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Commit MetaInfo

修訂501c2398c6e2b0379e728f0052730d385384ae98 (tree)
時間2013-05-23 10:43:11
作者Mikiya Fujii <mikiya.fujii@gmai...>
CommiterMikiya Fujii

Log Message

Tests and documentations for excited state dynamics with ZINDO/S are added. #31221

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1351 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

差異

--- a/doc/README.txt
+++ b/doc/README.txt
@@ -425,6 +425,7 @@ HOW TO WRITE INPUT:
425425 Write OPT-directive. This module uses line search and steepest descent algorythms.
426426 In the early stage the line search algorythm is used,
427427 then the algorythm used in this module is switched to steepest descent algorythm.
428+ Note that ZINDO/S is not suitable for geometry optimizations.
428429
429430 E.g.
430431 OPTIMIZE
@@ -480,7 +481,7 @@ HOW TO WRITE INPUT:
480481
481482
482483 <MD (Molecular dynamics)>
483- Write MD-directive.
484+ Write MD-directive. Note that ZINDO/S is not suitable for molcular dynamics simulations.
484485
485486 E.g.
486487 MD
--- a/test/Test_Of_MolDS.rb
+++ b/test/Test_Of_MolDS.rb
@@ -310,6 +310,24 @@ mklNumThreads = "2"
310310 ompNumThreads = "2"
311311 testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
312312
313+prefix = "c2h6_zindos_directCIS_singlet_force"
314+testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
315+---------------------------------------------------
316+---------- Test of ZINDO/CIS-singlet-force --------
317+---------- Without Davidson for the CIS --------
318+---------------------------------------------------
319+SECTION
320+\t\t\t>>> C2H6 <<<
321+TITLE
322+mklNumThreads = "1"
323+ompNumThreads = "1"
324+testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
325+mklNumThreads = "2"
326+ompNumThreads = "2"
327+testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
328+
329+prefix = "c2h6_mndo_davidsonCIS_singlet_force"
330+testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
313331 prefix = "ch4_mndo"
314332 testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
315333 -------------------------------------------
--- /dev/null
+++ b/test/c2h6_zindos_directCIS_singlet_force.dat
@@ -0,0 +1,1992 @@
1+
2+
3+ >>>>> Welcome to the MolDS world at 2013/5/23(Thu.) 10:34:52 <<<<<
4+
5+
6+********** START: Parse input **********
7+ Total number of atoms: 8
8+ Total number of valence AOs: 14
9+ Total number of valence electrons: 14
10+
11+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
12+ Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
13+ Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
14+ Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
15+ Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
16+ Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
17+ Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
18+ Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
19+ Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
20+
21+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
22+ Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
23+
24+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
25+ Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
26+
27+ SCF conditions:
28+ Max iterations: 50
29+ RMS density: 1.000000e-06
30+ Damping threshold: 1.000000e+00
31+ Damping weight: 0.000000e+00
32+ DIIS number of error vectors: 5
33+ DIIS starting error: 1.000000e-01
34+ DIIS ending error: 2.000000e-08
35+ van der Waals (vdW) correction: no
36+
37+ Memory conditions:
38+ Heap limit: 2.560000e+02[MB]
39+
40+ CIS conditions:
41+ Number of active Occ.: 7
42+ Number of active Vir.: 7
43+ Number of excited states: 49
44+ Number of printed coefficients of CIS-eigenvector: 1
45+ CIS-Davidson: no
46+ Exciton energies: no
47+ All transition dipole moments: no
48+
49+ MD conditions:
50+ Electronic eigenstate: 1
51+ Total steps: 5
52+ Time width(dt): 0.050000[fs]
53+
54+Input terms:
55+theory | zindo/s | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
56+damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | md |
57+total_steps | 5 | electronic_state | 1 | dt | 0.05 | md_end | cis | davidson | no |
58+active_occ | 7 | active_vir | 7 | nstates | 49 | cis_end | geometry | c | 0.0000 |
59+0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 |
60+h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 |
61+0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 |
62+geometry_end |
63+
64+********** DONE: Parse input ***********
65+
66+
67+********** START: Molecular dynamics **********
68+********** START: ZINDO/S-SCF **********
69+ | RMS density | DIIS error | DIIS on/off | damping on/off |
70+ SCF iter 0 3.779645e-01 0.000000e+00
71+ SCF iter 1 2.741780e-01 0.000000e+00
72+ SCF iter 2 4.569075e-02 1.064054e+00
73+ SCF iter 3 7.467930e-03 1.927365e-01
74+ SCF iter 4 1.274162e-03 3.256320e-02
75+ SCF iter 5 2.123605e-04 5.368905e-03
76+ SCF iter 6 5.296219e-06 1.000246e-03 on
77+ SCF iter 7 8.566534e-07 2.705103e-05 on
78+
79+
80+
81+ ZINDO/S-SCF met convergence criterion(^^b
82+
83+
84+ | i-th | occ/unocc | e[a.u.] | e[eV] |
85+ Energy of MO: 0 occ -1.391346e+00 -3.786076e+01
86+ Energy of MO: 1 occ -9.531654e-01 -2.593716e+01
87+ Energy of MO: 2 occ -6.906617e-01 -1.879401e+01
88+ Energy of MO: 3 occ -6.837851e-01 -1.860689e+01
89+ Energy of MO: 4 occ -5.644350e-01 -1.535918e+01
90+ Energy of MO: 5 occ -4.972510e-01 -1.353100e+01
91+ Energy of MO: 6 occ -4.889483e-01 -1.330507e+01
92+ Energy of MO: 7 unocc 1.401040e-01 3.812454e+00
93+ Energy of MO: 8 unocc 1.649796e-01 4.489360e+00
94+ Energy of MO: 9 unocc 2.515771e-01 6.845815e+00
95+ Energy of MO: 10 unocc 2.568032e-01 6.988027e+00
96+ Energy of MO: 11 unocc 2.621120e-01 7.132488e+00
97+ Energy of MO: 12 unocc 2.639601e-01 7.182778e+00
98+ Energy of MO: 13 unocc 3.422138e-01 9.312185e+00
99+
100+ | [a.u.] | [eV] |
101+ Electronic energy(SCF): -5.340728e+00 -1.453298e+02
102+ Note that this electronic energy includes core-repulsions.
103+
104+ | [a.u.] | [eV] |
105+ Core repulsion energy: 2.671333e+01 7.269124e+02
106+
107+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
108+ Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01
109+
110+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
111+ Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01
112+
113+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
114+ Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
115+
116+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
117+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02
118+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02
119+ Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02
120+ Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02
121+ Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02
122+ Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02
123+ Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02
124+ Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02
125+
126+ Elapsed time(omp) for the SCF = 0.018571[s].
127+********** DONE: ZINDO/S-SCF **********
128+
129+
130+********** START: ZINDO/S-CIS **********
131+----------- START: Calculation of the CIS matrix -----------
132+ Elapsed time(omp) for the calc. of the CIS matrix = 0.012142[s].
133+----------- DONE: Calculation of the CIS matrix -----------
134+
135+ ====== START: Direct-CIS =====
136+
137+ ====== DONE: Direct-CIS =====
138+
139+
140+ | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
141+ Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7)
142+ Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7)
143+ Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8)
144+ Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8)
145+ Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7)
146+ Excitation energies: 6 5.092355e-01 1.385711e+01 9.557480e-01 (4 -> 8)
147+ Excitation energies: 7 5.169548e-01 1.406717e+01 6.822018e-01 (6 -> 12)
148+ Excitation energies: 8 5.211040e-01 1.418008e+01 -7.053748e-01 (6 -> 11)
149+ Excitation energies: 9 5.352123e-01 1.456398e+01 -6.438341e-01 (6 -> 9)
150+ Excitation energies: 10 5.375347e-01 1.462718e+01 6.639780e-01 (6 -> 12)
151+ Excitation energies: 11 5.401140e-01 1.469737e+01 -6.401453e-01 (6 -> 10)
152+ Excitation energies: 12 5.471225e-01 1.488808e+01 6.337223e-01 (6 -> 11)
153+ Excitation energies: 13 5.733530e-01 1.560185e+01 6.311796e-01 (5 -> 11)
154+ Excitation energies: 14 5.752293e-01 1.565291e+01 8.529643e-01 (4 -> 9)
155+ Excitation energies: 15 5.792640e-01 1.576270e+01 8.753867e-01 (4 -> 10)
156+ Excitation energies: 16 5.851928e-01 1.592404e+01 -6.518203e-01 (4 -> 11)
157+ Excitation energies: 17 5.857205e-01 1.593839e+01 6.604136e-01 (4 -> 12)
158+ Excitation energies: 18 6.013947e-01 1.636491e+01 7.887539e-01 (6 -> 13)
159+ Excitation energies: 19 6.058033e-01 1.648488e+01 6.388687e-01 (5 -> 12)
160+ Excitation energies: 20 6.149055e-01 1.673256e+01 7.669006e-01 (5 -> 13)
161+ Excitation energies: 21 6.201229e-01 1.687454e+01 9.856819e-01 (3 -> 7)
162+ Excitation energies: 22 6.268905e-01 1.705870e+01 9.846702e-01 (2 -> 7)
163+ Excitation energies: 23 6.537009e-01 1.778825e+01 9.483383e-01 (3 -> 8)
164+ Excitation energies: 24 6.596186e-01 1.794928e+01 9.462007e-01 (2 -> 8)
165+ Excitation energies: 25 7.067267e-01 1.923117e+01 6.955949e-01 (4 -> 13)
166+ Excitation energies: 26 7.243762e-01 1.971144e+01 -6.782455e-01 (2 -> 9)
167+ Excitation energies: 27 7.284808e-01 1.982313e+01 -6.955718e-01 (3 -> 11)
168+ Excitation energies: 28 7.373594e-01 2.006473e+01 5.784601e-01 (3 -> 9)
169+ Excitation energies: 29 7.381239e-01 2.008553e+01 7.274088e-01 (3 -> 12)
170+ Excitation energies: 30 7.390479e-01 2.011068e+01 6.011135e-01 (3 -> 10)
171+ Excitation energies: 31 7.406576e-01 2.015448e+01 6.685228e-01 (3 -> 11)
172+ Excitation energies: 32 7.850267e-01 2.136183e+01 6.203426e-01 (2 -> 11)
173+ Excitation energies: 33 7.869183e-01 2.141331e+01 9.758576e-01 (3 -> 13)
174+ Excitation energies: 34 7.956167e-01 2.165001e+01 9.381395e-01 (2 -> 13)
175+ Excitation energies: 35 8.246320e-01 2.243956e+01 5.762137e-01 (4 -> 13)
176+ Excitation energies: 36 9.085601e-01 2.472338e+01 9.133785e-01 (1 -> 7)
177+ Excitation energies: 37 9.618861e-01 2.617446e+01 8.905098e-01 (1 -> 8)
178+ Excitation energies: 38 1.004260e+00 2.732751e+01 9.951758e-01 (1 -> 9)
179+ Excitation energies: 39 1.009470e+00 2.746931e+01 9.949604e-01 (1 -> 10)
180+ Excitation energies: 40 1.015228e+00 2.762599e+01 9.861295e-01 (1 -> 11)
181+ Excitation energies: 41 1.017333e+00 2.768326e+01 9.855201e-01 (1 -> 12)
182+ Excitation energies: 42 1.088764e+00 2.962702e+01 9.743170e-01 (1 -> 13)
183+ Excitation energies: 43 1.353183e+00 3.682227e+01 9.747214e-01 (0 -> 7)
184+ Excitation energies: 44 1.359236e+00 3.698699e+01 9.932691e-01 (0 -> 8)
185+ Excitation energies: 45 1.438055e+00 3.913179e+01 9.133167e-01 (0 -> 9)
186+ Excitation energies: 46 1.445893e+00 3.934508e+01 8.986176e-01 (0 -> 10)
187+ Excitation energies: 47 1.448587e+00 3.941838e+01 8.659932e-01 (0 -> 12)
188+ Excitation energies: 48 1.453102e+00 3.954122e+01 8.834486e-01 (0 -> 11)
189+ Excitation energies: 49 1.553220e+00 4.226561e+01 9.840767e-01 (0 -> 13)
190+
191+ | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
192+ Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01
193+ Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779409e-02 6.605717e-03 5.827055e-01
194+ Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066665e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304517e-02 3.721546e-01
195+ Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913283e-02 1.920485e-03 6.548025e-01
196+ Total dipole moment: 4 1.750002e-01 -2.960190e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524055e-02 -2.730527e-02 4.519505e-01
197+ Total dipole moment: 5 2.009901e-01 -4.246790e-02 -1.903393e-02 2.063077e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243819e-01
198+ Total dipole moment: 6 2.194303e-01 -4.081791e-02 -1.929776e-02 2.240271e-01 5.577363e-01 -1.037488e-01 -4.905002e-02 5.694203e-01
199+ Total dipole moment: 7 -1.808730e-01 -1.904516e-02 -4.375327e-06 1.818729e-01 -4.597334e-01 -4.840798e-02 -1.112098e-05 4.622750e-01
200+ Total dipole moment: 8 5.516823e-01 -1.663432e-02 5.670465e-03 5.519621e-01 1.402237e+00 -4.228023e-02 1.441289e-02 1.402948e+00
201+ Total dipole moment: 9 -1.220883e-01 -2.135290e-02 -1.471224e-03 1.239502e-01 -3.103175e-01 -5.427367e-02 -3.739479e-03 3.150501e-01
202+ Total dipole moment: 10 -4.432808e-02 5.410671e-04 3.609691e-04 4.433285e-02 -1.126708e-01 1.375256e-03 9.174922e-04 1.126829e-01
203+ Total dipole moment: 11 4.940298e-01 -6.175261e-03 -1.853890e-04 4.940684e-01 1.255699e+00 -1.569595e-02 -4.712118e-04 1.255797e+00
204+ Total dipole moment: 12 4.719401e-01 -1.806184e-02 1.694701e-03 4.722887e-01 1.199552e+00 -4.590864e-02 4.307500e-03 1.200438e+00
205+ Total dipole moment: 13 2.609248e-01 -5.427084e-02 3.908817e-04 2.665093e-01 6.632047e-01 -1.379427e-01 9.935224e-04 6.773992e-01
206+ Total dipole moment: 14 -1.445225e-01 -1.098016e-01 -2.763465e-02 1.835942e-01 -3.673396e-01 -2.790879e-01 -7.024030e-02 4.666499e-01
207+ Total dipole moment: 15 6.839120e-01 5.556225e-02 -2.475377e-02 6.866117e-01 1.738331e+00 1.412252e-01 -6.291782e-02 1.745193e+00
208+ Total dipole moment: 16 2.577834e-01 -3.381584e-02 5.528347e-03 2.600506e-01 6.552201e-01 -8.595132e-02 1.405166e-02 6.609829e-01
209+ Total dipole moment: 17 1.637784e-01 -3.922852e-03 4.340987e-03 1.638828e-01 4.162831e-01 -9.970898e-03 1.103369e-02 4.165487e-01
210+ Total dipole moment: 18 3.491434e-01 -1.051156e-02 -3.979241e-03 3.493243e-01 8.874343e-01 -2.671773e-02 -1.011422e-02 8.878940e-01
211+ Total dipole moment: 19 -1.500776e-02 1.735588e-02 5.233099e-03 2.353390e-02 -3.814592e-02 4.411425e-02 1.330121e-02 5.981723e-02
212+ Total dipole moment: 20 3.575997e-01 -4.042438e-02 1.652687e-03 3.598811e-01 9.089279e-01 -1.027485e-01 4.200713e-03 9.147267e-01
213+ Total dipole moment: 21 -1.289713e-02 -5.533285e-02 -4.640193e-03 5.700519e-02 -3.278124e-02 -1.406421e-01 -1.179420e-02 1.448928e-01
214+ Total dipole moment: 22 4.019140e-02 -8.074320e-03 -2.441469e-02 4.771394e-02 1.021564e-01 -2.052288e-02 -6.205596e-02 1.212768e-01
215+ Total dipole moment: 23 4.832985e-02 -5.256515e-02 -5.616703e-03 7.162693e-02 1.228423e-01 -1.336073e-01 -1.427624e-02 1.820575e-01
216+ Total dipole moment: 24 9.436352e-02 -1.117178e-02 -2.390186e-02 9.798256e-02 2.398482e-01 -2.839583e-02 -6.075249e-02 2.490469e-01
217+ Total dipole moment: 25 1.110182e-01 -3.446521e-02 -1.409364e-02 1.170962e-01 2.821802e-01 -8.760183e-02 -3.582246e-02 2.976289e-01
218+ Total dipole moment: 26 -3.001631e-01 -3.749229e-02 -1.780141e-02 3.030189e-01 -7.629386e-01 -9.529592e-02 -4.524667e-02 7.701973e-01
219+ Total dipole moment: 27 2.850411e-01 -4.266072e-02 -6.275638e-03 2.882841e-01 7.245023e-01 -1.084328e-01 -1.595108e-02 7.327453e-01
220+ Total dipole moment: 28 -1.880379e-01 -4.711817e-02 -1.223420e-02 1.942371e-01 -4.779447e-01 -1.197625e-01 -3.109625e-02 4.937015e-01
221+ Total dipole moment: 29 -2.106835e-01 2.316107e-03 -4.319934e-04 2.106967e-01 -5.355042e-01 5.886959e-03 -1.098018e-03 5.355377e-01
222+ Total dipole moment: 30 2.005884e-01 2.305272e-02 -5.877419e-03 2.019942e-01 5.098449e-01 5.859418e-02 -1.493891e-02 5.134182e-01
223+ Total dipole moment: 31 4.023441e-01 -1.190694e-02 -8.398123e-03 4.026079e-01 1.022657e+00 -3.026443e-02 -2.134590e-02 1.023327e+00
224+ Total dipole moment: 32 2.192850e-01 -3.664329e-02 -7.800366e-03 2.224623e-01 5.573670e-01 -9.313796e-02 -1.982656e-02 5.654430e-01
225+ Total dipole moment: 33 1.192222e-01 -4.501691e-02 6.742896e-04 1.274398e-01 3.030326e-01 -1.144216e-01 1.713873e-03 3.239198e-01
226+ Total dipole moment: 34 1.790789e-01 -2.790904e-03 -1.710077e-02 1.799152e-01 4.551732e-01 -7.093773e-03 -4.346583e-02 4.572989e-01
227+ Total dipole moment: 35 9.164508e-02 -1.506773e-02 -1.162201e-02 9.359983e-02 2.329386e-01 -3.829835e-02 -2.954021e-02 2.379071e-01
228+ Total dipole moment: 36 1.402030e-01 -3.914022e-02 -1.362767e-02 1.462004e-01 3.563606e-01 -9.948455e-02 -3.463809e-02 3.716044e-01
229+ Total dipole moment: 37 1.453359e-01 -3.569085e-02 -1.533190e-02 1.504375e-01 3.694072e-01 -9.071710e-02 -3.896980e-02 3.823740e-01
230+ Total dipole moment: 38 -4.451460e-01 -1.409649e-01 -3.514387e-02 4.682533e-01 -1.131448e+00 -3.582971e-01 -8.932683e-02 1.190181e+00
231+ Total dipole moment: 39 7.262388e-01 7.826883e-02 -2.964243e-02 7.310454e-01 1.845915e+00 1.989396e-01 -7.534356e-02 1.858133e+00
232+ Total dipole moment: 40 5.195276e-01 -9.282268e-02 1.634395e-02 5.280077e-01 1.320508e+00 -2.359318e-01 4.154218e-02 1.342062e+00
233+ Total dipole moment: 41 -2.132184e-01 4.054536e-02 1.278241e-02 2.174153e-01 -5.419473e-01 1.030560e-01 3.248964e-02 5.526147e-01
234+ Total dipole moment: 42 2.561254e-01 -2.987329e-02 -9.212664e-03 2.580261e-01 6.510059e-01 -7.593033e-02 -2.341626e-02 6.558372e-01
235+ Total dipole moment: 43 7.577021e-02 -7.406365e-02 -3.108965e-02 1.104224e-01 1.925887e-01 -1.882511e-01 -7.902203e-02 2.806659e-01
236+ Total dipole moment: 44 1.088610e-01 -7.575004e-02 -3.302889e-02 1.366737e-01 2.766972e-01 -1.925374e-01 -8.395108e-02 3.473900e-01
237+ Total dipole moment: 45 -3.112810e-01 -1.411020e-01 -5.100982e-02 3.455541e-01 -7.911975e-01 -3.586457e-01 -1.296540e-01 8.783111e-01
238+ Total dipole moment: 46 4.592261e-01 8.133847e-03 -4.574851e-02 4.615709e-01 1.167237e+00 2.067418e-02 -1.162811e-01 1.173196e+00
239+ Total dipole moment: 47 -1.001315e-01 -2.236355e-02 -4.606676e-03 1.027019e-01 -2.545090e-01 -5.684248e-02 -1.170901e-02 2.610422e-01
240+ Total dipole moment: 48 3.155900e-01 -1.010527e-01 -1.010958e-03 3.313755e-01 8.021499e-01 -2.568505e-01 -2.569599e-03 8.422727e-01
241+ Total dipole moment: 49 2.031393e-01 -6.466809e-02 -2.579498e-02 2.147392e-01 5.163287e-01 -1.643699e-01 -6.556431e-02 5.458126e-01
242+
243+ | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
244+ Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01
245+ Electronic dipole moment: 1 2.561536e-01 -7.468054e-03 1.674329e-02 2.568088e-01 6.510777e-01 -1.898190e-02 4.255721e-02 6.527431e-01
246+ Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077736e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290632e-02 4.368100e-01
247+ Electronic dipole moment: 3 2.845786e-01 -7.994757e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01
248+ Electronic dipole moment: 4 2.026871e-01 -1.826632e-02 3.401685e-03 2.035369e-01 5.151793e-01 -4.642837e-02 8.646224e-03 5.173394e-01
249+ Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913048e-02 -1.242794e-02 5.867326e-01
250+ Electronic dipole moment: 6 2.471172e-01 -2.948232e-02 -5.153357e-03 2.489230e-01 6.281094e-01 -7.493661e-02 -1.309853e-02 6.326993e-01
251+ Electronic dipole moment: 7 -1.531861e-01 -7.709579e-03 1.414003e-02 1.540304e-01 -3.893603e-01 -1.959580e-02 3.594037e-02 3.915063e-01
252+ Electronic dipole moment: 8 5.793692e-01 -5.298735e-03 1.981487e-02 5.797321e-01 1.472610e+00 -1.346804e-02 5.036437e-02 1.473532e+00
253+ Electronic dipole moment: 9 -9.440138e-02 -1.001732e-02 1.267318e-02 9.577357e-02 -2.399444e-01 -2.546148e-02 3.221201e-02 2.434322e-01
254+ Electronic dipole moment: 10 -1.664117e-02 1.187665e-02 1.450537e-02 2.506769e-02 -4.229764e-02 3.018744e-02 3.686898e-02 6.371573e-02
255+ Electronic dipole moment: 11 5.217167e-01 5.160323e-03 1.395901e-02 5.219289e-01 1.326072e+00 1.311623e-02 3.548028e-02 1.326611e+00
256+ Electronic dipole moment: 12 4.996271e-01 -6.726260e-03 1.583910e-02 4.999233e-01 1.269926e+00 -1.709645e-02 4.025899e-02 1.270679e+00
257+ Electronic dipole moment: 13 2.886117e-01 -4.293525e-02 1.453528e-02 2.921496e-01 7.335778e-01 -1.091306e-01 3.694501e-02 7.425704e-01
258+ Electronic dipole moment: 14 -1.168356e-01 -9.846603e-02 -1.349025e-02 1.533887e-01 -2.969665e-01 -2.502757e-01 -3.428881e-02 3.898753e-01
259+ Electronic dipole moment: 15 7.115990e-01 6.689783e-02 -1.060937e-02 7.148153e-01 1.808704e+00 1.700374e-01 -2.696633e-02 1.816880e+00
260+ Electronic dipole moment: 16 2.854703e-01 -2.248026e-02 1.967275e-02 2.870290e-01 7.255932e-01 -5.713913e-02 5.000315e-02 7.295551e-01
261+ Electronic dipole moment: 17 1.914653e-01 7.412732e-03 1.848539e-02 1.924983e-01 4.866563e-01 1.884129e-02 4.698518e-02 4.892820e-01
262+ Electronic dipole moment: 18 3.768303e-01 8.240224e-04 1.016516e-02 3.769683e-01 9.578074e-01 2.094456e-03 2.583726e-02 9.581581e-01
263+ Electronic dipole moment: 19 1.267915e-02 2.869146e-02 1.937750e-02 3.687070e-02 3.222720e-02 7.292643e-02 4.925270e-02 9.371598e-02
264+ Electronic dipole moment: 20 3.852866e-01 -2.908880e-02 1.579709e-02 3.867059e-01 9.793010e-01 -7.393636e-02 4.015220e-02 9.829086e-01
265+ Electronic dipole moment: 21 1.478978e-02 -4.399727e-02 9.504209e-03 4.737961e-02 3.759189e-02 -1.118299e-01 2.415729e-02 1.204270e-01
266+ Electronic dipole moment: 22 6.787831e-02 3.261263e-03 -1.027029e-02 6.872831e-02 1.725295e-01 8.289307e-03 -2.610447e-02 1.746900e-01
267+ Electronic dipole moment: 23 7.601677e-02 -4.122957e-02 8.527698e-03 8.689734e-02 1.932154e-01 -1.047951e-01 2.167525e-02 2.208711e-01
268+ Electronic dipole moment: 24 1.220504e-01 1.638084e-04 -9.757463e-03 1.224400e-01 3.102213e-01 4.163594e-04 -2.480100e-02 3.112114e-01
269+ Electronic dipole moment: 25 1.387051e-01 -2.312962e-02 5.076227e-05 1.406204e-01 3.525533e-01 -5.878965e-02 1.290249e-04 3.574214e-01
270+ Electronic dipole moment: 26 -2.724762e-01 -2.615671e-02 -3.657006e-03 2.737532e-01 -6.925655e-01 -6.648373e-02 -9.295184e-03 6.958114e-01
271+ Electronic dipole moment: 27 3.127280e-01 -3.132514e-02 7.868763e-03 3.143914e-01 7.948754e-01 -7.962057e-02 2.000041e-02 7.991035e-01
272+ Electronic dipole moment: 28 -1.603510e-01 -3.578259e-02 1.910197e-03 1.643060e-01 -4.075716e-01 -9.095029e-02 4.855237e-03 4.176244e-01
273+ Electronic dipole moment: 29 -1.829966e-01 1.365169e-02 1.371241e-02 1.840167e-01 -4.651311e-01 3.469914e-02 3.485347e-02 4.677240e-01
274+ Electronic dipole moment: 30 2.282753e-01 3.438830e-02 8.266982e-03 2.309989e-01 5.802180e-01 8.740637e-02 2.101258e-02 5.871408e-01
275+ Electronic dipole moment: 31 4.300311e-01 -5.713565e-04 5.746278e-03 4.300698e-01 1.093030e+00 -1.452244e-03 1.460558e-02 1.093129e+00
276+ Electronic dipole moment: 32 2.469719e-01 -2.530770e-02 6.344035e-03 2.483462e-01 6.277401e-01 -6.432578e-02 1.612493e-02 6.312333e-01
277+ Electronic dipole moment: 33 1.469091e-01 -3.368132e-02 1.481869e-02 1.514474e-01 3.734057e-01 -8.560940e-02 3.766536e-02 3.849409e-01
278+ Electronic dipole moment: 34 2.067658e-01 8.544679e-03 -2.956369e-03 2.069634e-01 5.255464e-01 2.171841e-02 -7.514341e-03 5.260486e-01
279+ Electronic dipole moment: 35 1.193320e-01 -3.732143e-03 2.522391e-03 1.194170e-01 3.033117e-01 -9.486163e-03 6.411280e-03 3.035278e-01
280+ Electronic dipole moment: 36 1.678899e-01 -2.780464e-02 5.167314e-04 1.701775e-01 4.267337e-01 -7.067236e-02 1.313400e-03 4.325482e-01
281+ Electronic dipole moment: 37 1.730229e-01 -2.435526e-02 -1.187495e-03 1.747326e-01 4.397803e-01 -6.190492e-02 -3.018311e-03 4.441262e-01
282+ Electronic dipole moment: 38 -4.174591e-01 -1.296293e-01 -2.099947e-02 4.376263e-01 -1.061075e+00 -3.294849e-01 -5.337534e-02 1.112335e+00
283+ Electronic dipole moment: 39 7.539257e-01 8.960441e-02 -1.549803e-02 7.593899e-01 1.916288e+00 2.277517e-01 -3.939208e-02 1.930177e+00
284+ Electronic dipole moment: 40 5.472145e-01 -8.148709e-02 3.048835e-02 5.540879e-01 1.390881e+00 -2.071196e-01 7.749367e-02 1.408351e+00
285+ Electronic dipole moment: 41 -1.855315e-01 5.188094e-02 2.692681e-02 1.945216e-01 -4.715742e-01 1.318682e-01 6.844113e-02 4.944246e-01
286+ Electronic dipole moment: 42 2.838123e-01 -1.853770e-02 4.931737e-03 2.844598e-01 7.213790e-01 -4.711815e-02 1.253523e-02 7.230248e-01
287+ Electronic dipole moment: 43 1.034571e-01 -6.272807e-02 -1.694525e-02 1.221693e-01 2.629618e-01 -1.594389e-01 -4.307054e-02 3.105234e-01
288+ Electronic dipole moment: 44 1.365480e-01 -6.441445e-02 -1.888449e-02 1.521552e-01 3.470704e-01 -1.637252e-01 -4.799959e-02 3.867399e-01
289+ Electronic dipole moment: 45 -2.835941e-01 -1.297665e-01 -3.686541e-02 3.140446e-01 -7.208244e-01 -3.298335e-01 -9.370256e-02 7.982219e-01
290+ Electronic dipole moment: 46 4.869130e-01 1.946943e-02 -3.160411e-02 4.883259e-01 1.237610e+00 4.948637e-02 -8.032965e-02 1.241201e+00
291+ Electronic dipole moment: 47 -7.244462e-02 -1.102797e-02 9.537725e-03 7.389727e-02 -1.841359e-01 -2.803030e-02 2.424248e-02 1.878282e-01
292+ Electronic dipole moment: 48 3.432769e-01 -8.971716e-02 1.313344e-02 3.550503e-01 8.725230e-01 -2.280383e-01 3.338189e-02 9.024479e-01
293+ Electronic dipole moment: 49 2.308262e-01 -5.333250e-02 -1.165058e-02 2.371936e-01 5.867018e-01 -1.355577e-01 -2.961282e-02 6.028862e-01
294+
295+ | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
296+ Transition dipole moment: 0 -> 1 1.816002e-02 2.201292e-02 6.006687e-01 6.013462e-01 4.615817e-02 5.595129e-02 1.526748e+00 1.528470e+00
297+ Transition dipole moment: 0 -> 2 7.633253e-02 6.006544e-01 -1.887082e-02 6.057792e-01 1.940180e-01 1.526711e+00 -4.796486e-02 1.539737e+00
298+ Transition dipole moment: 0 -> 3 -4.760309e-03 -9.783772e-03 1.725650e-03 1.101638e-02 -1.209950e-02 -2.486787e-02 4.386165e-03 2.800085e-02
299+ Transition dipole moment: 0 -> 4 -1.355815e-03 3.713544e-02 -9.550730e-03 3.836790e-02 -3.446139e-03 9.438889e-02 -2.427554e-02 9.752149e-02
300+ Transition dipole moment: 0 -> 5 7.519027e-01 -6.411535e-02 -6.697046e-03 7.546611e-01 1.911147e+00 -1.629650e-01 -1.702220e-02 1.918158e+00
301+ Transition dipole moment: 0 -> 6 7.851075e-02 5.781276e-03 8.781135e-03 7.921155e-02 1.995545e-01 1.469454e-02 2.231942e-02 2.013357e-01
302+ Transition dipole moment: 0 -> 7 -1.421625e-03 -1.832990e-02 3.370881e-02 3.839649e-02 -3.613412e-03 -4.658996e-02 8.567927e-02 9.759415e-02
303+ Transition dipole moment: 0 -> 8 -1.173251e-03 -2.691986e-03 7.392701e-04 3.028172e-03 -2.982107e-03 -6.842348e-03 1.879038e-03 7.696848e-03
304+ Transition dipole moment: 0 -> 9 5.741234e-02 1.524906e-01 9.031831e-03 1.631904e-01 1.459276e-01 3.875924e-01 2.295663e-02 4.147888e-01
305+ Transition dipole moment: 0 -> 10 -3.602896e-02 -4.418831e-02 -1.144680e-01 1.278813e-01 -9.157649e-02 -1.123155e-01 -2.909487e-01 3.250418e-01
306+ Transition dipole moment: 0 -> 11 1.215621e-01 5.922387e-01 -5.955192e-02 6.075117e-01 3.089802e-01 1.505321e+00 -1.513659e-01 1.544141e+00
307+ Transition dipole moment: 0 -> 12 -1.172043e-02 -7.571266e-02 -7.308069e-01 7.348119e-01 -2.979036e-02 -1.924424e-01 -1.857526e+00 1.867706e+00
308+ Transition dipole moment: 0 -> 13 -6.572708e-01 -5.325660e-02 -3.157722e-02 6.601805e-01 -1.670616e+00 -1.353648e-01 -8.026131e-02 1.678012e+00
309+ Transition dipole moment: 0 -> 14 3.040647e-01 1.297747e-02 -4.508307e-02 3.076625e-01 7.728554e-01 3.298544e-02 -1.145897e-01 7.820002e-01
310+ Transition dipole moment: 0 -> 15 3.626951e-02 1.738186e-02 2.508315e-02 4.740012e-02 9.218793e-02 4.418030e-02 6.375503e-02 1.204791e-01
311+ Transition dipole moment: 0 -> 16 -5.637971e-02 3.237301e-02 -9.621118e-03 6.572099e-02 -1.433030e-01 8.228400e-02 -2.445445e-02 1.670461e-01
312+ Transition dipole moment: 0 -> 17 1.966879e-01 -1.011647e-02 3.542303e-03 1.969798e-01 4.999310e-01 -2.571350e-02 9.003639e-03 5.006728e-01
313+ Transition dipole moment: 0 -> 18 5.030278e-02 -4.389963e-02 -8.853060e-01 8.878199e-01 1.278569e-01 -1.115817e-01 -2.250224e+00 2.256614e+00
314+ Transition dipole moment: 0 -> 19 1.373652e-01 1.025575e-02 -4.272912e-02 1.442226e-01 3.491477e-01 2.606753e-02 -1.086066e-01 3.665774e-01
315+ Transition dipole moment: 0 -> 20 1.833845e-01 -9.572945e-01 6.564648e-02 9.769094e-01 4.661171e-01 -2.433200e+00 1.668567e-01 2.483057e+00
316+ Transition dipole moment: 0 -> 21 -1.219875e-02 8.049629e-03 4.249221e-03 1.522044e-02 -3.100613e-02 2.046012e-02 1.080045e-02 3.868652e-02
317+ Transition dipole moment: 0 -> 22 -3.536283e-02 9.601016e-05 7.548296e-03 3.615958e-02 -8.988336e-02 2.440335e-04 1.918586e-02 9.190851e-02
318+ Transition dipole moment: 0 -> 23 5.463187e-03 -5.923888e-02 8.626587e-01 8.647075e-01 1.388604e-02 -1.505702e-01 2.192660e+00 2.197868e+00
319+ Transition dipole moment: 0 -> 24 4.299134e-02 8.143660e-01 9.296786e-02 8.207821e-01 1.092731e-01 2.069912e+00 2.363008e-01 2.086221e+00
320+ Transition dipole moment: 0 -> 25 8.066258e-01 1.988667e-01 2.930515e-03 8.307838e-01 2.050239e+00 5.054687e-01 7.448628e-03 2.111642e+00
321+ Transition dipole moment: 0 -> 26 -1.914500e-02 7.024923e-02 -1.378324e-01 1.558822e-01 -4.866173e-02 1.785558e-01 -3.503352e-01 3.962131e-01
322+ Transition dipole moment: 0 -> 27 2.257493e-02 -8.859571e-02 1.346011e-01 1.627154e-01 5.737976e-02 -2.251879e-01 3.421220e-01 4.135813e-01
323+ Transition dipole moment: 0 -> 28 -9.458500e-02 3.175079e-01 4.293678e-01 5.423231e-01 -2.404111e-01 8.070248e-01 1.091344e+00 1.378448e+00
324+ Transition dipole moment: 0 -> 29 2.688823e-02 -9.961667e-02 6.733013e-01 6.811615e-01 6.834307e-02 -2.532004e-01 1.711361e+00 1.731340e+00
325+ Transition dipole moment: 0 -> 30 1.644205e-01 -7.693755e-01 7.793242e-02 7.905987e-01 4.179154e-01 -1.955558e+00 1.980845e-01 2.009502e+00
326+ Transition dipole moment: 0 -> 31 -9.062219e-03 -4.478920e-02 -2.130906e-01 2.179354e-01 -2.303387e-02 -1.138428e-01 -5.416225e-01 5.539365e-01
327+ Transition dipole moment: 0 -> 32 7.482343e-02 -1.862845e-02 -1.155606e-02 7.796863e-02 1.901822e-01 -4.734880e-02 -2.937259e-02 1.981765e-01
328+ Transition dipole moment: 0 -> 33 -7.056017e-03 3.621854e-03 2.353980e-03 8.273236e-03 -1.793461e-02 9.205837e-03 5.983223e-03 2.102847e-02
329+ Transition dipole moment: 0 -> 34 -1.683991e-03 2.554481e-03 2.367630e-03 3.868704e-03 -4.280280e-03 6.492844e-03 6.017917e-03 9.833267e-03
330+ Transition dipole moment: 0 -> 35 9.954716e-01 -1.821557e-02 -4.649152e-03 9.956491e-01 2.530237e+00 -4.629936e-02 -1.181697e-02 2.530688e+00
331+ Transition dipole moment: 0 -> 36 -8.461485e-03 -5.894984e-03 -3.490078e-03 1.088707e-02 -2.150695e-02 -1.498356e-02 -8.870895e-03 2.767217e-02
332+ Transition dipole moment: 0 -> 37 1.747083e-01 3.035987e-02 6.970318e-03 1.774635e-01 4.440644e-01 7.716711e-02 1.771678e-02 4.510674e-01
333+ Transition dipole moment: 0 -> 38 -1.376540e-02 2.117361e-02 2.287825e-01 2.301722e-01 -3.498816e-02 5.381796e-02 5.815072e-01 5.850395e-01
334+ Transition dipole moment: 0 -> 39 6.320460e-03 1.647900e-02 -2.052918e-01 2.060491e-01 1.606501e-02 4.188545e-02 -5.217998e-01 5.237247e-01
335+ Transition dipole moment: 0 -> 40 1.163611e-02 -5.958236e-02 -2.679928e-02 6.636006e-02 2.957605e-02 -1.514433e-01 -6.811699e-02 1.686705e-01
336+ Transition dipole moment: 0 -> 41 -3.803020e-02 3.269466e-01 -1.427425e-02 3.294603e-01 -9.666314e-02 8.310155e-01 -3.628154e-02 8.374048e-01
337+ Transition dipole moment: 0 -> 42 6.199524e-02 5.626028e-03 3.523620e-03 6.234964e-02 1.575762e-01 1.429994e-02 8.956150e-03 1.584770e-01
338+ Transition dipole moment: 0 -> 43 7.485521e-01 4.779958e-03 3.681053e-03 7.485764e-01 1.902630e+00 1.214944e-02 9.356305e-03 1.902692e+00
339+ Transition dipole moment: 0 -> 44 5.870452e-02 3.712041e-03 1.107456e-03 5.883219e-02 1.492120e-01 9.435068e-03 2.814873e-03 1.495365e-01
340+ Transition dipole moment: 0 -> 45 8.886961e-03 -2.111698e-03 -1.481154e-02 1.740169e-02 2.258841e-02 -5.367402e-03 -3.764718e-02 4.423070e-02
341+ Transition dipole moment: 0 -> 46 7.720233e-03 -1.588283e-03 -5.974635e-02 6.026401e-02 1.962288e-02 -4.037014e-03 -1.518601e-01 1.531759e-01
342+ Transition dipole moment: 0 -> 47 3.807372e-03 6.885691e-03 2.101261e-02 2.243744e-02 9.677377e-03 1.750168e-02 5.340874e-02 5.703029e-02
343+ Transition dipole moment: 0 -> 48 1.949550e-02 -5.988391e-02 7.544402e-04 6.298196e-02 4.955263e-02 -1.522098e-01 1.917596e-03 1.600842e-01
344+ Transition dipole moment: 0 -> 49 9.910273e-02 9.947454e-03 3.077606e-03 9.964825e-02 2.518941e-01 2.528391e-02 7.822497e-03 2.532806e-01
345+
346+
347+ Elapsed time(omp) for the CIS = 0.024507[s].
