リビジョン | 60432c00f64bd37f358178fc2d45f9ed2b8c9292 (tree) |
---|---|
日時 | 2014-01-11 03:52:27 |
作者 | ktns <ktns@1136...> |
コミッター | ktns |
Merge trunk into refactor_opt. #32881
git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1639 1136aad2-a195-0410-b898-f5ea1d11b9d8
@@ -457,7 +457,10 @@ HOW TO WRITE INPUT: | ||
457 | 457 | including between excited states would be calculated. |
458 | 458 | Otherwise "no", transition dipole moments from ground state to each excited state are calculated. |
459 | 459 | The center of the transition dipole moments is same with |
460 | - the center of the dipole moment of the ground state. | |
460 | + the center of the dipole moment of the ground state. | |
461 | + The dipole moments and transition dipole moments are calculated | |
462 | + with GTO expansion of STO orbiltals(ST0-6G in [S_1970] is used). | |
463 | + Besides, oscillator strength is also shown with each transition dipole moment. | |
461 | 464 | |
462 | 465 | "mulliken" is a option of mulliken popultaion analysis of the excited state. |
463 | 466 | When "mulliken x" is included in CIS-directive, the mulliken popultaion of xth excited state is calculated. |
@@ -26,7 +26,7 @@ endif | ||
26 | 26 | BOOST_TOP_DIR = /usr/local/boost/ |
27 | 27 | BOOST_INC_DIR = $(BOOST_TOP_DIR)/include/ |
28 | 28 | BOOST_LIB_DIR = $(BOOST_TOP_DIR)/lib/ |
29 | -BOOST_LIBS = -lboost_serialization -lboost_mpi -lboost_thread | |
29 | +BOOST_LIBS = -lboost_serialization -lboost_mpi -lboost_thread -lboost_system | |
30 | 30 | LIBSBASE = -lmkl_intel_thread -lmkl_core -liomp5 -lpthread |
31 | 31 | ifeq ($(INTEL), 64) |
32 | 32 | LIBS = -lmkl_intel_ilp64 $(LIBSBASE) $(BOOST_LIBS) |
@@ -23,7 +23,7 @@ override CFLAGS += -fopenmp | ||
23 | 23 | BOOST_TOP_DIR = /usr/local/boost/ |
24 | 24 | BOOST_INC_DIR = $(BOOST_TOP_DIR)/include/ |
25 | 25 | BOOST_LIB_DIR = $(BOOST_TOP_DIR)/lib/ |
26 | -BOOST_LIBS = -lboost_serialization -lboost_mpi -lboost_thread | |
26 | +BOOST_LIBS = -lboost_serialization -lboost_mpi -lboost_thread -lboost_system | |
27 | 27 | OPENBLAS_TOP_DIR = /usr/local/openblas/ |
28 | 28 | OPENBLAS_INC_DIR = $(OPENBLAS_TOP_DIR)/include/ |
29 | 29 | OPENBLAS_LIB_DIR = $(OPENBLAS_TOP_DIR)/lib/ |
@@ -203,7 +203,7 @@ void ZindoS::SetMessages(){ | ||
203 | 203 | this->messageTotalDipoleMoment = "Total dipole moment:"; |
204 | 204 | this->messageElectronicDipoleMomentsTitle = "\t\t\t\t\t| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] |\t\t| x[debye] | y[debye] | z[debye] | magnitude[debye] |\n"; |
205 | 205 | this->messageElectronicDipoleMoment = "Electronic dipole moment:"; |
206 | - this->messageTransitionDipoleMomentsTitle = "\t\t\t\t\t| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] |\t\t| x[debye] | y[debye] | z[debye] | magnitude[debye] |\n"; | |
206 | + this->messageTransitionDipoleMomentsTitle = "\t\t\t\t\t| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] |\t\t| x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] |\n"; | |
207 | 207 | this->messageTransitionDipoleMoment = "Transition dipole moment:"; |
208 | 208 | |
209 | 209 | } |
@@ -1935,7 +1935,12 @@ void ZindoS::OutputCISTransitionDipole() const{ | ||
1935 | 1935 | temp += pow(this->electronicTransitionDipoleMoments[to][from][YAxis],2.0); |
1936 | 1936 | temp += pow(this->electronicTransitionDipoleMoments[to][from][ZAxis],2.0); |
1937 | 1937 | magnitude = sqrt(temp); |
1938 | - this->OutputLog(boost::format("\t%s\t%d -> %d\t\t%e\t%e\t%e\t%e\t\t%e\t%e\t%e\t%e\n") | |
1938 | + double dE = this->excitedEnergies[to-1]; | |
1939 | + if(from != groundState){ | |
1940 | + dE -= this->excitedEnergies[from-1]; | |
1941 | + } | |
1942 | + double oscillatorStrength = 2.0*dE*magnitude*magnitude/3.0; | |
1943 | + this->OutputLog(boost::format("\t%s\t%d -> %d\t\t%e\t%e\t%e\t%e\t\t%e\t%e\t%e\t%e\t%e\n") | |
1939 | 1944 | % this->messageTransitionDipoleMoment |
1940 | 1945 | % from |
1941 | 1946 | % to |
@@ -1946,7 +1951,8 @@ void ZindoS::OutputCISTransitionDipole() const{ | ||
1946 | 1951 | % (this->electronicTransitionDipoleMoments[to][from][XAxis]/debye2AU) |
1947 | 1952 | % (this->electronicTransitionDipoleMoments[to][from][YAxis]/debye2AU) |
1948 | 1953 | % (this->electronicTransitionDipoleMoments[to][from][ZAxis]/debye2AU) |
1949 | - % (magnitude/debye2AU)); | |
1954 | + % (magnitude/debye2AU) | |
1955 | + % oscillatorStrength); | |
1950 | 1956 | } |
1951 | 1957 | } |
1952 | 1958 | } |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:0 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:53 <<<<< | |
4 | 4 | |
5 | 5 | |
6 | 6 | ********** START: Parse input ********** |
@@ -121,13 +121,13 @@ h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end | | ||
121 | 121 | Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 |
122 | 122 | Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 |
123 | 123 | |
124 | - Elapsed time(omp) for the SCF = 0.032359[s]. | |
124 | + Elapsed time(omp) for the SCF = 0.014624[s]. | |
125 | 125 | ********** DONE: AM1-SCF ********** |
126 | 126 | |
127 | 127 | |
128 | 128 | ********** START: AM1-CIS ********** |
129 | 129 | ----------- START: Calculation of the CIS matrix ----------- |
130 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.044576[s]. | |
130 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027377[s]. | |
131 | 131 | ----------- DONE: Calculation of the CIS matrix ----------- |
132 | 132 | |
133 | 133 | ====== START: Davidson-CIS ===== |
@@ -231,26 +231,26 @@ h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end | | ||
231 | 231 | Electronic dipole moment: 3 -2.504951e-02 -4.922167e-02 3.950662e-02 6.790452e-02 -6.366952e-02 -1.251090e-01 1.004158e-01 1.725961e-01 |
232 | 232 | Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581632e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103602e-03 3.361990e-01 |
233 | 233 | |
234 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
235 | - Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 | |
236 | - Transition dipole moment: 0 -> 2 -7.721138e-02 -1.176167e-01 -1.418935e+00 1.425893e+00 -1.962518e-01 -2.989520e-01 -3.606574e+00 3.624260e+00 | |
237 | - Transition dipole moment: 0 -> 3 3.114099e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915252e-01 3.244079e+00 -4.410226e-01 3.368243e+00 | |
238 | - Transition dipole moment: 0 -> 4 9.497063e-02 2.198210e-01 1.478815e-01 2.814420e-01 2.413913e-01 5.587292e-01 3.758774e-01 7.153544e-01 | |
234 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
235 | + Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 9.684469e-02 | |
236 | + Transition dipole moment: 0 -> 2 -7.721138e-02 -1.176167e-01 -1.418935e+00 1.425893e+00 -1.962518e-01 -2.989520e-01 -3.606574e+00 3.624260e+00 4.169510e-01 | |
237 | + Transition dipole moment: 0 -> 3 3.114099e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915252e-01 3.244079e+00 -4.410226e-01 3.368243e+00 3.646421e-01 | |
238 | + Transition dipole moment: 0 -> 4 9.497063e-02 2.198210e-01 1.478815e-01 2.814420e-01 2.413913e-01 5.587292e-01 3.758774e-01 7.153544e-01 1.651023e-02 | |
239 | 239 | |
240 | 240 | |
241 | - Elapsed time(omp) for the CIS = 0.186282[s]. | |
241 | + Elapsed time(omp) for the CIS = 0.126751[s]. | |
242 | 242 | ********** DONE: AM1-CIS ********** |
243 | 243 | |
244 | 244 | |
245 | 245 | Summary for memory usage: |
246 | - Max Heap: 0.248520[MB]. | |
246 | + Max Heap: 0.322552[MB]. | |
247 | 247 | Current Heap(Leaked): 0.000000[MB]. |
248 | 248 | |
249 | 249 | |
250 | 250 | >>>>> The MolDS finished normally! <<<<< |
251 | - >>>>> CPU time: 0.21[s]. <<<<< | |
252 | - >>>>> Elapsed time: 1[s]. <<<<< | |
253 | - >>>>> Elapsed time(OMP): 0.221451[s]. <<<<< | |
251 | + >>>>> CPU time: 0.144382[s]. <<<<< | |
252 | + >>>>> Elapsed time: 0[s]. <<<<< | |
253 | + >>>>> Elapsed time(OMP): 0.142844[s]. <<<<< | |
254 | 254 | >>>>> See you. <<<<< |
255 | 255 | |
256 | 256 |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:4 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:54 <<<<< | |
4 | 4 | |
5 | 5 | |
6 | 6 | ********** START: Parse input ********** |
@@ -128,13 +128,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
128 | 128 | Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 |
129 | 129 | Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 |
130 | 130 | |
131 | - Elapsed time(omp) for the SCF = 0.033429[s]. | |
131 | + Elapsed time(omp) for the SCF = 0.014484[s]. | |
132 | 132 | ********** DONE: AM1-SCF ********** |
133 | 133 | |
134 | 134 | |
135 | 135 | ********** START: AM1-CIS ********** |
136 | 136 | ----------- START: Calculation of the CIS matrix ----------- |
137 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.058530[s]. | |
137 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027224[s]. | |
138 | 138 | ----------- DONE: Calculation of the CIS matrix ----------- |
139 | 139 | |
140 | 140 | ====== START: Davidson-CIS ===== |
@@ -238,14 +238,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
238 | 238 | Electronic dipole moment: 3 -2.504951e-02 -4.922167e-02 3.950662e-02 6.790452e-02 -6.366952e-02 -1.251090e-01 1.004158e-01 1.725961e-01 |
239 | 239 | Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581632e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103602e-03 3.361990e-01 |
240 | 240 | |
241 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
242 | - Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 | |
243 | - Transition dipole moment: 0 -> 2 -7.721138e-02 -1.176167e-01 -1.418935e+00 1.425893e+00 -1.962518e-01 -2.989520e-01 -3.606574e+00 3.624260e+00 | |
244 | - Transition dipole moment: 0 -> 3 3.114099e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915252e-01 3.244079e+00 -4.410226e-01 3.368243e+00 | |
245 | - Transition dipole moment: 0 -> 4 9.497063e-02 2.198210e-01 1.478815e-01 2.814420e-01 2.413913e-01 5.587292e-01 3.758774e-01 7.153544e-01 | |
241 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
242 | + Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 9.684469e-02 | |
243 | + Transition dipole moment: 0 -> 2 -7.721138e-02 -1.176167e-01 -1.418935e+00 1.425893e+00 -1.962518e-01 -2.989520e-01 -3.606574e+00 3.624260e+00 4.169510e-01 | |
244 | + Transition dipole moment: 0 -> 3 3.114099e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915252e-01 3.244079e+00 -4.410226e-01 3.368243e+00 3.646421e-01 | |
245 | + Transition dipole moment: 0 -> 4 9.497063e-02 2.198210e-01 1.478815e-01 2.814420e-01 2.413913e-01 5.587292e-01 3.758774e-01 7.153544e-01 1.651023e-02 | |
246 | 246 | |
247 | 247 | |
248 | - Elapsed time(omp) for the CIS = 0.631268[s]. | |
248 | + Elapsed time(omp) for the CIS = 0.125916[s]. | |
249 | 249 | ********** DONE: AM1-CIS ********** |
250 | 250 | |
251 | 251 |
@@ -339,13 +339,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
339 | 339 | Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029912e-02 |
340 | 340 | Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579913e-02 |
341 | 341 | |
342 | - Elapsed time(omp) for the SCF = 0.062587[s]. | |
342 | + Elapsed time(omp) for the SCF = 0.004297[s]. | |
343 | 343 | ********** DONE: AM1-SCF ********** |
344 | 344 | |
345 | 345 | |
346 | 346 | ********** START: AM1-CIS ********** |
347 | 347 | ----------- START: Calculation of the CIS matrix ----------- |
348 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.096657[s]. | |
348 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027251[s]. | |
349 | 349 | ----------- DONE: Calculation of the CIS matrix ----------- |
350 | 350 | |
351 | 351 | ====== START: Davidson-CIS ===== |
@@ -416,7 +416,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
416 | 416 | 4-th excited: norm of the residual = 5.679234e-06 |
417 | 417 | |
418 | 418 | Davidson iter=11 |
419 | - 1-th excited: norm of the residual = 7.024988e-08 | |
419 | + 1-th excited: norm of the residual = 7.024987e-08 | |
420 | 420 | 2-th excited: norm of the residual = 2.472438e-08 |
421 | 421 | 3-th excited: norm of the residual = 6.054997e-08 |
422 | 422 | 4-th excited: norm of the residual = 2.778852e-07 |
@@ -449,14 +449,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
449 | 449 | Electronic dipole moment: 3 -2.504112e-02 -4.922357e-02 3.950811e-02 6.790367e-02 -6.364820e-02 -1.251139e-01 1.004196e-01 1.725939e-01 |
450 | 450 | Electronic dipole moment: 4 1.217186e-01 5.160375e-02 3.590327e-03 1.322545e-01 3.093779e-01 1.311637e-01 9.125704e-03 3.361575e-01 |
451 | 451 | |
452 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
453 | - Transition dipole moment: 0 -> 1 -6.401299e-01 -2.929499e-01 -6.175113e-02 7.066818e-01 -1.627048e+00 -7.446045e-01 -1.569557e-01 1.796206e+00 | |
454 | - Transition dipole moment: 0 -> 2 -7.716440e-02 -1.176130e-01 -1.419108e+00 1.426063e+00 -1.961324e-01 -2.989424e-01 -3.607013e+00 3.624690e+00 | |
455 | - Transition dipole moment: 0 -> 3 3.112063e-01 1.276511e+00 -1.735377e-01 1.325310e+00 7.910078e-01 3.244568e+00 -4.410890e-01 3.368602e+00 | |
456 | - Transition dipole moment: 0 -> 4 9.495407e-02 2.200107e-01 1.480542e-01 2.816754e-01 2.413492e-01 5.592116e-01 3.763163e-01 7.159476e-01 | |
452 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
453 | + Transition dipole moment: 0 -> 1 -6.401299e-01 -2.929499e-01 -6.175113e-02 7.066818e-01 -1.627048e+00 -7.446045e-01 -1.569557e-01 1.796206e+00 9.685839e-02 | |
454 | + Transition dipole moment: 0 -> 2 -7.716440e-02 -1.176130e-01 -1.419108e+00 1.426063e+00 -1.961324e-01 -2.989424e-01 -3.607013e+00 3.624690e+00 4.170463e-01 | |
455 | + Transition dipole moment: 0 -> 3 3.112063e-01 1.276511e+00 -1.735377e-01 1.325310e+00 7.910078e-01 3.244568e+00 -4.410890e-01 3.368602e+00 3.647162e-01 | |
456 | + Transition dipole moment: 0 -> 4 9.495407e-02 2.200107e-01 1.480542e-01 2.816754e-01 2.413492e-01 5.592116e-01 3.763163e-01 7.159476e-01 1.653743e-02 | |
457 | 457 | |
458 | 458 | |
459 | - Elapsed time(omp) for the CIS = 0.455132[s]. | |
459 | + Elapsed time(omp) for the CIS = 0.124553[s]. | |
460 | 460 | ********** DONE: AM1-CIS ********** |
461 | 461 | |
462 | 462 |
@@ -467,7 +467,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
467 | 467 | Electronic |
468 | 468 | (inc. core rep.): -1.216943e+01 -3.311496e+02 |
469 | 469 | Total: -1.216942e+01 -3.311495e+02 |
470 | - Error: 2.983706e-07 8.119141e-06 | |
470 | + Error: 2.983706e-07 8.119143e-06 | |
471 | 471 | |
472 | 472 | | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | |
473 | 473 | Atom coordinates: 0 C 7.725356e-06 3.779300e-02 -7.257202e-08 4.088082e-06 1.999920e-02 -3.840346e-08 |
@@ -503,7 +503,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
503 | 503 | | RMS density | DIIS error | DIIS on/off | damping on/off | |
504 | 504 | SCF iter 0 4.610785e-06 0.000000e+00 |
505 | 505 | SCF iter 1 1.451265e-06 1.614795e-05 |
506 | - SCF iter 2 5.111384e-07 5.347786e-06 | |
506 | + SCF iter 2 5.111385e-07 5.347786e-06 | |
507 | 507 | |
508 | 508 | |
509 | 509 |
@@ -552,13 +552,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
552 | 552 | Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029908e-02 |
553 | 553 | Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579965e-02 |
554 | 554 | |
555 | - Elapsed time(omp) for the SCF = 0.050958[s]. | |
555 | + Elapsed time(omp) for the SCF = 0.004611[s]. | |
556 | 556 | ********** DONE: AM1-SCF ********** |
557 | 557 | |
558 | 558 | |
559 | 559 | ********** START: AM1-CIS ********** |
560 | 560 | ----------- START: Calculation of the CIS matrix ----------- |
561 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.085670[s]. | |
561 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.026871[s]. | |
562 | 562 | ----------- DONE: Calculation of the CIS matrix ----------- |
563 | 563 | |
564 | 564 | ====== START: Davidson-CIS ===== |
@@ -626,7 +626,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
626 | 626 | 1-th excited: norm of the residual = 7.844659e-08 |
627 | 627 | 2-th excited: norm of the residual = 1.347626e-06 |
628 | 628 | 3-th excited: norm of the residual = 6.335232e-07 |
629 | - 4-th excited: norm of the residual = 5.459037e-06 | |
629 | + 4-th excited: norm of the residual = 5.459036e-06 | |
630 | 630 | |
631 | 631 | Davidson iter=11 |
632 | 632 | 1-th excited: norm of the residual = 6.695131e-08 |
@@ -662,14 +662,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
662 | 662 | Electronic dipole moment: 3 -2.501908e-02 -4.922277e-02 3.952572e-02 6.790522e-02 -6.359217e-02 -1.251118e-01 1.004644e-01 1.725979e-01 |
663 | 663 | Electronic dipole moment: 4 1.216731e-01 5.158744e-02 3.619203e-03 1.322071e-01 3.092622e-01 1.311222e-01 9.199099e-03 3.360369e-01 |
664 | 664 | |
665 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
666 | - Transition dipole moment: 0 -> 1 -6.403590e-01 -2.928518e-01 -6.172387e-02 7.068463e-01 -1.627631e+00 -7.443553e-01 -1.568865e-01 1.796624e+00 | |
667 | - Transition dipole moment: 0 -> 2 -7.702064e-02 -1.176012e-01 -1.419631e+00 1.426574e+00 -1.957670e-01 -2.989126e-01 -3.608342e+00 3.625990e+00 | |
668 | - Transition dipole moment: 0 -> 3 3.105901e-01 1.277110e+00 -1.736071e-01 1.325751e+00 7.894415e-01 3.246090e+00 -4.412653e-01 3.369723e+00 | |
669 | - Transition dipole moment: 0 -> 4 9.488708e-02 2.205110e-01 1.485764e-01 2.823183e-01 2.411789e-01 5.604831e-01 3.776437e-01 7.175816e-01 | |
665 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
666 | + Transition dipole moment: 0 -> 1 -6.403590e-01 -2.928518e-01 -6.172387e-02 7.068463e-01 -1.627631e+00 -7.443553e-01 -1.568865e-01 1.796624e+00 9.689986e-02 | |
667 | + Transition dipole moment: 0 -> 2 -7.702064e-02 -1.176012e-01 -1.419631e+00 1.426574e+00 -1.957670e-01 -2.989126e-01 -3.608342e+00 3.625990e+00 4.173356e-01 | |
668 | + Transition dipole moment: 0 -> 3 3.105901e-01 1.277110e+00 -1.736071e-01 1.325751e+00 7.894415e-01 3.246090e+00 -4.412653e-01 3.369723e+00 3.649492e-01 | |
669 | + Transition dipole moment: 0 -> 4 9.488708e-02 2.205110e-01 1.485764e-01 2.823183e-01 2.411789e-01 5.604831e-01 3.776437e-01 7.175816e-01 1.661251e-02 | |
670 | 670 | |
671 | 671 | |
