EXTREME Tetrahedrane 6-31G* at 6-31G* geometry 1/11/91 JRC C4H4 6-31*G//6-31G* on rho NUCLEAR COORDINATES C 1 .97775600 .97775600 .97775600 C 2 -.97775600 -.97775600 .97775600 C 3 .97775600 -.97775600 -.97775600 C 4 -.97775600 .97775600 -.97775600 H 5 2.13806500 2.13806500 2.13806500 H 6 -2.13806500 -2.13806500 2.13806500 H 7 2.13806500 -2.13806500 -2.13806500 H 8 -2.13806500 2.13806500 -2.13806500 ANALYZING RHO, THE ELECTRON DENSITY SEARCHING BETWEEN ATOMS 1 2 STARTING COORDINATES FOR NEWTON-RAPHSON SEARCH .00000000 .00000000 .97775600 NEW CRITICAL POINT FOUND: NUMBER 1 NUMBER OF NEWTON-RAPHSON ITERATIONS : 4 COORDINATES OF CRITICAL POINT AND DISTANCE FROM MOLECULAR ORIGIN X = 9.71208335E-10 Y = 1.98184327E-09 Z = 1.15576886E+00 R = 1.15576886E+00 VECTORS AND DISTANCES FROM NUCLEI TO CRITICAL POINT NUCLEUS X Y Z Dist C 1 -9.77755999E-01 -9.77755998E-01 1.78012859E-01 1.39416719E+00 C 2 9.77756001E-01 9.77756002E-01 1.78012859E-01 1.39416720E+00 C 3 -9.77755999E-01 9.77756002E-01 2.13352486E+00 2.54242835E+00 C 4 9.77756001E-01 -9.77755998E-01 2.13352486E+00 2.54242835E+00 H 5 -2.13806500E+00 -2.13806500E+00 -9.82296141E-01 3.17923726E+00 H 6 2.13806500E+00 2.13806500E+00 -9.82296141E-01 3.17923727E+00 H 7 -2.13806500E+00 2.13806500E+00 3.29383386E+00 4.47123980E+00 H 8 2.13806500E+00 -2.13806500E+00 3.29383386E+00 4.47123980E+00 ANGLES OF VECTORS WITH RESPECT TO YZ/XZ/XY PLANES OF MCS NUCLEUS YZ ANGLE XZ ANGLE XY ANGLE C 1 4.45329269E+01 4.45329268E+01 7.33578058E+00 C 2 4.45329268E+01 4.45329269E+01 7.33578056E+00 C 3 2.26173977E+01 2.26173978E+01 5.70523808E+01 C 4 2.26173978E+01 2.26173977E+01 5.70523808E+01 H 5 4.22609908E+01 4.22609908E+01 1.79973054E+01 H 6 4.22609908E+01 4.22609908E+01 1.79973053E+01 H 7 2.85667124E+01 2.85667125E+01 4.74486247E+01 H 8 2.85667125E+01 2.85667124E+01 4.74486247E+01 EIGENVALUES OF THE HESSIAN -3.81262247E-01 -3.73325670E-01 2.87417994E-01 THE ELLIPTICITY IS 2.12591250E-02 EIGENVECTORS OF THE HESSIAN -8.32909185E-08 7.07106780E-01 7.07106782E-01 8.31177369E-08 -7.07106782E-01 7.07106780E-01 1.00000000E+00 1.17668689E-07 1.22458098E-10 EIGENVALUES OF THE STRESS TENSOR -2.02157342E-01 -1.98215271E-01 5.36222790E-02 THE TRACE OF THE STRESS TENSOR IS -3.46750333E-01 EIGENVECTORS OF THE STRESS TENSOR 7.07106782E-01 -4.88888505E-08 7.07106780E-01 -7.07106780E-01 5.02831000E-08 7.07106782E-01 7.01251587E-08 1.00000000E+00 -9.85883347E-10 COMPONENTS OF THE DIVERGENCE OF THE STRESS TENSOR -2.26266500E-09 -3.19903067E-09 8.20842759E-02 MAGNITUDE OF THE DIVERGENCE OF THE STRESS TENSOR 8.20842759E-02 VALUES Rho(r) 2.5506012272E-01 |GRAD(Rho(r))| 2.3760192133E-15 GRAD(Rho(r))x -7.7273739430E-17 GRAD(Rho(r))y 2.7459915225E-18 GRAD(Rho(r))z -2.3747607312E-15 DEL**2(Rho(r)) -4.6716992333E-01 G(r) 1.1497892633E-01 K(r) 2.3177140716E-01 L(r) 1.1679248083E-01 Vnuc(r) 1.4403570980E+01 V(r) -3.4675033349E-01 SEARCHING BETWEEN ATOMS 1 3 STARTING COORDINATES FOR NEWTON-RAPHSON SEARCH .97775600 .00000000 .00000000 NEW CRITICAL POINT FOUND: NUMBER 2 NUMBER OF NEWTON-RAPHSON ITERATIONS : 4 COORDINATES OF CRITICAL POINT AND DISTANCE FROM MOLECULAR ORIGIN X = 1.15576886E+00 Y = -4.37939995E-09 Z = -2.58361706E-09 R = 1.15576886E+00 VECTORS AND DISTANCES FROM NUCLEI TO CRITICAL POINT NUCLEUS X Y Z Dist C 1 1.78012864E-01 -9.77756004E-01 -9.77756003E-01 1.39416720E+00 C 2 2.13352486E+00 9.77755996E-01 -9.77756003E-01 2.54242835E+00 C 3 1.78012864E-01 9.77755996E-01 9.77755997E-01 1.39416719E+00 C 4 2.13352486E+00 -9.77756004E-01 9.77755997E-01 2.54242835E+00 H 5 -9.82296136E-01 -2.13806500E+00 -2.13806500E+00 3.17923727E+00 H 6 3.29383386E+00 2.13806500E+00 -2.13806500E+00 4.47123981E+00 H 7 -9.82296136E-01 2.13806500E+00 2.13806500E+00 3.17923726E+00 H 8 3.29383386E+00 -2.13806500E+00 2.13806500E+00 4.47123981E+00 ANGLES OF VECTORS WITH RESPECT TO YZ/XZ/XY PLANES OF MCS NUCLEUS YZ ANGLE XZ ANGLE XY ANGLE C 1 7.33578073E+00 4.45329269E+01 4.45329268E+01 C 2 5.70523809E+01 2.26173976E+01 2.26173978E+01 C 3 7.33578078E+00 4.45329268E+01 4.45329269E+01 C 4 5.70523808E+01 2.26173978E+01 2.26173977E+01 H 5 1.79973053E+01 4.22609908E+01 4.22609908E+01 H 6 4.74486247E+01 2.85667124E+01 2.85667125E+01 H 7 1.79973053E+01 4.22609908E+01 4.22609908E+01 H 8 4.74486247E+01 2.85667125E+01 2.85667124E+01 EIGENVALUES OF THE HESSIAN -3.81262244E-01 -3.73325670E-01 2.87417998E-01 THE ELLIPTICITY IS 2.12591157E-02 EIGENVECTORS OF THE HESSIAN 1.00000000E+00 -9.71125040E-08 1.18022630E-09 -6.95034565E-08 -7.07106785E-01 7.07106777E-01 6.78343637E-08 7.07106777E-01 7.07106785E-01 EIGENVALUES OF THE STRESS TENSOR -2.02157340E-01 -1.98215271E-01 5.36222810E-02 THE TRACE OF THE STRESS TENSOR IS -3.46750330E-01 EIGENVECTORS OF THE STRESS TENSOR -2.74710831E-08 1.00000000E+00 