Latihan 7

Optimasi Konformer Vinyl Alcohol

File input berikutuntuk 0o:

0913 2.09480
A2 2.08480 0.00500 0.00000 0.02071 0.02071 2.10550
A3 2.11272 -0.00720 0.00000 -0.02984 -0.02984 2.08288
A4 2.08968 0.03646 0.00000 0.11777 0.11777 2.20745
A5 2.09335 -0.00125 0.00000 0.01150 0.01150 2.10485
A6 2.10015 -0.03521 0.00000 -0.12927 -0.12927 1.97088
A7 1.91026 0.00152 0.00000 0.00630 0.00630 1.91656
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
D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.086209 0.000450 NO
RMS Force 0.036720 0.000300 NO
Maximum Displacement 0.250946 0.001800 NO
RMS Displacement 0.103529 0.001200 NO
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Distance matrix (angstroms):

1 2 3 4 5
1 C 0.000000
2 C 1.329066 0.000000
3 O 2.384252 1.341186 0.000000
4 H 2.459775 1.888774 0.950905 0.000000
5 H 2.078948 1.059356 2.006937 2.794317 0.000000
6 H 1.059040 2.072799 3.322268 3.506367 2.398200
7 H 1.060788 2.080525 2.672127 2.343413 3.021870
6 7
6 H 0.000000
7 H 1.829695 0.000000
Framework group CS[SG(C2H4O)]
Deg. of freedom 11
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
 1 6 0 1.202238 -0.125290 0.000000
2 6 0 0.000000 0.441313 0.000000
3 8 0 -1.181016 -0.194282 0.000000
4 1 0 -1.040837 -1.134798 0.000000
5 1 0 -0.099050 1.496028 0.000000
6 1 0 2.072469 0.478252 0.000000
7 1 0 1.302113 -1.181366 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 61.8478358 10.7922149 9.1888033
53 basis functions, 100 primitive gaussians, 53 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 71.1422311535 Hartrees.
NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A')
(A') (A")
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') (A') (A')
(A') (A") (A') (A') (A") (A') (A') (A') (A') (A')
(A')
Harris functional with IExCor= 205diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1
AccDes= 0.00D+00
HarFok: IExCor= 205AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
SCF Done: E(RHF) = -152.887931340 A.U. after 12 cycles
Convg = 0.2867D-08 -V/T = 2.0012
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.012921680 RMS 0.005900847
 Step number 2 out of a maximum of 29
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Trust test= 8.91D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.02750 0.02934 0.03015 0.03015 0.15792
Eigenvalues --- 0.16000 0.16000 0.16073 0.23333 0.49485
Eigenvalues --- 0.49707 0.50425 0.52233 0.60755 0.62817
Eigenvalues --- 1000.000001000.000001000.000001000.00000
Quartic linear search produced a step of 0.19575.
Iteration 1 RMS(Cart)= 0.02321136 RMS(Int)= 0.00039346
Iteration 2 RMS(Cart)= 0.00043826 RMS(Int)= 0.00000008
Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 5.59D-11 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.51157 -0.01177 -0.00035 -0.02327 -0.02361 2.48796
R2 2.00130 0.01044 0.02591 -0.00133 0.02458 2.02588
R3 2.00460 0.01292 0.02692 0.00347 0.03040 2.03500
R4 2.53447 0.00354 0.00784 -0.00124 0.00660 2.54107
R5 2.00189 0.01146 0.02566 0.00148 0.02714 2.02903
R6 1.79695 -0.00292 -0.01002 0.00350 -0.00652 1.79043
A1 2.09480 -0.00053 0.00179 -0.00557 -0.00379 2.09101
A2 2.10550 0.00401 0.00405 0.02609 0.03015 2.13565
A3 2.08288 -0.00348 -0.00584 -0.02052 -0.02636 2.05652
A4 2.20745 0.00196 0.02305 -0.01157 0.01148 2.21894
A5 2.10485 0.00439 0.00225 0.03296 0.03521 2.14006
A6 1.97088 -0.00634 -0.02531 -0.02138 -0.04669 1.92419
A7 1.91656 0.00164 0.00123 0.01105 0.01228 1.92884
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
D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.012922 0.000450 NO
RMS Force 0.005901 0.000300 NO
Maximum Displacement 0.065239 0.001800 NO
RMS Displacement 0.023315 0.001200 NO
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Distance matrix (angstroms):

 1 2 3 4 5
1 C 0.000000
2 C 1.316571 0.000000
3 O 2.383079 1.344677 0.000000
4 H 2.476842 1.897042 0.947453 0.000000
5 H 2.100036 1.073718 1.990071 2.790263 0.000000
6 H 1.072049 2.070215 3.330324 3.534904 2.428333
7 H 1.076873 2.100208 2.709672 2.399464 3.065968
6 7
6 H 0.000000
7 H 1.840344 0.000000
Framework group CS[SG(C2H4O)]
Deg. of freedom 11
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.201620 -0.103261 0.000000
2 6 0 0.000000 0.434763 0.000000
3 8 0 -1.178982 -0.211888 0.000000
4 1 0 -1.043364 -1.149585 0.000000
5 1 0 -0.158631 1.496698 0.000000
6 1 0 2.068115 0.527987 0.000000
7 1 0 1.356022 -1.169007 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 62.1779560 10.7600303 9.1726784
53 basis functions, 100 primitive gaussians, 53 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 71.0651235805 Hartrees.
NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A')
(A') (A")
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') (A') (A')
(A') (A") (A') (A') (A") (A') (A') (A') (A') (A')
(A')
Harris functional with IExCor= 205diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1
AccDes= 0.00D+00
HarFok: IExCor= 205AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
SCF Done: E(RHF) = -152.888865580 A.U. after 10 cycles
Convg = 0.4859D-08 -V/T = 2.0014
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.002512616 RMS 0.000894947
Step number 3 out of a maximum of 29
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Trust test= 1.13D+00 RLast= 9.07D-02 DXMaxT set to 5.05D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.02750 0.02939 0.03015 0.03015 0.15025
Eigenvalues --- 0.16000 0.16055 0.16592 0.23055 0.45068
Eigenvalues --- 0.49576 0.49816 0.52445 0.60859 0.63886
Eigenvalues --- 1000.000001000.000001000.000001000.00000
Quartic linear search produced a step of -0.05376.
Iteration 1 RMS(Cart)= 0.00333852 RMS(Int)= 0.00000763
Iteration 2 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 2.95D-11 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.48796 0.00190 0.00127 0.00154 0.00281 2.49077
R2 2.02588 0.00044 -0.00132 0.00233 0.00101 2.02689
R3 2.03500 -0.00004 -0.00163 0.00178 0.00015 2.03514
R4 2.54107 0.00251 -0.00035 0.00426 0.00391 2.54498
R5 2.02903 -0.00005 -0.00146 0.00156 0.00010 2.02914
R6 1.79043 0.00112 0.00035 0.00167 0.00202 1.79245
A1 2.09101 0.00080 0.00020 0.00449 0.00470 2.09571
A2 2.13565 -0.00009 -0.00162 0.00127 -0.00035 2.13530
A3 2.05652 -0.00071 0.00142 -0.00576 -0.00435 2.05218
 A4 2.21894
-0.00058 -0.00062 -0.00198 -0.00259 2.21634
A5 2.14006
-0.00076 -0.00189 -0.00283 -0.00472 2.13534
A6 1.92419
0.00134 0.00251 0.00481 0.00732 1.93151
A7 1.92884
-0.00010 -0.00066 0.00014 -0.00052 1.92832
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
D4 3.14159
0.00000 0.00000 0.00000 0.00000 3.14159
D5 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
D6 3.14159
0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.002513 0.000450 NO
RMS Force 0.000895 0.000300 NO
Maximum Displacement 0.006708 0.001800 NO
RMS Displacement 0.003337 0.001200 NO
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Distance matrix (angstroms):