672 | - Elapsed time(omp) for the CIS = 0.383641[s]. | |
672 | + Elapsed time(omp) for the CIS = 0.129073[s]. | |
673 | 673 | ********** DONE: AM1-CIS ********** |
674 | 674 | |
675 | 675 |
@@ -680,7 +680,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
680 | 680 | Electronic |
681 | 681 | (inc. core rep.): -1.216945e+01 -3.311501e+02 |
682 | 682 | Total: -1.216942e+01 -3.311495e+02 |
683 | - Error: 2.946161e-07 8.016975e-06 | |
683 | + Error: 2.946203e-07 8.017091e-06 | |
684 | 684 | |
685 | 685 | | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | |
686 | 686 | Atom coordinates: 0 C 3.089896e-05 3.778845e-02 -2.902790e-07 1.635102e-05 1.999679e-02 -1.536090e-07 |
@@ -716,7 +716,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
716 | 716 | | RMS density | DIIS error | DIIS on/off | damping on/off | |
717 | 717 | SCF iter 0 7.605620e-06 0.000000e+00 |
718 | 718 | SCF iter 1 2.394682e-06 2.665929e-05 |
719 | - SCF iter 2 8.436842e-07 8.833904e-06 | |
719 | + SCF iter 2 8.436841e-07 8.833904e-06 | |
720 | 720 | |
721 | 721 | |
722 | 722 |
@@ -765,13 +765,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
765 | 765 | Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029949e-02 |
766 | 766 | Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580089e-02 |
767 | 767 | |
768 | - Elapsed time(omp) for the SCF = 0.043524[s]. | |
768 | + Elapsed time(omp) for the SCF = 0.004484[s]. | |
769 | 769 | ********** DONE: AM1-SCF ********** |
770 | 770 | |
771 | 771 | |
772 | 772 | ********** START: AM1-CIS ********** |
773 | 773 | ----------- START: Calculation of the CIS matrix ----------- |
774 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.070772[s]. | |
774 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027063[s]. | |
775 | 775 | ----------- DONE: Calculation of the CIS matrix ----------- |
776 | 776 | |
777 | 777 | ====== START: Davidson-CIS ===== |
@@ -875,14 +875,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
875 | 875 | Electronic dipole moment: 3 -2.498280e-02 -4.922017e-02 3.955632e-02 6.790779e-02 -6.349995e-02 -1.251052e-01 1.005422e-01 1.726044e-01 |
876 | 876 | Electronic dipole moment: 4 1.215966e-01 5.156115e-02 3.668048e-03 1.321278e-01 3.090678e-01 1.310554e-01 9.323249e-03 3.358353e-01 |
877 | 877 | |
878 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
879 | - Transition dipole moment: 0 -> 1 -6.407394e-01 -2.926889e-01 -6.167849e-02 7.071195e-01 -1.628597e+00 -7.439412e-01 -1.567711e-01 1.797319e+00 | |
880 | - Transition dipole moment: 0 -> 2 -7.678246e-02 -1.175819e-01 -1.420497e+00 1.427422e+00 -1.951616e-01 -2.988635e-01 -3.610545e+00 3.628146e+00 | |
881 | - Transition dipole moment: 0 -> 3 3.095690e-01 1.278104e+00 -1.737228e-01 1.326485e+00 7.868461e-01 3.248617e+00 -4.415595e-01 3.371590e+00 | |
882 | - Transition dipole moment: 0 -> 4 9.477492e-02 2.213382e-01 1.494429e-01 2.833832e-01 2.408939e-01 5.625857e-01 3.798459e-01 7.202884e-01 | |
878 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
879 | + Transition dipole moment: 0 -> 1 -6.407394e-01 -2.926889e-01 -6.167849e-02 7.071195e-01 -1.628597e+00 -7.439412e-01 -1.567711e-01 1.797319e+00 9.696874e-02 | |
880 | + Transition dipole moment: 0 -> 2 -7.678246e-02 -1.175819e-01 -1.420497e+00 1.427422e+00 -1.951616e-01 -2.988635e-01 -3.610545e+00 3.628146e+00 4.178156e-01 | |
881 | + Transition dipole moment: 0 -> 3 3.095690e-01 1.278104e+00 -1.737228e-01 1.326485e+00 7.868461e-01 3.248617e+00 -4.415595e-01 3.371590e+00 3.653372e-01 | |
882 | + Transition dipole moment: 0 -> 4 9.477492e-02 2.213382e-01 1.494429e-01 2.833832e-01 2.408939e-01 5.625857e-01 3.798459e-01 7.202884e-01 1.673725e-02 | |
883 | 883 | |
884 | 884 | |
885 | - Elapsed time(omp) for the CIS = 0.331580[s]. | |
885 | + Elapsed time(omp) for the CIS = 0.125186[s]. | |
886 | 886 | ********** DONE: AM1-CIS ********** |
887 | 887 | |
888 | 888 |
@@ -893,7 +893,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
893 | 893 | Electronic |
894 | 894 | (inc. core rep.): -1.216948e+01 -3.311509e+02 |
895 | 895 | Total: -1.216942e+01 -3.311495e+02 |
896 | - Error: 2.291961e-07 6.236794e-06 | |
896 | + Error: 2.291963e-07 6.236799e-06 | |
897 | 897 | |
898 | 898 | | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | |
899 | 899 | Atom coordinates: 0 C 6.951389e-05 3.778086e-02 -6.531050e-07 3.678517e-05 1.999277e-02 -3.456083e-07 |
@@ -930,7 +930,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
930 | 930 | SCF iter 0 1.068009e-05 0.000000e+00 |
931 | 931 | SCF iter 1 3.367602e-06 3.746992e-05 |
932 | 932 | SCF iter 2 1.187925e-06 1.242242e-05 |
933 | - SCF iter 3 4.522187e-07 4.265586e-06 | |
933 | + SCF iter 3 4.522187e-07 4.265585e-06 | |
934 | 934 | |
935 | 935 | |
936 | 936 |
@@ -979,13 +979,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
979 | 979 | Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029924e-02 |
980 | 980 | Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580181e-02 |
981 | 981 | |
982 | - Elapsed time(omp) for the SCF = 0.045099[s]. | |
982 | + Elapsed time(omp) for the SCF = 0.004764[s]. | |
983 | 983 | ********** DONE: AM1-SCF ********** |
984 | 984 | |
985 | 985 | |
986 | 986 | ********** START: AM1-CIS ********** |
987 | 987 | ----------- START: Calculation of the CIS matrix ----------- |
988 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.071943[s]. | |
988 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.026802[s]. | |
989 | 989 | ----------- DONE: Calculation of the CIS matrix ----------- |
990 | 990 | |
991 | 991 | ====== START: Davidson-CIS ===== |
@@ -1058,7 +1058,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
1058 | 1058 | Davidson iter=11 |
1059 | 1059 | 1-th excited: norm of the residual = 5.528442e-08 |
1060 | 1060 | 2-th excited: norm of the residual = 2.664258e-08 |
1061 | - 3-th excited: norm of the residual = 6.882473e-08 | |
1061 | + 3-th excited: norm of the residual = 6.882472e-08 | |
1062 | 1062 | 4-th excited: norm of the residual = 3.224154e-07 |
1063 | 1063 | |
1064 | 1064 |
@@ -1089,14 +1089,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
1089 | 1089 | Electronic dipole moment: 3 -2.493079e-02 -4.921561e-02 3.959891e-02 6.791019e-02 -6.336776e-02 -1.250936e-01 1.006504e-01 1.726105e-01 |
1090 | 1090 | Electronic dipole moment: 4 1.214872e-01 5.152156e-02 3.737326e-03 1.320136e-01 3.087898e-01 1.309548e-01 9.499337e-03 3.355452e-01 |
1091 | 1091 | |
1092 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
1093 | - Transition dipole moment: 0 -> 1 -6.412718e-01 -2.924594e-01 -6.161449e-02 7.075015e-01 -1.629951e+00 -7.433578e-01 -1.566085e-01 1.798290e+00 | |
1094 | - Transition dipole moment: 0 -> 2 -7.644817e-02 -1.175539e-01 -1.421714e+00 1.428613e+00 -1.943119e-01 -2.987924e-01 -3.613638e+00 3.631173e+00 | |
1095 | - Transition dipole moment: 0 -> 3 3.081371e-01 1.279501e+00 -1.738829e-01 1.327519e+00 7.832067e-01 3.252167e+00 -4.419663e-01 3.374217e+00 | |
1096 | - Transition dipole moment: 0 -> 4 9.461220e-02 2.224878e-01 1.506548e-01 2.848669e-01 2.404803e-01 5.655076e-01 3.829264e-01 7.240596e-01 | |
1092 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
1093 | + Transition dipole moment: 0 -> 1 -6.412718e-01 -2.924594e-01 -6.161449e-02 7.075015e-01 -1.629951e+00 -7.433578e-01 -1.566085e-01 1.798290e+00 9.706500e-02 | |
1094 | + Transition dipole moment: 0 -> 2 -7.644817e-02 -1.175539e-01 -1.421714e+00 1.428613e+00 -1.943119e-01 -2.987924e-01 -3.613638e+00 3.631173e+00 4.184899e-01 | |
1095 | + Transition dipole moment: 0 -> 3 3.081371e-01 1.279501e+00 -1.738829e-01 1.327519e+00 7.832067e-01 3.252167e+00 -4.419663e-01 3.374217e+00 3.658834e-01 | |
1096 | + Transition dipole moment: 0 -> 4 9.461220e-02 2.224878e-01 1.506548e-01 2.848669e-01 2.404803e-01 5.655076e-01 3.829264e-01 7.240596e-01 1.691179e-02 | |
1097 | 1097 | |
1098 | 1098 | |
1099 | - Elapsed time(omp) for the CIS = 0.336133[s]. | |
1099 | + Elapsed time(omp) for the CIS = 0.125242[s]. | |
1100 | 1100 | ********** DONE: AM1-CIS ********** |
1101 | 1101 | |
1102 | 1102 |
@@ -1107,7 +1107,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
1107 | 1107 | Electronic |
1108 | 1108 | (inc. core rep.): -1.216952e+01 -3.311521e+02 |
1109 | 1109 | Total: -1.216942e+01 -3.311495e+02 |
1110 | - Error: 3.309081e-07 9.004540e-06 | |
1110 | + Error: 3.309043e-07 9.004435e-06 | |
1111 | 1111 | |
1112 | 1112 | | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | |
1113 | 1113 | Atom coordinates: 0 C 1.235586e-04 3.777025e-02 -1.161020e-06 6.538440e-05 1.998716e-02 -6.143854e-07 |
@@ -1193,13 +1193,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
1193 | 1193 | Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029948e-02 |
1194 | 1194 | Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580354e-02 |
1195 | 1195 | |
1196 | - Elapsed time(omp) for the SCF = 0.049819[s]. | |
1196 | + Elapsed time(omp) for the SCF = 0.004722[s]. | |
1197 | 1197 | ********** DONE: AM1-SCF ********** |
1198 | 1198 | |
1199 | 1199 | |
1200 | 1200 | ********** START: AM1-CIS ********** |
1201 | 1201 | ----------- START: Calculation of the CIS matrix ----------- |
1202 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.066436[s]. | |
1202 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.026793[s]. | |
1203 | 1203 | ----------- DONE: Calculation of the CIS matrix ----------- |
1204 | 1204 | |
1205 | 1205 | ====== START: Davidson-CIS ===== |
@@ -1303,14 +1303,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
1303 | 1303 | Electronic dipole moment: 3 -2.486279e-02 -4.920838e-02 3.965212e-02 6.791107e-02 -6.319493e-02 -1.250752e-01 1.007856e-01 1.726128e-01 |
1304 | 1304 | Electronic dipole moment: 4 1.213449e-01 5.146936e-02 3.827298e-03 1.318648e-01 3.084281e-01 1.308221e-01 9.728022e-03 3.351671e-01 |
1305 | 1305 | |
1306 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
1307 | - Transition dipole moment: 0 -> 1 -6.419542e-01 -2.921654e-01 -6.153257e-02 7.079916e-01 -1.631685e+00 -7.426104e-01 -1.564002e-01 1.799535e+00 | |
1308 | - Transition dipole moment: 0 -> 2 -7.602240e-02 -1.175187e-01 -1.423270e+00 1.430135e+00 -1.932297e-01 -2.987028e-01 -3.617592e+00 3.635042e+00 | |
1309 | - Transition dipole moment: 0 -> 3 3.063121e-01 1.281283e+00 -1.740896e-01 1.328842e+00 7.785678e-01 3.256698e+00 -4.424917e-01 3.377580e+00 | |
1310 | - Transition dipole moment: 0 -> 4 9.440296e-02 2.239611e-01 1.521975e-01 2.867657e-01 2.399484e-01 5.692526e-01 3.868474e-01 7.288859e-01 | |
1306 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
1307 | + Transition dipole moment: 0 -> 1 -6.419542e-01 -2.921654e-01 -6.153257e-02 7.079916e-01 -1.631685e+00 -7.426104e-01 -1.564002e-01 1.799535e+00 9.718859e-02 | |
1308 | + Transition dipole moment: 0 -> 2 -7.602240e-02 -1.175187e-01 -1.423270e+00 1.430135e+00 -1.932297e-01 -2.987028e-01 -3.617592e+00 3.635042e+00 4.193524e-01 | |
1309 | + Transition dipole moment: 0 -> 3 3.063121e-01 1.281283e+00 -1.740896e-01 1.328842e+00 7.785678e-01 3.256698e+00 -4.424917e-01 3.377580e+00 3.665834e-01 | |
1310 | + Transition dipole moment: 0 -> 4 9.440296e-02 2.239611e-01 1.521975e-01 2.867657e-01 2.399484e-01 5.692526e-01 3.868474e-01 7.288859e-01 1.713646e-02 | |
1311 | 1311 | |
1312 | 1312 | |
1313 | - Elapsed time(omp) for the CIS = 0.307549[s]. | |
1313 | + Elapsed time(omp) for the CIS = 0.124254[s]. | |
1314 | 1314 | ********** DONE: AM1-CIS ********** |
1315 | 1315 | |
1316 | 1316 |
@@ -1321,7 +1321,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
1321 | 1321 | Electronic |
1322 | 1322 | (inc. core rep.): -1.216957e+01 -3.311535e+02 |
1323 | 1323 | Total: -1.216942e+01 -3.311495e+02 |
1324 | - Error: 3.183379e-07 8.662485e-06 | |
1324 | + Error: 3.183379e-07 8.662486e-06 | |
1325 | 1325 | |
1326 | 1326 | | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | |
1327 | 1327 | Atom coordinates: 0 C 1.930172e-04 3.775662e-02 -1.813996e-06 1.021403e-04 1.997994e-02 -9.599254e-07 |
@@ -1353,14 +1353,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
1353 | 1353 | ========== DONE: MD step 5 |
1354 | 1354 | ********** DONE: Molecular dynamics ********** |
1355 | 1355 | Summary for memory usage: |
1356 | - Max Heap: 0.261504[MB]. | |
1356 | + Max Heap: 0.326192[MB]. | |
1357 | 1357 | Current Heap(Leaked): 0.000000[MB]. |
1358 | 1358 | |
1359 | 1359 | |
1360 | 1360 | >>>>> The MolDS finished normally! <<<<< |
1361 | - >>>>> CPU time: 7.24[s]. <<<<< | |
1362 | - >>>>> Elapsed time: 8[s]. <<<<< | |
1363 | - >>>>> Elapsed time(OMP): 7.38925[s]. <<<<< | |
1361 | + >>>>> CPU time: 1.39663[s]. <<<<< | |
1362 | + >>>>> Elapsed time: 1[s]. <<<<< | |
1363 | + >>>>> Elapsed time(OMP): 1.3919[s]. <<<<< | |
1364 | 1364 | >>>>> See you. <<<<< |
1365 | 1365 | |
1366 | 1366 |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:0 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:55 <<<<< | |
4 | 4 | |
5 | 5 | |
6 | 6 | ********** START: Parse input ********** |
@@ -118,13 +118,13 @@ h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | | ||
118 | 118 | Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 |
119 | 119 | Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 |
120 | 120 | |
121 | - Elapsed time(omp) for the SCF = 0.028534[s]. | |
121 | + Elapsed time(omp) for the SCF = 0.014264[s]. | |
122 | 122 | ********** DONE: AM1-SCF ********** |
123 | 123 | |
124 | 124 | |
125 | 125 | ********** START: AM1-CIS ********** |
126 | 126 | ----------- START: Calculation of the CIS matrix ----------- |
127 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.037763[s]. | |
127 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027456[s]. | |
128 | 128 | ----------- DONE: Calculation of the CIS matrix ----------- |
129 | 129 | |
130 | 130 | ====== START: Direct-CIS ===== |
@@ -287,71 +287,71 @@ h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | | ||
287 | 287 | Electronic dipole moment: 48 -4.475220e-02 -8.798243e-02 6.074831e-02 1.159052e-01 -1.137488e-01 -2.236291e-01 1.544068e-01 2.946018e-01 |
288 | 288 | Electronic dipole moment: 49 -2.226801e-02 -1.223824e-02 -8.964510e-03 2.694441e-02 -5.659966e-02 -3.110652e-02 -2.278552e-02 6.848588e-02 |
289 | 289 | |
290 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
291 | - Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 | |
292 | - Transition dipole moment: 0 -> 2 7.721137e-02 1.176167e-01 1.418935e+00 1.425893e+00 1.962518e-01 2.989520e-01 3.606574e+00 3.624260e+00 | |
293 | - Transition dipole moment: 0 -> 3 3.114098e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915250e-01 3.244078e+00 -4.410226e-01 3.368243e+00 | |
294 | - Transition dipole moment: 0 -> 4 9.497044e-02 2.198209e-01 1.478815e-01 2.814419e-01 2.413908e-01 5.587291e-01 3.758773e-01 7.153541e-01 | |
295 | - Transition dipole moment: 0 -> 5 1.048967e-03 6.578462e-02 -9.108403e-02 1.123611e-01 2.666208e-03 1.672078e-01 -2.315126e-01 2.855935e-01 | |
296 | - Transition dipole moment: 0 -> 6 4.900584e-02 1.430289e-02 -9.649647e-01 9.663141e-01 1.245604e-01 3.635432e-02 -2.452696e+00 2.456126e+00 | |
297 | - Transition dipole moment: 0 -> 7 2.441912e-01 -3.814962e-01 -6.113088e-01 7.608332e-01 6.206723e-01 -9.696668e-01 -1.553792e+00 1.933846e+00 | |
298 | - Transition dipole moment: 0 -> 8 9.532879e-01 -1.047424e+00 1.506164e-01 1.424269e+00 2.423017e+00 -2.662288e+00 3.828287e-01 3.620130e+00 | |
299 | - Transition dipole moment: 0 -> 9 1.426150e+00 3.311734e-01 -4.748450e-02 1.464866e+00 3.624912e+00 8.417589e-01 -1.206936e-01 3.723320e+00 | |
300 | - Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 | |
301 | - Transition dipole moment: 0 -> 11 -5.413737e-02 4.936624e-01 -4.934529e-02 4.990675e-01 -1.376035e-01 1.254765e+00 -1.254233e-01 1.268503e+00 | |
302 | - Transition dipole moment: 0 -> 12 1.534599e-02 -1.256306e-01 -1.739146e-02 1.277537e-01 3.900564e-02 -3.193211e-01 -4.420468e-02 3.247175e-01 | |
303 | - Transition dipole moment: 0 -> 13 -2.091193e-02 4.809075e-02 2.433686e-01 2.489544e-01 -5.315283e-02 1.222345e-01 6.185814e-01 6.327792e-01 | |
304 | - Transition dipole moment: 0 -> 14 4.077377e-03 3.049688e-02 -9.848838e-03 3.230610e-02 1.036366e-02 7.751536e-02 -2.503325e-02 8.211394e-02 | |
305 | - Transition dipole moment: 0 -> 15 -3.342084e-03 9.167687e-03 1.721328e-02 1.978669e-02 -8.494732e-03 2.330194e-02 4.375181e-02 5.029276e-02 | |
306 | - Transition dipole moment: 0 -> 16 -2.231654e-02 -1.476447e-02 -3.087363e-01 3.098937e-01 -5.672300e-02 -3.752755e-02 -7.847296e-01 7.876715e-01 | |
307 | - Transition dipole moment: 0 -> 17 -6.796796e-02 -3.470947e-01 3.087141e-02 3.550315e-01 -1.727574e-01 -8.822268e-01 7.846730e-02 9.024003e-01 | |
308 | - Transition dipole moment: 0 -> 18 -9.527331e-03 -5.010759e-02 -1.463096e-02 5.306228e-02 -2.421606e-02 -1.273608e-01 -3.718819e-02 1.348709e-01 | |
309 | - Transition dipole moment: 0 -> 19 2.319116e-03 5.685853e-03 -7.751830e-03 9.889291e-03 5.894605e-03 1.445200e-02 -1.970319e-02 2.513608e-02 | |
310 | - Transition dipole moment: 0 -> 20 1.050196e-01 -8.637560e-02 -2.220293e-02 1.377782e-01 2.669331e-01 -2.195449e-01 -5.643423e-02 3.501972e-01 | |
311 | - Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 | |
312 | - Transition dipole moment: 0 -> 22 -6.758914e-03 -1.087058e-03 -5.921263e-03 9.051296e-03 -1.717945e-02 -2.763026e-03 -1.505035e-02 2.300611e-02 | |
313 | - Transition dipole moment: 0 -> 23 -1.144387e-02 8.444055e-04 -1.294501e-03 1.154777e-02 -2.908743e-02 2.146265e-03 -3.290294e-03 2.935151e-02 | |
314 | - Transition dipole moment: 0 -> 24 -2.579466e-03 -3.252884e-04 1.185384e-02 1.213561e-02 -6.556349e-03 -8.268008e-04 3.012946e-02 3.084564e-02 | |
315 | - Transition dipole moment: 0 -> 25 -1.906876e-03 1.860542e-02 -2.413331e-02 3.053219e-02 -4.846796e-03 4.729026e-02 -6.134078e-02 7.760510e-02 | |
316 | - Transition dipole moment: 0 -> 26 -2.008223e-03 -3.532982e-04 1.224161e-02 1.241027e-02 -5.104395e-03 -8.979946e-04 3.111507e-02 3.154376e-02 | |
317 | - Transition dipole moment: 0 -> 27 2.831454e-03 1.888208e-02 -6.954067e-03 2.032017e-02 7.196840e-03 4.799347e-02 -1.767548e-02 5.164872e-02 | |