4.68848774E-10 7.07106784E-01 1.97565153E-08 -7.07106778E-01 -7.07106778E-01 -1.90934629E-08 -7.07106784E-01 COMPONENTS OF THE DIVERGENCE OF THE STRESS TENSOR 8.20842762E-02 6.17902552E-09 6.81624116E-09 MAGNITUDE OF THE DIVERGENCE OF THE STRESS TENSOR 8.20842762E-02 VALUES Rho(r) 2.5506012114E-01 |GRAD(Rho(r))| 2.6043776508E-15 GRAD(Rho(r))x -2.6033042646E-15 GRAD(Rho(r))y 7.9762796530E-18 GRAD(Rho(r))z -7.4338636342E-17 DEL**2(Rho(r)) -4.6716991631E-01 G(r) 1.1497892567E-01 K(r) 2.3177140475E-01 L(r) 1.1679247908E-01 Vnuc(r) 1.4403570970E+01 V(r) -3.4675033042E-01 SEARCHING BETWEEN ATOMS 1 4 STARTING COORDINATES FOR NEWTON-RAPHSON SEARCH .00000000 .97775600 .00000000 NEW CRITICAL POINT FOUND: NUMBER 3 NUMBER OF NEWTON-RAPHSON ITERATIONS : 4 COORDINATES OF CRITICAL POINT AND DISTANCE FROM MOLECULAR ORIGIN X = -8.22575236E-10 Y = 1.15576886E+00 Z = 5.95489112E-09 R = 1.15576886E+00 VECTORS AND DISTANCES FROM NUCLEI TO CRITICAL POINT NUCLEUS X Y Z Dist C 1 -9.77756001E-01 1.78012861E-01 -9.77755994E-01 1.39416719E+00 C 2 9.77755999E-01 2.13352486E+00 -9.77755994E-01 2.54242835E+00 C 3 -9.77756001E-01 2.13352486E+00 9.77756006E-01 2.54242835E+00 C 4 9.77755999E-01 1.78012861E-01 9.77756006E-01 1.39416720E+00 H 5 -2.13806500E+00 -9.82296139E-01 -2.13806499E+00 3.17923726E+00 H 6 2.13806500E+00 3.29383386E+00 -2.13806499E+00 4.47123980E+00 H 7 -2.13806500E+00 3.29383386E+00 2.13806501E+00 4.47123981E+00 H 8 2.13806500E+00 -9.82296139E-01 2.13806501E+00 3.17923727E+00 ANGLES OF VECTORS WITH RESPECT TO YZ/XZ/XY PLANES OF MCS NUCLEUS YZ ANGLE XZ ANGLE XY ANGLE C 1 4.45329270E+01 7.33578065E+00 4.45329266E+01 C 2 2.26173978E+01 5.70523809E+01 2.26173976E+01 C 3 2.26173977E+01 5.70523807E+01 2.26173979E+01 C 4 4.45329266E+01 7.33578061E+00 4.45329270E+01 H 5 4.22609909E+01 1.79973054E+01 4.22609907E+01 H 6 2.85667124E+01 4.74486247E+01 2.85667124E+01 H 7 2.85667124E+01 4.74486246E+01 2.85667125E+01 H 8 4.22609907E+01 1.79973053E+01 4.22609909E+01 EIGENVALUES OF THE HESSIAN -3.81262242E-01 -3.73325666E-01 2.87417994E-01 THE ELLIPTICITY IS 2.12591213E-02 EIGENVECTORS OF THE HESSIAN -2.20045502E-07 7.07106782E-01 7.07106780E-01 1.00000000E+00 3.08259580E-07 2.93175321E-09 2.15899377E-07 -7.07106780E-01 7.07106782E-01 EIGENVALUES OF THE STRESS TENSOR -2.02157341E-01 -1.98215271E-01 5.36222792E-02 THE TRACE OF THE STRESS TENSOR IS -3.46750332E-01 EIGENVECTORS OF THE STRESS TENSOR 7.07106783E-01 1.33895292E-08 -7.07106779E-01 1.71995310E-08 -1.00000000E+00 -1.73612348E-09 -7.07106779E-01 -1.09342803E-08 -7.07106783E-01 COMPONENTS OF THE DIVERGENCE OF THE STRESS TENSOR -4.54793320E-09 8.20842749E-02 -2.37367741E-09 MAGNITUDE OF THE DIVERGENCE OF THE STRESS TENSOR 8.20842749E-02 VALUES Rho(r) 2.5506012104E-01 |GRAD(Rho(r))| 2.4137218520E-15 GRAD(Rho(r))x 2.2229380330E-17 GRAD(Rho(r))y -2.4131670465E-15 GRAD(Rho(r))z 4.6731567179E-17 DEL**2(Rho(r)) -4.6716991378E-01 G(r) 1.1497892699E-01 K(r) 2.3177140544E-01 L(r) 1.1679247845E-01 Vnuc(r) 1.4403570977E+01 V(r) -3.4675033243E-01 SEARCHING BETWEEN ATOMS 2 3 STARTING COORDINATES FOR NEWTON-RAPHSON SEARCH .00000000 -.97775600 .00000000 NEW CRITICAL POINT FOUND: NUMBER 4 NUMBER OF NEWTON-RAPHSON ITERATIONS : 4 COORDINATES OF CRITICAL POINT AND DISTANCE FROM MOLECULAR ORIGIN X = -1.85257725E-09 Y = -1.15576886E+00 Z = -5.09071814E-09 R = 1.15576886E+00 VECTORS AND DISTANCES FROM NUCLEI TO CRITICAL POINT NUCLEUS X Y Z Dist C 1 -9.77756002E-01 -2.13352486E+00 -9.77756005E-01 2.54242835E+00 C 2 9.77755998E-01 -1.78012861E-01 -9.77756005E-01 1.39416720E+00 C 3 -9.77756002E-01 -1.78012861E-01 9.77755995E-01 1.39416719E+00 C 4 9.77755998E-01 -2.13352486E+00 9.77755995E-01 2.54242835E+00 H 5 -2.13806500E+00 -3.29383386E+00 -2.13806501E+00 4.47123981E+00 H 6 2.13806500E+00 9.82296139E-01 -2.13806501E+00 3.17923727E+00 H 7 -2.13806500E+00 9.82296139E-01 2.13806499E+00 3.17923726E+00 H 8 2.13806500E+00 -3.29383386E+00 2.13806499E+00 4.47123980E+00 ANGLES OF VECTORS WITH RESPECT TO YZ/XZ/XY PLANES OF MCS NUCLEUS YZ ANGLE XZ ANGLE XY ANGLE C 1 2.26173978E+01 5.70523807E+01 2.26173978E+01 C 2 4.45329266E+01 7.33578063E+00 4.45329270E+01 C 3 4.45329270E+01 7.33578066E+00 4.45329266E+01 C 4 2.26173977E+01 5.70523809E+01 2.26173976E+01 H 5 2.85667124E+01 4.74486246E+01 2.85667125E+01 H 6 4.22609907E+01 1.79973053E+01 4.22609909E+01 H 7 4.22609909E+01 1.79973053E+01 4.22609907E+01 H 8 2.85667124E+01 4.74486247E+01 2.85667124E+01 EIGENVALUES OF THE HESSIAN -3.81262244E-01 -3.73325669E-01 2.87417994E-01 THE ELLIPTICITY IS 2.12591201E-02 EIGENVECTORS OF THE HESSIAN -2.00576158E-07 -7.07106784E-01 -7.07106778E-01 -1.00000000E+00 2.81625317E-07 2.03220497E-09 -1.97702184E-07 -7.07106778E-01 7.07106784E-01 EIGENVALUES OF THE STRESS TENSOR -2.02157341E-01 -1.98215271E-01 5.36222797E-02 THE TRACE OF THE STRESS TENSOR IS -3.46750332E-01 EIGENVECTORS OF THE STRESS TENSOR -7.07106784E-01 1.03121231E-08 7.07106779E-01 1.35156833E-08 1.00000000E+00 -1.06786130E-09 -7.07106779E-01 8.80193934E-09 -7.07106784E-01 COMPONENTS OF THE DIVERGENCE OF THE STRESS TENSOR -3.45043266E-09 -8.20842755E-02 1.36281759E-09 MAGNITUDE OF THE DIVERGENCE OF THE STRESS TENSOR 8.20842755E-02 VALUES Rho(r) 2.5506012195E-01 |GRAD(Rho(r))| 2.4346403170E-15 GRAD(Rho(r))x -5.8694403173E-17 GRAD(Rho(r))y 2.4338317518E-15 GRAD(Rho(r))z 2.2168541227E-17 DEL**2(Rho(r)) -4.6716991957E-01 G(r) 1.1497892621E-01 K(r) 2.3177140610E-01 L(r) 1.1679247989E-01 Vnuc(r) 1.4403570976E+01 V(r) -3.4675033231E-01 SEARCHING BETWEEN ATOMS 2 4 STARTING COORDINATES FOR NEWTON-RAPHSON SEARCH -.97775600 .00000000 .00000000 NEW CRITICAL POINT FOUND: NUMBER 5 NUMBER OF NEWTON-RAPHSON ITERATIONS : 4 COORDINATES OF CRITICAL POINT AND DISTANCE FROM MOLECULAR ORIGIN X = -1.15576886E+00 Y = 3.81249785E-10 Z = 9.93078622E-10 R = 1.15576886E+00 VECTORS AND DISTANCES FROM NUCLEI TO CRITICAL POINT NUCLEUS X Y Z Dist C 1 -2.13352486E+00 -9.77756000E-01 -9.77755999E-01 2.54242835E+00 C 2 -1.78012861E-01 9.77756000E-01 -9.77755999E-01 1.39416720E+00 C 3 -2.13352486E+00 9.77756000E-01 9.77756001E-01 2.54242835E+00 C 4 -1.78012861E-01 -9.77756000E-01 9.77756001E-01 1.39416720E+00 H 5 -3.29383386E+00 -2.13806500E+00 -2.13806500E+00 4.47123980E+00 H 6 9.82296139E-01 2.13806500E+00 -2.13806500E+00 3.17923727E+00 H 7 -3.29383386E+00 2.13806500E+00 2.13806500E+00 4.47123981E+00 H 8 9.82296139E-01 -2.13806500E+00 2.13806500E+00 3.17923727E+00 ANGLES OF VECTORS WITH RESPECT TO YZ/XZ/XY PLANES OF MCS NUCLEUS YZ ANGLE XZ ANGLE XY ANGLE C 1 5.70523808E+01 2.26173977E+01 2.26173977E+01 C 2 7.33578066E+00 4.45329269E+01 4.45329268E+01 C 3 5.70523808E+01 2.26173977E+01 2.26173978E+01 C 4 7.33578066E+00 4.45329268E+01 4.45329269E+01 H 5 4.74486247E+01 2.85667124E+01 2.85667124E+01 H 6 1.79973053E+01 4.22609908E+01 4.22609908E+01 H 7 4.74486247E+01 2.85667124E+01 2.85667124E+01 H 8 1.79973053E+01 4.22609908E+01 4.22609908E+01 EIGENVALUES OF THE HESSIAN -3.81262250E-01 -3.73325673E-01 2.87417996E-01 THE ELLIPTICITY IS 2.12591231E-02 EIGENVECTORS OF THE HESSIAN 1.00000000E+00 -4.20074278E-08 -2.82167094E-10 -2.99032594E-08 -7.07106782E-01 -7.07106781E-01 -2.95042148E-08 -7.07106781E-01 7.07106782E-01 EIGENVALUES OF THE STRESS TENSOR -2.02157343E-01 -1.98215272E-01 5.36222801E-02 THE TRACE OF THE STRESS TENSOR IS -3.46750335E-01 EIGENVECTORS OF THE STRESS TENSOR 2.63191553E-09 1.00000000E+00 -6.83545966E-10 -7.07106782E-01 1.37770534E-09 -7.07106781E-01 -7.07106781E-01 2.34438531E-09 7.07106782E-01 COMPONENTS OF THE DIVERGENCE OF THE STRESS TENSOR -8.20842759E-02 4.90101136E-10 1.35308328E-10 MAGNITUDE OF THE DIVERGENCE OF THE STRESS TENSOR 8.20842759E-02 VALUES Rho(r) 2.5506012418E-01 |GRAD(Rho(r))| 2.6548006526E-15 GRAD(Rho(r))x 2.6517983856E-15 GRAD(Rho(r))y 1.0803158902E-16 GRAD(Rho(r))z -6.5276356165E-17 DEL**2(Rho(r)) -4.6716992674E-01 G(r) 1.1497892673E-01 K(r) 2.3177140841E-01 L(r) 1.1679248168E-01 Vnuc(r) 1.4403570975E+01 V(r) -3.4675033514E-01 SEARCHING BETWEEN ATOMS 3 4 STARTING COORDINATES FOR NEWTON-RAPHSON SEARCH .00000000 .00000000 -.97775600 NEW CRITICAL POINT FOUND: NUMBER 6 NUMBER OF NEWTON-RAPHSON ITERATIONS : 4 COORDINATES OF CRITICAL POINT AND DISTANCE FROM MOLECULAR ORIGIN X = 1.35374821E-09 Y = -4.33080525E-09 Z = -1.15576886E+00 R = 1.15576886E+00 VECTORS AND DISTANCES FROM NUCLEI TO CRITICAL POINT NUCLEUS X Y Z Dist C 1 -9.77755999E-01 -9.77756004E-01 -2.13352486E+00 2.54242835E+00 C 2 9.77756001E-01 9.77755996E-01 -2.13352486E+00 2.54242835E+00 C 3 -9.77755999E-01 9.77755996E-01 -1.78012858E-01 1.39416719E+00 C 4 9.77756001E-01 -9.77756004E-01 -1.78012858E-01 1.39416720E+00 H 5 -2.13806500E+00 -2.13806500E+00 -3.29383386E+00 4.47123980E+00 H 6 2.13806500E+00 2.13806500E+00 -3.29383386E+00 4.47123980E+00 H 7 -2.13806500E+00 2.13806500E+00 9.82296142E-01 3.17923726E+00 H 8 2.13806500E+00 -2.13806500E+00 9.82296142E-01 3.17923727E+00 ANGLES OF VECTORS WITH RESPECT TO YZ/XZ/XY PLANES OF MCS NUCLEUS YZ ANGLE XZ ANGLE XY ANGLE C 1 2.26173977E+01 2.26173979E+01 5.70523807E+01 C 2 2.26173978E+01 2.26173977E+01 5.70523808E+01 C 3 4.45329269E+01 4.45329268E+01 7.33578053E+00 C 4 4.45329268E+01 4.45329269E+01 7.33578049E+00 H 5 2.85667124E+01 2.85667125E+01 4.74486246E+01 H 6 2.85667125E+01 2.85667124E+01 4.74486247E+01 H 7 4.22609908E+01 4.22609907E+01 1.79973054E+01 H 8 4.22609908E+01 4.22609908E+01 1.79973054E+01 EIGENVALUES OF THE HESSIAN -3.81262246E-01 -3.73325670E-01 2.87417992E-01 THE ELLIPTICITY IS 2.12591240E-02 EIGENVECTORS OF THE HESSIAN 1.89744089E-07 -7.07106783E-01 7.07106780E-01 1.91773333E-07 -7.07106780E-01 -7.07106783E-01 1.00000000E+00 2.69773557E-07 1.43489253E-09 EIGENVALUES OF THE STRESS TENSOR -2.02157342E-01 -1.98215271E-01 5.36222789E-02 THE TRACE OF THE STRESS TENSOR IS -3.46750333E-01 EIGENVECTORS OF THE STRESS TENSOR 7.07106782E-01 9.17694999E-09 7.07106780E-01 7.07106780E-01 1.02683290E-08 -7.07106782E-01 -1.37498886E-08 1.00000000E+00 7.71721511E-10 COMPONENTS OF THE DIVERGENCE OF THE STRESS TENSOR -5.20873453E-09 4.52517829E-09 -8.20842753E-02 MAGNITUDE OF THE DIVERGENCE OF THE STRESS TENSOR 8.20842753E-02 VALUES Rho(r) 2.5506012237E-01 |GRAD(Rho(r))| 2.4691809841E-15 GRAD(Rho(r))x -3.5437029743E-17 GRAD(Rho(r))y -8.1784260969E-18 GRAD(Rho(r))z 2.4689131338E-15 DEL**2(Rho(r)) -4.6716992365E-01 G(r) 1.1497892628E-01 K(r) 2.3177140720E-01 L(r) 1.1679248091E-01 Vnuc(r) 1.4403570984E+01 V(r) -3.4675033348E-01 SEARCHING BETWEEN ATOMS 1 5 STARTING COORDINATES FOR NEWTON-RAPHSON SEARCH 1.55791050 1.55791050 1.55791050 NEW CRITICAL POINT FOUND: NUMBER 7 NUMBER OF NEWTON-RAPHSON ITERATIONS : 4 COORDINATES OF CRITICAL POINT AND DISTANCE FROM MOLECULAR ORIGIN X = 1.72948569E+00 Y = 1.72948569E+00 Z = 1.72948568E+00 R = 2.99555708E+00 VECTORS AND DISTANCES FROM NUCLEI TO CRITICAL POINT NUCLEUS X Y Z Dist C 1 7.51729687E-01 7.51729687E-01 7.51729684E-01 1.30203401E+00 C 2 2.70724169E+00 2.70724169E+00 7.51729684E-01 3.90171919E+00 C 3 7.51729687E-01 2.70724169E+00 2.70724168E+00 3.90171919E+00 C 4 2.70724169E+00 7.51729687E-01 2.70724168E+00 3.90171919E+00 H 5 -4.08579313E-01 -4.08579313E-01 -4.08579316E-01 7.07680131E-01 H 6 3.86755069E+00 3.86755069E+00 -4.08579316E-01 5.48478201E+00 H 7 -4.08579313E-01 3.86755069E+00 3.86755068E+00 5.48478201E+00 H 8 3.86755069E+00 -4.08579313E-01 3.86755068E+00 5.48478201E+00 ANGLES OF VECTORS WITH RESPECT TO YZ/XZ/XY PLANES OF MCS NUCLEUS YZ ANGLE XZ ANGLE XY ANGLE C 1 3.52643897E+01 3.52643897E+01 3.52643896E+01 C 2 4.39363376E+01 4.39363376E+01 1.11084257E+01 C 3 1.11084258E+01 4.39363376E+01 4.39363376E+01 C 4 4.39363376E+01 1.11084258E+01 4.39363376E+01 H 5 3.52643896E+01 3.52643896E+01 3.52643899E+01 H 6 4.48410250E+01 4.48410250E+01 4.27210705E+00 H 7 4.27210702E+00 4.48410250E+01 4.48410250E+01 H 8 4.48410250E+01 4.27210701E+00 4.48410250E+01 EIGENVALUES OF THE HESSIAN -7.74654180E-01 -7.74654178E-01 4.52789243E-01 THE ELLIPTICITY IS 1.96669614E-09 EIGENVECTORS OF THE HESSIAN 2.55099112E-01 7.75623047E-01 -5.77350268E-01 5.44159710E-01 -6.08733832E-01 -5.77350268E-01 -7.99258815E-01 -1.66889214E-01 -5.77350272E-01 EIGENVALUES OF THE STRESS TENSOR -2.23776820E-01 -2.23776820E-01 1.09245575E-01 THE TRACE OF THE STRESS TENSOR IS -3.38308065E-01 EIGENVECTORS OF THE STRESS TENSOR 8.15365525E-01 4.29619418E-02 -5.77350268E-01 -4.44888893E-01 6.84646289E-01 -5.77350268E-01 -3.70476630E-01 -7.27608226E-01 -5.77350272E-01 COMPONENTS OF THE DIVERGENCE OF THE STRESS TENSOR -1.03701116E-01 -1.03701116E-01 -1.03701119E-01 MAGNITUDE OF THE DIVERGENCE OF THE STRESS TENSOR 1.79615604E-01 VALUES Rho(r) 2.8519051031E-01 |GRAD(Rho(r))| 1.0109829836E-16 GRAD(Rho(r))x 4.6026075562E-17 GRAD(Rho(r))y 5.5446402905E-18 GRAD(Rho(r))z -8.9842769677E-17 DEL**2(Rho(r)) -1.0965191147E+00 G(r) 3.2089143039E-02 K(r) 3.0621892170E-01 L(r) 2.7412977867E-01 Vnuc(r) 1.1181561280E+01 V(r) -3.3830806474E-01 SEARCHING BETWEEN ATOMS 2 6 STARTING COORDINATES FOR NEWTON-RAPHSON SEARCH -1.55791050 -1.55791050 1.55791050 NEW CRITICAL POINT FOUND: NUMBER 8 NUMBER OF NEWTON-RAPHSON ITERATIONS : 4 COORDINATES OF CRITICAL POINT AND DISTANCE FROM MOLECULAR ORIGIN X = -1.72948569E+00 Y = -1.72948569E+00 Z = 1.72948569E+00 R = 2.99555708E+00 VECTORS AND DISTANCES FROM NUCLEI TO CRITICAL POINT NUCLEUS X Y Z Dist C 1 -2.70724169E+00 -2.70724169E+00 7.51729688E-01 3.90171919E+00 C 2 -7.51729687E-01 -7.51729687E-01 7.51729688E-01 1.30203401E+00 C 3 -2.70724169E+00 -7.51729687E-01 2.70724169E+00 3.90171919E+00 C 4 -7.51729687E-01 -2.70724169E+00 2.70724169E+00 3.90171919E+00 H 5 -3.86755069E+00 -3.86755069E+00 -4.08579312E-01 5.48478201E+00 H 6 4.08579313E-01 4.08579313E-01 -4.08579312E-01 7.07680128E-01 H 7 -3.86755069E+00 4.08579313E-01 3.86755069E+00 5.48478201E+00 H 8 4.08579313E-01 -3.86755069E+00 3.86755069E+00 5.48478201E+00 ANGLES OF VECTORS WITH RESPECT TO YZ/XZ/XY PLANES OF MCS NUCLEUS YZ ANGLE XZ ANGLE XY ANGLE C 1 4.39363376E+01 4.39363376E+01 1.11084258E+01 C 2 3.52643897E+01 3.52643897E+01 3.52643897E+01 C 3 4.39363376E+01 1.11084258E+01 4.39363376E+01 C 4 1.11084258E+01 4.39363376E+01 4.39363376E+01 H 5 4.48410250E+01 4.48410250E+01 4.27210700E+00 H 6 3.52643897E+01 3.52643897E+01 3.52643896E+01 H 7 4.48410250E+01 4.27210701E+00 4.48410250E+01 H 8 4.27210701E+00 4.48410250E+01 4.48410250E+01 