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c4h4_c1.int
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PROAIMV - Version 94 - Revision B
Tetrahedrane 6-31G* at 6-31G* geometry 1/11/91 JRC
-V/T FOR THIS WAVEFUNCTION = 2.00054039000
MOLECULAR SCF ENERGY (AU) = -153.59788273280
C4H4_C1 6-31G*
PROAIM SURFACE ALGORITHM USED
Critical Points in Atomic Surface:
1 Bond 9.71207959E-10 1.98184301E-09 1.15576886E+00
2 Bond 1.15576886E+00 -4.37939987E-09 -2.58361695E-09
3 Bond -8.22575222E-10 1.15576886E+00 5.95489085E-09
4 Bond 1.72948569E+00 1.72948569E+00 1.72948568E+00
5 Ring 3.99523990E-01 -3.99523987E-01 3.99523978E-01
Connected to bonds 1 2 and cages 8 0
6 Ring -3.99523982E-01 3.99523994E-01 3.99523989E-01
Connected to bonds 1 3 and cages 8 0
7 Ring 3.99523989E-01 3.99523987E-01 -3.99523978E-01
Connected to bonds 2 3 and cages 8 0
8 Cage 1.14033776E-08 2.52500697E-09 -3.50325120E-10
Optional Parameters Read From Input
INTEGRATION IS OVER ATOM C 1
DYNAMIC CUTOFFS USED THROUGHOUT
CUTOFF VALUE USED IS 1.00E-09
PRE-INTEGRATION PRIMITIVE CUTOFF ALGORITHM USED
TOTAL NUMBER OF PRIMITIVES = 128
NUMBER OF PRIMITIVES USED OUTSIDE BETA SPHERE= 106
NUMBER OF PRIMITIVES USED INSIDE BETA SPHERE= 110
69 OF THE 1484 PRIM COEFFS ZEROED OUTSIDE BETA SPHERE
65 OF THE 1540 PRIM COEFFS ZEROED INSIDE BETA SPHERE
RADIUS OF BETA SPHERE: 1.3020 WITH 96 POINTS PER RAY
Default number of theta and phi planes used for Beta Sphere
36 PHI AND 24 THETA PLANES IN BETA SPHERE
64 PHI AND 48 THETA PLANES OUTSIDE BETA SPHERE
Integrate Out to 9.00E+00 For Rays Intersecting Surface at Infinity
VOL1 RHO CONTOUR THRESHOLD= .0010
VOL2 RHO CONTOUR THRESHOLD= .0020
Doing Beta Sphere Integration ...
Beta Sphere Integration is done ...
Doing Proaim Surface Routine ...
80 Initial GradRho Trajectories Per Interatomic Surface
140 Points per GradRho Surface Trajectory
Max. Dist. Between Ends of Adjacent GradRho Surface Trajectories = 6.00E-01
Maximum Length of GradRho Surface Trajectories = 8.00E+00
INSERTION LIMIT USED = 6
INSERTION LIMIT REACHED 0 TIMES FOR SURFACE 1
INSERTION LIMIT REACHED 0 TIMES FOR SURFACE 2
INSERTION LIMIT REACHED 0 TIMES FOR SURFACE 3
INSERTION LIMIT REACHED 0 TIMES FOR SURFACE 4
FOR SURFACE # 1 NUMBER OF INSERTED PATHS = 14
FOR SURFACE # 2 NUMBER OF INSERTED PATHS = 14
FOR SURFACE # 3 NUMBER OF INSERTED PATHS = 14
FOR SURFACE # 4 NUMBER OF INSERTED PATHS = 28
TOTAL NUMBER OF INSERTED PATHS= 70
Surface is done ...
Doing Integration Outside of Beta Sphere ...
Default number of radial points used
Integration Outside of Beta Sphere is Done ...