1 2 3 4 5
1 C 0.000000
2 C 1.318057 0.000000
3 O 2.384722 1.346745 0.000000
4 H 2.477126 1.899340 0.948521 0.000000
5 H 2.098738 1.073772 1.996868 2.796110 0.000000
6 H 1.072583 2.074764 3.335006 3.536636 2.430154
7 H 1.076950 2.101414 2.709555 2.397484 3.065317
6 7
6 H 0.000000
7 H 1.838451 0.000000
Framework group CS[SG(C2H4O)]
Deg. of freedom 11
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.201904 -0.104376 0.000000
2 6 0 0.000000 0.436642 0.000000
3 8 0 -1.180401 -0.211721 0.000000
4 1 0 -1.043570 -1.150321 0.000000
5 1 0 -0.151510 1.499672 0.000000
6 1 0 2.073033 0.521379 0.000000
7 1 0 1.353829 -1.170557 0.000000
 ---------------------------------------------------------------------
Rotational constants (GHZ): 61.9419525 10.7437590 9.1557115
53 basis functions, 100 primitive gaussians, 53 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 70.9910526972 Hartrees.
NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A')
(A') (A")
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') (A') (A')
(A') (A") (A') (A') (A") (A') (A') (A') (A') (A')
(A')
SCF Done: E(RHF) = -152.888885747 A.U. after 9 cycles
Convg = 0.7099D-08 -V/T = 2.0015
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000423762 RMS 0.000143070
Step number 4 out of a maximum of 29
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Trust test= 1.02D+00 RLast= 1.23D-02 DXMaxT set to 5.05D-01
Eigenvalues --- 0.02750 0.02938 0.03015 0.03015 0.13720
Eigenvalues --- 0.15092 0.16062 0.17898 0.23403 0.45494
Eigenvalues --- 0.49340 0.49833 0.53223 0.59297 0.67660
Eigenvalues --- 1000.000001000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3
RFO step: Lambda=-8.05163149D-07.
DIIS coeffs: 1.02050 -0.02050
Iteration 1 RMS(Cart)= 0.00120442 RMS(Int)= 0.00000176
Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 7.45D-11 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
 R1 2.49077
-0.00024 0.00006 -0.00036 -0.00030 2.49047
R2 2.02689
0.00002 0.00002 0.00013 0.00015 2.02704
R3 2.03514
-0.00002 0.00000 0.00002 0.00003 2.03517
R4 2.54498
0.00016 0.00008 0.00040 0.00048 2.54546
R5 2.02914
-0.00020 0.00000 -0.00035 -0.00035 2.02879
R6 1.79245
-0.00016 0.00004 -0.00027 -0.00023 1.79221
A1 2.09571
0.00015 0.00010 0.00110 0.00119 2.09690
A2 2.13530
0.00001 -0.00001 0.00007 0.00006 2.13537
A3 2.05218
-0.00016 -0.00009 -0.00117 -0.00126 2.05092
A4 2.21634
-0.00005 -0.00005 -0.00027 -0.00033 2.21602
A5 2.13534
0.00008 -0.00010 0.00037 0.00028 2.13561
A6 1.93151
-0.00003 0.00015 -0.00010 0.00005 1.93156
A7 1.92832
-0.00042 -0.00001 -0.00271 -0.00272 1.92560
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
D4 3.14159
0.00000 0.00000 0.00000 0.00000 3.14159
D5 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
D6 3.14159
0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.000424 0.000450 YES
RMS Force 0.000143 0.000300 YES
Maximum Displacement 0.003338 0.001800 NO
RMS Displacement 0.001204 0.001200 NO
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Distance matrix (angstroms):

1 2 3 4 5
1 C 0.000000
2 C 1.317898 0.000000
3 O 2.384616 1.347000 0.000000
4 H 2.474443 1.897756 0.948398 0.000000
5 H 2.098594 1.073587 1.996978 2.794876 0.000000
6 H 1.072662 2.075391 3.335575 3.534273 2.431290
7 H 1.076965 2.101319 2.709295 2.394580 3.065162
6 7
6 H 0.000000
7 H 1.837830 0.000000
Framework group CS[SG(C2H4O)]
Deg. of freedom 11
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
 Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.201647 -0.104364 0.000000
2 6 0 0.000000 0.436839 0.000000
3 8 0 -1.180548 -0.211786 0.000000
4 1 0 -1.041071 -1.149871 0.000000
5 1 0 -0.151556 1.499675 0.000000
6 1 0 2.073715 0.520216 0.000000
7 1 0 1.353420 -1.170581 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 61.9370015 10.7451351 9.1566027
53 basis functions, 100 primitive gaussians, 53 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 70.9933023304 Hartrees.
NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A')
(A') (A")
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') (A') (A')
(A') (A") (A') (A') (A") (A') (A') (A') (A') (A')
(A')
SCF Done: E(RHF) = -152.888886562 A.U. after 8 cycles
Convg = 0.5937D-08 -V/T = 2.0015
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000119460 RMS 0.000045443
Step number 5 out of a maximum of 29
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Trust test= 8.91D-01 RLast= 3.34D-03 DXMaxT set to 5.05D-01
Eigenvalues --- 0.02750 0.02938 0.03015 0.03015 0.13060
Eigenvalues --- 0.15865 0.16533 0.19284 0.24557 0.45723
Eigenvalues --- 0.48457 0.49922 0.53261 0.57090 0.67829
Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3
RFO step: Lambda=-6.70684544D-08.
DIIS coeffs: 0.89880 0.10701 -0.00581
Iteration 1 RMS(Cart)= 0.00016859 RMS(Int)= 0.00000003
Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 8.08D-12 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.49047 -0.00008 0.00005 -0.00017 -0.00013 2.49034
R2 2.02704 -0.00004 -0.00001 -0.00004 -0.00005 2.02699
R3 2.03517 0.00000 0.00000 0.00001 0.00001 2.03518
R4 2.54546 0.00008 -0.00003 0.00017 0.00014 2.54560
R5 2.02879 -0.00005 0.00004 -0.00014 -0.00010 2.02868
R6 1.79221 0.00003 0.00004 -0.00001 0.00002 1.79224
A1 2.09690 0.00000 -0.00009 0.00018 0.00008 2.09698
A2 2.13537 0.00001 -0.00001 0.00007 0.00006 2.13542
A3 2.05092 -0.00001 0.00010 -0.00024 -0.00014 2.05078
A4 2.21602 -0.00006 0.00002 -0.00023 -0.00021 2.21581
A5 2.13561 0.00005 -0.00006 0.00033 0.00027 2.13588
A6 1.93156 0.00000 0.00004 -0.00010 -0.00006 1.93150
A7 1.92560 0.00012 0.00027 0.00024 0.00052 1.92611
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
D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.000119 0.000450 YES
RMS Force 0.000045 0.000300 YES
Maximum Displacement 0.000420 0.001800 YES
RMS Displacement 0.000169 0.001200 YES
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3179 -DE/DX = -0.0001 !
! R2 R(1,6) 1.0727 -DE/DX = 0.0 !
! R3 R(1,7) 1.077 -DE/DX = 0.0 !
! R4 R(2,3) 1.347 -DE/DX = 0.0001 !
! R5 R(2,5) 1.0736 -DE/DX = -0.0001 !
! R6 R(3,4) 0.9484 -DE/DX = 0.0 !
! A1 A(2,1,6) 120.1435 -DE/DX = 0.0 !
! A2 A(2,1,7) 122.3475 -DE/DX = 0.0 !
! A3 A(6,1,7) 117.509 -DE/DX = 0.0 !
! A4 A(1,2,3) 126.9684 -DE/DX = -0.0001 !
! A5 A(1,2,5) 122.3615 -DE/DX = 0.0001 !
! A6 A(3,2,5) 110.6701 -DE/DX = 0.0 !
! A7 A(2,3,4) 110.3286 -DE/DX = 0.0001 !
! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 !
! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 !
! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 !
! D4 D(7,1,2,5) 180.0 -DE/DX = 0.0 !
! D5 D(1,2,3,4) 0.0 -DE/DX = 0.0 !
! D6 D(5,2,3,4) 180.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Distance matrix (angstroms):