348+********** DONE: ZINDO/S-CIS **********
349+
350+
351+
352+ ========= Initial conditions
353+ Energies:
354+ | kind | [a.u.] | [eV] |
355+ Core kinetic: 0.000000e+00 0.000000e+00
356+ Core repulsion: 2.671333e+01 7.269124e+02
357+ Electronic
358+ (inc. core rep.): -4.912965e+00 -1.336896e+02
359+ Total: -4.912965e+00 -1.336896e+02
360+
361+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
362+ Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
363+ Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
364+ Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
365+ Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
366+ Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
367+ Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
368+ Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
369+ Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
370+
371+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
372+ Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
373+
374+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
375+ Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
376+
377+ | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
378+ Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
379+ Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
380+ Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
381+ Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
382+ Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
383+ Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
384+ Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
385+ Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
386+
387+
388+ ========== START: MD step 1
389+********** START: ZINDO/S-SCF **********
390+ | RMS density | DIIS error | DIIS on/off | damping on/off |
391+ SCF iter 0 3.012931e-05 0.000000e+00
392+ SCF iter 1 6.151700e-06 1.555408e-04
393+ SCF iter 2 1.384964e-06 3.482139e-05
394+ SCF iter 3 3.047989e-07 7.004300e-06
395+
396+
397+
398+ ZINDO/S-SCF met convergence criterion(^^b
399+
400+
401+ | i-th | occ/unocc | e[a.u.] | e[eV] |
402+ Energy of MO: 0 occ -1.391002e+00 -3.785140e+01
403+ Energy of MO: 1 occ -9.529724e-01 -2.593191e+01
404+ Energy of MO: 2 occ -6.905779e-01 -1.879173e+01
405+ Energy of MO: 3 occ -6.836936e-01 -1.860440e+01
406+ Energy of MO: 4 occ -5.644437e-01 -1.535942e+01
407+ Energy of MO: 5 occ -4.972347e-01 -1.353055e+01
408+ Energy of MO: 6 occ -4.889254e-01 -1.330444e+01
409+ Energy of MO: 7 unocc 1.399863e-01 3.809251e+00
410+ Energy of MO: 8 unocc 1.648523e-01 4.485894e+00
411+ Energy of MO: 9 unocc 2.514517e-01 6.842403e+00
412+ Energy of MO: 10 unocc 2.566716e-01 6.984445e+00
413+ Energy of MO: 11 unocc 2.619730e-01 7.128705e+00
414+ Energy of MO: 12 unocc 2.638385e-01 7.179468e+00
415+ Energy of MO: 13 unocc 3.421475e-01 9.310382e+00
416+
417+ | [a.u.] | [eV] |
418+ Electronic energy(SCF): -5.343724e+00 -1.454113e+02
419+ Note that this electronic energy includes core-repulsions.
420+
421+ | [a.u.] | [eV] |
422+ Core repulsion energy: 2.670698e+01 7.267398e+02
423+
424+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
425+ Total Dipole moment(SCF): 1.297713e-01 -2.689427e-02 -9.165900e-03 1.328454e-01 3.298457e-01 -6.835843e-02 -2.329740e-02 3.376594e-01
426+
427+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
428+ Electronic Dipole moment(SCF): 1.574583e-01 -1.558789e-02 4.965335e-03 1.583059e-01 4.002192e-01 -3.962048e-02 1.262062e-02 4.023735e-01
429+
430+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
431+ Core Dipole moment: -2.768702e-02 -1.130638e-02 -1.413123e-02 3.307714e-02 -7.037341e-02 -2.873795e-02 -3.591802e-02 8.407372e-02
432+
433+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
434+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.154986e-02
435+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.264390e-02
436+ Mulliken charge(SCF): 0 2 H 1.000000e+00 2.324139e-02
437+ Mulliken charge(SCF): 0 3 H 1.000000e+00 1.217279e-02
438+ Mulliken charge(SCF): 0 4 H 1.000000e+00 1.484305e-02
439+ Mulliken charge(SCF): 0 5 H 1.000000e+00 1.576610e-02
440+ Mulliken charge(SCF): 0 6 H 1.000000e+00 1.597562e-02
441+ Mulliken charge(SCF): 0 7 H 1.000000e+00 2.219481e-02
442+
443+ Elapsed time(omp) for the SCF = 0.008297[s].
444+********** DONE: ZINDO/S-SCF **********
445+
446+
447+********** START: ZINDO/S-CIS **********
448+----------- START: Calculation of the CIS matrix -----------
449+ Elapsed time(omp) for the calc. of the CIS matrix = 0.011966[s].
450+----------- DONE: Calculation of the CIS matrix -----------
451+
452+ ====== START: Direct-CIS =====
453+
454+ ====== DONE: Direct-CIS =====
455+
456+
457+ | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
458+ Excitation energies: 1 4.276559e-01 1.163720e+01 9.852488e-01 (6 -> 7)
459+ Excitation energies: 2 4.354300e-01 1.184875e+01 9.851206e-01 (5 -> 7)
460+ Excitation energies: 3 4.502573e-01 1.225222e+01 9.815643e-01 (6 -> 8)
461+ Excitation energies: 4 4.568217e-01 1.243085e+01 9.782081e-01 (5 -> 8)
462+ Excitation energies: 5 4.986522e-01 1.356913e+01 9.919595e-01 (4 -> 7)
463+ Excitation energies: 6 5.091360e-01 1.385441e+01 9.557023e-01 (4 -> 8)
464+ Excitation energies: 7 5.168372e-01 1.406397e+01 6.824304e-01 (6 -> 12)
465+ Excitation energies: 8 5.209699e-01 1.417643e+01 -7.053834e-01 (6 -> 11)
466+ Excitation energies: 9 5.350979e-01 1.456087e+01 -6.433145e-01 (6 -> 9)
467+ Excitation energies: 10 5.374209e-01 1.462408e+01 6.642274e-01 (6 -> 12)
468+ Excitation energies: 11 5.399849e-01 1.469386e+01 -6.396351e-01 (6 -> 10)
469+ Excitation energies: 12 5.469911e-01 1.488450e+01 6.341059e-01 (6 -> 11)
470+ Excitation energies: 13 5.732337e-01 1.559861e+01 6.338304e-01 (5 -> 11)
471+ Excitation energies: 14 5.751313e-01 1.565024e+01 8.544869e-01 (4 -> 9)
472+ Excitation energies: 15 5.791634e-01 1.575996e+01 8.757651e-01 (4 -> 10)
473+ Excitation energies: 16 5.850981e-01 1.592146e+01 -6.521026e-01 (4 -> 11)
474+ Excitation energies: 17 5.856219e-01 1.593571e+01 6.614455e-01 (4 -> 12)
475+ Excitation energies: 18 6.013091e-01 1.636258e+01 7.889690e-01 (6 -> 13)
476+ Excitation energies: 19 6.057021e-01 1.648212e+01 6.396753e-01 (5 -> 12)
477+ Excitation energies: 20 6.148194e-01 1.673022e+01 7.671727e-01 (5 -> 13)
478+ Excitation energies: 21 6.199444e-01 1.686968e+01 9.856634e-01 (3 -> 7)
479+ Excitation energies: 22 6.267215e-01 1.705410e+01 9.846358e-01 (2 -> 7)
480+ Excitation energies: 23 6.535157e-01 1.778321e+01 9.482204e-01 (3 -> 8)
481+ Excitation energies: 24 6.594426e-01 1.794449e+01 9.460839e-01 (2 -> 8)
482+ Excitation energies: 25 7.066031e-01 1.922780e+01 6.952704e-01 (4 -> 13)
483+ Excitation energies: 26 7.241911e-01 1.970640e+01 -6.775447e-01 (2 -> 9)
484+ Excitation energies: 27 7.282776e-01 1.981760e+01 -6.956982e-01 (3 -> 11)
485+ Excitation energies: 28 7.371647e-01 2.005943e+01 5.801119e-01 (3 -> 9)
486+ Excitation energies: 29 7.379316e-01 2.008030e+01 7.292444e-01 (3 -> 12)
487+ Excitation energies: 30 7.388625e-01 2.010563e+01 5.993447e-01 (3 -> 10)
488+ Excitation energies: 31 7.404538e-01 2.014893e+01 6.686804e-01 (3 -> 11)
489+ Excitation energies: 32 7.848377e-01 2.135669e+01 6.221355e-01 (2 -> 11)
490+ Excitation energies: 33 7.867718e-01 2.140932e+01 9.766259e-01 (3 -> 13)
491+ Excitation energies: 34 7.954698e-01 2.164601e+01 9.387844e-01 (2 -> 13)
492+ Excitation energies: 35 8.244787e-01 2.243539e+01 5.763941e-01 (4 -> 13)
493+ Excitation energies: 36 9.083215e-01 2.471688e+01 9.132090e-01 (1 -> 7)
494+ Excitation energies: 37 9.616440e-01 2.616788e+01 8.902421e-01 (1 -> 8)
495+ Excitation energies: 38 1.003960e+00 2.731936e+01 9.951747e-01 (1 -> 9)
496+ Excitation energies: 39 1.009165e+00 2.746099e+01 9.949558e-01 (1 -> 10)
497+ Excitation energies: 40 1.014915e+00 2.761747e+01 9.864004e-01 (1 -> 11)
498+ Excitation energies: 41 1.017038e+00 2.767523e+01 9.857869e-01 (1 -> 12)
499+ Excitation energies: 42 1.088514e+00 2.962021e+01 9.743003e-01 (1 -> 13)
500+ Excitation energies: 43 1.352754e+00 3.681060e+01 9.746811e-01 (0 -> 7)
501+ Excitation energies: 44 1.358791e+00 3.697489e+01 9.932472e-01 (0 -> 8)
502+ Excitation energies: 45 1.437606e+00 3.911956e+01 9.126840e-01 (0 -> 9)
503+ Excitation energies: 46 1.445426e+00 3.933235e+01 8.983228e-01 (0 -> 10)
504+ Excitation energies: 47 1.448136e+00 3.940609e+01 8.680721e-01 (0 -> 12)
505+ Excitation energies: 48 1.452630e+00 3.952838e+01 8.851702e-01 (0 -> 11)
506+ Excitation energies: 49 1.552843e+00 4.225536e+01 9.840627e-01 (0 -> 13)
507+
508+ | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
509+ Total dipole moment: 0 1.297713e-01 -2.689427e-02 -9.165900e-03 1.328454e-01 3.298457e-01 -6.835843e-02 -2.329740e-02 3.376594e-01
510+ Total dipole moment: 1 2.284085e-01 -1.879263e-02 2.603122e-03 2.291951e-01 5.805566e-01 -4.776610e-02 6.616477e-03 5.825558e-01
511+ Total dipole moment: 2 1.430656e-01 -2.948666e-02 -9.057507e-03 1.463533e-01 3.636366e-01 -7.494763e-02 -2.302189e-02 3.719929e-01
512+ Total dipole moment: 3 2.569295e-01 -1.931437e-02 7.595313e-04 2.576556e-01 6.530499e-01 -4.909223e-02 1.930536e-03 6.548953e-01
513+ Total dipole moment: 4 1.750361e-01 -2.959704e-02 -1.073406e-02 1.778450e-01 4.448975e-01 -7.522818e-02 -2.728326e-02 4.520370e-01
514+ Total dipole moment: 5 2.009570e-01 -4.246389e-02 -1.902975e-02 2.062741e-01 5.107818e-01 -1.079325e-01 -4.836882e-02 5.242966e-01
515+ Total dipole moment: 6 2.195294e-01 -4.079556e-02 -1.929412e-02 2.241198e-01 5.579881e-01 -1.036920e-01 -4.904078e-02 5.696558e-01
516+ Total dipole moment: 7 -1.792980e-01 -1.932667e-02 -1.769898e-05 1.803366e-01 -4.557301e-01 -4.912352e-02 -4.498633e-05 4.583700e-01
517+ Total dipole moment: 8 5.498330e-01 -1.625519e-02 5.720861e-03 5.501030e-01 1.397536e+00 -4.131657e-02 1.454098e-02 1.398223e+00
518+ Total dipole moment: 9 -1.206678e-01 -2.145770e-02 -1.492929e-03 1.225699e-01 -3.067070e-01 -5.454006e-02 -3.794648e-03 3.115417e-01
519+ Total dipole moment: 10 -4.245079e-02 4.315559e-04 3.308187e-04 4.245427e-02 -1.078992e-01 1.096906e-03 8.408575e-04 1.079080e-01
520+ Total dipole moment: 11 4.923155e-01 -6.054697e-03 -1.715026e-04 4.923528e-01 1.251341e+00 -1.538951e-02 -4.359163e-04 1.251436e+00
521+ Total dipole moment: 12 4.702525e-01 -1.800080e-02 1.711295e-03 4.706000e-01 1.195263e+00 -4.575347e-02 4.349679e-03 1.196146e+00
522+ Total dipole moment: 13 2.630473e-01 -5.408279e-02 5.760177e-04 2.685501e-01 6.685996e-01 -1.374648e-01 1.464091e-03 6.825863e-01
523+ Total dipole moment: 14 -1.474769e-01 -1.101436e-01 -2.777134e-02 1.861513e-01 -3.748490e-01 -2.799570e-01 -7.058772e-02 4.731494e-01
524+ Total dipole moment: 15 6.845135e-01 5.576877e-02 -2.480654e-02 6.872294e-01 1.739860e+00 1.417501e-01 -6.305194e-02 1.746763e+00
525+ Total dipole moment: 16 2.581969e-01 -3.382039e-02 5.553654e-03 2.604617e-01 6.562711e-01 -8.596287e-02 1.411598e-02 6.620277e-01
526+ Total dipole moment: 17 1.637082e-01 -3.876401e-03 4.353039e-03 1.638119e-01 4.161047e-01 -9.852831e-03 1.106432e-02 4.163684e-01
527+ Total dipole moment: 18 3.482815e-01 -1.063946e-02 -3.969291e-03 3.484666e-01 8.852435e-01 -2.704283e-02 -1.008893e-02 8.857139e-01
528+ Total dipole moment: 19 -1.394794e-02 1.730101e-02 5.204532e-03 2.282449e-02 -3.545214e-02 4.397479e-02 1.322860e-02 5.801407e-02
529+ Total dipole moment: 20 3.572665e-01 -4.034576e-02 1.679519e-03 3.595413e-01 9.080811e-01 -1.025487e-01 4.268912e-03 9.138631e-01
530+ Total dipole moment: 21 -1.291371e-02 -5.532923e-02 -4.638093e-03 5.700526e-02 -3.282338e-02 -1.406329e-01 -1.178886e-02 1.448930e-01
531+ Total dipole moment: 22 4.018651e-02 -8.076929e-03 -2.441267e-02 4.770924e-02 1.021439e-01 -2.052951e-02 -6.205083e-02 1.212648e-01
532+ Total dipole moment: 23 4.840334e-02 -5.255890e-02 -5.611159e-03 7.167152e-02 1.230290e-01 -1.335914e-01 -1.426215e-02 1.821709e-01
533+ Total dipole moment: 24 9.441681e-02 -1.117695e-02 -2.389492e-02 9.803278e-02 2.399836e-01 -2.840899e-02 -6.073484e-02 2.491745e-01
534+ Total dipole moment: 25 1.115988e-01 -3.436495e-02 -1.410772e-02 1.176192e-01 2.836559e-01 -8.734701e-02 -3.585826e-02 2.989582e-01
535+ Total dipole moment: 26 -2.990760e-01 -3.750935e-02 -1.780796e-02 3.019446e-01 -7.601756e-01 -9.533929e-02 -4.526334e-02 7.674668e-01
536+ Total dipole moment: 27 2.827942e-01 -4.243209e-02 -6.215349e-03 2.860274e-01 7.187913e-01 -1.078516e-01 -1.579784e-02 7.270093e-01
537+ Total dipole moment: 28 -1.838191e-01 -4.781404e-02 -1.224762e-02 1.903304e-01 -4.672216e-01 -1.215312e-01 -3.113035e-02 4.837716e-01
538+ Total dipole moment: 29 -2.084721e-01 2.004774e-03 -4.554936e-04 2.084823e-01 -5.298834e-01 5.095628e-03 -1.157750e-03 5.299092e-01
539+ Total dipole moment: 30 1.955802e-01 2.346377e-02 -5.872577e-03 1.970702e-01 4.971154e-01 5.963898e-02 -1.492660e-02 5.009025e-01
540+ Total dipole moment: 31 4.016773e-01 -1.157253e-02 -8.418421e-03 4.019321e-01 1.020962e+00 -2.941445e-02 -2.139750e-02 1.021610e+00
541+ Total dipole moment: 32 2.185277e-01 -3.673790e-02 -7.768249e-03 2.217304e-01 5.554421e-01 -9.337845e-02 -1.974492e-02 5.635826e-01
542+ Total dipole moment: 33 1.190849e-01 -4.505101e-02 6.903944e-04 1.273235e-01 3.026836e-01 -1.145083e-01 1.754808e-03 3.236241e-01
543+ Total dipole moment: 34 1.790154e-01 -2.742921e-03 -1.711741e-02 1.798528e-01 4.550118e-01 -6.971811e-03 -4.350811e-02 4.571404e-01
544+ Total dipole moment: 35 9.241873e-02 -1.505531e-02 -1.163579e-02 9.435717e-02 2.349050e-01 -3.826680e-02 -2.957523e-02 2.398321e-01
545+ Total dipole moment: 36 1.400664e-01 -3.913312e-02 -1.361348e-02 1.460662e-01 3.560134e-01 -9.946649e-02 -3.460201e-02 3.712633e-01
546+ Total dipole moment: 37 1.454388e-01 -3.565776e-02 -1.532334e-02 1.505282e-01 3.696687e-01 -9.063300e-02 -3.894805e-02 3.826045e-01
547+ Total dipole moment: 38 -4.455796e-01 -1.411357e-01 -3.515194e-02 4.687175e-01 -1.132551e+00 -3.587312e-01 -8.934734e-02 1.191361e+00
548+ Total dipole moment: 39 7.266227e-01 7.847773e-02 -2.966708e-02 7.314502e-01 1.846891e+00 1.994705e-01 -7.540621e-02 1.859161e+00
549+ Total dipole moment: 40 5.168549e-01 -9.220117e-02 1.645361e-02 5.252721e-01 1.313714e+00 -2.343520e-01 4.182092e-02 1.335109e+00
550+ Total dipole moment: 41 -2.106081e-01 3.996720e-02 1.274469e-02 2.147454e-01 -5.353126e-01 1.015865e-01 3.239378e-02 5.458285e-01
551+ Total dipole moment: 42 2.560885e-01 -2.986062e-02 -9.204619e-03 2.579878e-01 6.509122e-01 -7.589814e-02 -2.339581e-02 6.557397e-01
552+ Total dipole moment: 43 7.579149e-02 -7.403013e-02 -3.107098e-02 1.104093e-01 1.926428e-01 -1.881659e-01 -7.897456e-02 2.806325e-01
553+ Total dipole moment: 44 1.089042e-01 -7.571908e-02 -3.300988e-02 1.366863e-01 2.768068e-01 -1.924588e-01 -8.390275e-02 3.474220e-01
554+ Total dipole moment: 45 -3.101805e-01 -1.409414e-01 -5.100515e-02 3.444966e-01 -7.884002e-01 -3.582374e-01 -1.296422e-01 8.756233e-01
555+ Total dipole moment: 46 4.587002e-01 8.045783e-03 -4.580165e-02 4.610514e-01 1.165900e+00 2.045034e-02 -1.164162e-01 1.171876e+00
556+ Total dipole moment: 47 -1.011557e-01 -2.231002e-02 -4.583391e-03 1.036881e-01 -2.571122e-01 -5.670642e-02 -1.164982e-02 2.635489e-01
557+ Total dipole moment: 48 3.161505e-01 -1.010368e-01 -9.130854e-04 3.319042e-01 8.035746e-01 -2.568100e-01 -2.320832e-03 8.436166e-01
558+ Total dipole moment: 49 2.031752e-01 -6.463831e-02 -2.577873e-02 2.147622e-01 5.164199e-01 -1.642942e-01 -6.552302e-02 5.458712e-01
559+
560+ | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
561+ Electronic dipole moment: 0 1.574583e-01 -1.558789e-02 4.965335e-03 1.583059e-01 4.002192e-01 -3.962048e-02 1.262062e-02 4.023735e-01
562+ Electronic dipole moment: 1 2.560955e-01 -7.486249e-03 1.673436e-02 2.567508e-01 6.509300e-01 -1.902815e-02 4.253450e-02 6.525957e-01
563+ Electronic dipole moment: 2 1.707527e-01 -1.818028e-02 5.073728e-03 1.717927e-01 4.340100e-01 -4.620968e-02 1.289613e-02 4.366536e-01
564+ Electronic dipole moment: 3 2.846166e-01 -8.007989e-03 1.489077e-02 2.851183e-01 7.234233e-01 -2.035428e-02 3.784856e-02 7.246986e-01
565+ Electronic dipole moment: 4 2.027231e-01 -1.829066e-02 3.397175e-03 2.035749e-01 5.152709e-01 -4.649023e-02 8.634760e-03 5.174360e-01
566+ Electronic dipole moment: 5 2.286440e-01 -3.115752e-02 -4.898520e-03 2.308091e-01 5.811552e-01 -7.919452e-02 -1.245080e-02 5.866584e-01
567+ Electronic dipole moment: 6 2.472164e-01 -2.948918e-02 -5.162888e-03 2.490225e-01 6.283615e-01 -7.495403e-02 -1.312276e-02 6.329522e-01
568+ Electronic dipole moment: 7 -1.516109e-01 -8.020297e-03 1.411354e-02 1.524775e-01 -3.853567e-01 -2.038557e-02 3.587304e-02 3.875593e-01
569+ Electronic dipole moment: 8 5.775200e-01 -4.948809e-03 1.985210e-02 5.778823e-01 1.467910e+00 -1.257862e-02 5.045900e-02 1.468831e+00
570+ Electronic dipole moment: 9 -9.298077e-02 -1.015133e-02 1.263831e-02 9.438326e-02 -2.363336e-01 -2.580210e-02 3.212338e-02 2.398984e-01
571+ Electronic dipole moment: 10 -1.476377e-02 1.173793e-02 1.446205e-02 2.376760e-02 -3.752576e-02 2.983486e-02 3.675888e-02 6.041123e-02
572+ Electronic dipole moment: 11 5.200025e-01 5.251680e-03 1.395973e-02 5.202164e-01 1.321715e+00 1.334844e-02 3.548211e-02 1.322258e+00
573+ Electronic dipole moment: 12 4.979395e-01 -6.694420e-03 1.584253e-02 4.982364e-01 1.265636e+00 -1.701552e-02 4.026770e-02 1.266391e+00
574+ Electronic dipole moment: 13 2.907343e-01 -4.277642e-02 1.470725e-02 2.942321e-01 7.389730e-01 -1.087268e-01 3.738211e-02 7.478636e-01
575+ Electronic dipole moment: 14 -1.197899e-01 -9.883717e-02 -1.364011e-02 1.558989e-01 -3.044756e-01 -2.512191e-01 -3.466970e-02 3.962555e-01