EIGENVALUES OF THE HESSIAN -7.74654184E-01 -7.74654183E-01 4.52789243E-01 THE ELLIPTICITY IS 1.11940324E-09 EIGENVECTORS OF THE HESSIAN 4.52621171E-02 8.15241073E-01 -5.77350270E-01 -7.28650537E-01 -3.68422395E-01 -5.77350270E-01 -6.83388422E-01 4.46818680E-01 5.77350268E-01 EIGENVALUES OF THE STRESS TENSOR -2.23776821E-01 -2.23776821E-01 1.09245575E-01 THE TRACE OF THE STRESS TENSOR IS -3.38308067E-01 EIGENVECTORS OF THE STRESS TENSOR 7.87499841E-01 -2.15663319E-01 -5.77350270E-01 -2.06980009E-01 7.89826526E-01 -5.77350270E-01 5.80519833E-01 5.74163210E-01 5.77350268E-01 COMPONENTS OF THE DIVERGENCE OF THE STRESS TENSOR 1.03701124E-01 1.03701124E-01 -1.03701123E-01 MAGNITUDE OF THE DIVERGENCE OF THE STRESS TENSOR 1.79615615E-01 VALUES Rho(r) 2.8519051155E-01 |GRAD(Rho(r))| 9.3273788432E-17 GRAD(Rho(r))x -4.1483059983E-17 GRAD(Rho(r))y -6.6036146546E-17 GRAD(Rho(r))z 5.1170134768E-17 DEL**2(Rho(r)) -1.0965191246E+00 G(r) 3.2089142811E-02 K(r) 3.0621892395E-01 L(r) 2.7412978114E-01 Vnuc(r) 1.1181561272E+01 V(r) -3.3830806677E-01 SEARCHING BETWEEN ATOMS 3 7 STARTING COORDINATES FOR NEWTON-RAPHSON SEARCH 1.55791050 -1.55791050 -1.55791050 NEW CRITICAL POINT FOUND: NUMBER 9 NUMBER OF NEWTON-RAPHSON ITERATIONS : 4 COORDINATES OF CRITICAL POINT AND DISTANCE FROM MOLECULAR ORIGIN X = 1.72948568E+00 Y = -1.72948568E+00 Z = -1.72948568E+00 R = 2.99555707E+00 VECTORS AND DISTANCES FROM NUCLEI TO CRITICAL POINT NUCLEUS X Y Z Dist C 1 7.51729684E-01 -2.70724168E+00 -2.70724168E+00 3.90171918E+00 C 2 2.70724168E+00 -7.51729685E-01 -2.70724168E+00 3.90171918E+00 C 3 7.51729684E-01 -7.51729685E-01 -7.51729682E-01 1.30203401E+00 C 4 2.70724168E+00 -2.70724168E+00 -7.51729682E-01 3.90171918E+00 H 5 -4.08579316E-01 -3.86755068E+00 -3.86755068E+00 5.48478200E+00 H 6 3.86755068E+00 4.08579315E-01 -3.86755068E+00 5.48478200E+00 H 7 -4.08579316E-01 4.08579315E-01 4.08579318E-01 7.07680135E-01 H 8 3.86755068E+00 -3.86755068E+00 4.08579318E-01 5.48478201E+00 ANGLES OF VECTORS WITH RESPECT TO YZ/XZ/XY PLANES OF MCS NUCLEUS YZ ANGLE XZ ANGLE XY ANGLE C 1 1.11084258E+01 4.39363376E+01 4.39363376E+01 C 2 4.39363376E+01 1.11084258E+01 4.39363376E+01 C 3 3.52643897E+01 3.52643898E+01 3.52643896E+01 C 4 4.39363376E+01 4.39363376E+01 1.11084257E+01 H 5 4.27210704E+00 4.48410250E+01 4.48410250E+01 H 6 4.48410250E+01 4.27210704E+00 4.48410250E+01 H 7 3.52643896E+01 3.52643896E+01 3.52643899E+01 H 8 4.48410250E+01 4.48410250E+01 4.27210707E+00 EIGENVALUES OF THE HESSIAN -7.74654176E-01 -7.74654175E-01 4.52789241E-01 THE ELLIPTICITY IS 1.46941637E-09 EIGENVECTORS OF THE HESSIAN -1.66089291E-01 7.99425428E-01 5.77350268E-01 6.09278087E-01 5.43550257E-01 -5.77350267E-01 -7.75367371E-01 2.55875171E-01 -5.77350272E-01 EIGENVALUES OF THE STRESS TENSOR -2.23776819E-01 -2.23776819E-01 1.09245574E-01 THE TRACE OF THE STRESS TENSOR IS -3.38308064E-01 EIGENVECTORS OF THE STRESS TENSOR 7.96527781E-01 -1.79471898E-01 5.77350268E-01 5.53691111E-01 6.00077346E-01 -5.77350268E-01 2.42836668E-01 -7.79549239E-01 -5.77350271E-01 COMPONENTS OF THE DIVERGENCE OF THE STRESS TENSOR -1.03701109E-01 1.03701108E-01 1.03701112E-01 MAGNITUDE OF THE DIVERGENCE OF THE STRESS TENSOR 1.79615591E-01 VALUES Rho(r) 2.8519051023E-01 |GRAD(Rho(r))| 1.3361172470E-16 GRAD(Rho(r))x -3.8795902187E-17 GRAD(Rho(r))y -2.8928197972E-17 GRAD(Rho(r))z 1.2453967365E-16 DEL**2(Rho(r)) -1.0965191101E+00 G(r) 3.2089143310E-02 K(r) 3.0621892084E-01 L(r) 2.7412977753E-01 Vnuc(r) 1.1181561291E+01 V(r) -3.3830806415E-01 SEARCHING BETWEEN ATOMS 4 8 STARTING COORDINATES FOR NEWTON-RAPHSON SEARCH -1.55791050 1.55791050 -1.55791050 NEW CRITICAL POINT FOUND: NUMBER 10 NUMBER OF NEWTON-RAPHSON ITERATIONS : 4 COORDINATES OF CRITICAL POINT AND DISTANCE FROM MOLECULAR ORIGIN X = -1.72948568E+00 Y = 1.72948568E+00 Z = -1.72948569E+00 R = 2.99555708E+00 VECTORS AND DISTANCES FROM NUCLEI TO CRITICAL POINT NUCLEUS X Y Z Dist C 1 -2.70724168E+00 7.51729684E-01 -2.70724169E+00 3.90171918E+00 C 2 -7.51729683E-01 2.70724168E+00 -2.70724169E+00 3.90171918E+00 C 3 -2.70724168E+00 2.70724168E+00 -7.51729686E-01 3.90171918E+00 C 4 -7.51729683E-01 7.51729684E-01 -7.51729686E-01 1.30203401E+00 H 5 -3.86755068E+00 -4.08579316E-01 -3.86755069E+00 5.48478201E+00 H 6 4.08579317E-01 3.86755068E+00 -3.86755069E+00 5.48478201E+00 H 7 -3.86755068E+00 3.86755068E+00 4.08579314E-01 5.48478200E+00 H 8 4.08579317E-01 -4.08579316E-01 4.08579314E-01 7.07680133E-01 ANGLES OF VECTORS WITH RESPECT TO YZ/XZ/XY PLANES OF MCS NUCLEUS YZ ANGLE XZ ANGLE XY ANGLE C 1 4.39363376E+01 1.11084257E+01 4.39363376E+01 C 2 1.11084257E+01 4.39363376E+01 4.39363376E+01 C 3 4.39363376E+01 4.39363376E+01 1.11084258E+01 C 4 3.52643896E+01 3.52643896E+01 3.52643898E+01 H 5 4.48410250E+01 4.27210705E+00 