1 2 3 4 5
1 C 0.000000
2 C 1.317898 0.000000
3 O 2.384616 1.347000 0.000000
4 H 2.474443 1.897756 0.948398 0.000000
5 H 2.098594 1.073587 1.996978 2.794876 0.000000
6 H 1.072662 2.075391 3.335575 3.534273 2.431290
7 H 1.076965 2.101319 2.709295 2.394580 3.065162
6 7
6 H 0.000000
7 H 1.837830 0.000000
Framework group CS[SG(C2H4O)]
Deg. of freedom 11
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.201647 -0.104364 0.000000
2 6 0 0.000000 0.436839 0.000000
3 8 0 -1.180548 -0.211786 0.000000
4 1 0 -1.041071 -1.149871 0.000000
5 1 0 -0.151556 1.499675 0.000000
 6 1 0 2.073715 0.520216 0.000000
7 1 0 1.353420 -1.170581 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 61.9370015 10.7451351 9.1566027

**********************************************************************

Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A')
(A') (A")
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') (A') (A')
(A') (A") (A') (A') (A") (A') (A') (A') (A') (A')
(A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -20.59208 -11.29383 -11.20864 -1.40776 -1.02336
Alpha occ. eigenvalues -- -0.83507 -0.67921 -0.67019 -0.57644 -0.54313
Alpha occ. eigenvalues -- -0.53771 -0.34564
Alpha virt. eigenvalues -- 0.20800 0.22727 0.27697 0.29742 0.34512
Alpha virt. eigenvalues -- 0.47177 0.52997 0.71396 0.76439 0.81925
Alpha virt. eigenvalues -- 0.84664 0.88282 0.92895 1.07402 1.13170
Alpha virt. eigenvalues -- 1.14078 1.21534 1.22353 1.27185 1.31662
Alpha virt. eigenvalues -- 1.40674 1.51431 1.65689 1.74129 1.81997
Alpha virt. eigenvalues -- 2.00419 2.05919 2.08510 2.22599 2.31516
Alpha virt. eigenvalues -- 2.48457 2.57894 2.67339 2.80085 2.88470
Alpha virt. eigenvalues -- 3.03110 3.20747 3.33962 4.22739 4.54504
Alpha virt. eigenvalues -- 4.73350
Condensed to atoms (all electrons):
Mulliken atomic charges:
1
1 C -0.504410
2 C 0.210545
3 O -0.709318
4 H 0.453467
5 H 0.199632
6 H 0.184589
7 H 0.165494
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.154327
2 C 0.410177
3 O -0.255851
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 161.5469
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.6955 Y= -0.7932 Z= 0.0000 Tot= 1.0550
B after Tr= 0.802980 0.000000 2.051414
Rot= -0.368128 -0.368128 0.603723 0.603723 Ang= 223.20 deg.
Final structure in terms of initial Z-matrix:
C
C,1,R2
O,2,R3,1,A3
H,3,R4,2,A4,1,0.,0
H,2,R5,1,A5,3,180.,0
H,1,R6,2,A6,3,180.,0
H,1,R7,2,A7,3,0.,0
Variables:
R2=1.31789797
R3=1.34699984
R4=0.9483979
R5=1.07358709
R6=1.07266236
R7=1.07696467
A3=126.96837867
A4=110.32860429
A5=122.36149262
A6=120.1434941
A7=122.34753158

Test job not archived.

1|1|UNPC-DY|FOpt|RHF|6-31G(d)|C2H4O1|DY|10-Jul-2017|0||#T RHF/6-31G(d)
Opt Test||Vinyl Alcohol CCOH=0 Geom. Opt.||0,1|C,-0.01415675,0.,-0.03
37086652|C,0.0421274645,0.,1.282986874|O,1.1519499828,0.,2.0463364309|
H,1.927398363,0.,1.5003159261|H,-0.8393493298,0.,1.8958391468|H,-0.963
9218346,0.,-0.5322573854|H,0.8702430038,0.,-0.6482735321||Version=IA32
W-G09RevA.02|State=1-A'|HF=-152.8888866|RMSD=5.937e-009|RMSF=5.851e-00
5|Dipole=0.1558766,0.,-0.3846702|Quadrupole=3.0329188,-1.6919158,-1.34
1003,0.,-1.2698095,0.|PG=CS [SG(C2H4O1)]||@
THERE'S A SUCKER BORN EVERY MINUTE

-- PHINEAS TAYLOR (P.T.) BARNUM

Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Jul 10 21:25:17 2017.
File input berikut untuk 180o:

**********************************************************************

Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A")
(A') (A")
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') (A') (A')
(A') (A") (A') (A') (A") (A') (A') (A') (A') (A')
(A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -20.59241 -11.27500 -11.17573 -1.41161 -1.02457
Alpha occ. eigenvalues -- -0.81463 -0.75962 -0.62350 -0.58156 -0.57979
Alpha occ. eigenvalues -- -0.52929 -0.32706
Alpha virt. eigenvalues -- 0.20909 0.20963 0.30594 0.33522 0.36299
Alpha virt. eigenvalues -- 0.46687 0.51581 0.74529 0.77593 0.80919
Alpha virt. eigenvalues -- 0.85365 0.88818 0.94587 1.03150 1.17685
Alpha virt. eigenvalues -- 1.20931 1.22110 1.22197 1.29576 1.35009
Alpha virt. eigenvalues -- 1.49626 1.53724 1.67425 1.72655 1.75070
Alpha virt. eigenvalues -- 2.00386 2.07049 2.19644 2.24982 2.40221
Alpha virt. eigenvalues -- 2.57532 2.62863 2.67419 2.84052 2.86768
Alpha virt. eigenvalues -- 3.07804 3.21430 3.37958 4.19351 4.57533
Alpha virt. eigenvalues -- 4.75993
Condensed to atoms (all electrons):
Mulliken atomic charges:
1
1 C -0.456991
2 C 0.155762
3 O -0.685510
4 H 0.452319
5 H 0.175985
6 H 0.174344
7 H 0.184092
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.098555
2 C 0.331747
3 O -0.233192
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 155.6666
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -1.1718 Y= 1.9583 Z= 0.0000 Tot= 2.2821
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Internal Forces: Max 0.084869858 RMS 0.035686662
Step number 1 out of a maximum of 29
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
Eigenvalues --- 0.02750 0.02926 0.03015 0.03015 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.49491
Eigenvalues --- 0.49676 0.49862 0.51775 0.59506 0.61931
Eigenvalues --- 1000.000001000.000001000.000001000.00000
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.06575293 RMS(Int)= 0.00115666
Iteration 2 RMS(Cart)= 0.00152954 RMS(Int)= 0.00000123
Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 3.60D-09 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.51334 -0.01058 0.00000 -0.01651 -0.01651 2.49682
R2 1.86894 0.08263 0.00000 0.15241 0.15241 2.02135
R3 1.86705 0.08487 0.00000 0.15601 0.15601 2.02306
R4 2.49444 0.03635 0.00000 0.05469 0.05469 2.54913
R5 1.87083 0.08425 0.00000 0.15594 0.15594 2.02677
R6 1.84815 -0.03307 0.00000 -0.05872 -0.05872 1.78943
A1 2.08567 0.00067 0.00000 0.00326 0.00326 2.08893
A2 2.08480 0.00314 0.00000 0.01530 0.01530 2.10010
A3 2.11272 -0.00381 0.00000 -0.01856 -0.01856 2.09416
A4 2.08968 0.01376 0.00000 0.05186 0.05186 2.14154
A5 2.09335 0.00182 0.00000 0.01642 0.01642 2.10977
A6 2.10015 -0.01558 0.00000 -0.06828 -0.06828 2.03188
A7 1.91026 0.00898 0.00000 0.04372 0.04372 1.95398
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
D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item Value Threshold Converged?
Maximum Force 0.084870 0.000450 NO
RMS Force 0.035687 0.000300 NO
Maximum Displacement 0.128602 0.001800 NO
RMS Displacement 0.065826 0.001200 NO
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Distance matrix (angstroms):