576+ Electronic dipole moment: 15 7.122006e-01 6.707514e-02 -1.067530e-02 7.154318e-01 1.810234e+00 1.704880e-01 -2.713391e-02 1.818447e+00
577+ Electronic dipole moment: 16 2.858839e-01 -2.251401e-02 1.968489e-02 2.874439e-01 7.266445e-01 -5.722492e-02 5.003401e-02 7.306096e-01
578+ Electronic dipole moment: 17 1.913952e-01 7.429977e-03 1.848427e-02 1.924292e-01 4.864781e-01 1.888512e-02 4.698235e-02 4.891063e-01
579+ Electronic dipole moment: 18 3.759685e-01 6.669131e-04 1.016194e-02 3.761064e-01 9.556169e-01 1.695124e-03 2.582909e-02 9.559674e-01
580+ Electronic dipole moment: 19 1.373908e-02 2.860739e-02 1.933577e-02 3.716203e-02 3.492127e-02 7.271274e-02 4.914663e-02 9.445649e-02
581+ Electronic dipole moment: 20 3.849536e-01 -2.903938e-02 1.581075e-02 3.863709e-01 9.784545e-01 -7.381076e-02 4.018694e-02 9.820572e-01
582+ Electronic dipole moment: 21 1.477331e-02 -4.402286e-02 9.493142e-03 4.739602e-02 3.755003e-02 -1.118950e-01 2.412917e-02 1.204687e-01
583+ Electronic dipole moment: 22 6.787354e-02 3.229449e-03 -1.028144e-02 6.872375e-02 1.725174e-01 8.208442e-03 -2.613281e-02 1.746784e-01
584+ Electronic dipole moment: 23 7.609036e-02 -4.125253e-02 8.520076e-03 8.697187e-02 1.934025e-01 -1.048535e-01 2.165588e-02 2.210605e-01
585+ Electronic dipole moment: 24 1.221038e-01 1.294233e-04 -9.763686e-03 1.224936e-01 3.103571e-01 3.289613e-04 -2.481682e-02 3.113479e-01
586+ Electronic dipole moment: 25 1.392858e-01 -2.305857e-02 2.351359e-05 1.411816e-01 3.540293e-01 -5.860906e-02 5.976560e-05 3.588479e-01
587+ Electronic dipole moment: 26 -2.713890e-01 -2.620298e-02 -3.676728e-03 2.726758e-01 -6.898022e-01 -6.660133e-02 -9.345312e-03 6.930729e-01
588+ Electronic dipole moment: 27 3.104812e-01 -3.112572e-02 7.915886e-03 3.121379e-01 7.891647e-01 -7.911370e-02 2.012018e-02 7.933755e-01
589+ Electronic dipole moment: 28 -1.561321e-01 -3.650766e-02 1.883616e-03 1.603545e-01 -3.968482e-01 -9.279324e-02 4.787675e-03 4.075807e-01
590+ Electronic dipole moment: 29 -1.807851e-01 1.331115e-02 1.367574e-02 1.817896e-01 -4.595100e-01 3.383358e-02 3.476027e-02 4.620632e-01
591+ Electronic dipole moment: 30 2.232672e-01 3.477015e-02 8.258658e-03 2.261093e-01 5.674888e-01 8.837693e-02 2.099142e-02 5.747127e-01
592+ Electronic dipole moment: 31 4.293643e-01 -2.661565e-04 5.712814e-03 4.294024e-01 1.091335e+00 -6.765025e-04 1.452053e-02 1.091432e+00
593+ Electronic dipole moment: 32 2.462147e-01 -2.543153e-02 6.362986e-03 2.476064e-01 6.258155e-01 -6.464050e-02 1.617310e-02 6.293528e-01
594+ Electronic dipole moment: 33 1.467719e-01 -3.374463e-02 1.482163e-02 1.513287e-01 3.730570e-01 -8.577032e-02 3.767283e-02 3.846392e-01
595+ Electronic dipole moment: 34 2.067024e-01 8.563457e-03 -2.986171e-03 2.069013e-01 5.253852e-01 2.176614e-02 -7.590090e-03 5.258907e-01
596+ Electronic dipole moment: 35 1.201058e-01 -3.748935e-03 2.495445e-03 1.201902e-01 3.052784e-01 -9.528845e-03 6.342789e-03 3.054930e-01
597+ Electronic dipole moment: 36 1.677535e-01 -2.782674e-02 5.177597e-04 1.700465e-01 4.263868e-01 -7.072854e-02 1.316014e-03 4.322152e-01
598+ Electronic dipole moment: 37 1.731258e-01 -2.435138e-02 -1.192105e-03 1.748341e-01 4.400421e-01 -6.189505e-02 -3.030028e-03 4.443841e-01
599+ Electronic dipole moment: 38 -4.178926e-01 -1.298293e-01 -2.102071e-02 4.381001e-01 -1.062177e+00 -3.299933e-01 -5.342932e-02 1.113540e+00
600+ Electronic dipole moment: 39 7.543097e-01 8.978411e-02 -1.553585e-02 7.597932e-01 1.917264e+00 2.282085e-01 -3.948819e-02 1.931202e+00
601+ Electronic dipole moment: 40 5.445419e-01 -8.089479e-02 3.058485e-02 5.513667e-01 1.384088e+00 -2.056141e-01 7.773894e-02 1.401435e+00
602+ Electronic dipole moment: 41 -1.829211e-01 5.127357e-02 2.687593e-02 1.918630e-01 -4.649392e-01 1.303245e-01 6.831180e-02 4.876673e-01
603+ Electronic dipole moment: 42 2.837755e-01 -1.855424e-02 4.926616e-03 2.844241e-01 7.212856e-01 -4.716018e-02 1.252221e-02 7.229342e-01
604+ Electronic dipole moment: 43 1.034785e-01 -6.272375e-02 -1.693974e-02 1.221844e-01 2.630162e-01 -1.594279e-01 -4.305654e-02 3.105618e-01
605+ Electronic dipole moment: 44 1.365912e-01 -6.441271e-02 -1.887864e-02 1.521925e-01 3.471803e-01 -1.637208e-01 -4.798473e-02 3.868348e-01
606+ Electronic dipole moment: 45 -2.824934e-01 -1.296350e-01 -3.687391e-02 3.129976e-01 -7.180268e-01 -3.294995e-01 -9.372416e-02 7.955606e-01
607+ Electronic dipole moment: 46 4.863872e-01 1.935216e-02 -3.167041e-02 4.878012e-01 1.236273e+00 4.918830e-02 -8.049818e-02 1.239867e+00
608+ Electronic dipole moment: 47 -7.346868e-02 -1.100364e-02 9.547844e-03 7.489918e-02 -1.867388e-01 -2.796847e-02 2.426820e-02 1.903748e-01
609+ Electronic dipole moment: 48 3.438375e-01 -8.973042e-02 1.321815e-02 3.555988e-01 8.739480e-01 -2.280720e-01 3.359719e-02 9.038422e-01
610+ Electronic dipole moment: 49 2.308622e-01 -5.333193e-02 -1.164750e-02 2.372284e-01 5.867933e-01 -1.355563e-01 -2.960500e-02 6.029746e-01
611+
612+ | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
613+ Transition dipole moment: 0 -> 1 1.815517e-02 2.203871e-02 6.009702e-01 6.016482e-01 4.614584e-02 5.601681e-02 1.527514e+00 1.529237e+00
614+ Transition dipole moment: 0 -> 2 7.630392e-02 6.010066e-01 -1.890387e-02 6.061258e-01 1.939452e-01 1.527607e+00 -4.804886e-02 1.540619e+00
615+ Transition dipole moment: 0 -> 3 -4.758729e-03 -9.773441e-03 1.743797e-03 1.100938e-02 -1.209549e-02 -2.484161e-02 4.432292e-03 2.798306e-02
616+ Transition dipole moment: 0 -> 4 -1.360455e-03 3.714723e-02 -9.544216e-03 3.837785e-02 -3.457932e-03 9.441885e-02 -2.425898e-02 9.754679e-02
617+ Transition dipole moment: 0 -> 5 7.520136e-01 -6.416871e-02 -6.700464e-03 7.547761e-01 1.911428e+00 -1.631006e-01 -1.703088e-02 1.918450e+00
618+ Transition dipole moment: 0 -> 6 7.850861e-02 5.806906e-03 8.794676e-03 7.921280e-02 1.995490e-01 1.475969e-02 2.235384e-02 2.013389e-01
619+ Transition dipole moment: 0 -> 7 -1.422074e-03 -1.831802e-02 3.365059e-02 3.833972e-02 -3.614553e-03 -4.655977e-02 8.553127e-02 9.744986e-02
620+ Transition dipole moment: 0 -> 8 -1.182333e-03 -2.743151e-03 8.908513e-04 3.117115e-03 -3.005192e-03 -6.972395e-03 2.264319e-03 7.922917e-03
621+ Transition dipole moment: 0 -> 9 5.750696e-02 1.529860e-01 9.004768e-03 1.636852e-01 1.461681e-01 3.888518e-01 2.288784e-02 4.160465e-01
622+ Transition dipole moment: 0 -> 10 -3.607730e-02 -4.440481e-02 -1.147223e-01 1.281974e-01 -9.169936e-02 -1.128658e-01 -2.915950e-01 3.258452e-01
623+ Transition dipole moment: 0 -> 11 1.215983e-01 5.926037e-01 -5.965284e-02 6.078847e-01 3.090720e-01 1.506249e+00 -1.516224e-01 1.545089e+00
624+ Transition dipole moment: 0 -> 12 -1.171954e-02 -7.575315e-02 -7.312150e-01 7.352219e-01 -2.978810e-02 -1.925453e-01 -1.858564e+00 1.868748e+00
625+ Transition dipole moment: 0 -> 13 -6.591918e-01 -5.326420e-02 -3.142437e-02 6.620864e-01 -1.675499e+00 -1.353841e-01 -7.987281e-02 1.682856e+00
626+ Transition dipole moment: 0 -> 14 3.010400e-01 1.269511e-02 -4.544113e-02 3.047149e-01 7.651676e-01 3.226777e-02 -1.154999e-01 7.745082e-01
627+ Transition dipole moment: 0 -> 15 3.603087e-02 1.738977e-02 2.471646e-02 4.702692e-02 9.158135e-02 4.420041e-02 6.282298e-02 1.195305e-01
628+ Transition dipole moment: 0 -> 16 -5.753327e-02 3.277030e-02 -9.593870e-03 6.690301e-02 -1.462350e-01 8.329382e-02 -2.438519e-02 1.700505e-01
629+ Transition dipole moment: 0 -> 17 1.964739e-01 -1.043012e-02 3.514629e-03 1.967819e-01 4.993868e-01 -2.651072e-02 8.933296e-03 5.001698e-01
630+ Transition dipole moment: 0 -> 18 5.022646e-02 -4.392258e-02 -8.857839e-01 8.882933e-01 1.276630e-01 -1.116401e-01 -2.251439e+00 2.257817e+00
631+ Transition dipole moment: 0 -> 19 1.373200e-01 1.039844e-02 -4.302411e-02 1.442774e-01 3.490326e-01 2.643021e-02 -1.093564e-01 3.667167e-01
632+ Transition dipole moment: 0 -> 20 1.832961e-01 -9.577962e-01 6.567231e-02 9.773862e-01 4.658924e-01 -2.434475e+00 1.669224e-01 2.484268e+00
633+ Transition dipole moment: 0 -> 21 -1.220463e-02 8.078265e-03 4.347115e-03 1.526790e-02 -3.102108e-02 2.053291e-02 1.104927e-02 3.880714e-02
634+ Transition dipole moment: 0 -> 22 -3.540869e-02 2.430169e-04 7.553107e-03 3.620613e-02 -8.999994e-02 6.176875e-04 1.919809e-02 9.202683e-02
635+ Transition dipole moment: 0 -> 23 5.459950e-03 -5.902974e-02 8.628059e-01 8.648401e-01 1.387781e-02 -1.500387e-01 2.193034e+00 2.198205e+00
636+ Transition dipole moment: 0 -> 24 4.291565e-02 8.145543e-01 9.275544e-02 8.209410e-01 1.090807e-01 2.070391e+00 2.357609e-01 2.086624e+00
637+ Transition dipole moment: 0 -> 25 8.063280e-01 1.994606e-01 2.955855e-03 8.306372e-01 2.049482e+00 5.069783e-01 7.513036e-03 2.111270e+00
638+ Transition dipole moment: 0 -> 26 -1.920827e-02 7.022485e-02 -1.375903e-01 1.556650e-01 -4.882255e-02 1.784938e-01 -3.497198e-01 3.956610e-01
639+ Transition dipole moment: 0 -> 27 2.258655e-02 -8.835696e-02 1.343154e-01 1.623506e-01 5.740931e-02 -2.245810e-01 3.413957e-01 4.126542e-01
640+ Transition dipole moment: 0 -> 28 -9.427611e-02 3.150184e-01 4.240319e-01 5.365889e-01 -2.396260e-01 8.006970e-01 1.077782e+00 1.363873e+00
641+ Transition dipole moment: 0 -> 29 2.547900e-02 -9.403590e-02 6.765925e-01 6.835710e-01 6.476116e-02 -2.390155e-01 1.719727e+00 1.737464e+00
642+ Transition dipole moment: 0 -> 30 1.652345e-01 -7.713863e-01 7.885728e-02 7.928163e-01 4.199843e-01 -1.960669e+00 2.004352e-01 2.015139e+00
643+ Transition dipole moment: 0 -> 31 -9.028510e-03 -4.488627e-02 -2.147409e-01 2.195676e-01 -2.294819e-02 -1.140896e-01 -5.458170e-01 5.580853e-01
644+ Transition dipole moment: 0 -> 32 7.483745e-02 -1.865242e-02 -1.157276e-02 7.799029e-02 1.902179e-01 -4.740974e-02 -2.941502e-02 1.982316e-01
645+ Transition dipole moment: 0 -> 33 -6.716011e-03 3.541635e-03 2.310728e-03 7.936463e-03 -1.707040e-02 9.001939e-03 5.873285e-03 2.017248e-02
646+ Transition dipole moment: 0 -> 34 -1.478447e-03 2.516773e-03 2.347028e-03 3.745463e-03 -3.757838e-03 6.396999e-03 5.965551e-03 9.520018e-03
647+ Transition dipole moment: 0 -> 35 9.959788e-01 -1.820840e-02 -4.643329e-03 9.961560e-01 2.531526e+00 -4.628114e-02 -1.180217e-02 2.531977e+00
648+ Transition dipole moment: 0 -> 36 -8.477133e-03 -5.891551e-03 -3.488579e-03 1.089690e-02 -2.154673e-02 -1.497483e-02 -8.867085e-03 2.769715e-02
649+ Transition dipole moment: 0 -> 37 1.741198e-01 3.040400e-02 6.984072e-03 1.768923e-01 4.425684e-01 7.727928e-02 1.775174e-02 4.496154e-01
650+ Transition dipole moment: 0 -> 38 -1.373512e-02 2.118551e-02 2.285610e-01 2.299513e-01 -3.491119e-02 5.384820e-02 5.809442e-01 5.844780e-01
651+ Transition dipole moment: 0 -> 39 6.358629e-03 1.638004e-02 -2.059140e-01 2.066623e-01 1.616203e-02 4.163391e-02 -5.233813e-01 5.252833e-01
652+ Transition dipole moment: 0 -> 40 1.155912e-02 -5.891991e-02 -2.690628e-02 6.579603e-02 2.938037e-02 -1.497595e-01 -6.838895e-02 1.672369e-01
653+ Transition dipole moment: 0 -> 41 -3.802774e-02 3.273626e-01 -1.425489e-02 3.298720e-01 -9.665689e-02 8.320728e-01 -3.623231e-02 8.384512e-01
654+ Transition dipole moment: 0 -> 42 6.199268e-02 5.626801e-03 3.523078e-03 6.234714e-02 1.575697e-01 1.430190e-02 8.954772e-03 1.584706e-01
655+ Transition dipole moment: 0 -> 43 7.485000e-01 4.794294e-03 3.682501e-03 7.485244e-01 1.902498e+00 1.218588e-02 9.359986e-03 1.902560e+00
656+ Transition dipole moment: 0 -> 44 5.882969e-02 3.714779e-03 1.107647e-03 5.895726e-02 1.495302e-01 9.442030e-03 2.815359e-03 1.498544e-01
657+ Transition dipole moment: 0 -> 45 8.883378e-03 -2.125728e-03 -1.490176e-02 1.747843e-02 2.257930e-02 -5.403062e-03 -3.787650e-02 4.442575e-02
658+ Transition dipole moment: 0 -> 46 7.700391e-03 -1.587311e-03 -5.993106e-02 6.044458e-02 1.957244e-02 -4.034544e-03 -1.523296e-01 1.536348e-01
659+ Transition dipole moment: 0 -> 47 3.815136e-03 6.937539e-03 2.091996e-02 2.236804e-02 9.697109e-03 1.763347e-02 5.317324e-02 5.685390e-02
660+ Transition dipole moment: 0 -> 48 1.946680e-02 -6.005745e-02 7.602303e-04 6.313820e-02 4.947968e-02 -1.526509e-01 1.932313e-03 1.604813e-01
661+ Transition dipole moment: 0 -> 49 9.908558e-02 9.959176e-03 3.078920e-03 9.963241e-02 2.518505e-01 2.531371e-02 7.825836e-03 2.532404e-01
662+
663+
664+ Elapsed time(omp) for the CIS = 0.040697[s].
665+********** DONE: ZINDO/S-CIS **********
666+
667+
668+ Energies:
669+ | kind | [a.u.] | [eV] |
670+ Core kinetic: 3.101616e-03 8.439994e-02
671+ Core repulsion: 2.670698e+01 7.267398e+02
672+ Electronic
673+ (inc. core rep.): -4.916068e+00 -1.337741e+02
674+ Total: -4.912966e+00 -1.336897e+02
675+ Error: 1.665206e-06 4.531293e-05
676+
677+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
678+ Atom coordinates: 0 C -9.738457e-05 3.779821e-02 -6.478593e-07 -5.153369e-05 2.000195e-02 -3.428324e-07
679+ Atom coordinates: 1 C 2.822970e+00 -2.835326e-02 3.778438e-03 1.493852e+00 -1.500390e-02 1.999463e-03
680+ Atom coordinates: 2 H -6.617852e-01 1.968093e+00 1.887606e-03 -3.502016e-01 1.041470e+00 9.988781e-04
681+ Atom coordinates: 3 H -6.959589e-01 -9.839366e-01 -1.739068e+00 -3.682856e-01 -5.206768e-01 -9.202750e-01
682+ Atom coordinates: 4 H -6.995663e-01 -9.845205e-01 1.704308e+00 -3.701945e-01 -5.209858e-01 9.018809e-01
683+ Atom coordinates: 5 H 3.499950e+00 9.830094e-01 -1.702618e+00 1.852094e+00 5.201861e-01 -9.009868e-01
684+ Atom coordinates: 6 H 3.458553e+00 9.905708e-01 1.720202e+00 1.830187e+00 5.241875e-01 9.102915e-01
685+ Atom coordinates: 7 H 3.515269e+00 -1.966180e+00 1.703653e-06 1.860200e+00 -1.040458e+00 9.015344e-07
686+
687+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
688+ Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04
689+
690+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
691+ Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
692+
693+ | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
694+ Atom momenta: 0 C -2.475491e-02 9.378526e-04 -1.642053e-04 -2.062670e+00 7.814534e-02 -1.368219e-02
695+ Atom momenta: 1 C 2.475856e-02 -1.874034e-03 -2.578353e-04 2.062974e+00 -1.561514e-01 -2.148379e-02
696+ Atom momenta: 2 H -8.120608e-03 1.489906e-02 -4.522951e-05 -6.766390e-01 1.241444e+00 -3.768690e-03
697+ Atom momenta: 3 H -7.474739e-03 -7.121581e-03 -1.107497e-02 -6.228229e-01 -5.933964e-01 -9.228071e-01
698+ Atom momenta: 4 H -7.834776e-03 -7.482630e-03 1.131422e-02 -6.528224e-01 -6.234803e-01 9.427422e-01
699+ Atom momenta: 5 H 7.813385e-03 7.496854e-03 -1.154808e-02 6.510401e-01 6.246655e-01 -9.622288e-01
700+ Atom momenta: 6 H 7.549199e-03 7.549588e-03 1.173974e-02 6.290271e-01 6.290595e-01 9.781987e-01
701+ Atom momenta: 7 H 8.063893e-03 -1.440511e-02 3.636040e-05 6.719133e-01 -1.200287e+00 3.029683e-03
702+
703+ Time in [fs]: 0.050000
704+ ========== DONE: MD step 1
705+
706+ ========== START: MD step 2
707+********** START: ZINDO/S-SCF **********
708+ | RMS density | DIIS error | DIIS on/off | damping on/off |
709+ SCF iter 0 9.004148e-05 0.000000e+00
710+ SCF iter 1 1.838387e-05 4.651175e-04
711+ SCF iter 2 4.142454e-06 1.038692e-04
712+ SCF iter 3 9.122812e-07 2.088568e-05
713+
714+
715+
716+ ZINDO/S-SCF met convergence criterion(^^b
717+
718+
719+ | i-th | occ/unocc | e[a.u.] | e[eV] |
720+ Energy of MO: 0 occ -1.389972e+00 -3.782336e+01
721+ Energy of MO: 1 occ -9.523937e-01 -2.591616e+01
722+ Energy of MO: 2 occ -6.903259e-01 -1.878487e+01
723+ Energy of MO: 3 occ -6.834188e-01 -1.859692e+01
724+ Energy of MO: 4 occ -5.644691e-01 -1.536011e+01
725+ Energy of MO: 5 occ -4.971851e-01 -1.352920e+01
726+ Energy of MO: 6 occ -4.888565e-01 -1.330257e+01
727+ Energy of MO: 7 unocc 1.396338e-01 3.799661e+00
728+ Energy of MO: 8 unocc 1.644708e-01 4.475515e+00
729+ Energy of MO: 9 unocc 2.510760e-01 6.832180e+00
730+ Energy of MO: 10 unocc 2.562768e-01 6.973702e+00
731+ Energy of MO: 11 unocc 2.615559e-01 7.117355e+00
732+ Energy of MO: 12 unocc 2.634749e-01 7.169574e+00
733+ Energy of MO: 13 unocc 3.419495e-01 9.304994e+00
734+
735+ | [a.u.] | [eV] |
736+ Electronic energy(SCF): -5.352686e+00 -1.456552e+02
737+ Note that this electronic energy includes core-repulsions.
738+
739+ | [a.u.] | [eV] |
740+ Core repulsion energy: 2.668799e+01 7.262230e+02
741+
742+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
743+ Total Dipole moment(SCF): 1.297564e-01 -2.687039e-02 -9.150100e-03 1.328250e-01 3.298080e-01 -6.829773e-02 -2.325724e-02 3.376075e-01
744+
745+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
746+ Electronic Dipole moment(SCF): 1.574438e-01 -1.565149e-02 4.941698e-03 1.582970e-01 4.001823e-01 -3.978213e-02 1.256054e-02 4.023509e-01
747+
748+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
749+ Core Dipole moment: -2.768737e-02 -1.121890e-02 -1.409180e-02 3.303078e-02 -7.037428e-02 -2.851560e-02 -3.581778e-02 8.395590e-02
750+
751+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
752+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.135922e-02
753+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.244731e-02
754+ Mulliken charge(SCF): 0 2 H 1.000000e+00 2.317698e-02
755+ Mulliken charge(SCF): 0 3 H 1.000000e+00 1.211104e-02
756+ Mulliken charge(SCF): 0 4 H 1.000000e+00 1.477719e-02
757+ Mulliken charge(SCF): 0 5 H 1.000000e+00 1.569804e-02
758+ Mulliken charge(SCF): 0 6 H 1.000000e+00 1.590416e-02
759+ Mulliken charge(SCF): 0 7 H 1.000000e+00 2.213913e-02
760+
761+ Elapsed time(omp) for the SCF = 0.008263[s].
762+********** DONE: ZINDO/S-SCF **********
763+
764+
765+********** START: ZINDO/S-CIS **********
766+----------- START: Calculation of the CIS matrix -----------
767+ Elapsed time(omp) for the calc. of the CIS matrix = 0.011964[s].
