D+00
AVERAGE GAMMA GIVEN BY: (GXXXX + GYYYY + GZZZZ + 2(GXXYY + GXXZZ + GYYZZ))/5
(au) 7.4134D+03 3.3D+01 esu(-39) 3.7446D+03 1.7D+01
VARIATIONAL DIPOLE MOMENT, POLARIZABILITY, 1ST AND 2ND HYPERPOLARIZABILITY
EXPRESSED IN THE PRINCIPLE AXES (BODY FRAME). 
--------------------------------------------------------------------------
CENTER OF MASS AT ORIGIN, (RIGHT-HANDED) PRINCIPLE AXES AS:
X, MOMENT= 1642.687999 10**(-40)gram.cm**2
UNIT VECTOR: 0.8589659 0.5120327 0.0003795
Y, MOMENT= 1635.527273 10**(-40)gram.cm**2
UNIT VECTOR: -0.0003300 -0.0001876 0.9999999
Z, MOMENT= 288.600543 10**(-40)gram.cm**2
UNIT VECTOR: 0.5120327 -0.8589659 0.0000078
PERMANENT DIPOLE= -0.00004 0.00000 2.24433 (debye)
-0.000015 0.000002 0.883051 (au)
********************** VARIATIONAL DIPOLE (MU) ********************
X Y Z MAGNITUDE
(au) 0.0000 0.0000 0.8831 0.8831
(debye) 0.0000 0.0000 2.2443 2.2443 
********************** POLARIZABILITY (ALPHA) *********************
XX std YY std ZZ std AVERAGE std
(au) 74.1109 8.4D-06 75.7031 8.1D-06 152.6163 8.2D-06 100.8101 5.1D-06
(A**3) 10.9815 1.3D-06 11.2174 1.2D-06 22.6141 1.2D-06 14.9376 7.6D-07
esu(-24) 21.9629 2.5D-06 22.4348 2.4D-06 45.2281 2.4D-06 29.8753 1.5D-06
XY std XZ std YZ std
(au) -0.0003 5.7D-06 0.0028 5.7D-06 0.0004 5.1D-06
(A**3) -0.0001 8.4D-07 0.0004 8.4D-07 0.0001 7.5D-07
esu(-24) -0.0001 1.7D-06 0.0008 1.7D-06 0.0001 1.5D-06 
*********************** SECOND-ORDER (BETA) ***********************
XXX std YYY std ZZZ std
(au) -2.2479D-02 8.8D-03 -1.2936D-03 8.8D-03 -2.0990D+01 8.9D-03
esu(-33) -1.9460D-01 7.6D-02 -1.1199D-02 7.6D-02 -1.8171D+02 7.7D-02
XXY std XXZ std YYZ std
(au) -5.3397D-03 5.7D-03 2.8867D+01 5.8D-03 1.8342D+01 5.8D-03
esu(-33) -4.6227D-02 5.0D-02 2.4991D+02 5.0D-02 1.5879D+02 5.0D-02
XYY std XZZ std YZZ std
(au) -9.8787D-03 5.8D-03 2.9885D-03 5.7D-03 3.1744D-04 5.8D-03
esu(-33) -8.5521D-02 5.0D-02 2.5872D-02 4.9D-02 2.7481D-03 5.0D-02
XYZ std
(au) -8.8317D-04 4.3D-03
esu(-33) -7.6457D-03 3.7D-02
VECTOR COMPONENTS GIVEN BY: Bi=(3/5)*(Bi11+Bi22+Bi33)
X std Y std Z std
(au) -1.7621D-02 5.9D-03 -3.7895D-03 5.9D-03 1.5732D+01 5.9D-03
esu(-33) -1.5255D-01 5.1D-02 -3.2806D-02 5.1D-02 1.3619D+02 5.1D-02 
VALUE OF BETA ALONG MU, GIVEN BY: (B,MU)/(MU,MU)**(1/2):
(au) 1.5732D+01 5.9D-03 esu(-33) 1.3619D+02 5.1D-02
************************ THIRD-ORDER (GAMMA) ***********************
XXXX std YYYY std ZZZZ std
(au) 1.3529D+03 6.3D+01 2.0048D+03 6.1D+01 2.3090D+04 7.1D+01
esu(-39) 6.8335D+02 3.2D+01 1.0127D+03 3.1D+01 1.1663D+04 3.6D+01
XXXY std XXXZ std YYYZ std
(au) 6.3225D+01 2.5D+01 -1.9572D+00 3.5D+01 4.4306D+01 2.5D+01
esu(-39) 3.1936D+01 1.3D+01 -9.8863D-01 1.8D+01 2.2380D+01 1.3D+01
XXYY std XXZZ std YYZZ std
(au) 9.8651D+02 2.3D+01 3.3668D+03 2.1D+01 9.5641D+02 2.2D+01
esu(-39) 4.9830D+02 1.1D+01 1.7006D+03 1.1D+01 4.8310D+02 1.1D+01
XYYY std XZZZ std YZZZ std
(au) 3.8985D+01 3.5D+01 -1.6797D+01 2.1D+01 1.8760D+01 2.8D+01
esu(-39) 1.9692D+01 1.8D+01 -8.4846D+00 1.1D+01 9.4758D+00 1.4D+01
XXYZ std XYYZ std XYZZ std
(au) 1.4604D+01 1.2D+01 -8.2976D+00 1.3D+01 2.1965D+01 1.0D+01
esu(-39) 7.3766D+00 5.9D+00 -4.1913D+00 6.8D+00 1.1095D+01 5.1D+00 
AVERAGE GAMMA GIVEN BY: (GXXXX + GYYYY + GZZZZ + 2(GXXYY + GXXZZ + GYYZZ))/5
(au) 7.4134D+03 3.3D+01 esu(-39) 3.7446D+03 1.7D+01
TIME FOR APOLAR CALCULATION 0.33 SECONDS
ELAPSED WALL CLOCK TIME : 0.34 SECONDS
FULL COMPUTATION TIME : 0.86 SECONDS
|
The molecular point group of the input geometry is listed here. Because of keyword MPG, the point group symmetry is listed for several different values of the symmetry threshold. |
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The molecular point group of the optimized geometry is listed here. Because of keyword MPG, the point group symmetry is listed for several different values of the symmetry threshold. |
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The APOLAR output in the genuine Cartesian frame begins here begins here. |
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This section presents values of the dipole moment in the genuine Cartesian frame. |
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This section of the output lists the polarizability (first order) or α value of the computed structure in the genuine Cartesian frame. |
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The output here describes the second order polarizability or hyperpolarizability. This value is commonly referred to as β. Values reported in the genuine Cartesian frame. |
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This section of the output lists the third order polarizability or the second order hyperpolarizability. This value is commonly referred to as γ. Values reported in the genuine Cartesian frame. |
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The APOLAR output in the body (inertial) frame begins here. |
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This section presents values of the dipole moment in the inertial frame. |
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This section of the output lists the polarizability (first order) or α value of the computed structure in the inertial frame. |
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The output here describes the second order polarizability or hyperpolarizability. This value is commonly referred to as β. Values reported in the inertial frame. |
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This section of the output lists the third order polarizability or the second order hyperpolarizability. This value is commonly referred to as γ. Values reported in the inertial frame. |
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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| Chapter 32. Natural Bond Orbital Analysis (NBO) |  |
Chapter 34. Use of Partial Charge Sparkles |