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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2018-06-13 20:29:11
- kunalsharma05
- Member
- Registered: 2018-06-13
- Posts: 2
[SOLVED] Printing full &scf while performing Geometry optimization
Hello!
So I was performing a simple Geometry Optimization using the following input file:
&gateway
coord
20
C 0.27867948 -1.36683162 0.00000000
C 1.32303041 -0.44173575 0.00000000
C 1.04434506 0.92484978 0.00000000
C -0.27867948 1.36683162 0.00000000
C -1.32303041 0.44173575 0.00000000
C -1.04434506 -0.92484978 0.00000000
H 2.36595443 -0.79037726 0.00000000
H 1.86746094 1.65407997 0.00000000
H -2.36595443 0.79037726 0.00000000
H -1.86746094 -1.65407997 0.00000000
C -0.58659169 2.87589931 0.00000000
C 0.36350188 3.80076420 0.00000000
H -1.65647768 3.12394312 0.00000000
H 0.14429560 4.87693235 0.00000000
H 1.43338788 3.55272039 0.00000000
C 0.58659169 -2.87589931 0.00000000
C -0.36350188 -3.80076420 0.00000000
H 1.65647768 -3.12394312 0.00000000
H -0.14429560 -4.87693235 0.00000000
H -1.43338788 -3.55272039 0.00000000
basis = sto-3g
group = nosym
>>> Do while
&seward
&scf
ksdft = b3lyp
&slapaf
>>> EndDoFor each iteration of the loop, &seward, &scf and &slapaf are performed but the results of each &scf are NOT printed for every iteration. They are only printed for the initial structure and the final (optimized) structure. I need help in figuring out how we can print the &scf results (something like following section) for each coordinates obtained in the loop while geometry optimization is being performed.
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SCF
only a single process is used
available to each process: 2.0 GB of memory, 1 thread
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
###############################################################################
###############################################################################
### ###
### ###
### Minimized-density-differences option turned off! ###
### ###
### ###
###############################################################################
###############################################################################
++ Input section:
--------------
Header of the integral files:
Integrals generated by seward 4.2.0 , Thu Jun 14 00:24:26 2018
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 C1 0.27867948 -1.36683162 0.00000000
2 C2 1.32303041 -0.44173575 0.00000000
3 C3 1.04434506 0.92484978 0.00000000
4 C4 -0.27867948 1.36683162 0.00000000
5 C5 -1.32303041 0.44173575 0.00000000
6 C6 -1.04434506 -0.92484978 0.00000000
7 H7 2.36595443 -0.79037726 0.00000000
8 H8 1.86746094 1.65407997 0.00000000
9 H9 -2.36595443 0.79037726 0.00000000
10 H10 -1.86746094 -1.65407997 0.00000000
11 C11 -0.58659169 2.87589931 0.00000000
12 C12 0.36350188 3.80076420 0.00000000
13 H13 -1.65647768 3.12394312 0.00000000
14 H14 0.14429560 4.87693235 0.00000000
15 H15 1.43338788 3.55272039 0.00000000
16 C16 0.58659169 -2.87589931 0.00000000
17 C17 -0.36350188 -3.80076420 0.00000000
18 H18 1.65647768 -3.12394312 0.00000000
19 H19 -0.14429560 -4.87693235 0.00000000
20 H20 -1.43338788 -3.55272039 0.00000000
-----------------------------------------------------
Nuclear repulsion energy = 450.00613809
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Occupied orbitals 35
Secondary orbitals 25
Deleted orbitals 0
Total number of orbitals 60
Number of basis functions 60
--
Molecular charge 0.000
The same grid will be used for all iterations.
++ Optimization specifications:
----------------------------
SCF Algorithm: Conventional
D(i)-D(i-1) density differences are used
Number of density matrices in core 5
Maximum number of NDDO SCF iterations 400
Maximum number of HF SCF iterations 400
Threshold for SCF energy change 0.10E-08
Threshold for density matrix 0.10E-03
Threshold for Fock matrix 0.15E-03
Threshold for linear dependence 0.10E-08
Threshold at which DIIS is turned on 0.15E+00
Threshold at which QNR/C2DIIS is turned on 0.75E-01
Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04
DIIS extrapolation of the SCF procedure
All orbitals punched on: SCFORB
--
Input vectors read from INPORB
Orbital file label: *Guess orbitals
++ Convergence information
B3LYP iterations: Energy and convergence statistics
Iter Tot. B3LYP One-elec. Two-elec. Energy Max Dij or Max Fij DNorm TNorm AccCon Time
Energy Energy Energy Change Delta Norm in Sec.
1 -382.085254822 -1449.451767532 617.360374625 0.00E+00 0.22E+00* 0.14E+00* 0.11E+02 0.15E+03 None 5.
2 -382.249984404 -1458.980670334 626.724547845 -0.16E+00* 0.10E+00* 0.48E-01* 0.19E+01 0.15E+03 EDIIS 4.
3 -382.284161931 -1453.453554376 621.163254360 -0.34E-01* 0.49E-01* 0.21E-01* 0.11E+01 0.15E+03 EDIIS 4.
4 -382.296552904 -1456.389927196 624.087236207 -0.12E-01* 0.27E-01* 0.64E-02* 0.44E+00 0.15E+03 c2DIIS 4.
5 -382.299470844 -1455.523488228 623.217879299 -0.29E-02* 0.49E-01* 0.73E-02* 0.12E+00 0.15E+03 QNRc2DIIS 4.
6 -382.297891448 -1455.607735812 623.303706280 0.16E-02* 0.32E-01* 0.14E-01* 0.17E+00 0.15E+03 QNRc2DIIS 4.
7 -382.300224883 -1455.449635858 623.143272889 -0.23E-02* 0.17E-02* 0.49E-03* 0.11E+00 0.15E+03 QNRc2DIIS 4.
8 -382.300232064 -1455.487414439 623.181044290 -0.72E-05* 0.24E-03* 0.12E-03 0.83E-02 0.15E+03 QNRc2DIIS 4.
9 -382.300232218 -1455.488864923 623.182494620 -0.15E-06* 0.91E-04* 0.56E-05 0.10E-02 0.15E+03 QNRc2DIIS 4.