318 | - Transition dipole moment: 0 -> 28 2.006195e-01 -3.607624e-01 -9.243699e-02 4.230157e-01 5.099239e-01 -9.169667e-01 -2.349514e-01 1.075199e+00 | |
319 | - Transition dipole moment: 0 -> 29 2.019568e-02 -3.102171e-02 2.147913e-01 2.179576e-01 5.133232e-02 -7.884935e-02 5.459450e-01 5.539929e-01 | |
320 | - Transition dipole moment: 0 -> 30 -1.127456e-02 8.527577e-03 -7.078891e-01 7.080302e-01 -2.865707e-02 2.167494e-02 -1.799275e+00 1.799634e+00 | |
321 | - Transition dipole moment: 0 -> 31 -1.622658e-02 3.647969e-03 4.744388e-02 5.027456e-02 -4.124386e-02 9.272214e-03 1.205903e-01 1.277852e-01 | |
322 | - Transition dipole moment: 0 -> 32 -1.149223e-01 -3.516000e-01 -2.390948e-02 3.706769e-01 -2.921035e-01 -8.936781e-01 -6.077185e-02 9.421668e-01 | |
323 | - Transition dipole moment: 0 -> 33 -2.618737e-02 -6.943043e-02 4.301489e-02 8.577088e-02 -6.656167e-02 -1.764746e-01 1.093330e-01 2.180079e-01 | |
324 | - Transition dipole moment: 0 -> 34 7.660644e-04 -5.907424e-02 5.238046e-01 5.271258e-01 1.947142e-03 -1.501518e-01 1.331379e+00 1.339820e+00 | |
325 | - Transition dipole moment: 0 -> 35 3.886744e-02 7.294380e-01 2.198721e-02 7.308036e-01 9.879119e-02 1.854047e+00 5.588594e-02 1.857518e+00 | |
326 | - Transition dipole moment: 0 -> 36 6.171649e-03 -9.242576e-04 -1.956629e-03 6.540023e-03 1.568677e-02 -2.349229e-03 -4.973256e-03 1.662308e-02 | |
327 | - Transition dipole moment: 0 -> 37 8.289888e-03 1.557043e-03 -5.805620e-04 8.454802e-03 2.107080e-02 3.957611e-03 -1.475642e-03 2.148997e-02 | |
328 | - Transition dipole moment: 0 -> 38 -1.195852e-02 6.252219e-03 3.445357e-03 1.392720e-02 -3.039554e-02 1.589156e-02 8.757226e-03 3.539943e-02 | |
329 | - Transition dipole moment: 0 -> 39 -2.027176e-02 5.546224e-03 9.947303e-02 1.016690e-01 -5.152568e-02 1.409710e-02 2.528353e-01 2.584169e-01 | |
330 | - Transition dipole moment: 0 -> 40 -8.150317e-02 8.243138e-02 -5.051205e-03 1.160311e-01 -2.071604e-01 2.095197e-01 -1.283888e-02 2.949217e-01 | |
331 | - Transition dipole moment: 0 -> 41 -1.725424e-02 -2.687071e-02 -4.774481e-03 3.228838e-02 -4.385591e-02 -6.829855e-02 -1.213552e-02 8.206889e-02 | |
332 | - Transition dipole moment: 0 -> 42 8.340545e-01 -1.082609e-02 -7.355974e-04 8.341251e-01 2.119956e+00 -2.751718e-02 -1.869703e-03 2.120135e+00 | |
333 | - Transition dipole moment: 0 -> 43 7.419910e-01 -4.785632e-03 2.920739e-03 7.420122e-01 1.885953e+00 -1.216387e-02 7.423780e-03 1.886007e+00 | |
334 | - Transition dipole moment: 0 -> 44 -2.536728e-02 1.092977e-03 4.688422e-02 5.331814e-02 -6.447721e-02 2.778071e-03 1.191678e-01 1.355212e-01 | |
335 | - Transition dipole moment: 0 -> 45 -9.280534e-02 5.450481e-02 -4.157474e-03 1.077074e-01 -2.358877e-01 1.385374e-01 -1.056725e-02 2.737650e-01 | |
336 | - Transition dipole moment: 0 -> 46 9.920355e-03 -8.279666e-04 -2.568946e-03 1.028098e-02 2.521503e-02 -2.104482e-03 -6.529610e-03 2.613164e-02 | |
337 | - Transition dipole moment: 0 -> 47 4.894090e-02 5.841292e-04 -9.463395e-04 4.895353e-02 1.243954e-01 1.484709e-03 -2.405355e-03 1.244275e-01 | |
338 | - Transition dipole moment: 0 -> 48 7.958037e-01 -1.826545e-03 2.798764e-03 7.958108e-01 2.022732e+00 -4.642616e-03 7.113750e-03 2.022750e+00 | |
339 | - Transition dipole moment: 0 -> 49 -5.626166e-03 6.753032e-03 2.285646e-03 9.081925e-03 -1.430029e-02 1.716450e-02 5.809533e-03 2.308396e-02 | |
340 | - | |
341 | - | |
342 | - Elapsed time(omp) for the CIS = 0.047217[s]. | |
290 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
291 | + Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 9.684469e-02 | |
292 | + Transition dipole moment: 0 -> 2 7.721137e-02 1.176167e-01 1.418935e+00 1.425893e+00 1.962518e-01 2.989520e-01 3.606574e+00 3.624260e+00 4.169510e-01 | |
293 | + Transition dipole moment: 0 -> 3 3.114098e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915250e-01 3.244078e+00 -4.410226e-01 3.368243e+00 3.646421e-01 | |
294 | + Transition dipole moment: 0 -> 4 9.497044e-02 2.198209e-01 1.478815e-01 2.814419e-01 2.413908e-01 5.587291e-01 3.758773e-01 7.153541e-01 1.651021e-02 | |
295 | + Transition dipole moment: 0 -> 5 1.048967e-03 6.578462e-02 -9.108403e-02 1.123611e-01 2.666208e-03 1.672078e-01 -2.315126e-01 2.855935e-01 2.675693e-03 | |
296 | + Transition dipole moment: 0 -> 6 4.900584e-02 1.430289e-02 -9.649647e-01 9.663141e-01 1.245604e-01 3.635432e-02 -2.452696e+00 2.456126e+00 1.981667e-01 | |
297 | + Transition dipole moment: 0 -> 7 2.441912e-01 -3.814962e-01 -6.113088e-01 7.608332e-01 6.206723e-01 -9.696668e-01 -1.553792e+00 1.933846e+00 1.250513e-01 | |
298 | + Transition dipole moment: 0 -> 8 9.532879e-01 -1.047424e+00 1.506164e-01 1.424269e+00 2.423017e+00 -2.662288e+00 3.828287e-01 3.620130e+00 4.406322e-01 | |
299 | + Transition dipole moment: 0 -> 9 1.426150e+00 3.311734e-01 -4.748450e-02 1.464866e+00 3.624912e+00 8.417589e-01 -1.206936e-01 3.723320e+00 4.691908e-01 | |
300 | + Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 1.051033e-03 | |
301 | + Transition dipole moment: 0 -> 11 -5.413737e-02 4.936624e-01 -4.934529e-02 4.990675e-01 -1.376035e-01 1.254765e+00 -1.254233e-01 1.268503e+00 5.690219e-02 | |
302 | + Transition dipole moment: 0 -> 12 1.534599e-02 -1.256306e-01 -1.739146e-02 1.277537e-01 3.900564e-02 -3.193211e-01 -4.420468e-02 3.247175e-01 3.750904e-03 | |
303 | + Transition dipole moment: 0 -> 13 -2.091193e-02 4.809075e-02 2.433686e-01 2.489544e-01 -5.315283e-02 1.222345e-01 6.185814e-01 6.327792e-01 1.434681e-02 | |
304 | + Transition dipole moment: 0 -> 14 4.077377e-03 3.049688e-02 -9.848838e-03 3.230610e-02 1.036366e-02 7.751536e-02 -2.503325e-02 8.211394e-02 2.517288e-04 | |
305 | + Transition dipole moment: 0 -> 15 -3.342084e-03 9.167687e-03 1.721328e-02 1.978669e-02 -8.494732e-03 2.330194e-02 4.375181e-02 5.029276e-02 9.509297e-05 | |
306 | + Transition dipole moment: 0 -> 16 -2.231654e-02 -1.476447e-02 -3.087363e-01 3.098937e-01 -5.672300e-02 -3.752755e-02 -7.847296e-01 7.876715e-01 2.355930e-02 | |
307 | + Transition dipole moment: 0 -> 17 -6.796796e-02 -3.470947e-01 3.087141e-02 3.550315e-01 -1.727574e-01 -8.822268e-01 7.846730e-02 9.024003e-01 3.157816e-02 | |
308 | + Transition dipole moment: 0 -> 18 -9.527331e-03 -5.010759e-02 -1.463096e-02 5.306228e-02 -2.421606e-02 -1.273608e-01 -3.718819e-02 1.348709e-01 7.103757e-04 | |
309 | + Transition dipole moment: 0 -> 19 2.319116e-03 5.685853e-03 -7.751830e-03 9.889291e-03 5.894605e-03 1.445200e-02 -1.970319e-02 2.513608e-02 2.492623e-05 | |
310 | + Transition dipole moment: 0 -> 20 1.050196e-01 -8.637560e-02 -2.220293e-02 1.377782e-01 2.669331e-01 -2.195449e-01 -5.643423e-02 3.501972e-01 4.971269e-03 | |
311 | + Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 1.035885e-05 | |
312 | + Transition dipole moment: 0 -> 22 -6.758914e-03 -1.087058e-03 -5.921263e-03 9.051296e-03 -1.717945e-02 -2.763026e-03 -1.505035e-02 2.300611e-02 2.334950e-05 | |
313 | + Transition dipole moment: 0 -> 23 -1.144387e-02 8.444055e-04 -1.294501e-03 1.154777e-02 -2.908743e-02 2.146265e-03 -3.290294e-03 2.935151e-02 3.846140e-05 | |
314 | + Transition dipole moment: 0 -> 24 -2.579466e-03 -3.252884e-04 1.185384e-02 1.213561e-02 -6.556349e-03 -8.268008e-04 3.012946e-02 3.084564e-02 4.523925e-05 | |
315 | + Transition dipole moment: 0 -> 25 -1.906876e-03 1.860542e-02 -2.413331e-02 3.053219e-02 -4.846796e-03 4.729026e-02 -6.134078e-02 7.760510e-02 2.886752e-04 | |
316 | + Transition dipole moment: 0 -> 26 -2.008223e-03 -3.532982e-04 1.224161e-02 1.241027e-02 -5.104395e-03 -8.979946e-04 3.111507e-02 3.154376e-02 4.787843e-05 | |
317 | + Transition dipole moment: 0 -> 27 2.831454e-03 1.888208e-02 -6.954067e-03 2.032017e-02 7.196840e-03 4.799347e-02 -1.767548e-02 5.164872e-02 1.297945e-04 | |
318 | + Transition dipole moment: 0 -> 28 2.006195e-01 -3.607624e-01 -9.243699e-02 4.230157e-01 5.099239e-01 -9.169667e-01 -2.349514e-01 1.075199e+00 5.764085e-02 | |
319 | + Transition dipole moment: 0 -> 29 2.019568e-02 -3.102171e-02 2.147913e-01 2.179576e-01 5.133232e-02 -7.884935e-02 5.459450e-01 5.539929e-01 1.542534e-02 | |
320 | + Transition dipole moment: 0 -> 30 -1.127456e-02 8.527577e-03 -7.078891e-01 7.080302e-01 -2.865707e-02 2.167494e-02 -1.799275e+00 1.799634e+00 1.637014e-01 | |
321 | + Transition dipole moment: 0 -> 31 -1.622658e-02 3.647969e-03 4.744388e-02 5.027456e-02 -4.124386e-02 9.272214e-03 1.205903e-01 1.277852e-01 8.335342e-04 | |
322 | + Transition dipole moment: 0 -> 32 -1.149223e-01 -3.516000e-01 -2.390948e-02 3.706769e-01 -2.921035e-01 -8.936781e-01 -6.077185e-02 9.421668e-01 4.533615e-02 | |
323 | + Transition dipole moment: 0 -> 33 -2.618737e-02 -6.943043e-02 4.301489e-02 8.577088e-02 -6.656167e-02 -1.764746e-01 1.093330e-01 2.180079e-01 2.453676e-03 | |
324 | + Transition dipole moment: 0 -> 34 7.660644e-04 -5.907424e-02 5.238046e-01 5.271258e-01 1.947142e-03 -1.501518e-01 1.331379e+00 1.339820e+00 9.377301e-02 | |
325 | + Transition dipole moment: 0 -> 35 3.886744e-02 7.294380e-01 2.198721e-02 7.308036e-01 9.879119e-02 1.854047e+00 5.588594e-02 1.857518e+00 1.813793e-01 | |
326 | + Transition dipole moment: 0 -> 36 6.171649e-03 -9.242576e-04 -1.956629e-03 6.540023e-03 1.568677e-02 -2.349229e-03 -4.973256e-03 1.662308e-02 2.148785e-05 | |
327 | + Transition dipole moment: 0 -> 37 8.289888e-03 1.557043e-03 -5.805620e-04 8.454802e-03 2.107080e-02 3.957611e-03 -1.475642e-03 2.148997e-02 3.604328e-05 | |
328 | + Transition dipole moment: 0 -> 38 -1.195852e-02 6.252219e-03 3.445357e-03 1.392720e-02 -3.039554e-02 1.589156e-02 8.757226e-03 3.539943e-02 9.891054e-05 | |
329 | + Transition dipole moment: 0 -> 39 -2.027176e-02 5.546224e-03 9.947303e-02 1.016690e-01 -5.152568e-02 1.409710e-02 2.528353e-01 2.584169e-01 5.397816e-03 | |
330 | + Transition dipole moment: 0 -> 40 -8.150317e-02 8.243138e-02 -5.051205e-03 1.160311e-01 -2.071604e-01 2.095197e-01 -1.283888e-02 2.949217e-01 7.062383e-03 | |
331 | + Transition dipole moment: 0 -> 41 -1.725424e-02 -2.687071e-02 -4.774481e-03 3.228838e-02 -4.385591e-02 -6.829855e-02 -1.213552e-02 8.206889e-02 5.482286e-04 | |
332 | + Transition dipole moment: 0 -> 42 8.340545e-01 -1.082609e-02 -7.355974e-04 8.341251e-01 2.119956e+00 -2.751718e-02 -1.869703e-03 2.120135e+00 3.730407e-01 | |
333 | + Transition dipole moment: 0 -> 43 7.419910e-01 -4.785632e-03 2.920739e-03 7.420122e-01 1.885953e+00 -1.216387e-02 7.423780e-03 1.886007e+00 3.939433e-01 | |
334 | + Transition dipole moment: 0 -> 44 -2.536728e-02 1.092977e-03 4.688422e-02 5.331814e-02 -6.447721e-02 2.778071e-03 1.191678e-01 1.355212e-01 2.119411e-03 | |
335 | + Transition dipole moment: 0 -> 45 -9.280534e-02 5.450481e-02 -4.157474e-03 1.077074e-01 -2.358877e-01 1.385374e-01 -1.056725e-02 2.737650e-01 8.683036e-03 | |
336 | + Transition dipole moment: 0 -> 46 9.920355e-03 -8.279666e-04 -2.568946e-03 1.028098e-02 2.521503e-02 -2.104482e-03 -6.529610e-03 2.613164e-02 8.052112e-05 | |
337 | + Transition dipole moment: 0 -> 47 4.894090e-02 5.841292e-04 -9.463395e-04 4.895353e-02 1.243954e-01 1.484709e-03 -2.405355e-03 1.244275e-01 1.833265e-03 | |
338 | + Transition dipole moment: 0 -> 48 7.958037e-01 -1.826545e-03 2.798764e-03 7.958108e-01 2.022732e+00 -4.642616e-03 7.113750e-03 2.022750e+00 4.863507e-01 | |
339 | + Transition dipole moment: 0 -> 49 -5.626166e-03 6.753032e-03 2.285646e-03 9.081925e-03 -1.430029e-02 1.716450e-02 5.809533e-03 2.308396e-02 6.411564e-05 | |
340 | + | |
341 | + | |
342 | + Elapsed time(omp) for the CIS = 0.034271[s]. | |
343 | 343 | ********** DONE: AM1-CIS ********** |
344 | 344 | |
345 | 345 | |
346 | 346 | Summary for memory usage: |
347 | - Max Heap: 0.299200[MB]. | |
347 | + Max Heap: 0.367848[MB]. | |
348 | 348 | Current Heap(Leaked): 0.000000[MB]. |
349 | 349 | |
350 | 350 | |
351 | 351 | >>>>> The MolDS finished normally! <<<<< |
352 | - >>>>> CPU time: 0.08[s]. <<<<< | |
352 | + >>>>> CPU time: 0.051543[s]. <<<<< | |
353 | 353 | >>>>> Elapsed time: 0[s]. <<<<< |
354 | - >>>>> Elapsed time(OMP): 0.0780308[s]. <<<<< | |
354 | + >>>>> Elapsed time(OMP): 0.0500059[s]. <<<<< | |
355 | 355 | >>>>> See you. <<<<< |
356 | 356 | |
357 | 357 |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:2 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:55 <<<<< | |
4 | 4 | |
5 | 5 | |
6 | 6 | ********** START: Parse input ********** |
@@ -125,13 +125,13 @@ geometry_end | | ||
125 | 125 | Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 |
126 | 126 | Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 |
127 | 127 | |
128 | - Elapsed time(omp) for the SCF = 0.035914[s]. | |
128 | + Elapsed time(omp) for the SCF = 0.014327[s]. | |
129 | 129 | ********** DONE: AM1-SCF ********** |
130 | 130 | |
131 | 131 | |
132 | 132 | ********** START: AM1-CIS ********** |
133 | 133 | ----------- START: Calculation of the CIS matrix ----------- |
134 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.036813[s]. | |
134 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027083[s]. | |
135 | 135 | ----------- DONE: Calculation of the CIS matrix ----------- |
136 | 136 | |
137 | 137 | ====== START: Direct-CIS ===== |
@@ -294,59 +294,59 @@ geometry_end | | ||
294 | 294 | Electronic dipole moment: 48 -4.475220e-02 -8.798243e-02 6.074831e-02 1.159052e-01 -1.137488e-01 -2.236291e-01 1.544068e-01 2.946018e-01 |
295 | 295 | Electronic dipole moment: 49 -2.226801e-02 -1.223824e-02 -8.964510e-03 2.694441e-02 -5.659966e-02 -3.110652e-02 -2.278552e-02 6.848588e-02 |
296 | 296 | |
297 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
298 | - Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 | |
299 | - Transition dipole moment: 0 -> 2 7.721137e-02 1.176167e-01 1.418935e+00 1.425893e+00 1.962518e-01 2.989520e-01 3.606574e+00 3.624260e+00 | |
300 | - Transition dipole moment: 0 -> 3 3.114098e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915250e-01 3.244078e+00 -4.410226e-01 3.368243e+00 | |
301 | - Transition dipole moment: 0 -> 4 9.497044e-02 2.198209e-01 1.478815e-01 2.814419e-01 2.413908e-01 5.587291e-01 3.758773e-01 7.153541e-01 | |
302 | - Transition dipole moment: 0 -> 5 1.048967e-03 6.578462e-02 -9.108403e-02 1.123611e-01 2.666208e-03 1.672078e-01 -2.315126e-01 2.855935e-01 | |
303 | - Transition dipole moment: 0 -> 6 4.900584e-02 1.430289e-02 -9.649647e-01 9.663141e-01 1.245604e-01 3.635432e-02 -2.452696e+00 2.456126e+00 | |
304 | - Transition dipole moment: 0 -> 7 2.441912e-01 -3.814962e-01 -6.113088e-01 7.608332e-01 6.206723e-01 -9.696668e-01 -1.553792e+00 1.933846e+00 | |
305 | - Transition dipole moment: 0 -> 8 9.532879e-01 -1.047424e+00 1.506164e-01 1.424269e+00 2.423017e+00 -2.662288e+00 3.828287e-01 3.620130e+00 | |
306 | - Transition dipole moment: 0 -> 9 1.426150e+00 3.311734e-01 -4.748450e-02 1.464866e+00 3.624912e+00 8.417589e-01 -1.206936e-01 3.723320e+00 | |
307 | - Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 | |
308 | - Transition dipole moment: 0 -> 11 -5.413737e-02 4.936624e-01 -4.934529e-02 4.990675e-01 -1.376035e-01 1.254765e+00 -1.254233e-01 1.268503e+00 | |
309 | - Transition dipole moment: 0 -> 12 1.534599e-02 -1.256306e-01 -1.739146e-02 1.277537e-01 3.900564e-02 -3.193211e-01 -4.420468e-02 3.247175e-01 | |
310 | - Transition dipole moment: 0 -> 13 -2.091193e-02 4.809075e-02 2.433686e-01 2.489544e-01 -5.315283e-02 1.222345e-01 6.185814e-01 6.327792e-01 | |
311 | - Transition dipole moment: 0 -> 14 4.077377e-03 3.049688e-02 -9.848838e-03 3.230610e-02 1.036366e-02 7.751536e-02 -2.503325e-02 8.211394e-02 | |
312 | - Transition dipole moment: 0 -> 15 -3.342084e-03 9.167687e-03 1.721328e-02 1.978669e-02 -8.494732e-03 2.330194e-02 4.375181e-02 5.029276e-02 | |
313 | - Transition dipole moment: 0 -> 16 -2.231654e-02 -1.476447e-02 -3.087363e-01 3.098937e-01 -5.672300e-02 -3.752755e-02 -7.847296e-01 7.876715e-01 | |
314 | - Transition dipole moment: 0 -> 17 -6.796796e-02 -3.470947e-01 3.087141e-02 3.550315e-01 -1.727574e-01 -8.822268e-01 7.846730e-02 9.024003e-01 | |
315 | - Transition dipole moment: 0 -> 18 -9.527331e-03 -5.010759e-02 -1.463096e-02 5.306228e-02 -2.421606e-02 -1.273608e-01 -3.718819e-02 1.348709e-01 | |
316 | - Transition dipole moment: 0 -> 19 2.319116e-03 5.685853e-03 -7.751830e-03 9.889291e-03 5.894605e-03 1.445200e-02 -1.970319e-02 2.513608e-02 | |
317 | - Transition dipole moment: 0 -> 20 1.050196e-01 -8.637560e-02 -2.220293e-02 1.377782e-01 2.669331e-01 -2.195449e-01 -5.643423e-02 3.501972e-01 | |
318 | - Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 | |
319 | - Transition dipole moment: 0 -> 22 -6.758914e-03 -1.087058e-03 -5.921263e-03 9.051296e-03 -1.717945e-02 -2.763026e-03 -1.505035e-02 2.300611e-02 | |
320 | - Transition dipole moment: 0 -> 23 -1.144387e-02 8.444055e-04 -1.294501e-03 1.154777e-02 -2.908743e-02 2.146265e-03 -3.290294e-03 2.935151e-02 | |
321 | - Transition dipole moment: 0 -> 24 -2.579466e-03 -3.252884e-04 1.185384e-02 1.213561e-02 -6.556349e-03 -8.268008e-04 3.012946e-02 3.084564e-02 | |
322 | - Transition dipole moment: 0 -> 25 -1.906876e-03 1.860542e-02 -2.413331e-02 3.053219e-02 -4.846796e-03 4.729026e-02 -6.134078e-02 7.760510e-02 | |
323 | - Transition dipole moment: 0 -> 26 -2.008223e-03 -3.532982e-04 1.224161e-02 1.241027e-02 -5.104395e-03 -8.979946e-04 3.111507e-02 3.154376e-02 | |
324 | - Transition dipole moment: 0 -> 27 2.831454e-03 1.888208e-02 -6.954067e-03 2.032017e-02 7.196840e-03 4.799347e-02 -1.767548e-02 5.164872e-02 | |
325 | - Transition dipole moment: 0 -> 28 2.006195e-01 -3.607624e-01 -9.243699e-02 4.230157e-01 5.099239e-01 -9.169667e-01 -2.349514e-01 1.075199e+00 | |
326 | - Transition dipole moment: 0 -> 29 2.019568e-02 -3.102171e-02 2.147913e-01 2.179576e-01 5.133232e-02 -7.884935e-02 5.459450e-01 5.539929e-01 | |
327 | - Transition dipole moment: 0 -> 30 -1.127456e-02 8.527577e-03 -7.078891e-01 7.080302e-01 -2.865707e-02 2.167494e-02 -1.799275e+00 1.799634e+00 | |
328 | - Transition dipole moment: 0 -> 31 -1.622658e-02 3.647969e-03 4.744388e-02 5.027456e-02 -4.124386e-02 9.272214e-03 1.205903e-01 1.277852e-01 | |
