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hco2.bub
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TITLE; HCO2 (3,1) critical points around c1
BUBBLE: VERSION 1.2
WELCOME TO BUBBLE !!
C 1 .00000000 .00000000 .57942804
O 2 .00000000 2.11695431 -.38686460
O 3 .00000000 -2.11695431 -.38686460
H 4 .00000000 .00000000 2.71326541
ATOM NUMBER OF SEARCHED ATOM: 1
THE COORDINATES OF THE SEARCHED ATOM ARE:
.000000 .000000 .579428
THE NUMBER OF CRITICAL POINTS TO BE FOUND: 2
THE SIGNATURE OF THE CRITICAL POINTS: + 1
THE SEARCHING RANGE IS: .900000 TO 1.200000 a.u. FROM ATOM # 1
*********************************************************************
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COORDINATES OF CRITICAL POINT
X = -1.06860181E+00
Y = -5.86877428E-14
Z = 7.38200733E-01
R = 1.29878795E+00
EIGENVALUES OF THE HESSIAN (-DEL-SQUARED RHO)
3.19940100E-01 -5.58957206E+00 6.12034024E-01
VALUES
RHO 1.1198557063E-01
GRAD 1.7041848876E-01
DEL2 1.1074040515E-01
G(X) 1.4432790712E-01
K(X) 1.1664280583E-01
L(X) -2.7685101286E-02
VECTORS FROM NUCLEI TO CRITICAL POINT
LENGTHS AND ANGLES MADE WITH PROJECTIONS ONTO YZ/XZ/XY PLANES OF MCS
NUCLEUS LENGTH YZ ANGLE XZ ANGLE XY ANGLE
C 1 1.08033263E+00 8.15488292E+01 0.00000000E+00 8.45117084E+00
O 2 2.62472425E+00 2.40246209E+01 5.37595848E+01 2.53813674E+01
O 3 2.62472425E+00 2.40246209E+01 5.37595848E+01 2.53813674E+01
H 4 2.24561579E+00 2.84154485E+01 0.00000000E+00 6.15845515E+01
DISTANCE FROM THE SEARCHED NUCLEUS:
1.0803326295063
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*********************************************************************
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COORDINATES OF CRITICAL POINT
X = -1.78015729E-13
Y = 5.87032475E-14
Z = -4.08082233E-01
R = 4.08082233E-01
EIGENVALUES OF THE HESSIAN (-DEL-SQUARED RHO)
3.34368971E+00 8.47928934E-01 -1.50676813E+01
VALUES
RHO 1.8238406870E-01
GRAD 2.3864901494E-01
DEL2 2.6388571469E-01
G(X) 2.8500403090E-01
K(X) 2.1903260223E-01
L(X) -6.5971428672E-02
VECTORS FROM NUCLEI TO CRITICAL POINT
LENGTHS AND ANGLES MADE WITH PROJECTIONS ONTO YZ/XZ/XY PLANES OF MCS
NUCLEUS LENGTH YZ ANGLE XZ ANGLE XY ANGLE
C 1 9.87510273E-01 0.00000000E+00 0.00000000E+00 9.00000000E+01
O 2 2.11706064E+00 0.00000000E+00 8.94257599E+01 5.74240118E-01
O 3 2.11706064E+00 0.00000000E+00 8.94257599E+01 5.74240118E-01
H 4 3.12134764E+00 0.00000000E+00 0.00000000E+00 9.00000000E+01
DISTANCE FROM THE SEARCHED NUCLEUS:
.9875102725561887
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ALL REQUESTED CRITICAL POINTS HAVE BEEN FOUND
CRITICAL POINTS
-1.06860181E+00 -5.86877428E-14 7.38200733E-01
-1.78015729E-13 5.87032475E-14 -4.08082233E-01