4.48410250E+01 H 6 4.27210705E+00 4.48410250E+01 4.48410250E+01 H 7 4.48410250E+01 4.48410250E+01 4.27210702E+00 H 8 3.52643898E+01 3.52643898E+01 3.52643895E+01 EIGENVALUES OF THE HESSIAN -7.74654182E-01 -7.74654181E-01 4.52789242E-01 THE ELLIPTICITY IS 7.70331576E-10 EIGENVECTORS OF THE HESSIAN 1.09242410E-02 8.16423496E-01 5.77350271E-01 -7.01581366E-01 4.17672422E-01 -5.77350270E-01 -7.12505612E-01 -3.98751078E-01 5.77350266E-01 EIGENVALUES OF THE STRESS TENSOR -2.23776821E-01 -2.23776821E-01 1.09245575E-01 THE TRACE OF THE STRESS TENSOR IS -3.38308067E-01 EIGENVECTORS OF THE STRESS TENSOR -8.15157802E-01 4.67378004E-02 5.77350271E-01 -3.67102782E-01 7.29316264E-01 -5.77350270E-01 4.48055024E-01 6.82578468E-01 5.77350267E-01 COMPONENTS OF THE DIVERGENCE OF THE STRESS TENSOR 1.03701114E-01 -1.03701114E-01 1.03701112E-01 MAGNITUDE OF THE DIVERGENCE OF THE STRESS TENSOR 1.79615597E-01 VALUES Rho(r) 2.8519051154E-01 |GRAD(Rho(r))| 3.2937778054E-17 GRAD(Rho(r))x -1.4288520043E-17 GRAD(Rho(r))y -1.3266443130E-17 GRAD(Rho(r))z 2.6546881263E-17 DEL**2(Rho(r)) -1.0965191209E+00 G(r) 3.2089143306E-02 K(r) 3.0621892353E-01 L(r) 2.7412978022E-01 Vnuc(r) 1.1181561286E+01 V(r) -3.3830806683E-01 SEARCHING BETWEEN ATOMS 1 2 3 STARTING COORDINATES FOR NEWTON-RAPHSON SEARCH .32591867 -.32591867 .32591867 NEW CRITICAL POINT FOUND: NUMBER 11 NUMBER OF NEWTON-RAPHSON ITERATIONS : 4 COORDINATES OF CRITICAL POINT AND DISTANCE FROM MOLECULAR ORIGIN X = 3.99523990E-01 Y = -3.99523987E-01 Z = 3.99523978E-01 R = 6.91995841E-01 VECTORS AND DISTANCES FROM NUCLEI TO CRITICAL POINT NUCLEUS X Y Z Dist C 1 -5.78232010E-01 -1.37727999E+00 -5.78232022E-01 1.60175051E+00 C 2 1.37727999E+00 5.78232013E-01 -5.78232022E-01 1.60175051E+00 C 3 -5.78232010E-01 5.78232013E-01 1.37727998E+00 1.60175050E+00 C 4 1.37727999E+00 -1.37727999E+00 1.37727998E+00 2.38551891E+00 H 5 -1.73854101E+00 -2.53758899E+00 -1.73854102E+00 3.53332812E+00 H 6 2.53758899E+00 1.73854101E+00 -1.73854102E+00 3.53332812E+00 H 7 -1.73854101E+00 1.73854101E+00 2.53758898E+00 3.53332811E+00 H 8 2.53758899E+00 -2.53758899E+00 2.53758898E+00 4.39523305E+00 ANGLES OF VECTORS WITH RESPECT TO YZ/XZ/XY PLANES OF MCS NUCLEUS YZ ANGLE XZ ANGLE XY ANGLE C 1 2.11616251E+01 5.93007829E+01 2.11616255E+01 C 2 5.93007829E+01 2.11616251E+01 2.11616255E+01 C 3 2.11616252E+01 2.11616253E+01 5.93007829E+01 C 4 3.52643898E+01 3.52643898E+01 3.52643895E+01 H 5 2.94747950E+01 4.59049669E+01 2.94747953E+01 H 6 4.59049669E+01 2.94747951E+01 2.94747952E+01 H 7 2.94747951E+01 2.94747952E+01 4.59049668E+01 H 8 3.52643898E+01 3.52643897E+01 3.52643896E+01 EIGENVALUES OF THE HESSIAN -2.26693454E-01 2.60320033E-01 2.60320035E-01 EIGENVECTORS OF THE HESSIAN 5.77350267E-01 7.31160008E-01 3.63416719E-01 -5.77350273E-01 5.08518952E-02 8.14911496E-01 5.77350267E-01 -6.80308112E-01 4.51494786E-01 EIGENVALUES OF THE STRESS TENSOR -1.55414404E-01 -8.86266009E-02 -8.86265963E-02 THE TRACE OF THE STRESS TENSOR IS -3.32667602E-01 EIGENVECTORS OF THE STRESS TENSOR 5.77350272E-01 7.42363833E-01 3.39945000E-01 -5.77350272E-01 6.65582926E-01 -4.72933433E-01 5.77350264E-01 -7.67809079E-02 -8.12878444E-01 COMPONENTS OF THE DIVERGENCE OF THE STRESS TENSOR 2.17205059E-02 -2.17205063E-02 2.17205077E-02 MAGNITUDE OF THE DIVERGENCE OF THE STRESS TENSOR 3.76210211E-02 VALUES Rho(r) 2.0134113240E-01 |GRAD(Rho(r))| 2.6846295807E-13 GRAD(Rho(r))x -1.5506094300E-13 GRAD(Rho(r))y 1.5486973562E-13 GRAD(Rho(r))z -1.5506072617E-13 DEL**2(Rho(r)) 2.9394661348E-01 G(r) 2.0307712754E-01 K(r) 1.2959047417E-01 L(r) -7.3486653369E-02 Vnuc(r) 1.4829458322E+01 V(r) -3.3266760171E-01 SEARCHING BETWEEN ATOMS 1 3 4 STARTING COORDINATES FOR NEWTON-RAPHSON SEARCH .32591867 .32591867 -.32591867 NEW CRITICAL POINT FOUND: NUMBER 12 NUMBER OF NEWTON-RAPHSON ITERATIONS : 4 COORDINATES OF CRITICAL POINT AND DISTANCE FROM MOLECULAR ORIGIN X = 3.99523989E-01 Y = 3.99523987E-01 Z = -3.99523978E-01 R = 6.91995840E-01 VECTORS AND DISTANCES FROM NUCLEI TO CRITICAL POINT NUCLEUS X Y Z Dist C 1 -5.78232011E-01 -5.78232013E-01 -1.37727998E+00 1.60175050E+00 C 2 1.37727999E+00 1.37727999E+00 -1.37727998E+00 2.38551891E+00 C 3 -5.78232011E-01 1.37727999E+00 5.78232022E-01 1.60175051E+00 C 4 1.37727999E+00 -5.78232013E-01 5.78232022E-01 1.60175051E+00 H 5 -1.73854101E+00 -1.73854101E+00 -2.53758898E+00 3.53332811E+00 H 6 2.53758899E+00 2.53758899E+00 -2.53758898E+00 4.39523305E+00 H 7 -1.73854101E+00 2.53758899E+00 1.73854102E+00 3.53332812E+00 H 8 2.53758899E+00 -1.73854101E+00 1.73854102E+00 3.53332812E+00 ANGLES OF VECTORS WITH RESPECT TO YZ/XZ/XY PLANES OF MCS NUCLEUS YZ ANGLE XZ ANGLE XY ANGLE C 1 2.11616253E+01 2.11616253E+01 5.93007829E+01 C 2 3.52643898E+01 3.52643898E+01 3.52643895E+01 C 3 2.11616251E+01 