IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
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ini
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gwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCgvuihbhbyguyvafbiywhnif3hWQCHJFN
VLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
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ini
uyvftfvuvgvuihbhbyguyvafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIV
gwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
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guyvafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJ
VGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBdxrs6rtuini
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ini
uyvftfvuvgvuihbhbyguyvafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIV
gwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
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IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBdxrs6rtuini
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ini
uyvftfvuvgvuihbhbyguyvafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIV
gwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvv
FVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBvcadvsdvav
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K CVHCVVGJWQCHJFNVLKFNHWQCHJFNVLKFNHIOA Vvadvadd
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uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvv
FVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
IBHFLUBvcadvsdvav
W WH
K CVHCVVGJWQCHJFNVLKFNHWQCHJFNVLKFNHIOA VFVJVGUH
FQIBHFLUBafbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIgvuihbhbyguyva
fbiywhnif3hWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHF
QIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgWQCHJFNVLKFNHIOA VJVISBFJBUWCBVIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQ
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uyvftfvuvgvuihbhbyguyvafbiywhnif3h3omfvhgv8gh4uiguhnigbighheijghuignv4yghinrmrgj
iutnhvvibughegmehgdv
- RAM 128 GBsbsgwrgbughegmehgdvddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgvuihbhbyguyvafbiywhnif3h3omfvhgv8gh4uiguhnigbighheijghuignv4yghinrmrgj
iutnhvvibughegmehgdv
- RAM 128 GBsbsgwrgbughegmehgdv
rotate=rotate(3)advadvadv
Spek minimum untuk UTSjsabbidgqidqjdkqcgvidgbkJCDBHVHFGKAGCA JFCJQF VCJACJKagfci
hvaore i9 18 GHz
- RAM 128 GBsbsgwrg.exe: EC3C91CC560EEB4BAB112FDD69099C48
[Foto0265.jpg]
rotate=rotate(3)CNadvcadvsdvav W WH
K CVHCVVGJWQCHJFNVLKFNHIOA VJVISBFJBUWCB
VIadvHAG IVW GIVgwrgwrgwrgsfbvvFVJVGUHFQIBHFLUBHVIRAFBAHR
[Foto0266advadvavadvaddv.jpg]acscb kshguy ysdtvginhohovtdxrs6rtuini
uyvftfvuvgvuihbhbyguyvafbiywhnif3h3omfvhgv8gh4uiguhnigbighheijghuignv4yghinrmrgj
iutnhvvibughegmehgdv
rotate=rotate(3)advadvadv
Spek minimum untuk UTSjsabbidgqidqjdkqcgvidgbkJCDBHVHFGKAGCA JFCJQF VCJACJKagfci
hvaore i9 18 GHz
- RAM 128 GBsbsgwrg
- Nvidia TITAN 3 biji (SLI)
- Seagate / WDC 8 TB
- SSD 256 GB
- Keyboard virtual with A2DP
- Power Supply 1000w dengadvan logo SNIdv
- Mouse wireless tanpa kabel
- Motherboard Military Class (Kelas 6 SD ato 9 SMP juga boleh)
Entering Link 1 = C:\G03W\l1.exe PID=
6636.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
--------------------------------------------------------------Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
--------------------------------------------------------------Cite this work as:
Gaussian 03, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Wallingford CT, 2004.
******************************************
Gaussian 03: IA32W-G03RevC.01 3-Apr-2004
11-May-2013
******************************************
%chk=D:\acetat.chk
Default route: MaxDisk=2000MB
----------------------------# mp2/6-31g geom=connectivity
----------------------------1/38=1,57=2/1;
2/17=6,18=5,40=1/2;
3/5=1,6=6,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,38=5/2;
8/10=2,27=262144000/1;
9/16=-3,27=262144000/6;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
------------------Title Card Required
------------------Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
-0.06184
C
-0.06184
O
-1.11784
O
1.11616
H
0.96616
H
-0.57584
H
-0.57584
H
0.94116
-1.43163 0.
0.08838 0.
0.69838 0.
0.76838 0.
-1.79563 0.
-1.79563 0.89
-1.79563 -0.89
1.71238 0.