1 2 3 4 5
1 C 0.000000
2 C 1.321262 0.000000
3 O 2.343328 1.348941 0.000000
4 H 3.130715 1.916102 0.946924 0.000000
5 H 2.085825 1.072519 2.063327 2.181707 0.000000
6 H 1.069652 2.071175 3.304091 3.985565 2.401501
7 H 1.070555 2.078520 2.599177 3.521079 3.036684
6 7
6 H 0.000000
7 H 1.853350 0.000000
Framework group CS[SG(C2H4O)]
Deg. of freedom 11
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.228840 -0.077164 0.000000
2 6 0 0.000000 0.408309 0.000000
3 8 0 -1.094883 -0.379646 0.000000
4 1 0 -1.895249 0.126397 0.000000
5 1 0 -0.173756 1.466659 0.000000
6 1 0 2.062973 0.592445 0.000000
7 1 0 1.392054 -1.135204 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 66.0701388 10.5982658 9.1332133
53 basis functions, 100 primitive gaussians, 53 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 70.8744642308 Hartrees.
NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A")
(A') (A")
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') (A') (A')
(A') (A") (A') (A') (A") (A') (A') (A') (A') (A')
(A')
Harris functional with IExCor= 205diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1
AccDes= 0.00D+00
HarFok: IExCor= 205AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
SCF Done: E(RHF) = -152.885163765 A.U. after 12 cycles
Convg = 0.2170D-08 -V/T = 2.0015
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.007172580 RMS 0.002592379
Step number 2 out of a maximum of 29
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Trust test= 8.97D-01 RLast= 2.98D-01 DXMaxT set to 5.05D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.02750 0.02931 0.03015 0.03015 0.15856
Eigenvalues --- 0.16000 0.16000 0.16213 0.22181 0.49494
Eigenvalues --- 0.49781 0.51614 0.51696 0.59736 0.62036
Eigenvalues --- 1000.000001000.000001000.000001000.00000
Quartic linear search produced a step of 0.05056.
Iteration 1 RMS(Cart)= 0.01293311 RMS(Int)= 0.00016212
Iteration 2 RMS(Cart)= 0.00013111 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.37D-09 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.49682 -0.00717 -0.00083 -0.01202 -0.01286 2.48396
R2 2.02135 0.00217 0.00771 -0.00112 0.00658 2.02793
R3 2.02306 0.00287 0.00789 0.00021 0.00810 2.03115
R4 2.54913 0.00191 0.00277 0.00114 0.00391 2.55304
R5 2.02677 0.00359 0.00788 0.00179 0.00968 2.03644
R6 1.78943 -0.00252 -0.00297 -0.00291 -0.00588 1.78355
A1 2.08893 0.00039 0.00016 0.00246 0.00263 2.09155
A2 2.10010 0.00244 0.00077 0.01559 0.01637 2.11646
A3 2.09416 -0.00283 -0.00094 -0.01805 -0.01899 2.07517
A4 2.14154 -0.00035 0.00262 -0.00329 -0.00067 2.14087
A5 2.10977 0.00231 0.00083 0.01448 0.01531 2.12508
A6 2.03188 -0.00195 -0.00345 -0.01119 -0.01464 2.01723
A7 1.95398 -0.00412 0.00221 -0.02815 -0.02594 1.92804
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
D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item Value Threshold Converged?
Maximum Force 0.007173 0.000450 NO
RMS Force 0.002592 0.000300 NO
Maximum Displacement 0.036050 0.001800 NO
RMS Displacement 0.012943 0.001200 NO
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Distance matrix (angstroms):

1 2 3 4 5
1 C 0.000000
2 C 1.314457 0.000000
3 O 2.338772 1.351009 0.000000
4 H 3.110892 1.899420 0.943815 0.000000
5 H 2.092897 1.077640 2.060029 2.148123 0.000000
6 H 1.073135 2.069555 3.304727 3.967739 2.415623
7 H 1.074839 2.085559 2.610588 3.523990 3.052617
6 7
6 H 0.000000
7 H 1.849792 0.000000
Framework group CS[SG(C2H4O)]
Deg. of freedom 11
 Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.224475 -0.070565 0.000000
2 6 0 0.000000 0.407408 0.000000
3 8 0 -1.092797 -0.386959 0.000000
4 1 0 -1.879670 0.134211 0.000000
5 1 0 -0.195180 1.467225 0.000000
6 1 0 2.060344 0.602445 0.000000
7 1 0 1.410031 -1.129266 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 65.8605839 10.6356619 9.1569318
53 basis functions, 100 primitive gaussians, 53 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 70.9310461012 Hartrees.
NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A')
(A') (A")
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') (A') (A')
(A') (A") (A') (A') (A") (A') (A') (A') (A') (A')
(A')
Harris functional with IExCor= 205diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1
AccDes= 0.00D+00
HarFok: IExCor= 205AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
SCF Done: E(RHF) = -152.885373471 A.U. after 10 cycles
Convg = 0.8225D-08 -V/T = 2.0014
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.002745529 RMS 0.000851133
Step number 3 out of a maximum of 29
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Trust test= 9.80D-01 RLast= 4.66D-02 DXMaxT set to 5.05D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.02750 0.02933 0.03015 0.03015 0.13528
Eigenvalues --- 0.16000 0.16091 0.18297 0.22635 0.47834
Eigenvalues --- 0.49735 0.49836 0.52661 0.58758 0.67671
Eigenvalues --- 1000.000001000.000001000.000001000.00000
Quartic linear search produced a step of -0.07029.
Iteration 1 RMS(Cart)= 0.00371279 RMS(Int)= 0.00000460
Iteration 2 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 4.23D-11 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.48396 0.00102 0.00090 -0.00013 0.00077 2.48474
R2 2.02793 -0.00020 -0.00046 0.00038 -0.00008 2.02785
R3 2.03115 -0.00051 -0.00057 0.00001 -0.00056 2.03059
R4 2.55304 0.00275 -0.00027 0.00462 0.00434 2.55738
R5 2.03644 -0.00042 -0.00068 0.00038 -0.00030 2.03615
R6 1.78355 0.00134 0.00041 0.00166 0.00207 1.78562
A1 2.09155 0.00063 -0.00018 0.00404 0.00386 2.09541
A2 2.11646 0.00021 -0.00115 0.00340 0.00225 2.11871
A3 2.07517 -0.00084 0.00133 -0.00744 -0.00610 2.06907
A4 2.14087 0.00047 0.00005 0.00181 0.00186 2.14273
A5 2.12508 -0.00039 -0.00108 0.00015 -0.00093 2.12415
A6 2.01723 -0.00008 0.00103 -0.00196 -0.00093 2.01631
A7 1.92804 0.00118 0.00182 0.00326 0.00508 1.93312
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
D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item Value Threshold Converged?
Maximum Force 0.002746 0.000450 NO
RMS Force 0.000851 0.000300 NO
Maximum Displacement 0.008857 0.001800 NO
RMS Displacement 0.003712 0.001200 NO
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Distance matrix (angstroms):

