******************************************************************************* ** MOPAC FOR LINUX (PUBLIC DOMAIN VERSION) MTA ATOMKI, Debrecen, 95-JUN-21 ** ******************************************************************************* MNDO CALCULATION RESULTS ******************************************************************************* * MOPAC: VERSION 7.01 CALC'D. Wed May 16 21:46:45 2001 * POLAR - CALCULATE FIRST, SECOND AND THIRD-ORDER POLARIZABILITIES * SYMMETRY - SYMMETRY CONDITIONS TO BE IMPOSED * T= - A TIME OF 3600.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS ***********************************************************************060BY060 PARAMETER DEPENDENCE DATA REFERENCE ATOM FUNCTION NO. DEPENDENT ATOM(S) 3 1 4 3 2 4 DESCRIPTIONS OF THE FUNCTIONS USED 1 BOND LENGTH IS SET EQUAL TO THE REFERENCE BOND LENGTH 2 BOND ANGLE IS SET EQUAL TO THE REFERENCE BOND ANGLE POLAR SYMMETRY Formaldehyde, for Demonstration Purposes 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 O 2 C 1.20000 * 1 3 H 1.10000 * 120.00000 * 2 1 4 H 1.10000 120.00000 180.00000 2 1 3 CARTESIAN COORDINATES NO. ATOM X Y Z 1 O 0.0000 0.0000 0.0000 2 C 1.2000 0.0000 0.0000 3 H 1.7500 0.9526 0.0000 4 H 1.7500 -0.9526 0.0000 MOLECULAR POINT GROUP : C2V H: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) C: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) O: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 6 INTERATOMIC DISTANCES 0 O 1 C 2 H 3 H 4 ------------------------------------------------------ O 1 0.000000 C 2 1.200000 0.000000 H 3 1.992486 1.100000 0.000000 H 4 1.992486 1.100000 1.905256 0.000000 CYCLE: 1 TIME: 0.00 TIME LEFT: 3600.0 GRAD.: 6.340 HEAT:-32.84026 CYCLE: 2 TIME: 0.00 TIME LEFT: 3600.0 GRAD.: 2.535 HEAT:-32.88011 HEAT OF FORMATION TEST SATISFIED PETERS TEST SATISFIED ------------------------------------------------------------------------------- POLAR SYMMETRY Formaldehyde, for Demonstration Purposes PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED MNDO CALCULATION VERSION 7.01 Wed May 16 21:46:45 2001 FINAL HEAT OF FORMATION = -32.88176 KCAL TOTAL ENERGY = -478.11917 EV ELECTRONIC ENERGY = -870.69628 EV CORE-CORE REPULSION = 392.57712 EV IONIZATION POTENTIAL = 11.04197 NO. OF FILLED LEVELS = 6 MOLECULAR WEIGHT = 30.026 SCF CALCULATIONS = 6 COMPUTATION TIME = 0.030 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 O 2 C 1.21678 * 1 3 H 1.10590 * 123.50231 * 2 1 4 H 1.10590 123.50231 180.00000 2 1 3 INTERATOMIC DISTANCES 0 O 1 C 2 H 3 H 4 ------------------------------------------------------ O 1 0.000000 C 2 1.216776 0.000000 H 3 2.046723 