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-0.061844 -1.431625
0.000000
2
6
0
-0.061844
0.088375
0.000000
3
8
0
-1.117844
0.698375
0.000000
4
8
0
1.116156
0.768375
0.000000
5
1
0
0.966156 -1.795625
0.000000
6
1
0
-0.575844 -1.795625
0.890000
7
1
0
-0.575844 -1.795625 -0.890000
8
1
0
0.941156
1.712375
0.000000
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 C
0.000000
2 C
1.520000 0.000000
3 O
2.377401 1.219523 0.000000
4 O
2.495533 1.360178 2.235096 0.000000
5 H
1.090541 2.146215 3.250091 2.568384 0.000000
6 H
1.090317 2.146102 2.702943 3.198290 1.780411
7 H
1.090317 2.146102 2.702943 3.198290 1.780411
8 H
3.300113 1.908765 2.295142 0.960084 3.508089
6
7
8
6 H
0.000000
7 H
1.780000 0.000000
8 H
3.924214 3.924214 0.000000
Stoichiometry
C2H4O2
Framework group CS[SG(C2H2O2),X(H2)]
Deg. of freedom
12
Full point group
CS
NOp 2
Largest Abelian subgroup
CS
NOp 2
Largest concise Abelian subgroup CS
NOp 2
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-0.871485 -1.137492
0.000000
2
6
0
0.000000
0.107865
0.000000
3
8
0
-0.515454
1.213099
0.000000
4
8
0
1.355026 -0.010403
0.000000
5
1
0
-0.237929 -2.025121
0.000000
6
1
0
-1.501310 -1.141022
0.890000
7
1
0
-1.501310 -1.141022 -0.890000
8
1
0
1.752885
0.863364
0.000000
---------------------------------------------------------------------
Virtual
(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
(A') (A") (A') (A') (A') (A') (A") (A') (A') (A")
(A') (A') (A") (A') (A') (A') (A') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -20.62346 -20.56584 -11.41694 -11.25819 -1.48664
Alpha occ. eigenvalues -- -1.37465 -1.03272 -0.83700 -0.69832 -0.68483
Alpha occ. eigenvalues -- -0.65446 -0.58138 -0.57268 -0.56741 -0.47356
Alpha occ. eigenvalues -- -0.45178
Alpha virt. eigenvalues -0.15730 0.21427 0.25443 0.29046 0.31888
Alpha virt. eigenvalues -0.37350 0.46523 0.50521 0.73376 0.77519
Alpha virt. eigenvalues -0.81867 0.83596 0.84347 0.94957 1.00681
Alpha virt. eigenvalues -1.10983 1.15481 1.18202 1.21997 1.23065
Alpha virt. eigenvalues -1.25205 1.29514 1.33218 1.41330 1.47825
Alpha virt. eigenvalues -1.55529 2.03110 2.12250
Condensed to atoms (all electrons):
1
2
3
4
5
6
1 C
5.334814 0.244991 -0.105773 -0.087694 0.358712 0.381388
2 C
0.244991 4.503263 0.499416 0.154492 -0.034487 -0.033224
3 O -0.105773 0.499416 8.271004 -0.119133 0.003592 0.000264
4 O -0.087694 0.154492 -0.119133 8.507294 0.004418 0.001649
5 H
0.358712 -0.034487 0.003592 0.004418 0.514106 -0.022071
6 H
0.381388 -0.033224 0.000264 0.001649 -0.022071 0.473545
7 H
0.381388 -0.033224 0.000264 0.001649 -0.022071 -0.017516
8 H
0.005988 -0.018089 0.005253 0.255245 -0.000250 -0.000152
7
8
1 C
0.381388 0.005988
2 C -0.033224 -0.018089
3 O
0.000264 0.005253
4 O
0.001649 0.255245
5 H -0.022071 -0.000250
6 H -0.017516 -0.000152
7 H
0.473545 -0.000152
8 H -0.000152 0.312682
Mulliken atomic charges:
1
1 C -0.513813
2 C
0.716863
3 O -0.554887
4 O -0.717921
5 H
0.198050
6 H
0.216117
7 H
0.216117
8 H
0.439474
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C
0.116471
2 C
0.716863
3 O -0.554887
4 O -0.278446
5 H
0.000000
6 H
0.000000
7 H
0.000000
8 H
0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 259.3362
Charge=
0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=
0.4347
Y=
-1.7088
Z=
0.0000 Tot=
1.7632
Quadrupole moment (field-independent basis, Debye-Ang):
7 Scr=
1/14=-1,18=50/3(1);
99//99;
2/9=110/2;
3/5=2,11=1,12=1,16=1,25=1,30=1/1;
4/5=5,7=1,11=1,16=3,20=7,22=1,24=3,35=1/1,2;
7//16;
1/14=-1,18=50/3(-4);
2/9=110/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
------------------Title Card Required
------------------Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
0.00006 -0.675
0.
C
0.00006 0.675
0.
H
0.92406 -1.251
0.
H
-0.92494 -1.25
0.
H
-0.92494 1.251
0.
H
0.92506 1.25
0.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
---------------------------!
Initial Parameters
!
! (Angstroms and Degrees) !
-------------------------------------------------! Name Definition
Value
Derivative Info.
!
------------------------------------------------------------------------------! R1
R(1,2)
1.35
estimate D2E/DX2
R(1,3)
1.0888
estimate D2E/DX2
R(1,4)
1.0892
estimate D2E/DX2
R(2,5)
1.0897
estimate D2E/DX2
R(2,6)
1.0892
estimate D2E/DX2
A(2,1,3)
121.9384
estimate D2E/DX2
A(2,1,4)
121.866
estimate D2E/DX2
A(3,1,4)
116.1956
estimate D2E/DX2
A(1,2,5)
121.9106
estimate D2E/DX2
A(1,2,6)
121.866
estimate D2E/DX2
A(5,2,6)
116.2234
estimate D2E/DX2
D(3,1,2,5)
180.0
estimate D2E/DX2
D(3,1,2,6)
0.0
estimate D2E/DX2
!
! R2
!
! R3
!
! R4
!
! R5
!
! A1
!
! A2
!
! A3
!
! A4
!
! A5
!
! A6
!
! D1
!
! D2
!
! D3
D(4,1,2,5)
0.0
estimate D2E/DX2
!