10 -382.300232217 -1455.488994116 623.182623814 0.10E-08* 0.53E-04* 0.79E-05 0.39E-03 0.15E+03 QNRc2DIIS 4.
11 -382.300232219 -1455.488884675 623.182514370 -0.19E-08* 0.22E-05 0.60E-06 0.23E-03 0.15E+03 QNRc2DIIS 4.
12 -382.300232219 -1455.488897856 623.182527552 -0.61E-11 0.35E-06 0.79E-07 0.10E-04 0.15E+03 QNRc2DIIS 4.
Convergence after 12 Macro Iterations
--
*****************************************************************************************************************************
* *
* SCF/KS-DFT Program, Final results *
* *
* *
* *
* Final Results *
* *
*****************************************************************************************************************************
:: Total KS-DFT energy -382.3002322193
One-electron energy -1455.4888978563
Two-electron energy 623.1825275520
Nuclear repulsion energy 450.0061380851
Kinetic energy (interpolated) 376.0297756243
Virial theorem 1.0166754257
Total spin, S(S+1) 0.0000000000
Total spin, S 0.0000000000
Max non-diagonal density matrix element 0.0000003518
Max non-diagonal Fock matrix element 0.0000000213
++ Molecular orbitals:
-------------------
Title: RKS-DFT orbitals
Molecular orbitals for symmetry species 1: a
Orbital 1 2 3 4 5 6 7 8 9 10
Energy -10.0179 -10.0179 -10.0075 -10.0075 -10.0066 -10.0066 -10.0056 -10.0055 -9.9919 -9.9919
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
1 C1 1s -0.6990 0.6989 0.0342 0.0346 0.0264 -0.0145 -0.0124 -0.0275 -0.0004 -0.0004
2 C1 2s -0.0319 0.0317 -0.0034 -0.0033 -0.0078 0.0034 0.0041 0.0073 -0.0002 -0.0002
3 C1 2px 0.0003 -0.0002 -0.0007 -0.0006 -0.0018 0.0046 -0.0049 -0.0028 -0.0000 -0.0000
4 C1 2py -0.0014 0.0010 0.0041 0.0040 -0.0033 0.0022 0.0005 0.0023 0.0000 0.0000
5 C1 2pz 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000
6 C2 1s 0.0198 -0.0211 -0.0142 -0.0204 0.6673 -0.6573 0.2115 -0.2403 -0.0002 -0.0006
7 C2 2s 0.0082 -0.0073 -0.0009 -0.0010 0.0320 -0.0316 0.0030 -0.0044 0.0000 0.0001
8 C2 2px -0.0036 0.0034 0.0002 0.0003 -0.0014 0.0012 0.0006 -0.0007 -0.0000 -0.0000
9 C2 2py -0.0027 0.0031 -0.0000 0.0000 0.0018 -0.0019 -0.0041 0.0039 -0.0001 -0.0000
10 C2 2pz -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000
11 C3 1s -0.0183 -0.0194 0.0093 -0.0095 -0.2100 0.2403 0.6679 -0.6576 0.0014 -0.0015
12 C3 2s -0.0081 -0.0072 0.0007 -0.0004 -0.0159 0.0170 0.0279 -0.0270 -0.0000 0.0000
13 C3 2px 0.0043 0.0043 -0.0002 0.0003 -0.0005 0.0005 -0.0011 0.0009 0.0000 0.0000
14 C3 2py -0.0011 -0.0015 -0.0001 -0.0001 0.0045 -0.0043 0.0005 -0.0008 -0.0002 0.0002
15 C3 2pz -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000
16 C4 1s 0.6990 0.6989 -0.0342 0.0346 -0.0264 -0.0145 0.0124 -0.0275 0.0004 -0.0004
17 C4 2s 0.0319 0.0317 0.0034 -0.0033 0.0078 0.0034 -0.0041 0.0073 0.0002 -0.0002
18 C4 2px 0.0003 0.0002 -0.0007 0.0006 -0.0018 -0.0046 -0.0049 0.0028 -0.0000 0.0000
19 C4 2py -0.0014 -0.0010 0.0041 -0.0040 -0.0033 -0.0022 0.0005 -0.0023 0.0000 -0.0000
20 C4 2pz -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000
21 C5 1s -0.0198 -0.0211 0.0142 -0.0204 -0.6673 -0.6573 -0.2115 -0.2403 0.0002 -0.0006
22 C5 2s -0.0082 -0.0073 0.0009 -0.0010 -0.0320 -0.0316 -0.0030 -0.0044 -0.0000 0.0001
23 C5 2px -0.0036 -0.0034 0.0002 -0.0003 -0.0014 -0.0012 0.0006 0.0007 -0.0000 0.0000
24 C5 2py -0.0027 -0.0031 -0.0000 -0.0000 0.0018 0.0019 -0.0041 -0.0039 -0.0001 0.0000
25 C5 2pz -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
26 C6 1s 0.0183 -0.0194 -0.0093 -0.0095 0.2100 0.2403 -0.6679 -0.6576 -0.0014 -0.0015
27 C6 2s 0.0081 -0.0072 -0.0007 -0.0004 0.0159 0.0170 -0.0279 -0.0270 0.0000 0.0000
28 C6 2px 0.0043 -0.0043 -0.0002 -0.0003 -0.0005 -0.0005 -0.0011 -0.0009 0.0000 -0.0000
29 C6 2py -0.0011 0.0015 -0.0001 0.0001 0.0045 0.0043 0.0005 0.0008 -0.0002 -0.0002
30 C6 2pz -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000
31 H7 1s -0.0004 0.0002 0.0001 0.0001 -0.0060 0.0060 -0.0017 0.0021 0.0000 0.0000
32 H8 1s 0.0004 0.0002 0.0000 -0.0001 0.0021 -0.0023 -0.0060 0.0060 0.0002 -0.0002
33 H9 1s 0.0004 0.0002 -0.0001 0.0001 0.0060 0.0060 0.0017 0.0021 -0.0000 0.0000
34 H10 1s -0.0004 0.0002 -0.0000 -0.0001 -0.0021 -0.0023 0.0060 0.0060 -0.0002 -0.0002
35 C11 1s -0.0338 -0.0345 -0.6995 0.6993 -0.0151 -0.0152 0.0041 -0.0147 0.0064 -0.0064
36 C11 2s -0.0066 -0.0067 -0.0306 0.0306 -0.0008 -0.0007 0.0003 -0.0007 -0.0073 0.0073