1.105904 0.000000 H 4 2.046723 1.105904 1.844347 0.000000 MOLECULAR POINT GROUP : C2V EIGENVALUES -42.98353 -25.12195 -16.95327 -16.29818 -14.17550 -11.04197 0.85805 3.67676 3.84989 7.12409 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 O -0.2903 6.2903 2 C 0.2921 3.7079 3 H -0.0009 1.0009 4 H -0.0009 1.0009 DIPOLE X Y Z TOTAL POINT-CHG. 1.692 0.000 0.000 1.692 HYBRID 0.475 0.000 0.000 0.475 SUM 2.166 0.000 0.000 2.166 CARTESIAN COORDINATES NO. ATOM X Y Z 1 O 0.0000 0.0000 0.0000 2 C 1.2168 0.0000 0.0000 3 H 1.8272 0.9222 0.0000 4 H 1.8272 -0.9222 0.0000 ATOMIC ORBITAL ELECTRON POPULATIONS 1.88270 1.21586 1.89126 1.30050 1.25532 0.86217 0.89095 0.69950 1.00087 1.00087 1******************** TDHF POLARIZABILITIES ******************** MOLECULAR WEIGHT = 30.03 PRINCIPAL MOMENTS OF INERTIA IN CM(-1) A = 9.833871 B = 1.261600 C = 1.118151 PRINCIPAL MOMENTS OF INERTIA IN UNITS OF 10**(-40)*GRAM-CM**2 A = 2.846553 B = 22.188196 C = 25.034749 ROTATION MATRIX FOR ORIENTATION OF MOLECULE: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 CARTESIAN COORDINATES NO. ATOM X Y Z 1 O 0.6094 0.0000 0.0000 2 C -0.6074 0.0000 0.0000 3 H -1.2178 -0.9222 0.0000 4 H -1.2178 0.9222 0.0000 ENERGY OF "REORIENTED" SYSTEM WITHOUT FIELD: -32.8817631755 NFREQ= 3 IWFLB= 0 IBET= 1 IGAM= 1 ATOL= 0.10000E-02 BTOL= 0.10000E-02 MAXITU= 500 MAXITA= 150 ***************************************************************** CALCULATION OF STATIC FIELD QUANTITIES ***************************************************************** +++++ ALPHA AT 0.00000 EV. CONVERGED IN 10 ITERATIONS IN 0.00 SECONDS DENSITY CONVERG. TO 9.12303E-04 ALPHA CONVERG. TO 9.69680E-04 ALPHA(X,X) = 1.8702753E+01 ALPHA(Y,X) = 1.5124715E-10 ALPHA(Z,X) = -4.8795501E-10 CONVERGED IN 11 ITERATIONS IN 0.01 SECONDS DENSITY CONVERG. TO 6.58506E-04 ALPHA CONVERG. TO 2.17815E-03 ALPHA(Y,Y) = 9.7938533E+00 ALPHA(X,Y) = 1.5121802E-10 ALPHA(Z,Y) = -2.1149638E-09 CONVERGED IN 9 ITERATIONS IN 0.01 SECONDS DENSITY CONVERG. TO 7.03620E-04 ALPHA CONVERG. TO 4.88291E-04 ALPHA(Z,Z) = 2.3469180E+00 ALPHA(X,Z) = -4.8793305E-10 ALPHA(Y,Z) = -2.1131167E-09 ISOTROPIC AVERAGE ALPHA = 10.28117 A.U. +++++ BETA (SECOND HARMONIC GENERATION) AT 0.00000 EV. CONVERGED IN 14 ITERATIONS IN 0.04 SECONDS MAXIMUM UAB ELEMENT = 5.41597, MAXIMUM DIFFERENCE = 0.00081 BETA(X,X,X) = 37.11909 BETA(Y,X,X) = 0.00000 BETA(Z,X,X) = 0.00000 CONVERGED IN 13 ITERATIONS IN 0.04 SECONDS MAXIMUM UAB ELEMENT = 9.90247, MAXIMUM DIFFERENCE = 0.00075 BETA(X,X,Y) = 0.00000 BETA(Y,X,Y) = 39.65182 BETA(Z,X,Y) = 0.00000 CONVERGED IN 13 ITERATIONS IN 0.04 SECONDS MAXIMUM UAB ELEMENT = 4.14332, MAXIMUM