329 | - Transition dipole moment: 0 -> 32 -1.149223e-01 -3.516000e-01 -2.390948e-02 3.706769e-01 -2.921035e-01 -8.936781e-01 -6.077185e-02 9.421668e-01 | |
330 | - Transition dipole moment: 0 -> 33 -2.618737e-02 -6.943043e-02 4.301489e-02 8.577088e-02 -6.656167e-02 -1.764746e-01 1.093330e-01 2.180079e-01 | |
331 | - Transition dipole moment: 0 -> 34 7.660644e-04 -5.907424e-02 5.238046e-01 5.271258e-01 1.947142e-03 -1.501518e-01 1.331379e+00 1.339820e+00 | |
332 | - Transition dipole moment: 0 -> 35 3.886744e-02 7.294380e-01 2.198721e-02 7.308036e-01 9.879119e-02 1.854047e+00 5.588594e-02 1.857518e+00 | |
333 | - Transition dipole moment: 0 -> 36 6.171649e-03 -9.242576e-04 -1.956629e-03 6.540023e-03 1.568677e-02 -2.349229e-03 -4.973256e-03 1.662308e-02 | |
334 | - Transition dipole moment: 0 -> 37 8.289888e-03 1.557043e-03 -5.805620e-04 8.454802e-03 2.107080e-02 3.957611e-03 -1.475642e-03 2.148997e-02 | |
335 | - Transition dipole moment: 0 -> 38 -1.195852e-02 6.252219e-03 3.445357e-03 1.392720e-02 -3.039554e-02 1.589156e-02 8.757226e-03 3.539943e-02 | |
336 | - Transition dipole moment: 0 -> 39 -2.027176e-02 5.546224e-03 9.947303e-02 1.016690e-01 -5.152568e-02 1.409710e-02 2.528353e-01 2.584169e-01 | |
337 | - Transition dipole moment: 0 -> 40 -8.150317e-02 8.243138e-02 -5.051205e-03 1.160311e-01 -2.071604e-01 2.095197e-01 -1.283888e-02 2.949217e-01 | |
338 | - Transition dipole moment: 0 -> 41 -1.725424e-02 -2.687071e-02 -4.774481e-03 3.228838e-02 -4.385591e-02 -6.829855e-02 -1.213552e-02 8.206889e-02 | |
339 | - Transition dipole moment: 0 -> 42 8.340545e-01 -1.082609e-02 -7.355974e-04 8.341251e-01 2.119956e+00 -2.751718e-02 -1.869703e-03 2.120135e+00 | |
340 | - Transition dipole moment: 0 -> 43 7.419910e-01 -4.785632e-03 2.920739e-03 7.420122e-01 1.885953e+00 -1.216387e-02 7.423780e-03 1.886007e+00 | |
341 | - Transition dipole moment: 0 -> 44 -2.536728e-02 1.092977e-03 4.688422e-02 5.331814e-02 -6.447721e-02 2.778071e-03 1.191678e-01 1.355212e-01 | |
342 | - Transition dipole moment: 0 -> 45 -9.280534e-02 5.450481e-02 -4.157474e-03 1.077074e-01 -2.358877e-01 1.385374e-01 -1.056725e-02 2.737650e-01 | |
343 | - Transition dipole moment: 0 -> 46 9.920355e-03 -8.279666e-04 -2.568946e-03 1.028098e-02 2.521503e-02 -2.104482e-03 -6.529610e-03 2.613164e-02 | |
344 | - Transition dipole moment: 0 -> 47 4.894090e-02 5.841292e-04 -9.463395e-04 4.895353e-02 1.243954e-01 1.484709e-03 -2.405355e-03 1.244275e-01 | |
345 | - Transition dipole moment: 0 -> 48 7.958037e-01 -1.826545e-03 2.798764e-03 7.958108e-01 2.022732e+00 -4.642616e-03 7.113750e-03 2.022750e+00 | |
346 | - Transition dipole moment: 0 -> 49 -5.626166e-03 6.753032e-03 2.285646e-03 9.081925e-03 -1.430029e-02 1.716450e-02 5.809533e-03 2.308396e-02 | |
347 | - | |
348 | - | |
349 | - Elapsed time(omp) for the CIS = 0.047624[s]. | |
297 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
298 | + Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 9.684469e-02 | |
299 | + Transition dipole moment: 0 -> 2 7.721137e-02 1.176167e-01 1.418935e+00 1.425893e+00 1.962518e-01 2.989520e-01 3.606574e+00 3.624260e+00 4.169510e-01 | |
300 | + Transition dipole moment: 0 -> 3 3.114098e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915250e-01 3.244078e+00 -4.410226e-01 3.368243e+00 3.646421e-01 | |
301 | + Transition dipole moment: 0 -> 4 9.497044e-02 2.198209e-01 1.478815e-01 2.814419e-01 2.413908e-01 5.587291e-01 3.758773e-01 7.153541e-01 1.651021e-02 | |
302 | + Transition dipole moment: 0 -> 5 1.048967e-03 6.578462e-02 -9.108403e-02 1.123611e-01 2.666208e-03 1.672078e-01 -2.315126e-01 2.855935e-01 2.675693e-03 | |
303 | + Transition dipole moment: 0 -> 6 4.900584e-02 1.430289e-02 -9.649647e-01 9.663141e-01 1.245604e-01 3.635432e-02 -2.452696e+00 2.456126e+00 1.981667e-01 | |
304 | + Transition dipole moment: 0 -> 7 2.441912e-01 -3.814962e-01 -6.113088e-01 7.608332e-01 6.206723e-01 -9.696668e-01 -1.553792e+00 1.933846e+00 1.250513e-01 | |
305 | + Transition dipole moment: 0 -> 8 9.532879e-01 -1.047424e+00 1.506164e-01 1.424269e+00 2.423017e+00 -2.662288e+00 3.828287e-01 3.620130e+00 4.406322e-01 | |
306 | + Transition dipole moment: 0 -> 9 1.426150e+00 3.311734e-01 -4.748450e-02 1.464866e+00 3.624912e+00 8.417589e-01 -1.206936e-01 3.723320e+00 4.691908e-01 | |
307 | + Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 1.051033e-03 | |
308 | + Transition dipole moment: 0 -> 11 -5.413737e-02 4.936624e-01 -4.934529e-02 4.990675e-01 -1.376035e-01 1.254765e+00 -1.254233e-01 1.268503e+00 5.690219e-02 | |
309 | + Transition dipole moment: 0 -> 12 1.534599e-02 -1.256306e-01 -1.739146e-02 1.277537e-01 3.900564e-02 -3.193211e-01 -4.420468e-02 3.247175e-01 3.750904e-03 | |
310 | + Transition dipole moment: 0 -> 13 -2.091193e-02 4.809075e-02 2.433686e-01 2.489544e-01 -5.315283e-02 1.222345e-01 6.185814e-01 6.327792e-01 1.434681e-02 | |
311 | + Transition dipole moment: 0 -> 14 4.077377e-03 3.049688e-02 -9.848838e-03 3.230610e-02 1.036366e-02 7.751536e-02 -2.503325e-02 8.211394e-02 2.517288e-04 | |
312 | + Transition dipole moment: 0 -> 15 -3.342084e-03 9.167687e-03 1.721328e-02 1.978669e-02 -8.494732e-03 2.330194e-02 4.375181e-02 5.029276e-02 9.509297e-05 | |
313 | + Transition dipole moment: 0 -> 16 -2.231654e-02 -1.476447e-02 -3.087363e-01 3.098937e-01 -5.672300e-02 -3.752755e-02 -7.847296e-01 7.876715e-01 2.355930e-02 | |
314 | + Transition dipole moment: 0 -> 17 -6.796796e-02 -3.470947e-01 3.087141e-02 3.550315e-01 -1.727574e-01 -8.822268e-01 7.846730e-02 9.024003e-01 3.157816e-02 | |
315 | + Transition dipole moment: 0 -> 18 -9.527331e-03 -5.010759e-02 -1.463096e-02 5.306228e-02 -2.421606e-02 -1.273608e-01 -3.718819e-02 1.348709e-01 7.103757e-04 | |
316 | + Transition dipole moment: 0 -> 19 2.319116e-03 5.685853e-03 -7.751830e-03 9.889291e-03 5.894605e-03 1.445200e-02 -1.970319e-02 2.513608e-02 2.492623e-05 | |
317 | + Transition dipole moment: 0 -> 20 1.050196e-01 -8.637560e-02 -2.220293e-02 1.377782e-01 2.669331e-01 -2.195449e-01 -5.643423e-02 3.501972e-01 4.971269e-03 | |
318 | + Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 1.035885e-05 | |
319 | + Transition dipole moment: 0 -> 22 -6.758914e-03 -1.087058e-03 -5.921263e-03 9.051296e-03 -1.717945e-02 -2.763026e-03 -1.505035e-02 2.300611e-02 2.334950e-05 | |
320 | + Transition dipole moment: 0 -> 23 -1.144387e-02 8.444055e-04 -1.294501e-03 1.154777e-02 -2.908743e-02 2.146265e-03 -3.290294e-03 2.935151e-02 3.846140e-05 | |
321 | + Transition dipole moment: 0 -> 24 -2.579466e-03 -3.252884e-04 1.185384e-02 1.213561e-02 -6.556349e-03 -8.268008e-04 3.012946e-02 3.084564e-02 4.523925e-05 | |
322 | + Transition dipole moment: 0 -> 25 -1.906876e-03 1.860542e-02 -2.413331e-02 3.053219e-02 -4.846796e-03 4.729026e-02 -6.134078e-02 7.760510e-02 2.886752e-04 | |
323 | + Transition dipole moment: 0 -> 26 -2.008223e-03 -3.532982e-04 1.224161e-02 1.241027e-02 -5.104395e-03 -8.979946e-04 3.111507e-02 3.154376e-02 4.787843e-05 | |
324 | + Transition dipole moment: 0 -> 27 2.831454e-03 1.888208e-02 -6.954067e-03 2.032017e-02 7.196840e-03 4.799347e-02 -1.767548e-02 5.164872e-02 1.297945e-04 | |
325 | + Transition dipole moment: 0 -> 28 2.006195e-01 -3.607624e-01 -9.243699e-02 4.230157e-01 5.099239e-01 -9.169667e-01 -2.349514e-01 1.075199e+00 5.764085e-02 | |
326 | + Transition dipole moment: 0 -> 29 2.019568e-02 -3.102171e-02 2.147913e-01 2.179576e-01 5.133232e-02 -7.884935e-02 5.459450e-01 5.539929e-01 1.542534e-02 | |
327 | + Transition dipole moment: 0 -> 30 -1.127456e-02 8.527577e-03 -7.078891e-01 7.080302e-01 -2.865707e-02 2.167494e-02 -1.799275e+00 1.799634e+00 1.637014e-01 | |
328 | + Transition dipole moment: 0 -> 31 -1.622658e-02 3.647969e-03 4.744388e-02 5.027456e-02 -4.124386e-02 9.272214e-03 1.205903e-01 1.277852e-01 8.335342e-04 | |
329 | + Transition dipole moment: 0 -> 32 -1.149223e-01 -3.516000e-01 -2.390948e-02 3.706769e-01 -2.921035e-01 -8.936781e-01 -6.077185e-02 9.421668e-01 4.533615e-02 | |
330 | + Transition dipole moment: 0 -> 33 -2.618737e-02 -6.943043e-02 4.301489e-02 8.577088e-02 -6.656167e-02 -1.764746e-01 1.093330e-01 2.180079e-01 2.453676e-03 | |
331 | + Transition dipole moment: 0 -> 34 7.660644e-04 -5.907424e-02 5.238046e-01 5.271258e-01 1.947142e-03 -1.501518e-01 1.331379e+00 1.339820e+00 9.377301e-02 | |
332 | + Transition dipole moment: 0 -> 35 3.886744e-02 7.294380e-01 2.198721e-02 7.308036e-01 9.879119e-02 1.854047e+00 5.588594e-02 1.857518e+00 1.813793e-01 | |
333 | + Transition dipole moment: 0 -> 36 6.171649e-03 -9.242576e-04 -1.956629e-03 6.540023e-03 1.568677e-02 -2.349229e-03 -4.973256e-03 1.662308e-02 2.148785e-05 | |
334 | + Transition dipole moment: 0 -> 37 8.289888e-03 1.557043e-03 -5.805620e-04 8.454802e-03 2.107080e-02 3.957611e-03 -1.475642e-03 2.148997e-02 3.604328e-05 | |
335 | + Transition dipole moment: 0 -> 38 -1.195852e-02 6.252219e-03 3.445357e-03 1.392720e-02 -3.039554e-02 1.589156e-02 8.757226e-03 3.539943e-02 9.891054e-05 | |
336 | + Transition dipole moment: 0 -> 39 -2.027176e-02 5.546224e-03 9.947303e-02 1.016690e-01 -5.152568e-02 1.409710e-02 2.528353e-01 2.584169e-01 5.397816e-03 | |
337 | + Transition dipole moment: 0 -> 40 -8.150317e-02 8.243138e-02 -5.051205e-03 1.160311e-01 -2.071604e-01 2.095197e-01 -1.283888e-02 2.949217e-01 7.062383e-03 | |
338 | + Transition dipole moment: 0 -> 41 -1.725424e-02 -2.687071e-02 -4.774481e-03 3.228838e-02 -4.385591e-02 -6.829855e-02 -1.213552e-02 8.206889e-02 5.482286e-04 | |
339 | + Transition dipole moment: 0 -> 42 8.340545e-01 -1.082609e-02 -7.355974e-04 8.341251e-01 2.119956e+00 -2.751718e-02 -1.869703e-03 2.120135e+00 3.730407e-01 | |
340 | + Transition dipole moment: 0 -> 43 7.419910e-01 -4.785632e-03 2.920739e-03 7.420122e-01 1.885953e+00 -1.216387e-02 7.423780e-03 1.886007e+00 3.939433e-01 | |
341 | + Transition dipole moment: 0 -> 44 -2.536728e-02 1.092977e-03 4.688422e-02 5.331814e-02 -6.447721e-02 2.778071e-03 1.191678e-01 1.355212e-01 2.119411e-03 | |
342 | + Transition dipole moment: 0 -> 45 -9.280534e-02 5.450481e-02 -4.157474e-03 1.077074e-01 -2.358877e-01 1.385374e-01 -1.056725e-02 2.737650e-01 8.683036e-03 | |
343 | + Transition dipole moment: 0 -> 46 9.920355e-03 -8.279666e-04 -2.568946e-03 1.028098e-02 2.521503e-02 -2.104482e-03 -6.529610e-03 2.613164e-02 8.052112e-05 | |
344 | + Transition dipole moment: 0 -> 47 4.894090e-02 5.841292e-04 -9.463395e-04 4.895353e-02 1.243954e-01 1.484709e-03 -2.405355e-03 1.244275e-01 1.833265e-03 | |
345 | + Transition dipole moment: 0 -> 48 7.958037e-01 -1.826545e-03 2.798764e-03 7.958108e-01 2.022732e+00 -4.642616e-03 7.113750e-03 2.022750e+00 4.863507e-01 | |
346 | + Transition dipole moment: 0 -> 49 -5.626166e-03 6.753032e-03 2.285646e-03 9.081925e-03 -1.430029e-02 1.716450e-02 5.809533e-03 2.308396e-02 6.411564e-05 | |
347 | + | |
348 | + | |
349 | + Elapsed time(omp) for the CIS = 0.034110[s]. | |
350 | 350 | ********** DONE: AM1-CIS ********** |
351 | 351 | |
352 | 352 |
@@ -440,13 +440,13 @@ geometry_end | | ||
440 | 440 | Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029912e-02 |
441 | 441 | Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579913e-02 |
442 | 442 | |
443 | - Elapsed time(omp) for the SCF = 0.022851[s]. | |
443 | + Elapsed time(omp) for the SCF = 0.004288[s]. | |
444 | 444 | ********** DONE: AM1-SCF ********** |
445 | 445 | |
446 | 446 | |
447 | 447 | ********** START: AM1-CIS ********** |
448 | 448 | ----------- START: Calculation of the CIS matrix ----------- |
449 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.036676[s]. | |
449 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027028[s]. | |
450 | 450 | ----------- DONE: Calculation of the CIS matrix ----------- |
451 | 451 | |
452 | 452 | ====== START: Direct-CIS ===== |
@@ -609,59 +609,59 @@ geometry_end | | ||
609 | 609 | Electronic dipole moment: 48 -4.474554e-02 -8.798520e-02 6.075604e-02 1.159088e-01 -1.137318e-01 -2.236361e-01 1.544265e-01 2.946109e-01 |
610 | 610 | Electronic dipole moment: 49 -2.225159e-02 -1.222625e-02 -8.965045e-03 2.692557e-02 -5.655790e-02 -3.107603e-02 -2.278688e-02 6.843798e-02 |
611 | 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 -6.401299e-01 -2.929499e-01 -6.175113e-02 7.066818e-01 -1.627048e+00 -7.446045e-01 -1.569558e-01 1.796206e+00 | |
614 | - Transition dipole moment: 0 -> 2 7.716439e-02 1.176130e-01 1.419108e+00 1.426063e+00 1.961323e-01 2.989424e-01 3.607013e+00 3.624690e+00 | |
615 | - Transition dipole moment: 0 -> 3 3.112063e-01 1.276511e+00 -1.735378e-01 1.325310e+00 7.910077e-01 3.244568e+00 -4.410891e-01 3.368602e+00 | |
616 | - Transition dipole moment: 0 -> 4 9.495388e-02 2.200107e-01 1.480542e-01 2.816753e-01 2.413487e-01 5.592115e-01 3.763163e-01 7.159474e-01 | |
617 | - Transition dipole moment: 0 -> 5 1.034968e-03 6.575988e-02 -9.075252e-02 1.120779e-01 2.630628e-03 1.671450e-01 -2.306699e-01 2.848736e-01 | |
618 | - Transition dipole moment: 0 -> 6 4.898917e-02 1.435253e-02 -9.646272e-01 9.659770e-01 1.245181e-01 3.648050e-02 -2.451838e+00 2.455269e+00 | |
619 | - Transition dipole moment: 0 -> 7 2.436936e-01 -3.809627e-01 -6.115430e-01 7.605945e-01 6.194074e-01 -9.683107e-01 -1.554388e+00 1.933239e+00 | |
620 | - Transition dipole moment: 0 -> 8 9.521720e-01 -1.047705e+00 1.504152e-01 1.423707e+00 2.420180e+00 -2.663001e+00 3.823174e-01 3.618703e+00 | |
621 | - Transition dipole moment: 0 -> 9 1.427014e+00 3.302498e-01 -4.739407e-02 1.465497e+00 3.627109e+00 8.394114e-01 -1.204637e-01 3.724922e+00 | |
622 | - Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01 | |
623 | - Transition dipole moment: 0 -> 11 -5.417606e-02 4.936267e-01 -4.934748e-02 4.990366e-01 -1.377018e-01 1.254674e+00 -1.254288e-01 1.268425e+00 | |
624 | - Transition dipole moment: 0 -> 12 1.535774e-02 -1.256363e-01 -1.739739e-02 1.277615e-01 3.903548e-02 -3.193357e-01 -4.421978e-02 3.247375e-01 | |
625 | - Transition dipole moment: 0 -> 13 -2.092582e-02 4.809696e-02 2.433399e-01 2.489288e-01 -5.318815e-02 1.222503e-01 6.185085e-01 6.327139e-01 | |
626 | - Transition dipole moment: 0 -> 14 4.077222e-03 3.048227e-02 -9.843869e-03 3.229078e-02 1.036327e-02 7.747823e-02 -2.502063e-02 8.207499e-02 | |
627 | - Transition dipole moment: 0 -> 15 -3.342615e-03 9.165994e-03 1.720088e-02 1.977520e-02 -8.496082e-03 2.329764e-02 4.372028e-02 5.026357e-02 | |
628 | - Transition dipole moment: 0 -> 16 -2.231789e-02 -1.476656e-02 -3.088020e-01 3.099594e-01 -5.672644e-02 -3.753286e-02 -7.848966e-01 7.878384e-01 | |
629 | - Transition dipole moment: 0 -> 17 -6.797693e-02 -3.471580e-01 3.087155e-02 3.550952e-01 -1.727802e-01 -8.823877e-01 7.846766e-02 9.025620e-01 | |
630 | - Transition dipole moment: 0 -> 18 -9.521141e-03 -5.007546e-02 -1.463069e-02 5.303076e-02 -2.420033e-02 -1.272792e-01 -3.718752e-02 1.347908e-01 | |
631 | - Transition dipole moment: 0 -> 19 2.317688e-03 5.690626e-03 -7.753014e-03 9.892630e-03 5.890978e-03 1.446413e-02 -1.970620e-02 2.514456e-02 | |
632 | - Transition dipole moment: 0 -> 20 1.050038e-01 -8.636483e-02 -2.220228e-02 1.377593e-01 2.668931e-01 -2.195175e-01 -5.643258e-02 3.501493e-01 | |
633 | - Transition dipole moment: 0 -> 21 4.086002e-03 4.600984e-03 3.227755e-04 6.161871e-03 1.038558e-02 1.169454e-02 8.204137e-04 1.566192e-02 | |
634 | - Transition dipole moment: 0 -> 22 -6.759342e-03 -1.087278e-03 -5.920763e-03 9.051315e-03 -1.718054e-02 -2.763585e-03 -1.504908e-02 2.300615e-02 | |
635 | - Transition dipole moment: 0 -> 23 -1.144509e-02 8.449389e-04 -1.294735e-03 1.154904e-02 -2.909053e-02 2.147621e-03 -3.290889e-03 2.935475e-02 | |
636 | - Transition dipole moment: 0 -> 24 -2.576324e-03 -3.273641e-04 1.185188e-02 1.213308e-02 -6.548364e-03 -8.320766e-04 3.012448e-02 3.083922e-02 | |
637 | - Transition dipole moment: 0 -> 25 -1.906581e-03 1.860537e-02 -2.413211e-02 3.053119e-02 -4.846046e-03 4.729015e-02 -6.133771e-02 7.760256e-02 | |
638 | - Transition dipole moment: 0 -> 26 -2.008159e-03 -3.554138e-04 1.223550e-02 1.240429e-02 -5.104232e-03 -9.033718e-04 3.109954e-02 3.152857e-02 | |
639 | - Transition dipole moment: 0 -> 27 2.833698e-03 1.887461e-02 -6.952116e-03 2.031287e-02 7.202544e-03 4.797450e-02 -1.767052e-02 5.163019e-02 | |
640 | - Transition dipole moment: 0 -> 28 2.006177e-01 -3.607689e-01 -9.243246e-02 4.230194e-01 5.099195e-01 -9.169833e-01 -2.349399e-01 1.075208e+00 | |
641 | - Transition dipole moment: 0 -> 29 2.019499e-02 -3.102040e-02 2.147516e-01 2.179182e-01 5.133055e-02 -7.884600e-02 5.458443e-01 5.538930e-01 | |
642 | - Transition dipole moment: 0 -> 30 -1.127425e-02 8.525602e-03 -7.079134e-01 7.080545e-01 -2.865629e-02 2.166992e-02 -1.799337e+00 1.799695e+00 | |
643 | - Transition dipole moment: 0 -> 31 -1.619499e-02 3.741341e-03 4.742076e-02 5.024942e-02 -4.116357e-02 9.509541e-03 1.205316e-01 1.277213e-01 | |
644 | - Transition dipole moment: 0 -> 32 -1.149271e-01 -3.516465e-01 -2.388814e-02 3.707212e-01 -2.921157e-01 -8.937965e-01 -6.071761e-02 9.422794e-01 | |
645 | - Transition dipole moment: 0 -> 33 -2.618360e-02 -6.941617e-02 4.300672e-02 8.575408e-02 -6.655209e-02 -1.764383e-01 1.093122e-01 2.179652e-01 | |
646 | - Transition dipole moment: 0 -> 34 7.654032e-04 -5.908720e-02 5.238075e-01 5.271302e-01 1.945461e-03 -1.501847e-01 1.331386e+00 1.339831e+00 | |
647 | - Transition dipole moment: 0 -> 35 3.886278e-02 7.294279e-01 2.199567e-02 7.307935e-01 9.877936e-02 1.854021e+00 5.590743e-02 1.857492e+00 | |
648 | - Transition dipole moment: 0 -> 36 6.171045e-03 -9.241702e-04 -1.953657e-03 6.538552e-03 1.568523e-02 -2.349007e-03 -4.965701e-03 1.661934e-02 | |
649 | - Transition dipole moment: 0 -> 37 8.289905e-03 1.558121e-03 -5.811597e-04 8.455058e-03 2.107084e-02 3.960349e-03 -1.477161e-03 2.149062e-02 | |
650 | - Transition dipole moment: 0 -> 38 -1.195490e-02 6.250971e-03 3.444672e-03 1.392336e-02 -3.038634e-02 1.588839e-02 8.755485e-03 3.538967e-02 | |
651 | - Transition dipole moment: 0 -> 39 -2.027025e-02 5.545523e-03 9.946594e-02 1.016617e-01 -5.152186e-02 1.409532e-02 2.528173e-01 2.583984e-01 | |
652 | - Transition dipole moment: 0 -> 40 -8.148966e-02 8.242127e-02 -5.051776e-03 1.160144e-01 -2.071261e-01 2.094940e-01 -1.284034e-02 2.948794e-01 | |