37 C11 2px -0.0009 -0.0009 -0.0010 0.0010 -0.0001 0.0000 -0.0000 -0.0000 -0.0033 0.0033
38 C11 2py 0.0038 0.0038 -0.0013 0.0014 -0.0000 -0.0001 -0.0000 -0.0002 -0.0032 0.0032
39 C11 2pz -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
40 C12 1s -0.0000 -0.0000 0.0056 -0.0056 0.0008 0.0002 -0.0013 0.0017 0.7004 -0.7006
41 C12 2s 0.0006 0.0006 0.0078 -0.0078 0.0003 0.0002 -0.0002 0.0004 0.0311 -0.0311
42 C12 2px -0.0001 -0.0001 -0.0034 0.0034 -0.0001 -0.0001 -0.0001 -0.0000 -0.0010 0.0010
43 C12 2py -0.0003 -0.0003 -0.0032 0.0032 -0.0001 -0.0001 0.0001 -0.0002 -0.0010 0.0010
44 C12 2pz 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000
45 H13 1s 0.0004 0.0004 0.0064 -0.0064 0.0002 0.0002 -0.0001 0.0002 0.0001 -0.0001
46 H14 1s -0.0000 -0.0000 -0.0002 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0063 0.0063
47 H15 1s -0.0001 -0.0001 -0.0002 0.0002 -0.0001 0.0001 0.0002 -0.0002 -0.0064 0.0064
48 C16 1s 0.0338 -0.0345 0.6995 0.6993 0.0151 -0.0152 -0.0041 -0.0147 -0.0064 -0.0064
49 C16 2s 0.0066 -0.0067 0.0306 0.0306 0.0008 -0.0007 -0.0003 -0.0007 0.0073 0.0073
50 C16 2px -0.0009 0.0009 -0.0010 -0.0010 -0.0001 -0.0000 -0.0000 0.0000 -0.0033 -0.0033
51 C16 2py 0.0038 -0.0038 -0.0013 -0.0014 -0.0000 0.0001 -0.0000 0.0002 -0.0032 -0.0032
52 C16 2pz -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
53 C17 1s 0.0000 -0.0000 -0.0056 -0.0056 -0.0008 0.0002 0.0013 0.0017 -0.7006 -0.7004
54 C17 2s -0.0006 0.0006 -0.0078 -0.0078 -0.0003 0.0002 0.0002 0.0004 -0.0311 -0.0311
55 C17 2px -0.0001 0.0001 -0.0034 -0.0034 -0.0001 0.0001 -0.0001 0.0000 -0.0010 -0.0010
56 C17 2py -0.0003 0.0003 -0.0032 -0.0032 -0.0001 0.0001 0.0001 0.0002 -0.0010 -0.0010
57 C17 2pz 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000
58 H18 1s -0.0004 0.0004 -0.0064 -0.0064 -0.0002 0.0002 0.0001 0.0002 -0.0001 -0.0001
59 H19 1s 0.0000 -0.0000 0.0002 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0063 0.0063
60 H20 1s 0.0001 -0.0001 0.0002 0.0002 0.0001 0.0001 -0.0002 -0.0002 0.0064 0.0064
Orbital 11 12 13 14 15 16 17 18 19 20
Energy -0.8180 -0.7550 -0.7207 -0.7041 -0.6702 -0.5851 -0.5606 -0.5319 -0.5121 -0.4619
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
1 C1 1s -0.1082 -0.1019 -0.0036 0.0191 0.1021 0.0622 0.0646 0.0103 0.0513 -0.0367
2 C1 2s 0.2711 0.2673 0.0130 -0.0512 -0.2782 -0.1816 -0.1900 -0.0261 -0.1483 0.1208
3 C1 2px -0.0107 -0.0040 0.0068 -0.1301 0.0248 -0.1520 0.1678 0.0498 -0.0174 0.0636
4 C1 2py 0.0492 -0.0261 -0.0909 -0.0304 -0.0598 0.0477 0.0759 -0.1189 -0.1436 -0.1258
5 C1 2pz -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000
6 C2 1s -0.0991 -0.0362 0.0433 0.1357 0.0399 0.0220 -0.1087 0.0461 -0.0093 -0.0134
7 C2 2s 0.2469 0.0941 -0.1119 -0.3628 -0.1093 -0.0637 0.3181 -0.1395 0.0349 0.0525
8 C2 2px -0.0590 -0.0275 0.0183 0.0058 0.0386 0.0214 0.0859 0.0066 0.1837 0.1308
9 C2 2py 0.0138 -0.0623 -0.0322 -0.0506 0.0967 0.1701 -0.0040 -0.0026 0.0903 -0.1560
10 C2 2pz -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000
11 C3 1s -0.0996 0.0488 0.0351 0.1168 -0.0777 -0.0905 0.0431 -0.0247 -0.0529 0.0226
12 C3 2s 0.2481 -0.1269 -0.0905 -0.3119 0.2125 0.2579 -0.1263 0.0744 0.1683 -0.0630
13 C3 2px -0.0489 0.0486 0.0017 -0.0366 -0.0611 0.0575 0.1140 -0.0321 0.1957 0.0699
14 C3 2py -0.0349 -0.0458 0.0487 0.0681 0.0433 0.0067 -0.1683 0.0744 0.0459 0.1502
15 C3 2pz -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000
16 C4 1s -0.1082 0.1019 -0.0036 -0.0191 -0.1021 0.0622 0.0646 -0.0103 0.0513 -0.0367
17 C4 2s 0.2711 -0.2673 0.0130 0.0512 0.2782 -0.1816 -0.1900 0.0261 -0.1483 0.1208
18 C4 2px 0.0107 -0.0040 -0.0068 -0.1301 0.0248 0.1520 -0.1678 0.0498 0.0174 -0.0636
19 C4 2py -0.0492 -0.0261 0.0909 -0.0304 -0.0598 -0.0477 -0.0759 -0.1189 0.1436 0.1258
20 C4 2pz -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000
21 C5 1s -0.0991 0.0362 0.0433 -0.1357 -0.0399 0.0220 -0.1087 -0.0461 -0.0093 -0.0134
22 C5 2s 0.2469 -0.0941 -0.1119 0.3628 0.1093 -0.0637 0.3181 0.1395 0.0349 0.0525
23 C5 2px 0.0590 -0.0275 -0.0183 0.0058 0.0386 -0.0214 -0.0859 0.0066 -0.1837 -0.1308
24 C5 2py -0.0138 -0.0623 0.0322 -0.0506 0.0967 -0.1701 0.0040 -0.0026 -0.0903 0.1560
25 C5 2pz -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000
26 C6 1s -0.0996 -0.0488 0.0351 -0.1168 0.0777 -0.0905 0.0431 0.0247 -0.0529 0.0226
27 C6 2s 0.2481 0.1269 -0.0905 0.3119 -0.2125 0.2579 -0.1263 -0.0744 0.1683 -0.0630
