Description of Polarizability calculation output file

(Move the cursor over the file to see what the parts are.  The first part is common to all calculations, so scroll down to "TDHF POLARIZABILITIES" to get to the start of the polarizability calculation.)

 
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 ** Site#:    0            For non-commercial use only         Version 7.263W **
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 ** Cite this work as: MOPAC2007, James J. P. Stewart, Stewart Computational  **
 ** Chemistry, Version 7.263W web: HTTP://OpenMOPAC.net   Days remaining: 162 **
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 **                                MOPAC2007                                  **
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                            PM6 CALCULATION RESULTS


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 *  CALCULATION DONE:                                Fri Oct  5 09:12:43 2007  *
 *  POLAR    - CALCULATE FIRST, SECOND AND THIRD-ORDER POLARIZABILITIES
 *  T=       - A TIME OF 172800.0 SECONDS REQUESTED
 *  DUMP=N   - RESTART FILE WRITTEN EVERY  7200.000 SECONDS
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 polar
 p-Nitroaniline

  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          0.0000000       0.000000       0.000000   
     2       C          1.4233530  *    0.000000       0.000000        1     0     0
     3       C          1.3839170  *  119.551256  *    0.000000        2     1     0
   
                                        [Lots of lines deleted]

          ATOMIC ORBITAL ELECTRON POPULATIONS

   1.07648   0.90708   0.83411   0.78810   1.10256   1.00684   1.08304   1.22790
   1.10660   1.05136   0.91975   0.80854   1.10893   1.00696   0.95491   1.30825
   1.10657   0.94436   1.02677   0.80858   1.10252   1.09864   0.99128   1.22785
   1.44161   1.17064   1.13374   1.75959   1.29060   0.94808   0.97388   0.92398
   1.91999   1.66947   1.33007   1.57361   1.91998   1.09224   1.90726   1.57359
   0.81993   0.83645   0.73047   0.81994   0.83641   0.73050
1******************** TDHF POLARIZABILITIES ********************



          MOLECULAR WEIGHT =  138.13



           ROTATIONAL CONSTANTS IN CM(-1)