------------------------------------------------------------------------------Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 24 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
0.000063 -0.675000
0.000000
2
6
0
0.000063
0.675000
0.000000
3
1
0
0.924063 -1.251000
0.000000
4
1
0
-0.924938 -1.250000
0.000000
5
1
0
-0.924938
1.251000
0.000000
6
1
0
0.925063
1.250000
0.000000
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 C
0.000000
2 C
1.350000 0.000000
3 H
1.088831 2.136177 0.000000
4 H
1.089151 2.135708 1.849000 0.000000
5 H
2.136610 1.089679 3.111078 2.501000 0.000000
6 H
2.135708 1.089151 2.501000 3.110064 1.850000
6
6 H
0.000000
Stoichiometry
C2H4
Framework group CS[SG(C2H4)]
Deg. of freedom
9
Full point group
CS
NOp 2
Largest Abelian subgroup
CS
NOp 2
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
0.000062
0.675000
0.000000
2
6
0
0.000063 -0.675000
0.000000
3
1
0
0.924063
1.251000
0.000000
4
1
0
-0.924938
1.250000
0.000000
5
1
0
-0.924938 -1.251000
0.000000
6
1
0
0.925063 -1.250000
0.000000
--------------------------------------------------------------------Rotational constants (GHZ):
146.5963964
29.3161170
24.4305366
Standard basis: VSTO-3G (5D, 7F)
There are
10 symmetry adapted basis functions of A' symmetry.
There are
2 symmetry adapted basis functions of A" symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
12 basis functions,
36 primitive gaussians,
12 cartesian basis functio
ns
6 alpha electrons
6 beta electrons
nuclear repulsion energy
19.3445882701 Hartrees.
NAtoms=
6 NActive=
6 NUniq=
6 SFac= 1.00D+00 NAtFMM= 60 Big=F
Simple Huckel Guess.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A")
Virtual (A") (A') (A') (A') (A') (A')
The electronic state of the initial guess is 1-A'.
RHF-PM3 calculation of energy and first derivatives.
MO and density RWFs will be updated without deorthogonalization.
Closed-shell calculation:
6 occupied levels.
NNHCO=
0.
References:
H: (PM3): J. J. P. STEWART, J. COMP. CHEM.
10, 209 (1989).
C: (PM3): J. J. P. STEWART, J. COMP. CHEM.
10, 209 (1989).
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 0.645D+00 DiagD=T ESCF=
1.973278 Diff=-0.236D+01 RMSDP= 0.408D+
00.
It= 2 PL= 0.439D-01 DiagD=T ESCF=
0.848519 Diff=-0.112D+01 RMSDP= 0.833D02.
It= 3 PL= 0.124D-01 DiagD=F ESCF=
0.762300 Diff=-0.862D-01 RMSDP= 0.374D02.
It= 4 PL= 0.129D-02 DiagD=F ESCF=
0.749438 Diff=-0.129D-01 RMSDP= 0.366D03.
It= 5 PL= 0.658D-03 DiagD=F ESCF=
0.753211 Diff= 0.377D-02 RMSDP= 0.169D03.
3-point extrapolation.
It= 6 PL= 0.333D-03 DiagD=F ESCF=
0.753181 Diff=-0.294D-04 RMSDP= 0.158D03.
It= 7 PL= 0.511D-02 DiagD=F ESCF=
0.750708 Diff=-0.247D-02 RMSDP= 0.130D02.
It= 8 PL= 0.259D-02 DiagD=F ESCF=
0.753683 Diff= 0.298D-02 RMSDP= 0.616D03.
It= 9 PL= 0.128D-02 DiagD=F ESCF=
0.753292 Diff=-0.391D-03 RMSDP= 0.584D03.
It= 10 PL= 0.321D-04 DiagD=F ESCF=
0.753056 Diff=-0.236D-03 RMSDP= 0.884D05.
It= 11 PL= 0.858D-05 DiagD=F ESCF=
0.753173 Diff= 0.116D-03 RMSDP= 0.221D05.
It= 12 PL= 0.305D-05 DiagD=F ESCF=
0.753173 Diff=-0.484D-08 RMSDP= 0.130D05.
It= 13 PL= 0.578D-06 DiagD=F ESCF=
0.753173 Diff=-0.121D-08 RMSDP= 0.117D06.
It= 14 PL= 0.249D-06 DiagD=F ESCF=
0.753173 Diff= 0.430D-09 RMSDP= 0.511D07.
Energy=
0.027679125119 NIter= 15.
Dipole moment=
-0.000071
-0.000095
0.000000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A")
Virtual (A") (A') (A') (A') (A') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -1.19965 -0.76991 -0.59226 -0.55203 -0.44383
Alpha occ. eigenvalues -- -0.38402
Alpha virt. eigenvalues -0.04050 0.13212 0.14616 0.15243 0.20129
Alpha virt. eigenvalues -0.20825
A2
A3
A4
A5
A6
D1
D2
D3
6 H
0.231D0.149D0.106D0.416D0.340D-
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.001180236 RMS
0.000611807
Search for a local minimum.
Step number 3 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
2 1 -0.5150029E-04 0.6170906E-04 0.8345662
Update second derivatives using D2CorL and points 2 3
Trust test= 1.16D+00 RLast= 2.60D-02 DXMaxT set to 3.00D-01
RFO step: Lambda= 1.02493130D-05.
Quartic linear search produced a step of 0.21718.