5.93007829E+01 2.11616255E+01 C 4 5.93007829E+01 2.11616252E+01 2.11616255E+01 H 5 2.94747952E+01 2.94747952E+01 4.59049668E+01 H 6 3.52643898E+01 3.52643897E+01 3.52643896E+01 H 7 2.94747951E+01 4.59049668E+01 2.94747953E+01 H 8 4.59049668E+01 2.94747951E+01 2.94747952E+01 EIGENVALUES OF THE HESSIAN -2.26693452E-01 2.60320032E-01 2.60320036E-01 EIGENVECTORS OF THE HESSIAN -5.77350268E-01 4.73150028E-01 -6.65428974E-01 -5.77350271E-01 -8.12853408E-01 -7.70454561E-02 5.77350268E-01 -3.39703384E-01 -7.42474430E-01 EIGENVALUES OF THE STRESS TENSOR -1.55414404E-01 -8.86266011E-02 -8.86265966E-02 THE TRACE OF THE STRESS TENSOR IS -3.32667602E-01 EIGENVECTORS OF THE STRESS TENSOR -5.77350270E-01 7.48211959E-01 -3.26872345E-01 -5.77350273E-01 -6.57185736E-01 -4.84534385E-01 5.77350264E-01 9.10262202E-02 -8.11406741E-01 COMPONENTS OF THE DIVERGENCE OF THE STRESS TENSOR 2.17205055E-02 2.17205065E-02 -2.17205069E-02 MAGNITUDE OF THE DIVERGENCE OF THE STRESS TENSOR 3.76210205E-02 VALUES Rho(r) 2.0134113198E-01 |GRAD(Rho(r))| 2.6860350926E-13 GRAD(Rho(r))x -1.5509503675E-13 GRAD(Rho(r))y -1.5511047354E-13 GRAD(Rho(r))z 1.5502940289E-13 DEL**2(Rho(r)) 2.9394661539E-01 G(r) 2.0307712786E-01 K(r) 1.2959047401E-01 L(r) -7.3486653848E-02 Vnuc(r) 1.4829458323E+01 V(r) -3.3266760188E-01 SEARCHING BETWEEN ATOMS 1 2 4 STARTING COORDINATES FOR NEWTON-RAPHSON SEARCH -.32591867 .32591867 .32591867 NEW CRITICAL POINT FOUND: NUMBER 13 NUMBER OF NEWTON-RAPHSON ITERATIONS : 4 COORDINATES OF CRITICAL POINT AND DISTANCE FROM MOLECULAR ORIGIN X = -3.99523982E-01 Y = 3.99523994E-01 Z = 3.99523989E-01 R = 6.91995846E-01 VECTORS AND DISTANCES FROM NUCLEI TO CRITICAL POINT NUCLEUS X Y Z Dist C 1 -1.37727998E+00 -5.78232006E-01 -5.78232011E-01 1.60175050E+00 C 2 5.78232018E-01 1.37727999E+00 -5.78232011E-01 1.60175051E+00 C 3 -1.37727998E+00 1.37727999E+00 1.37727999E+00 2.38551892E+00 C 4 5.78232018E-01 -5.78232006E-01 1.37727999E+00 1.60175051E+00 H 5 -2.53758898E+00 -1.73854101E+00 -1.73854101E+00 3.53332811E+00 H 6 1.73854102E+00 2.53758899E+00 -1.73854101E+00 3.53332812E+00 H 7 -2.53758898E+00 2.53758899E+00 2.53758899E+00 4.39523306E+00 H 8 1.73854102E+00 -1.73854101E+00 2.53758899E+00 3.53332812E+00 ANGLES OF VECTORS WITH RESPECT TO YZ/XZ/XY PLANES OF MCS NUCLEUS YZ ANGLE XZ ANGLE XY ANGLE C 1 5.93007831E+01 2.11616251E+01 2.11616253E+01 C 2 2.11616253E+01 5.93007831E+01 2.11616251E+01 C 3 3.52643895E+01 3.52643898E+01 3.52643897E+01 C 4 2.11616254E+01 2.11616250E+01 5.93007831E+01 H 5 4.59049669E+01 2.94747951E+01 2.94747952E+01 H 6 2.94747952E+01 4.59049669E+01 2.94747950E+01 H 7 3.52643896E+01 3.52643898E+01 3.52643897E+01 H 8 2.94747952E+01 2.94747950E+01 4.59049669E+01 EIGENVALUES OF THE HESSIAN -2.26693460E-01 2.60320032E-01 2.60320036E-01 EIGENVECTORS OF THE HESSIAN 5.77350270E-01 4.07187882E-01 -7.07717948E-01 -5.77350268E-01 8.16495664E-01 -1.22392403E-03 -5.77350270E-01 -4.09307780E-01 -7.06494025E-01 EIGENVALUES OF THE STRESS TENSOR -1.55414405E-01 -8.86266000E-02 -8.86265980E-02 THE TRACE OF THE STRESS TENSOR IS -3.32667603E-01 EIGENVECTORS OF THE STRESS TENSOR 5.77350271E-01 -2.70377322E-01 7.70430249E-01 -5.77350275E-01 -8.02400824E-01 1.51061504E-01 -5.77350261E-01 5.32023516E-01 6.19368755E-01 COMPONENTS OF THE DIVERGENCE OF THE STRESS TENSOR -2.17205081E-02 2.17205054E-02 2.17205071E-02 MAGNITUDE OF THE DIVERGENCE OF THE STRESS TENSOR 3.76210215E-02 VALUES Rho(r) 2.0134113359E-01 |GRAD(Rho(r))| 2.6855271422E-13 GRAD(Rho(r))x 1.5501853197E-13 GRAD(Rho(r))y -1.5513243318E-13 GRAD(Rho(r))z -1.5499594588E-13 DEL**2(Rho(r)) 2.9394660819E-01 G(r) 2.0307712746E-01 K(r) 1.2959047542E-01 L(r) -7.3486652047E-02 Vnuc(r) 1.4829458313E+01 V(r) -3.3266760288E-01 SEARCHING BETWEEN ATOMS 2 3 4 STARTING COORDINATES FOR NEWTON-RAPHSON SEARCH -.32591867 -.32591867 -.32591867 NEW CRITICAL POINT FOUND: NUMBER 14 NUMBER OF NEWTON-RAPHSON ITERATIONS : 4 COORDINATES OF CRITICAL POINT AND DISTANCE FROM MOLECULAR ORIGIN X = -3.99523985E-01 Y = -3.99523991E-01 Z = -3.99523988E-01 R = 6.91995846E-01 VECTORS AND DISTANCES FROM NUCLEI TO CRITICAL POINT NUCLEUS X Y Z Dist C 1 -1.37727998E+00 -1.37727999E+00 -1.37727999E+00 2.38551892E+00 C 2 5.78232015E-01 5.78232009E-01 -1.37727999E+00 1.60175051E+00 C 3 -1.37727998E+00 5.78232009E-01 5.78232012E-01 1.60175050E+00 C 4 5.78232015E-01 -1.37727999E+00 5.78232012E-01 1.60175051E+00 H 5 -2.53758898E+00 -2.53758899E+00 -2.53758899E+00 4.39523306E+00 H 6 1.73854102E+00 1.73854101E+00 -2.53758899E+00 3.53332812E+00 H 7 -2.53758898E+00 1.73854101E+00 1.73854101E+00 3.53332811E+00 H 8 1.73854102E+00 -2.53758899E+00 1.73854101E+00 3.53332812E+00 ANGLES OF VECTORS WITH RESPECT TO YZ/XZ/XY PLANES OF MCS NUCLEUS YZ ANGLE XZ ANGLE XY ANGLE C 1 3.52643896E+01 