28 C6 2px 0.0489 0.0486 -0.0017 -0.0366 -0.0611 -0.0575 -0.1140 -0.0321 -0.1957 -0.0699
29 C6 2py 0.0349 -0.0458 -0.0487 0.0681 0.0433 -0.0067 0.1683 0.0744 -0.0459 -0.1502
30 C6 2pz 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000
31 H7 1s 0.0433 0.0242 -0.0212 -0.0978 -0.0303 -0.0417 0.1620 -0.0429 0.1029 0.1320
32 H8 1s 0.0444 -0.0353 -0.0096 -0.0856 0.0537 0.1238 -0.0581 0.0558 0.1651 0.0912
33 H9 1s 0.0433 -0.0242 -0.0212 0.0978 0.0303 -0.0417 0.1620 0.0429 0.1029 0.1320
34 H10 1s 0.0444 0.0353 -0.0096 0.0856 -0.0537 0.1238 -0.0581 -0.0558 0.1651 0.0912
35 C11 1s -0.0436 0.1113 -0.1203 -0.0030 0.0557 0.0547 0.0148 0.1000 -0.0592 0.0425
36 C11 2s 0.1120 -0.2900 0.3163 0.0095 -0.1467 -0.1659 -0.0471 -0.3068 0.1810 -0.1325
37 C11 2px 0.0139 -0.0417 0.0548 -0.0216 -0.0439 0.0895 -0.0237 0.1233 -0.0683 0.1050
38 C11 2py -0.0246 0.0018 0.0589 -0.0179 -0.1207 0.0993 0.0939 0.0320 -0.0081 -0.1828
39 C11 2pz 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
40 C12 1s -0.0230 0.0844 -0.1208 0.0126 0.1077 -0.0701 -0.0515 -0.0805 0.0550 -0.0143
41 C12 2s 0.0574 -0.2167 0.3159 -0.0325 -0.2906 0.2020 0.1533 0.2479 -0.1732 0.0546
42 C12 2px -0.0117 0.0405 -0.0541 -0.0030 0.0388 0.0472 -0.0041 0.1353 -0.0774 0.2067
43 C12 2py -0.0189 0.0507 -0.0537 0.0058 0.0164 0.0302 0.0588 0.0839 -0.0820 -0.0230
44 C12 2pz -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000
45 H13 1s 0.0219 -0.0645 0.0754 0.0113 -0.0391 -0.0916 0.0129 -0.1796 0.1143 -0.1483
46 H14 1s 0.0093 -0.0445 0.0746 -0.0074 -0.0856 0.0810 0.0854 0.1252 -0.1058 -0.0202
47 H15 1s 0.0136 -0.0516 0.0758 -0.0148 -0.0723 0.0996 0.0389 0.1655 -0.0893 0.1740
48 C16 1s -0.0436 -0.1113 -0.1203 0.0030 -0.0557 0.0547 0.0148 -0.1000 -0.0592 0.0425
49 C16 2s 0.1120 0.2900 0.3163 -0.0095 0.1467 -0.1659 -0.0471 0.3068 0.1810 -0.1325
50 C16 2px -0.0139 -0.0417 -0.0548 -0.0216 -0.0439 -0.0895 0.0237 0.1233 0.0683 -0.1050
51 C16 2py 0.0246 0.0018 -0.0589 -0.0179 -0.1207 -0.0993 -0.0939 0.0320 0.0081 0.1828
52 C16 2pz -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000
53 C17 1s -0.0230 -0.0844 -0.1208 -0.0126 -0.1077 -0.0701 -0.0515 0.0805 0.0550 -0.0143
54 C17 2s 0.0574 0.2167 0.3159 0.0325 0.2906 0.2020 0.1533 -0.2479 -0.1732 0.0546
55 C17 2px 0.0117 0.0405 0.0541 -0.0030 0.0388 -0.0472 0.0041 0.1353 0.0774 -0.2067
56 C17 2py 0.0189 0.0507 0.0537 0.0058 0.0164 -0.0302 -0.0588 0.0839 0.0820 0.0230
57 C17 2pz -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000
58 H18 1s 0.0219 0.0645 0.0754 -0.0113 0.0391 -0.0916 0.0129 0.1796 0.1143 -0.1483
59 H19 1s 0.0093 0.0445 0.0746 0.0074 0.0856 0.0810 0.0854 -0.1252 -0.1058 -0.0202
60 H20 1s 0.0136 0.0516 0.0758 0.0148 0.0723 0.0996 0.0389 -0.1655 -0.0893 0.1740
Orbital 21 22 23 24 25 26 27 28 29 30
Energy -0.4385 -0.4104 -0.3996 -0.3971 -0.3755 -0.3578 -0.3490 -0.3302 -0.3053 -0.2954
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
1 C1 1s -0.0112 -0.0748 0.0064 -0.0189 -0.0017 -0.0046 0.0270 0.0000 0.0120 0.0033
2 C1 2s 0.0407 0.2518 -0.0256 0.0622 0.0090 0.0178 -0.0952 -0.0000 -0.0557 -0.0081
3 C1 2px -0.1453 -0.0000 -0.2472 0.0111 -0.0409 -0.1660 0.0919 0.0000 -0.0788 -0.2867
4 C1 2py -0.1308 0.0686 0.1034 -0.0118 -0.1254 -0.1314 0.0191 -0.0000 0.2775 -0.1366
5 C1 2pz -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.3361 0.0000 0.0000
6 C2 1s 0.0138 0.0442 -0.0148 0.0254 0.0338 0.0140 0.0008 0.0000 -0.0110 0.0077
7 C2 2s -0.0457 -0.1543 0.0522 -0.0847 -0.1076 -0.0502 -0.0123 -0.0000 0.0363 -0.0189
8 C2 2px 0.0079 -0.2221 0.1488 0.0007 0.2870 0.0433 -0.1396 -0.0000 -0.0682 0.2427
9 C2 2py 0.2013 0.0021 0.0926 -0.0647 -0.1392 0.2383 0.1234 0.0000 -0.0005 0.1736
10 C2 2pz -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.3014 -0.0000 0.0000
11 C3 1s -0.0353 -0.0409 0.0356 -0.0200 0.0077 -0.0090 -0.0006 -0.0000 0.0152 -0.0089
12 C3 2s 0.1151 0.1439 -0.1163 0.0731 -0.0200 0.0287 0.0001 0.0000 -0.0505 0.0196
13 C3 2px 0.0996 0.1969 0.2174 0.0281 0.1476 0.0921 0.0652 0.0000 0.1383 -0.2464
14 C3 2py -0.1300 0.1388 -0.0535 0.1211 0.2370 -0.2004 -0.1453 -0.0000 0.0406 -0.1244
15 C3 2pz -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.3013 -0.0000 -0.0000
16 C4 1s 0.0112 0.0748 -0.0064 -0.0189 0.0017 0.0046 0.0270 0.0000 -0.0120 0.0033
17 C4 2s -0.0407 -0.2518 0.0256 0.0622 -0.0090 -0.0178 -0.0952 -0.0000 0.0557 -0.0081