Iteration 1 RMS(Cart)= 0.00806507 RMS(Int)= 0.00003155
Iteration 2 RMS(Cart)= 0.00003177 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.49847 0.00070 0.00331 -0.00429 -0.00097 2.49750
R2
2.05094 0.00038 0.00034 0.00137 0.00172 2.05266
R3
2.05096 0.00037 0.00033 0.00134 0.00167 2.05264
R4
2.05089 0.00040 0.00033 0.00143 0.00176 2.05265
R5
2.05093 0.00038 0.00034 0.00138 0.00172 2.05265
A1
2.14212 0.00058 0.00127 0.00607 0.00734 2.14947
A2
2.14193 0.00060 0.00133 0.00631 0.00764 2.14957
A3
1.99914 -0.00117 -0.00260 -0.01238 -0.01499 1.98415
A4
2.14198 0.00059 0.00130 0.00622 0.00752 2.14950
A5
2.14197 0.00059 0.00132 0.00625 0.00757 2.14955
A6
1.99923 -0.00118 -0.00262 -0.01247 -0.01509 1.98414
D1
3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item
Value
Threshold Converged?
Maximum Force
0.001180
0.000450
NO
0.265D-
RMS
Force
0.000612
0.000300
NO
Maximum Displacement
0.013529
0.001800
NO
RMS
Displacement
0.008069
0.001200
NO
Predicted change in Energy=-2.717409D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-0.000320 -0.660811
0.000000
2
6
0
0.000098
0.660806
0.000000
3
1
0
0.908865 -1.255163
0.000000
4
1
0
-0.909810 -1.254678
0.000000
5
1
0
-0.909065
1.255191
0.000000
6
1
0
0.909608
1.254654
0.000000
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 C
0.000000
2 C
1.321618 0.000000
3 H
1.086219 2.120565 0.000000
4 H
1.086209 2.120616 1.818676 0.000000
5 H
2.120585 1.086218 3.099475 2.509869 0.000000
6 H
2.120608 1.086216 2.509817 3.099521 1.818673
6
6 H
0.000000
Stoichiometry
C2H4
Framework group CS[SG(C2H4)]
Deg. of freedom
9
Full point group
CS
NOp 2
Largest Abelian subgroup
CS
NOp 2
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
0.000003 -0.660810
0.000000
2
6
0
0.000003
0.660808
0.000000
3
1
0
-0.909370 -1.254874
0.000000
4
1
0
0.909305 -1.254963
0.000000
5
1
0
0.909353
1.254905
0.000000
6
1
0
-0.909320
1.254943
0.000000
--------------------------------------------------------------------Rotational constants (GHZ):
151.6080302
30.0308843
25.0657918
Standard basis: VSTO-3G (5D, 7F)
There are
10 symmetry adapted basis functions of A' symmetry.
There are
2 symmetry adapted basis functions of A" symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
12 basis functions,
36 primitive gaussians,
12 cartesian basis functio
ns
6 alpha electrons
6 beta electrons
nuclear repulsion energy
19.5389731565 Hartrees.
NAtoms=
6 NActive=
6 NUniq=
6 SFac= 1.00D+00 NAtFMM= 60 Big=F
Initial guess read from the read-write file:
Initial guess orbital symmetries:
0.408D+
0.135D+
0.129D+
0.217D0.269D0.314D0.169D0.207D0.120D0.133D0.930D0.129D0.297D-
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.000361891 RMS
0.000129889
Search for a local minimum.
Step number 4 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
0.840D-
Value
Derivative Info.
!
------------------------------------------------------------------------------! R1
R(1,2)
1.3216
-DE/DX =
0.0004
R(1,3)
1.0862
-DE/DX =
0.0
R(1,4)
1.0862
-DE/DX =
0.0
R(2,5)
1.0862
-DE/DX =
0.0
R(2,6)
1.0862
-DE/DX =
0.0
A(2,1,3)
123.1553
-DE/DX =
-0.0001
A(2,1,4)
123.1613
-DE/DX =
-0.0001
A(3,1,4)
113.6834
-DE/DX =
0.0002
A(1,2,5)
123.1574
-DE/DX =
-0.0001
A(1,2,6)
123.1599
-DE/DX =
-0.0001
!
! R2
!
! R3
!
! R4
!
! R5
!
! A1
!
! A2
!
! A3
!
! A4
!
! A5
!
! A6
A(5,2,6)
113.6827
-DE/DX =
0.0002
D(3,1,2,5)
180.0
-DE/DX =
0.0
D(3,1,2,6)
0.0
-DE/DX =
0.0
D(4,1,2,5)
0.0
-DE/DX =
0.0
!
! D1
!
! D2
!
! D3
!