1 2 3 4 5
1 C 0.000000
2 C 1.314867 0.000000
3 O 2.342343 1.353308 0.000000
4 H 3.117115 1.905466 0.944911 0.000000
5 H 2.092598 1.077483 2.061338 2.154364 0.000000
6 H 1.073091 2.072161 3.309493 3.976289 2.418649
7 H 1.074543 2.086977 2.616417 3.531403 3.053053
6 7
6 H 0.000000
7 H 1.846158 0.000000
Framework group CS[SG(C2H4O)]
Deg. of freedom 11
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.226011 -0.067768 0.000000
2 6 0 0.000000 0.407389 0.000000
3 8 0 -1.094209 -0.388947 0.000000
4 1 0 -1.884928 0.128374 0.000000
5 1 0 -0.196730 1.466760 0.000000
6 1 0 2.062812 0.604012 0.000000
7 1 0 1.416453 -1.125300 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 65.9562052 10.5989777 9.1315614
53 basis functions, 100 primitive gaussians, 53 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 70.8562929878 Hartrees.
NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A')
(A') (A")
 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') (A') (A')
(A') (A") (A') (A') (A") (A') (A') (A') (A') (A')
(A')
SCF Done: E(RHF) = -152.885388871 A.U. after 10 cycles
Convg = 0.1860D-08 -V/T = 2.0015
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000336549 RMS 0.000153065
Step number 4 out of a maximum of 29
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Trust test= 9.85D-01 RLast= 1.06D-02 DXMaxT set to 5.05D-01
Eigenvalues --- 0.02750 0.02933 0.03015 0.03015 0.13065
Eigenvalues --- 0.15939 0.16001 0.18566 0.24801 0.48811
Eigenvalues --- 0.49649 0.49821 0.52937 0.55520 0.66353
Eigenvalues --- 1000.000001000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3
RFO step: Lambda=-7.80714620D-07.
DIIS coeffs: 0.98701 0.01299
Iteration 1 RMS(Cart)= 0.00056260 RMS(Int)= 0.00000025
Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.73D-11 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.48474 0.00001 -0.00001 0.00011 0.00010 2.48484
R2 2.02785 -0.00016 0.00000 -0.00026 -0.00026 2.02759
R3 2.03059 -0.00022 0.00001 -0.00040 -0.00040 2.03020
R4 2.55738 0.00019 -0.00006 0.00057 0.00052 2.55790
R5 2.03615 -0.00034 0.00000 -0.00064 -0.00063 2.03552
R6 1.78562 -0.00002 -0.00003 0.00008 0.00006 1.78568
A1 2.09541 0.00003 -0.00005 0.00039 0.00034 2.09575
A2 2.11871 0.00004 -0.00003 0.00035 0.00032 2.11903
A3 2.06907 -0.00007 0.00008 -0.00074 -0.00066 2.06841
A4 2.14273 -0.00029 -0.00002 -0.00114 -0.00117 2.14156
A5 2.12415 0.00004 0.00001 -0.00009 -0.00008 2.12407
A6 2.01631 0.00025 0.00001 0.00123 0.00124 2.01755
A7 1.93312 -0.00025 -0.00007 -0.00105 -0.00111 1.93201
 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
D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item Value Threshold Converged?
Maximum Force 0.000337 0.000450 YES
RMS Force 0.000153 0.000300 YES
Maximum Displacement 0.000867 0.001800 YES
RMS Displacement 0.000563 0.001200 YES
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3149 -DE/DX = 0.0 !
! R2 R(1,6) 1.0731 -DE/DX = -0.0002 !
! R3 R(1,7) 1.0745 -DE/DX = -0.0002 !
! R4 R(2,3) 1.3533 -DE/DX = 0.0002 !
! R5 R(2,5) 1.0775 -DE/DX = -0.0003 !
! R6 R(3,4) 0.9449 -DE/DX = 0.0 !
! A1 A(2,1,6) 120.0582 -DE/DX = 0.0 !
! A2 A(2,1,7) 121.393 -DE/DX = 0.0 !
! A3 A(6,1,7) 118.5488 -DE/DX = -0.0001 !
! A4 A(1,2,3) 122.7694 -DE/DX = -0.0003 !
! A5 A(1,2,5) 121.7048 -DE/DX = 0.0 !
! A6 A(3,2,5) 115.5258 -DE/DX = 0.0003 !
! A7 A(2,3,4) 110.7595 -DE/DX = -0.0002 !
! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 !
! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 !
! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 !
! D4 D(7,1,2,5) 180.0 -DE/DX = 0.0 !
! D5 D(1,2,3,4) 180.0 -DE/DX = 0.0 !
! D6 D(5,2,3,4) 0.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Distance matrix (angstroms):

1 2 3 4 5
1 C 0.000000
2 C 1.314867 0.000000
3 O 2.342343 1.353308 0.000000
4 H 3.117115 1.905466 0.944911 0.000000
5 H 2.092598 1.077483 2.061338 2.154364 0.000000
6 H 1.073091 2.072161 3.309493 3.976289 2.418649
7 H 1.074543 2.086977 2.616417 3.531403 3.053053
6 7
6 H 0.000000
7 H 1.846158 0.000000
Framework group CS[SG(C2H4O)]
Deg. of freedom 11
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.226011 -0.067768 0.000000
2 6 0 0.000000 0.407389 0.000000
3 8 0 -1.094209 -0.388947 0.000000
4 1 0 -1.884928 0.128374 0.000000
5 1 0 -0.196730 1.466760 0.000000
6 1 0 2.062812 0.604012 0.000000
7 1 0 1.416453 -1.125300 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 65.9562052 10.5989777 9.1315614

**********************************************************************

Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A')
(A') (A")
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') (A') (A')
(A') (A") (A') (A') (A") (A') (A') (A') (A') (A')
(A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -20.58700 -11.28927 -11.20212 -1.40202 -1.02340
Alpha occ. eigenvalues -- -0.79543 -0.74140 -0.61897 -0.57178 -0.56759
Alpha occ. eigenvalues -- -0.51274 -0.33950
Alpha virt. eigenvalues -- 0.20930 0.21305 0.29182 0.30951 0.34304
Alpha virt. eigenvalues -- 0.47451 0.51508 0.72383 0.76924 0.82251
Alpha virt. eigenvalues -- 0.83912 0.88511 0.95018 1.05162 1.13753
Alpha virt. eigenvalues -- 1.15934 1.21746 1.22450 1.23615 1.34539
Alpha virt. eigenvalues -- 1.47040 1.49379 1.66911 1.73283 1.73489
Alpha virt. eigenvalues -- 2.00491 2.07400 2.13638 2.21980 2.31384
Alpha virt. eigenvalues -- 2.54808 2.60393 2.60466 2.83818 2.86668
Alpha virt. eigenvalues -- 3.04520 3.18883 3.34291 4.18517 4.54793
Alpha virt. eigenvalues -- 4.72957
Condensed to atoms (all electrons):
Mulliken atomic charges:
1
1 C -0.467216
2 C 0.178683
3 O -0.704673
4 H 0.454835
5 H 0.173063
6 H 0.176955
7 H 0.188352
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.101908
2 C 0.351747
3 O -0.249839
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 161.9799
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.9806 Y= 1.8504 Z= 0.0000 Tot= 2.0942
B after Tr= 0.730962 0.000000 2.177522
Rot= -0.395058 -0.395058 0.586455 0.586455 Ang= 226.54 deg.
Final structure in terms of initial Z-matrix:
C
C,1,R2
O,2,R3,1,A3
H,3,R4,2,A4,1,180.,0
H,2,R5,1,A5,3,180.,0
H,1,R6,2,A6,3,180.,0
H,1,R7,2,A7,3,0.,0
Variables:
R2=1.31486704
R3=1.35330792
R4=0.94491122
R5=1.07748313
R6=1.07309087
R7=1.07454323
A3=122.76940299
A4=110.75954662
A5=121.70475471
A6=120.05819198
A7=121.39298679

Test job not archived.

1|1|UNPC-DY|FOpt|RHF|6-31G(d)|C2H4O1|DY|10-Jul-2017|0||#T RHF/6-31G(d)
Opt Test||Vinyl Alcohol CCOH=180 Geom. Opt.||0,1|C,0.0076377375,0.,0.
0006089707|C,0.0178302226,0.,1.3154365052|O,1.1614108615,0.,2.03908396
18|H,0.9719640516,0.,2.9648091452|H,-0.8944403542,0.,1.8887883153|H,-0
.9252793596,0.,-0.5296642643|H,0.9205170193,0.,-0.5662195502||Version=
IA32W-G09RevA.02|State=1-A'|HF=-152.8853889|RMSD=1.860e-009|RMSF=2.371
e-004|Dipole=-0.534563,0.,0.626973|Quadrupole=-0.9987518,-2.3024343,3.
3011861,0.,-0.4246334,0.|PG=CS [SG(C2H4O1)]||@

ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE,
BUT IN SAYING WHAT YOU THINK YOUR SELF.