18 C4 2px -0.1453 -0.0000 -0.2472 -0.0111 -0.0409 -0.1660 -0.0919 -0.0000 -0.0788 0.2867
19 C4 2py -0.1308 0.0686 0.1034 0.0118 -0.1254 -0.1314 -0.0191 0.0000 0.2775 0.1366
20 C4 2pz 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.3361 -0.0000 -0.0000
21 C5 1s -0.0138 -0.0442 0.0148 0.0254 -0.0338 -0.0140 0.0008 0.0000 0.0110 0.0077
22 C5 2s 0.0457 0.1543 -0.0522 -0.0847 0.1076 0.0502 -0.0123 -0.0000 -0.0363 -0.0189
23 C5 2px 0.0079 -0.2221 0.1488 -0.0007 0.2870 0.0433 0.1396 0.0000 -0.0682 -0.2427
24 C5 2py 0.2013 0.0021 0.0926 0.0647 -0.1392 0.2383 -0.1234 -0.0000 -0.0005 -0.1736
25 C5 2pz -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.3014 -0.0000 -0.0000
26 C6 1s 0.0353 0.0409 -0.0356 -0.0200 -0.0077 0.0090 -0.0006 0.0000 -0.0152 -0.0089
27 C6 2s -0.1151 -0.1439 0.1163 0.0731 0.0200 -0.0287 0.0001 -0.0000 0.0505 0.0196
28 C6 2px 0.0996 0.1969 0.2174 -0.0281 0.1476 0.0921 -0.0652 -0.0000 0.1383 0.2464
29 C6 2py -0.1300 0.1388 -0.0535 -0.1211 0.2370 -0.2004 0.1453 0.0000 0.0406 0.1244
30 C6 2pz 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.3013 0.0000 0.0000
31 H7 1s -0.0679 -0.2422 0.1166 -0.0164 0.2213 -0.0468 -0.1532 -0.0000 -0.0307 0.1918
32 H8 1s 0.0319 0.2653 0.0745 0.1063 0.2112 -0.0450 0.0032 -0.0000 0.0621 -0.2844
33 H9 1s 0.0679 0.2422 -0.1166 -0.0164 -0.2213 0.0468 -0.1532 -0.0000 0.0307 0.1918
34 H10 1s -0.0319 -0.2653 -0.0745 0.1063 -0.2112 0.0450 0.0032 -0.0000 -0.0621 -0.2844
35 C11 1s 0.0190 -0.0112 -0.0025 0.0233 -0.0019 -0.0010 -0.0187 -0.0000 -0.0039 -0.0071
36 C11 2s -0.0559 0.0318 0.0185 -0.0612 -0.0007 -0.0163 0.0762 0.0000 0.0178 0.0361
37 C11 2px -0.2175 -0.0165 -0.0349 -0.2820 0.0040 0.2402 -0.1758 -0.0000 0.1703 -0.0589
38 C11 2py 0.0752 0.0470 -0.1950 -0.0771 0.1356 0.1506 -0.0689 -0.0000 -0.2107 -0.1090
39 C11 2pz 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.1568 -0.0000 -0.0000
40 C12 1s -0.0123 0.0131 0.0007 0.0073 0.0048 -0.0215 0.0082 -0.0000 0.0027 0.0064
41 C12 2s 0.0487 -0.0473 0.0093 -0.0059 -0.0245 0.0571 -0.0193 0.0000 -0.0067 -0.0155
42 C12 2px -0.0416 0.0109 0.2394 0.0675 -0.1471 -0.1622 0.2871 0.0000 -0.1614 0.1174
43 C12 2py 0.2364 -0.0995 -0.0452 0.3275 -0.0019 -0.2083 -0.1139 -0.0000 0.1844 0.0557
44 C12 2pz -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0865 -0.0000 -0.0000
45 H13 1s 0.1445 0.0525 -0.0026 0.1759 0.0116 -0.1842 0.1819 0.0000 -0.2262 0.0691
46 H14 1s 0.1927 -0.0995 -0.0726 0.2444 0.0129 -0.1251 -0.1740 -0.0000 0.2318 0.0251
47 H15 1s -0.0466 0.0378 0.2036 0.0055 -0.1035 -0.0841 0.2748 0.0000 -0.2214 0.0520
48 C16 1s -0.0190 0.0112 0.0025 0.0233 0.0019 0.0010 -0.0187 -0.0000 0.0039 -0.0071
49 C16 2s 0.0559 -0.0318 -0.0185 -0.0612 0.0007 0.0163 0.0762 0.0000 -0.0178 0.0361
50 C16 2px -0.2175 -0.0165 -0.0349 0.2820 0.0040 0.2402 0.1758 0.0000 0.1703 0.0589
51 C16 2py 0.0752 0.0470 -0.1950 0.0771 0.1356 0.1506 0.0689 0.0000 -0.2107 0.1090
52 C16 2pz 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1568 0.0000 0.0000
53 C17 1s 0.0123 -0.0131 -0.0007 0.0073 -0.0048 0.0215 0.0082 -0.0000 -0.0027 0.0064
54 C17 2s -0.0487 0.0473 -0.0093 -0.0059 0.0245 -0.0571 -0.0193 0.0000 0.0067 -0.0155
55 C17 2px -0.0416 0.0109 0.2394 -0.0675 -0.1471 -0.1622 -0.2871 -0.0000 -0.1614 -0.1174
56 C17 2py 0.2364 -0.0995 -0.0452 -0.3275 -0.0019 -0.2083 0.1139 0.0000 0.1844 -0.0557
57 C17 2pz -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0865 0.0000 0.0000
58 H18 1s -0.1445 -0.0525 0.0026 0.1759 -0.0116 0.1842 0.1819 0.0000 0.2262 0.0691
59 H19 1s -0.1927 0.0995 0.0726 0.2444 -0.0129 0.1251 -0.1740 -0.0000 -0.2318 0.0251
60 H20 1s 0.0466 -0.0378 -0.2036 0.0055 0.1035 0.0841 0.2748 0.0000 0.2214 0.0520
Orbital 31 32 33 34 35 36 37 38 39 40
Energy -0.2809 -0.2631 -0.2160 -0.1975 -0.1601 0.0496 0.0907 0.1164 0.1815 0.2803
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1 C1 1s 0.0091 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000
2 C1 2s -0.0527 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000
3 C1 2px -0.1357 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000
4 C1 2py 0.2575 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000
5 C1 2pz 0.0000 0.3436 -0.0208 -0.0175 -0.3903 -0.4492 0.0363 -0.0254 -0.4937 -0.5474
6 C2 1s 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000
7 C2 2s -0.0142 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