------------------------------------------------------------------------------GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-0.000320 -0.660811
0.000000
2
6
0
0.000098
0.660806
0.000000
3
1
0
0.908865 -1.255163
0.000000
4
1
0
-0.909810 -1.254678
0.000000
5
1
0
-0.909065
1.255191
0.000000
6
1
0
0.909608
1.254654
0.000000
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 C
0.000000
2 C
1.321618 0.000000
3 H
1.086219 2.120565 0.000000
4 H
1.086209 2.120616 1.818676 0.000000
5 H
2.120585 1.086218 3.099475 2.509869 0.000000
6 H
2.120608 1.086216 2.509817 3.099521 1.818673
6
6 H
0.000000
Stoichiometry
C2H4
Framework group CS[SG(C2H4)]
Deg. of freedom
9
Full point group
CS
NOp 2
Largest Abelian subgroup
CS
NOp 2
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
0.000003 -0.660810
0.000000
2
6
0
0.000003
0.660808
0.000000
3
1
0
-0.909370 -1.254874
0.000000
4
1
0
0.909305 -1.254963
0.000000
5
1
0
0.909353
1.254905
0.000000
6
1
0
-0.909320
1.254943
0.000000
--------------------------------------------------------------------Rotational constants (GHZ):
151.6080302
30.0308843
25.0657918
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A")
Virtual (A") (A') (A') (A') (A') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -1.21087 -0.77157 -0.59303 -0.55998 -0.43872
Alpha occ. eigenvalues -- -0.39117
Alpha virt. eigenvalues -0.04521 0.13333 0.14252 0.15507 0.20161
Alpha virt. eigenvalues -0.21118
Condensed to atoms (all electrons):
1
2
3
4
5
6
1 C
4.152446 0.000000 0.000000 0.000000 0.000000 0.000000
2 C
0.000000 4.152447 0.000000 0.000000 0.000000 0.000000
3 H
0.000000 0.000000 0.923783 0.000000 0.000000 0.000000
4 H
0.000000 0.000000 0.000000 0.923771 0.000000 0.000000
5 H
0.000000 0.000000 0.000000 0.000000 0.923780 0.000000
6 H
0.000000 0.000000 0.000000 0.000000 0.000000 0.923774
Mulliken atomic charges:
1
1 C -0.152446
2 C -0.152447
3 H
0.076217
4 H
0.076229
5 H
0.076220
6 H
0.076226
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C
0.000001
2 C -0.000001
3 H
0.000000
4 H
0.000000
5 H
0.000000
6 H
0.000000
Sum of Mulliken charges= 0.00000
1|1|UNPC-UNK|FOpt|RPM3|ZDO|C2H4|PCUSER|14-May-2013|0||# OPT RPM3 GEOM=
CONNECTIVITY||Title Card Required||0,1|C,-0.0002115278,-0.6608097168,0
.|C,0.0002061639,0.6608078026,0.|H,0.9089737143,-1.2551611149,0.|H,-0.
9097017311,-1.2546759643,0.|H,-0.9089563822,1.2551927114,0.|H,0.909716
5823,1.2546558529,0.||Version=IA32W-G03RevC.01|State=1-A'|HF=0.026456|
RMSD=0.000e+000|RMSF=2.194e-004|Dipole=0.0000005,0.0000009,0.|PG=CS [S
G(C2H4)]||@
WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE
TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY
YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS,
MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE
MEN STILL STRUT AND POSE ON THE STAGE OF LIFE.
THEY MAKE LOVE AT THE RISK OF DESTRUCTION,
INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY
WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND
AGES.
-- VOLTAIRE
Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds.
File lengths (MBytes): RWF=
11 Int=
0 D2E=
0 Chk=
1
Normal termination of Gaussian 03 at Tue May 14 18:02:20 2013.
Entering Link 1 = C:\G03W\l1.exe PID=
6472.
4 Scr=
Value
Derivative Info.
!
-------------------------------------------------------------------------------
! R1
R(1,2)
1.35
estimate D2E/DX2
R(1,3)
1.0888
estimate D2E/DX2
R(1,4)
1.0892
estimate D2E/DX2
R(2,5)
1.0897
estimate D2E/DX2
R(2,6)
1.0892
estimate D2E/DX2
A(2,1,3)
121.9384
estimate D2E/DX2
A(2,1,4)
121.866
estimate D2E/DX2
A(3,1,4)
116.1956
estimate D2E/DX2
A(1,2,5)
121.9106
estimate D2E/DX2
A(1,2,6)
121.866
estimate D2E/DX2
A(5,2,6)
116.2234
estimate D2E/DX2
D(3,1,2,5)
180.0
estimate D2E/DX2
D(3,1,2,6)
0.0
estimate D2E/DX2
D(4,1,2,5)
0.0
estimate D2E/DX2
!
! R2
!
! R3
!
! R4
!
! R5
!
! A1
!
! A2
!
! A3
!
! A4
!
! A5
!
! A6
!
! D1
!
! D2
!
! D3
!
------------------------------------------------------------------------------Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 24 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
0.000063 -0.675000
0.000000
2
6
0
0.000063
0.675000
0.000000
3
1
0
0.924063 -1.251000
0.000000
4
1
0
-0.924938 -1.250000
0.000000
5
1
0
-0.924938
1.251000
0.000000
6
1
0
0.925063
1.250000
0.000000
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 C
0.000000
2 C
1.350000 0.000000
3 H
1.088831 2.136177 0.000000
4 H
1.089151 2.135708 1.849000 0.000000
5 H
2.136610 1.089679 3.111078 2.501000 0.000000
6 H
2.135708 1.089151 2.501000 3.110064 1.850000
6
6 H
0.000000
Stoichiometry
C2H4
Framework group CS[SG(C2H4)]
Deg. of freedom
9
05.
It= 11 PL= 0.858D-05 DiagD=F ESCF=
0.753173
05.
It= 12 PL= 0.305D-05 DiagD=F ESCF=
0.753173
05.
It= 13 PL= 0.578D-06 DiagD=F ESCF=
0.753173
06.
It= 14 PL= 0.249D-06 DiagD=F ESCF=
0.753173
07.