          A =    0.129251   B =    0.027297   C =    0.022537



           PRINCIPAL MOMENTS OF INERTIA IN UNITS OF 10**(-40)*GRAM-CM**2

          A =  216.577222   B = 1025.488877   C = 1242.066059
By default, the molecule is rotated so that it is oriented along the principal moments of inertia. To prevent it being re-oriented, add keyword "LET"
ROTATION MATRIX FOR ORIENTATION OF MOLECULE: 0.498516 -0.866881 -0.000309 0.866881 0.498516 0.000159 0.000016 -0.000347 1.000000 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C -2.1523 0.0001 0.0002 2 C -1.4432 -1.2331 -0.0002 3 C -0.0600 -1.2250 -0.0003 4 C 0.6401 -0.0001 -0.0002 5 C -0.0596 1.2251 -0.0002 6 C -1.4426 1.2331 -0.0005 7 N -3.5344 0.0001 0.0005 8 N 2.0994 -0.0001 0.0001 9 O 2.6723 1.0810 0.0003 10 O 2.6726 -1.0809 0.0001 11 H -1.9832 -2.1762 -0.0005 12 H 0.5081 -2.1636 -0.0004 13 H -4.0589 -0.8556 -0.0001 14 H -1.9826 2.1763 -0.0005 15 H 0.5085 2.1635 0.0000 16 H -4.0589 0.8558 0.0003 ENERGY OF "REORIENTED" SYSTEM WITHOUT FIELD: 12.0699965485 NFREQ= 3 IWFLB= 0 IBET= 1 IGAM= 1 ATOL= 0.10000D-02 BTOL= 0.10000D-02 MAXITU= 500 MAXITA= 150 ***************************************************************** CALCULATION OF STATIC FIELD QUANTITIES ***************************************************************** +++++ ALPHA AT 0.00000 EV.
The nine components of the zero-frequency (static) polarizability second-rank tensor are printed. These are XX, XY, XZ, to ZZ
The average polarizability volume is the arithmetic mean of XX, YY, and ZZ
COMPONENTS OF ALPHA *X *Y *Z *=X: 149.2600 -0.0014 -0.0108 *=Y: -0.0014 106.4164 0.0009 *=Z: -0.0111 0.0009 47.1637 ISOTROPIC AVERAGE ALPHA = 100.94667 A.U. = 14.95875 ANG.**3 +++++ BETA (SECOND HARMONIC GENERATION) AT 0.00000 EV.
The 18 components of the zero-frequency (static) first order hyper-polarizability third-rank tensor are printed. These are XXX, XXY, XYY, to ZZZ
The average first order hyper-polarizability is the scalar of the three beta-vectors. For a molecule with a center of symmetry, beta = 0. Units are ESU (X10-30)
COMPONENTS OF BETA *XX *XY *YY *XZ *YZ *ZZ *=X -1763.70174 -0.00871 334.60500 -0.05335 0.00392 -1.46052 *=Y -0.00887 334.48768 -0.03253 0.00374 -0.07887 -0.00208 *=Z -0.05716 0.00382 -0.08294 -1.47796 -0.00208 0.02071 AVERAGE BETAX(SHG) VALUE AT 0.00000 EV = -858.3883 AVERAGE BETAY(SHG) VALUE AT 0.00000 EV = -0.0260 AVERAGE BETAZ(SHG) VALUE AT 0.00000 EV = -0.0685 AVERAGE BETA (SHG) VALUE AT 0.00000 EV = 858.3883 +++++ ALPHA AT 0.00000 EV. COMPONENTS OF ALPHA *X *Y *Z *=X: 149.2600 -0.0014 -0.0108 *=Y: -0.0014 106.4164 0.0009 *=Z: -0.0111 0.0009 47.1637 ISOTROPIC AVERAGE ALPHA = 100.94667 A.U. = 14.95875 ANG.**3
The 9 main components of the zero-frequency (static) second order hyper-polarizability fourth-rank tensor are printed. Units are ESU(X10-36).
The average second order hyper-polarizability is 1/5 times the sum of the nine components of gamma.