653 | - Transition dipole moment: 0 -> 41 -1.723190e-02 -2.688134e-02 -4.775232e-03 3.228541e-02 -4.379913e-02 -6.832555e-02 -1.213743e-02 8.206134e-02 | |
654 | - Transition dipole moment: 0 -> 42 8.340481e-01 -1.082416e-02 -7.351976e-04 8.341187e-01 2.119939e+00 -2.751228e-02 -1.868686e-03 2.120119e+00 | |
655 | - Transition dipole moment: 0 -> 43 7.419896e-01 -4.785395e-03 2.920768e-03 7.420107e-01 1.885950e+00 -1.216326e-02 7.423854e-03 1.886004e+00 | |
656 | - Transition dipole moment: 0 -> 44 -2.536515e-02 1.092614e-03 4.688362e-02 5.331659e-02 -6.447180e-02 2.777149e-03 1.191663e-01 1.355173e-01 | |
657 | - Transition dipole moment: 0 -> 45 -9.279216e-02 5.450295e-02 -4.157132e-03 1.076951e-01 -2.358542e-01 1.385327e-01 -1.056638e-02 2.737337e-01 | |
658 | - Transition dipole moment: 0 -> 46 9.919452e-03 -8.278031e-04 -2.567960e-03 1.027984e-02 2.521274e-02 -2.104066e-03 -6.527105e-03 2.612876e-02 | |
659 | - Transition dipole moment: 0 -> 47 4.892161e-02 5.852725e-04 -9.462084e-04 4.893426e-02 1.243464e-01 1.487615e-03 -2.405022e-03 1.243785e-01 | |
660 | - Transition dipole moment: 0 -> 48 7.957965e-01 -1.826851e-03 2.798816e-03 7.958035e-01 2.022713e+00 -4.643392e-03 7.113881e-03 2.022731e+00 | |
661 | - Transition dipole moment: 0 -> 49 -5.630832e-03 6.751657e-03 2.284936e-03 9.083616e-03 -1.431215e-02 1.716100e-02 5.807728e-03 2.308825e-02 | |
662 | - | |
663 | - | |
664 | - Elapsed time(omp) for the CIS = 0.046773[s]. | |
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] | oscillator strength[a.u.] | | |
613 | + Transition dipole moment: 0 -> 1 -6.401299e-01 -2.929499e-01 -6.175113e-02 7.066818e-01 -1.627048e+00 -7.446045e-01 -1.569558e-01 1.796206e+00 9.685839e-02 | |
614 | + Transition dipole moment: 0 -> 2 7.716439e-02 1.176130e-01 1.419108e+00 1.426063e+00 1.961323e-01 2.989424e-01 3.607013e+00 3.624690e+00 4.170463e-01 | |
615 | + Transition dipole moment: 0 -> 3 3.112063e-01 1.276511e+00 -1.735378e-01 1.325310e+00 7.910077e-01 3.244568e+00 -4.410891e-01 3.368602e+00 3.647162e-01 | |
616 | + Transition dipole moment: 0 -> 4 9.495388e-02 2.200107e-01 1.480542e-01 2.816753e-01 2.413487e-01 5.592115e-01 3.763163e-01 7.159474e-01 1.653742e-02 | |
617 | + Transition dipole moment: 0 -> 5 1.034968e-03 6.575988e-02 -9.075252e-02 1.120779e-01 2.630628e-03 1.671450e-01 -2.306699e-01 2.848736e-01 2.662188e-03 | |
618 | + Transition dipole moment: 0 -> 6 4.898917e-02 1.435253e-02 -9.646272e-01 9.659770e-01 1.245181e-01 3.648050e-02 -2.451838e+00 2.455269e+00 1.980264e-01 | |
619 | + Transition dipole moment: 0 -> 7 2.436936e-01 -3.809627e-01 -6.115430e-01 7.605945e-01 6.194074e-01 -9.683107e-01 -1.554388e+00 1.933239e+00 1.249711e-01 | |
620 | + Transition dipole moment: 0 -> 8 9.521720e-01 -1.047705e+00 1.504152e-01 1.423707e+00 2.420180e+00 -2.663001e+00 3.823174e-01 3.618703e+00 4.402823e-01 | |
621 | + Transition dipole moment: 0 -> 9 1.427014e+00 3.302498e-01 -4.739407e-02 1.465497e+00 3.627109e+00 8.394114e-01 -1.204637e-01 3.724922e+00 4.695956e-01 | |
622 | + Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01 1.049972e-03 | |
623 | + Transition dipole moment: 0 -> 11 -5.417606e-02 4.936267e-01 -4.934748e-02 4.990366e-01 -1.377018e-01 1.254674e+00 -1.254288e-01 1.268425e+00 5.689437e-02 | |
624 | + Transition dipole moment: 0 -> 12 1.535774e-02 -1.256363e-01 -1.739739e-02 1.277615e-01 3.903548e-02 -3.193357e-01 -4.421978e-02 3.247375e-01 3.751312e-03 | |
625 | + Transition dipole moment: 0 -> 13 -2.092582e-02 4.809696e-02 2.433399e-01 2.489288e-01 -5.318815e-02 1.222503e-01 6.185085e-01 6.327139e-01 1.434361e-02 | |
626 | + Transition dipole moment: 0 -> 14 4.077222e-03 3.048227e-02 -9.843869e-03 3.229078e-02 1.036327e-02 7.747823e-02 -2.502063e-02 8.207499e-02 2.514867e-04 | |
627 | + Transition dipole moment: 0 -> 15 -3.342615e-03 9.165994e-03 1.720088e-02 1.977520e-02 -8.496082e-03 2.329764e-02 4.372028e-02 5.026357e-02 9.498112e-05 | |
628 | + Transition dipole moment: 0 -> 16 -2.231789e-02 -1.476656e-02 -3.088020e-01 3.099594e-01 -5.672644e-02 -3.753286e-02 -7.848966e-01 7.878384e-01 2.356916e-02 | |
629 | + Transition dipole moment: 0 -> 17 -6.797693e-02 -3.471580e-01 3.087155e-02 3.550952e-01 -1.727802e-01 -8.823877e-01 7.846766e-02 9.025620e-01 3.158926e-02 | |
630 | + Transition dipole moment: 0 -> 18 -9.521141e-03 -5.007546e-02 -1.463069e-02 5.303076e-02 -2.420033e-02 -1.272792e-01 -3.718752e-02 1.347908e-01 7.095307e-04 | |
631 | + Transition dipole moment: 0 -> 19 2.317688e-03 5.690626e-03 -7.753014e-03 9.892630e-03 5.890978e-03 1.446413e-02 -1.970620e-02 2.514456e-02 2.494300e-05 | |
632 | + Transition dipole moment: 0 -> 20 1.050038e-01 -8.636483e-02 -2.220228e-02 1.377593e-01 2.668931e-01 -2.195175e-01 -5.643258e-02 3.501493e-01 4.969888e-03 | |
633 | + Transition dipole moment: 0 -> 21 4.086002e-03 4.600984e-03 3.227755e-04 6.161871e-03 1.038558e-02 1.169454e-02 8.204137e-04 1.566192e-02 1.035174e-05 | |
634 | + Transition dipole moment: 0 -> 22 -6.759342e-03 -1.087278e-03 -5.920763e-03 9.051315e-03 -1.718054e-02 -2.763585e-03 -1.504908e-02 2.300615e-02 2.334955e-05 | |
635 | + Transition dipole moment: 0 -> 23 -1.144509e-02 8.449389e-04 -1.294735e-03 1.154904e-02 -2.909053e-02 2.147621e-03 -3.290889e-03 2.935475e-02 3.846979e-05 | |
636 | + Transition dipole moment: 0 -> 24 -2.576324e-03 -3.273641e-04 1.185188e-02 1.213308e-02 -6.548364e-03 -8.320766e-04 3.012448e-02 3.083922e-02 4.521992e-05 | |
637 | + Transition dipole moment: 0 -> 25 -1.906581e-03 1.860537e-02 -2.413211e-02 3.053119e-02 -4.846046e-03 4.729015e-02 -6.133771e-02 7.760256e-02 2.886526e-04 | |
638 | + Transition dipole moment: 0 -> 26 -2.008159e-03 -3.554138e-04 1.223550e-02 1.240429e-02 -5.104232e-03 -9.033718e-04 3.109954e-02 3.152857e-02 4.783169e-05 | |
639 | + Transition dipole moment: 0 -> 27 2.833698e-03 1.887461e-02 -6.952116e-03 2.031287e-02 7.202544e-03 4.797450e-02 -1.767052e-02 5.163019e-02 1.296996e-04 | |
640 | + Transition dipole moment: 0 -> 28 2.006177e-01 -3.607689e-01 -9.243246e-02 4.230194e-01 5.099195e-01 -9.169833e-01 -2.349399e-01 1.075208e+00 5.764134e-02 | |
641 | + Transition dipole moment: 0 -> 29 2.019499e-02 -3.102040e-02 2.147516e-01 2.179182e-01 5.133055e-02 -7.884600e-02 5.458443e-01 5.538930e-01 1.541961e-02 | |
642 | + Transition dipole moment: 0 -> 30 -1.127425e-02 8.525602e-03 -7.079134e-01 7.080545e-01 -2.865629e-02 2.166992e-02 -1.799337e+00 1.799695e+00 1.637109e-01 | |
643 | + Transition dipole moment: 0 -> 31 -1.619499e-02 3.741341e-03 4.742076e-02 5.024942e-02 -4.116357e-02 9.509541e-03 1.205316e-01 1.277213e-01 8.326900e-04 | |
644 | + Transition dipole moment: 0 -> 32 -1.149271e-01 -3.516465e-01 -2.388814e-02 3.707212e-01 -2.921157e-01 -8.937965e-01 -6.071761e-02 9.422794e-01 4.534648e-02 | |
645 | + Transition dipole moment: 0 -> 33 -2.618360e-02 -6.941617e-02 4.300672e-02 8.575408e-02 -6.655209e-02 -1.764383e-01 1.093122e-01 2.179652e-01 2.452682e-03 | |
646 | + Transition dipole moment: 0 -> 34 7.654032e-04 -5.908720e-02 5.238075e-01 5.271302e-01 1.945461e-03 -1.501847e-01 1.331386e+00 1.339831e+00 9.377340e-02 | |
647 | + Transition dipole moment: 0 -> 35 3.886278e-02 7.294279e-01 2.199567e-02 7.307935e-01 9.877936e-02 1.854021e+00 5.590743e-02 1.857492e+00 1.813720e-01 | |
648 | + Transition dipole moment: 0 -> 36 6.171045e-03 -9.241702e-04 -1.953657e-03 6.538552e-03 1.568523e-02 -2.349007e-03 -4.965701e-03 1.661934e-02 2.147791e-05 | |
649 | + Transition dipole moment: 0 -> 37 8.289905e-03 1.558121e-03 -5.811597e-04 8.455058e-03 2.107084e-02 3.960349e-03 -1.477161e-03 2.149062e-02 3.604500e-05 | |
650 | + Transition dipole moment: 0 -> 38 -1.195490e-02 6.250971e-03 3.444672e-03 1.392336e-02 -3.038634e-02 1.588839e-02 8.755485e-03 3.538967e-02 9.885529e-05 | |
651 | + Transition dipole moment: 0 -> 39 -2.027025e-02 5.545523e-03 9.946594e-02 1.016617e-01 -5.152186e-02 1.409532e-02 2.528173e-01 2.583984e-01 5.396984e-03 | |
652 | + Transition dipole moment: 0 -> 40 -8.148966e-02 8.242127e-02 -5.051776e-03 1.160144e-01 -2.071261e-01 2.094940e-01 -1.284034e-02 2.948794e-01 7.060276e-03 | |
653 | + Transition dipole moment: 0 -> 41 -1.723190e-02 -2.688134e-02 -4.775232e-03 3.228541e-02 -4.379913e-02 -6.832555e-02 -1.213743e-02 8.206134e-02 5.481206e-04 | |
654 | + Transition dipole moment: 0 -> 42 8.340481e-01 -1.082416e-02 -7.351976e-04 8.341187e-01 2.119939e+00 -2.751228e-02 -1.868686e-03 2.120119e+00 3.730304e-01 | |
655 | + Transition dipole moment: 0 -> 43 7.419896e-01 -4.785395e-03 2.920768e-03 7.420107e-01 1.885950e+00 -1.216326e-02 7.423854e-03 1.886004e+00 3.939393e-01 | |
656 | + Transition dipole moment: 0 -> 44 -2.536515e-02 1.092614e-03 4.688362e-02 5.331659e-02 -6.447180e-02 2.777149e-03 1.191663e-01 1.355173e-01 2.119270e-03 | |
657 | + Transition dipole moment: 0 -> 45 -9.279216e-02 5.450295e-02 -4.157132e-03 1.076951e-01 -2.358542e-01 1.385327e-01 -1.056638e-02 2.737337e-01 8.680972e-03 | |
658 | + Transition dipole moment: 0 -> 46 9.919452e-03 -8.278031e-04 -2.567960e-03 1.027984e-02 2.521274e-02 -2.104066e-03 -6.527105e-03 2.612876e-02 8.050275e-05 | |
659 | + Transition dipole moment: 0 -> 47 4.892161e-02 5.852725e-04 -9.462084e-04 4.893426e-02 1.243464e-01 1.487615e-03 -2.405022e-03 1.243785e-01 1.831807e-03 | |
660 | + Transition dipole moment: 0 -> 48 7.957965e-01 -1.826851e-03 2.798816e-03 7.958035e-01 2.022713e+00 -4.643392e-03 7.113881e-03 2.022731e+00 4.863373e-01 | |
661 | + Transition dipole moment: 0 -> 49 -5.630832e-03 6.751657e-03 2.284936e-03 9.083616e-03 -1.431215e-02 1.716100e-02 5.807728e-03 2.308825e-02 6.413893e-05 | |
662 | + | |
663 | + | |
664 | + Elapsed time(omp) for the CIS = 0.033428[s]. | |
665 | 665 | ********** DONE: AM1-CIS ********** |
666 | 666 | |
667 | 667 |
@@ -672,7 +672,7 @@ geometry_end | | ||
672 | 672 | Electronic |
673 | 673 | (inc. core rep.): -1.216943e+01 -3.311496e+02 |
674 | 674 | Total: -1.216942e+01 -3.311495e+02 |
675 | - Error: 2.983714e-07 8.119164e-06 | |
675 | + Error: 2.983715e-07 8.119167e-06 | |
676 | 676 | |
677 | 677 | | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | |
678 | 678 | Atom coordinates: 0 C 7.725357e-06 3.779300e-02 -7.257540e-08 4.088083e-06 1.999920e-02 -3.840525e-08 |
@@ -708,7 +708,7 @@ geometry_end | | ||
708 | 708 | | RMS density | DIIS error | DIIS on/off | damping on/off | |
709 | 709 | SCF iter 0 4.610784e-06 0.000000e+00 |
710 | 710 | SCF iter 1 1.451265e-06 1.614795e-05 |
711 | - SCF iter 2 5.111384e-07 5.347786e-06 | |
711 | + SCF iter 2 5.111384e-07 5.347785e-06 | |
712 | 712 | |
713 | 713 | |
714 | 714 |
@@ -757,13 +757,13 @@ geometry_end | | ||
757 | 757 | Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029908e-02 |
758 | 758 | Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579965e-02 |
759 | 759 | |
760 | - Elapsed time(omp) for the SCF = 0.023342[s]. | |
760 | + Elapsed time(omp) for the SCF = 0.004561[s]. | |
761 | 761 | ********** DONE: AM1-SCF ********** |
762 | 762 | |
763 | 763 | |
764 | 764 | ********** START: AM1-CIS ********** |
765 | 765 | ----------- START: Calculation of the CIS matrix ----------- |
766 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.037801[s]. | |
766 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.026871[s]. | |
767 | 767 | ----------- DONE: Calculation of the CIS matrix ----------- |
768 | 768 | |
769 | 769 | ====== START: Direct-CIS ===== |
@@ -834,7 +834,7 @@ geometry_end | | ||
834 | 834 | Total dipole moment: 8 -2.707812e-02 -4.337193e-02 1.010790e-02 5.212023e-02 -6.882573e-02 -1.102405e-01 2.569173e-02 1.324764e-01 |
835 | 835 | Total dipole moment: 9 -4.076274e-02 -6.926920e-02 3.168697e-02 8.639379e-02 -1.036086e-01 -1.760648e-01 8.054027e-02 2.195912e-01 |
836 | 836 | Total dipole moment: 10 8.092630e-03 5.578868e-03 -2.279549e-02 2.482436e-02 2.056942e-02 1.418007e-02 -5.794036e-02 6.309723e-02 |
837 | - Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541452e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01 | |
837 | + Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541453e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459730e-05 1.697794e-01 | |
838 | 838 | Total dipole moment: 12 1.455520e-03 -2.916702e-02 -2.598370e-02 3.908947e-02 3.699563e-03 -7.413519e-02 -6.604400e-02 9.935554e-02 |
839 | 839 | Total dipole moment: 13 -1.231819e-02 -3.423802e-02 -2.658861e-03 3.648355e-02 -3.130973e-02 -8.702439e-02 -6.758152e-03 9.273196e-02 |
840 | 840 | Total dipole moment: 14 7.458388e-02 4.371318e-02 -3.601197e-02 9.365073e-02 1.895734e-01 1.111078e-01 -9.153332e-02 2.380365e-01 |
@@ -877,7 +877,7 @@ geometry_end | | ||
877 | 877 | | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | |
878 | 878 | Electronic dipole moment: 0 7.970953e-03 -2.184658e-02 5.705647e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 |
879 | 879 | Electronic dipole moment: 1 9.953496e-03 -2.222232e-02 -7.809506e-03 2.557131e-02 2.529927e-02 -5.648351e-02 -1.984979e-02 6.499580e-02 |
880 | - Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01 | |
880 | + Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175668e-02 -1.866252e-01 1.698316e-01 2.526063e-01 | |
881 | 881 | Electronic dipole moment: 3 -2.501907e-02 -4.922277e-02 3.952572e-02 6.790521e-02 -6.359215e-02 -1.251118e-01 1.004644e-01 1.725979e-01 |
882 | 882 | Electronic dipole moment: 4 1.216731e-01 5.158744e-02 3.619175e-03 1.322071e-01 3.092622e-01 1.311222e-01 9.199027e-03 3.360369e-01 |
883 | 883 | Electronic dipole moment: 5 1.165815e-02 -1.720999e-02 -1.545908e-02 2.590520e-02 2.963206e-02 -4.374343e-02 -3.929307e-02 6.584446e-02 |
@@ -893,7 +893,7 @@ geometry_end | | ||
893 | 893 | Electronic dipole moment: 15 3.682282e-02 -2.171753e-03 -7.396335e-05 3.688688e-02 9.359430e-02 -5.520048e-03 -1.879961e-04 9.375713e-02 |
894 | 894 | Electronic dipole moment: 16 -3.924654e-02 -4.818082e-02 6.735077e-03 6.250634e-02 -9.975476e-02 -1.224634e-01 1.711886e-02 1.588753e-01 |
895 | 895 | Electronic dipole moment: 17 1.820498e-03 -4.296681e-02 1.390583e-02 4.519771e-02 4.627246e-03 -1.092108e-01 3.534510e-02 1.148812e-01 |
896 | - Electronic dipole moment: 18 -2.110262e-02 -6.907494e-02 -1.159345e-01 1.365924e-01 -5.363753e-02 -1.755710e-01 -2.946763e-01 3.471834e-01 | |
896 | + Electronic dipole moment: 18 -2.110263e-02 -6.907494e-02 -1.159345e-01 1.365924e-01 -5.363753e-02 -1.755710e-01 -2.946763e-01 3.471834e-01 | |
897 | 897 | Electronic dipole moment: 19 1.024735e-01 6.603365e-02 1.716028e-02 1.231086e-01 2.604617e-01 1.678408e-01 4.361708e-02 3.129110e-01 |
898 | 898 | Electronic dipole moment: 20 -2.307983e-03 -5.372172e-02 4.405980e-02 6.951702e-02 -5.866308e-03 -1.365470e-01 1.119889e-01 1.766947e-01 |
899 | 899 | Electronic dipole moment: 21 3.700327e-02 2.902161e-02 -3.795826e-03 4.717949e-02 9.405295e-02 7.376558e-02 -9.648030e-03 1.199183e-01 |
@@ -926,59 +926,59 @@ geometry_end | | ||
926 | 926 | Electronic dipole moment: 48 -4.473328e-02 -8.799210e-02 6.079629e-02 1.159304e-01 -1.137007e-01 -2.236537e-01 1.545288e-01 2.946658e-01 |
927 | 927 | Electronic dipole moment: 49 -2.217020e-02 -1.219261e-02 -8.965566e-03 2.684322e-02 -5.635103e-02 -3.099052e-02 -2.278820e-02 6.822868e-02 |
928 | 928 | |
929 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
930 | - Transition dipole moment: 0 -> 1 -6.403590e-01 -2.928518e-01 -6.172387e-02 7.068463e-01 -1.627631e+00 -7.443553e-01 -1.568865e-01 1.796624e+00 | |
931 | - Transition dipole moment: 0 -> 2 7.702063e-02 1.176012e-01 1.419631e+00 1.426574e+00 1.957670e-01 2.989126e-01 3.608342e+00 3.625990e+00 | |
932 | - Transition dipole moment: 0 -> 3 3.105901e-01 1.277110e+00 -1.736071e-01 1.325751e+00 7.894414e-01 3.246090e+00 -4.412653e-01 3.369723e+00 | |
933 | - Transition dipole moment: 0 -> 4 9.488687e-02 2.205109e-01 1.485764e-01 2.823181e-01 2.411784e-01 5.604830e-01 3.776436e-01 7.175813e-01 | |
934 | - Transition dipole moment: 0 -> 5 1.007731e-03 6.570381e-02 -8.976855e-02 1.112493e-01 2.561397e-03 1.670025e-01 -2.281689e-01 2.827675e-01 | |
935 | - Transition dipole moment: 0 -> 6 4.893524e-02 1.450003e-02 -9.635834e-01 9.649342e-01 1.243810e-01 3.685541e-02 -2.449185e+00 2.452618e+00 | |
936 | - Transition dipole moment: 0 -> 7 2.421989e-01 -3.793368e-01 -6.122734e-01 7.598918e-01 6.156084e-01 -9.641783e-01 -1.556244e+00 1.931453e+00 | |
937 | - Transition dipole moment: 0 -> 8 9.488390e-01 -1.048528e+00 1.498058e-01 1.422023e+00 2.411709e+00 -2.665093e+00 3.807685e-01 3.614422e+00 | |
938 | - Transition dipole moment: 0 -> 9 1.429586e+00 3.274918e-01 -4.712176e-02 1.467374e+00 3.633645e+00 8.324013e-01 -1.197716e-01 3.729693e+00 | |
939 | - Transition dipole moment: 0 -> 10 2.001950e-04 -6.870956e-02 3.453658e-03 6.879659e-02 5.088450e-04 -1.746423e-01 8.778326e-03 1.748635e-01 | |
940 | - Transition dipole moment: 0 -> 11 -5.429540e-02 4.935341e-01 -4.935492e-02 4.989587e-01 -1.380052e-01 1.254439e+00 -1.254477e-01 1.268227e+00 | |
941 | - Transition dipole moment: 0 -> 12 1.538989e-02 -1.256166e-01 -1.742315e-02 1.277496e-01 3.911719e-02 -3.192857e-01 -4.428523e-02 3.247071e-01 | |
942 | - Transition dipole moment: 0 -> 13 -2.096815e-02 4.811658e-02 2.432546e-01 2.488527e-01 -5.329573e-02 1.223002e-01 6.182916e-01 6.325206e-01 | |
943 | - Transition dipole moment: 0 -> 14 4.075281e-03 3.043824e-02 -9.828699e-03 3.224435e-02 1.035833e-02 7.736631e-02 -2.498207e-02 8.195697e-02 | |
944 | - Transition dipole moment: 0 -> 15 -3.344824e-03 9.163387e-03 1.717533e-02 1.975215e-02 -8.501696e-03 2.329101e-02 4.365535e-02 5.020498e-02 | |
945 | - Transition dipole moment: 0 -> 16 -2.232176e-02 -1.477341e-02 -3.090116e-01 3.101688e-01 -5.673626e-02 -3.755028e-02 -7.854292e-01 7.883705e-01 | |
946 | - Transition dipole moment: 0 -> 17 -6.800303e-02 -3.473620e-01 3.087213e-02 3.552997e-01 -1.728465e-01 -8.829064e-01 7.846915e-02 9.030820e-01 | |
947 | - Transition dipole moment: 0 -> 18 -9.498635e-03 -4.996996e-02 -1.463144e-02 5.292731e-02 -2.414313e-02 -1.270110e-01 -3.718943e-02 1.345278e-01 | |
948 | - Transition dipole moment: 0 -> 19 2.314452e-03 5.702736e-03 -7.756313e-03 9.901428e-03 5.882750e-03 1.449491e-02 -1.971458e-02 2.516693e-02 | |