Energy=
0.027679125119 NIter= 15.
Dipole moment=
-0.000071
-0.000095
Diff= 0.116D-03 RMSDP= 0.221DDiff=-0.484D-08 RMSDP= 0.130DDiff=-0.121D-08 RMSDP= 0.117DDiff= 0.430D-09 RMSDP= 0.511D0.000000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A")
Virtual (A") (A') (A') (A') (A') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -1.19965 -0.76991 -0.59226 -0.55203 -0.44383
Alpha occ. eigenvalues -- -0.38402
Alpha virt. eigenvalues -0.04050 0.13212 0.14616 0.15243 0.20129
Alpha virt. eigenvalues -0.20825
Condensed to atoms (all electrons):
1
2
3
4
5
6
1 C
4.156617 0.000000 0.000000 0.000000 0.000000 0.000000
2 C
0.000000 4.156608 0.000000 0.000000 0.000000 0.000000
3 H
0.000000 0.000000 0.921651 0.000000 0.000000 0.000000
4 H
0.000000 0.000000 0.000000 0.921787 0.000000 0.000000
5 H
0.000000 0.000000 0.000000 0.000000 0.921604 0.000000
6 H
0.000000 0.000000 0.000000 0.000000 0.000000 0.921733
Mulliken atomic charges:
1
1 C -0.156617
2 C -0.156608
3 H
0.078349
4 H
0.078213
5 H
0.078396
6 H
0.078267
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C -0.000055
2 C
0.000055
3 H
0.000000
4 H
0.000000
5 H
0.000000
6 H
0.000000
Sum of Mulliken charges= 0.00000
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
6
-0.000279741
0.037592904
0.000000000
2
6
-0.000172208 -0.037355345
0.000000000
3
1
-0.003479501 -0.000103442
0.000000000
4
1
0.003665429 -0.000066584
0.000000000
5
1
0.003965073 -0.000149516
0.000000000
6
1
-0.003699052
0.000081983
0.000000000
------------------------------------------------------------------Cartesian Forces: Max
0.037592904 RMS
0.012613369
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.037422878 RMS
0.010218768
Search for a local minimum.
Step number 1 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
RFO step: Lambda= 6.58196514D-04.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.02018333 RMS(Int)= 0.00005262
Iteration 2 RMS(Cart)= 0.00005993 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.55113 -0.03742 0.00000 -0.06792 -0.06792 2.48321
R2
2.05759 -0.00290 0.00000 -0.00824 -0.00824 2.04935
R3
2.05820 -0.00308 0.00000 -0.00877 -0.00877 2.04943
R4
2.05920 -0.00344 0.00000 -0.00983 -0.00983 2.04936
R5
2.05820 -0.00310 0.00000 -0.00882 -0.00882 2.04937
A1
2.12823 0.00128 0.00000 0.00803 0.00803 2.13625
A2
2.12696 0.00141 0.00000 0.00884 0.00884 2.13581
A3
2.02800 -0.00269 0.00000 -0.01687 -0.01687 2.01112
A4
2.12774 0.00132 0.00000 0.00826 0.00826 2.13600
A5
2.12696 0.00142 0.00000 0.00893 0.00893 2.13589
A6
2.02848 -0.00274 0.00000 -0.01718 -0.01718 2.01130
D1
3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item
Value
Threshold Converged?
Maximum Force
0.037423
0.000450
NO
RMS
Force
0.010219
0.000300
NO
Maximum Displacement
0.034013
0.001800
NO
RMS
Displacement
0.020228
0.001200
NO
Predicted change in Energy=-1.398123D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-0.000202 -0.657001
0.000000
2
6
0
0.000070
0.657059
0.000000
3
1
0
0.915341 -1.238252
0.000000
4
1
0
-0.916283 -1.237486
0.000000
5
1
0
-0.915629
1.238078
0.000000
6
1
0
0.916077
1.237602
0.000000
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 C
0.000000
2 C
1.314060 0.000000
3 H
1.084469 2.104738 0.000000
4 H
1.084512 2.104519 1.831624 0.000000
5 H
6 H
04.
It= 8 PL= 0.982D-04 DiagD=F ESCF=
0.725556 Diff= 0.323D-05 RMSDP=
04.
It= 9 PL= 0.392D-04 DiagD=F ESCF=
0.725555 Diff=-0.392D-06 RMSDP=
04.
It= 10 PL= 0.224D-05 DiagD=F ESCF=
0.725555 Diff=-0.111D-06 RMSDP=
06.
It= 11 PL= 0.961D-06 DiagD=F ESCF=
0.725555 Diff= 0.455D-07 RMSDP=
06.
It= 12 PL= 0.478D-06 DiagD=F ESCF=
0.725555 Diff=-0.125D-09 RMSDP=
06.
It= 13 PL= 0.804D-07 DiagD=F ESCF=
0.725555 Diff=-0.568D-10 RMSDP=
07.
Energy=
0.026664180001 NIter= 14.
Dipole moment=
-0.000002
0.000005
0.000000
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
6
-0.000054708 -0.009793033
0.000000000
2
6
0.000030692
0.009769428
0.000000000
3
1
-0.000183081 -0.002139533
0.000000000
4
1
0.000210456 -0.002148695
0.000000000
5
1
0.000195713
0.002153585
0.000000000
6
1
-0.000199073
0.002158247
0.000000000
------------------------------------------------------------------Cartesian Forces: Max
0.009793033 RMS
0.003415612
0.199D0.126D0.871D0.346D0.287D-
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.014081265 RMS
0.003989582
Search for a local minimum.
Step number 2 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
2 1 0.8611487E-03 0.1141726E-02 0.7542518
Update second derivatives using D2CorL and points 1 2
Trust test= 7.26D-01 RLast= 7.62D-02 DXMaxT set to 3.00D-01
RFO step: Lambda= 3.12819035D-05.
Quartic linear search produced a step of -0.22138.