RESULTS OF THE INTEGRATION
N 6.11108412221892E+00 NET CHARGE -1.11084122218922E-01
G 3.78160188718405E+01
K 3.78158623376922E+01 E(ATOM) -3.78362976515409E+01
L -1.56534148301625E-04
I 9.03095094304946E-01
R(-1) 1.50065689897690E+01
R1 6.37475328898706E+00
R2 1.00378801693857E+01
R4 4.50073300634612E+01
GR(-1) -2.70928520052636E+01
GR0 -1.33448122132165E+01
GR1 -1.65768565606008E+01
GR2 -3.32278635911004E+01
VNEO -9.00394139386142E+01 VNEO(COR) -9.00637355664811E+01
VNET -1.35392803658882E+02 VNET(COR) -1.35429376235739E+02
VEET 3.61772125958410E+01 VEET(COR) 3.61869848573821E+01
EHF -6.13997287253483E+01
VREP(COR) 5.97504159311895E+01
V(ATOM) -7.56789603045493E+01
EL DX -2.47337046428131E-01
EL DY -2.47337420713044E-01
EL DZ -2.47613245809675E-01
EL DIPOLE MAG 4.28560070143236E-01
ATOMIC QUADRUPOLE MOMENT TENSOR
QXX -9.12615634091211E-04
QXY 1.45633977734674E+00
QXZ 1.45566905373271E+00
QYY -9.00513465414082E-04
QYZ 1.45565825761354E+00
QZZ 1.81312909950510E-03
EIGENVALUES OF QUADRUPOLE MOMENT TENSOR:
-1.45724637675143E+00 -1.45453189492322E+00 2.91177827167465E+00
EIGENVECTORS OF QUADRUPOLE MOMENT TENSOR:
7.08565661342563E-01 4.05839234966456E-01 -5.77260096427961E-01
-7.05638821508867E-01 4.10906846128648E-01 -5.77260268322865E-01
-2.92525994644956E-03 -8.16363937938496E-01 -5.77530400661122E-01
FAXA -2.41102225269602E-01
FAYA -2.41102108551302E-01
FAZA -2.40956092064468E-01
FBXA 5.95268152182322E+00
FBYA 5.95267893037265E+00
FBZA 5.95312136949179E+00
RHO*L 1.02703833557756E+03
VOL1 8.82283371437294E+01
VOL2 7.43017893039234E+01
N(VOL1) 6.09071224030623E+00
N(VOL2) 6.07077524865730E+00
MAXIMUM DISTANCE REACHED FROM NUCLEUS = 8.9973251175E+00
The Atomic Overlap Matrix
Restricted Closed-Shell Wavefunction
.249998
-.125064 .062570
.392274 -.196246 .615544
-.134042 .067059 -.210335 .071876
-.000041 .000616 -.001930 .000660 .247694
-.000008 -.000240 -.000163 .000200 .025206 .086665
-.000059 .000399 -.000923 .000431 .194679 .035647 .357463
-.000028 .000039 -.000575 -.000093 .090276 .016538 .127710 .141288
-.000225 -.000072 .000226 -.000077 -.014240 .020553 .158798 .073640
.156451
-.000200 .000190 .000234 -.000364 -.057333 -.089001 .040751 .054753
.084393 .193023
-.000282 -.000302 .000351 .000080 -.080735 .075560 .064718 .005305
.118880 .002194 .194534
-.000002 .000314 .000203 .000294 -.000465 -.039194 .053820 -.104161
.000684 .000013 .000017 .191496
.000000 -.000184 .000076 .000394 -.000005 .101592 .024157 -.080449
.000002 -.150276 .106286 .068697 .243461
.000000 .000381 .000171 .000145 .000002 -.082579 .051831 -.088721
-.000001 .055516 -.040472 .184066 .000001 .243465
ALPHA ELECTRONS (NA) 3.05552773567635E+00
BETA ELECTRONS (NB) 3.05552773567635E+00
TOTAL ELECTRONS (N) 6.11105547135269E+00
ALPHA FERMI CORRELATION (FOOA) -2.02458712040038E+00
BETA FERMI CORRELATION (FOOB) -2.02458712040038E+00
ALPHA LOCALIZATION (ALOC) 6.62598181244209E-01
BETA LOCALIZATION (BLOC) 6.62598181244209E-01
ALPHA FLUCTUATION (FLA) 1.03094061527596E+00
BETA FLUCTUATION (FLB) 1.03094061527596E+00
NORMAL TERMINATION OF PROAIMV