949 | - Transition dipole moment: 0 -> 20 1.049624e-01 -8.633264e-02 -2.220052e-02 1.377073e-01 2.667880e-01 -2.194357e-01 -5.642811e-02 3.500171e-01 | |
950 | - Transition dipole moment: 0 -> 21 4.079800e-03 4.599560e-03 3.234424e-04 6.156731e-03 1.036982e-02 1.169092e-02 8.221088e-04 1.564885e-02 | |
951 | - Transition dipole moment: 0 -> 22 -6.758866e-03 -1.087299e-03 -5.920309e-03 9.050666e-03 -1.717933e-02 -2.763639e-03 -1.504793e-02 2.300450e-02 | |
952 | - Transition dipole moment: 0 -> 23 -1.144591e-02 8.437513e-04 -1.294814e-03 1.154978e-02 -2.909262e-02 2.144602e-03 -3.291089e-03 2.935662e-02 | |
953 | - Transition dipole moment: 0 -> 24 -2.574004e-03 -3.344215e-04 1.184424e-02 1.212531e-02 -6.542466e-03 -8.500148e-04 3.010505e-02 3.081948e-02 | |
954 | - Transition dipole moment: 0 -> 25 -1.905393e-03 1.860536e-02 -2.412938e-02 3.052895e-02 -4.843028e-03 4.729012e-02 -6.133078e-02 7.759687e-02 | |
955 | - Transition dipole moment: 0 -> 26 -2.008059e-03 -3.631493e-04 1.221730e-02 1.238655e-02 -5.103979e-03 -9.230337e-04 3.105329e-02 3.148348e-02 | |
956 | - Transition dipole moment: 0 -> 27 2.834197e-03 1.884958e-02 -6.947299e-03 2.028804e-02 7.203812e-03 4.791087e-02 -1.765828e-02 5.156706e-02 | |
957 | - Transition dipole moment: 0 -> 28 2.006223e-01 -3.607901e-01 -9.242050e-02 4.230371e-01 5.099312e-01 -9.170371e-01 -2.349095e-01 1.075253e+00 | |
958 | - Transition dipole moment: 0 -> 29 2.019368e-02 -3.101806e-02 2.146470e-01 2.178147e-01 5.132723e-02 -7.884006e-02 5.455785e-01 5.536299e-01 | |
959 | - Transition dipole moment: 0 -> 30 -1.127395e-02 8.519776e-03 -7.079818e-01 7.081228e-01 -2.865553e-02 2.165511e-02 -1.799511e+00 1.799869e+00 | |
960 | - Transition dipole moment: 0 -> 31 -1.607945e-02 4.081191e-03 4.734593e-02 5.016814e-02 -4.086990e-02 1.037336e-02 1.203414e-01 1.275147e-01 | |
961 | - Transition dipole moment: 0 -> 32 -1.149502e-01 -3.517884e-01 -2.381477e-02 3.708581e-01 -2.921742e-01 -8.941571e-01 -6.053113e-02 9.426275e-01 | |
962 | - Transition dipole moment: 0 -> 33 -2.617082e-02 -6.938863e-02 4.298159e-02 8.571529e-02 -6.651961e-02 -1.763683e-01 1.092483e-01 2.178666e-01 | |
963 | - Transition dipole moment: 0 -> 34 7.633222e-04 -5.911730e-02 5.238137e-01 5.271397e-01 1.940172e-03 -1.502612e-01 1.331402e+00 1.339856e+00 | |
964 | - Transition dipole moment: 0 -> 35 3.884742e-02 7.293932e-01 2.201590e-02 7.307587e-01 9.874030e-02 1.853933e+00 5.595884e-02 1.857404e+00 | |
965 | - Transition dipole moment: 0 -> 36 6.167564e-03 -9.244275e-04 -1.950404e-03 6.534332e-03 1.567639e-02 -2.349661e-03 -4.957433e-03 1.660862e-02 | |
966 | - Transition dipole moment: 0 -> 37 8.286081e-03 1.557214e-03 -5.828579e-04 8.451259e-03 2.106112e-02 3.958044e-03 -1.481477e-03 2.148096e-02 | |
967 | - Transition dipole moment: 0 -> 38 -1.194697e-02 6.249528e-03 3.443411e-03 1.391560e-02 -3.036618e-02 1.588472e-02 8.752280e-03 3.536992e-02 | |
968 | - Transition dipole moment: 0 -> 39 -2.026413e-02 5.543267e-03 9.944804e-02 1.016429e-01 -5.150628e-02 1.408958e-02 2.527718e-01 2.583505e-01 | |
969 | - Transition dipole moment: 0 -> 40 -8.144368e-02 8.239234e-02 -5.052892e-03 1.159616e-01 -2.070092e-01 2.094205e-01 -1.284317e-02 2.947452e-01 | |
970 | - Transition dipole moment: 0 -> 41 -1.716766e-02 -2.691478e-02 -4.775384e-03 3.227907e-02 -4.363586e-02 -6.841056e-02 -1.213782e-02 8.204523e-02 | |
971 | - Transition dipole moment: 0 -> 42 8.340174e-01 -1.081953e-02 -7.342526e-04 8.340879e-01 2.119861e+00 -2.750051e-02 -1.866284e-03 2.120040e+00 | |
972 | - Transition dipole moment: 0 -> 43 7.419797e-01 -4.783800e-03 2.921056e-03 7.420009e-01 1.885925e+00 -1.215921e-02 7.424585e-03 1.885979e+00 | |
973 | - Transition dipole moment: 0 -> 44 -2.535813e-02 1.091461e-03 4.688021e-02 5.331022e-02 -6.445395e-02 2.774218e-03 1.191576e-01 1.355011e-01 | |
974 | - Transition dipole moment: 0 -> 45 -9.274955e-02 5.449524e-02 -4.155975e-03 1.076545e-01 -2.357459e-01 1.385131e-01 -1.056344e-02 2.736304e-01 | |
975 | - Transition dipole moment: 0 -> 46 9.912743e-03 -8.280029e-04 -2.568563e-03 1.027354e-02 2.519569e-02 -2.104574e-03 -6.528637e-03 2.611273e-02 | |
976 | - Transition dipole moment: 0 -> 47 4.885281e-02 5.864832e-04 -9.461508e-04 4.886549e-02 1.241715e-01 1.490692e-03 -2.404876e-03 1.242037e-01 | |
977 | - Transition dipole moment: 0 -> 48 7.957732e-01 -1.828358e-03 2.798871e-03 7.957802e-01 2.022654e+00 -4.647223e-03 7.114022e-03 2.022672e+00 | |
978 | - Transition dipole moment: 0 -> 49 -5.630741e-03 6.748356e-03 2.283548e-03 9.080757e-03 -1.431192e-02 1.715261e-02 5.804200e-03 2.308099e-02 | |
979 | - | |
980 | - | |
981 | - Elapsed time(omp) for the CIS = 0.048003[s]. | |
929 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
930 | + Transition dipole moment: 0 -> 1 -6.403590e-01 -2.928518e-01 -6.172387e-02 7.068463e-01 -1.627631e+00 -7.443553e-01 -1.568865e-01 1.796624e+00 9.689985e-02 | |
931 | + Transition dipole moment: 0 -> 2 7.702063e-02 1.176012e-01 1.419631e+00 1.426574e+00 1.957670e-01 2.989126e-01 3.608342e+00 3.625990e+00 4.173356e-01 | |
932 | + Transition dipole moment: 0 -> 3 3.105901e-01 1.277110e+00 -1.736071e-01 1.325751e+00 7.894414e-01 3.246090e+00 -4.412653e-01 3.369723e+00 3.649492e-01 | |
933 | + Transition dipole moment: 0 -> 4 9.488687e-02 2.205109e-01 1.485764e-01 2.823181e-01 2.411784e-01 5.604830e-01 3.776436e-01 7.175813e-01 1.661250e-02 | |
934 | + Transition dipole moment: 0 -> 5 1.007731e-03 6.570381e-02 -8.976855e-02 1.112493e-01 2.561397e-03 1.670025e-01 -2.281689e-01 2.827675e-01 2.622880e-03 | |
935 | + Transition dipole moment: 0 -> 6 4.893524e-02 1.450003e-02 -9.635834e-01 9.649342e-01 1.243810e-01 3.685541e-02 -2.449185e+00 2.452618e+00 1.975935e-01 | |
936 | + Transition dipole moment: 0 -> 7 2.421989e-01 -3.793368e-01 -6.122734e-01 7.598918e-01 6.156084e-01 -9.641783e-01 -1.556244e+00 1.931453e+00 1.247353e-01 | |
937 | + Transition dipole moment: 0 -> 8 9.488390e-01 -1.048528e+00 1.498058e-01 1.422023e+00 2.411709e+00 -2.665093e+00 3.807685e-01 3.614422e+00 4.392347e-01 | |
938 | + Transition dipole moment: 0 -> 9 1.429586e+00 3.274918e-01 -4.712176e-02 1.467374e+00 3.633645e+00 8.324013e-01 -1.197716e-01 3.729693e+00 4.708035e-01 | |
939 | + Transition dipole moment: 0 -> 10 2.001950e-04 -6.870956e-02 3.453658e-03 6.879659e-02 5.088450e-04 -1.746423e-01 8.778326e-03 1.748635e-01 1.046411e-03 | |
940 | + Transition dipole moment: 0 -> 11 -5.429540e-02 4.935341e-01 -4.935492e-02 4.989587e-01 -1.380052e-01 1.254439e+00 -1.254477e-01 1.268227e+00 5.687448e-02 | |
941 | + Transition dipole moment: 0 -> 12 1.538989e-02 -1.256166e-01 -1.742315e-02 1.277496e-01 3.911719e-02 -3.192857e-01 -4.428523e-02 3.247071e-01 3.750464e-03 | |
942 | + Transition dipole moment: 0 -> 13 -2.096815e-02 4.811658e-02 2.432546e-01 2.488527e-01 -5.329573e-02 1.223002e-01 6.182916e-01 6.325206e-01 1.433416e-02 | |
943 | + Transition dipole moment: 0 -> 14 4.075281e-03 3.043824e-02 -9.828699e-03 3.224435e-02 1.035833e-02 7.736631e-02 -2.498207e-02 8.195697e-02 2.507549e-04 | |
944 | + Transition dipole moment: 0 -> 15 -3.344824e-03 9.163387e-03 1.717533e-02 1.975215e-02 -8.501696e-03 2.329101e-02 4.365535e-02 5.020498e-02 9.475573e-05 | |
945 | + Transition dipole moment: 0 -> 16 -2.232176e-02 -1.477341e-02 -3.090116e-01 3.101688e-01 -5.673626e-02 -3.755028e-02 -7.854292e-01 7.883705e-01 2.360074e-02 | |
946 | + Transition dipole moment: 0 -> 17 -6.800303e-02 -3.473620e-01 3.087213e-02 3.552997e-01 -1.728465e-01 -8.829064e-01 7.846915e-02 9.030820e-01 3.162509e-02 | |
947 | + Transition dipole moment: 0 -> 18 -9.498635e-03 -4.996996e-02 -1.463144e-02 5.292731e-02 -2.414313e-02 -1.270110e-01 -3.718943e-02 1.345278e-01 7.067648e-04 | |
948 | + Transition dipole moment: 0 -> 19 2.314452e-03 5.702736e-03 -7.756313e-03 9.901428e-03 5.882750e-03 1.449491e-02 -1.971458e-02 2.516693e-02 2.498730e-05 | |
949 | + Transition dipole moment: 0 -> 20 1.049624e-01 -8.633264e-02 -2.220052e-02 1.377073e-01 2.667880e-01 -2.194357e-01 -5.642811e-02 3.500171e-01 4.966088e-03 | |
950 | + Transition dipole moment: 0 -> 21 4.079800e-03 4.599560e-03 3.234424e-04 6.156731e-03 1.036982e-02 1.169092e-02 8.221088e-04 1.564885e-02 1.033434e-05 | |
951 | + Transition dipole moment: 0 -> 22 -6.758866e-03 -1.087299e-03 -5.920309e-03 9.050666e-03 -1.717933e-02 -2.763639e-03 -1.504793e-02 2.300450e-02 2.334611e-05 | |
952 | + Transition dipole moment: 0 -> 23 -1.144591e-02 8.437513e-04 -1.294814e-03 1.154978e-02 -2.909262e-02 2.144602e-03 -3.291089e-03 2.935662e-02 3.847445e-05 | |
953 | + Transition dipole moment: 0 -> 24 -2.574004e-03 -3.344215e-04 1.184424e-02 1.212531e-02 -6.542466e-03 -8.500148e-04 3.010505e-02 3.081948e-02 4.516056e-05 | |
954 | + Transition dipole moment: 0 -> 25 -1.905393e-03 1.860536e-02 -2.412938e-02 3.052895e-02 -4.843028e-03 4.729012e-02 -6.133078e-02 7.759687e-02 2.885994e-04 | |
955 | + Transition dipole moment: 0 -> 26 -2.008059e-03 -3.631493e-04 1.221730e-02 1.238655e-02 -5.103979e-03 -9.230337e-04 3.105329e-02 3.148348e-02 4.769321e-05 | |
956 | + Transition dipole moment: 0 -> 27 2.834197e-03 1.884958e-02 -6.947299e-03 2.028804e-02 7.203812e-03 4.791087e-02 -1.765828e-02 5.156706e-02 1.293775e-04 | |
957 | + Transition dipole moment: 0 -> 28 2.006223e-01 -3.607901e-01 -9.242050e-02 4.230371e-01 5.099312e-01 -9.170371e-01 -2.349095e-01 1.075253e+00 5.764470e-02 | |
958 | + Transition dipole moment: 0 -> 29 2.019368e-02 -3.101806e-02 2.146470e-01 2.178147e-01 5.132723e-02 -7.884006e-02 5.455785e-01 5.536299e-01 1.540453e-02 | |
959 | + Transition dipole moment: 0 -> 30 -1.127395e-02 8.519776e-03 -7.079818e-01 7.081228e-01 -2.865553e-02 2.165511e-02 -1.799511e+00 1.799869e+00 1.637378e-01 | |
960 | + Transition dipole moment: 0 -> 31 -1.607945e-02 4.081191e-03 4.734593e-02 5.016814e-02 -4.086990e-02 1.037336e-02 1.203414e-01 1.275147e-01 8.299677e-04 | |
961 | + Transition dipole moment: 0 -> 32 -1.149502e-01 -3.517884e-01 -2.381477e-02 3.708581e-01 -2.921742e-01 -8.941571e-01 -6.053113e-02 9.426275e-01 4.537858e-02 | |
962 | + Transition dipole moment: 0 -> 33 -2.617082e-02 -6.938863e-02 4.298159e-02 8.571529e-02 -6.651961e-02 -1.763683e-01 1.092483e-01 2.178666e-01 2.450365e-03 | |
963 | + Transition dipole moment: 0 -> 34 7.633222e-04 -5.911730e-02 5.238137e-01 5.271397e-01 1.940172e-03 -1.502612e-01 1.331402e+00 1.339856e+00 9.377348e-02 | |
964 | + Transition dipole moment: 0 -> 35 3.884742e-02 7.293932e-01 2.201590e-02 7.307587e-01 9.874030e-02 1.853933e+00 5.595884e-02 1.857404e+00 1.813481e-01 | |
965 | + Transition dipole moment: 0 -> 36 6.167564e-03 -9.244275e-04 -1.950404e-03 6.534332e-03 1.567639e-02 -2.349661e-03 -4.957433e-03 1.660862e-02 2.144938e-05 | |
966 | + Transition dipole moment: 0 -> 37 8.286081e-03 1.557214e-03 -5.828579e-04 8.451259e-03 2.106112e-02 3.958044e-03 -1.481477e-03 2.148096e-02 3.601125e-05 | |
967 | + Transition dipole moment: 0 -> 38 -1.194697e-02 6.249528e-03 3.443411e-03 1.391560e-02 -3.036618e-02 1.588472e-02 8.752280e-03 3.536992e-02 9.874293e-05 | |
968 | + Transition dipole moment: 0 -> 39 -2.026413e-02 5.543267e-03 9.944804e-02 1.016429e-01 -5.150628e-02 1.408958e-02 2.527718e-01 2.583505e-01 5.394812e-03 | |
969 | + Transition dipole moment: 0 -> 40 -8.144368e-02 8.239234e-02 -5.052892e-03 1.159616e-01 -2.070092e-01 2.094205e-01 -1.284317e-02 2.947452e-01 7.053623e-03 | |
970 | + Transition dipole moment: 0 -> 41 -1.716766e-02 -2.691478e-02 -4.775384e-03 3.227907e-02 -4.363586e-02 -6.841056e-02 -1.213782e-02 8.204523e-02 5.478847e-04 | |
971 | + Transition dipole moment: 0 -> 42 8.340174e-01 -1.081953e-02 -7.342526e-04 8.340879e-01 2.119861e+00 -2.750051e-02 -1.866284e-03 2.120040e+00 3.729898e-01 | |
972 | + Transition dipole moment: 0 -> 43 7.419797e-01 -4.783800e-03 2.921056e-03 7.420009e-01 1.885925e+00 -1.215921e-02 7.424585e-03 1.885979e+00 3.939221e-01 | |
973 | + Transition dipole moment: 0 -> 44 -2.535813e-02 1.091461e-03 4.688021e-02 5.331022e-02 -6.445395e-02 2.774218e-03 1.191576e-01 1.355011e-01 2.118709e-03 | |
974 | + Transition dipole moment: 0 -> 45 -9.274955e-02 5.449524e-02 -4.155975e-03 1.076545e-01 -2.357459e-01 1.385131e-01 -1.056344e-02 2.736304e-01 8.674182e-03 | |
975 | + Transition dipole moment: 0 -> 46 9.912743e-03 -8.280029e-04 -2.568563e-03 1.027354e-02 2.519569e-02 -2.104574e-03 -6.528637e-03 2.611273e-02 8.040216e-05 | |
976 | + Transition dipole moment: 0 -> 47 4.885281e-02 5.864832e-04 -9.461508e-04 4.886549e-02 1.241715e-01 1.490692e-03 -2.404876e-03 1.242037e-01 1.826619e-03 | |
977 | + Transition dipole moment: 0 -> 48 7.957732e-01 -1.828358e-03 2.798871e-03 7.957802e-01 2.022654e+00 -4.647223e-03 7.114022e-03 2.022672e+00 4.862954e-01 | |
978 | + Transition dipole moment: 0 -> 49 -5.630741e-03 6.748356e-03 2.283548e-03 9.080757e-03 -1.431192e-02 1.715261e-02 5.804200e-03 2.308099e-02 6.409689e-05 | |
979 | + | |
980 | + | |
981 | + Elapsed time(omp) for the CIS = 0.033309[s]. | |
982 | 982 | ********** DONE: AM1-CIS ********** |
983 | 983 | |
984 | 984 |
@@ -989,7 +989,7 @@ geometry_end | | ||
989 | 989 | Electronic |
990 | 990 | (inc. core rep.): -1.216945e+01 -3.311501e+02 |
991 | 991 | Total: -1.216942e+01 -3.311495e+02 |
992 | - Error: 2.946238e-07 8.017187e-06 | |
992 | + Error: 2.946198e-07 8.017076e-06 | |
993 | 993 | |
994 | 994 | | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | |
995 | 995 | Atom coordinates: 0 C 3.089896e-05 3.778845e-02 -2.902924e-07 1.635103e-05 1.999679e-02 -1.536161e-07 |
@@ -1024,8 +1024,8 @@ geometry_end | | ||
1024 | 1024 | ********** START: AM1-SCF ********** |
1025 | 1025 | | RMS density | DIIS error | DIIS on/off | damping on/off | |
1026 | 1026 | SCF iter 0 7.605619e-06 0.000000e+00 |
1027 | - SCF iter 1 2.394681e-06 2.665929e-05 | |
1028 | - SCF iter 2 8.436840e-07 8.833903e-06 | |
1027 | + SCF iter 1 2.394682e-06 2.665929e-05 | |
1028 | + SCF iter 2 8.436841e-07 8.833904e-06 | |
1029 | 1029 | |
1030 | 1030 | |
1031 | 1031 |
@@ -1074,13 +1074,13 @@ geometry_end | | ||
1074 | 1074 | Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029949e-02 |
1075 | 1075 | Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580089e-02 |
1076 | 1076 | |
1077 | - Elapsed time(omp) for the SCF = 0.023195[s]. | |
1077 | + Elapsed time(omp) for the SCF = 0.004442[s]. | |
1078 | 1078 | ********** DONE: AM1-SCF ********** |
1079 | 1079 | |
1080 | 1080 | |
1081 | 1081 | ********** START: AM1-CIS ********** |
1082 | 1082 | ----------- START: Calculation of the CIS matrix ----------- |
1083 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.038188[s]. | |
1083 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.029010[s]. | |
1084 | 1084 | ----------- DONE: Calculation of the CIS matrix ----------- |
1085 | 1085 | |
1086 | 1086 | ====== START: Direct-CIS ===== |
@@ -1151,7 +1151,7 @@ geometry_end | | ||
1151 | 1151 | Total dipole moment: 8 -2.691144e-02 -4.313278e-02 9.961015e-03 5.180621e-02 -6.840206e-02 -1.096326e-01 2.531838e-02 1.316783e-01 |
1152 | 1152 | Total dipole moment: 9 -4.092099e-02 -6.950002e-02 3.205459e-02 8.678869e-02 -1.040108e-01 -1.766515e-01 8.147466e-02 2.205949e-01 |
1153 | 1153 | Total dipole moment: 10 8.151589e-03 5.593078e-03 -2.284285e-02 2.489030e-02 2.071928e-02 1.421619e-02 -5.806075e-02 6.326484e-02 |
1154 | - Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01 | |
1154 | + Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204087e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060486e-06 1.696044e-01 | |
1155 | 1155 | Total dipole moment: 12 1.507253e-03 -2.908818e-02 -2.597531e-02 3.902705e-02 3.831056e-03 -7.393478e-02 -6.602266e-02 9.919688e-02 |
1156 | 1156 | Total dipole moment: 13 -1.226980e-02 -3.422576e-02 -2.607696e-03 3.645203e-02 -3.118674e-02 -8.699321e-02 -6.628102e-03 9.265184e-02 |
1157 | 1157 | Total dipole moment: 14 7.459945e-02 4.377328e-02 -3.608960e-02 9.372106e-02 1.896129e-01 1.112606e-01 -9.173063e-02 2.382152e-01 |
@@ -1200,7 +1200,7 @@ geometry_end | | ||
1200 | 1200 | Electronic dipole moment: 5 1.156941e-02 -1.724883e-02 -1.543275e-02 2.587553e-02 2.940651e-02 -4.384217e-02 -3.922614e-02 6.576906e-02 |
1201 | 1201 | Electronic dipole moment: 6 8.819757e-02 -5.767154e-03 1.357389e-02 8.942216e-02 2.241759e-01 -1.465865e-02 3.450138e-02 2.272885e-01 |
1202 | 1202 | Electronic dipole moment: 7 1.838006e-02 -2.001012e-02 9.134150e-04 2.718576e-02 4.671745e-02 -5.086065e-02 2.321670e-03 6.909932e-02 |
1203 | - Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 | |
1203 | + Electronic dipole moment: 8 7.464425e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 | |
1204 | 1204 | Electronic dipole moment: 9 -1.326311e-02 -5.822120e-02 4.619249e-02 7.549413e-02 -3.371146e-02 -1.479836e-01 1.174096e-01 1.918870e-01 |
1205 | 1205 | Electronic dipole moment: 10 3.580947e-02 1.687190e-02 -8.704952e-03 4.053092e-02 9.101861e-02 4.288410e-02 -2.212579e-02 1.030193e-01 |
1206 | 1206 | Electronic dipole moment: 11 -1.128726e-02 -4.290453e-02 1.413670e-02 4.656229e-02 -2.868936e-02 -1.090525e-01 3.593191e-02 1.183496e-01 |
@@ -1231,7 +1231,7 @@ geometry_end | | ||
1231 | 1231 | Electronic dipole moment: 36 -3.832259e-02 -4.757458e-02 -3.060081e-02 6.832548e-02 -9.740633e-02 -1.209225e-01 -7.777952e-02 1.736661e-01 |
1232 | 1232 | Electronic dipole moment: 37 3.501721e-02 -4.786109e-02 -4.797270e-03 5.949708e-02 8.900488e-02 -1.216508e-01 -1.219345e-02 1.512265e-01 |
1233 | 1233 | Electronic dipole moment: 38 3.338822e-02 -5.495820e-02 2.665053e-02 6.960911e-02 8.486441e-02 -1.396898e-01 6.773890e-02 1.769287e-01 |
1234 | - Electronic dipole moment: 39 6.082889e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01 | |
1234 | + Electronic dipole moment: 39 6.082890e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01 | |
1235 | 1235 | Electronic dipole moment: 40 7.262654e-02 -1.527074e-03 5.174880e-02 8.919015e-02 1.845983e-01 -3.881435e-03 1.315323e-01 2.266988e-01 |