Iteration 1 RMS(Cart)= 0.01086357 RMS(Int)= 0.00002026
Iteration 2 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.48321 0.01408 0.01504 0.00022 0.01526 2.49847
R2
2.04935 0.00099 0.00182 -0.00024 0.00159 2.05094
R3
2.04943 0.00097 0.00194 -0.00041 0.00153 2.05096
R4
2.04936 0.00099 0.00218 -0.00065 0.00153 2.05089
R5
2.04937 0.00099 0.00195 -0.00039 0.00156 2.05093
A1
2.13625 0.00128 -0.00178 0.00764 0.00587 2.14212
A2
2.13581 0.00133 -0.00196 0.00808 0.00612 2.14193
A3
2.01112 -0.00262 0.00374 -0.01572 -0.01199 1.99914
A4
2.13600 0.00131 -0.00183 0.00781 0.00598 2.14198
A5
2.13589 0.00132 -0.00198 0.00806 0.00608 2.14197
A6
2.01130 -0.00263 0.00380 -0.01587 -0.01207 1.99923
D1
3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item
Value
Threshold Converged?
0.233D-
Maximum Force
0.014081
0.000450
NO
RMS
Force
0.003990
0.000300
NO
Maximum Displacement
0.018959
0.001800
NO
RMS
Displacement
0.010863
0.001200
NO
Predicted change in Energy=-1.598737D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-0.000260 -0.661048
0.000000
2
6
0
0.000085
0.661084
0.000000
3
1
0
0.912533 -1.248164
0.000000
4
1
0
-0.913484 -1.247518
0.000000
5
1
0
-0.912769
1.248060
0.000000
6
1
0
0.913269
1.247586
0.000000
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 C
0.000000
2 C
1.322132 0.000000
3 H
1.085309 2.116079 0.000000
4 H
1.085323 2.115980 1.826017 0.000000
5 H
2.115979 1.085285 3.092388 2.495578 0.000000
6 H
2.115991 1.085306 2.495751 3.092341 1.826038
6
6 H
0.000000
Stoichiometry
C2H4
Framework group CS[SG(C2H4)]
Deg. of freedom
9
Full point group
CS
NOp 2
Largest Abelian subgroup
CS
NOp 2
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
0.000006
0.661059
0.000000
2
6
0
0.000006 -0.661073
0.000000
3
1
0
0.912952
1.247938
0.000000
4
1
0
-0.913065
1.247768
0.000000
5
1
0
-0.913001 -1.247810
0.000000
6
1
0
0.913037 -1.247813
0.000000
--------------------------------------------------------------------Rotational constants (GHZ):
150.3894753
30.1443800
25.1110656
Standard basis: VSTO-3G (5D, 7F)
There are
10 symmetry adapted basis functions of A' symmetry.
There are
2 symmetry adapted basis functions of A" symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
12 basis functions,
36 primitive gaussians,
12 cartesian basis functio
ns
6 alpha electrons
6 beta electrons
nuclear repulsion energy
19.5525056846 Hartrees.
NAtoms=
6 NActive=
6 NUniq=
6 SFac= 1.00D+00 NAtFMM= 60 Big=F
Initial guess read from the read-write file:
0.408D+
0.853D0.329D0.142D0.458D0.263D0.642D0.231D0.149D0.106D0.416D0.340D-
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.001180236 RMS
0.000611807
Search for a local minimum.
Step number 3 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
0.265D-
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
0.000003 -0.660810
0.000000
2
6
0
0.000003
0.660808
0.000000
3
1
0
-0.909370 -1.254874
0.000000
4
1
0
0.909305 -1.254963
0.000000
5
1
0
0.909353
1.254905
0.000000
6
1
0
-0.909320
1.254943
0.000000
--------------------------------------------------------------------Rotational constants (GHZ):
151.6080302
30.0308843
25.0657918
Standard basis: VSTO-3G (5D, 7F)
There are
10 symmetry adapted basis functions of A' symmetry.
There are
2 symmetry adapted basis functions of A" symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
12 basis functions,
36 primitive gaussians,
12 cartesian basis functio
ns
6 alpha electrons
6 beta electrons
nuclear repulsion energy
19.5389731565 Hartrees.
NAtoms=
6 NActive=
6 NUniq=
6 SFac= 1.00D+00 NAtFMM= 60 Big=F
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A")
Virtual (A") (A') (A') (A') (A') (A')
RHF-PM3 calculation of energy and first derivatives.
MO and density RWFs will be updated without deorthogonalization.
Closed-shell calculation:
6 occupied levels.
NNHCO=
0.
References:
H: (PM3): J. J. P. STEWART, J. COMP. CHEM.
10, 209 (1989).
C: (PM3): J. J. P. STEWART, J. COMP. CHEM.
10, 209 (1989).
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 0.682D+00 DiagD=T ESCF=
47.678543 Diff= 0.433D+02 RMSDP= 0.408D+
00.
It= 2 PL= 0.734D-01 DiagD=T ESCF=
17.644779 Diff=-0.300D+02 RMSDP= 0.135D+
00.
It= 3 PL= 0.124D+00 DiagD=F ESCF=
3.979235 Diff=-0.137D+02 RMSDP= 0.129D+
00.
It= 4 PL= 0.734D-02 DiagD=F ESCF=
-2.710020 Diff=-0.669D+01 RMSDP= 0.217D01.