DIFFERENCE = 0.00055 BETA(X,X,Z) = 0.00000 BETA(Y,X,Z) = 0.00000 BETA(Z,X,Z) = 5.79988 CONVERGED IN 16 ITERATIONS IN 0.05 SECONDS MAXIMUM UAB ELEMENT = 12.92266, MAXIMUM DIFFERENCE = 0.00075 BETA(X,Y,Y) = 39.66644 BETA(Y,Y,Y) = 0.00000 BETA(Z,Y,Y) = 0.00000 CONVERGED IN 27 ITERATIONS IN 0.08 SECONDS MAXIMUM UAB ELEMENT = 9.41027, MAXIMUM DIFFERENCE = 0.00082 BETA(X,Y,Z) = 0.00000 BETA(Y,Y,Z) = 0.00000 BETA(Z,Y,Z) = 0.00000 CONVERGED IN 10 ITERATIONS IN 0.03 SECONDS MAXIMUM UAB ELEMENT = 0.77301, MAXIMUM DIFFERENCE = 0.00082 BETA(X,Z,Z) = 5.79454 BETA(Y,Z,Z) = 0.00000 BETA(Z,Z,Z) = 0.00000 AVERAGE BETAX(SHG) VALUE AT 0.00000 EV = 49.54433 AVERAGE BETAY(SHG) VALUE AT 0.00000 EV = 0.00000 AVERAGE BETAZ(SHG) VALUE AT 0.00000 EV = 0.00000 AVERAGE BETA (SHG) VALUE AT 0.00000 EV = 49.54433 +++++ ALPHA AT 0.00000 EV. CONVERGED IN 10 ITERATIONS IN 0.01 SECONDS DENSITY CONVERG. TO 9.12303E-04 ALPHA CONVERG. TO 9.69680E-04 ALPHA(X,X) = 1.8702753E+01 ALPHA(Y,X) = 1.5124715E-10 ALPHA(Z,X) = -4.8795501E-10 CONVERGED IN 11 ITERATIONS IN 0.01 SECONDS DENSITY CONVERG. TO 6.58506E-04 ALPHA CONVERG. TO 2.17815E-03 ALPHA(Y,Y) = 9.7938533E+00 ALPHA(X,Y) = 1.5121802E-10 ALPHA(Z,Y) = -2.1149638E-09 CONVERGED IN 9 ITERATIONS IN 0.00 SECONDS DENSITY CONVERG. TO 7.03620E-04 ALPHA CONVERG. TO 4.88291E-04 ALPHA(Z,Z) = 2.3469180E+00 ALPHA(X,Z) = -4.8793305E-10 ALPHA(Y,Z) = -2.1131167E-09 ISOTROPIC AVERAGE ALPHA = 10.28117 A.U. GAMMA (THIRD HARMONIC GENERATION) AT 0.00000 EV. GAMMA(X,X,X,X) = -266.37466 GAMMA(Y,Y,Y,Y) = 250.55861 GAMMA(Z,Z,Z,Z) = -5.58304 GAMMA(X,X,Y,Y) = 168.27993 GAMMA(X,X,Z,Z) = 78.85590 GAMMA(Y,Y,X,X) = 168.26769 GAMMA(Y,Y,Z,Z) = 92.16561 GAMMA(Z,Z,X,X) = 78.84934 GAMMA(Z,Z,Y,Y) = 92.14770 AVERAGE GAMMA VALUE AT 0.00000 = 131.43342 ********************************************************************** CALCULATION FOR A FREQUENCY OF 0.25000 EV = 0.00919 A.U. WAVELENGTH OF 4959.37 NM = 2016.38525 CM(-1) ********************************************************************** +++++ ALPHA AT 0.25000 EV. CONVERGED IN 11 ITERATIONS IN 0.01 SECONDS DENSITY CONVERG. TO 6.72240E-04 ALPHA CONVERG. TO 4.99296E-04 ALPHA(X,X) = 1.8715373E+01 ALPHA(Y,X) = 1.5127307E-10 ALPHA(Z,X) = -4.8830984E-10 CONVERGED IN 11 ITERATIONS IN 0.01 SECONDS DENSITY CONVERG. TO 9.45855E-04 ALPHA CONVERG. TO 2.24448E-03 ALPHA(Y,Y) = 9.8027254E+00 ALPHA(X,Y) = 1.5127232E-10 ALPHA(Z,Y) = -2.1173081E-09 CONVERGED IN 9 ITERATIONS IN 0.00 SECONDS DENSITY CONVERG. TO 7.79359E-04 ALPHA CONVERG. TO 4.92324E-04 ALPHA(Z,Z) = 2.3475753E+00 ALPHA(X,Z) = -4.8827505E-10 ALPHA(Y,Z) = -2.1154117E-09 ISOTROPIC AVERAGE ALPHA = 10.28856 