1236 | 1236 | Electronic dipole moment: 41 6.264126e-02 -1.879652e-02 5.728924e-02 8.694420e-02 1.592182e-01 -4.777599e-02 1.456147e-01 2.209902e-01 |
1237 | 1237 | Electronic dipole moment: 42 4.714685e-02 1.452094e-02 -1.133675e-03 4.934540e-02 1.198354e-01 3.690856e-02 -2.881514e-03 1.254235e-01 |
@@ -1243,59 +1243,59 @@ geometry_end | | ||
1243 | 1243 | Electronic dipole moment: 48 -4.471492e-02 -8.800352e-02 6.086389e-02 1.159675e-01 -1.136540e-01 -2.236827e-01 1.547006e-01 2.947600e-01 |
1244 | 1244 | Electronic dipole moment: 49 -2.202950e-02 -1.213828e-02 -8.965900e-03 2.670251e-02 -5.599340e-02 -3.085245e-02 -2.278905e-02 6.787102e-02 |
1245 | 1245 | |
1246 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
1247 | - Transition dipole moment: 0 -> 1 -6.407394e-01 -2.926889e-01 -6.167849e-02 7.071195e-01 -1.628597e+00 -7.439412e-01 -1.567711e-01 1.797319e+00 | |
1248 | - Transition dipole moment: 0 -> 2 7.678245e-02 1.175819e-01 1.420497e+00 1.427422e+00 1.951616e-01 2.988635e-01 3.610545e+00 3.628146e+00 | |
1249 | - Transition dipole moment: 0 -> 3 3.095690e-01 1.278104e+00 -1.737228e-01 1.326485e+00 7.868461e-01 3.248617e+00 -4.415595e-01 3.371590e+00 | |
1250 | - Transition dipole moment: 0 -> 4 9.477469e-02 2.213382e-01 1.494428e-01 2.833831e-01 2.408933e-01 5.625856e-01 3.798459e-01 7.202881e-01 | |
1251 | - Transition dipole moment: 0 -> 5 9.664048e-04 6.561447e-02 -8.815326e-02 1.098963e-01 2.456357e-03 1.667754e-01 -2.240633e-01 2.793285e-01 | |
1252 | - Transition dipole moment: 0 -> 6 4.884495e-02 1.474284e-02 -9.618448e-01 9.631971e-01 1.241515e-01 3.747256e-02 -2.444766e+00 2.448203e+00 | |
1253 | - Transition dipole moment: 0 -> 7 2.397614e-01 -3.766689e-01 -6.134783e-01 7.587626e-01 6.094129e-01 -9.573970e-01 -1.559307e+00 1.928582e+00 | |
1254 | - Transition dipole moment: 0 -> 8 9.433273e-01 -1.049849e+00 1.488070e-01 1.419223e+00 2.397699e+00 -2.668451e+00 3.782298e-01 3.607305e+00 | |
1255 | - Transition dipole moment: 0 -> 9 1.433801e+00 3.229476e-01 -4.667637e-02 1.470463e+00 3.644360e+00 8.208512e-01 -1.186395e-01 3.737544e+00 | |
1256 | - Transition dipole moment: 0 -> 10 2.335316e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935782e-04 -1.741482e-01 8.686809e-03 1.743658e-01 | |
1257 | - Transition dipole moment: 0 -> 11 -5.449401e-02 4.933806e-01 -4.936700e-02 4.988298e-01 -1.385100e-01 1.254049e+00 -1.254784e-01 1.267899e+00 | |
1258 | - Transition dipole moment: 0 -> 12 1.544301e-02 -1.255808e-01 -1.746452e-02 1.277264e-01 3.925223e-02 -3.191947e-01 -4.439040e-02 3.246483e-01 | |
1259 | - Transition dipole moment: 0 -> 13 -2.103872e-02 4.814985e-02 2.431108e-01 2.487245e-01 -5.347511e-02 1.223847e-01 6.179261e-01 6.321948e-01 | |
1260 | - Transition dipole moment: 0 -> 14 4.071791e-03 3.036448e-02 -9.803435e-03 3.216658e-02 1.034946e-02 7.717884e-02 -2.491785e-02 8.175930e-02 | |
1261 | - Transition dipole moment: 0 -> 15 -3.348510e-03 9.159520e-03 1.713572e-02 1.971655e-02 -8.511065e-03 2.328118e-02 4.355466e-02 5.011447e-02 | |
1262 | - Transition dipole moment: 0 -> 16 -2.232833e-02 -1.478461e-02 -3.093591e-01 3.105161e-01 -5.675298e-02 -3.757875e-02 -7.863127e-01 7.892532e-01 | |
1263 | - Transition dipole moment: 0 -> 17 -6.804685e-02 -3.477003e-01 3.087304e-02 3.556388e-01 -1.729579e-01 -8.837661e-01 7.847147e-02 9.039440e-01 | |
1264 | - Transition dipole moment: 0 -> 18 -9.461267e-03 -4.979544e-02 -1.463252e-02 5.275616e-02 -2.404815e-02 -1.265674e-01 -3.719217e-02 1.340928e-01 | |
1265 | - Transition dipole moment: 0 -> 19 2.309361e-03 5.722740e-03 -7.761688e-03 9.915982e-03 5.869811e-03 1.454576e-02 -1.972825e-02 2.520392e-02 | |
1266 | - Transition dipole moment: 0 -> 20 1.048926e-01 -8.627913e-02 -2.219761e-02 1.376201e-01 2.666105e-01 -2.192997e-01 -5.642071e-02 3.497954e-01 | |
1267 | - Transition dipole moment: 0 -> 21 4.069758e-03 4.597139e-03 3.245620e-04 6.148330e-03 1.034429e-02 1.168476e-02 8.249546e-04 1.562750e-02 | |
1268 | - Transition dipole moment: 0 -> 22 -6.757787e-03 -1.087198e-03 -5.919674e-03 9.049432e-03 -1.717658e-02 -2.763382e-03 -1.504631e-02 2.300137e-02 | |
1269 | - Transition dipole moment: 0 -> 23 -1.144670e-02 8.411930e-04 -1.294816e-03 1.155037e-02 -2.909461e-02 2.138100e-03 -3.291094e-03 2.935811e-02 | |
1270 | - Transition dipole moment: 0 -> 24 -2.571478e-03 -3.464919e-04 1.183117e-02 1.211235e-02 -6.536045e-03 -8.806947e-04 3.007184e-02 3.078654e-02 | |
1271 | - Transition dipole moment: 0 -> 25 -1.903349e-03 1.860544e-02 -2.412518e-02 3.052555e-02 -4.837833e-03 4.729031e-02 -6.132010e-02 7.758823e-02 | |
1272 | - Transition dipole moment: 0 -> 26 -2.007910e-03 -3.763327e-04 1.218698e-02 1.235701e-02 -5.103598e-03 -9.565425e-04 3.097621e-02 3.140840e-02 | |
1273 | - Transition dipole moment: 0 -> 27 2.833863e-03 1.880748e-02 -6.939512e-03 2.024621e-02 7.202963e-03 4.780386e-02 -1.763848e-02 5.146074e-02 | |
1274 | - Transition dipole moment: 0 -> 28 2.006292e-01 -3.608250e-01 -9.240017e-02 4.230656e-01 5.099486e-01 -9.171257e-01 -2.348579e-01 1.075326e+00 | |
1275 | - Transition dipole moment: 0 -> 29 2.019116e-02 -3.101393e-02 2.144750e-01 2.176443e-01 5.132082e-02 -7.882956e-02 5.451411e-01 5.531968e-01 | |
1276 | - Transition dipole moment: 0 -> 30 -1.127328e-02 8.509827e-03 -7.080947e-01 7.082356e-01 -2.865382e-02 2.162983e-02 -1.799798e+00 1.800156e+00 | |
1277 | - Transition dipole moment: 0 -> 31 -1.589139e-02 4.632982e-03 4.721805e-02 5.003544e-02 -4.039190e-02 1.177587e-02 1.200163e-01 1.271774e-01 | |
1278 | - Transition dipole moment: 0 -> 32 -1.149870e-01 -3.520250e-01 -2.369467e-02 3.710863e-01 -2.922678e-01 -8.947586e-01 -6.022586e-02 9.432076e-01 | |
1279 | - Transition dipole moment: 0 -> 33 -2.614863e-02 -6.934440e-02 4.294003e-02 8.565188e-02 -6.646321e-02 -1.762559e-01 1.091427e-01 2.177054e-01 | |
1280 | - Transition dipole moment: 0 -> 34 7.598812e-04 -5.916519e-02 5.238242e-01 5.271555e-01 1.931426e-03 -1.503830e-01 1.331429e+00 1.339896e+00 | |
1281 | - Transition dipole moment: 0 -> 35 3.882114e-02 7.293350e-01 2.204828e-02 7.307002e-01 9.867352e-02 1.853785e+00 5.604115e-02 1.857255e+00 | |
1282 | - Transition dipole moment: 0 -> 36 6.161437e-03 -9.249359e-04 -1.946043e-03 6.527319e-03 1.566081e-02 -2.350953e-03 -4.946348e-03 1.659079e-02 | |
1283 | - Transition dipole moment: 0 -> 37 8.278937e-03 1.554952e-03 -5.856182e-04 8.444029e-03 2.104296e-02 3.952295e-03 -1.488493e-03 2.146259e-02 | |
1284 | - Transition dipole moment: 0 -> 38 -1.193448e-02 6.247596e-03 3.441483e-03 1.390353e-02 -3.033443e-02 1.587981e-02 8.747380e-03 3.533925e-02 | |
1285 | - Transition dipole moment: 0 -> 39 -2.025361e-02 5.539421e-03 9.941805e-02 1.016112e-01 -5.147955e-02 1.407981e-02 2.526955e-01 2.582700e-01 | |
1286 | - Transition dipole moment: 0 -> 40 -8.136619e-02 8.234408e-02 -5.054430e-03 1.158730e-01 -2.068123e-01 2.092978e-01 -1.284708e-02 2.945199e-01 | |
1287 | - Transition dipole moment: 0 -> 41 -1.706292e-02 -2.696900e-02 -4.775249e-03 3.226876e-02 -4.336962e-02 -6.854837e-02 -1.213748e-02 8.201903e-02 | |
1288 | - Transition dipole moment: 0 -> 42 8.339661e-01 -1.081240e-02 -7.327408e-04 8.340365e-01 2.119731e+00 -2.748238e-02 -1.862442e-03 2.119910e+00 | |
1289 | - Transition dipole moment: 0 -> 43 7.419642e-01 -4.781177e-03 2.921555e-03 7.419854e-01 1.885885e+00 -1.215254e-02 7.425853e-03 1.885939e+00 | |
1290 | - Transition dipole moment: 0 -> 44 -2.534637e-02 1.089563e-03 4.687493e-02 5.329996e-02 -6.442406e-02 2.769394e-03 1.191442e-01 1.354750e-01 | |
1291 | - Transition dipole moment: 0 -> 45 -9.267851e-02 5.448268e-02 -4.154045e-03 1.075868e-01 -2.355653e-01 1.384812e-01 -1.055853e-02 2.734585e-01 | |
1292 | - Transition dipole moment: 0 -> 46 9.900513e-03 -8.284270e-04 -2.570155e-03 1.026217e-02 2.516460e-02 -2.105652e-03 -6.532685e-03 2.608384e-02 | |
1293 | - Transition dipole moment: 0 -> 47 4.873400e-02 5.880298e-04 -9.460858e-04 4.874673e-02 1.238695e-01 1.494623e-03 -2.404711e-03 1.239019e-01 | |
1294 | - Transition dipole moment: 0 -> 48 7.957341e-01 -1.831051e-03 2.798948e-03 7.957411e-01 2.022555e+00 -4.654068e-03 7.114218e-03 2.022573e+00 | |
1295 | - Transition dipole moment: 0 -> 49 -5.628017e-03 6.742993e-03 2.281331e-03 9.074525e-03 -1.430500e-02 1.713898e-02 5.798567e-03 2.306515e-02 | |
1296 | - | |
1297 | - | |
1298 | - Elapsed time(omp) for the CIS = 0.048330[s]. | |
1246 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
1247 | + Transition dipole moment: 0 -> 1 -6.407394e-01 -2.926889e-01 -6.167849e-02 7.071195e-01 -1.628597e+00 -7.439412e-01 -1.567711e-01 1.797319e+00 9.696874e-02 | |
1248 | + Transition dipole moment: 0 -> 2 7.678245e-02 1.175819e-01 1.420497e+00 1.427422e+00 1.951616e-01 2.988635e-01 3.610545e+00 3.628146e+00 4.178156e-01 | |
1249 | + Transition dipole moment: 0 -> 3 3.095690e-01 1.278104e+00 -1.737228e-01 1.326485e+00 7.868461e-01 3.248617e+00 -4.415595e-01 3.371590e+00 3.653371e-01 | |
1250 | + Transition dipole moment: 0 -> 4 9.477469e-02 2.213382e-01 1.494428e-01 2.833831e-01 2.408933e-01 5.625856e-01 3.798459e-01 7.202881e-01 1.673723e-02 | |
1251 | + Transition dipole moment: 0 -> 5 9.664048e-04 6.561447e-02 -8.815326e-02 1.098963e-01 2.456357e-03 1.667754e-01 -2.240633e-01 2.793285e-01 2.559325e-03 | |
1252 | + Transition dipole moment: 0 -> 6 4.884495e-02 1.474284e-02 -9.618448e-01 9.631971e-01 1.241515e-01 3.747256e-02 -2.444766e+00 2.448203e+00 1.968735e-01 | |
1253 | + Transition dipole moment: 0 -> 7 2.397614e-01 -3.766689e-01 -6.134783e-01 7.587626e-01 6.094129e-01 -9.573970e-01 -1.559307e+00 1.928582e+00 1.243568e-01 | |
1254 | + Transition dipole moment: 0 -> 8 9.433273e-01 -1.049849e+00 1.488070e-01 1.419223e+00 2.397699e+00 -2.668451e+00 3.782298e-01 3.607305e+00 4.374961e-01 | |
1255 | + Transition dipole moment: 0 -> 9 1.433801e+00 3.229476e-01 -4.667637e-02 1.470463e+00 3.644360e+00 8.208512e-01 -1.186395e-01 3.737544e+00 4.727945e-01 | |
1256 | + Transition dipole moment: 0 -> 10 2.335316e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935782e-04 -1.741482e-01 8.686809e-03 1.743658e-01 1.040430e-03 | |
1257 | + Transition dipole moment: 0 -> 11 -5.449401e-02 4.933806e-01 -4.936700e-02 4.988298e-01 -1.385100e-01 1.254049e+00 -1.254784e-01 1.267899e+00 5.684154e-02 | |
1258 | + Transition dipole moment: 0 -> 12 1.544301e-02 -1.255808e-01 -1.746452e-02 1.277264e-01 3.925223e-02 -3.191947e-01 -4.439040e-02 3.246483e-01 3.748864e-03 | |
1259 | + Transition dipole moment: 0 -> 13 -2.103872e-02 4.814985e-02 2.431108e-01 2.487245e-01 -5.347511e-02 1.223847e-01 6.179261e-01 6.321948e-01 1.431826e-02 | |
1260 | + Transition dipole moment: 0 -> 14 4.071791e-03 3.036448e-02 -9.803435e-03 3.216658e-02 1.034946e-02 7.717884e-02 -2.491785e-02 8.175930e-02 2.495319e-04 | |
1261 | + Transition dipole moment: 0 -> 15 -3.348510e-03 9.159520e-03 1.713572e-02 1.971655e-02 -8.511065e-03 2.328118e-02 4.355466e-02 5.011447e-02 9.440759e-05 | |
1262 | + Transition dipole moment: 0 -> 16 -2.232833e-02 -1.478461e-02 -3.093591e-01 3.105161e-01 -5.675298e-02 -3.757875e-02 -7.863127e-01 7.892532e-01 2.365315e-02 | |
1263 | + Transition dipole moment: 0 -> 17 -6.804685e-02 -3.477003e-01 3.087304e-02 3.556388e-01 -1.729579e-01 -8.837661e-01 7.847147e-02 9.039440e-01 3.168452e-02 | |
1264 | + Transition dipole moment: 0 -> 18 -9.461267e-03 -4.979544e-02 -1.463252e-02 5.275616e-02 -2.404815e-02 -1.265674e-01 -3.719217e-02 1.340928e-01 7.022008e-04 | |
1265 | + Transition dipole moment: 0 -> 19 2.309361e-03 5.722740e-03 -7.761688e-03 9.915982e-03 5.869811e-03 1.454576e-02 -1.972825e-02 2.520392e-02 2.506067e-05 | |
1266 | + Transition dipole moment: 0 -> 20 1.048926e-01 -8.627913e-02 -2.219761e-02 1.376201e-01 2.666105e-01 -2.192997e-01 -5.642071e-02 3.497954e-01 4.959717e-03 | |
1267 | + Transition dipole moment: 0 -> 21 4.069758e-03 4.597139e-03 3.245620e-04 6.148330e-03 1.034429e-02 1.168476e-02 8.249546e-04 1.562750e-02 1.030593e-05 | |
1268 | + Transition dipole moment: 0 -> 22 -6.757787e-03 -1.087198e-03 -5.919674e-03 9.049432e-03 -1.717658e-02 -2.763382e-03 -1.504631e-02 2.300137e-02 2.333961e-05 | |
1269 | + Transition dipole moment: 0 -> 23 -1.144670e-02 8.411930e-04 -1.294816e-03 1.155037e-02 -2.909461e-02 2.138100e-03 -3.291094e-03 2.935811e-02 3.847798e-05 | |
1270 | + Transition dipole moment: 0 -> 24 -2.571478e-03 -3.464919e-04 1.183117e-02 1.211235e-02 -6.536045e-03 -8.806947e-04 3.007184e-02 3.078654e-02 4.506161e-05 | |
1271 | + Transition dipole moment: 0 -> 25 -1.903349e-03 1.860544e-02 -2.412518e-02 3.052555e-02 -4.837833e-03 4.729031e-02 -6.132010e-02 7.758823e-02 2.885171e-04 | |
1272 | + Transition dipole moment: 0 -> 26 -2.007910e-03 -3.763327e-04 1.218698e-02 1.235701e-02 -5.103598e-03 -9.565425e-04 3.097621e-02 3.140840e-02 4.746310e-05 | |
1273 | + Transition dipole moment: 0 -> 27 2.833863e-03 1.880748e-02 -6.939512e-03 2.024621e-02 7.202963e-03 4.780386e-02 -1.763848e-02 5.146074e-02 1.288362e-04 | |
1274 | + Transition dipole moment: 0 -> 28 2.006292e-01 -3.608250e-01 -9.240017e-02 4.230656e-01 5.099486e-01 -9.171257e-01 -2.348579e-01 1.075326e+00 5.765009e-02 | |
1275 | + Transition dipole moment: 0 -> 29 2.019116e-02 -3.101393e-02 2.144750e-01 2.176443e-01 5.132082e-02 -7.882956e-02 5.451411e-01 5.531968e-01 1.537969e-02 | |
1276 | + Transition dipole moment: 0 -> 30 -1.127328e-02 8.509827e-03 -7.080947e-01 7.082356e-01 -2.865382e-02 2.162983e-02 -1.799798e+00 1.800156e+00 1.637822e-01 | |
1277 | + Transition dipole moment: 0 -> 31 -1.589139e-02 4.632982e-03 4.721805e-02 5.003544e-02 -4.039190e-02 1.177587e-02 1.200163e-01 1.271774e-01 8.255320e-04 | |
1278 | + Transition dipole moment: 0 -> 32 -1.149870e-01 -3.520250e-01 -2.369467e-02 3.710863e-01 -2.922678e-01 -8.947586e-01 -6.022586e-02 9.432076e-01 4.543210e-02 | |
1279 | + Transition dipole moment: 0 -> 33 -2.614863e-02 -6.934440e-02 4.294003e-02 8.565188e-02 -6.646321e-02 -1.762559e-01 1.091427e-01 2.177054e-01 2.446578e-03 | |
1280 | + Transition dipole moment: 0 -> 34 7.598812e-04 -5.916519e-02 5.238242e-01 5.271555e-01 1.931426e-03 -1.503830e-01 1.331429e+00 1.339896e+00 9.377357e-02 | |
1281 | + Transition dipole moment: 0 -> 35 3.882114e-02 7.293350e-01 2.204828e-02 7.307002e-01 9.867352e-02 1.853785e+00 5.604115e-02 1.857255e+00 1.813081e-01 | |
1282 | + Transition dipole moment: 0 -> 36 6.161437e-03 -9.249359e-04 -1.946043e-03 6.527319e-03 1.566081e-02 -2.350953e-03 -4.946348e-03 1.659079e-02 2.140201e-05 | |
1283 | + Transition dipole moment: 0 -> 37 8.278937e-03 1.554952e-03 -5.856182e-04 8.444029e-03 2.104296e-02 3.952295e-03 -1.488493e-03 2.146259e-02 3.594739e-05 | |
1284 | + Transition dipole moment: 0 -> 38 -1.193448e-02 6.247596e-03 3.441483e-03 1.390353e-02 -3.033443e-02 1.587981e-02 8.747380e-03 3.533925e-02 9.856832e-05 | |
1285 | + Transition dipole moment: 0 -> 39 -2.025361e-02 5.539421e-03 9.941805e-02 1.016112e-01 -5.147955e-02 1.407981e-02 2.526955e-01 2.582700e-01 5.391170e-03 | |
1286 | + Transition dipole moment: 0 -> 40 -8.136619e-02 8.234408e-02 -5.054430e-03 1.158730e-01 -2.068123e-01 2.092978e-01 -1.284708e-02 2.945199e-01 7.042463e-03 | |
1287 | + Transition dipole moment: 0 -> 41 -1.706292e-02 -2.696900e-02 -4.775249e-03 3.226876e-02 -4.336962e-02 -6.854837e-02 -1.213748e-02 8.201903e-02 5.475004e-04 | |
1288 | + Transition dipole moment: 0 -> 42 8.339661e-01 -1.081240e-02 -7.327408e-04 8.340365e-01 2.119731e+00 -2.748238e-02 -1.862442e-03 2.119910e+00 3.729221e-01 | |
1289 | + Transition dipole moment: 0 -> 43 7.419642e-01 -4.781177e-03 2.921555e-03 7.419854e-01 1.885885e+00 -1.215254e-02 7.425853e-03 1.885939e+00 3.938944e-01 | |
1290 | + Transition dipole moment: 0 -> 44 -2.534637e-02 1.089563e-03 4.687493e-02 5.329996e-02 -6.442406e-02 2.769394e-03 1.191442e-01 1.354750e-01 2.117801e-03 | |
1291 | + Transition dipole moment: 0 -> 45 -9.267851e-02 5.448268e-02 -4.154045e-03 1.075868e-01 -2.355653e-01 1.384812e-01 -1.055853e-02 2.734585e-01 8.662897e-03 | |
1292 | + Transition dipole moment: 0 -> 46 9.900513e-03 -8.284270e-04 -2.570155e-03 1.026217e-02 2.516460e-02 -2.105652e-03 -6.532685e-03 2.608384e-02 8.022127e-05 | |
1293 | + Transition dipole moment: 0 -> 47 4.873400e-02 5.880298e-04 -9.460858e-04 4.874673e-02 1.238695e-01 1.494623e-03 -2.404711e-03 1.239019e-01 1.817679e-03 | |
1294 | + Transition dipole moment: 0 -> 48 7.957341e-01 -1.831051e-03 2.798948e-03 7.957411e-01 2.022555e+00 -4.654068e-03 7.114218e-03 2.022573e+00 4.862256e-01 | |
1295 | + Transition dipole moment: 0 -> 49 -5.628017e-03 6.742993e-03 2.281331e-03 9.074525e-03 -1.430500e-02 1.713898e-02 5.798567e-03 2.306515e-02 6.400614e-05 | |
1296 | + | |
1297 | + | |
1298 | + Elapsed time(omp) for the CIS = 0.035411[s]. | |
1299 | 1299 | ********** DONE: AM1-CIS ********** |
1300 | 1300 | |
1301 | 1301 |
@@ -1306,7 +1306,7 @@ geometry_end | | ||
1306 | 1306 | Electronic |
1307 | 1307 | (inc. core rep.): -1.216948e+01 -3.311509e+02 |
1308 | 1308 | Total: -1.216942e+01 -3.311495e+02 |
1309 | - Error: 2.292038e-07 6.237002e-06 | |
1309 | + Error: 2.292079e-07 6.237115e-06 | |
1310 | 1310 | |
1311 | 1311 | | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | |
1312 | 1312 | Atom coordinates: 0 C 6.951391e-05 3.778086e-02 -6.531342e-07 3.678517e-05 1.999277e-02 -3.456238e-07 |
@@ -1392,13 +1392,13 @@ geometry_end | | ||
1392 | 1392 | Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029924e-02 |
1393 | 1393 | Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580181e-02 |
1394 | 1394 | |
1395 | - Elapsed time(omp) for the SCF = 0.023956[s]. | |
1395 | + Elapsed time(omp) for the SCF = 0.004793[s]. | |
1396 | 1396 | ********** DONE: AM1-SCF ********** |
1397 | 1397 | |
1398 | 1398 | |
1399 | 1399 | ********** START: AM1-CIS ********** |
1400 | 1400 | ----------- START: Calculation of the CIS matrix ----------- |
1401 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.039107[s]. | |
1401 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.026858[s]. | |
1402 | 1402 | ----------- DONE: Calculation of the CIS matrix ----------- |
1403 | 1403 | |
1404 | 1404 | ====== START: Direct-CIS ===== |
@@ -1561,59 +1561,59 @@ geometry_end | | ||