It= 5 PL= 0.817D-01 DiagD=F ESCF=
1.019705 Diff= 0.373D+01 RMSDP= 0.269D01.
It= 6 PL= 0.136D-01 DiagD=F ESCF=
0.869664 Diff=-0.150D+00 RMSDP= 0.314D02.
It= 7 PL= 0.603D-02 DiagD=F ESCF=
0.684242 Diff=-0.185D+00 RMSDP= 0.169D02.
It= 8 PL= 0.780D-03 DiagD=F ESCF=
0.719934 Diff= 0.357D-01 RMSDP= 0.207D03.
It= 9 PL= 0.280D-03 DiagD=F ESCF=
0.719895 Diff=-0.383D-04 RMSDP= 0.120D03.
It= 10 PL= 0.639D-04 DiagD=F ESCF=
0.719885 Diff=-0.102D-04 RMSDP= 0.133D04.
It= 11 PL= 0.510D-04 DiagD=F ESCF=
0.719889 Diff= 0.389D-05 RMSDP= 0.930D05.
It= 12 PL= 0.446D-05 DiagD=F ESCF=
0.719889 Diff=-0.377D-07 RMSDP= 0.129D05.
--------------------------
-------------------------
! Name Definition
Value
Derivative Info.
!
------------------------------------------------------------------------------! R1
R(1,2)
1.3216
-DE/DX =
0.0004
R(1,3)
1.0862
-DE/DX =
0.0
R(1,4)
1.0862
-DE/DX =
0.0
R(2,5)
1.0862
-DE/DX =
0.0
R(2,6)
1.0862
-DE/DX =
0.0
A(2,1,3)
123.1553
-DE/DX =
-0.0001
A(2,1,4)
123.1613
-DE/DX =
-0.0001
A(3,1,4)
113.6834
-DE/DX =
0.0002
A(1,2,5)
123.1574
-DE/DX =
-0.0001
A(1,2,6)
123.1599
-DE/DX =
-0.0001
A(5,2,6)
113.6827
-DE/DX =
0.0002
D(3,1,2,5)
180.0
-DE/DX =
0.0
D(3,1,2,6)
0.0
-DE/DX =
0.0
D(4,1,2,5)
0.0
-DE/DX =
0.0
!
! R2
!
! R3
!
! R4
!
! R5
!
! A1
!
! A2
!
! A3
!
! A4
!
! A5
!
! A6
!
! D1
!
! D2
!
! D3
!
------------------------------------------------------------------------------GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
-0.000320 -0.660811
0.000000
2
6
0
0.000098
0.660806
0.000000
3
1
0
0.908865 -1.255163
0.000000
4
1
0
-0.909810 -1.254678
0.000000
5
1
0
-0.909065
1.255191
0.000000
6
1
0
0.909608
1.254654
0.000000
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 C
0.000000
2 C
1.321618 0.000000
3 H
1.086219 2.120565 0.000000
4 H
1.086209 2.120616 1.818676 0.000000
5 H
2.120585 1.086218 3.099475 2.509869 0.000000
6 H
2.120608 1.086216 2.509817 3.099521 1.818673
6
6 H
0.000000
Stoichiometry
C2H4
Framework group CS[SG(C2H4)]
Deg. of freedom
9
Full point group
CS
NOp 2
Largest Abelian subgroup
CS
NOp 2
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
0.000003 -0.660810
0.000000
2
6
0
0.000003
0.660808
0.000000
3
1
0
-0.909370 -1.254874
0.000000
4
1
0
0.909305 -1.254963
0.000000
5
1
0
0.909353
1.254905
0.000000
6
1
0
-0.909320
1.254943
0.000000
--------------------------------------------------------------------Rotational constants (GHZ):
151.6080302
30.0308843
25.0657918
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A")
Virtual (A") (A') (A') (A') (A') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -1.21087 -0.77157 -0.59303 -0.55998 -0.43872
Alpha occ. eigenvalues -- -0.39117
Alpha virt. eigenvalues -0.04521 0.13333 0.14252 0.15507 0.20161
Alpha virt. eigenvalues -0.21118
Condensed to atoms (all electrons):
1
2
3
4
5
6
1 C
4.152446 0.000000 0.000000 0.000000 0.000000 0.000000
2 C
0.000000 4.152447 0.000000 0.000000 0.000000 0.000000
3 H
0.000000 0.000000 0.923783 0.000000 0.000000 0.000000
4 H
0.000000 0.000000 0.000000 0.923771 0.000000 0.000000
5 H
0.000000 0.000000 0.000000 0.000000 0.923780 0.000000
6 H
0.000000 0.000000 0.000000 0.000000 0.000000 0.923774
Mulliken atomic charges:
1
1 C -0.152446
2 C -0.152447
3 H
0.076217
4 H
0.076229
5 H
0.076220
6 H
0.076226
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C
0.000001
2 C -0.000001
3 H
0.000000
4 H
0.000000
5 H
0.000000
6 H
0.000000
Sum of Mulliken charges= 0.00000
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sdbsdbsdbgdnbgdnb
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sbsbsbsfbsfb
problem from the yugi_pc.exe
Yu-Gi-Oh! PoC - Yugi The Destiny v2.0
[ENGLISH/GERMAN/SPANISH] No-CD/Fixed EXE
was give me the problem but this one im
sending doesnt do it but GCW one does
open the game it does that but it just
messes up playing the game
ps this problem happens in game when
useing atk and def crads to boost ur crads
atk and def for some reason the
yugi_pc.exe would be causeing the problem
well i fount this .exe that doesnt do it
so i thouhgt give it to you and for some
reason it was named yugo u can re-name it
Hope This helps you out and other GCW ppl
any question email me
I LOVE GCW
MatT42o