8 C2 2px 0.0787 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000
9 C2 2py -0.2231 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000
10 C2 2pz 0.0000 0.1314 -0.1642 -0.4693 -0.2069 0.2285 -0.5864 0.2168 0.1764 0.4777
11 C3 1s 0.0019 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000
12 C3 2s -0.0076 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000
13 C3 2px -0.1642 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000
14 C3 2py 0.2181 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000
15 C3 2pz 0.0000 -0.1411 -0.1575 -0.4508 0.2419 0.2872 0.5516 -0.2091 0.2066 -0.4799
16 C4 1s 0.0091 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000
17 C4 2s -0.0527 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000
18 C4 2px 0.1357 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000
19 C4 2py -0.2575 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000
20 C4 2pz 0.0000 -0.3436 -0.0208 0.0175 0.3903 -0.4492 0.0363 0.0254 -0.4937 0.5474
21 C5 1s 0.0053 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000
22 C5 2s -0.0142 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
23 C5 2px -0.0787 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000
24 C5 2py 0.2231 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000
25 C5 2pz 0.0000 -0.1314 -0.1642 0.4693 0.2069 0.2285 -0.5864 -0.2168 0.1764 -0.4777
26 C6 1s 0.0019 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
27 C6 2s -0.0076 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000
28 C6 2px 0.1642 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000
29 C6 2py -0.2181 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000
30 C6 2pz 0.0000 0.1411 -0.1575 0.4508 -0.2419 0.2872 0.5516 0.2091 0.2066 0.4799
31 H7 1s 0.1810 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000
32 H8 1s 0.0543 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000
33 H9 1s 0.1810 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000
34 H10 1s 0.0543 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
35 C11 1s 0.0223 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000
36 C11 2s -0.0926 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000
37 C11 2px -0.1148 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000
38 C11 2py 0.2700 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000
39 C11 2pz 0.0000 -0.3718 0.4184 -0.0005 -0.2312 -0.2734 -0.0013 0.5355 0.5216 -0.2610
40 C12 1s -0.0037 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
41 C12 2s 0.0063 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
42 C12 2px 0.0366 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
43 C12 2py -0.1288 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
44 C12 2pz -0.0000 -0.2807 0.4238 -0.0134 -0.3820 0.4419 -0.0186 -0.5351 -0.3859 0.1430
45 H13 1s 0.1690 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
46 H14 1s -0.1558 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000
47 H15 1s 0.1151 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
48 C16 1s 0.0223 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000
49 C16 2s -0.0926 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000
50 C16 2px 0.1148 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000
51 C16 2py -0.2700 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000
52 C16 2pz 0.0000 0.3718 0.4184 0.0005 0.2312 -0.2734 -0.0013 -0.5355 0.5216 0.2610
53 C17 1s -0.0037 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000
54 C17 2s 0.0063 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000
55 C17 2px -0.0366 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000
56 C17 2py 0.1288 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000
57 C17 2pz 0.0000 0.2807 0.4238 0.0134 0.3820 0.4419 -0.0186 0.5351 -0.3859 -0.1430
58 H18 1s 0.1690 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000
59 H19 1s -0.1558 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000
60 H20 1s 0.1151 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
Orbital 41 42 43 44 45 46 47 48 49 50
Energy 0.3192 0.3296 0.3654 0.3703 0.4129 0.4160 0.4216 0.4457 0.4688 0.4959
Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1 C1 1s 0.0693 -0.0546 0.0412 -0.0342 0.0689 -0.0408 0.0395 -0.1161 -0.0579 -0.0157
2 C1 2s -0.3978 0.3100 -0.2283 0.2059 -0.3998 0.2420 -0.2441 0.7085 0.3529 0.0976