-- JAMES F. STEPHEN
Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Jul 10 21:33:23 2017.
File input berikutuntukasetaldehid:
**********************************************************************

Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A')
(A") (A')
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") (A') (A')
(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
(A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -20.56953 -11.34225 -11.24081 -1.38507 -1.01433
Alpha occ. eigenvalues -- -0.80517 -0.66748 -0.61666 -0.60395 -0.55993
Alpha occ. eigenvalues -- -0.50017 -0.42182
Alpha virt. eigenvalues -- 0.15192 0.24896 0.27636 0.30042 0.30791
Alpha virt. eigenvalues -- 0.41193 0.44187 0.74175 0.75815 0.78359
Alpha virt. eigenvalues -- 0.80467 0.90272 0.96041 0.97248 1.10705
Alpha virt. eigenvalues -- 1.12006 1.13528 1.18527 1.21371 1.29373
Alpha virt. eigenvalues -- 1.35152 1.47485 1.67299 1.71960 1.80828
Alpha virt. eigenvalues -- 1.98335 2.09388 2.10189 2.13298 2.36702
Alpha virt. eigenvalues -- 2.36843 2.48315 2.63232 2.67540 2.85791
Alpha virt. eigenvalues -- 2.90512 3.18465 3.30371 4.21558 4.47621
Alpha virt. eigenvalues -- 4.75086
Condensed to atoms (all electrons):
Mulliken atomic charges:
1
1 C -0.582454
2 C 0.329400
3 H 0.207797
4 H 0.189929
5 H 0.189929
6 O -0.483250
7 H 0.148649
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.005201
2 C 0.478049
6 O -0.483250
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 170.7289
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -3.1298 Y= -0.1831 Z= 0.0000 Tot= 3.1351
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Internal Forces: Max 0.063137062 RMS 0.014832351
Step number 1 out of a maximum of 31
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
Eigenvalues --- 0.00237 0.00237 0.07047 0.07182 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.28519
Eigenvalues --- 0.33682 0.34813 0.35994 0.35994 0.95383
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.03115299 RMS(Int)= 0.00016742
Iteration 2 RMS(Cart)= 0.00019800 RMS(Int)= 0.00002437
Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002437
ClnCor: largest displacement from symmetrization is 2.71D-11 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91018 -0.02177 0.00000 -0.07465 -0.07465 2.83553
R2 2.05980 -0.00589 0.00000 -0.01660 -0.01660 2.04320
R3 2.04090 0.00430 0.00000 0.01175 0.01175 2.05265
R4 2.04090 0.00430 0.00000 0.01175 0.01175 2.05265
R5 2.30547 -0.06314 0.00000 -0.06575 -0.06575 2.23971
R6 2.07870 -0.00577 0.00000 -0.01682 -0.01682 2.06187
A1 1.92859 -0.00182 0.00000 -0.00878 -0.00880 1.91979
A2 1.91812 -0.00108 0.00000 -0.00755 -0.00759 1.91053
A3 1.91812 -0.00108 0.00000 -0.00755 -0.00759 1.91053
A4 1.90618 0.00189 0.00000 0.01340 0.01339 1.91957
A5 1.90618 0.00189 0.00000 0.01340 0.01339 1.91957
A6 1.88607 0.00029 0.00000 -0.00252 -0.00260 1.88348
A7 2.16944 -0.00094 0.00000 -0.00416 -0.00416 2.16529
A8 1.99317 0.00493 0.00000 0.02885 0.02885 2.02202
A9 2.12058 -0.00398 0.00000 -0.02469 -0.02469 2.09588
D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D3 2.10487 0.00048 0.00000 0.00617 0.00614 2.11101
D4 -1.03673 0.00048 0.00000 0.00617 0.00614 -1.03058
D5 -2.10487 -0.00048 0.00000 -0.00617 -0.00614 -2.11101
D6 1.03673 -0.00048 0.00000 -0.00617 -0.00614 1.03058
Item Value Threshold Converged?
Maximum Force 0.063137 0.000450 NO
RMS Force 0.014832 0.000300 NO
Maximum Displacement 0.085378 0.001800 NO
RMS Displacement 0.031181 0.001200 NO
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Distance matrix (angstroms):

1 2 3 4 5
1 C 0.000000
2 C 1.500497 0.000000
3 H 1.081215 2.128393 0.000000
4 H 1.086218 2.125466 1.775276 0.000000
5 H 1.086218 2.125466 1.775276 1.756592 0.000000
6 O 2.376618 1.185206 2.534269 3.070724 3.070724
7 H 2.206767 1.091097 3.081476 2.538893 2.538893
6 7
6 O 0.000000
7 H 1.972742 0.000000
Framework group CS[SG(C2H2O),X(H2)]
Deg. of freedom 10
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.919705 -0.720916 0.000000
2 6 0 0.000000 0.464678 0.000000
3 1 0 -0.343516 -1.635811 0.000000
4 1 0 -1.557754 -0.684063 0.878296
5 1 0 -1.557754 -0.684063 -0.878296
6 8 0 1.182682 0.387364 0.000000
7 1 0 -0.484202 1.442451 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 57.8729106 10.3751952 9.3014908
53 basis functions, 100 primitive gaussians, 53 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 70.4855433553 Hartrees.
NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.02D+00 NAtFMM= 80 NAOKFM=F Big=F
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A')
(A") (A')
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") (A') (A')
(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
(A')
Harris functional with IExCor= 205diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1
AccDes= 0.00D+00
HarFok: IExCor= 205AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
SCF Done: E(RHF) = -152.915892409 A.U. after 10 cycles
Convg = 0.6746D-08 -V/T = 2.0014
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.006431736 RMS 0.001859446
Step number 2 out of a maximum of 31
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Trust test= 9.04D-01 RLast= 1.14D-01 DXMaxT set to 3.41D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00237 0.00237 0.07121 0.07270 0.15897
Eigenvalues --- 0.16000 0.16000 0.16412 0.22019 0.29670
Eigenvalues --- 0.34219 0.34906 0.35916 0.35994 1.00869
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
Quartic linear search produced a step of -0.10001.
Iteration 1 RMS(Cart)= 0.00659124 RMS(Int)= 0.00002126
Iteration 2 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000618
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000618
ClnCor: largest displacement from symmetrization is 3.04D-11 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.83553 0.00302 0.00747 -0.00025 0.00721 2.84274
R2 2.04320 0.00016 0.00166 -0.00169 -0.00003 2.04317
R3 2.05265 0.00022 -0.00118 0.00205 0.00087 2.05353
R4 2.05265 0.00022 -0.00118 0.00205 0.00087 2.05353
R5 2.23971 0.00643 0.00658 -0.00160 0.00498 2.24469
R6 2.06187 0.00292 0.00168 0.00566 0.00735 2.06922
A1 1.91979 0.00022 0.00088 0.00112 0.00198 1.92177
A2 1.91053 0.00140 0.00076 0.00615 0.00691 1.91743
A3 1.91053 0.00140 0.00076 0.00615 0.00691 1.91743
A4 1.91957 -0.00065 -0.00134 -0.00054 -0.00189 1.91768
A5 1.91957 -0.00065 -0.00134 -0.00054 -0.00189 1.91768
A6 1.88348 -0.00173 0.00026 -0.01250 -0.01224 1.87123
A7 2.16529 0.00154 0.00042 0.00573 0.00615 2.17143
A8 2.02202 -0.00175 -0.00289 -0.00443 -0.00731 2.01470
A9 2.09588 0.00021 0.00247 -0.00130 0.00117 2.09705
D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D3 2.11101 0.00023 -0.00061 0.00396 0.00335 2.11436
D4 -1.03058 0.00023 -0.00061 0.00396 0.00335 -1.02723
D5 -2.11101 -0.00023 0.00061 -0.00396 -0.00335 -2.11436
D6 1.03058 -0.00023 0.00061 -0.00396 -0.00335 1.02723
Item Value Threshold Converged?
Maximum Force 0.006432 0.000450 NO
RMS Force 0.001859 0.000300 NO
Maximum Displacement 0.018150 0.001800 NO
RMS Displacement 0.006589 0.001200 NO
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Distance matrix (angstroms):