A.U. +++++ BETA (SECOND HARMONIC GENERATION) AT 0.25000 EV. CONVERGED IN 15 ITERATIONS IN 0.05 SECONDS MAXIMUM UAB ELEMENT = 6.10702, MAXIMUM DIFFERENCE = 0.00071 BETA(X,X,X) = 37.23892 BETA(Y,X,X) = 0.00000 BETA(Z,X,X) = 0.00000 CONVERGED IN 14 ITERATIONS IN 0.04 SECONDS MAXIMUM UAB ELEMENT = 11.12295, MAXIMUM DIFFERENCE = 0.00080 BETA(X,X,Y) = 0.00000 BETA(Y,X,Y) = 39.87350 BETA(Z,X,Y) = 0.00000 CONVERGED IN 13 ITERATIONS IN 0.04 SECONDS MAXIMUM UAB ELEMENT = 4.18466, MAXIMUM DIFFERENCE = 0.00073 BETA(X,X,Z) = 0.00000 BETA(Y,X,Z) = 0.00000 BETA(Z,X,Z) = 5.82077 CONVERGED IN 17 ITERATIONS IN 0.05 SECONDS MAXIMUM UAB ELEMENT = 14.46534, MAXIMUM DIFFERENCE = 0.00070 BETA(X,Y,Y) = 39.84209 BETA(Y,Y,Y) = 0.00000 BETA(Z,Y,Y) = 0.00000 CONVERGED IN 31 ITERATIONS IN 0.08 SECONDS MAXIMUM UAB ELEMENT = 7.99153, MAXIMUM DIFFERENCE = 0.00088 BETA(X,Y,Z) = 0.00000 BETA(Y,Y,Z) = 0.00000 BETA(Z,Y,Z) = 0.00000 CONVERGED IN 11 ITERATIONS IN 0.04 SECONDS MAXIMUM UAB ELEMENT = 0.72359, MAXIMUM DIFFERENCE = 0.00062 BETA(X,Z,Z) = 5.80956 BETA(Y,Z,Z) = 0.00000 BETA(Z,Z,Z) = 0.00000 AVERAGE BETAX(SHG) VALUE AT 0.25000 EV = 49.75139 AVERAGE BETAY(SHG) VALUE AT 0.25000 EV = 0.00000 AVERAGE BETAZ(SHG) VALUE AT 0.25000 EV = 0.00000 AVERAGE BETA (SHG) VALUE AT 0.25000 EV = 49.75139 +++++ ALPHA AT 0.75000 EV. CONVERGED IN 12 ITERATIONS IN 0.01 SECONDS DENSITY CONVERG. TO 6.32424E-04 ALPHA CONVERG. TO 3.90551E-04 ALPHA(X,X) = 1.8813607E+01 ALPHA(Y,X) = 1.5170819E-10 ALPHA(Z,X) = -4.9109280E-10 CONVERGED IN 12 ITERATIONS IN 0.01 SECONDS DENSITY CONVERG. TO 9.16084E-04 ALPHA CONVERG. TO 1.39529E-03 ALPHA(Y,Y) = 9.8757125E+00 ALPHA(X,Y) = 1.5170593E-10 ALPHA(Z,Y) = -2.1366112E-09 CONVERGED IN 9 ITERATIONS IN 0.01 SECONDS DENSITY CONVERG. TO 9.70704E-04 ALPHA CONVERG. TO 5.25219E-04 ALPHA(Z,Z) = 2.3528539E+00 ALPHA(X,Z) = -4.9102913E-10 ALPHA(Y,Z) = -2.1339279E-09 ISOTROPIC AVERAGE ALPHA = 10.34739 A.U. GAMMA (THIRD HARMONIC GENERATION) AT 0.25000 EV. GAMMA(X,X,X,X) = -267.76843 GAMMA(Y,Y,Y,Y) = 257.49116 GAMMA(Z,Z,Z,Z) = -5.56557 GAMMA(X,X,Y,Y) = 171.17027 GAMMA(X,X,Z,Z) = 79.45772 GAMMA(Y,Y,X,X) = 172.28477 GAMMA(Y,Y,Z,Z) = 95.81644 GAMMA(Z,Z,X,X) = 79.33959 GAMMA(Z,Z,Y,Y) = 94.47451 AVERAGE GAMMA VALUE AT 0.25000 = 135.34009 ********************************************************************** 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. CONVERGED IN 11 ITERATIONS IN 0.01 SECONDS DENSITY CONVERG. TO 8.73663E-04 ALPHA CONVERG. TO 5.89236E-04 ALPHA(X,X) = 1.8751930E+01 ALPHA(Y,X) = 1.5144320E-10 ALPHA(Z,X) = -4.8934590E-10 CONVERGED IN 12 ITERATIONS IN 0.01 SECONDS DENSITY CONVERG. TO 6.78563E-04 