3 C1 2px -0.0879 0.2241 0.0795 0.0292 0.1014 -0.2069 0.1609 0.0409 0.1361 0.3625
4 C1 2py 0.3316 -0.2691 0.4391 -0.0093 0.0648 -0.1960 -0.1429 -0.0442 0.1348 -0.0100
5 C1 2pz 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000
6 C2 1s 0.0331 0.0140 -0.0157 0.0375 -0.0650 -0.0737 -0.0721 0.0918 0.0531 0.1099
7 C2 2s -0.2018 -0.0752 0.0948 -0.2312 0.3873 0.4557 0.4443 -0.5773 -0.3264 -0.7050
8 C2 2px -0.2718 0.2958 0.1478 0.0097 0.1119 0.0475 0.3789 -0.1002 0.1371 0.0161
9 C2 2py 0.0399 -0.0765 0.2199 0.1435 0.0662 0.1297 -0.2378 0.2551 0.1809 -0.1737
10 C2 2pz -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000
11 C3 1s 0.0429 -0.0306 -0.0104 0.0430 0.0917 0.0856 0.0230 0.0496 -0.0619 -0.1142
12 C3 2s -0.2586 0.1799 0.0687 -0.2658 -0.5576 -0.5265 -0.1320 -0.3138 0.3812 0.7345
13 C3 2px -0.1824 0.2236 0.2630 -0.1553 -0.0222 0.0016 0.2462 0.1928 0.1609 0.1041
14 C3 2py -0.1230 -0.0323 0.3452 -0.2032 -0.0991 0.0180 -0.0608 -0.2564 0.1983 -0.1698
15 C3 2pz 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
16 C4 1s 0.0693 0.0546 -0.0412 -0.0342 -0.0689 -0.0408 -0.0395 -0.1161 0.0579 -0.0157
17 C4 2s -0.3978 -0.3100 0.2283 0.2059 0.3998 0.2420 0.2441 0.7085 -0.3529 0.0976
18 C4 2px 0.0879 0.2241 0.0795 -0.0292 0.1014 0.2069 0.1609 -0.0409 0.1361 -0.3625
19 C4 2py -0.3316 -0.2691 0.4391 0.0093 0.0648 0.1960 -0.1429 0.0442 0.1348 0.0100
20 C4 2pz -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000
21 C5 1s 0.0331 -0.0140 0.0157 0.0375 0.0650 -0.0737 0.0721 0.0918 -0.0531 0.1099
22 C5 2s -0.2018 0.0752 -0.0948 -0.2312 -0.3873 0.4557 -0.4443 -0.5773 0.3264 -0.7050
23 C5 2px 0.2718 0.2958 0.1478 -0.0097 0.1119 -0.0475 0.3789 0.1002 0.1371 -0.0161
24 C5 2py -0.0399 -0.0765 0.2199 -0.1435 0.0662 -0.1297 -0.2378 -0.2551 0.1809 0.1737
25 C5 2pz 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
26 C6 1s 0.0429 0.0306 0.0104 0.0430 -0.0917 0.0856 -0.0230 0.0496 0.0619 -0.1142
27 C6 2s -0.2586 -0.1799 -0.0687 -0.2658 0.5576 -0.5265 0.1320 -0.3138 -0.3812 0.7345
28 C6 2px 0.1824 0.2236 0.2630 0.1553 -0.0222 -0.0016 0.2462 -0.1928 0.1609 -0.1041
29 C6 2py 0.1230 -0.0323 0.3452 0.2032 -0.0991 -0.0180 -0.0608 0.2564 0.1983 0.1698
30 C6 2pz -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000
31 H7 1s 0.4098 -0.2713 -0.1045 0.1916 -0.2799 -0.2530 -0.6682 0.4131 0.0850 0.2674
32 H8 1s 0.4067 -0.2138 -0.4620 0.3228 0.3025 0.1814 -0.0667 0.1948 -0.5027 -0.3712
33 H9 1s 0.4098 0.2713 0.1045 0.1916 0.2799 -0.2530 0.6682 0.4131 -0.0850 0.2674
34 H10 1s 0.4067 0.2138 0.4620 0.3228 -0.3025 0.1814 0.0667 0.1948 0.5027 -0.3712
35 C11 1s -0.0597 -0.0185 0.0994 -0.0552 0.0601 0.0463 -0.0521 0.0986 -0.0643 0.0157
36 C11 2s 0.3286 0.0970 -0.5730 0.3338 -0.3781 -0.2922 0.3306 -0.5995 0.3933 -0.1199
37 C11 2px 0.1909 0.2824 0.0412 -0.2861 0.2613 0.2411 -0.1854 0.1421 -0.0519 -0.0068
38 C11 2py -0.3839 -0.3424 0.2805 0.1489 0.1368 0.1889 0.0316 0.0831 0.1519 0.1078
39 C11 2pz -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000
40 C12 1s 0.0383 -0.0062 -0.0568 0.0436 0.0812 0.0980 -0.0031 -0.0623 0.1146 0.0660
41 C12 2s -0.2184 0.0372 0.3298 -0.2555 -0.5161 -0.6199 0.0259 0.3769 -0.7241 -0.4260
42 C12 2px 0.0913 0.3142 0.0451 -0.3344 -0.1985 -0.1793 -0.0957 -0.0392 -0.0964 -0.1322
43 C12 2py -0.1463 -0.2083 0.0510 0.2687 -0.2183 -0.1887 0.2886 0.0421 -0.0832 -0.3359
44 C12 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000
45 H13 1s 0.0708 0.3236 0.2986 -0.5216 0.3811 0.3416 -0.3690 0.3989 -0.2751 -0.0095
46 H14 1s 0.3379 0.2904 -0.2456 -0.2021 0.4156 0.4405 -0.2967 -0.2391 0.3914 0.4465
47 H15 1s -0.0993 -0.3832 -0.1420 0.5034 0.3383 0.3950 0.1688 -0.1650 0.4878 0.3037
48 C16 1s -0.0597 0.0185 -0.0994 -0.0552 -0.0601 0.0463 0.0521 0.0986 0.0643 0.0157
49 C16 2s 0.3286 -0.0970 0.5730 0.3338 0.3781 -0.2922 -0.3306 -0.5995 -0.3933 -0.1199
50 C16 2px -0.1909 0.2824 0.0412 0.2861 0.2613 -0.2411 -0.1854 -0.1421 -0.0519 0.0068
51 C16 2py 0.3839 -0.3424 0.2805 -0.1489 0.1368 -0.1889 0.0316 -0.0831 0.1519 -0.1078
52 C16 2pz 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000
53 C17 1s 0.0383 0.0062 0.0568 0.0436 -0.0812 0.0980 0.0031 -0.0623 -0.1146 0.0660
54 C17 2s -0.2184 -0.0372 -0.3298 -0.2555 0.5161 -0.6199 -0.0259 0.3769 0.7241 -0.4260
55 C17 2px -0.0913 0.3142 0.0451 0.3344 -0.1985 0.1793 -0.0957 0.0392 -0.0964 0.1322
56 C17 2py 0.1463 -0.2083 0.0510 -0.2687 -0.2183 0.1887 0.2886 -0.0421 -0.0832 0.3359