GAMMA (THIRD HARMONIC GENERATION) AT 0.00000 EV. GAMMA(X,X,X,X) = 119727.34761 GAMMA(Y,Y,Y,Y) = 6631.42257 GAMMA(Z,Z,Z,Z) = 23.04466 GAMMA(X,X,Y,Y) = -9486.72474 GAMMA(X,X,Z,Z) = 1248.88853 GAMMA(Y,Y,X,X) = -9486.75791 GAMMA(Y,Y,Z,Z) = 547.64178 GAMMA(Z,Z,X,X) = 1248.80255 GAMMA(Z,Z,Y,Y) = 547.52506 AVERAGE GAMMA VALUE AT 0.00000 = 22200.23802 ********************************************************************** CALCULATION FOR A FREQUENCY OF 0.25000 EV = 0.00919 A.U. WAVELENGTH OF 4959.37 NM = 2016.38525 CM(-1) **********************************************************************
The various polarizabilities are frequency-dependent. alpha, beta, and gamma are re-calculated at 0.25eV and at 0.5eV. To use different energies, see the POLAR keyword
+++++ ALPHA AT 0.25000 EV. COMPONENTS OF ALPHA *X *Y *Z *=X: 149.6008 -0.0014 -0.0110 *=Y: -0.0014 106.5021 0.0009 *=Z: -0.0112 0.0009 47.1718 ISOTROPIC AVERAGE ALPHA = 101.09158 A.U. = 14.98023 ANG.**3 +++++ BETA (SECOND HARMONIC GENERATION) AT 0.25000 EV. COMPONENTS OF BETA *XX *XY *YY *XZ *YZ *ZZ *=X -1804.54238 -0.00962 343.11338 -0.06014 0.00359 -1.69468 *=Y -0.01047 337.88196 -0.03275 0.00429 -0.08017 -0.00208 *=Z -0.05411 0.00386 -0.08639 -1.51257 -0.00212 0.02106 AVERAGE BETAX(SHG) VALUE AT 0.25000 EV = -879.8939 AVERAGE BETAY(SHG) VALUE AT 0.25000 EV = -0.0269 AVERAGE BETAZ(SHG) VALUE AT 0.25000 EV = -0.0716 AVERAGE BETA (SHG) VALUE AT 0.25000 EV = 879.8939 +++++ ALPHA AT 0.75000 EV. COMPONENTS OF ALPHA *X *Y *Z *=X: 152.4417 -0.0014 -0.0118 *=Y: -0.0014 107.2041 0.0009 *=Z: -0.0120 0.0008 47.2317 ISOTROPIC AVERAGE ALPHA = 102.29249 A.U. = 15.15818 ANG.**3 GAMMA (THIRD HARMONIC GENERATION) AT 0.25000 EV. GAMMA(X,X,X,X) = 127264.84063 GAMMA(Y,Y,Y,Y) = 7010.42806 GAMMA(Z,Z,Z,Z) = 23.50275 GAMMA(X,X,Y,Y) = -10230.82001 GAMMA(X,X,Z,Z) = 1334.24709 GAMMA(Y,Y,X,X) = -9957.55914 GAMMA(Y,Y,Z,Z) = 560.83959 GAMMA(Z,Z,X,X) = 1269.82865 GAMMA(Z,Z,Y,Y) = 549.78398 AVERAGE GAMMA VALUE AT 0.25000 = 23565.01832 ********************************************************************** CALCULATION FOR A FREQUENCY OF 0.50000 EV = 0.01837 A.U. WAVELENGTH OF 2479.68 NM = 4032.77050 CM(-1) ********************************************************************** +++++ ALPHA AT 0.50000 EV. COMPONENTS OF ALPHA *X *Y *Z *=X: 150.6406 -0.0014 -0.0113 *=Y: -0.0014 106.7625 0.0009 *=Z: -0.0115 0.0009 47.1939 ISOTROPIC AVERAGE ALPHA = 101.53230 A.U. = 15.04553 ANG.**3 +++++ BETA (SECOND HARMONIC GENERATION) AT 0.50000 EV. COMPONENTS OF BETA *XX *XY *YY *XZ *YZ *ZZ *=X -1937.93395 -0.01274 371.62769 -0.08052 0.00255 -2.46010 *=Y -0.01606 348.40042 -0.03346 0.00609 -0.08111 -0.00206 *=Z -0.04241 0.00403 -0.09817 -1.59848 -0.00222 0.02202 AVERAGE BETAX(SHG) VALUE AT 0.50000 EV = -950.2061 AVERAGE BETAY(SHG) VALUE AT 0.50000 EV = -0.0297 AVERAGE BETAZ(SHG) VALUE AT 0.50000 EV = -0.0796 AVERAGE BETA (SHG) VALUE AT 0.50000 EV = 950.2061 +++++ ALPHA AT 1.50000 EV. COMPONENTS OF ALPHA *X *Y *Z *=X: 163.9962 -0.0017 -0.0155 *=Y: -0.0017 109.7957 0.0006 *=Z: -0.0160 0.0006 47.4438 ISOTROPIC AVERAGE ALPHA = 107.07857 A.U. = 15.86741 ANG.**3 GAMMA (THIRD HARMONIC GENERATION) AT 0.50000 EV. GAMMA(X,X,X,X) = 155208.90571 GAMMA(Y,Y,Y,Y) = 8369.84767 GAMMA(Z,Z,Z,Z) = 25.12361 GAMMA(X,X,Y,Y) = -13111.41695 GAMMA(X,X,Z,Z) = 1664.44729 GAMMA(Y,Y,X,X) = -11620.43412 GAMMA(Y,Y,Z,Z) = 605.53234 GAMMA(Z,Z,X,X) = 1339.63919 GAMMA(Z,Z,Y,Y) = 555.97263 AVERAGE GAMMA VALUE AT 0.50000 = 28607.52347 TOTAL CPU TIME: 1.48 SECONDS == MOPAC DONE ==