ALPHA CONVERG. TO 1.18625E-03 ALPHA(Y,Y) = 9.8306298E+00 ALPHA(X,Y) = 1.5142640E-10 ALPHA(Z,Y) = -2.1246893E-09 CONVERGED IN 9 ITERATIONS IN 0.01 SECONDS DENSITY CONVERG. TO 8.67689E-04 ALPHA CONVERG. TO 5.04526E-04 ALPHA(Z,Z) = 2.3495507E+00 ALPHA(X,Z) = -4.8930405E-10 ALPHA(Y,Z) = -2.1223226E-09 ISOTROPIC AVERAGE ALPHA = 10.31070 A.U. +++++ BETA (SECOND HARMONIC GENERATION) AT 0.50000 EV. CONVERGED IN 16 ITERATIONS IN 0.04 SECONDS MAXIMUM UAB ELEMENT = 6.89407, MAXIMUM DIFFERENCE = 0.00068 BETA(X,X,X) = 37.58620 BETA(Y,X,X) = 0.00000 BETA(Z,X,X) = 0.00000 CONVERGED IN 15 ITERATIONS IN 0.05 SECONDS MAXIMUM UAB ELEMENT = 12.53908, MAXIMUM DIFFERENCE = 0.00090 BETA(X,X,Y) = 0.00000 BETA(Y,X,Y) = 40.52672 BETA(Z,X,Y) = 0.00000 CONVERGED IN 14 ITERATIONS IN 0.04 SECONDS MAXIMUM UAB ELEMENT = 4.52869, MAXIMUM DIFFERENCE = 0.00054 BETA(X,X,Z) = 0.00000 BETA(Y,X,Z) = 0.00000 BETA(Z,X,Z) = 5.88487 CONVERGED IN 18 ITERATIONS IN 0.05 SECONDS MAXIMUM UAB ELEMENT = 16.29772, MAXIMUM DIFFERENCE = 0.00074 BETA(X,Y,Y) = 40.38415 BETA(Y,Y,Y) = 0.00000 BETA(Z,Y,Y) = 0.00000 CONVERGED IN 37 ITERATIONS IN 0.11 SECONDS MAXIMUM UAB ELEMENT = 6.91763, MAXIMUM DIFFERENCE = 0.00091 BETA(X,Y,Z) = 0.00000 BETA(Y,Y,Z) = 0.00000 BETA(Z,Y,Z) = 0.00000 CONVERGED IN 11 ITERATIONS IN 0.03 SECONDS MAXIMUM UAB ELEMENT = 0.67840, MAXIMUM DIFFERENCE = 0.00090 BETA(X,Z,Z) = 5.85568 BETA(Y,Z,Z) = 0.00000 BETA(Z,Z,Z) = 0.00000 AVERAGE BETAX(SHG) VALUE AT 0.50000 EV = 50.36432 AVERAGE BETAY(SHG) VALUE AT 0.50000 EV = 0.00000 AVERAGE BETAZ(SHG) VALUE AT 0.50000 EV = 0.00000 AVERAGE BETA (SHG) VALUE AT 0.50000 EV = 50.36432 +++++ ALPHA AT 1.50000 EV. CONVERGED IN 13 ITERATIONS IN 0.01 SECONDS DENSITY CONVERG. TO 7.43871E-04 ALPHA CONVERG. TO 5.34468E-04 ALPHA(X,X) = 1.9153588E+01 ALPHA(Y,X) = 1.5319900E-10 ALPHA(Z,X) = -5.0073528E-10 CONVERGED IN 14 ITERATIONS IN 0.01 SECONDS DENSITY CONVERG. TO 6.73578E-04 ALPHA CONVERG. TO 8.39619E-04 ALPHA(Y,Y) = 1.0129346E+01 ALPHA(X,Y) = 1.5319060E-10 ALPHA(Z,Y) = -2.2037998E-09 CONVERGED IN 10 ITERATIONS IN 0.01 SECONDS DENSITY CONVERG. TO 7.59157E-04 ALPHA CONVERG. TO 3.32814E-04 ALPHA(Z,Z) = 2.3712610E+00 ALPHA(X,Z) = -5.0064932E-10 ALPHA(Y,Z) = -2.2010490E-09 ISOTROPIC AVERAGE ALPHA = 10.55140 A.U. GAMMA (THIRD HARMONIC GENERATION) AT 0.50000 EV. GAMMA(X,X,X,X) = -272.31873 GAMMA(Y,Y,Y,Y) = 279.50779 GAMMA(Z,Z,Z,Z) = -5.51311 GAMMA(X,X,Y,Y) = 179.98507 GAMMA(X,X,Z,Z) = 81.33991 GAMMA(Y,Y,X,X) = 184.80102 GAMMA(Y,Y,Z,Z) = 108.22405 GAMMA(Z,Z,X,X) = 80.85387 GAMMA(Z,Z,Y,Y) = 102.17581 AVERAGE GAMMA VALUE AT 0.50000 = 147.81114 TOTAL CPU TIME: 1.13 SECONDS == MOPAC DONE ==