768+----------- DONE: Calculation of the CIS matrix -----------
769+
770+ ====== START: Direct-CIS =====
771+
772+ ====== DONE: Direct-CIS =====
773+
774+
775+ | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
776+ Excitation energies: 1 4.273335e-01 1.162843e+01 9.852198e-01 (6 -> 7)
777+ Excitation energies: 2 4.351319e-01 1.184064e+01 9.850780e-01 (5 -> 7)
778+ Excitation energies: 3 4.498897e-01 1.224222e+01 9.815612e-01 (6 -> 8)
779+ Excitation energies: 4 4.564788e-01 1.242152e+01 9.781932e-01 (5 -> 8)
780+ Excitation energies: 5 4.983715e-01 1.356149e+01 9.919635e-01 (4 -> 7)
781+ Excitation energies: 6 5.088372e-01 1.384628e+01 9.555656e-01 (4 -> 8)
782+ Excitation energies: 7 5.164844e-01 1.405437e+01 6.829758e-01 (6 -> 12)
783+ Excitation energies: 8 5.205672e-01 1.416547e+01 -7.053045e-01 (6 -> 11)
784+ Excitation energies: 9 5.347547e-01 1.455153e+01 -6.417211e-01 (6 -> 9)
785+ Excitation energies: 10 5.370793e-01 1.461479e+01 6.648304e-01 (6 -> 12)
786+ Excitation energies: 11 5.395974e-01 1.468331e+01 -6.380660e-01 (6 -> 10)
787+ Excitation energies: 12 5.465965e-01 1.487377e+01 6.351011e-01 (6 -> 11)
788+ Excitation energies: 13 5.728751e-01 1.558885e+01 6.412559e-01 (5 -> 11)
789+ Excitation energies: 14 5.748375e-01 1.564225e+01 8.587189e-01 (4 -> 9)
790+ Excitation energies: 15 5.788609e-01 1.575173e+01 8.768924e-01 (4 -> 10)
791+ Excitation energies: 16 5.848129e-01 1.591369e+01 -6.537273e-01 (4 -> 11)
792+ Excitation energies: 17 5.853266e-01 1.592768e+01 6.652728e-01 (4 -> 12)
793+ Excitation energies: 18 6.010523e-01 1.635560e+01 7.896095e-01 (6 -> 13)
794+ Excitation energies: 19 6.053981e-01 1.647385e+01 6.418661e-01 (5 -> 12)
795+ Excitation energies: 20 6.145611e-01 1.672319e+01 7.679799e-01 (5 -> 13)
796+ Excitation energies: 21 6.194093e-01 1.685512e+01 9.856073e-01 (3 -> 7)
797+ Excitation energies: 22 6.262143e-01 1.704029e+01 9.845307e-01 (2 -> 7)
798+ Excitation energies: 23 6.529606e-01 1.776810e+01 9.478626e-01 (3 -> 8)
799+ Excitation energies: 24 6.589145e-01 1.793012e+01 9.457293e-01 (2 -> 8)
800+ Excitation energies: 25 7.062318e-01 1.921770e+01 6.942930e-01 (4 -> 13)
801+ Excitation energies: 26 7.236361e-01 1.969130e+01 -6.753766e-01 (2 -> 9)
802+ Excitation energies: 27 7.276675e-01 1.980100e+01 -6.960133e-01 (3 -> 11)
803+ Excitation energies: 28 7.365799e-01 2.004352e+01 5.847463e-01 (3 -> 9)
804+ Excitation energies: 29 7.373553e-01 2.006462e+01 7.343226e-01 (3 -> 12)
805+ Excitation energies: 30 7.383063e-01 2.009050e+01 5.940895e-01 (3 -> 10)
806+ Excitation energies: 31 7.398419e-01 2.013228e+01 6.689381e-01 (3 -> 11)
807+ Excitation energies: 32 7.842695e-01 2.134123e+01 6.271103e-01 (2 -> 11)
808+ Excitation energies: 33 7.863333e-01 2.139739e+01 9.786656e-01 (3 -> 13)
809+ Excitation energies: 34 7.950298e-01 2.163403e+01 9.406664e-01 (2 -> 13)
810+ Excitation energies: 35 8.240182e-01 2.242286e+01 5.769341e-01 (4 -> 13)
811+ Excitation energies: 36 9.076065e-01 2.469743e+01 9.126997e-01 (1 -> 7)
812+ Excitation energies: 37 9.609186e-01 2.614814e+01 8.894369e-01 (1 -> 8)
813+ Excitation energies: 38 1.003061e+00 2.729491e+01 9.951708e-01 (1 -> 9)
814+ Excitation energies: 39 1.008249e+00 2.743606e+01 9.949410e-01 (1 -> 10)
815+ Excitation energies: 40 1.013976e+00 2.759191e+01 9.871539e-01 (1 -> 11)
816+ Excitation energies: 41 1.016154e+00 2.765118e+01 9.865296e-01 (1 -> 12)
817+ Excitation energies: 42 1.087764e+00 2.959981e+01 9.742502e-01 (1 -> 13)
818+ Excitation energies: 43 1.351469e+00 3.677563e+01 9.745632e-01 (0 -> 7)
819+ Excitation energies: 44 1.357459e+00 3.693862e+01 9.931852e-01 (0 -> 8)
820+ Excitation energies: 45 1.436260e+00 3.908292e+01 9.107538e-01 (0 -> 9)
821+ Excitation energies: 46 1.444023e+00 3.929419e+01 8.973603e-01 (0 -> 10)
822+ Excitation energies: 47 1.446781e+00 3.936924e+01 8.737628e-01 (0 -> 12)
823+ Excitation energies: 48 1.451215e+00 3.948988e+01 8.898234e-01 (0 -> 11)
824+ Excitation energies: 49 1.551715e+00 4.222464e+01 9.840205e-01 (0 -> 13)
825+
826+ | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
827+ Total dipole moment: 0 1.297564e-01 -2.687039e-02 -9.150100e-03 1.328250e-01 3.298080e-01 -6.829773e-02 -2.325724e-02 3.376075e-01
828+ Total dipole moment: 1 2.282616e-01 -1.875678e-02 2.614625e-03 2.290459e-01 5.801834e-01 -4.767498e-02 6.645715e-03 5.821768e-01
829+ Total dipole moment: 2 1.429017e-01 -2.950877e-02 -9.031708e-03 1.461958e-01 3.632199e-01 -7.500382e-02 -2.295632e-02 3.715928e-01
830+ Total dipole moment: 3 2.570425e-01 -1.926482e-02 7.697383e-04 2.577646e-01 6.533371e-01 -4.896631e-02 1.956480e-03 6.551724e-01
831+ Total dipole moment: 4 1.751488e-01 -2.958927e-02 -1.071020e-02 1.779532e-01 4.451839e-01 -7.520843e-02 -2.722263e-02 4.523119e-01
832+ Total dipole moment: 5 2.008769e-01 -4.245428e-02 -1.901837e-02 2.061931e-01 5.105782e-01 -1.079080e-01 -4.833988e-02 5.240907e-01
833+ Total dipole moment: 6 2.198318e-01 -4.073216e-02 -1.928486e-02 2.244037e-01 5.587569e-01 -1.035308e-01 -4.901723e-02 5.703775e-01
834+ Total dipole moment: 7 -1.745969e-01 -2.014089e-02 -5.791964e-05 1.757548e-01 -4.437813e-01 -5.119306e-02 -1.472171e-04 4.467243e-01
835+ Total dipole moment: 8 5.444142e-01 -1.516574e-02 5.868742e-03 5.446571e-01 1.383763e+00 -3.854748e-02 1.491686e-02 1.384380e+00
836+ Total dipole moment: 9 -1.163139e-01 -2.175023e-02 -1.558208e-03 1.183403e-01 -2.956406e-01 -5.528359e-02 -3.960569e-03 3.007912e-01
837+ Total dipole moment: 10 -3.678137e-02 1.310134e-04 2.397592e-04 3.678238e-02 -9.348893e-02 3.330029e-04 6.094072e-04 9.349151e-02
838+ Total dipole moment: 11 4.871616e-01 -5.727904e-03 -1.329350e-04 4.871953e-01 1.238242e+00 -1.455888e-02 -3.378872e-04 1.238327e+00
839+ Total dipole moment: 12 4.651304e-01 -1.783898e-02 1.759407e-03 4.654757e-01 1.182244e+00 -4.534217e-02 4.471968e-03 1.183121e+00
840+ Total dipole moment: 13 2.687262e-01 -5.353119e-02 1.109382e-03 2.740083e-01 6.830339e-01 -1.360627e-01 2.819768e-03 6.964598e-01
841+ Total dipole moment: 14 -1.557694e-01 -1.111183e-01 -2.815797e-02 1.934018e-01 -3.959264e-01 -2.824345e-01 -7.157043e-02 4.915783e-01
842+ Total dipole moment: 15 6.862653e-01 5.637647e-02 -2.497160e-02 6.890297e-01 1.744313e+00 1.432947e-01 -6.347150e-02 1.751339e+00
843+ Total dipole moment: 16 2.602377e-01 -3.398975e-02 5.634998e-03 2.625085e-01 6.614585e-01 -8.639333e-02 1.432274e-02 6.672303e-01
844+ Total dipole moment: 17 1.627794e-01 -3.599020e-03 4.384186e-03 1.628782e-01 4.137440e-01 -9.147797e-03 1.114349e-02 4.139951e-01
845+ Total dipole moment: 18 3.456819e-01 -1.102616e-02 -3.941168e-03 3.458802e-01 8.786361e-01 -2.802570e-02 -1.001745e-02 8.791400e-01
846+ Total dipole moment: 19 -1.059354e-02 1.711271e-02 5.116797e-03 2.076655e-02 -2.692611e-02 4.349618e-02 1.300560e-02 5.278332e-02
847+ Total dipole moment: 20 3.561519e-01 -4.009634e-02 1.759739e-03 3.584062e-01 9.052480e-01 -1.019148e-01 4.472812e-03 9.109778e-01
848+ Total dipole moment: 21 -1.295690e-02 -5.532260e-02 -4.632116e-03 5.700814e-02 -3.293316e-02 -1.406160e-01 -1.177367e-02 1.449003e-01
849+ Total dipole moment: 22 4.017229e-02 -8.080996e-03 -2.440718e-02 4.769513e-02 1.021078e-01 -2.053985e-02 -6.203687e-02 1.212290e-01
850+ Total dipole moment: 23 4.859863e-02 -5.254416e-02 -5.595179e-03 7.179152e-02 1.235254e-01 -1.335540e-01 -1.422153e-02 1.824759e-01
851+ Total dipole moment: 24 9.454666e-02 -1.118995e-02 -2.387492e-02 9.815446e-02 2.403137e-01 -2.844203e-02 -6.068401e-02 2.494838e-01
852+ Total dipole moment: 25 1.134034e-01 -3.406363e-02 -1.415159e-02 1.192515e-01 2.882428e-01 -8.658112e-02 -3.596977e-02 3.031072e-01
853+ Total dipole moment: 26 -2.956260e-01 -3.754121e-02 -1.782632e-02 2.985329e-01 -7.514066e-01 -9.542027e-02 -4.530999e-02 7.587950e-01
854+ Total dipole moment: 27 2.761315e-01 -4.181194e-02 -6.038780e-03 2.793445e-01 7.018565e-01 -1.062754e-01 -1.534905e-02 7.100230e-01
855+ Total dipole moment: 28 -1.713971e-01 -4.975732e-02 -1.227076e-02 1.788947e-01 -4.356480e-01 -1.264705e-01 -3.118918e-02 4.547051e-01
856+ Total dipole moment: 29 -2.025318e-01 1.128002e-03 -5.368651e-04 2.025357e-01 -5.147846e-01 2.867096e-03 -1.364575e-03 5.147944e-01
857+ Total dipole moment: 30 1.813718e-01 2.454492e-02 -5.865571e-03 1.831191e-01 4.610013e-01 6.238698e-02 -1.490880e-02 4.654424e-01
858+ Total dipole moment: 31 3.994686e-01 -1.058847e-02 -8.478028e-03 3.996989e-01 1.015348e+00 -2.691322e-02 -2.154900e-02 1.015933e+00
859+ Total dipole moment: 32 2.160322e-01 -3.700964e-02 -7.666102e-03 2.193135e-01 5.490993e-01 -9.406915e-02 -1.948529e-02 5.574394e-01
860+ Total dipole moment: 33 1.187035e-01 -4.514656e-02 7.329793e-04 1.270010e-01 3.017142e-01 -1.147511e-01 1.863048e-03 3.228045e-01
861+ Total dipole moment: 34 1.787829e-01 -2.593294e-03 -1.716683e-02 1.796240e-01 4.544210e-01 -6.591496e-03 -4.363375e-02 4.565587e-01
862+ Total dipole moment: 35 9.479750e-02 -1.502918e-02 -1.167815e-02 9.668930e-02 2.409512e-01 -3.820037e-02 -2.968291e-02 2.457597e-01
863+ Total dipole moment: 36 1.396545e-01 -3.911044e-02 -1.357114e-02 1.456612e-01 3.549664e-01 -9.940884e-02 -3.449441e-02 3.702339e-01
864+ Total dipole moment: 37 1.457538e-01 -3.556055e-02 -1.529870e-02 1.508071e-01 3.704694e-01 -9.038593e-02 -3.888541e-02 3.833135e-01
865+ Total dipole moment: 38 -4.468080e-01 -1.416356e-01 -3.517441e-02 4.700375e-01 -1.135673e+00 -3.600019e-01 -8.940446e-02 1.194717e+00
866+ Total dipole moment: 39 7.277068e-01 7.909159e-02 -2.974863e-02 7.325965e-01 1.849646e+00 2.010308e-01 -7.561349e-02 1.862075e+00
867+ Total dipole moment: 40 5.091599e-01 -9.041768e-02 1.678592e-02 5.173982e-01 1.294156e+00 -2.298189e-01 4.266557e-02 1.315095e+00
868+ Total dipole moment: 41 -2.030936e-01 3.831358e-02 1.263268e-02 2.070617e-01 -5.162126e-01 9.738343e-02 3.210907e-02 5.262984e-01
869+ Total dipole moment: 42 2.559767e-01 -2.982233e-02 -9.180824e-03 2.578716e-01 6.506281e-01 -7.580083e-02 -2.333533e-02 6.554443e-01
870+ Total dipole moment: 43 7.586388e-02 -7.392975e-02 -3.101559e-02 1.103762e-01 1.928268e-01 -1.879107e-01 -7.883379e-02 2.805483e-01
871+ Total dipole moment: 44 1.090084e-01 -7.562738e-02 -3.295390e-02 1.367051e-01 2.770717e-01 -1.922257e-01 -8.376049e-02 3.474698e-01
872+ Total dipole moment: 45 -3.067670e-01 -1.404350e-01 -5.099106e-02 3.412156e-01 -7.797241e-01 -3.569503e-01 -1.296064e-01 8.672836e-01
873+ Total dipole moment: 46 4.569392e-01 7.753133e-03 -4.596300e-02 4.593105e-01 1.161424e+00 1.970650e-02 -1.168263e-01 1.167451e+00
874+ Total dipole moment: 47 -1.035746e-01 -2.225149e-02 -4.518013e-03 1.060342e-01 -2.632605e-01 -5.655766e-02 -1.148365e-02 2.695120e-01
875+ Total dipole moment: 48 3.172147e-01 -1.008845e-01 -6.153801e-04 3.328712e-01 8.062796e-01 -2.564228e-01 -1.564140e-03 8.460744e-01
876+ Total dipole moment: 49 2.032719e-01 -6.454911e-02 -2.573057e-02 2.148212e-01 5.166658e-01 -1.640675e-01 -6.540060e-02 5.460210e-01
877+
878+ | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
879+ Electronic dipole moment: 0 1.574438e-01 -1.565149e-02 4.941698e-03 1.582970e-01 4.001823e-01 -3.978213e-02 1.256054e-02 4.023509e-01
880+ Electronic dipole moment: 1 2.559490e-01 -7.537878e-03 1.670642e-02 2.566044e-01 6.505576e-01 -1.915938e-02 4.246350e-02 6.522235e-01
881+ Electronic dipole moment: 2 1.705890e-01 -1.828987e-02 5.060090e-03 1.716413e-01 4.335941e-01 -4.648822e-02 1.286147e-02 4.362688e-01
882+ Electronic dipole moment: 3 2.847299e-01 -8.045927e-03 1.486154e-02 2.852310e-01 7.237114e-01 -2.045071e-02 3.777426e-02 7.249851e-01
883+ Electronic dipole moment: 4 2.028362e-01 -1.837037e-02 3.381593e-03 2.036944e-01 5.155582e-01 -4.669283e-02 8.595154e-03 5.177396e-01
884+ Electronic dipole moment: 5 2.285643e-01 -3.123538e-02 -4.926569e-03 2.307413e-01 5.809525e-01 -7.939243e-02 -1.252209e-02 5.864860e-01
885+ Electronic dipole moment: 6 2.475192e-01 -2.951326e-02 -5.193061e-03 2.493266e-01 6.291311e-01 -7.501523e-02 -1.319945e-02 6.337251e-01
886+ Electronic dipole moment: 7 -1.469096e-01 -8.921996e-03 1.403388e-02 1.478478e-01 -3.734070e-01 -2.267746e-02 3.567057e-02 3.757917e-01
887+ Electronic dipole moment: 8 5.721016e-01 -3.946842e-03 1.996054e-02 5.724633e-01 1.454138e+00 -1.003187e-02 5.073464e-02 1.455057e+00
888+ Electronic dipole moment: 9 -8.862658e-02 -1.053134e-02 1.253359e-02 9.012586e-02 -2.252663e-01 -2.676799e-02 3.185722e-02 2.290771e-01
889+ Electronic dipole moment: 10 -9.094001e-03 1.134991e-02 1.433156e-02 2.041849e-02 -2.311465e-02 2.884860e-02 3.642719e-02 5.189864e-02
890+ Electronic dipole moment: 11 5.148490e-01 5.490995e-03 1.395886e-02 5.150674e-01 1.308616e+00 1.395672e-02 3.547990e-02 1.309171e+00
891+ Electronic dipole moment: 12 4.928178e-01 -6.620082e-03 1.585121e-02 4.931171e-01 1.252618e+00 -1.682657e-02 4.028975e-02 1.253379e+00
892+ Electronic dipole moment: 13 2.964135e-01 -4.231229e-02 1.520118e-02 2.998039e-01 7.534082e-01 -1.075471e-01 3.863755e-02 7.620257e-01
893+ Electronic dipole moment: 14 -1.280820e-01 -9.989935e-02 -1.406617e-02 1.630421e-01 -3.255521e-01 -2.539189e-01 -3.575264e-02 4.144119e-01
894+ Electronic dipole moment: 15 7.139526e-01 6.759536e-02 -1.087981e-02 7.172279e-01 1.814687e+00 1.718103e-01 -2.765371e-02 1.823012e+00
895+ Electronic dipole moment: 16 2.879251e-01 -2.277085e-02 1.972680e-02 2.894970e-01 7.318328e-01 -5.787773e-02 5.014052e-02 7.358282e-01
896+ Electronic dipole moment: 17 1.904667e-01 7.619879e-03 1.847598e-02 1.915124e-01 4.841182e-01 1.936780e-02 4.696128e-02 4.867761e-01
897+ Electronic dipole moment: 18 3.733693e-01 1.927433e-04 1.015063e-02 3.735073e-01 9.490103e-01 4.899048e-04 2.580033e-02 9.493611e-01
898+ Electronic dipole moment: 19 1.709382e-02 2.833161e-02 1.920860e-02 3.826028e-02 4.344818e-02 7.201178e-02 4.882339e-02 9.724795e-02
899+ Electronic dipole moment: 20 3.838393e-01 -2.887745e-02 1.585154e-02 3.852502e-01 9.756223e-01 -7.339916e-02 4.029060e-02 9.792087e-01
900+ Electronic dipole moment: 21 1.473047e-02 -4.410370e-02 9.459682e-03 4.745112e-02 3.744112e-02 -1.121004e-01 2.404412e-02 1.206087e-01
901+ Electronic dipole moment: 22 6.785965e-02 3.137903e-03 -1.031538e-02 6.871089e-02 1.724821e-01 7.975754e-03 -2.621909e-02 1.746457e-01
902+ Electronic dipole moment: 23 7.628600e-02 -4.132527e-02 8.496619e-03 8.717525e-02 1.938997e-01 -1.050384e-01 2.159626e-02 2.215774e-01
903+ Electronic dipole moment: 24 1.222340e-01 2.894396e-05 -9.783125e-03 1.226249e-01 3.106880e-01 7.356821e-05 -2.486623e-02 3.116815e-01
904+ Electronic dipole moment: 25 1.410908e-01 -2.284473e-02 -5.979495e-05 1.429283e-01 3.586170e-01 -5.806552e-02 -1.519836e-04 3.632875e-01
905+ Electronic dipole moment: 26 -2.679387e-01 -2.632232e-02 -3.734522e-03 2.692544e-01 -6.810323e-01 -6.690466e-02 -9.492209e-03 6.843766e-01
906+ Electronic dipole moment: 27 3.038189e-01 -3.059304e-02 8.053018e-03 3.054615e-01 7.722308e-01 -7.775977e-02 2.046873e-02 7.764058e-01
907+ Electronic dipole moment: 28 -1.437097e-01 -3.853842e-02 1.821034e-03 1.487985e-01 -3.652737e-01 -9.795491e-02 4.628609e-03 3.782082e-01
908+ Electronic dipole moment: 29 -1.748444e-01 1.234690e-02 1.355493e-02 1.758032e-01 -4.444104e-01 3.138270e-02 3.445321e-02 4.468472e-01
909+ Electronic dipole moment: 30 2.090592e-01 3.576382e-02 8.226227e-03 2.122557e-01 5.313756e-01 9.090258e-02 2.090899e-02 5.395002e-01
910+ Electronic dipole moment: 31 4.271560e-01 6.304255e-04 5.613770e-03 4.271933e-01 1.085722e+00 1.602382e-03 1.426878e-02 1.085817e+00
911+ Electronic dipole moment: 32 2.437196e-01 -2.579074e-02 6.425696e-03 2.451646e-01 6.194735e-01 -6.555354e-02 1.633249e-02 6.231464e-01
912+ Electronic dipole moment: 33 1.463908e-01 -3.392766e-02 1.482478e-02 1.510004e-01 3.720884e-01 -8.623552e-02 3.768083e-02 3.838049e-01
913+ Electronic dipole moment: 34 2.064703e-01 8.625605e-03 -3.075036e-03 2.066733e-01 5.247953e-01 2.192411e-02 -7.815963e-03 5.253112e-01
914+ Electronic dipole moment: 35 1.224849e-01 -3.810280e-03 2.413645e-03 1.225679e-01 3.113255e-01 -9.684768e-03 6.134876e-03 3.115365e-01
915+ Electronic dipole moment: 36 1.673419e-01 -2.789154e-02 5.206559e-04 1.696512e-01 4.253407e-01 -7.089324e-02 1.323375e-03 4.312103e-01
916+ Electronic dipole moment: 37 1.734412e-01 -2.434166e-02 -1.206898e-03 1.751452e-01 4.408437e-01 -6.187033e-02 -3.067629e-03 4.451747e-01
917+ Electronic dipole moment: 38 -4.191206e-01 -1.304167e-01 -2.108262e-02 4.394487e-01 -1.065299e+00 -3.314863e-01 -5.358667e-02 1.116967e+00
918+ Electronic dipole moment: 39 7.553941e-01 9.031049e-02 -1.565683e-02 7.609346e-01 1.920021e+00 2.295464e-01 -3.979571e-02 1.934103e+00
919+ Electronic dipole moment: 40 5.368472e-01 -7.919878e-02 3.087772e-02 5.435355e-01 1.364530e+00 -2.013033e-01 7.848335e-02 1.381530e+00
920+ Electronic dipole moment: 41 -1.754063e-01 4.953248e-02 2.672448e-02 1.842146e-01 -4.458383e-01 1.258990e-01 6.792685e-02 4.682269e-01
921+ Electronic dipole moment: 42 2.836641e-01 -1.860344e-02 4.910974e-03 2.843159e-01 7.210024e-01 -4.728523e-02 1.248245e-02 7.226591e-01
922+ Electronic dipole moment: 43 1.035512e-01 -6.271085e-02 -1.692380e-02 1.222372e-01 2.632011e-01 -1.593951e-01 -4.301601e-02 3.106960e-01
923+ Electronic dipole moment: 44 1.366957e-01 -6.440848e-02 -1.886211e-02 1.522825e-01 3.474460e-01 -1.637101e-01 -4.794270e-02 3.870635e-01
924+ Electronic dipole moment: 45 -2.790796e-01 -1.292161e-01 -3.689927e-02 3.097480e-01 -7.093498e-01 -3.284347e-01 -9.378860e-02 7.873009e-01
925+ Electronic dipole moment: 46 4.846266e-01 1.897203e-02 -3.187121e-02 4.860439e-01 1.231798e+00 4.822210e-02 -8.100854e-02 1.235401e+00
926+ Electronic dipole moment: 47 -7.588726e-02 -1.103259e-02 9.573785e-03 7.728034e-02 -1.928862e-01 -2.804206e-02 2.433414e-02 1.964271e-01
927+ Electronic dipole moment: 48 3.449021e-01 -8.966557e-02 1.347642e-02 3.566216e-01 8.766539e-01 -2.279072e-01 3.425364e-02 9.064420e-01
928+ Electronic dipole moment: 49 2.309593e-01 -5.333021e-02 -1.163877e-02 2.373221e-01 5.870401e-01 -1.355519e-01 -2.958281e-02 6.032127e-01
929+
930+ | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
931+ Transition dipole moment: 0 -> 1 1.814050e-02 2.211432e-02 6.018700e-01 6.025493e-01 4.610855e-02 5.620901e-02 1.529801e+00 1.531528e+00
932+ Transition dipole moment: 0 -> 2 7.621749e-02 6.020588e-01 -1.900147e-02 6.071614e-01 1.937256e-01 1.530281e+00 -4.829693e-02 1.543251e+00
933+ Transition dipole moment: 0 -> 3 -4.754356e-03 -9.743258e-03 1.787192e-03 1.098768e-02 -1.208437e-02 -2.476490e-02 4.542590e-03 2.792789e-02
934+ Transition dipole moment: 0 -> 4 -1.375375e-03 3.717170e-02 -9.524932e-03 3.839729e-02 -3.495855e-03 9.448107e-02 -2.420997e-02 9.759619e-02
935+ Transition dipole moment: 0 -> 5 7.523430e-01 -6.432726e-02 -6.710179e-03 7.551178e-01 1.912265e+00 -1.635036e-01 -1.705558e-02 1.919318e+00
936+ Transition dipole moment: 0 -> 6 7.846475e-02 5.886341e-03 8.835667e-03 7.917976e-02 1.994375e-01 1.496159e-02 2.245803e-02 2.012549e-01
937+ Transition dipole moment: 0 -> 7 -1.423352e-03 -1.828382e-02 3.347845e-02 3.817238e-02 -3.617801e-03 -4.647284e-02 8.509376e-02 9.702454e-02
938+ Transition dipole moment: 0 -> 8 -1.209488e-03 -2.895553e-03 1.339332e-03 3.411876e-03 -3.074211e-03 -7.359763e-03 3.404243e-03 8.672125e-03
939+ Transition dipole moment: 0 -> 9 5.778631e-02 1.544387e-01 8.924794e-03 1.651369e-01 1.468782e-01 3.925440e-01 2.268457e-02 4.197363e-01
940+ Transition dipole moment: 0 -> 10 -3.622976e-02 -4.508635e-02 -1.154534e-01 1.291312e-01 -9.208687e-02 -1.145981e-01 -2.934533e-01 3.282188e-01
941+ Transition dipole moment: 0 -> 11 1.217076e-01 5.937013e-01 -5.995826e-02 6.090065e-01 3.093500e-01 1.509038e+00 -1.523987e-01 1.547941e+00
942+ Transition dipole moment: 0 -> 12 -1.171814e-02 -7.587357e-02 -7.324423e-01 7.364549e-01 -2.978453e-02 -1.928514e-01 -1.861683e+00 1.871882e+00
943+ Transition dipole moment: 0 -> 13 -6.647005e-01 -5.327113e-02 -3.097616e-02 6.675508e-01 -1.689500e+00 -1.354017e-01 -7.873357e-02 1.696745e+00
944+ Transition dipole moment: 0 -> 14 2.922893e-01 1.188175e-02 -4.649454e-02 2.962025e-01 7.429253e-01 3.020040e-02 -1.181774e-01 7.528718e-01
945+ Transition dipole moment: 0 -> 15 3.533526e-02 1.741501e-02 2.361113e-02 4.592764e-02 8.981329e-02 4.426455e-02 6.001351e-02 1.167364e-01
946+ Transition dipole moment: 0 -> 16 -6.116172e-02 3.400118e-02 -9.517405e-03 7.062165e-02 -1.554576e-01 8.642239e-02 -2.419084e-02 1.795024e-01
947+ Transition dipole moment: 0 -> 17 1.957249e-01 -1.130866e-02 3.421416e-03 1.960812e-01 4.974832e-01 -2.874375e-02 8.696374e-03 4.983887e-01
948+ Transition dipole moment: 0 -> 18 4.999791e-02 -4.399077e-02 -8.872240e-01 8.897198e-01 1.270820e-01 -1.118134e-01 -2.255099e+00 2.261443e+00
949+ Transition dipole moment: 0 -> 19 1.371723e-01 1.079236e-02 -4.391260e-02 1.444334e-01 3.486572e-01 2.743144e-02 -1.116147e-01 3.671133e-01
950+ Transition dipole moment: 0 -> 20 1.830260e-01 -9.593072e-01 6.575080e-02 9.788218e-01 4.652059e-01 -2.438316e+00 1.671219e-01 2.487917e+00
951+ Transition dipole moment: 0 -> 21 -1.222343e-02 8.170106e-03 4.655110e-03 1.542183e-02 -3.106886e-02 2.076634e-02 1.183211e-02 3.919840e-02
952+ Transition dipole moment: 0 -> 22 -3.554929e-02 7.065377e-04 7.567383e-03 3.635267e-02 -9.035731e-02 1.795840e-03 1.923437e-02 9.239930e-02
953+ Transition dipole moment: 0 -> 23 5.449548e-03 -5.841266e-02 8.632316e-01 8.652228e-01 1.385137e-02 -1.484702e-01 2.194116e+00 2.199177e+00
954+ Transition dipole moment: 0 -> 24 4.269056e-02 8.151044e-01 9.212950e-02 8.214046e-01 1.085086e-01 2.071789e+00 2.341699e-01 2.087803e+00
955+ Transition dipole moment: 0 -> 25 8.054323e-01 2.012494e-01 3.030214e-03 8.301997e-01 2.047205e+00 5.115250e-01 7.702038e-03 2.110158e+00
956+ Transition dipole moment: 0 -> 26 -1.939686e-02 7.013960e-02 -1.368610e-01 1.550056e-01 -4.930190e-02 1.782771e-01 -3.478662e-01 3.939851e-01
957+ Transition dipole moment: 0 -> 27 2.262504e-02 -8.765246e-02 1.334843e-01 1.612852e-01 5.750713e-02 -2.227904e-01 3.392834e-01 4.099461e-01
958+ Transition dipole moment: 0 -> 28 -9.324696e-02 3.072096e-01 4.080266e-01 5.191902e-01 -2.370102e-01 7.808491e-01 1.037100e+00 1.319650e+00
959+ Transition dipole moment: 0 -> 29 2.134993e-02 -7.786983e-02 6.861420e-01 6.908765e-01 5.426613e-02 -1.979254e-01 1.743999e+00 1.756033e+00
960+ Transition dipole moment: 0 -> 30 1.676284e-01 -7.771726e-01 8.145870e-02 7.992071e-01 4.260689e-01 -1.975376e+00 2.070474e-01 2.031382e+00
961+ Transition dipole moment: 0 -> 31 -8.925838e-03 -4.518775e-02 -2.195806e-01 2.243597e-01 -2.268722e-02 -1.148558e-01 -5.581184e-01 5.702655e-01
962+ Transition dipole moment: 0 -> 32 7.487273e-02 -1.872042e-02 -1.162027e-02 7.804748e-02 1.903075e-01 -4.758257e-02 -2.953578e-02 1.983770e-01
963+ Transition dipole moment: 0 -> 33 -5.769607e-03 3.317834e-03 2.192237e-03 7.007303e-03 -1.466488e-02 8.433094e-03 5.572112e-03 1.781079e-02
964+ Transition dipole moment: 0 -> 34 -8.755471e-04 2.408805e-03 2.286137e-03 3.434435e-03 -2.225419e-03 6.122572e-03 5.810783e-03 8.729466e-03
965+ Transition dipole moment: 0 -> 35 9.974883e-01 -1.818718e-02 -4.626334e-03 9.976649e-01 2.535363e+00 -4.622721e-02 -1.175897e-02 2.535812e+00
966+ Transition dipole moment: 0 -> 36 -8.521782e-03 -5.881805e-03 -3.484539e-03 1.092513e-02 -2.166021e-02 -1.495006e-02 -8.856817e-03 2.776891e-02
967+ Transition dipole moment: 0 -> 37 1.723486e-01 3.053574e-02 7.025079e-03 1.751737e-01 4.380664e-01 7.761412e-02 1.785597e-02 4.452471e-01
968+ Transition dipole moment: 0 -> 38 -1.364406e-02 2.122092e-02 2.278889e-01 2.292811e-01 -3.467975e-02 5.393820e-02 5.792359e-01 5.827746e-01
969+ Transition dipole moment: 0 -> 39 6.472150e-03 1.608501e-02 -2.077837e-01 2.085058e-01 1.645057e-02 4.088403e-02 -5.281335e-01 5.299690e-01
970+ Transition dipole moment: 0 -> 40 1.134856e-02 -5.709786e-02 -2.722275e-02 6.426534e-02 2.884517e-02 -1.451283e-01 -6.919335e-02 1.633462e-01
971+ Transition dipole moment: 0 -> 41 -3.801337e-02 3.285730e-01 -1.420824e-02 3.310696e-01 -9.662038e-02 8.351494e-01 -3.611376e-02 8.414953e-01
972+ Transition dipole moment: 0 -> 42 6.198602e-02 5.629137e-03 3.521581e-03 6.234064e-02 1.575528e-01 1.430784e-02 8.950967e-03 1.584541e-01
973+ Transition dipole moment: 0 -> 43 7.483410e-01 4.838337e-03 3.686991e-03 7.483657e-01 1.902094e+00 1.229783e-02 9.371399e-03 1.902156e+00
974+ Transition dipole moment: 0 -> 44 5.914950e-02 3.722374e-03 1.107706e-03 5.927686e-02 1.503431e-01 9.461333e-03 2.815509e-03 1.506668e-01
975+ Transition dipole moment: 0 -> 45 8.873084e-03 -2.167754e-03 -1.516950e-02 1.770719e-02 2.255313e-02 -5.509883e-03 -3.855702e-02 4.500719e-02
976+ Transition dipole moment: 0 -> 46 7.641547e-03 -1.582591e-03 -6.048087e-02 6.098224e-02 1.942288e-02 -4.022545e-03 -1.537271e-01 1.550014e-01
977+ Transition dipole moment: 0 -> 47 3.834632e-03 7.106334e-03 2.064689e-02 2.216976e-02 9.746664e-03 1.806250e-02 5.247916e-02 5.634992e-02
978+ Transition dipole moment: 0 -> 48 1.938187e-02 -6.057373e-02 7.792808e-04 6.360378e-02 4.926380e-02 -1.539631e-01 1.980735e-03 1.616647e-01
979+ Transition dipole moment: 0 -> 49 9.902882e-02 9.995041e-03 3.083132e-03 9.957969e-02 2.517062e-01 2.540487e-02 7.836542e-03 2.531064e-01
980+
981+
982+ Elapsed time(omp) for the CIS = 0.023307[s].
983+********** DONE: ZINDO/S-CIS **********
984+
985+
986+ Energies:
987+ | kind | [a.u.] | [eV] |
988+ Core kinetic: 1.238119e-02 3.369120e-01
989+ Core repulsion: 2.668799e+01 7.262230e+02
990+ Electronic
991+ (inc. core rep.): -4.925352e+00 -1.340267e+02
992+ Total: -4.912971e+00 -1.336898e+02
993+ Error: 6.199915e-06 1.687096e-04
994+
995+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
996+ Atom coordinates: 0 C -3.895572e-04 3.780928e-02 -2.584027e-06 -2.061448e-04 2.000781e-02 -1.367408e-06
997+ Atom coordinates: 1 C 2.823263e+00 -2.837538e-02 3.775395e-03 1.494006e+00 -1.501561e-02 1.997853e-03
998+ Atom coordinates: 2 H -6.629275e-01 1.970189e+00 1.881242e-03 -3.508061e-01 1.042579e+00 9.955102e-04
999+ Atom coordinates: 3 H -6.970104e-01 -9.849384e-01 -1.740626e+00 -3.688420e-01 -5.212069e-01 -9.210994e-01
1000+ Atom coordinates: 4 H -7.006684e-01 -9.855730e-01 1.705899e+00 -3.707777e-01 -5.215428e-01 9.027231e-01
1001+ Atom coordinates: 5 H 3.501050e+00 9.840639e-01 -1.704243e+00 1.852676e+00 5.207442e-01 -9.018463e-01
1002+ Atom coordinates: 6 H 3.459615e+00 9.916327e-01 1.721853e+00 1.830749e+00 5.247494e-01 9.111654e-01
1003+ Atom coordinates: 7 H 3.516403e+00 -1.968206e+00 6.820706e-06 1.860800e+00 -1.041530e+00 3.609362e-06
1004+
1005+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1006+ Center of Mass: 1.409688e+00 4.008516e-03 9.965592e-04 7.459748e-01 2.121215e-03 5.273564e-04
1007+
1008+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1009+ Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
1010+
1011+ | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
1012+ Atom momenta: 0 C -4.951458e-02 1.881589e-03 -3.265392e-04 -4.125737e+00 1.567809e-01 -2.720845e-02
1013+ Atom momenta: 1 C 4.952218e-02 -3.749528e-03 -5.155529e-04 4.126371e+00 -3.124245e-01 -4.295777e-02
1014+ Atom momenta: 2 H -1.622587e-02 2.976113e-02 -9.054843e-05 -1.352000e+00 2.479807e+00 -7.544829e-03
1015+ Atom momenta: 3 H -1.493705e-02 -1.422856e-02 -2.212574e-02 -1.244610e+00 -1.185576e+00 -1.843599e+00
1016+ Atom momenta: 4 H -1.565603e-02 -1.494937e-02 2.260251e-02 -1.304518e+00 -1.245637e+00 1.883325e+00
1017+ Atom momenta: 5 H 1.561317e-02 1.497742e-02 -2.306918e-02 1.300947e+00 1.247974e+00 -1.922209e+00
1018+ Atom momenta: 6 H 1.508537e-02 1.508262e-02 2.345220e-02 1.256969e+00 1.256740e+00 1.954124e+00
1019+ Atom momenta: 7 H 1.611280e-02 -2.877531e-02 7.284897e-05 1.342578e+00 -2.397665e+00 6.070045e-03
1020+
1021+ Time in [fs]: 0.100000
1022+ ========== DONE: MD step 2
1023+
1024+ ========== START: MD step 3
1025+********** START: ZINDO/S-SCF **********
1026+ | RMS density | DIIS error | DIIS on/off | damping on/off |
1027+ SCF iter 0 1.498409e-04 0.000000e+00
1028+ SCF iter 1 3.062588e-05 7.746258e-04
1029+ SCF iter 2 6.906998e-06 1.731280e-04
1030+ SCF iter 3 1.521985e-06 3.483821e-05
1031+ SCF iter 4 3.494007e-07 7.911463e-06
1032+
1033+
1034+
1035+ ZINDO/S-SCF met convergence criterion(^^b
1036+
1037+
1038+ | i-th | occ/unocc | e[a.u.] | e[eV] |
1039+ Energy of MO: 0 occ -1.388260e+00 -3.777679e+01
1040+ Energy of MO: 1 occ -9.514320e-01 -2.588999e+01
1041+ Energy of MO: 2 occ -6.899050e-01 -1.877342e+01
1042+ Energy of MO: 3 occ -6.829603e-01 -1.858444e+01
1043+ Energy of MO: 4 occ -5.645104e-01 -1.536123e+01
1044+ Energy of MO: 5 occ -4.971012e-01 -1.352692e+01
1045+ Energy of MO: 6 occ -4.887407e-01 -1.329942e+01
1046+ Energy of MO: 7 unocc 1.390462e-01 3.783670e+00
1047+ Energy of MO: 8 unocc 1.638356e-01 4.458229e+00
1048+ Energy of MO: 9 unocc 2.504497e-01 6.815137e+00
1049+ Energy of MO: 10 unocc 2.556207e-01 6.955850e+00
1050+ Energy of MO: 11 unocc 2.608605e-01 7.098432e+00
1051+ Energy of MO: 12 unocc 2.628710e-01 7.153141e+00
1052+ Energy of MO: 13 unocc 3.416200e-01 9.296027e+00
1053+
1054+ | [a.u.] | [eV] |
1055+ Electronic energy(SCF): -5.367537e+00 -1.460593e+02
1056+ Note that this electronic energy includes core-repulsions.