57 C17 2pz -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000
58 H18 1s 0.0708 -0.3236 -0.2986 -0.5216 -0.3811 0.3416 0.3690 0.3989 0.2751 -0.0095
59 H19 1s 0.3379 -0.2904 0.2456 -0.2021 -0.4156 0.4405 0.2967 -0.2391 -0.3914 0.4465
60 H20 1s -0.0993 0.3832 0.1420 0.5034 -0.3383 0.3950 -0.1688 -0.1650 -0.4878 0.3037
Orbital 51
Energy 0.5388
Occ. No. 0.0000
1 C1 1s 0.0978
2 C1 2s -0.6601
3 C1 2px 0.1334
4 C1 2py -0.5645
5 C1 2pz -0.0000
6 C2 1s -0.0300
7 C2 2s 0.2003
8 C2 2px -0.4336
9 C2 2py -0.2129
10 C2 2pz 0.0000
11 C3 1s -0.0537
12 C3 2s 0.3546
13 C3 2px -0.4142
14 C3 2py -0.0202
15 C3 2pz -0.0000
16 C4 1s 0.0978
17 C4 2s -0.6601
18 C4 2px -0.1334
19 C4 2py 0.5645
20 C4 2pz 0.0000
21 C5 1s -0.0300
22 C5 2s 0.2003
23 C5 2px 0.4336
24 C5 2py 0.2129
25 C5 2pz -0.0000
26 C6 1s -0.0537
27 C6 2s 0.3546
28 C6 2px 0.4142
29 C6 2py 0.0202
30 C6 2pz 0.0000
31 H7 1s 0.1780
32 H8 1s 0.0855
33 H9 1s 0.1780
34 H10 1s 0.0855
35 C11 1s 0.0567
36 C11 2s -0.3736
37 C11 2px 0.1445
38 C11 2py -0.0836
39 C11 2pz 0.0000
40 C12 1s -0.0216
41 C12 2s 0.1395
42 C12 2px -0.2968
43 C12 2py 0.1626
44 C12 2pz 0.0000
45 H13 1s 0.2678
46 H14 1s -0.2473
47 H15 1s 0.1835
48 C16 1s 0.0567
49 C16 2s -0.3736
50 C16 2px -0.1445
51 C16 2py 0.0836
52 C16 2pz 0.0000
53 C17 1s -0.0216
54 C17 2s 0.1395
55 C17 2px 0.2968
56 C17 2py -0.1626
57 C17 2pz -0.0000
58 H18 1s 0.2678
59 H19 1s -0.2473
60 H20 1s 0.1835
--
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 C11 C12
1s 1.9907 1.9907 1.9907 1.9907 1.9907 1.9907 0.9212 0.9203 0.9212 0.9203 1.9910 1.9910
2s 1.1404 1.1501 1.1486 1.1404 1.1501 1.1486 0.0000 0.0000 0.0000 0.0000 1.1675 1.1716
2px 0.9504 0.9793 0.9704 0.9504 0.9793 0.9704 0.0000 0.0000 0.0000 0.0000 0.9876 0.9929
2pz 0.9929 1.0036 1.0009 0.9929 1.0036 1.0009 0.0000 0.0000 0.0000 0.0000 0.9945 1.0081
2py 0.9298 0.9555 0.9666 0.9298 0.9555 0.9666 0.0000 0.0000 0.0000 0.0000 0.9347 0.9928
Total 6.0041 6.0792 6.0772 6.0041 6.0792 6.0772 0.9212 0.9203 0.9212 0.9203 6.0753 6.1564
N-E -0.0041 -0.0792 -0.0772 -0.0041 -0.0792 -0.0772 0.0788 0.0797 0.0788 0.0797 -0.0753 -0.1564
H13 H14 H15 C16 C17 H18 H19 H20
1s 0.9212 0.9216 0.9234 1.9910 1.9910 0.9212 0.9216 0.9234
2s 0.0000 0.0000 0.0000 1.1675 1.1716 0.0000 0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.9876 0.9929 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.9945 1.0081 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.9347 0.9928 0.0000 0.0000 0.0000
Total 0.9212 0.9216 0.9234 6.0753 6.1564 0.9212 0.9216 0.9234
N-E 0.0788 0.0784 0.0766 -0.0753 -0.1564 0.0788 0.0784 0.0766
Total electronic charge= 70.000000
Total charge= -0.000000
--
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 6.7320E-09 Y= -1.0842E-09 Z= -1.5719E-10 Total= 6.8205E-09
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0000 -0.0000 0.0000
XX= -5.0143E+01 XY= 1.1100E-01 XZ= -1.9570E-10 YY= -5.0964E+01
YZ= 4.8763E-11 ZZ= -5.8574E+01
In traceless form (Debye*Ang)
XX= 4.6257E+00 XY= 1.6650E-01 XZ= -2.9355E-10 YY= 3.3948E+00
YZ= 7.3145E-11 ZZ= -8.0205E+00
--
Input file to MOLDEN was generated!
###############################################################################
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### RunFile label nBas ###
### was used 83 times ###
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###############################################################################
###############################################################################I am a beginner to Molcas (in fact, to any ab-initio softwares) so any help would be much appreciated. Thank you in advance.
Best wishes,
Kunal
Last edited by kunalsharma05 (2018-06-13 20:30:40)
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#2 2018-06-14 08:14:28
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: [SOLVED] Printing full &scf while performing Geometry optimization
Set the MOLCAS_REDUCE_PRT environment variable to NO (https://molcas.gitlab.io/doc/sphinx/use … nment.html). For instance, add at the top of your input file:
>>> Export MOLCAS_REDUCE_PRT = NOOffline
#3 2018-06-15 14:46:41
- kunalsharma05
- Member
- Registered: 2018-06-13
- Posts: 2
Re: [SOLVED] Printing full &scf while performing Geometry optimization
Thanks a lot. It helps a lot.
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