1 2 3 4 5
1 C 0.000000
2 C 1.504313 0.000000
3 H 1.081202 2.133158 0.000000
4 H 1.086680 2.134142 1.774468 0.000000
5 H 1.086680 2.134142 1.774468 1.749478 0.000000
6 O 2.386148 1.187841 2.547621 3.084959 3.084959
7 H 2.208347 1.094984 3.085738 2.543665 2.543665
6 7
6 O 0.000000
7 H 1.979040 0.000000
Framework group CS[SG(C2H2O),X(H2)]
Deg. of freedom 10
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.920027 -0.726302 0.000000
2 6 0 0.000000 0.463869 0.000000
3 1 0 -0.344108 -1.641351 0.000000
4 1 0 -1.564023 -0.695108 0.874739
5 1 0 -1.564023 -0.695108 -0.874739
6 8 0 1.185883 0.395682 0.000000
7 1 0 -0.494748 1.440708 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 58.0498369 10.2893254 9.2326647
53 basis functions, 100 primitive gaussians, 53 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 70.3059866728 Hartrees.
NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.02D+00 NAtFMM= 80 NAOKFM=F Big=F
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A')
(A") (A')
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') (A') (A")
(A') (A') (A") (A') (A') (A") (A') (A') (A') (A')
(A')
SCF Done: E(RHF) = -152.915963929 A.U. after 9 cycles
Convg = 0.9675D-08 -V/T = 2.0016
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000435961 RMS 0.000178878
Step number 3 out of a maximum of 31
All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
Trust test= 9.45D-01 RLast= 2.29D-02 DXMaxT set to 3.41D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00237 0.00237 0.06958 0.07060 0.15478
Eigenvalues --- 0.16000 0.16012 0.16655 0.22650 0.30777
Eigenvalues --- 0.34221 0.34924 0.35922 0.35994 1.04511
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
Quartic linear search produced a step of -0.00766.
Iteration 1 RMS(Cart)= 0.00131300 RMS(Int)= 0.00000142
Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000022
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022
ClnCor: largest displacement from symmetrization is 7.65D-12 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.84274 -0.00011 -0.00006 -0.00017 -0.00023 2.84251
R2 2.04317 0.00027 0.00000 0.00077 0.00077 2.04395
R3 2.05353 -0.00006 -0.00001 -0.00014 -0.00015 2.05338
R4 2.05353 -0.00006 -0.00001 -0.00014 -0.00015 2.05338
R5 2.24469 -0.00019 -0.00004 -0.00007 -0.00011 2.24459
R6 2.06922 0.00017 -0.00006 0.00072 0.00066 2.06988
A1 1.92177 0.00040 -0.00002 0.00275 0.00273 1.92450
A2 1.91743 -0.00012 -0.00005 -0.00068 -0.00073 1.91670
A3 1.91743 -0.00012 -0.00005 -0.00068 -0.00073 1.91670
A4 1.91768 -0.00010 0.00001 -0.00049 -0.00047 1.91721
A5 1.91768 -0.00010 0.00001 -0.00049 -0.00047 1.91721
A6 1.87123 0.00005 0.00009 -0.00052 -0.00043 1.87080
A7 2.17143 -0.00028 -0.00005 -0.00107 -0.00112 2.17032
A8 2.01470 -0.00016 0.00006 -0.00142 -0.00137 2.01334
A9 2.09705 0.00044 -0.00001 0.00249 0.00249 2.09953
D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D3 2.11436 0.00005 -0.00003 0.00072 0.00070 2.11506
D4 -1.02723 0.00005 -0.00003 0.00072 0.00070 -1.02654
D5 -2.11436 -0.00005 0.00003 -0.00072 -0.00070 -2.11506
D6 1.02723 -0.00005 0.00003 -0.00072 -0.00070 1.02654
Item Value Threshold Converged?
Maximum Force 0.000436 0.000450 YES
RMS Force 0.000179 0.000300 YES
Maximum Displacement 0.003494 0.001800 NO
RMS Displacement 0.001313 0.001200 NO
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.504193 0.000000
3 H 1.081610 2.135312 0.000000
4 H 1.086602 2.133452 1.774444 0.000000
5 H 1.086602 2.133452 1.774444 1.749076 0.000000
6 O 2.385299 1.187785 2.549268 3.083927 3.083927
7 H 2.207593 1.095333 3.087156 2.541708 2.541708
6 7
6 O 0.000000
7 H 1.980699 0.000000
Framework group CS[SG(C2H2O),X(H2)]
Deg. of freedom 10
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.919487 -0.726155 0.000000
2 6 0 0.000000 0.464282 0.000000
3 1 0 -0.345493 -1.642894 0.000000
4 1 0 -1.563585 -0.694166 0.874538
5 1 0 -1.563585 -0.694166 -0.874538
6 8 0 1.185776 0.395238 0.000000
7 1 0 -0.496624 1.440560 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 57.9805117 10.2955429 9.2356739
53 basis functions, 100 primitive gaussians, 53 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 70.3085174666 Hartrees.
NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.02D+00 NAtFMM= 80 NAOKFM=F Big=F
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A')
(A") (A')
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') (A') (A")
(A') (A') (A") (A') (A') (A") (A') (A') (A') (A')
(A')
SCF Done: E(RHF) = -152.915965413 A.U. after 8 cycles
Convg = 0.6425D-08 -V/T = 2.0016
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000181442 RMS 0.000065283
Step number 4 out of a maximum of 31
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Trust test= 8.55D-01 RLast= 4.64D-03 DXMaxT set to 3.41D-01
Eigenvalues --- 0.00237 0.00237 0.06907 0.07043 0.14027
Eigenvalues --- 0.15947 0.16000 0.16492 0.26242 0.31374
Eigenvalues --- 0.34597 0.35445 0.35994 0.37275 1.05009
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3
RFO step: Lambda=-1.39017250D-07.
DIIS coeffs: 0.87353 0.12647
Iteration 1 RMS(Cart)= 0.00027753 RMS(Int)= 0.00000007
Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003
ClnCor: largest displacement from symmetrization is 2.81D-12 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.84251 0.00000 0.00003 -0.00004 -0.00002 2.84250
R2 2.04395 -0.00005 -0.00010 0.00000 -0.00010 2.04385
R3 2.05338 0.00003 0.00002 0.00005 0.00007 2.05345
R4 2.05338 0.00003 0.00002 0.00005 0.00007 2.05345
R5 2.24459 -0.00017 0.00001 -0.00018 -0.00016 2.24442
R6 2.06988 -0.00008 -0.00008 -0.00009 -0.00017 2.06971
A1 1.92450 -0.00001 -0.00035 0.00038 0.00004 1.92454
A2 1.91670 0.00000 0.00009 -0.00010 -0.00001 1.91669
A3 1.91670 0.00000 0.00009 -0.00010 -0.00001 1.91669
A4 1.91721 0.00000 0.00006 -0.00012 -0.00006 1.91715
A5 1.91721 0.00000 0.00006 -0.00012 -0.00006 1.91715
A6 1.87080 0.00001 0.00005 0.00004 0.00010 1.87090
A7 2.17032 0.00018 0.00014 0.00052 0.00066 2.17098
A8 2.01334 -0.00008 0.00017 -0.00053 -0.00036 2.01298
A9 2.09953 -0.00010 -0.00031 0.00001 -0.00031 2.09923
D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
 D3 2.11506 -0.00001 -0.00009 0.00003 -0.00006 2.11500
D4 -1.02654 -0.00001 -0.00009 0.00003 -0.00006 -1.02659
D5 -2.11506 0.00001 0.00009 -0.00003 0.00006 -2.11500
D6 1.02654 0.00001 0.00009 -0.00003 0.00006 1.02659
Item Value Threshold Converged?
Maximum Force 0.000181 0.000450 YES
RMS Force 0.000065 0.000300 YES
Maximum Displacement 0.000786 0.001800 YES
RMS Displacement 0.000278 0.001200 YES
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5042 -DE/DX = 0.0 !
! R2 R(1,3) 1.0816 -DE/DX = -0.0001 !
! R3 R(1,4) 1.0866 -DE/DX = 0.0 !
! R4 R(1,5) 1.0866 -DE/DX = 0.0 !
! R5 R(2,6) 1.1878 -DE/DX = -0.0002 !
! R6 R(2,7) 1.0953 -DE/DX = -0.0001 !
! A1 A(2,1,3) 110.266 -DE/DX = 0.0 !
! A2 A(2,1,4) 109.8189 -DE/DX = 0.0 !
! A3 A(2,1,5) 109.8189 -DE/DX = 0.0 !
! A4 A(3,1,4) 109.8478 -DE/DX = 0.0 !
! A5 A(3,1,5) 109.8478 -DE/DX = 0.0 !
! A6 A(4,1,5) 107.1892 -DE/DX = 0.0 !
! A7 A(1,2,6) 124.3499 -DE/DX = 0.0002 !
! A8 A(1,2,7) 115.3557 -DE/DX = -0.0001 !
! A9 A(6,2,7) 120.2945 -DE/DX = -0.0001 !
! D1 D(3,1,2,6) 0.0 -DE/DX = 0.0 !
! D2 D(3,1,2,7) 180.0 -DE/DX = 0.0 !
! D3 D(4,1,2,6) 121.1838 -DE/DX = 0.0 !
! D4 D(4,1,2,7) -58.8162 -DE/DX = 0.0 !
! D5 D(5,1,2,6) -121.1838 -DE/DX = 0.0 !
! D6 D(5,1,2,7) 58.8162 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Distance matrix (angstroms):