1057+
1058+ | [a.u.] | [eV] |
1059+ Core repulsion energy: 2.665645e+01 7.253647e+02
1060+
1061+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1062+ Total Dipole moment(SCF): 1.297316e-01 -2.682998e-02 -9.123509e-03 1.327907e-01 3.297449e-01 -6.819502e-02 -2.318965e-02 3.375204e-01
1063+
1064+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1065+ Electronic Dipole moment(SCF): 1.574196e-01 -1.575642e-02 4.902767e-03 1.582821e-01 4.001207e-01 -4.004884e-02 1.246159e-02 4.023130e-01
1066+
1067+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1068+ Core Dipole moment: -2.768797e-02 -1.107356e-02 -1.402628e-02 3.295427e-02 -7.037582e-02 -2.814618e-02 -3.565125e-02 8.376142e-02
1069+
1070+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
1071+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.104304e-02
1072+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.212127e-02
1073+ Mulliken charge(SCF): 0 2 H 1.000000e+00 2.307028e-02
1074+ Mulliken charge(SCF): 0 3 H 1.000000e+00 1.200856e-02
1075+ Mulliken charge(SCF): 0 4 H 1.000000e+00 1.466790e-02
1076+ Mulliken charge(SCF): 0 5 H 1.000000e+00 1.558508e-02
1077+ Mulliken charge(SCF): 0 6 H 1.000000e+00 1.578552e-02
1078+ Mulliken charge(SCF): 0 7 H 1.000000e+00 2.204697e-02
1079+
1080+ Elapsed time(omp) for the SCF = 0.008635[s].
1081+********** DONE: ZINDO/S-SCF **********
1082+
1083+
1084+********** START: ZINDO/S-CIS **********
1085+----------- START: Calculation of the CIS matrix -----------
1086+ Elapsed time(omp) for the calc. of the CIS matrix = 0.011982[s].
1087+----------- DONE: Calculation of the CIS matrix -----------
1088+
1089+ ====== START: Direct-CIS =====
1090+
1091+ ====== DONE: Direct-CIS =====
1092+
1093+
1094+ | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
1095+ Excitation energies: 1 4.267948e-01 1.161377e+01 9.851712e-01 (6 -> 7)
1096+ Excitation energies: 2 4.346335e-01 1.182707e+01 9.850069e-01 (5 -> 7)
1097+ Excitation energies: 3 4.492764e-01 1.222553e+01 9.815557e-01 (6 -> 8)
1098+ Excitation energies: 4 4.559063e-01 1.240594e+01 9.781682e-01 (5 -> 8)
1099+ Excitation energies: 5 4.979024e-01 1.354872e+01 9.919694e-01 (4 -> 7)
1100+ Excitation energies: 6 5.083385e-01 1.383271e+01 9.553376e-01 (4 -> 8)
1101+ Excitation energies: 7 5.158955e-01 1.403834e+01 6.834998e-01 (6 -> 12)
1102+ Excitation energies: 8 5.198959e-01 1.414720e+01 -7.048546e-01 (6 -> 11)
1103+ Excitation energies: 9 5.341821e-01 1.453595e+01 -6.390271e-01 (6 -> 9)
1104+ Excitation energies: 10 5.365096e-01 1.459929e+01 6.655088e-01 (6 -> 12)
1105+ Excitation energies: 11 5.389510e-01 1.466572e+01 -6.353944e-01 (6 -> 10)
1106+ Excitation energies: 12 5.459384e-01 1.485586e+01 6.364101e-01 (6 -> 11)
1107+ Excitation energies: 13 5.722754e-01 1.557253e+01 6.522356e-01 (5 -> 11)
1108+ Excitation energies: 14 5.743486e-01 1.562894e+01 8.646953e-01 (4 -> 9)
1109+ Excitation energies: 15 5.783564e-01 1.573801e+01 8.787439e-01 (4 -> 10)
1110+ Excitation energies: 16 5.843360e-01 1.590072e+01 -6.581709e-01 (4 -> 11)
1111+ Excitation energies: 17 5.848342e-01 1.591428e+01 6.733211e-01 (4 -> 12)
1112+ Excitation energies: 18 6.006240e-01 1.634394e+01 7.906372e-01 (6 -> 13)
1113+ Excitation energies: 19 6.048903e-01 1.646004e+01 6.450263e-01 (5 -> 12)
1114+ Excitation energies: 20 6.141303e-01 1.671147e+01 7.692918e-01 (5 -> 13)
1115+ Excitation energies: 21 6.185167e-01 1.683083e+01 9.855109e-01 (3 -> 7)
1116+ Excitation energies: 22 6.253679e-01 1.701726e+01 9.843477e-01 (2 -> 7)
1117+ Excitation energies: 23 6.520357e-01 1.774294e+01 9.472539e-01 (3 -> 8)
1118+ Excitation energies: 24 6.580343e-01 1.790617e+01 9.451257e-01 (2 -> 8)
1119+ Excitation energies: 25 7.056114e-01 1.920082e+01 6.926559e-01 (4 -> 13)
1120+ Excitation energies: 26 7.227109e-01 1.966612e+01 -6.717381e-01 (2 -> 9)
1121+ Excitation energies: 27 7.266506e-01 1.977333e+01 -6.964205e-01 (3 -> 11)
1122+ Excitation energies: 28 7.356018e-01 2.001690e+01 5.916996e-01 (3 -> 9)
1123+ Excitation energies: 29 7.363964e-01 2.003853e+01 7.414991e-01 (3 -> 12)
1124+ Excitation energies: 30 7.373811e-01 2.006532e+01 5.997760e-01 (2 -> 12)
1125+ Excitation energies: 31 7.388228e-01 2.010455e+01 6.687605e-01 (3 -> 11)
1126+ Excitation energies: 32 7.833194e-01 2.131538e+01 6.344181e-01 (2 -> 11)
1127+ Excitation energies: 33 7.856034e-01 2.137753e+01 9.813372e-01 (3 -> 13)
1128+ Excitation energies: 34 7.942977e-01 2.161411e+01 9.436305e-01 (2 -> 13)
1129+ Excitation energies: 35 8.232499e-01 2.240195e+01 5.778244e-01 (4 -> 13)
1130+ Excitation energies: 36 9.064175e-01 2.466507e+01 9.118480e-01 (1 -> 7)
1131+ Excitation energies: 37 9.597132e-01 2.611533e+01 8.880868e-01 (1 -> 8)
1132+ Excitation energies: 38 1.001566e+00 2.725422e+01 9.951632e-01 (1 -> 9)
1133+ Excitation energies: 39 1.006726e+00 2.739462e+01 9.949137e-01 (1 -> 10)
1134+ Excitation energies: 40 1.012414e+00 2.754940e+01 9.882409e-01 (1 -> 11)
1135+ Excitation energies: 41 1.014685e+00 2.761119e+01 9.876014e-01 (1 -> 12)
1136+ Excitation energies: 42 1.086518e+00 2.956589e+01 9.741672e-01 (1 -> 13)
1137+ Excitation energies: 43 1.349333e+00 3.671751e+01 9.743649e-01 (0 -> 7)
1138+ Excitation energies: 44 1.355244e+00 3.687836e+01 9.930804e-01 (0 -> 8)
1139+ Excitation energies: 45 1.434022e+00 3.902205e+01 9.074789e-01 (0 -> 9)
1140+ Excitation energies: 46 1.441692e+00 3.923076e+01 8.955464e-01 (0 -> 10)
1141+ Excitation energies: 47 1.444532e+00 3.930803e+01 8.822367e-01 (0 -> 12)
1142+ Excitation energies: 48 1.448864e+00 3.942592e+01 8.966898e-01 (0 -> 11)
1143+ Excitation energies: 49 1.549840e+00 4.217363e+01 9.839500e-01 (0 -> 13)
1144+
1145+ | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1146+ Total dipole moment: 0 1.297316e-01 -2.682998e-02 -9.123509e-03 1.327907e-01 3.297449e-01 -6.819502e-02 -2.318965e-02 3.375204e-01
1147+ Total dipole moment: 1 2.280081e-01 -1.869562e-02 2.634025e-03 2.287885e-01 5.795390e-01 -4.751955e-02 6.695024e-03 5.815224e-01
1148+ Total dipole moment: 2 1.426229e-01 -2.954478e-02 -8.988266e-03 1.459280e-01 3.625114e-01 -7.509534e-02 -2.284590e-02 3.709121e-01
1149+ Total dipole moment: 3 2.572382e-01 -1.918213e-02 7.866942e-04 2.579536e-01 6.538345e-01 -4.875613e-02 1.999578e-03 6.556529e-01
1150+ Total dipole moment: 4 1.753477e-01 -2.957614e-02 -1.067027e-02 1.781444e-01 4.456895e-01 -7.517507e-02 -2.712112e-02 4.527979e-01
1151+ Total dipole moment: 5 2.007418e-01 -4.243715e-02 -1.899902e-02 2.060562e-01 5.102348e-01 -1.078645e-01 -4.829071e-02 5.237426e-01
1152+ Total dipole moment: 6 2.203872e-01 -4.062734e-02 -1.926972e-02 2.249276e-01 5.601685e-01 -1.032644e-01 -4.897874e-02 5.717090e-01
1153+ Total dipole moment: 7 -1.666443e-01 -2.147947e-02 -1.227850e-04 1.680229e-01 -4.235676e-01 -5.459537e-02 -3.120883e-04 4.270717e-01
1154+ Total dipole moment: 8 5.354425e-01 -1.339252e-02 6.112678e-03 5.356448e-01 1.360959e+00 -3.404040e-02 1.553688e-02 1.361474e+00
1155+ Total dipole moment: 9 -1.087574e-01 -2.222485e-02 -1.666969e-03 1.110176e-01 -2.764339e-01 -5.648994e-02 -4.237012e-03 2.821786e-01
1156+ Total dipole moment: 10 -2.711358e-02 -3.362534e-04 8.667083e-05 2.711580e-02 -6.891586e-02 -8.546712e-04 2.202953e-04 6.892151e-02
1157+ Total dipole moment: 11 4.784165e-01 -5.226167e-03 -7.222058e-05 4.784451e-01 1.216014e+00 -1.328359e-02 -1.835664e-04 1.216086e+00
1158+ Total dipole moment: 12 4.562458e-01 -1.758746e-02 1.840182e-03 4.565884e-01 1.159661e+00 -4.470288e-02 4.677277e-03 1.160532e+00
1159+ Total dipole moment: 13 2.759052e-01 -5.265972e-02 1.933443e-03 2.808922e-01 7.012811e-01 -1.338477e-01 4.914324e-03 7.139570e-01
1160+ Total dipole moment: 14 -1.677906e-01 -1.125563e-01 -2.871856e-02 2.040768e-01 -4.264813e-01 -2.860895e-01 -7.299532e-02 5.187117e-01
1161+ Total dipole moment: 15 6.889809e-01 5.735393e-02 -2.526637e-02 6.918255e-01 1.751215e+00 1.457792e-01 -6.422072e-02 1.758445e+00
1162+ Total dipole moment: 16 2.652493e-01 -3.457113e-02 5.792600e-03 2.675555e-01 6.741967e-01 -8.787106e-02 1.472332e-02 6.800583e-01
1163+ Total dipole moment: 17 1.598556e-01 -2.866139e-03 4.421340e-03 1.599424e-01 4.063125e-01 -7.285000e-03 1.123793e-02 4.065331e-01
1164+ Total dipole moment: 18 3.412726e-01 -1.168250e-02 -3.897385e-03 3.414947e-01 8.674286e-01 -2.969395e-02 -9.906167e-03 8.679932e-01
1165+ Total dipole moment: 19 -4.376802e-03 1.671192e-02 4.963717e-03 1.797451e-02 -1.112472e-02 4.247746e-02 1.261651e-02 4.568666e-02
1166+ Total dipole moment: 20 3.539284e-01 -3.962153e-02 1.899517e-03 3.561444e-01 8.995965e-01 -1.007079e-01 4.828092e-03 9.052289e-01
1167+ Total dipole moment: 21 -1.301533e-02 -5.530989e-02 -4.621829e-03 5.700828e-02 -3.308168e-02 -1.405837e-01 -1.174752e-02 1.449006e-01
1168+ Total dipole moment: 22 4.015807e-02 -8.087311e-03 -2.439646e-02 4.767874e-02 1.020716e-01 -2.055590e-02 -6.200964e-02 1.211873e-01
1169+ Total dipole moment: 23 4.892800e-02 -5.251748e-02 -5.567915e-03 7.199331e-02 1.243626e-01 -1.334862e-01 -1.415223e-02 1.829888e-01
1170+ Total dipole moment: 24 9.476020e-02 -1.120954e-02 -2.383960e-02 9.835383e-02 2.408565e-01 -2.849182e-02 -6.059424e-02 2.499906e-01
1171+ Total dipole moment: 25 1.166618e-01 -3.354720e-02 -1.422806e-02 1.222204e-01 2.965248e-01 -8.526849e-02 -3.616412e-02 3.106534e-01
1172+ Total dipole moment: 26 -2.894704e-01 -3.760061e-02 -1.785949e-02 2.924481e-01 -7.357605e-01 -9.557124e-02 -4.539432e-02 7.433291e-01
1173+ Total dipole moment: 27 2.652590e-01 -4.085033e-02 -5.740630e-03 2.684474e-01 6.742212e-01 -1.038312e-01 -1.459123e-02 6.823254e-01
1174+ Total dipole moment: 28 -1.519060e-01 -5.261690e-02 -1.225228e-02 1.612268e-01 -3.861065e-01 -1.337388e-01 -3.114219e-02 4.097977e-01
1175+ Total dipole moment: 29 -1.947521e-01 -3.636329e-04 -6.986364e-04 1.947537e-01 -4.950106e-01 -9.242629e-04 -1.775757e-03 4.950146e-01
1176+ Total dipole moment: 30 1.608419e-01 2.596262e-02 -5.879672e-03 1.630299e-01 4.088195e-01 6.599042e-02 -1.494464e-02 4.143808e-01
1177+ Total dipole moment: 31 3.954477e-01 -8.883000e-03 -8.583815e-03 3.956406e-01 1.005128e+00 -2.257834e-02 -2.181789e-02 1.005618e+00
1178+ Total dipole moment: 32 2.111825e-01 -3.741315e-02 -7.475113e-03 2.146012e-01 5.367725e-01 -9.509476e-02 -1.899985e-02 5.454619e-01
1179+ Total dipole moment: 33 1.182008e-01 -4.527661e-02 7.891155e-04 1.265781e-01 3.004365e-01 -1.150817e-01 2.005732e-03 3.217296e-01
1180+ Total dipole moment: 34 1.783495e-01 -2.341068e-03 -1.724441e-02 1.791965e-01 4.533193e-01 -5.950402e-03 -4.383092e-02 4.554722e-01
1181+ Total dipole moment: 35 9.899737e-02 -1.501981e-02 -1.175083e-02 1.008174e-01 2.516263e-01 -3.817655e-02 -2.986763e-02 2.562524e-01
1182+ Total dipole moment: 36 1.389052e-01 -3.906629e-02 -1.349901e-02 1.449243e-01 3.530619e-01 -9.929662e-02 -3.431107e-02 3.683609e-01
1183+ Total dipole moment: 37 1.463454e-01 -3.540203e-02 -1.525803e-02 1.513376e-01 3.719729e-01 -8.998301e-02 -3.878205e-02 3.846619e-01
1184+ Total dipole moment: 38 -4.486135e-01 -1.424247e-01 -3.520287e-02 4.719937e-01 -1.140262e+00 -3.620074e-01 -8.947680e-02 1.199689e+00
1185+ Total dipole moment: 39 7.292673e-01 8.007125e-02 -2.990912e-02 7.342593e-01 1.853613e+00 2.035209e-01 -7.602142e-02 1.866301e+00
1186+ Total dipole moment: 40 4.966261e-01 -8.752928e-02 1.735789e-02 5.045792e-01 1.262298e+00 -2.224773e-01 4.411936e-02 1.282513e+00
1187+ Total dipole moment: 41 -1.908571e-01 3.564443e-02 1.244480e-02 1.945555e-01 -4.851106e-01 9.059912e-02 3.163153e-02 4.945109e-01
1188+ Total dipole moment: 42 2.557841e-01 -2.975677e-02 -9.140618e-03 2.576713e-01 6.501385e-01 -7.563419e-02 -2.323314e-02 6.549354e-01
1189+ Total dipole moment: 43 7.598799e-02 -7.376093e-02 -3.092272e-02 1.103225e-01 1.931423e-01 -1.874816e-01 -7.859772e-02 2.804120e-01
1190+ Total dipole moment: 44 1.091796e-01 -7.547333e-02 -3.285999e-02 1.367340e-01 2.775068e-01 -1.918341e-01 -8.352177e-02 3.475432e-01
1191+ Total dipole moment: 45 -3.007815e-01 -1.395260e-01 -5.096467e-02 3.354615e-01 -7.645105e-01 -3.546399e-01 -1.295393e-01 8.526583e-01
1192+ Total dipole moment: 46 4.535102e-01 7.190834e-03 -4.623638e-02 4.559178e-01 1.152708e+00 1.827728e-02 -1.175212e-01 1.158828e+00
1193+ Total dipole moment: 47 -1.060862e-01 -2.238445e-02 -4.428941e-03 1.085125e-01 -2.696443e-01 -5.689562e-02 -1.125725e-02 2.758113e-01
1194+ Total dipole moment: 48 3.176644e-01 -1.003871e-01 -9.661696e-05 3.331490e-01 8.074225e-01 -2.551585e-01 -2.455759e-04 8.467804e-01
1195+ Total dipole moment: 49 2.034334e-01 -6.439936e-02 -2.564991e-02 2.149194e-01 5.170763e-01 -1.636869e-01 -6.519558e-02 5.462707e-01
1196+
1197+ | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1198+ Electronic dipole moment: 0 1.574196e-01 -1.575642e-02 4.902767e-03 1.582821e-01 4.001207e-01 -4.004884e-02 1.246159e-02 4.023130e-01
1199+ Electronic dipole moment: 1 2.556961e-01 -7.622066e-03 1.666030e-02 2.563516e-01 6.499148e-01 -1.937336e-02 4.234627e-02 6.515810e-01
1200+ Electronic dipole moment: 2 1.703109e-01 -1.847122e-02 5.038010e-03 1.713837e-01 4.328873e-01 -4.694916e-02 1.280535e-02 4.356140e-01
1201+ Electronic dipole moment: 3 2.849262e-01 -8.108576e-03 1.481297e-02 2.854262e-01 7.242103e-01 -2.060995e-02 3.765082e-02 7.254812e-01
1202+ Electronic dipole moment: 4 2.030357e-01 -1.850258e-02 3.356010e-03 2.039046e-01 5.160653e-01 -4.702889e-02 8.530129e-03 5.182739e-01
1203+ Electronic dipole moment: 5 2.284298e-01 -3.136360e-02 -4.972745e-03 2.306264e-01 5.806106e-01 -7.971832e-02 -1.263946e-02 5.861941e-01
1204+ Electronic dipole moment: 6 2.480752e-01 -2.955378e-02 -5.243439e-03 2.498844e-01 6.305443e-01 -7.511823e-02 -1.332750e-02 6.351429e-01
1205+ Electronic dipole moment: 7 -1.389563e-01 -1.040591e-02 1.390349e-02 1.400373e-01 -3.531917e-01 -2.644918e-02 3.533916e-02 3.559394e-01
1206+ Electronic dipole moment: 8 5.631304e-01 -2.318964e-03 2.013895e-02 5.634952e-01 1.431335e+00 -5.894220e-03 5.118813e-02 1.432262e+00
1207+ Electronic dipole moment: 9 -8.106948e-02 -1.115129e-02 1.235931e-02 8.276088e-02 -2.060581e-01 -2.834376e-02 3.141423e-02 2.103572e-01
1208+ Electronic dipole moment: 10 5.743915e-04 1.073730e-02 1.411295e-02 1.774246e-02 1.459958e-03 2.729151e-02 3.587154e-02 4.509685e-02
1209+ Electronic dipole moment: 11 5.061045e-01 5.847392e-03 1.395406e-02 5.063306e-01 1.286390e+00 1.486259e-02 3.546768e-02 1.286964e+00
1210+ Electronic dipole moment: 12 4.839338e-01 -6.513904e-03 1.586646e-02 4.842376e-01 1.230037e+00 -1.655669e-02 4.032852e-02 1.230810e+00
1211+ Electronic dipole moment: 13 3.035931e-01 -4.158616e-02 1.595972e-02 3.068435e-01 7.716569e-01 -1.057015e-01 4.056557e-02 7.799185e-01
1212+ Electronic dipole moment: 14 -1.401026e-01 -1.014827e-01 -1.469229e-02 1.736184e-01 -3.561054e-01 -2.579433e-01 -3.734408e-02 4.412940e-01
1213+ Electronic dipole moment: 15 7.166689e-01 6.842749e-02 -1.124009e-02 7.200159e-01 1.821591e+00 1.739254e-01 -2.856947e-02 1.830098e+00
1214+ Electronic dipole moment: 16 2.929373e-01 -2.349757e-02 1.981888e-02 2.945457e-01 7.445725e-01 -5.972487e-02 5.037457e-02 7.486607e-01
1215+ Electronic dipole moment: 17 1.875436e-01 8.207420e-03 1.844762e-02 1.886273e-01 4.766883e-01 2.086118e-02 4.688917e-02 4.794429e-01
1216+ Electronic dipole moment: 18 3.689606e-01 -6.089373e-04 1.012889e-02 3.691001e-01 9.378044e-01 -1.547765e-03 2.574508e-02 9.381590e-01
1217+ Electronic dipole moment: 19 2.331117e-02 2.778547e-02 1.898999e-02 4.093975e-02 5.925109e-02 7.062364e-02 4.826776e-02 1.040585e-01
1218+ Electronic dipole moment: 20 3.816164e-01 -2.854798e-02 1.592579e-02 3.830140e-01 9.699723e-01 -7.256173e-02 4.047934e-02 9.735246e-01
1219+ Electronic dipole moment: 21 1.467264e-02 -4.423633e-02 9.404448e-03 4.754559e-02 3.729414e-02 -1.124376e-01 2.390373e-02 1.208489e-01
1220+ Electronic dipole moment: 22 6.784604e-02 2.986248e-03 -1.037019e-02 6.869893e-02 1.724475e-01 7.590286e-03 -2.635839e-02 1.746153e-01
1221+ Electronic dipole moment: 23 7.661597e-02 -4.144393e-02 8.458362e-03 8.751657e-02 1.947384e-01 -1.053400e-01 2.149902e-02 2.224450e-01
1222+ Electronic dipole moment: 24 1.224482e-01 -1.359828e-04 -9.813326e-03 1.228409e-01 3.112323e-01 -3.456338e-04 -2.494299e-02 3.122304e-01
1223+ Electronic dipole moment: 25 1.443498e-01 -2.247364e-02 -2.017806e-04 1.460889e-01 3.669007e-01 -5.712231e-02 -5.128753e-04 3.713210e-01
1224+ Electronic dipole moment: 26 -2.617824e-01 -2.652705e-02 -3.833218e-03 2.631510e-01 -6.653847e-01 -6.742506e-02 -9.743069e-03 6.688631e-01
1225+ Electronic dipole moment: 27 2.929469e-01 -2.977677e-02 8.285646e-03 2.945729e-01 7.445970e-01 -7.568502e-02 2.106002e-02 7.487299e-01
1226+ Electronic dipole moment: 28 -1.242180e-01 -4.154334e-02 1.773999e-03 1.309928e-01 -3.157307e-01 -1.055927e-01 4.509057e-03 3.329505e-01
1227+ Electronic dipole moment: 29 -1.670641e-01 1.070993e-02 1.332764e-02 1.679368e-01 -4.246348e-01 2.722192e-02 3.387549e-02 4.268527e-01
1228+ Electronic dipole moment: 30 1.885299e-01 3.703618e-02 8.146604e-03 1.923059e-01 4.791953e-01 9.413660e-02 2.070661e-02 4.887930e-01
1229+ Electronic dipole moment: 31 4.231357e-01 2.190558e-03 5.442462e-03 4.231764e-01 1.075504e+00 5.567845e-03 1.383336e-02 1.075607e+00
1230+ Electronic dipole moment: 32 2.388705e-01 -2.633959e-02 6.551164e-03 2.404076e-01 6.071483e-01 -6.694857e-02 1.665140e-02 6.110552e-01
1231+ Electronic dipole moment: 33 1.458888e-01 -3.420305e-02 1.481539e-02 1.505752e-01 3.708124e-01 -8.693551e-02 3.765698e-02 3.827240e-01
1232+ Electronic dipole moment: 34 2.060375e-01 8.732491e-03 -3.218129e-03 2.062476e-01 5.236951e-01 2.219578e-02 -8.179670e-03 5.242291e-01
1233+ Electronic dipole moment: 35 1.266853e-01 -3.946250e-03 2.275450e-03 1.267672e-01 3.220021e-01 -1.003037e-02 5.783617e-03 3.222102e-01
1234+ Electronic dipole moment: 36 1.665932e-01 -2.799273e-02 5.272645e-04 1.689295e-01 4.234377e-01 -7.115044e-02 1.340173e-03 4.293759e-01
1235+ Electronic dipole moment: 37 1.740333e-01 -2.432848e-02 -1.231753e-03 1.757299e-01 4.423487e-01 -6.183683e-02 -3.130805e-03 4.466609e-01
1236+ Electronic dipole moment: 38 -4.209255e-01 -1.313511e-01 -2.117660e-02 4.414519e-01 -1.069886e+00 -3.338613e-01 -5.382555e-02 1.122059e+00
1237+ Electronic dipole moment: 39 7.569553e-01 9.114481e-02 -1.588285e-02 7.625883e-01 1.923989e+00 2.316670e-01 -4.037018e-02 1.938307e+00
1238+ Electronic dipole moment: 40 5.243141e-01 -7.645572e-02 3.138416e-02 5.307878e-01 1.332674e+00 -1.943311e-01 7.977060e-02 1.349128e+00
1239+ Electronic dipole moment: 41 -1.631692e-01 4.671799e-02 2.647107e-02 1.717774e-01 -4.147348e-01 1.187453e-01 6.728277e-02 4.366146e-01
1240+ Electronic dipole moment: 42 2.834721e-01 -1.868321e-02 4.885658e-03 2.841291e-01 7.205143e-01 -4.748801e-02 1.241811e-02 7.221843e-01
1241+ Electronic dipole moment: 43 1.036760e-01 -6.268737e-02 -1.689644e-02 1.223270e-01 2.635181e-01 -1.593354e-01 -4.294648e-02 3.109244e-01
1242+ Electronic dipole moment: 44 1.368675e-01 -6.439978e-02 -1.883371e-02 1.524295e-01 3.478827e-01 -1.636879e-01 -4.787053e-02 3.874373e-01
1243+ Electronic dipole moment: 45 -2.730935e-01 -1.284525e-01 -3.693840e-02 3.040470e-01 -6.941347e-01 -3.264937e-01 -9.388806e-02 7.728105e-01
1244+ Electronic dipole moment: 46 4.811982e-01 1.826439e-02 -3.221010e-02 4.826207e-01 1.223084e+00 4.642346e-02 -8.186993e-02 1.226700e+00
1245+ Electronic dipole moment: 47 -7.839824e-02 -1.131090e-02 9.597335e-03 7.978928e-02 -1.992685e-01 -2.874943e-02 2.439400e-02 2.028042e-01
1246+ Electronic dipole moment: 48 3.453524e-01 -8.931352e-02 1.392966e-02 3.569863e-01 8.777983e-01 -2.270124e-01 3.540567e-02 9.073688e-01
1247+ Electronic dipole moment: 49 2.311214e-01 -5.332580e-02 -1.162363e-02 2.374781e-01 5.874521e-01 -1.355407e-01 -2.954434e-02 6.036092e-01
1248+
1249+ | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1250+ Transition dipole moment: 0 -> 1 1.811567e-02 2.223908e-02 6.033716e-01 6.040530e-01 4.604545e-02 5.652612e-02 1.533618e+00 1.535350e+00
1251+ Transition dipole moment: 0 -> 2 7.607239e-02 6.038154e-01 -1.916294e-02 6.088902e-01 1.933568e-01 1.534746e+00 -4.870736e-02 1.547645e+00
1252+ Transition dipole moment: 0 -> 3 -4.746991e-03 -9.692722e-03 1.859337e-03 1.095171e-02 -1.206565e-02 -2.463645e-02 4.725964e-03 2.783647e-02
1253+ Transition dipole moment: 0 -> 4 -1.400288e-03 3.721136e-02 -9.492634e-03 3.842859e-02 -3.559179e-03 9.458187e-02 -2.412787e-02 9.767575e-02
1254+ Transition dipole moment: 0 -> 5 7.528975e-01 -6.459152e-02 -6.726167e-03 7.556930e-01 1.913675e+00 -1.641753e-01 -1.709622e-02 1.920780e+00
1255+ Transition dipole moment: 0 -> 6 7.839048e-02 6.019610e-03 8.904229e-03 7.912388e-02 1.992488e-01 1.530033e-02 2.263230e-02 2.011129e-01
1256+ Transition dipole moment: 0 -> 7 -1.424728e-03 -1.822414e-02 3.318477e-02 3.788639e-02 -3.621297e-03 -4.632116e-02 8.434729e-02 9.629761e-02
1257+ Transition dipole moment: 0 -> 8 -1.255020e-03 -3.152104e-03 2.089147e-03 3.984390e-03 -3.189942e-03 -8.011851e-03 5.310083e-03 1.012731e-02
1258+ Transition dipole moment: 0 -> 9 5.826239e-02 1.569150e-01 8.788965e-03 1.676129e-01 1.480883e-01 3.988382e-01 2.233932e-02 4.260295e-01
1259+ Transition dipole moment: 0 -> 10 -3.649265e-02 -4.627285e-02 -1.166794e-01 1.307172e-01 -9.275509e-02 -1.176139e-01 -2.965695e-01 3.322499e-01
1260+ Transition dipole moment: 0 -> 11 1.218785e-01 5.954985e-01 -6.048017e-02 6.108442e-01 3.097842e-01 1.513606e+00 -1.537253e-01 1.552611e+00
1261+ Transition dipole moment: 0 -> 12 -1.171452e-02 -7.607288e-02 -7.344751e-01 7.384971e-01 -2.977536e-02 -1.933580e-01 -1.866850e+00 1.877073e+00
1262+ Transition dipole moment: 0 -> 13 -6.730509e-01 -5.323113e-02 -3.027325e-02 6.758310e-01 -1.710725e+00 -1.353001e-01 -7.694695e-02 1.717791e+00
1263+ Transition dipole moment: 0 -> 14 2.788758e-01 1.064358e-02 -4.818375e-02 2.832078e-01 7.088318e-01 2.705328e-02 -1.224709e-01 7.198427e-01
1264+ Transition dipole moment: 0 -> 15 3.417557e-02 1.746027e-02 2.182353e-02 4.414858e-02 8.686566e-02 4.437958e-02 5.546988e-02 1.122145e-01
1265+ Transition dipole moment: 0 -> 16 -6.760662e-02 3.614635e-02 -9.400422e-03 7.723718e-02 -1.718389e-01 9.187487e-02 -2.389349e-02 1.963174e-01
1266+ Transition dipole moment: 0 -> 17 1.941708e-01 -1.257708e-02 3.250073e-03 1.946049e-01 4.935331e-01 -3.196775e-02 8.260863e-03 4.946363e-01
1267+ Transition dipole moment: 0 -> 18 4.961068e-02 -4.410529e-02 -8.896417e-01 8.921148e-01 1.260978e-01 -1.121045e-01 -2.261244e+00 2.267530e+00
1268+ Transition dipole moment: 0 -> 19 1.369307e-01 1.143401e-02 -4.544777e-02 1.447282e-01 3.480431e-01 2.906236e-02 -1.155167e-01 3.678624e-01
1269+ Transition dipole moment: 0 -> 20 1.825709e-01 -9.618440e-01 6.588422e-02 9.812322e-01 4.640490e-01 -2.444764e+00 1.674610e-01 2.494044e+00
1270+ Transition dipole moment: 0 -> 21 -1.225673e-02 8.341237e-03 5.184223e-03 1.570605e-02 -3.115352e-02 2.120131e-02 1.317698e-02 3.992080e-02
1271+ Transition dipole moment: 0 -> 22 -3.579727e-02 1.528628e-03 7.588174e-03 3.662460e-02 -9.098760e-02 3.885385e-03 1.928722e-02 9.309048e-02
1272+ Transition dipole moment: 0 -> 23 5.431576e-03 -5.739525e-02 8.639144e-01 8.658359e-01 1.380569e-02 -1.458842e-01 2.195852e+00 2.200736e+00
1273+ Transition dipole moment: 0 -> 24 4.232354e-02 8.159927e-01 9.110275e-02 8.221527e-01 1.075757e-01 2.074047e+00 2.315601e-01 2.089704e+00
1274+ Transition dipole moment: 0 -> 25 8.039252e-01 2.042512e-01 3.151769e-03 8.294722e-01 2.043374e+00 5.191547e-01 8.011000e-03 2.108309e+00
1275+ Transition dipole moment: 0 -> 26 -1.971983e-02 6.999882e-02 -1.356632e-01 1.539260e-01 -5.012283e-02 1.779193e-01 -3.448216e-01 3.912410e-01
1276+ Transition dipole moment: 0 -> 27 2.269159e-02 -8.647885e-02 1.320995e-01 1.595111e-01 5.767628e-02 -2.198074e-01 3.357635e-01 4.054368e-01
1277+ Transition dipole moment: 0 -> 28 -9.137149e-02 2.938256e-01 3.811951e-01 4.898897e-01 -2.322432e-01 7.468305e-01 9.689015e-01 1.245176e+00
1278+ Transition dipole moment: 0 -> 29 1.494332e-02 -5.356020e-02 7.009222e-01 7.031244e-01 3.798213e-02 -1.361365e-01 1.781567e+00 1.787164e+00
1279+ Transition dipole moment: 0 -> 30 1.713802e-01 -7.857566e-01 8.492151e-02 8.087004e-01 4.356050e-01 -1.997194e+00 2.158490e-01 2.055512e+00
1280+ Transition dipole moment: 0 -> 31 -8.744140e-03 -4.570735e-02 -2.280263e-01 2.327265e-01 -2.222539e-02 -1.161765e-01 -5.795852e-01 5.915318e-01
1281+ Transition dipole moment: 0 -> 32 7.488184e-02 -1.881677e-02 -1.168956e-02 7.808974e-02 1.903307e-01 -4.782748e-02 -2.971190e-02 1.984844e-01
1282+ Transition dipole moment: 0 -> 33 -4.406041e-03 2.996212e-03 2.026076e-03 5.700480e-03 -1.119904e-02 7.615612e-03 5.149772e-03 1.448918e-02
1283+ Transition dipole moment: 0 -> 34 1.038593e-04 2.234302e-03 2.187975e-03 3.128918e-03 2.639840e-04 5.679031e-03 5.561280e-03 7.952919e-03
1284+ Transition dipole moment: 0 -> 35 1.000005e+00 -1.815330e-02 -4.598099e-03 1.000180e+00 2.541759e+00 -4.614109e-02 -1.168720e-02 2.542204e+00
1285+ Transition dipole moment: 0 -> 36 -8.595872e-03 -5.865407e-03 -3.477759e-03 1.097209e-02 -2.184853e-02 -1.490838e-02 -8.839582e-03 2.788828e-02
1286+ Transition dipole moment: 0 -> 37 1.693829e-01 3.075458e-02 7.093665e-03 1.722984e-01 4.305284e-01 7.817037e-02 1.803030e-02 4.379389e-01
1287+ Transition dipole moment: 0 -> 38 -1.348962e-02 2.127656e-02 2.267161e-01 2.281115e-01 -3.428719e-02 5.407964e-02 5.762549e-01 5.798016e-01
1288+ Transition dipole moment: 0 -> 39 6.659232e-03 1.559560e-02 -2.109105e-01 2.115912e-01 1.692608e-02 3.964008e-02 -5.360812e-01 5.378112e-01
1289+ Transition dipole moment: 0 -> 40 1.102480e-02 -5.425127e-02 -2.774942e-02 6.192557e-02 2.802226e-02 -1.378930e-01 -7.053199e-02 1.573991e-01
1290+ Transition dipole moment: 0 -> 41 -3.797894e-02 3.305241e-01 -1.414139e-02 3.329993e-01 -9.653285e-02 8.401086e-01 -3.594384e-02 8.464000e-01
1291+ Transition dipole moment: 0 -> 42 6.197460e-02 5.633170e-03 3.519172e-03 6.232951e-02 1.575237e-01 1.431809e-02 8.944846e-03 1.584258e-01
1292+ Transition dipole moment: 0 -> 43 7.480806e-01 4.911432e-03 3.694477e-03 7.481059e-01 1.901432e+00 1.248362e-02 9.390426e-03 1.901496e+00
1293+ Transition dipole moment: 0 -> 44 5.968931e-02 3.735013e-03 1.107801e-03 5.981631e-02 1.517151e-01 9.493457e-03 2.815749e-03 1.520379e-01
1294+ Transition dipole moment: 0 -> 45 8.856151e-03 -2.238112e-03 -1.562266e-02 1.809719e-02 2.251010e-02 -5.688714e-03 -3.970886e-02 4.599847e-02
1295+ Transition dipole moment: 0 -> 46 7.545008e-03 -1.573242e-03 -6.137654e-02 6.185856e-02 1.917750e-02 -3.998782e-03 -1.560036e-01 1.572288e-01
1296+ Transition dipole moment: 0 -> 47 3.860362e-03 7.398506e-03 2.020809e-02 2.186338e-02 9.812063e-03 1.880513e-02 5.136385e-02 5.557117e-02
1297+ Transition dipole moment: 0 -> 48 1.924047e-02 -6.142614e-02 8.117262e-04 6.437411e-02 4.890440e-02 -1.561297e-01 2.063203e-03 1.636227e-01
1298+ Transition dipole moment: 0 -> 49 9.893189e-02 1.005440e-02 3.090074e-03 9.948949e-02 2.514598e-01 2.555574e-02 7.854187e-03 2.528771e-01
1299+
1300+
1301+ Elapsed time(omp) for the CIS = 0.023547[s].