3.52643898E+01 3.52643897E+01 C 2 2.11616253E+01 2.11616251E+01 5.93007831E+01 C 3 5.93007831E+01 2.11616251E+01 2.11616252E+01 C 4 2.11616253E+01 5.93007831E+01 2.11616251E+01 H 5 3.52643896E+01 3.52643897E+01 3.52643897E+01 H 6 2.94747952E+01 2.94747950E+01 4.59049669E+01 H 7 4.59049669E+01 2.94747951E+01 2.94747951E+01 H 8 2.94747951E+01 4.59049669E+01 2.94747951E+01 EIGENVALUES OF THE HESSIAN -2.26693460E-01 2.60320032E-01 2.60320035E-01 EIGENVECTORS OF THE HESSIAN -5.77350271E-01 1.10193778E-01 -8.09026573E-01 -5.77350268E-01 -7.55734456E-01 3.09082676E-01 -5.77350269E-01 6.45540675E-01 4.99943901E-01 EIGENVALUES OF THE STRESS TENSOR -1.55414405E-01 -8.86265994E-02 -8.86265984E-02 THE TRACE OF THE STRESS TENSOR IS -3.32667603E-01 EIGENVECTORS OF THE STRESS TENSOR -5.77350271E-01 3.16474526E-01 7.52668944E-01 -5.77350274E-01 -8.10067686E-01 -1.02259500E-01 -5.77350263E-01 4.93593171E-01 -6.50409452E-01 COMPONENTS OF THE DIVERGENCE OF THE STRESS TENSOR -2.17205078E-02 -2.17205055E-02 -2.17205075E-02 MAGNITUDE OF THE DIVERGENCE OF THE STRESS TENSOR 3.76210216E-02 VALUES Rho(r) 2.0134113378E-01 |GRAD(Rho(r))| 2.6852806823E-13 GRAD(Rho(r))x 1.5499199199E-13 GRAD(Rho(r))y 1.5510294638E-13 GRAD(Rho(r))z 1.5500929607E-13 DEL**2(Rho(r)) 2.9394660700E-01 G(r) 2.0307712721E-01 K(r) 1.2959047546E-01 L(r) -7.3486651749E-02 Vnuc(r) 1.4829458314E+01 V(r) -3.3266760267E-01 SEARCHING BETWEEN ATOMS 1 2 3 4 STARTING COORDINATES FOR NEWTON-RAPHSON SEARCH .00000000 .00000000 .00000000 NEW CRITICAL POINT FOUND: NUMBER 15 NUMBER OF NEWTON-RAPHSON ITERATIONS : 1 COORDINATES OF CRITICAL POINT AND DISTANCE FROM MOLECULAR ORIGIN X = 1.14033776E-08 Y = 2.52500694E-09 Z = -3.50324780E-10 R = 1.16848367E-08 VECTORS AND DISTANCES FROM NUCLEI TO CRITICAL POINT NUCLEUS X Y Z Dist C 1 -9.77755989E-01 -9.77755997E-01 -9.77756000E-01 1.69352306E+00 C 2 9.77756011E-01 9.77756003E-01 -9.77756000E-01 1.69352308E+00 C 3 -9.77755989E-01 9.77756003E-01 9.77756000E-01 1.69352306E+00 C 4 9.77756011E-01 -9.77755997E-01 9.77756000E-01 1.69352307E+00 H 5 -2.13806499E+00 -2.13806500E+00 -2.13806500E+00 3.70323720E+00 H 6 2.13806501E+00 2.13806500E+00 -2.13806500E+00 3.70323722E+00 H 7 -2.13806499E+00 2.13806500E+00 2.13806500E+00 3.70323720E+00 H 8 2.13806501E+00 -2.13806500E+00 2.13806500E+00 3.70323721E+00 ANGLES OF VECTORS WITH RESPECT TO YZ/XZ/XY PLANES OF MCS NUCLEUS YZ ANGLE XZ ANGLE XY ANGLE C 1 3.52643894E+01 3.52643898E+01 3.52643899E+01 C 2 3.52643900E+01 3.52643896E+01 3.52643895E+01 C 3 3.52643893E+01 3.52643899E+01 3.52643898E+01 C 4 3.52643900E+01 3.52643895E+01 3.52643896E+01 H 5 3.52643896E+01 3.52643897E+01 3.52643898E+01 H 6 3.52643898E+01 3.52643896E+01 3.52643896E+01 H 7 3.52643895E+01 3.52643898E+01 3.52643897E+01 H 8 3.52643898E+01 3.52643896E+01 3.52643896E+01 EIGENVALUES OF THE HESSIAN 1.94258966E-01 1.94258970E-01 1.94258975E-01 EIGENVECTORS OF THE HESSIAN 1.70628794E-01 9.61339622E-01 -2.16129466E-01 9.02543347E-01 -2.40494698E-01 -3.57180357E-01 -3.95349620E-01 -1.34120958E-01 -9.08686000E-01 EIGENVALUES OF THE STRESS TENSOR -1.14099129E-01 -1.14099128E-01 -1.14099126E-01 THE TRACE OF THE STRESS TENSOR IS -3.42297383E-01 EIGENVECTORS OF THE STRESS TENSOR 5.29463140E-02 9.96149003E-01 -6.98845555E-02 8.50159241E-01 -8.16779227E-02 -5.20151884E-01 -5.23856806E-01 -3.18728757E-02 -8.51209825E-01 COMPONENTS OF THE DIVERGENCE OF THE STRESS TENSOR -9.32359401E-10 4.22737797E-10 -1.79569681E-10 MAGNITUDE OF THE DIVERGENCE OF THE STRESS TENSOR 1.03934911E-09 VALUES Rho(r) 1.8327523796E-01 |GRAD(Rho(r))| 6.7051710449E-17 GRAD(Rho(r))x 3.8461698816E-17 GRAD(Rho(r))y 3.6242347086E-17 GRAD(Rho(r))z 4.1268897199E-17 DEL**2(Rho(r)) 5.8277691116E-01 G(r) 2.4399580555E-01 K(r) 9.8301577755E-02 L(r) -1.4569422779E-01 Vnuc(r) 1.5251776477E+01 V(r) -3.4229738330E-01 CRITICAL POINTS: 1 9.71208335E-10 1.98184327E-09 1.15576886E+00 C 1 C 2 (3,-1) 2 1.15576886E+00 -4.37939995E-09 -2.58361706E-09 C 1 C 3 (3,-1) 3 -8.22575236E-10 1.15576886E+00 5.95489112E-09 C 1 C 4 (3,-1) 4 -1.85257725E-09 -1.15576886E+00 -5.09071814E-09 C 2 C 3 (3,-1) 5 -1.15576886E+00 3.81249785E-10 9.93078622E-10 C 2 C 4 (3,-1) 6 1.35374821E-09 -4.33080525E-09 -1.15576886E+00 C 3 C 4 (3,-1) 7 1.72948569E+00 1.72948569E+00 1.72948568E+00 C 1 H 5 (3,-1) 8 -1.72948569E+00 -1.72948569E+00 1.72948569E+00 C 2 H 6 (3,-1) 9 1.72948568E+00 -1.72948568E+00 -1.72948568E+00 C 3 H 7 (3,-1) 10 -1.72948568E+00 1.72948568E+00 -1.72948569E+00 C 4 H 8 (3,-1) 11 3.99523990E-01 -3.99523987E-01 3.99523978E-01 (3, 1) 12 3.99523989E-01 3.99523987E-01 -3.99523978E-01 (3, 1) 13 -3.99523982E-01 3.99523994E-01 3.99523989E-01 (3, 1) 14 -3.99523985E-01 -3.99523991E-01 -3.99523988E-01 (3, 1) 15 1.14033776E-08 2.52500694E-09 -3.50324780E-10 (3, 3)