1 2 3 4 5
1 C 0.000000
2 C 1.504193 0.000000
3 H 1.081610 2.135312 0.000000
4 H 1.086602 2.133452 1.774444 0.000000
5 H 1.086602 2.133452 1.774444 1.749076 0.000000
6 O 2.385299 1.187785 2.549268 3.083927 3.083927
7 H 2.207593 1.095333 3.087156 2.541708 2.541708
6 7
6 O 0.000000
7 H 1.980699 0.000000
Framework group CS[SG(C2H2O),X(H2)]
Deg. of freedom 10
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.919487 -0.726155 0.000000
2 6 0 0.000000 0.464282 0.000000
3 1 0 -0.345493 -1.642894 0.000000
4 1 0 -1.563585 -0.694166 0.874538
5 1 0 -1.563585 -0.694166 -0.874538
6 8 0 1.185776 0.395238 0.000000
7 1 0 -0.496624 1.440560 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 57.9805117 10.2955429 9.2356739

**********************************************************************

Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A')
(A") (A')
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') (A') (A")
(A') (A') (A") (A') (A') (A") (A') (A') (A') (A')
(A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -20.56578 -11.33250 -11.23649 -1.40602 -1.01970
Alpha occ. eigenvalues -- -0.80176 -0.67663 -0.62571 -0.60602 -0.56172
Alpha occ. eigenvalues -- -0.50712 -0.41970
Alpha virt. eigenvalues -- 0.16295 0.24950 0.28097 0.30490 0.30670
Alpha virt. eigenvalues -- 0.42162 0.44903 0.74406 0.75945 0.79386
Alpha virt. eigenvalues -- 0.80267 0.91001 0.97681 0.99627 1.10929
Alpha virt. eigenvalues -- 1.12037 1.12773 1.19723 1.21134 1.29401
Alpha virt. eigenvalues -- 1.35483 1.48117 1.67065 1.73428 1.81745
Alpha virt. eigenvalues -- 1.98334 2.10954 2.12784 2.14507 2.38640
Alpha virt. eigenvalues -- 2.39692 2.50592 2.64406 2.70607 2.91938
Alpha virt. eigenvalues -- 2.94520 3.23305 3.34564 4.25052 4.49632
Alpha virt. eigenvalues -- 4.75796
Condensed to atoms (all electrons):
Mulliken atomic charges:
1
1 C -0.586402
2 C 0.332105
3 H 0.207958
4 H 0.187794
5 H 0.187794
6 O -0.466385
7 H 0.137135
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.002855
2 C 0.469240
6 O -0.466385
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 165.5786
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -2.9730 Y= -0.2168 Z= 0.0000 Tot= 2.9809
B after Tr= 0.554830 0.000000 2.199482
Rot= 0.669088 -0.669088 0.228738 -0.228738 Ang= 96.01 deg.
Final structure in terms of initial Z-matrix:
C
C,1,R2
H,1,R3,2,A3
H,1,R4,2,A4,3,D4,0
H,1,R4,2,A4,3,-D4,0
O,2,R6,1,A6,3,0.,0
H,2,R7,1,A7,3,180.,0
Variables:
R2=1.50419276
R3=1.08160963
R4=1.08660166
R6=1.18778466
R7=1.0953331
A3=110.26598011
A4=109.81885932
A6=124.34989361
A7=115.355654
D4=121.18383034

Test job not archived.

1|1|UNPC-DY|FOpt|RHF|6-31G(d)|C2H4O1|DY|10-Jul-2017|0||#T RHF/6-31G(d)
Opt Test||Acetaldehyde Geom. Opt.||0,1|C,0.008290598,0.,0.0144673345|
C,0.0038829912,0.,1.5186536408|H,1.0240363705,0.,-0.357204458|H,-0.519
9294805,-0.8745381705,-0.3554917378|H,-0.5199294805,0.8745381705,-0.35
54917378|O,0.9825585807,0.,2.19172606|H,-0.9873035964,0.,1.9848121412|
|Version=IA32W-G09RevA.02|State=1-A'|HF=-152.9159654|RMSD=6.425e-009|R
MSF=7.323e-005|Dipole=-0.8712555,0.,-0.7850371|Quadrupole=0.0284346,0.
8703998,-0.8988343,0.,-1.4509756,0.|PG=CS [SG(C2H2O1),X(H2)]||@

WE THE UNWILLING
LED BY THE UNQUALIFIED
HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE
THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING.

-- ANONYMOUS
Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Jul 10 21:37:40 2017.
Analisis
Tiga bentuk konformer diatas menggambarkan minima pada permukaan energi potensial.
Perbedaan energinya bisa dilihat pada data dibawah:
SCF Done: E(RHF) = -152.887931340 A.U. after 12 cycles
SCF Done: E(RHF) = -152.888865580 A.U. after 10 cycles
SCF Done: E(RHF) = -152.888885747 A.U. after 9 cycles
SCF Done: E(RHF) = -152.888886562 A.U. after 8 cycles
SCF Done: E(RHF) = -152.885163765 A.U. after 12 cycles
SCF Done: E(RHF) = -152.885388871 A.U. after 10 cycles
SCF Done: E(RHF) = -152.885373471 A.U. after 10 cycles
SCF Done: E(RHF) = -152.885388871 A.U. after 10 cycles
SCF Done: E(RHF) = -152.915892409 A.U. after 10 cycles
SCF Done: E(RHF) = -152.915963929 A.U. after 9 cycles
SCF Done: E(RHF) = -152.915965413 A.U. after 8 cycles
Bisa disimpulkan bahwa perbedaan energinya tidak berubah secara signifikan dari ketiga
konformer tersebut.