1302+********** DONE: ZINDO/S-CIS **********
1303+
1304+
1305+ Energies:
1306+ | kind | [a.u.] | [eV] |
1307+ Core kinetic: 2.776338e-02 7.554861e-01
1308+ Core repulsion: 2.665645e+01 7.253647e+02
1309+ Electronic
1310+ (inc. core rep.): -4.940742e+00 -1.344455e+02
1311+ Total: -4.912979e+00 -1.336900e+02
1312+ Error: 1.413228e-05 3.845621e-04
1313+
1314+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1315+ Atom coordinates: 0 C -8.765739e-04 3.782782e-02 -5.786464e-06 -4.638629e-04 2.001762e-02 -3.062065e-06
1316+ Atom coordinates: 1 C 2.823750e+00 -2.841227e-02 3.770325e-03 1.494264e+00 -1.503512e-02 1.995170e-03
1317+ Atom coordinates: 2 H -6.648289e-01 1.973676e+00 1.870621e-03 -3.518123e-01 1.044424e+00 9.898897e-04
1318+ Atom coordinates: 3 H -6.987609e-01 -9.866057e-01 -1.743218e+00 -3.697683e-01 -5.220892e-01 -9.224713e-01
1319+ Atom coordinates: 4 H -7.025031e-01 -9.873248e-01 1.708548e+00 -3.717486e-01 -5.224698e-01 9.041246e-01
1320+ Atom coordinates: 5 H 3.502879e+00 9.858189e-01 -1.706946e+00 1.853644e+00 5.216729e-01 -9.032767e-01
1321+ Atom coordinates: 6 H 3.461383e+00 9.934000e-01 1.724601e+00 1.831685e+00 5.256847e-01 9.126195e-01
1322+ Atom coordinates: 7 H 3.518292e+00 -1.971578e+00 1.536911e-05 1.861800e+00 -1.043314e+00 8.132981e-06
1323+
1324+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1325+ Center of Mass: 1.409688e+00 4.008519e-03 9.965604e-04 7.459748e-01 2.121217e-03 5.273571e-04
1326+
1327+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1328+ Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
1329+
1330+ | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
1331+ Atom momenta: 0 C -7.428357e-02 2.836985e-03 -4.851667e-04 -6.189581e+00 2.363881e-01 -4.042588e-02
1332+ Atom momenta: 1 C 7.429574e-02 -5.627901e-03 -7.730288e-04 6.190595e+00 -4.689375e-01 -6.441161e-02
1333+ Atom momenta: 2 H -2.430059e-02 4.454962e-02 -1.360417e-04 -2.024815e+00 3.712039e+00 -1.133550e-02
1334+ Atom momenta: 3 H -2.237459e-02 -2.130645e-02 -3.312836e-02 -1.864333e+00 -1.775332e+00 -2.760377e+00
1335+ Atom momenta: 4 H -2.345034e-02 -2.238447e-02 3.383922e-02 -1.953969e+00 -1.865157e+00 2.819609e+00
1336+ Atom momenta: 5 H 2.338588e-02 2.242558e-02 -3.453658e-02 1.948597e+00 1.868582e+00 -2.877715e+00
1337+ Atom momenta: 6 H 2.259559e-02 2.258271e-02 3.511037e-02 1.882748e+00 1.881674e+00 2.925525e+00
1338+ Atom momenta: 7 H 2.413189e-02 -4.307608e-02 1.095895e-04 2.010758e+00 -3.589258e+00 9.131405e-03
1339+
1340+ Time in [fs]: 0.150000
1341+ ========== DONE: MD step 3
1342+
1343+ ========== START: MD step 4
1344+********** START: ZINDO/S-SCF **********
1345+ | RMS density | DIIS error | DIIS on/off | damping on/off |
1346+ SCF iter 0 2.089374e-04 0.000000e+00
1347+ SCF iter 1 4.275924e-05 1.081370e-03
1348+ SCF iter 2 9.654137e-06 2.419323e-04
1349+ SCF iter 3 2.128840e-06 4.873117e-05
1350+ SCF iter 4 4.891996e-07 1.108567e-05
1351+
1352+
1353+
1354+ ZINDO/S-SCF met convergence criterion(^^b
1355+
1356+
1357+ | i-th | occ/unocc | e[a.u.] | e[eV] |
1358+ Energy of MO: 0 occ -1.385877e+00 -3.771193e+01
1359+ Energy of MO: 1 occ -9.500903e-01 -2.585348e+01
1360+ Energy of MO: 2 occ -6.893140e-01 -1.875734e+01
1361+ Energy of MO: 3 occ -6.823173e-01 -1.856695e+01
1362+ Energy of MO: 4 occ -5.645657e-01 -1.536274e+01
1363+ Energy of MO: 5 occ -4.969813e-01 -1.352366e+01
1364+ Energy of MO: 6 occ -4.885768e-01 -1.329496e+01
1365+ Energy of MO: 7 unocc 1.382245e-01 3.761309e+00
1366+ Energy of MO: 8 unocc 1.629479e-01 4.434073e+00
1367+ Energy of MO: 9 unocc 2.495726e-01 6.791271e+00
1368+ Energy of MO: 10 unocc 2.547066e-01 6.930975e+00
1369+ Energy of MO: 11 unocc 2.598871e-01 7.071944e+00
1370+ Energy of MO: 12 unocc 2.620296e-01 7.130245e+00
1371+ Energy of MO: 13 unocc 3.411599e-01 9.283509e+00
1372+
1373+ | [a.u.] | [eV] |
1374+ Electronic energy(SCF): -5.388153e+00 -1.466203e+02
1375+ Note that this electronic energy includes core-repulsions.
1376+
1377+ | [a.u.] | [eV] |
1378+ Core repulsion energy: 2.661253e+01 7.241697e+02
1379+
1380+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1381+ Total Dipole moment(SCF): 1.296978e-01 -2.677152e-02 -9.085457e-03 1.327433e-01 3.296589e-01 -6.804643e-02 -2.309293e-02 3.373998e-01
1382+
1383+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1384+ Electronic Dipole moment(SCF): 1.573867e-01 -1.590048e-02 4.849520e-03 1.582621e-01 4.000371e-01 -4.041500e-02 1.232625e-02 4.022623e-01
1385+
1386+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1387+ Core Dipole moment: -2.768888e-02 -1.087104e-02 -1.393498e-02 3.284870e-02 -7.037814e-02 -2.763143e-02 -3.541918e-02 8.349309e-02
1388+
1389+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
1390+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.060503e-02
1391+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.166965e-02
1392+ Mulliken charge(SCF): 0 2 H 1.000000e+00 2.292281e-02
1393+ Mulliken charge(SCF): 0 3 H 1.000000e+00 1.186639e-02
1394+ Mulliken charge(SCF): 0 4 H 1.000000e+00 1.451636e-02
1395+ Mulliken charge(SCF): 0 5 H 1.000000e+00 1.542846e-02
1396+ Mulliken charge(SCF): 0 6 H 1.000000e+00 1.562094e-02
1397+ Mulliken charge(SCF): 0 7 H 1.000000e+00 2.191973e-02
1398+
1399+ Elapsed time(omp) for the SCF = 0.008551[s].
1400+********** DONE: ZINDO/S-SCF **********
1401+
1402+
1403+********** START: ZINDO/S-CIS **********
1404+----------- START: Calculation of the CIS matrix -----------
1405+ Elapsed time(omp) for the calc. of the CIS matrix = 0.012028[s].
1406+----------- DONE: Calculation of the CIS matrix -----------
1407+
1408+ ====== START: Direct-CIS =====
1409+
1410+ ====== DONE: Direct-CIS =====
1411+
1412+
1413+ | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
1414+ Excitation energies: 1 4.260392e-01 1.159321e+01 9.851030e-01 (6 -> 7)
1415+ Excitation energies: 2 4.339337e-01 1.180803e+01 9.849067e-01 (5 -> 7)
1416+ Excitation energies: 3 4.484170e-01 1.220214e+01 9.815474e-01 (6 -> 8)
1417+ Excitation energies: 4 4.551036e-01 1.238410e+01 9.781327e-01 (5 -> 8)
1418+ Excitation energies: 5 4.972442e-01 1.353081e+01 9.919761e-01 (4 -> 7)
1419+ Excitation energies: 6 5.076393e-01 1.381368e+01 9.550179e-01 (4 -> 8)
1420+ Excitation energies: 7 5.150696e-01 1.401587e+01 6.835488e-01 (6 -> 12)
1421+ Excitation energies: 8 5.189561e-01 1.412163e+01 -7.036664e-01 (6 -> 11)
1422+ Excitation energies: 9 5.333794e-01 1.451411e+01 -6.351875e-01 (6 -> 9)
1423+ Excitation energies: 10 5.357110e-01 1.457756e+01 6.658947e-01 (6 -> 12)
1424+ Excitation energies: 11 5.380455e-01 1.464108e+01 -6.315501e-01 (6 -> 10)
1425+ Excitation energies: 12 5.450164e-01 1.483077e+01 6.376375e-01 (6 -> 11)
1426+ Excitation energies: 13 5.714321e-01 1.554958e+01 6.651196e-01 (5 -> 11)
1427+ Excitation energies: 14 5.736649e-01 1.561034e+01 8.712013e-01 (4 -> 9)
1428+ Excitation energies: 15 5.776495e-01 1.571877e+01 8.812772e-01 (4 -> 10)
1429+ Excitation energies: 16 5.836649e-01 1.588246e+01 -6.676326e-01 (4 -> 11)
1430+ Excitation energies: 17 5.841445e-01 1.589551e+01 6.876769e-01 (4 -> 12)
1431+ Excitation energies: 18 6.000235e-01 1.632760e+01 7.919938e-01 (6 -> 13)
1432+ Excitation energies: 19 6.041774e-01 1.644063e+01 6.485733e-01 (5 -> 12)
1433+ Excitation energies: 20 6.135264e-01 1.669504e+01 7.710598e-01 (5 -> 13)
1434+ Excitation energies: 21 6.172666e-01 1.679681e+01 9.853694e-01 (3 -> 7)
1435+ Excitation energies: 22 6.241820e-01 1.698499e+01 9.840740e-01 (2 -> 7)
1436+ Excitation energies: 23 6.507421e-01 1.770773e+01 9.463757e-01 (3 -> 8)
1437+ Excitation energies: 24 6.568026e-01 1.787265e+01 9.442543e-01 (2 -> 8)
1438+ Excitation energies: 25 7.047397e-01 1.917710e+01 6.903446e-01 (4 -> 13)
1439+ Excitation energies: 26 7.214154e-01 1.963087e+01 -6.665994e-01 (2 -> 9)
1440+ Excitation energies: 27 7.252271e-01 1.973459e+01 -6.968227e-01 (3 -> 11)
1441+ Excitation energies: 28 7.342259e-01 1.997946e+01 5.997846e-01 (3 -> 9)
1442+ Excitation energies: 29 7.350573e-01 2.000209e+01 7.487950e-01 (3 -> 12)
1443+ Excitation energies: 30 7.360892e-01 2.003017e+01 6.233117e-01 (2 -> 12)
1444+ Excitation energies: 31 7.373973e-01 2.006576e+01 6.673651e-01 (3 -> 11)
1445+ Excitation energies: 32 7.819830e-01 2.127901e+01 6.429805e-01 (2 -> 11)
1446+ Excitation energies: 33 7.845831e-01 2.134976e+01 9.840150e-01 (3 -> 13)
1447+ Excitation energies: 34 7.932756e-01 2.158630e+01 9.474433e-01 (2 -> 13)
1448+ Excitation energies: 35 8.221722e-01 2.237262e+01 5.790518e-01 (4 -> 13)
1449+ Excitation energies: 36 9.047589e-01 2.461994e+01 9.106500e-01 (1 -> 7)
1450+ Excitation energies: 37 9.580327e-01 2.606961e+01 8.861797e-01 (1 -> 8)
1451+ Excitation energies: 38 9.994774e-01 2.719738e+01 9.951497e-01 (1 -> 9)
1452+ Excitation energies: 39 1.004601e+00 2.733681e+01 9.948695e-01 (1 -> 10)
1453+ Excitation energies: 40 1.010232e+00 2.749003e+01 9.894654e-01 (1 -> 11)
1454+ Excitation energies: 41 1.012634e+00 2.755539e+01 9.888103e-01 (1 -> 12)
1455+ Excitation energies: 42 1.084777e+00 2.951853e+01 9.740520e-01 (1 -> 13)
1456+ Excitation energies: 43 1.346355e+00 3.663647e+01 9.740831e-01 (0 -> 7)
1457+ Excitation energies: 44 1.352156e+00 3.679433e+01 9.929298e-01 (0 -> 8)
1458+ Excitation energies: 45 1.430903e+00 3.893718e+01 9.027859e-01 (0 -> 9)
1459+ Excitation energies: 46 1.438442e+00 3.914232e+01 8.926153e-01 (0 -> 10)
1460+ Excitation energies: 47 1.441397e+00 3.922273e+01 8.922421e-01 (0 -> 12)
1461+ Excitation energies: 48 1.445587e+00 3.933674e+01 9.046816e-01 (0 -> 11)
1462+ Excitation energies: 49 1.547229e+00 4.210259e+01 9.838509e-01 (0 -> 13)
1463+
1464+ | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1465+ Total dipole moment: 0 1.296978e-01 -2.677152e-02 -9.085457e-03 1.327433e-01 3.296589e-01 -6.804643e-02 -2.309293e-02 3.373998e-01
1466+ Total dipole moment: 1 2.276415e-01 -1.860704e-02 2.662238e-03 2.284162e-01 5.786071e-01 -4.729439e-02 6.766735e-03 5.805762e-01
1467+ Total dipole moment: 2 1.422258e-01 -2.959285e-02 -8.926186e-03 1.455458e-01 3.615020e-01 -7.521755e-02 -2.268811e-02 3.699407e-01
1468+ Total dipole moment: 3 2.575255e-01 -1.906447e-02 8.109860e-04 2.582315e-01 6.545647e-01 -4.845706e-02 2.061321e-03 6.563591e-01
1469+ Total dipole moment: 4 1.756468e-01 -2.955574e-02 -1.061358e-02 1.784320e-01 4.464496e-01 -7.512320e-02 -2.697704e-02 4.535290e-01
1470+ Total dipole moment: 5 2.005511e-01 -4.241012e-02 -1.897070e-02 2.058622e-01 5.097502e-01 -1.077958e-01 -4.821871e-02 5.232497e-01
1471+ Total dipole moment: 6 2.212543e-01 -4.047827e-02 -1.924860e-02 2.257487e-01 5.623724e-01 -1.028855e-01 -4.892506e-02 5.737960e-01
1472+ Total dipole moment: 7 -1.554907e-01 -2.327769e-02 -2.056468e-04 1.572236e-01 -3.952181e-01 -5.916599e-02 -5.227020e-04 3.996226e-01
1473+ Total dipole moment: 8 5.232094e-01 -1.102726e-02 6.447004e-03 5.233653e-01 1.329866e+00 -2.802850e-02 1.638665e-02 1.330262e+00
1474+ Total dipole moment: 9 -9.778308e-02 -2.282548e-02 -1.817234e-03 1.004283e-01 -2.485398e-01 -5.801659e-02 -4.618949e-03 2.552632e-01
1475+ Total dipole moment: 10 -1.335637e-02 -8.864541e-04 -1.290505e-04 1.338638e-02 -3.394852e-02 -2.253142e-03 -3.280138e-04 3.402479e-02
1476+ Total dipole moment: 11 4.660265e-01 -4.634536e-03 4.479224e-06 4.660496e-01 1.184522e+00 -1.177982e-02 1.138505e-05 1.184580e+00
1477+ Total dipole moment: 12 4.433282e-01 -1.730955e-02 1.953421e-03 4.436703e-01 1.126828e+00 -4.399651e-02 4.965103e-03 1.127698e+00
1478+ Total dipole moment: 13 2.820044e-01 -5.155032e-02 2.974897e-03 2.866928e-01 7.167838e-01 -1.310279e-01 7.561435e-03 7.287006e-01
1479+ Total dipole moment: 14 -1.812930e-01 -1.142331e-01 -2.935295e-02 2.162821e-01 -4.608010e-01 -2.903517e-01 -7.460777e-02 5.497345e-01
1480+ Total dipole moment: 15 6.923327e-01 5.864479e-02 -2.572168e-02 6.952880e-01 1.759734e+00 1.490602e-01 -6.537801e-02 1.767246e+00
1481+ Total dipole moment: 16 2.749366e-01 -3.587292e-02 6.071217e-03 2.773335e-01 6.988193e-01 -9.117989e-02 1.543150e-02 7.049116e-01
1482+ Total dipole moment: 17 1.534415e-01 -1.386900e-03 4.433420e-03 1.535118e-01 3.900094e-01 -3.525149e-03 1.126863e-02 3.901881e-01
1483+ Total dipole moment: 18 3.349834e-01 -1.262394e-02 -3.841425e-03 3.352432e-01 8.514432e-01 -3.208687e-02 -9.763931e-03 8.521035e-01
1484+ Total dipole moment: 19 5.212624e-03 1.604518e-02 4.738513e-03 1.752349e-02 1.324917e-02 4.078279e-02 1.204410e-02 4.454028e-02
1485+ Total dipole moment: 20 3.502934e-01 -3.887843e-02 2.106355e-03 3.524506e-01 8.903572e-01 -9.881913e-02 5.353821e-03 8.958403e-01
1486+ Total dipole moment: 21 -1.307077e-02 -5.528771e-02 -4.606389e-03 5.699820e-02 -3.322258e-02 -1.405274e-01 -1.170828e-02 1.448750e-01
1487+ Total dipole moment: 22 4.015653e-02 -8.094064e-03 -2.437793e-02 4.766911e-02 1.020677e-01 -2.057306e-02 -6.196253e-02 1.211628e-01
1488+ Total dipole moment: 23 4.939948e-02 -5.247505e-02 -5.527971e-03 7.228069e-02 1.255610e-01 -1.333783e-01 -1.405070e-02 1.837192e-01
1489+ Total dipole moment: 24 9.506163e-02 -1.123285e-02 -2.378576e-02 9.863393e-02 2.416226e-01 -2.855106e-02 -6.045738e-02 2.507025e-01
1490+ Total dipole moment: 25 1.216650e-01 -3.278487e-02 -1.434246e-02 1.268185e-01 3.092418e-01 -8.333083e-02 -3.645490e-02 3.223406e-01
1491+ Total dipole moment: 26 -2.802189e-01 -3.766148e-02 -1.790932e-02 2.833051e-01 -7.122456e-01 -9.572596e-02 -4.552095e-02 7.200899e-01
1492+ Total dipole moment: 27 2.506580e-01 -3.966769e-02 -5.315063e-03 2.538331e-01 6.371093e-01 -1.008252e-01 -1.350955e-02 6.451795e-01
1493+ Total dipole moment: 28 -1.277550e-01 -5.583167e-02 -1.211765e-02 1.399477e-01 -3.247208e-01 -1.419100e-01 -3.079999e-02 3.557115e-01
1494+ Total dipole moment: 29 -1.872638e-01 -2.620662e-03 -9.708475e-04 1.872846e-01 -4.759772e-01 -6.661059e-03 -2.467649e-03 4.760302e-01
1495+ Total dipole moment: 30 1.379203e-01 2.730001e-02 -5.945943e-03 1.407219e-01 3.505585e-01 6.938971e-02 -1.511308e-02 3.576795e-01
1496+ Total dipole moment: 31 3.894441e-01 -6.402744e-03 -8.750467e-03 3.895950e-01 9.898684e-01 -1.627415e-02 -2.224147e-02 9.902520e-01
1497+ Total dipole moment: 32 2.033310e-01 -3.790404e-02 -7.174546e-03 2.069582e-01 5.168160e-01 -9.634247e-02 -1.823588e-02 5.260353e-01
1498+ Total dipole moment: 33 1.176939e-01 -4.541571e-02 8.465365e-04 1.261553e-01 2.991482e-01 -1.154352e-01 2.151682e-03 3.206549e-01
1499+ Total dipole moment: 34 1.777087e-01 -1.992717e-03 -1.734367e-02 1.785641e-01 4.516905e-01 -5.064982e-03 -4.408322e-02 4.538649e-01
1500+ Total dipole moment: 35 1.051949e-01 -1.504995e-02 -1.185563e-02 1.069253e-01 2.673787e-01 -3.825315e-02 -3.013400e-02 2.717770e-01
1501+ Total dipole moment: 36 1.377549e-01 -3.899549e-02 -1.339459e-02 1.437931e-01 3.501380e-01 -9.911668e-02 -3.404566e-02 3.654858e-01
1502+ Total dipole moment: 37 1.472842e-01 -3.518188e-02 -1.520155e-02 1.521890e-01 3.743591e-01 -8.942344e-02 -3.863849e-02 3.868258e-01
1503+ Total dipole moment: 38 -4.506131e-01 -1.434315e-01 -3.522325e-02 4.741998e-01 -1.145345e+00 -3.645667e-01 -8.952859e-02 1.205296e+00
1504+ Total dipole moment: 39 7.309180e-01 8.134714e-02 -3.018727e-02 7.360501e-01 1.857809e+00 2.067638e-01 -7.672840e-02 1.870853e+00
1505+ Total dipole moment: 40 4.798844e-01 -8.369447e-02 1.819444e-02 4.874678e-01 1.219745e+00 -2.127302e-01 4.624565e-02 1.239020e+00
1506+ Total dipole moment: 41 -1.745205e-01 3.212329e-02 1.218347e-02 1.778700e-01 -4.435869e-01 8.164927e-02 3.096730e-02 4.521006e-01
1507+ Total dipole moment: 42 2.555061e-01 -2.966153e-02 -9.083026e-03 2.573823e-01 6.494318e-01 -7.539209e-02 -2.308675e-02 6.542008e-01
1508+ Total dipole moment: 43 7.616837e-02 -7.352073e-02 -3.079123e-02 1.102498e-01 1.936007e-01 -1.868711e-01 -7.826351e-02 2.802271e-01
1509+ Total dipole moment: 44 1.094165e-01 -7.525446e-02 -3.272682e-02 1.367708e-01 2.781090e-01 -1.912778e-01 -8.318330e-02 3.476367e-01
1510+ Total dipole moment: 45 -2.918158e-01 -1.381223e-01 -5.092289e-02 3.268446e-01 -7.417220e-01 -3.510720e-01 -1.294331e-01 8.307563e-01
1511+ Total dipole moment: 46 4.477193e-01 6.260885e-03 -4.663136e-02 4.501847e-01 1.137989e+00 1.591358e-02 -1.185251e-01 1.144256e+00
1512+ Total dipole moment: 47 -1.070662e-01 -2.293265e-02 -4.336573e-03 1.095805e-01 -2.721352e-01 -5.828900e-02 -1.102247e-02 2.785259e-01
1513+ Total dipole moment: 48 3.161628e-01 -9.930811e-02 6.726621e-04 3.313932e-01 8.036058e-01 -2.524161e-01 1.709737e-03 8.423177e-01
1514+ Total dipole moment: 49 2.036607e-01 -6.418696e-02 -2.553597e-02 2.150575e-01 5.176540e-01 -1.631470e-01 -6.490598e-02 5.466218e-01
1515+
1516+ | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1517+ Electronic dipole moment: 0 1.573867e-01 -1.590048e-02 4.849520e-03 1.582621e-01 4.000371e-01 -4.041500e-02 1.232625e-02 4.022623e-01
1518+ Electronic dipole moment: 1 2.553304e-01 -7.736001e-03 1.659721e-02 2.559862e-01 6.489852e-01 -1.966296e-02 4.218592e-02 6.506521e-01
1519+ Electronic dipole moment: 2 1.699147e-01 -1.872181e-02 5.008791e-03 1.710163e-01 4.318801e-01 -4.758612e-02 1.273108e-02 4.346803e-01
1520+ Electronic dipole moment: 3 2.852144e-01 -8.193431e-03 1.474596e-02 2.857128e-01 7.249428e-01 -2.082563e-02 3.748051e-02 7.262097e-01
1521+ Electronic dipole moment: 4 2.033356e-01 -1.868470e-02 3.321393e-03 2.042193e-01 5.168278e-01 -4.749177e-02 8.442140e-03 5.190739e-01
1522+ Electronic dipole moment: 5 2.282400e-01 -3.153908e-02 -5.035720e-03 2.304638e-01 5.801284e-01 -8.016436e-02 -1.279953e-02 5.857808e-01
1523+ Electronic dipole moment: 6 2.489432e-01 -2.960724e-02 -5.313618e-03 2.507539e-01 6.327505e-01 -7.525410e-02 -1.350587e-02 6.373530e-01
1524+ Electronic dipole moment: 7 -1.278018e-01 -1.240665e-02 1.372933e-02 1.291345e-01 -3.248400e-01 -3.153456e-02 3.489648e-02 3.282273e-01
1525+ Electronic dipole moment: 8 5.508983e-01 -1.562202e-04 2.038198e-02 5.512752e-01 1.400244e+00 -3.970722e-04 5.180584e-02 1.401202e+00
1526+ Electronic dipole moment: 9 -7.009419e-02 -1.195444e-02 1.211774e-02 7.213144e-02 -1.781617e-01 -3.038516e-02 3.080024e-02 1.833399e-01
1527+ Electronic dipole moment: 10 1.433251e-02 9.984585e-03 1.380593e-02 2.226469e-02 3.642962e-02 2.537829e-02 3.509117e-02 5.659121e-02
1528+ Electronic dipole moment: 11 4.937154e-01 6.236504e-03 1.393946e-02 4.939515e-01 1.254900e+00 1.585161e-02 3.543057e-02 1.255500e+00
1529+ Electronic dipole moment: 12 4.710171e-01 -6.438514e-03 1.588840e-02 4.713290e-01 1.197206e+00 -1.636507e-02 4.038429e-02 1.197999e+00
1530+ Electronic dipole moment: 13 3.096933e-01 -4.067928e-02 1.690987e-02 3.128109e-01 7.871620e-01 -1.033964e-01 4.298062e-02 7.950862e-01
1531+ Electronic dipole moment: 14 -1.536041e-01 -1.033621e-01 -1.541797e-02 1.857839e-01 -3.904229e-01 -2.627203e-01 -3.918858e-02 4.722157e-01
1532+ Electronic dipole moment: 15 7.200216e-01 6.951583e-02 -1.178671e-02 7.234656e-01 1.830113e+00 1.766917e-01 -2.995883e-02 1.838866e+00
1533+ Electronic dipole moment: 16 3.026255e-01 -2.500188e-02 2.000619e-02 3.043149e-01 7.691975e-01 -6.354846e-02 5.085068e-02 7.734914e-01
1534+ Electronic dipole moment: 17 1.811304e-01 9.484139e-03 1.836840e-02 1.823062e-01 4.603876e-01 2.410628e-02 4.668782e-02 4.633763e-01
1535+ Electronic dipole moment: 18 3.626723e-01 -1.752903e-03 1.009355e-02 3.628170e-01 9.218213e-01 -4.455437e-03 2.565525e-02 9.221890e-01
1536+ Electronic dipole moment: 19 3.290151e-02 2.691622e-02 1.867349e-02 4.642942e-02 8.362731e-02 6.841422e-02 4.746328e-02 1.180118e-01
1537+ Electronic dipole moment: 20 3.779823e-01 -2.800739e-02 1.604133e-02 3.793578e-01 9.607354e-01 -7.118770e-02 4.077301e-02 9.642316e-01
1538+ Electronic dipole moment: 21 1.461812e-02 -4.441667e-02 9.328588e-03 4.768179e-02 3.715555e-02 -1.128959e-01 2.371091e-02 1.211950e-01
1539+ Electronic dipole moment: 22 6.784542e-02 2.776975e-03 -1.044295e-02 6.870056e-02 1.724459e-01 7.058367e-03 -2.654335e-02 1.746194e-01
1540+ Electronic dipole moment: 23 7.708836e-02 -4.160401e-02 8.407005e-03 8.800106e-02 1.959391e-01 -1.057469e-01 2.136848e-02 2.236764e-01
1541+ Electronic dipole moment: 24 1.227505e-01 -3.618081e-04 -9.850782e-03 1.231457e-01 3.120007e-01 -9.196246e-04 -2.503819e-02 3.130051e-01
1542+ Electronic dipole moment: 25 1.493539e-01 -2.191383e-02 -4.074818e-04 1.509536e-01 3.796199e-01 -5.569940e-02 -1.035716e-03 3.836858e-01
1543+ Electronic dipole moment: 26 -2.525300e-01 -2.679044e-02 -3.974340e-03 2.539782e-01 -6.418675e-01 -6.809453e-02 -1.010177e-02 6.455484e-01
1544+ Electronic dipole moment: 27 2.783469e-01 -2.879665e-02 8.619914e-03 2.799653e-01 7.074875e-01 -7.319379e-02 2.190964e-02 7.116009e-01
1545+ Electronic dipole moment: 28 -1.000661e-01 -4.496063e-02 1.817332e-03 1.097177e-01 -2.543427e-01 -1.142785e-01 4.619197e-03 2.788747e-01
1546+ Electronic dipole moment: 29 -1.595749e-01 8.250377e-03 1.296413e-02 1.603131e-01 -4.055990e-01 2.097037e-02 3.295154e-02 4.074753e-01
1547+ Electronic dipole moment: 30 1.656092e-01 3.817105e-02 7.989034e-03 1.701389e-01 4.209367e-01 9.702114e-02 2.030610e-02 4.324501e-01
1548+ Electronic dipole moment: 31 4.171330e-01 4.468295e-03 5.184510e-03 4.171891e-01 1.060247e+00 1.135728e-02 1.317771e-02 1.060389e+00
1549+ Electronic dipole moment: 32 2.310199e-01 -2.703300e-02 6.760431e-03 2.326944e-01 5.871941e-01 -6.871104e-02 1.718330e-02 5.914502e-01
1550+ Electronic dipole moment: 33 1.453828e-01 -3.454467e-02 1.478151e-02 1.501599e-01 3.695264e-01 -8.780381e-02 3.757087e-02 3.816684e-01
1551+ Electronic dipole moment: 34 2.053976e-01 8.878322e-03 -3.408693e-03 2.056176e-01 5.220687e-01 2.256645e-02 -8.664035e-03 5.226280e-01
1552+ Electronic dipole moment: 35 1.328837e-01 -4.178906e-03 2.079350e-03 1.329657e-01 3.377568e-01 -1.062172e-02 5.285182e-03 3.379651e-01
1553+ Electronic dipole moment: 36 1.654437e-01 -2.812445e-02 5.403875e-04 1.678181e-01 4.205161e-01 -7.148525e-02 1.373528e-03 4.265511e-01
1554+ Electronic dipole moment: 37 1.749731e-01 -2.431084e-02 -1.266570e-03 1.766584e-01 4.447372e-01 -6.179201e-02 -3.219301e-03 4.490210e-01
1555+ Electronic dipole moment: 38 -4.229243e-01 -1.325605e-01 -2.128827e-02 4.437233e-01 -1.074966e+00 -3.369352e-01 -5.410941e-02 1.127832e+00
1556+ Electronic dipole moment: 39 7.586068e-01 9.221818e-02 -1.625229e-02 7.643642e-01 1.928187e+00 2.343953e-01 -4.130921e-02 1.942820e+00
1557+ Electronic dipole moment: 40 5.075733e-01 -7.282343e-02 3.212941e-02 5.137764e-01 1.290123e+00 -1.850987e-01 8.166484e-02 1.305890e+00
1558+ Electronic dipole moment: 41 -1.468316e-01 4.299433e-02 2.611845e-02 1.552102e-01 -3.732088e-01 1.092807e-01 6.638649e-02 3.945051e-01
1559+ Electronic dipole moment: 42 2.831950e-01 -1.879049e-02 4.851951e-03 2.838591e-01 7.198099e-01 -4.776066e-02 1.233243e-02 7.214981e-01
1560+ Electronic dipole moment: 43 1.038573e-01 -6.264969e-02 -1.685625e-02 1.224559e-01 2.639789e-01 -1.592397e-01 -4.284432e-02 3.112519e-01
1561+ Electronic dipole moment: 44 1.371054e-01 -6.438343e-02 -1.879185e-02 1.526310e-01 3.484871e-01 -1.636464e-01 -4.776412e-02 3.879495e-01
1562+ Electronic dipole moment: 45 -2.641269e-01 -1.272513e-01 -3.698791e-02 2.955064e-01 -6.713438e-01 -3.234405e-01 -9.401391e-02 7.511025e-01
1563+ Electronic dipole moment: 46 4.754082e-01 1.713192e-02 -3.269638e-02 4.768391e-01 1.208367e+00 4.354502e-02 -8.310593e-02 1.212004e+00
1564+ Electronic dipole moment: 47 -7.937732e-02 -1.206161e-02 9.598404e-03 8.086019e-02 -2.017571e-01 -3.065757e-02 2.439671e-02 2.055261e-01
1565+ Electronic dipole moment: 48 3.438517e-01 -8.843707e-02 1.460764e-02 3.553428e-01 8.739840e-01 -2.247847e-01 3.712892e-02 9.031914e-01
1566+ Electronic dipole moment: 49 2.313496e-01 -5.331592e-02 -1.160099e-02 2.376969e-01 5.880321e-01 -1.355156e-01 -2.948679e-02 6.041653e-01
1567+
1568+ | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1569+ Transition dipole moment: 0 -> 1 1.807988e-02 2.241151e-02 6.054682e-01 6.061526e-01 4.595449e-02 5.696439e-02 1.538947e+00 1.540686e+00
1570+ Transition dipole moment: 0 -> 2 7.586609e-02 6.062701e-01 -1.938691e-02 6.113059e-01 1.928324e-01 1.540985e+00 -4.927662e-02 1.553785e+00
1571+ Transition dipole moment: 0 -> 3 -4.736337e-03 -9.621166e-03 1.960521e-03 1.090153e-02 -1.203857e-02 -2.445457e-02 4.983149e-03 2.770893e-02
1572+ Transition dipole moment: 0 -> 4 -1.435026e-03 3.726443e-02 -9.446885e-03 3.847000e-02 -3.647473e-03 9.471675e-02 -2.401159e-02 9.778100e-02
1573+ Transition dipole moment: 0 -> 5 7.536674e-01 -6.496039e-02 -6.747981e-03 7.564919e-01 1.915632e+00 -1.651129e-01 -1.715166e-02 1.922811e+00
1574+ Transition dipole moment: 0 -> 6 7.828396e-02 6.208027e-03 9.000725e-03 7.904385e-02 1.989780e-01 1.577923e-02 2.287756e-02 2.009095e-01
1575+ Transition dipole moment: 0 -> 7 -1.424945e-03 -1.813400e-02 3.275680e-02 3.746839e-02 -3.621851e-03 -4.609205e-02 8.325949e-02 9.523517e-02
1576+ Transition dipole moment: 0 -> 8 -1.319456e-03 -3.517089e-03 3.145726e-03 4.899640e-03 -3.353724e-03 -8.939551e-03 7.995640e-03 1.245365e-02
1577+ Transition dipole moment: 0 -> 9 5.895027e-02 1.604975e-01 8.592747e-03 1.711970e-01 1.498367e-01 4.079441e-01 2.184059e-02 4.351395e-01
1578+ Transition dipole moment: 0 -> 10 -3.688041e-02 -4.804681e-02 -1.184099e-01 1.330021e-01 -9.374067e-02 -1.221228e-01 -3.009680e-01 3.380577e-01
1579+ Transition dipole moment: 0 -> 11 1.220924e-01 5.979471e-01 -6.123970e-02 6.133495e-01 3.103279e-01 1.519830e+00 -1.556558e-01 1.558979e+00
1580+ Transition dipole moment: 0 -> 12 -1.170657e-02 -7.634917e-02 -7.372970e-01 7.413320e-01 -2.975515e-02 -1.940603e-01 -1.874022e+00 1.884278e+00
1581+ Transition dipole moment: 0 -> 13 -6.832962e-01 -5.308846e-02 -2.937766e-02 6.859848e-01 -1.736766e+00 -1.349374e-01 -7.467059e-02 1.743600e+00
1582+ Transition dipole moment: 0 -> 14 2.623099e-01 9.129273e-03 -5.043271e-02 2.672701e-01 6.667254e-01 2.320430e-02 -1.281872e-01 6.793329e-01
1583+ Transition dipole moment: 0 -> 15 3.255412e-02 1.753065e-02 1.942916e-02 4.176825e-02 8.274433e-02 4.455847e-02 4.938401e-02 1.061643e-01
1584+ Transition dipole moment: 0 -> 16 -7.739303e-02 3.935178e-02 -9.255320e-03 8.731497e-02 -1.967135e-01 1.000223e-01 -2.352468e-02 2.219326e-01
1585+ Transition dipole moment: 0 -> 17 1.912824e-01 -1.392038e-02 2.980077e-03 1.918114e-01 4.861915e-01 -3.538208e-02 7.574601e-03 4.875361e-01
1586+ Transition dipole moment: 0 -> 18 4.905405e-02 -4.426746e-02 -8.930572e-01 8.954982e-01 1.246830e-01 -1.125167e-01 -2.269925e+00 2.276130e+00
1587+ Transition dipole moment: 0 -> 19 1.366016e-01 1.230463e-02 -4.772192e-02 1.452198e-01 3.472067e-01 3.127526e-02 -1.212970e-01 3.691119e-01
1588+ Transition dipole moment: 0 -> 20 1.819239e-01 -9.654306e-01 6.607649e-02 9.846414e-01 4.624046e-01 -2.453880e+00 1.679497e-01 2.502709e+00
1589+ Transition dipole moment: 0 -> 21 -1.230938e-02 8.630957e-03 5.959078e-03 1.617173e-02 -3.128733e-02 2.193771e-02 1.514647e-02 4.110445e-02
1590+ Transition dipole moment: 0 -> 22 -3.617430e-02 2.793507e-03 7.610546e-03 3.707161e-02 -9.194592e-02 7.100387e-03 1.934408e-02 9.422665e-02
1591+ Transition dipole moment: 0 -> 23 5.405574e-03 -5.598929e-02 8.648097e-01 8.666371e-01 1.373960e-02 -1.423106e-01 2.198128e+00 2.202772e+00
1592+ Transition dipole moment: 0 -> 24 4.182830e-02 8.171691e-01 8.969567e-02 8.231405e-01 1.063170e-01 2.077037e+00 2.279837e-01 2.092215e+00
1593+ Transition dipole moment: 0 -> 25 8.017907e-01 2.084995e-01 3.317094e-03 8.284633e-01 2.037949e+00 5.299530e-01 8.431213e-03 2.105744e+00
1594+ Transition dipole moment: 0 -> 26 -2.019067e-02 6.980159e-02 -1.340145e-01 1.524461e-01 -5.131958e-02 1.774180e-01 -3.406310e-01 3.874794e-01
1595+ Transition dipole moment: 0 -> 27 2.279072e-02 -8.483774e-02 1.301667e-01 1.570357e-01 5.792824e-02 -2.156361e-01 3.308507e-01 3.991451e-01
1596+ Transition dipole moment: 0 -> 28 -8.849230e-02 2.746977e-01 3.443906e-01 4.493268e-01 -2.249250e-01 6.982120e-01 8.753538e-01 1.142075e+00
1597+ Transition dipole moment: 0 -> 29 7.036640e-03 -2.500943e-02 7.187704e-01 7.192398e-01 1.788536e-02 -6.356765e-02 1.826933e+00 1.828126e+00
1598+ Transition dipole moment: 0 -> 30 1.762208e-01 -7.959420e-01 8.816199e-02 8.199695e-01 4.479086e-01 -2.023083e+00 2.240855e-01 2.084155e+00
1599+ Transition dipole moment: 0 -> 31 -8.466823e-03 -4.646499e-02 -2.407032e-01 2.452931e-01 -2.152052e-02 -1.181023e-01 -6.118066e-01 6.234730e-01
1600+ Transition dipole moment: 0 -> 32 7.482020e-02 -1.892500e-02 -1.177088e-02 7.806902e-02 1.901740e-01 -4.810255e-02 -2.991860e-02 1.984317e-01
1601+ Transition dipole moment: 0 -> 33 -2.844564e-03 2.629951e-03 1.844809e-03 4.290864e-03 -7.230163e-03 6.684671e-03 4.689038e-03 1.090629e-02
1602+ Transition dipole moment: 0 -> 34 1.423779e-03 2.000630e-03 2.057427e-03 3.203541e-03 3.618886e-03 5.085094e-03 5.229460e-03 8.142590e-03
1603+ Transition dipole moment: 0 -> 35 1.003520e+00 -1.810755e-02 -4.558601e-03 1.003694e+00 2.550694e+00 -4.602482e-02 -1.158681e-02 2.551136e+00
1604+ Transition dipole moment: 0 -> 36 -8.698686e-03 -5.842120e-03 -3.468111e-03 1.103745e-02 -2.210986e-02 -1.484919e-02 -8.815062e-03 2.805441e-02
1605+ Transition dipole moment: 0 -> 37 1.652098e-01 3.106107e-02 7.190632e-03 1.682581e-01 4.199216e-01 7.894937e-02 1.827677e-02 4.276695e-01
1606+ Transition dipole moment: 0 -> 38 -1.326825e-02 2.134745e-02 2.249724e-01 2.263721e-01 -3.372455e-02 5.425983e-02 5.718229e-01 5.753807e-01
1607+ Transition dipole moment: 0 -> 39 6.916174e-03 1.491687e-02 -2.153077e-01 2.159346e-01 1.757916e-02 3.791490e-02 -5.472577e-01 5.488511e-01
1608+ Transition dipole moment: 0 -> 40 1.062296e-02 -5.062789e-02 -2.848802e-02 5.905589e-02 2.700087e-02 -1.286833e-01 -7.240933e-02 1.501051e-01
1609+ Transition dipole moment: 0 -> 41 -3.791201e-02 3.331428e-01 -1.406849e-02 3.355881e-01 -9.636272e-02 8.467648e-01 -3.575855e-02 8.529801e-01
1610+ Transition dipole moment: 0 -> 42 6.195806e-02 5.639131e-03 3.515953e-03 6.231343e-02 1.574817e-01 1.433324e-02 8.936664e-03 1.583850e-01
1611+ Transition dipole moment: 0 -> 43 7.477075e-01 5.013824e-03 3.704901e-03 7.477335e-01 1.900483e+00 1.274387e-02 9.416920e-03 1.900549e+00
1612+ Transition dipole moment: 0 -> 44 6.046441e-02 3.753193e-03 1.108175e-03 6.059091e-02 1.536852e-01 9.539668e-03 2.816700e-03 1.540068e-01
1613+ Transition dipole moment: 0 -> 45 8.832544e-03 -2.337358e-03 -1.627187e-02 1.866148e-02 2.245009e-02 -5.940973e-03 -4.135898e-02 4.743276e-02
1614+ Transition dipole moment: 0 -> 46 7.413020e-03 -1.556670e-03 -6.259016e-02 6.304684e-02 1.884202e-02 -3.956661e-03 -1.590883e-01 1.602491e-01
1615+ Transition dipole moment: 0 -> 47 3.882400e-03 7.831657e-03 1.962836e-02 2.148675e-02 9.868078e-03 1.990609e-02 4.989033e-02 5.461389e-02
1616+ Transition dipole moment: 0 -> 48 1.904274e-02 -6.260543e-02 8.588625e-04 6.544313e-02 4.840182e-02 -1.591272e-01 2.183011e-03 1.663399e-01
1617+ Transition dipole moment: 0 -> 49 9.879218e-02 1.013667e-02 3.099576e-03 9.935922e-02 2.511047e-01 2.576486e-02 7.878339e-03 2.525460e-01
1618+
1619+
1620+ Elapsed time(omp) for the CIS = 0.023581[s].
1621+********** DONE: ZINDO/S-CIS **********
1622+
1623+
1624+ Energies:
1625+ | kind | [a.u.] | [eV] |
1626+ Core kinetic: 4.912426e-02 1.336750e+00
1627+ Core repulsion: 2.661253e+01 7.241697e+02
1628+ Electronic
1629+ (inc. core rep.): -4.962114e+00 -1.350271e+02
1630+ Total: -4.912990e+00 -1.336903e+02
1631+ Error: 2.472993e-05 6.729411e-04
1632+
1633+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1634+ Atom coordinates: 0 C -1.558525e-03 3.785393e-02 -1.021888e-05 -8.247361e-04 2.003143e-02 -5.407600e-06
1635+ Atom coordinates: 1 C 2.824432e+00 -2.846395e-02 3.763230e-03 1.494625e+00 -1.506247e-02 1.991416e-03
1636+ Atom coordinates: 2 H -6.674859e-01 1.978546e+00 1.855722e-03 -3.532183e-01 1.047001e+00 9.820059e-04
1637+ Atom coordinates: 3 H -7.012075e-01 -9.889352e-01 -1.746840e+00 -3.710630e-01 -5.233219e-01 -9.243879e-01
1638+ Atom coordinates: 4 H -7.050673e-01 -9.897720e-01 1.712247e+00 -3.731056e-01 -5.237648e-01 9.060822e-01
1639+ Atom coordinates: 5 H 3.505436e+00 9.882706e-01 -1.710721e+00 1.854997e+00 5.229703e-01 -9.052747e-01
1640+ Atom coordinates: 6 H 3.463854e+00 9.958689e-01 1.728439e+00 1.832992e+00 5.269911e-01 9.146506e-01
1641+ Atom coordinates: 7 H 3.520930e+00 -1.976287e+00 2.737818e-05 1.863196e+00 -1.045806e+00 1.448791e-05
1642+
1643+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1644+ Center of Mass: 1.409688e+00 4.008523e-03 9.965621e-04 7.459748e-01 2.121219e-03 5.273579e-04
1645+
1646+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1647+ Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
1648+
1649+ | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
1650+ Atom momenta: 0 C -9.906610e-02 3.809604e-03 -6.383149e-04 -8.254553e+00 3.174303e-01 -5.318675e-02
1651+ Atom momenta: 1 C 9.908371e-02 -7.510486e-03 -1.030132e-03 8.256020e+00 -6.258013e-01 -8.583441e-02
1652+ Atom momenta: 2 H -3.232982e-02 5.922868e-02 -1.817894e-04 -2.693840e+00 4.935152e+00 -1.514736e-02
1653+ Atom momenta: 3 H -2.977521e-02 -2.834103e-02 -4.405927e-02 -2.480980e+00 -2.361479e+00 -3.671181e+00
1654+ Atom momenta: 4 H -3.120451e-02 -2.977247e-02 4.499916e-02 -2.600075e+00 -2.480752e+00 3.749496e+00
1655+ Atom momenta: 5 H 3.111822e-02 2.982549e-02 -4.592408e-02 2.592885e+00 2.485170e+00 -3.826564e+00
1656+ Atom momenta: 6 H 3.006715e-02 3.003375e-02 4.668773e-02 2.505306e+00 2.502523e+00 3.890194e+00
1657+ Atom momenta: 7 H 3.210655e-02 -5.727355e-02 1.466992e-04 2.675236e+00 -4.772244e+00 1.222352e-02
1658+
1659+ Time in [fs]: 0.200000
1660+ ========== DONE: MD step 4
1661+
1662+ ========== START: MD step 5
1663+********** START: ZINDO/S-SCF **********
1664+ | RMS density | DIIS error | DIIS on/off | damping on/off |
1665+ SCF iter 0 2.675486e-04 0.000000e+00
1666+ SCF iter 1 5.485627e-05 1.386862e-03
1667+ SCF iter 2 1.240378e-05 3.106843e-04
1668+ SCF iter 3 2.737951e-06 6.266642e-05
1669+ SCF iter 4 6.300142e-07 1.428737e-05
1670+
1671+
1672+
1673+ ZINDO/S-SCF met convergence criterion(^^b
1674+
1675+
1676+ | i-th | occ/unocc | e[a.u.] | e[eV] |
1677+ Energy of MO: 0 occ -1.382834e+00 -3.762912e+01
1678+ Energy of MO: 1 occ -9.483738e-01 -2.580677e+01
1679+ Energy of MO: 2 occ -6.885512e-01 -1.873658e+01
1680+ Energy of MO: 3 occ -6.814889e-01 -1.854440e+01
1681+ Energy of MO: 4 occ -5.646326e-01 -1.536456e+01
1682+ Energy of MO: 5 occ -4.968232e-01 -1.351936e+01
1683+ Energy of MO: 6 occ -4.883630e-01 -1.328914e+01
1684+ Energy of MO: 7 unocc 1.371690e-01 3.732589e+00
1685+ Energy of MO: 8 unocc 1.618090e-01 4.403083e+00
1686+ Energy of MO: 9 unocc 2.484445e-01 6.760572e+00
1687+ Energy of MO: 10 unocc 2.535387e-01 6.899194e+00
1688+ Energy of MO: 11 unocc 2.586363e-01 7.037909e+00
1689+ Energy of MO: 12 unocc 2.609540e-01 7.100976e+00
1690+ Energy of MO: 13 unocc 3.405706e-01 9.267471e+00
1691+
1692+ | [a.u.] | [eV] |
1693+ Electronic energy(SCF): -5.414361e+00 -1.473334e+02
1694+ Note that this electronic energy includes core-repulsions.
1695+
1696+ | [a.u.] | [eV] |
1697+ Core repulsion energy: 2.655647e+01 7.226442e+02
1698+
1699+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1700+ Total Dipole moment(SCF): 1.296555e-01 -2.669343e-02 -9.035257e-03 1.326828e-01 3.295515e-01 -6.784794e-02 -2.296534e-02 3.372461e-01
1701+
1702+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1703+ Electronic Dipole moment(SCF): 1.573457e-01 -1.608115e-02 4.783064e-03 1.582376e-01 3.999329e-01 -4.087421e-02 1.215734e-02 4.022000e-01
1704+
1705+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1706+ Core Dipole moment: -2.769017e-02 -1.061228e-02 -1.381832e-02 3.271562e-02 -7.038140e-02 -2.697373e-02 -3.512268e-02 8.315483e-02
1707+
1708+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
1709+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.004918e-02
1710+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.109657e-02
1711+ Mulliken charge(SCF): 0 2 H 1.000000e+00 2.273621e-02
1712+ Mulliken charge(SCF): 0 3 H 1.000000e+00 1.168565e-02
1713+ Mulliken charge(SCF): 0 4 H 1.000000e+00 1.432381e-02
1714+ Mulliken charge(SCF): 0 5 H 1.000000e+00 1.522947e-02
1715+ Mulliken charge(SCF): 0 6 H 1.000000e+00 1.541167e-02
1716+ Mulliken charge(SCF): 0 7 H 1.000000e+00 2.175894e-02
1717+
1718+ Elapsed time(omp) for the SCF = 0.008694[s].
1719+********** DONE: ZINDO/S-SCF **********
1720+
1721+
1722+********** START: ZINDO/S-CIS **********
1723+----------- START: Calculation of the CIS matrix -----------
1724+ Elapsed time(omp) for the calc. of the CIS matrix = 0.011938[s].
1725+----------- DONE: Calculation of the CIS matrix -----------
1726+
1727+ ====== START: Direct-CIS =====
1728+
1729+ ====== DONE: Direct-CIS =====
1730+
1731+
1732+ | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
1733+ Excitation energies: 1 4.250647e-01 1.156669e+01 9.850148e-01 (6 -> 7)
1734+ Excitation energies: 2 4.330299e-01 1.178344e+01 9.847772e-01 (5 -> 7)
1735+ Excitation energies: 3 4.473106e-01 1.217204e+01 9.815356e-01 (6 -> 8)
1736+ Excitation energies: 4 4.540691e-01 1.235595e+01 9.780867e-01 (5 -> 8)
1737+ Excitation energies: 5 4.963950e-01 1.350770e+01 9.919820e-01 (4 -> 7)
1738+ Excitation energies: 6 5.067381e-01 1.378916e+01 9.546059e-01 (4 -> 8)
1739+ Excitation energies: 7 5.140049e-01 1.398690e+01 6.826512e-01 (6 -> 12)
1740+ Excitation energies: 8 5.177477e-01 1.408875e+01 -7.013659e-01 (6 -> 11)
1741+ Excitation energies: 9 5.323458e-01 1.448598e+01 -6.301567e-01 (6 -> 9)
1742+ Excitation energies: 10 5.346827e-01 1.454957e+01 6.656639e-01 (6 -> 12)
1743+ Excitation energies: 11 5.368802e-01 1.460937e+01 6.264510e-01 (6 -> 10)
1744+ Excitation energies: 12 5.438300e-01 1.479849e+01 6.384327e-01 (6 -> 11)
1745+ Excitation energies: 13 5.703423e-01 1.551993e+01 6.783310e-01 (5 -> 11)
1746+ Excitation energies: 14 5.727865e-01 1.558644e+01 8.771400e-01 (4 -> 9)
1747+ Excitation energies: 15 5.767395e-01 1.569401e+01 8.844369e-01 (4 -> 10)
1748+ Excitation energies: 16 5.827954e-01 1.585880e+01 -6.842935e-01 (4 -> 11)
1749+ Excitation energies: 17 5.832581e-01 1.587139e+01 7.103478e-01 (4 -> 12)
1750+ Excitation energies: 18 5.992498e-01 1.630655e+01 7.935927e-01 (6 -> 13)
1751+ Excitation energies: 19 6.032571e-01 1.641559e+01 6.519427e-01 (5 -> 12)
1752+ Excitation energies: 20 6.127487e-01 1.667387e+01 7.732106e-01 (5 -> 13)
1753+ Excitation energies: 21 6.156582e-01 1.675305e+01 9.851752e-01 (3 -> 7)
1754+ Excitation energies: 22 6.226554e-01 1.694345e+01 9.836885e-01 (2 -> 7)
1755+ Excitation energies: 23 6.490809e-01 1.766253e+01 9.451999e-01 (3 -> 8)
1756+ Excitation energies: 24 6.552197e-01 1.782958e+01 9.430867e-01 (2 -> 8)
1757+ Excitation energies: 25 7.036136e-01 1.914645e+01 6.873401e-01 (4 -> 13)
1758+ Excitation energies: 26 7.197492e-01 1.958553e+01 -6.599491e-01 (2 -> 9)
1759+ Excitation energies: 27 7.233971e-01 1.968480e+01 -6.971739e-01 (3 -> 11)
1760+ Excitation energies: 28 7.324467e-01 1.993105e+01 6.076907e-01 (3 -> 9)
1761+ Excitation energies: 29 7.333408e-01 1.995538e+01 7.537847e-01 (3 -> 12)
1762+ Excitation energies: 30 7.344333e-01 1.998511e+01 6.476901e-01 (2 -> 12)
1763+ Excitation energies: 31 7.355672e-01 2.001596e+01 6.638419e-01 (3 -> 11)
1764+ Excitation energies: 32 7.802559e-01 2.123201e+01 6.518153e-01 (2 -> 11)
1765+ Excitation energies: 33 7.832733e-01 2.131412e+01 9.863225e-01 (3 -> 13)
1766+ Excitation energies: 34 7.919658e-01 2.155066e+01 9.518264e-01 (2 -> 13)
1767+ Excitation energies: 35 8.207833e-01 2.233483e+01 5.805965e-01 (4 -> 13)
1768+ Excitation energies: 36 9.026366e-01 2.456219e+01 9.091001e-01 (1 -> 7)
1769+ Excitation energies: 37 9.558846e-01 2.601115e+01 8.836987e-01 (1 -> 8)
1770+ Excitation energies: 38 9.967996e-01 2.712451e+01 9.951272e-01 (1 -> 9)
1771+ Excitation energies: 39 1.001884e+00 2.726286e+01 9.948020e-01 (1 -> 10)
1772+ Excitation energies: 40 1.007437e+00 2.741397e+01 9.906498e-01 (1 -> 11)
1773+ Excitation energies: 41 1.010008e+00 2.748395e+01 9.899830e-01 (1 -> 12)
1774+ Excitation energies: 42 1.082549e+00 2.945790e+01 9.739056e-01 (1 -> 13)
1775+ Excitation energies: 43 1.342547e+00 3.653286e+01 9.737131e-01 (0 -> 7)
1776+ Excitation energies: 44 1.348208e+00 3.668691e+01 9.927295e-01 (0 -> 8)
1777+ Excitation energies: 45 1.426916e+00 3.882868e+01 8.965888e-01 (0 -> 9)
1778+ Excitation energies: 46 1.434287e+00 3.902924e+01 8.882785e-01 (0 -> 10)
1779+ Excitation energies: 47 1.437392e+00 3.911373e+01 9.024894e-01 (0 -> 12)
1780+ Excitation energies: 48 1.441398e+00 3.922274e+01 9.126902e-01 (0 -> 11)
1781+ Excitation energies: 49 1.543896e+00 4.201187e+01 9.837226e-01 (0 -> 13)
1782+
1783+ | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1784+ Total dipole moment: 0 1.296555e-01 -2.669343e-02 -9.035257e-03 1.326828e-01 3.295515e-01 -6.784794e-02 -2.296534e-02 3.372461e-01
1785+ Total dipole moment: 1 2.271584e-01 -1.848968e-02 2.700061e-03 2.279256e-01 5.773791e-01 -4.699609e-02 6.862872e-03 5.793293e-01
1786+ Total dipole moment: 2 1.417090e-01 -2.965175e-02 -8.844336e-03 1.450479e-01 3.601884e-01 -7.536724e-02 -2.248006e-02 3.686750e-01
1787+ Total dipole moment: 3 2.579075e-01 -1.890942e-02 8.428452e-04 2.586011e-01 6.555355e-01 -4.806296e-02 2.142299e-03 6.572986e-01
1788+ Total dipole moment: 4 1.760561e-01 -2.952569e-02 -1.053966e-02 1.788256e-01 4.474900e-01 -7.504682e-02 -2.678916e-02 4.545294e-01
1789+ Total dipole moment: 5 2.003059e-01 -4.237116e-02 -1.893238e-02 2.056118e-01 5.091269e-01 -1.076968e-01 -4.812133e-02 5.226131e-01
1790+ Total dipole moment: 6 2.224858e-01 -4.027813e-02 -1.922197e-02 2.269179e-01 5.655026e-01 -1.023768e-01 -4.885738e-02 5.767679e-01
1791+ Total dipole moment: 7 -1.414402e-01 -2.542136e-02 -2.947613e-04 1.437069e-01 -3.595053e-01 -6.461466e-02 -7.492088e-04 3.652666e-01
1792+ Total dipole moment: 8 5.082863e-01 -8.209752e-03 6.860894e-03 5.083989e-01 1.291935e+00 -2.086711e-02 1.743866e-02 1.292221e+00
1793+ Total dipole moment: 9 -8.336385e-02 -2.344020e-02 -2.005834e-03 8.661984e-02 -2.118898e-01 -5.957906e-02 -5.098324e-03 2.201657e-01
1794+ Total dipole moment: 10 4.367665e-03 -1.374832e-03 -4.081085e-04 4.597087e-03 1.110150e-02 -3.494474e-03 -1.037309e-03 1.168463e-02
1795+ Total dipole moment: 11 4.500944e-01 -4.085653e-03 8.772689e-05 4.501130e-01 1.144026e+00 -1.038470e-02 2.229796e-04 1.144073e+00
1796+ Total dipole moment: 12 4.262833e-01 -1.713231e-02 2.098214e-03 4.266326e-01 1.083504e+00 -4.354599e-02 5.333130e-03 1.084392e+00
1797+ Total dipole moment: 13 2.847585e-01 -5.032732e-02 4.170029e-03 2.892017e-01 7.237841e-01 -1.279193e-01 1.059916e-02 7.350776e-01
1798+ Total dipole moment: 14 -1.939371e-01 -1.159121e-01 -2.996185e-02 2.279143e-01 -4.929392e-01 -2.946191e-01 -7.615543e-02 5.793005e-01
1799+ Total dipole moment: 15 6.958226e-01 6.016145e-02 -2.638377e-02 6.989167e-01 1.768605e+00 1.529152e-01 -6.706088e-02 1.776469e+00
1800+ Total dipole moment: 16 2.904763e-01 -3.809458e-02 6.552217e-03 2.930368e-01 7.383172e-01 -9.682678e-02 1.665408e-02 7.448255e-01
1801+ Total dipole moment: 17 1.424529e-01 1.042087e-03 4.359011e-03 1.425233e-01 3.620791e-01 2.648723e-03 1.107950e-02 3.622583e-01
1802+ Total dipole moment: 18 3.267697e-01 -1.387051e-02 -3.777196e-03 3.270857e-01 8.305658e-01 -3.525533e-02 -9.600677e-03 8.313692e-01
1803+ Total dipole moment: 19 1.833394e-02 1.512856e-02 4.434058e-03 2.417990e-02 4.660024e-02 3.845296e-02 1.127025e-02 6.145918e-02
1804+ Total dipole moment: 20 3.451427e-01 -3.786597e-02 2.388114e-03 3.472219e-01 8.772654e-01 -9.624572e-02 6.069982e-03 8.825501e-01
1805+ Total dipole moment: 21 -1.309988e-02 -5.525095e-02 -4.584883e-03 5.696750e-02 -3.329659e-02 -1.404339e-01 -1.165361e-02 1.447970e-01
1806+ Total dipole moment: 22 4.018151e-02 -8.098549e-03 -2.434795e-02 4.767560e-02 1.021312e-01 -2.058446e-02 -6.188633e-02 1.211793e-01
1807+ Total dipole moment: 23 5.002605e-02 -5.241209e-02 -5.473645e-03 7.266081e-02 1.271536e-01 -1.332183e-01 -1.391262e-02 1.846854e-01
1808+ Total dipole moment: 24 9.546333e-02 -1.125785e-02 -2.370918e-02 9.900561e-02 2.426436e-01 -2.861459e-02 -6.026274e-02 2.516472e-01
1809+ Total dipole moment: 25 1.287092e-01 -3.172162e-02 -1.450416e-02 1.333518e-01 3.271463e-01 -8.062834e-02 -3.686591e-02 3.389465e-01
1810+ Total dipole moment: 26 -2.676215e-01 -3.765281e-02 -1.797900e-02 2.708546e-01 -6.802261e-01 -9.570393e-02 -4.569806e-02 6.884439e-01
1811+ Total dipole moment: 27 2.330904e-01 -3.841759e-02 -4.753148e-03 2.362830e-01 5.924568e-01 -9.764781e-02 -1.208130e-02 6.005715e-01
1812+ Total dipole moment: 28 -1.027481e-01 -5.878513e-02 -1.179761e-02 1.189624e-01 -2.611598e-01 -1.494169e-01 -2.998654e-02 3.023723e-01
1813+ Total dipole moment: 29 -1.813418e-01 -5.926066e-03 -1.364928e-03 1.814437e-01 -4.609249e-01 -1.506256e-02 -3.469301e-03 4.611840e-01
1814+ Total dipole moment: 30 1.164943e-01 2.823457e-02 -6.095560e-03 1.200220e-01 2.960991e-01 7.176513e-02 -1.549337e-02 3.050655e-01
1815+ Total dipole moment: 31 3.816331e-01 -3.117206e-03 -9.005612e-03 3.817521e-01 9.700148e-01 -7.923149e-03 -2.288999e-02 9.703171e-01
1816+ Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882260e-01 -9.777228e-02 -1.714688e-02 4.982148e-01
1817+ Total dipole moment: 33 1.172546e-01 -4.554781e-02 8.983112e-04 1.257937e-01 2.980316e-01 -1.157710e-01 2.283280e-03 3.197358e-01
1818+ Total dipole moment: 34 1.769175e-01 -1.569319e-03 -1.745718e-02 1.777836e-01 4.496794e-01 -3.988812e-03 -4.437173e-02 4.518809e-01
1819+ Total dipole moment: 35 1.134022e-01 -1.511764e-02 -1.199453e-02 1.150325e-01 2.882397e-01 -3.842522e-02 -3.048707e-02 2.923835e-01
1820+ Total dipole moment: 36 1.361537e-01 -3.889753e-02 -1.325458e-02 1.422200e-01 3.460682e-01 -9.886768e-02 -3.368979e-02 3.614872e-01
1821+ Total dipole moment: 37 1.486258e-01 -3.489399e-02 -1.512987e-02 1.534149e-01 3.777692e-01 -8.869169e-02 -3.845629e-02 3.899419e-01
1822+ Total dipole moment: 38 -4.522383e-01 -1.445474e-01 -3.521509e-02 4.760814e-01 -1.149475e+00 -3.674030e-01 -8.950784e-02 1.210078e+00
1823+ Total dipole moment: 39 7.320815e-01 8.281229e-02 -3.063962e-02 7.373873e-01 1.860766e+00 2.104879e-01 -7.787816e-02 1.874252e+00
1824+ Total dipole moment: 40 4.599327e-01 -7.914452e-02 1.932851e-02 4.670926e-01 1.169033e+00 -2.011653e-01 4.912818e-02 1.187231e+00
1825+ Total dipole moment: 41 -1.550706e-01 2.798741e-02 1.185494e-02 1.580213e-01 -3.941502e-01 7.113693e-02 3.013227e-02 4.016501e-01
1826+ Total dipole moment: 42 2.551398e-01 -2.953427e-02 -9.006860e-03 2.570013e-01 6.485007e-01 -7.506864e-02 -2.289316e-02 6.532324e-01
1827+ Total dipole moment: 43 7.640952e-02 -7.320531e-02 -3.061982e-02 1.101590e-01 1.942137e-01 -1.860694e-01 -7.782784e-02 2.799963e-01
1828+ Total dipole moment: 44 1.097159e-01 -7.496803e-02 -3.255293e-02 1.368118e-01 2.788700e-01 -1.905498e-01 -8.274131e-02 3.477410e-01
1829+ Total dipole moment: 45 -2.793556e-01 -1.361027e-01 -5.086419e-02 3.148819e-01 -7.100512e-01 -3.459386e-01 -1.292839e-01 8.003502e-01
1830+ Total dipole moment: 46 4.387081e-01 4.840925e-03 -4.716630e-02 4.412628e-01 1.115085e+00 1.230441e-02 -1.198848e-01 1.121578e+00
1831+ Total dipole moment: 47 -1.052238e-01 -2.404008e-02 -4.255750e-03 1.080189e-01 -2.674524e-01 -6.110379e-02 -1.081704e-02 2.745568e-01
1832+ Total dipole moment: 48 3.117621e-01 -9.749449e-02 1.726886e-03 3.266554e-01 7.924203e-01 -2.478063e-01 4.389307e-03 8.302754e-01
1833+ Total dipole moment: 49 2.039538e-01 -6.390936e-02 -2.538787e-02 2.152349e-01 5.183988e-01 -1.624414e-01 -6.452953e-02 5.470728e-01
1834+
1835+ | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1836+ Electronic dipole moment: 0 1.573457e-01 -1.608115e-02 4.783064e-03 1.582376e-01 3.999329e-01 -4.087421e-02 1.215734e-02 4.022000e-01
1837+ Electronic dipole moment: 1 2.548486e-01 -7.877400e-03 1.651838e-02 2.555048e-01 6.477605e-01 -2.002236e-02 4.198555e-02 6.494285e-01
1838+ Electronic dipole moment: 2 1.693992e-01 -1.903946e-02 4.973986e-03 1.705383e-01 4.305698e-01 -4.839350e-02 1.264261e-02 4.334652e-01
1839+ Electronic dipole moment: 3 2.855976e-01 -8.297140e-03 1.466117e-02 2.860940e-01 7.259169e-01 -2.108923e-02 3.726498e-02 7.271787e-01
1840+ Electronic dipole moment: 4 2.037462e-01 -1.891341e-02 3.278657e-03 2.046485e-01 5.178714e-01 -4.807309e-02 8.333517e-03 5.201646e-01
1841+ Electronic dipole moment: 5 2.279961e-01 -3.175888e-02 -5.114063e-03 2.302542e-01 5.795083e-01 -8.072303e-02 -1.299865e-02 5.852478e-01
1842+ Electronic dipole moment: 6 2.501759e-01 -2.966585e-02 -5.403646e-03 2.519866e-01 6.358840e-01 -7.540307e-02 -1.373470e-02 6.404863e-01
1843+ Electronic dipole moment: 7 -1.137501e-01 -1.480908e-02 1.352356e-02 1.155044e-01 -2.891239e-01 -3.764093e-02 3.437347e-02 2.935831e-01
1844+ Electronic dipole moment: 8 5.359765e-01 2.402529e-03 2.067922e-02 5.363806e-01 1.362317e+00 6.106620e-03 5.256133e-02 1.363344e+00
1845+ Electronic dipole moment: 9 -5.567368e-02 -1.282792e-02 1.181249e-02 5.834080e-02 -1.415084e-01 -3.260533e-02 3.002435e-02 1.482876e-01
1846+ Electronic dipole moment: 10 3.205783e-02 9.237449e-03 1.341021e-02 3.595649e-02 8.148290e-02 2.347926e-02 3.408537e-02 9.139229e-02
1847+ Electronic dipole moment: 11 4.777846e-01 6.526628e-03 1.390605e-02 4.780315e-01 1.214408e+00 1.658904e-02 3.534566e-02 1.215035e+00
1848+ Electronic dipole moment: 12 4.539735e-01 -6.520028e-03 1.591654e-02 4.542992e-01 1.153886e+00 -1.657226e-02 4.045581e-02 1.154714e+00
1849+ Electronic dipole moment: 13 3.124487e-01 -3.971504e-02 1.798835e-02 3.154759e-01 7.941655e-01 -1.009456e-01 4.572184e-02 8.018599e-01
1850+ Electronic dipole moment: 14 -1.662470e-01 -1.052998e-01 -1.614352e-02 1.974505e-01 -4.225578e-01 -2.676454e-01 -4.103275e-02 5.018693e-01
1851+ Electronic dipole moment: 15 7.235127e-01 7.077373e-02 -1.256545e-02 7.270746e-01 1.838986e+00 1.798889e-01 -3.193820e-02 1.848040e+00
1852+ Electronic dipole moment: 16 3.181664e-01 -2.748230e-02 2.037054e-02 3.200002e-01 8.086986e-01 -6.985305e-02 5.177676e-02 8.133595e-01
1853+ Electronic dipole moment: 17 1.701430e-01 1.165437e-02 1.817733e-02 1.715077e-01 4.324605e-01 2.962246e-02 4.620218e-02 4.359292e-01
1854+ Electronic dipole moment: 18 3.544598e-01 -3.258229e-03 1.004113e-02 3.546170e-01 9.009472e-01 -8.281593e-03 2.552200e-02 9.013467e-01
1855+ Electronic dipole moment: 19 4.602411e-02 2.574084e-02 1.825238e-02 5.580285e-02 1.169816e-01 6.542670e-02 4.639293e-02 1.418367e-01
1856+ Electronic dipole moment: 20 3.728329e-01 -2.725369e-02 1.620644e-02 3.741788e-01 9.476468e-01 -6.927199e-02 4.119266e-02 9.510678e-01
1857+ Electronic dipole moment: 21 1.459028e-02 -4.463867e-02 9.233439e-03 4.786171e-02 3.708481e-02 -1.134602e-01 2.346906e-02 1.216524e-01
1858+ Electronic dipole moment: 22 6.787168e-02 2.513732e-03 -1.052963e-02 6.872959e-02 1.725126e-01 6.389271e-03 -2.676365e-02 1.746932e-01
1859+ Electronic dipole moment: 23 7.771622e-02 -4.179981e-02 8.344676e-03 8.863785e-02 1.975350e-01 -1.062445e-01 2.121006e-02 2.252950e-01
1860+ Electronic dipole moment: 24 1.231535e-01 -6.455644e-04 -9.890859e-03 1.235517e-01 3.130250e-01 -1.640861e-03 -2.514006e-02 3.140372e-01
1861+ Electronic dipole moment: 25 1.563994e-01 -2.110934e-02 -6.858410e-04 1.578190e-01 3.975277e-01 -5.365461e-02 -1.743234e-03 4.011360e-01
1862+ Electronic dipole moment: 26 -2.399313e-01 -2.704053e-02 -4.160675e-03 2.414861e-01 -6.098447e-01 -6.873019e-02 -1.057538e-02 6.137966e-01
1863+ Electronic dipole moment: 27 2.607806e-01 -2.780531e-02 9.065173e-03 2.624153e-01 6.628382e-01 -7.067407e-02 2.304138e-02 6.669934e-01
1864+ Electronic dipole moment: 28 -7.505797e-02 -4.817285e-02 2.020713e-03 8.920990e-02 -1.907784e-01 -1.224432e-01 5.136140e-03 2.267490e-01
1865+ Electronic dipole moment: 29 -1.536516e-01 4.686215e-03 1.245339e-02 1.542267e-01 -3.905435e-01 1.191117e-02 3.165338e-02 3.920052e-01
1866+ Electronic dipole moment: 30 1.441845e-01 3.884685e-02 7.722761e-03 1.495255e-01 3.664805e-01 9.873887e-02 1.962931e-02 3.800561e-01
1867+ Electronic dipole moment: 31 4.093233e-01 7.495075e-03 4.812710e-03 4.094202e-01 1.040396e+00 1.905058e-02 1.223269e-02 1.040642e+00
1868+ Electronic dipole moment: 32 2.197730e-01 -2.785429e-02 7.072222e-03 2.216440e-01 5.586073e-01 -7.079855e-02 1.797580e-02 5.633629e-01
1869+ Electronic dipole moment: 33 1.449448e-01 -3.493553e-02 1.471663e-02 1.498201e-01 3.684130e-01 -8.879729e-02 3.740596e-02 3.808048e-01
1870+ Electronic dipole moment: 34 2.046076e-01 9.042962e-03 -3.638855e-03 2.048397e-01 5.200608e-01 2.298492e-02 -9.249050e-03 5.206507e-01
1871+ Electronic dipole moment: 35 1.410924e-01 -4.505362e-03 1.823789e-03 1.411761e-01 3.586211e-01 -1.145149e-02 4.635609e-03 3.588339e-01
1872+ Electronic dipole moment: 36 1.638438e-01 -2.828525e-02 5.637400e-04 1.662684e-01 4.164496e-01 -7.189395e-02 1.432884e-03 4.226122e-01
1873+ Electronic dipole moment: 37 1.763160e-01 -2.428171e-02 -1.311544e-03 1.779850e-01 4.481506e-01 -6.171795e-02 -3.333613e-03 4.523927e-01
1874+ Electronic dipole moment: 38 -4.245481e-01 -1.339351e-01 -2.139677e-02 4.456877e-01 -1.079094e+00 -3.404293e-01 -5.438517e-02 1.132825e+00
1875+ Electronic dipole moment: 39 7.597717e-01 9.342457e-02 -1.682130e-02 7.656789e-01 1.931147e+00 2.374616e-01 -4.275549e-02 1.946162e+00
1876+ Electronic dipole moment: 40 4.876229e-01 -6.853223e-02 3.314683e-02 4.935296e-01 1.239414e+00 -1.741916e-01 8.425086e-02 1.254427e+00
1877+ Electronic dipole moment: 41 -1.273804e-01 3.859970e-02 2.567326e-02 1.355538e-01 -3.237688e-01 9.811066e-02 6.525494e-02 3.445434e-01
1878+ Electronic dipole moment: 42 2.828299e-01 -1.892199e-02 4.811461e-03 2.835030e-01 7.188821e-01 -4.809491e-02 1.222952e-02 7.205929e-01
1879+ Electronic dipole moment: 43 1.040997e-01 -6.259303e-02 -1.680150e-02 1.226251e-01 2.645951e-01 -1.590957e-01 -4.270516e-02 3.116820e-01
1880+ Electronic dipole moment: 44 1.374060e-01 -6.435575e-02 -1.873461e-02 1.528825e-01 3.492514e-01 -1.635760e-01 -4.761863e-02 3.885887e-01
1881+ Electronic dipole moment: 45 -2.516654e-01 -1.254904e-01 -3.704587e-02 2.836472e-01 -6.396698e-01 -3.189648e-01 -9.416122e-02 7.209593e-01
1882+ Electronic dipole moment: 46 4.663982e-01 1.545321e-02 -3.334798e-02 4.678442e-01 1.185466e+00 3.927814e-02 -8.476212e-02 1.189142e+00
1883+ Electronic dipole moment: 47 -7.753367e-02 -1.342780e-02 9.562571e-03 7.926676e-02 -1.970710e-01 -3.413006e-02 2.430564e-02 2.014760e-01
1884+ Electronic dipole moment: 48 3.394522e-01 -8.688221e-02 1.554521e-02 3.507392e-01 8.628017e-01 -2.208326e-01 3.951198e-02 8.914903e-01
1885+ Electronic dipole moment: 49 2.316439e-01 -5.329708e-02 -1.156955e-02 2.379776e-01 5.887802e-01 -1.354677e-01 -2.940686e-02 6.048788e-01
1886+
1887+ | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1888+ Transition dipole moment: 0 -> 1 1.803226e-02 2.262939e-02 6.081580e-01 6.088460e-01 4.583345e-02 5.751818e-02 1.545784e+00 1.547533e+00
1889+ Transition dipole moment: 0 -> 2 7.559596e-02 6.094222e-01 -1.967128e-02 6.144079e-01 1.921458e-01 1.548997e+00 -4.999942e-02 1.561669e+00
1890+ Transition dipole moment: 0 -> 3 -4.722128e-03 -9.527857e-03 2.090731e-03 1.083742e-02 -1.200245e-02 -2.421740e-02 5.314109e-03 2.754598e-02
1891+ Transition dipole moment: 0 -> 4 -1.479518e-03 3.732853e-02 -9.387238e-03 3.851919e-02 -3.760561e-03 9.487968e-02 -2.385998e-02 9.790604e-02
1892+ Transition dipole moment: 0 -> 5 7.546534e-01 -6.543328e-02 -6.775105e-03 7.575151e-01 1.918138e+00 -1.663148e-01 -1.722060e-02 1.925412e+00
1893+ Transition dipole moment: 0 -> 6 7.814290e-02 6.453371e-03 9.125646e-03 7.893818e-02 1.986195e-01 1.640284e-02 2.319508e-02 2.006409e-01
1894+ Transition dipole moment: 0 -> 7 -1.422070e-03 -1.800606e-02 3.217596e-02 3.689895e-02 -3.614542e-03 -4.576684e-02 8.178314e-02 9.378780e-02
1895+ Transition dipole moment: 0 -> 8 -1.403545e-03 -3.996919e-03 4.515503e-03 6.191532e-03 -3.567457e-03 -1.015916e-02 1.147727e-02 1.573731e-02
1896+ Transition dipole moment: 0 -> 9 5.987424e-02 1.653163e-01 8.329205e-03 1.760221e-01 1.521852e-01 4.201923e-01 2.117073e-02 4.474037e-01
1897+ Transition dipole moment: 0 -> 10 -3.741769e-02 -5.054747e-02 -1.206581e-01 1.360643e-01 -9.510631e-02 -1.284789e-01 -3.066823e-01 3.458411e-01
1898+ Transition dipole moment: 0 -> 11 -1.223207e-01 -6.009688e-01 6.227321e-02 6.164445e-01 -3.109083e-01 -1.527511e+00 1.582827e-01 1.566846e+00
1899+ Transition dipole moment: 0 -> 12 -1.169148e-02 -7.669977e-02 -7.408825e-01 7.449339e-01 -2.971677e-02 -1.949514e-01 -1.883136e+00 1.893433e+00
1900+ Transition dipole moment: 0 -> 13 -6.945709e-01 -5.279542e-02 -2.835951e-02 6.971516e-01 -1.765423e+00 -1.341926e-01 -7.208271e-02 1.771983e+00
1901+ Transition dipole moment: 0 -> 14 2.442164e-01 7.497112e-03 -5.316584e-02 2.500489e-01 6.207362e-01 1.905576e-02 -1.351341e-01 6.355610e-01
1902+ Transition dipole moment: 0 -> 15 3.046805e-02 1.763270e-02 1.654111e-02 3.889502e-02 7.744209e-02 4.481785e-02 4.204332e-02 9.886130e-02
1903+ Transition dipole moment: 0 -> 16 -9.111245e-02 4.379830e-02 -9.094595e-03 1.015011e-01 -2.315848e-01 1.113242e-01 -2.311616e-02 2.579902e-01
1904+ Transition dipole moment: 0 -> 17 1.861622e-01 -1.482646e-02 2.585085e-03 1.867696e-01 4.731773e-01 -3.768512e-02 6.570631e-03 4.747211e-01
1905+ Transition dipole moment: 0 -> 18 4.831094e-02 -4.447976e-02 -8.975063e-01 8.999055e-01 1.227942e-01 -1.130563e-01 -2.281234e+00 2.287332e+00
1906+ Transition dipole moment: 0 -> 19 1.361947e-01 1.337317e-02 -5.088055e-02 1.460023e-01 3.461725e-01 3.399122e-02 -1.293255e-01 3.711009e-01
1907+ Transition dipole moment: 0 -> 20 1.810734e-01 -9.701088e-01 6.633474e-02 9.890900e-01 4.602428e-01 -2.465771e+00 1.686061e-01 2.514016e+00
1908+ Transition dipole moment: 0 -> 21 -1.239683e-02 9.144656e-03 7.017816e-03 1.692796e-02 -3.150959e-02 2.324340e-02 1.783751e-02 4.302658e-02
1909+ Transition dipole moment: 0 -> 22 -3.671765e-02 4.650334e-03 7.625925e-03 3.778844e-02 -9.332697e-02 1.181997e-02 1.938317e-02 9.604864e-02
1910+ Transition dipole moment: 0 -> 23 5.370870e-03 -5.421064e-02 8.658546e-01 8.675667e-01 1.365139e-02 -1.377897e-01 2.200783e+00 2.205135e+00
1911+ Transition dipole moment: 0 -> 24 4.122287e-02 8.185632e-01 8.793682e-02 8.243045e-01 1.047781e-01 2.080580e+00 2.235131e-01 2.095173e+00
1912+ Transition dipole moment: 0 -> 25 7.990014e-01 2.140416e-01 3.521122e-03 8.271816e-01 2.030859e+00 5.440397e-01 8.949801e-03 2.102486e+00
1913+ Transition dipole moment: 0 -> 26 -2.083088e-02 6.954943e-02 -1.319502e-01 1.506052e-01 -5.294682e-02 1.767770e-01 -3.353841e-01 3.828002e-01
1914+ Transition dipole moment: 0 -> 27 2.292772e-02 -8.272617e-02 1.276856e-01 1.538600e-01 5.827647e-02 -2.102690e-01 3.245444e-01 3.910732e-01
1915+ Transition dipole moment: 0 -> 28 -8.457263e-02 2.503335e-01 3.003075e-01 4.000050e-01 -2.149622e-01 6.362844e-01 7.633058e-01 1.016711e+00
1916+ Transition dipole moment: 0 -> 29 -1.317979e-03 3.006293e-03 7.364294e-01 7.364367e-01 -3.349968e-03 7.641236e-03 1.871817e+00 1.871836e+00
1917+ Transition dipole moment: 0 -> 30 1.819057e-01 -8.066476e-01 9.011030e-02 8.317992e-01 4.623582e-01 -2.050294e+00 2.290376e-01 2.114223e+00
1918+ Transition dipole moment: 0 -> 31 -8.064972e-03 -4.749661e-02 -2.586271e-01 2.630760e-01 -2.049912e-02 -1.207244e-01 -6.573647e-01 6.686725e-01
1919+ Transition dipole moment: 0 -> 32 7.465657e-02 -1.903298e-02 -1.185714e-02 7.795158e-02 1.897581e-01 -4.837702e-02 -3.013785e-02 1.981332e-01
1920+ Transition dipole moment: 0 -> 33 -1.262269e-03 2.262383e-03 1.674610e-03 3.084805e-03 -3.208368e-03 5.750406e-03 4.256435e-03 7.840793e-03
1921+ Transition dipole moment: 0 -> 34 3.037848e-03 1.717629e-03 1.900754e-03 3.973869e-03 7.721442e-03 4.365777e-03 4.831235e-03 1.010057e-02
1922+ Transition dipole moment: 0 -> 35 1.008030e+00 -1.805199e-02 -4.507910e-03 1.008202e+00 2.562158e+00 -4.588360e-02 -1.145797e-02 2.562594e+00
1923+ Transition dipole moment: 0 -> 36 -8.829405e-03 -5.811632e-03 -3.455470e-03 1.112087e-02 -2.244211e-02 -1.477170e-02 -8.782931e-03 2.826644e-02
1924+ Transition dipole moment: 0 -> 37 1.598060e-01 3.145469e-02 7.316809e-03 1.630365e-01 4.061864e-01 7.994986e-02 1.859748e-02 4.143974e-01
1925+ Transition dipole moment: 0 -> 38 -1.297490e-02 2.142586e-02 2.225567e-01 2.239619e-01 -3.297892e-02 5.445913e-02 5.656829e-01 5.692544e-01
1926+ Transition dipole moment: 0 -> 39 7.237522e-03 1.405480e-02 -2.209835e-01 2.215483e-01 1.839595e-02 3.572376e-02 -5.616842e-01 5.631197e-01
1927+ Transition dipole moment: 0 -> 40 1.018213e-02 -4.649957e-02 -2.944581e-02 5.597268e-02 2.588039e-02 -1.181901e-01 -7.484379e-02 1.422684e-01
1928+ Transition dipole moment: 0 -> 41 -3.779970e-02 3.363498e-01 -1.400485e-02 3.387568e-01 -9.607727e-02 8.549161e-01 -3.559680e-02 8.610340e-01
1929+ Transition dipole moment: 0 -> 42 6.193582e-02 5.647310e-03 3.512081e-03 6.229183e-02 1.574252e-01 1.435403e-02 8.926821e-03 1.583301e-01
1930+ Transition dipole moment: 0 -> 43 7.472197e-01 5.145290e-03 3.718225e-03 7.472466e-01 1.899243e+00 1.307803e-02 9.450788e-03 1.899312e+00
1931+ Transition dipole moment: 0 -> 44 6.149430e-02 3.777237e-03 1.108989e-03 6.162018e-02 1.563029e-01 9.600780e-03 2.818769e-03 1.566229e-01
1932+ Transition dipole moment: 0 -> 45 8.802552e-03 -2.466230e-03 -1.713320e-02 1.941942e-02 2.237386e-02 -6.268532e-03 -4.354826e-02 4.935925e-02
1933+ Transition dipole moment: 0 -> 46 7.248238e-03 -1.529543e-03 -6.408599e-02 6.451272e-02 1.842319e-02 -3.887711e-03 -1.628904e-01 1.639750e-01
1934+ Transition dipole moment: 0 -> 47 3.888455e-03 8.433425e-03 1.893689e-02 2.109143e-02 9.883470e-03 2.143563e-02 4.813278e-02 5.360908e-02
1935+ Transition dipole moment: 0 -> 48 1.878908e-02 -6.409536e-02 9.228743e-04 6.679893e-02 4.775710e-02 -1.629142e-01 2.345713e-03 1.697860e-01
1936+ Transition dipole moment: 0 -> 49 9.860533e-02 1.024109e-02 3.111451e-03 9.918453e-02 2.506298e-01 2.603027e-02 7.908521e-03 2.521020e-01
1937+
1938+
1939+ Elapsed time(omp) for the CIS = 0.024025[s].
1940+********** DONE: ZINDO/S-CIS **********
1941+
1942+
1943+ Energies:
1944+ | kind | [a.u.] | [eV] |
1945+ Core kinetic: 7.629363e-02 2.076072e+00
1946+ Core repulsion: 2.655647e+01 7.226442e+02
1947+ Electronic
1948+ (inc. core rep.): -4.989296e+00 -1.357668e+02
1949+ Total: -4.913003e+00 -1.336907e+02
1950+ Error: 3.799684e-05 1.033955e-03
1951+
1952+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1953+ Atom coordinates: 0 C -2.435534e-03 3.788777e-02 -1.583135e-05 -1.288829e-03 2.004934e-02 -8.377588e-06
1954+ Atom coordinates: 1 C 2.825309e+00 -2.853046e-02 3.754114e-03 1.495089e+00 -1.509767e-02 1.986592e-03
1955+ Atom coordinates: 2 H -6.708935e-01 1.984786e+00 1.836519e-03 -3.550216e-01 1.050304e+00 9.718442e-04
1956+ Atom coordinates: 3 H -7.043463e-01 -9.919221e-01 -1.751483e+00 -3.727240e-01 -5.249025e-01 -9.268449e-01
1957+ Atom coordinates: 4 H -7.083566e-01 -9.929097e-01 1.716989e+00 -3.748462e-01 -5.254252e-01 9.085915e-01
1958+ Atom coordinates: 5 H 3.508717e+00 9.914138e-01 -1.715560e+00 1.856733e+00 5.246336e-01 -9.078355e-01
1959+ Atom coordinates: 6 H 3.467023e+00 9.990340e-01 1.733359e+00 1.834670e+00 5.286660e-01 9.172540e-01
1960+ Atom coordinates: 7 H 3.524314e+00 -1.982322e+00 4.288785e-05 1.864987e+00 -1.048999e+00 2.269527e-05
1961+
1962+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1963+ Center of Mass: 1.409688e+00 4.008527e-03 9.965642e-04 7.459748e-01 2.121221e-03 5.273591e-04
1964+
1965+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1966+ Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
1967+
1968+ | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
1969+ Atom momenta: 0 C -1.238658e-01 4.804693e-03 -7.843032e-04 -1.032096e+01 4.003448e-01 -6.535104e-02
1970+ Atom momenta: 1 C 1.238901e-01 -9.398486e-03 -1.286721e-03 1.032298e+01 -7.831165e-01 -1.072144e-01
1971+ Atom momenta: 2 H -4.029901e-02 7.376359e-02 -2.278638e-04 -3.357862e+00 6.146254e+00 -1.898646e-02
1972+ Atom momenta: 3 H -3.712704e-02 -3.531845e-02 -5.489559e-02 -3.093562e+00 -2.942863e+00 -4.574103e+00
1973+ Atom momenta: 4 H -3.890563e-02 -3.709832e-02 5.605785e-02 -3.241761e+00 -3.091169e+00 4.670946e+00
1974+ Atom momenta: 5 H 3.879725e-02 3.716176e-02 -5.720623e-02 3.232730e+00 3.096455e+00 -4.766634e+00
1975+ Atom momenta: 6 H 3.748764e-02 3.742011e-02 5.815858e-02 3.123608e+00 3.117982e+00 4.845987e+00
1976+ Atom momenta: 7 H 4.002256e-02 -7.133489e-02 1.842852e-04 3.334827e+00 -5.943886e+00 1.535532e-02
1977+
1978+ Time in [fs]: 0.250000
1979+ ========== DONE: MD step 5
1980+********** DONE: Molecular dynamics **********
1981+ Summary for memory usage:
1982+ Max Heap: 0.150012[MB].
1983+ Current Heap(Leaked): 0.000000[MB].
1984+
1985+
1986+ >>>>> The MolDS finished normally! <<<<<
1987+ >>>>> CPU time: 0.96[s]. <<<<<
1988+ >>>>> Elapsed time: 1[s]. <<<<<
1989+ >>>>> Elapsed time(OMP): 0.967917[s]. <<<<<
1990+ >>>>> See you. <<<<<
1991+
1992+
--- /dev/null
+++ b/test/c2h6_zindos_directCIS_singlet_force.in
@@ -0,0 +1,37 @@
1+THEORY
2+ zindo/s
3+THEORY_END
4+
5+SCF
6+ max_iter 50
7+ rms_density 0.000001
8+ damping_thresh 1.0
9+ damping_weight 0.0
10+ diis_num_error_vect 5
11+ diis_start_error 0.1
12+ diis_end_error 0.00000002
13+SCF_END
14+
15+MD
16+ total_steps 5
17+ electronic_state 1
18+ dt 0.05
19+MD_END
20+
21+CIS
22+ davidson no
23+ active_occ 7
24+ active_vir 7
25+ nstates 49
26+CIS_END
27+
28+GEOMETRY
29+ C 0.0000 0.0200 0.0000
30+ C 1.4938 -0.0150 0.0020
31+ H -0.3500 1.0411 0.0010
32+ H -0.3681 -0.5205 -0.9200
33+ H -0.3700 -0.5208 0.9016
34+ H 1.8519 0.5200 -0.9007
35+ H 1.8300 0.5240 0.9100
36+ H 1.8600 -1.0401 0.0000
37+GEOMETRY_END