1561 | 1561 | Electronic dipole moment: 48 -4.468536e-02 -8.801644e-02 6.095857e-02 1.160156e-01 -1.135789e-01 -2.237155e-01 1.549413e-01 2.948823e-01 |
1562 | 1562 | Electronic dipole moment: 49 -2.183222e-02 -1.206231e-02 -8.966816e-03 2.650564e-02 -5.549199e-02 -3.065934e-02 -2.279138e-02 6.737064e-02 |
1563 | 1563 | |
1564 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
1565 | - Transition dipole moment: 0 -> 1 -6.412718e-01 -2.924594e-01 -6.161449e-02 7.075015e-01 -1.629951e+00 -7.433578e-01 -1.566085e-01 1.798290e+00 | |
1566 | - Transition dipole moment: 0 -> 2 7.644817e-02 1.175539e-01 1.421714e+00 1.428613e+00 1.943119e-01 2.987924e-01 3.613638e+00 3.631173e+00 | |
1567 | - Transition dipole moment: 0 -> 3 3.081372e-01 1.279501e+00 -1.738829e-01 1.327519e+00 7.832067e-01 3.252167e+00 -4.419663e-01 3.374217e+00 | |
1568 | - Transition dipole moment: 0 -> 4 9.461194e-02 2.224877e-01 1.506548e-01 2.848668e-01 2.404796e-01 5.655076e-01 3.829263e-01 7.240593e-01 | |
1569 | - Transition dipole moment: 0 -> 5 9.085285e-04 6.548698e-02 -8.591167e-02 1.080286e-01 2.309250e-03 1.664513e-01 -2.183657e-01 2.745814e-01 | |
1570 | - Transition dipole moment: 0 -> 6 4.871658e-02 1.508401e-02 -9.593749e-01 9.607294e-01 1.238252e-01 3.833974e-02 -2.438488e+00 2.441931e+00 | |
1571 | - Transition dipole moment: 0 -> 7 2.364137e-01 -3.729624e-01 -6.151756e-01 7.572538e-01 6.009037e-01 -9.479760e-01 -1.563621e+00 1.924748e+00 | |
1572 | - Transition dipole moment: 0 -> 8 9.356438e-01 -1.051613e+00 1.474227e-01 1.415292e+00 2.378170e+00 -2.672933e+00 3.747113e-01 3.597314e+00 | |
1573 | - Transition dipole moment: 0 -> 9 1.439606e+00 3.166479e-01 -4.606389e-02 1.474738e+00 3.659114e+00 8.048388e-01 -1.170827e-01 3.748412e+00 | |
1574 | - Transition dipole moment: 0 -> 10 2.810612e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143865e-04 -1.734593e-01 8.558652e-03 1.736718e-01 | |
1575 | - Transition dipole moment: 0 -> 11 -5.477622e-02 4.931699e-01 -4.938492e-02 4.986540e-01 -1.392273e-01 1.253513e+00 -1.255240e-01 1.267452e+00 | |
1576 | - Transition dipole moment: 0 -> 12 1.551811e-02 -1.255270e-01 -1.752633e-02 1.276911e-01 3.944310e-02 -3.190580e-01 -4.454748e-02 3.245585e-01 | |
1577 | - Transition dipole moment: 0 -> 13 -2.113853e-02 4.819660e-02 2.429124e-01 2.485482e-01 -5.372881e-02 1.225036e-01 6.174219e-01 6.317466e-01 | |
1578 | - Transition dipole moment: 0 -> 14 4.067104e-03 3.026150e-02 -9.767974e-03 3.205796e-02 1.033755e-02 7.691707e-02 -2.482772e-02 8.148323e-02 | |
1579 | - Transition dipole moment: 0 -> 15 -3.353517e-03 9.154147e-03 1.708040e-02 1.966684e-02 -8.523792e-03 2.326753e-02 4.341405e-02 4.998813e-02 | |
1580 | - Transition dipole moment: 0 -> 16 -2.233748e-02 -1.480069e-02 -3.098509e-01 3.110074e-01 -5.677622e-02 -3.761960e-02 -7.875627e-01 7.905022e-01 | |
1581 | - Transition dipole moment: 0 -> 17 -6.810786e-02 -3.481791e-01 3.087464e-02 3.561188e-01 -1.731129e-01 -8.849832e-01 7.847554e-02 9.051639e-01 | |
1582 | - Transition dipole moment: 0 -> 18 -9.408873e-03 -4.955148e-02 -1.463416e-02 5.251700e-02 -2.391498e-02 -1.259473e-01 -3.719633e-02 1.334849e-01 | |
1583 | - Transition dipole moment: 0 -> 19 2.302119e-03 5.750141e-03 -7.769237e-03 9.936041e-03 5.851405e-03 1.461540e-02 -1.974743e-02 2.525490e-02 | |
1584 | - Transition dipole moment: 0 -> 20 1.047971e-01 -8.620384e-02 -2.219359e-02 1.374994e-01 2.663676e-01 -2.191083e-01 -5.641048e-02 3.494886e-01 | |
1585 | - Transition dipole moment: 0 -> 21 4.055801e-03 4.593664e-03 3.261813e-04 6.136584e-03 1.030882e-02 1.167593e-02 8.290703e-04 1.559764e-02 | |
1586 | - Transition dipole moment: 0 -> 22 -6.756595e-03 -1.087171e-03 -5.919077e-03 9.048149e-03 -1.717356e-02 -2.763314e-03 -1.504480e-02 2.299810e-02 | |
1587 | - Transition dipole moment: 0 -> 23 -1.144862e-02 8.378419e-04 -1.294928e-03 1.155204e-02 -2.909949e-02 2.129582e-03 -3.291380e-03 2.936237e-02 | |
1588 | - Transition dipole moment: 0 -> 24 -2.567911e-03 -3.632693e-04 1.181286e-02 1.209421e-02 -6.526980e-03 -9.233385e-04 3.002530e-02 3.074041e-02 | |
1589 | - Transition dipole moment: 0 -> 25 -1.900531e-03 1.860541e-02 -2.411896e-02 3.052045e-02 -4.830668e-03 4.729025e-02 -6.130430e-02 7.757525e-02 | |
1590 | - Transition dipole moment: 0 -> 26 -2.007633e-03 -3.948455e-04 1.214464e-02 1.231579e-02 -5.102895e-03 -1.003597e-03 3.086859e-02 3.130362e-02 | |
1591 | - Transition dipole moment: 0 -> 27 2.833381e-03 1.874834e-02 -6.928585e-03 2.018746e-02 7.201738e-03 4.765354e-02 -1.761071e-02 5.131142e-02 | |
1592 | - Transition dipole moment: 0 -> 28 2.006440e-01 -3.608747e-01 -9.237253e-02 4.231090e-01 5.099863e-01 -9.172522e-01 -2.347876e-01 1.075436e+00 | |
1593 | - Transition dipole moment: 0 -> 29 2.018848e-02 -3.100897e-02 2.142349e-01 2.174068e-01 5.131400e-02 -7.881695e-02 5.445310e-01 5.525932e-01 | |
1594 | - Transition dipole moment: 0 -> 30 -1.127278e-02 8.496221e-03 -7.082514e-01 7.083920e-01 -2.865256e-02 2.159524e-02 -1.800196e+00 1.800553e+00 | |
1595 | - Transition dipole moment: 0 -> 31 -1.563806e-02 5.376928e-03 4.703576e-02 4.985803e-02 -3.974798e-02 1.366679e-02 1.195530e-01 1.267265e-01 | |
1596 | - Transition dipole moment: 0 -> 32 -1.150404e-01 -3.523545e-01 -2.353114e-02 3.714051e-01 -2.924036e-01 -8.955960e-01 -5.981020e-02 9.440177e-01 | |
1597 | - Transition dipole moment: 0 -> 33 -2.611840e-02 -6.928286e-02 4.288149e-02 8.556347e-02 -6.638635e-02 -1.760995e-01 1.089939e-01 2.174807e-01 | |
1598 | - Transition dipole moment: 0 -> 34 7.550858e-04 -5.923227e-02 5.238383e-01 5.271770e-01 1.919237e-03 -1.505535e-01 1.331464e+00 1.339951e+00 | |
1599 | - Transition dipole moment: 0 -> 35 3.878522e-02 7.292519e-01 2.209376e-02 7.306167e-01 9.858220e-02 1.853574e+00 5.615675e-02 1.857043e+00 | |
1600 | - Transition dipole moment: 0 -> 36 6.153017e-03 -9.256690e-04 -1.940015e-03 6.517679e-03 1.563941e-02 -2.352816e-03 -4.931026e-03 1.656629e-02 | |
1601 | - Transition dipole moment: 0 -> 37 8.269066e-03 1.551628e-03 -5.895708e-04 8.434014e-03 2.101787e-02 3.943845e-03 -1.498540e-03 2.143713e-02 | |
1602 | - Transition dipole moment: 0 -> 38 -1.191710e-02 6.244511e-03 3.438578e-03 1.388650e-02 -3.029025e-02 1.587197e-02 8.739996e-03 3.529598e-02 | |
1603 | - Transition dipole moment: 0 -> 39 -2.023863e-02 5.534107e-03 9.937819e-02 1.015690e-01 -5.144148e-02 1.406630e-02 2.525942e-01 2.581626e-01 | |
1604 | - Transition dipole moment: 0 -> 40 -8.125664e-02 8.227767e-02 -5.056852e-03 1.157490e-01 -2.065338e-01 2.091290e-01 -1.285324e-02 2.942046e-01 | |
1605 | - Transition dipole moment: 0 -> 41 -1.691464e-02 -2.704793e-02 -4.775034e-03 3.225673e-02 -4.299274e-02 -6.874900e-02 -1.213693e-02 8.198845e-02 | |
1606 | - Transition dipole moment: 0 -> 42 8.338886e-01 -1.080160e-02 -7.306137e-04 8.339589e-01 2.119534e+00 -2.745492e-02 -1.857035e-03 2.119712e+00 | |
1607 | - Transition dipole moment: 0 -> 43 7.419416e-01 -4.777302e-03 2.922264e-03 7.419628e-01 1.885828e+00 -1.214269e-02 7.427655e-03 1.885882e+00 | |
1608 | - Transition dipole moment: 0 -> 44 -2.532978e-02 1.086875e-03 4.686702e-02 5.328505e-02 -6.438188e-02 2.762560e-03 1.191241e-01 1.354371e-01 | |
1609 | - Transition dipole moment: 0 -> 45 -9.257825e-02 5.446452e-02 -4.151305e-03 1.074912e-01 -2.353105e-01 1.384350e-01 -1.055157e-02 2.732153e-01 | |
1610 | - Transition dipole moment: 0 -> 46 9.883364e-03 -8.290446e-04 -2.572477e-03 1.024626e-02 2.512101e-02 -2.107222e-03 -6.538585e-03 2.604340e-02 | |
1611 | - Transition dipole moment: 0 -> 47 4.856761e-02 5.902561e-04 -9.460446e-04 4.858041e-02 1.234466e-01 1.500282e-03 -2.404606e-03 1.234791e-01 | |
1612 | - Transition dipole moment: 0 -> 48 7.956787e-01 -1.834571e-03 2.799030e-03 7.956858e-01 2.022414e+00 -4.663014e-03 7.114427e-03 2.022432e+00 | |
1613 | - Transition dipole moment: 0 -> 49 -5.624017e-03 6.735477e-03 2.278310e-03 9.065700e-03 -1.429483e-02 1.711988e-02 5.790888e-03 2.304272e-02 | |
1614 | - | |
1615 | - | |
1616 | - Elapsed time(omp) for the CIS = 0.049163[s]. | |
1564 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
1565 | + Transition dipole moment: 0 -> 1 -6.412718e-01 -2.924594e-01 -6.161449e-02 7.075015e-01 -1.629951e+00 -7.433578e-01 -1.566085e-01 1.798290e+00 9.706500e-02 | |
1566 | + Transition dipole moment: 0 -> 2 7.644817e-02 1.175539e-01 1.421714e+00 1.428613e+00 1.943119e-01 2.987924e-01 3.613638e+00 3.631173e+00 4.184899e-01 | |
1567 | + Transition dipole moment: 0 -> 3 3.081372e-01 1.279501e+00 -1.738829e-01 1.327519e+00 7.832067e-01 3.252167e+00 -4.419663e-01 3.374217e+00 3.658834e-01 | |
1568 | + Transition dipole moment: 0 -> 4 9.461194e-02 2.224877e-01 1.506548e-01 2.848668e-01 2.404796e-01 5.655076e-01 3.829263e-01 7.240593e-01 1.691177e-02 | |
1569 | + Transition dipole moment: 0 -> 5 9.085285e-04 6.548698e-02 -8.591167e-02 1.080286e-01 2.309250e-03 1.664513e-01 -2.183657e-01 2.745814e-01 2.472879e-03 | |
1570 | + Transition dipole moment: 0 -> 6 4.871658e-02 1.508401e-02 -9.593749e-01 9.607294e-01 1.238252e-01 3.833974e-02 -2.438488e+00 2.441931e+00 1.958531e-01 | |
1571 | + Transition dipole moment: 0 -> 7 2.364137e-01 -3.729624e-01 -6.151756e-01 7.572538e-01 6.009037e-01 -9.479760e-01 -1.563621e+00 1.924748e+00 1.238513e-01 | |
1572 | + Transition dipole moment: 0 -> 8 9.356438e-01 -1.051613e+00 1.474227e-01 1.415292e+00 2.378170e+00 -2.672933e+00 3.747113e-01 3.597314e+00 4.350614e-01 | |
1573 | + Transition dipole moment: 0 -> 9 1.439606e+00 3.166479e-01 -4.606389e-02 1.474738e+00 3.659114e+00 8.048388e-01 -1.170827e-01 3.748412e+00 4.755583e-01 | |
1574 | + Transition dipole moment: 0 -> 10 2.810612e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143865e-04 -1.734593e-01 8.558652e-03 1.736718e-01 1.032120e-03 | |
1575 | + Transition dipole moment: 0 -> 11 -5.477622e-02 4.931699e-01 -4.938492e-02 4.986540e-01 -1.392273e-01 1.253513e+00 -1.255240e-01 1.267452e+00 5.679650e-02 | |
1576 | + Transition dipole moment: 0 -> 12 1.551811e-02 -1.255270e-01 -1.752633e-02 1.276911e-01 3.944310e-02 -3.190580e-01 -4.454748e-02 3.245585e-01 3.746451e-03 | |
1577 | + Transition dipole moment: 0 -> 13 -2.113853e-02 4.819660e-02 2.429124e-01 2.485482e-01 -5.372881e-02 1.225036e-01 6.174219e-01 6.317466e-01 1.429636e-02 | |
1578 | + Transition dipole moment: 0 -> 14 4.067104e-03 3.026150e-02 -9.767974e-03 3.205796e-02 1.033755e-02 7.691707e-02 -2.482772e-02 8.148323e-02 2.478287e-04 | |
1579 | + Transition dipole moment: 0 -> 15 -3.353517e-03 9.154147e-03 1.708040e-02 1.966684e-02 -8.523792e-03 2.326753e-02 4.341405e-02 4.998813e-02 9.392267e-05 | |
1580 | + Transition dipole moment: 0 -> 16 -2.233748e-02 -1.480069e-02 -3.098509e-01 3.110074e-01 -5.677622e-02 -3.761960e-02 -7.875627e-01 7.905022e-01 2.372741e-02 | |
1581 | + Transition dipole moment: 0 -> 17 -6.810786e-02 -3.481791e-01 3.087464e-02 3.561188e-01 -1.731129e-01 -8.849832e-01 7.847554e-02 9.051639e-01 3.176876e-02 | |
1582 | + Transition dipole moment: 0 -> 18 -9.408873e-03 -4.955148e-02 -1.463416e-02 5.251700e-02 -2.391498e-02 -1.259473e-01 -3.719633e-02 1.334849e-01 6.958481e-04 | |
1583 | + Transition dipole moment: 0 -> 19 2.302119e-03 5.750141e-03 -7.769237e-03 9.936041e-03 5.851405e-03 1.461540e-02 -1.974743e-02 2.525490e-02 2.516199e-05 | |
1584 | + Transition dipole moment: 0 -> 20 1.047971e-01 -8.620384e-02 -2.219359e-02 1.374994e-01 2.663676e-01 -2.191083e-01 -5.641048e-02 3.494886e-01 4.950908e-03 | |
1585 | + Transition dipole moment: 0 -> 21 4.055801e-03 4.593664e-03 3.261813e-04 6.136584e-03 1.030882e-02 1.167593e-02 8.290703e-04 1.559764e-02 1.026629e-05 | |
1586 | + Transition dipole moment: 0 -> 22 -6.756595e-03 -1.087171e-03 -5.919077e-03 9.048149e-03 -1.717356e-02 -2.763314e-03 -1.504480e-02 2.299810e-02 2.333279e-05 | |
1587 | + Transition dipole moment: 0 -> 23 -1.144862e-02 8.378419e-04 -1.294928e-03 1.155204e-02 -2.909949e-02 2.129582e-03 -3.291380e-03 2.936237e-02 3.848859e-05 | |
1588 | + Transition dipole moment: 0 -> 24 -2.567911e-03 -3.632693e-04 1.181286e-02 1.209421e-02 -6.526980e-03 -9.233385e-04 3.002530e-02 3.074041e-02 4.492321e-05 | |
1589 | + Transition dipole moment: 0 -> 25 -1.900531e-03 1.860541e-02 -2.411896e-02 3.052045e-02 -4.830668e-03 4.729025e-02 -6.130430e-02 7.757525e-02 2.883953e-04 | |
1590 | + Transition dipole moment: 0 -> 26 -2.007633e-03 -3.948455e-04 1.214464e-02 1.231579e-02 -5.102895e-03 -1.003597e-03 3.086859e-02 3.130362e-02 4.714289e-05 | |
1591 | + Transition dipole moment: 0 -> 27 2.833381e-03 1.874834e-02 -6.928585e-03 2.018746e-02 7.201738e-03 4.765354e-02 -1.761071e-02 5.131142e-02 1.280779e-04 | |
1592 | + Transition dipole moment: 0 -> 28 2.006440e-01 -3.608747e-01 -9.237253e-02 4.231090e-01 5.099863e-01 -9.172522e-01 -2.347876e-01 1.075436e+00 5.765858e-02 | |
1593 | + Transition dipole moment: 0 -> 29 2.018848e-02 -3.100897e-02 2.142349e-01 2.174068e-01 5.131400e-02 -7.881695e-02 5.445310e-01 5.525932e-01 1.534512e-02 | |
1594 | + Transition dipole moment: 0 -> 30 -1.127278e-02 8.496221e-03 -7.082514e-01 7.083920e-01 -2.865256e-02 2.159524e-02 -1.800196e+00 1.800553e+00 1.638436e-01 | |
1595 | + Transition dipole moment: 0 -> 31 -1.563806e-02 5.376928e-03 4.703576e-02 4.985803e-02 -3.974798e-02 1.366679e-02 1.195530e-01 1.267265e-01 8.196176e-04 | |
1596 | + Transition dipole moment: 0 -> 32 -1.150404e-01 -3.523545e-01 -2.353114e-02 3.714051e-01 -2.924036e-01 -8.955960e-01 -5.981020e-02 9.440177e-01 4.550689e-02 | |
1597 | + Transition dipole moment: 0 -> 33 -2.611840e-02 -6.928286e-02 4.288149e-02 8.556347e-02 -6.638635e-02 -1.760995e-01 1.089939e-01 2.174807e-01 2.441303e-03 | |
1598 | + Transition dipole moment: 0 -> 34 7.550858e-04 -5.923227e-02 5.238383e-01 5.271770e-01 1.919237e-03 -1.505535e-01 1.331464e+00 1.339951e+00 9.377346e-02 | |
1599 | + Transition dipole moment: 0 -> 35 3.878522e-02 7.292519e-01 2.209376e-02 7.306167e-01 9.858220e-02 1.853574e+00 5.615675e-02 1.857043e+00 1.812512e-01 | |
1600 | + Transition dipole moment: 0 -> 36 6.153017e-03 -9.256690e-04 -1.940015e-03 6.517679e-03 1.563941e-02 -2.352816e-03 -4.931026e-03 1.656629e-02 2.133695e-05 | |
1601 | + Transition dipole moment: 0 -> 37 8.269066e-03 1.551628e-03 -5.895708e-04 8.434014e-03 2.101787e-02 3.943845e-03 -1.498540e-03 2.143713e-02 3.585899e-05 | |
1602 | + Transition dipole moment: 0 -> 38 -1.191710e-02 6.244511e-03 3.438578e-03 1.388650e-02 -3.029025e-02 1.587197e-02 8.739996e-03 3.529598e-02 9.832226e-05 | |
1603 | + Transition dipole moment: 0 -> 39 -2.023863e-02 5.534107e-03 9.937819e-02 1.015690e-01 -5.144148e-02 1.406630e-02 2.525942e-01 2.581626e-01 5.386290e-03 | |
1604 | + Transition dipole moment: 0 -> 40 -8.125664e-02 8.227767e-02 -5.056852e-03 1.157490e-01 -2.065338e-01 2.091290e-01 -1.285324e-02 2.942046e-01 7.026867e-03 | |
1605 | + Transition dipole moment: 0 -> 41 -1.691464e-02 -2.704793e-02 -4.775034e-03 3.225673e-02 -4.299274e-02 -6.874900e-02 -1.213693e-02 8.198845e-02 5.470438e-04 | |
1606 | + Transition dipole moment: 0 -> 42 8.338886e-01 -1.080160e-02 -7.306137e-04 8.339589e-01 2.119534e+00 -2.745492e-02 -1.857035e-03 2.119712e+00 3.728222e-01 | |
1607 | + Transition dipole moment: 0 -> 43 7.419416e-01 -4.777302e-03 2.922264e-03 7.419628e-01 1.885828e+00 -1.214269e-02 7.427655e-03 1.885882e+00 3.938546e-01 | |
1608 | + Transition dipole moment: 0 -> 44 -2.532978e-02 1.086875e-03 4.686702e-02 5.328505e-02 -6.438188e-02 2.762560e-03 1.191241e-01 1.354371e-01 2.116489e-03 | |
1609 | + Transition dipole moment: 0 -> 45 -9.257825e-02 5.446452e-02 -4.151305e-03 1.074912e-01 -2.353105e-01 1.384350e-01 -1.055157e-02 2.732153e-01 8.646953e-03 | |
1610 | + Transition dipole moment: 0 -> 46 9.883364e-03 -8.290446e-04 -2.572477e-03 1.024626e-02 2.512101e-02 -2.107222e-03 -6.538585e-03 2.604340e-02 7.996846e-05 | |
1611 | + Transition dipole moment: 0 -> 47 4.856761e-02 5.902561e-04 -9.460446e-04 4.858041e-02 1.234466e-01 1.500282e-03 -2.404606e-03 1.234791e-01 1.805196e-03 | |
1612 | + Transition dipole moment: 0 -> 48 7.956787e-01 -1.834571e-03 2.799030e-03 7.956858e-01 2.022414e+00 -4.663014e-03 7.114427e-03 2.022432e+00 4.861270e-01 | |
1613 | + Transition dipole moment: 0 -> 49 -5.624017e-03 6.735477e-03 2.278310e-03 9.065700e-03 -1.429483e-02 1.711988e-02 5.790888e-03 2.304272e-02 6.387781e-05 | |
1614 | + | |
1615 | + | |
1616 | + Elapsed time(omp) for the CIS = 0.033180[s]. | |
1617 | 1617 | ********** DONE: AM1-CIS ********** |
1618 | 1618 | |
1619 | 1619 |
@@ -1624,7 +1624,7 @@ geometry_end | | ||
1624 | 1624 | Electronic |
1625 | 1625 | (inc. core rep.): -1.216952e+01 -3.311521e+02 |
1626 | 1626 | Total: -1.216942e+01 -3.311495e+02 |
1627 | - Error: 3.309167e-07 9.004774e-06 | |
1627 | + Error: 3.309168e-07 9.004777e-06 | |
1628 | 1628 | |
1629 | 1629 | | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | |
1630 | 1630 | Atom coordinates: 0 C 1.235586e-04 3.777025e-02 -1.161070e-06 6.538441e-05 1.998716e-02 -6.144120e-07 |
@@ -1710,13 +1710,13 @@ geometry_end | | ||
1710 | 1710 | Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029948e-02 |
1711 | 1711 | Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580354e-02 |
1712 | 1712 | |
1713 | - Elapsed time(omp) for the SCF = 0.025711[s]. | |
1713 | + Elapsed time(omp) for the SCF = 0.004745[s]. | |
1714 | 1714 | ********** DONE: AM1-SCF ********** |
1715 | 1715 | |
1716 | 1716 | |
1717 | 1717 | ********** START: AM1-CIS ********** |
1718 | 1718 | ----------- START: Calculation of the CIS matrix ----------- |
1719 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.041858[s]. | |
1719 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.026944[s]. | |
1720 | 1720 | ----------- DONE: Calculation of the CIS matrix ----------- |
1721 | 1721 | |
1722 | 1722 | ====== START: Direct-CIS ===== |
@@ -1788,7 +1788,7 @@ geometry_end | | ||
1788 | 1788 | Total dipole moment: 9 -4.141569e-02 -7.021983e-02 3.322197e-02 8.803285e-02 -1.052682e-01 -1.784810e-01 8.444183e-02 2.237572e-01 |
1789 | 1789 | Total dipole moment: 10 8.335073e-03 5.634334e-03 -2.299364e-02 2.509833e-02 2.118565e-02 1.432105e-02 -5.844400e-02 6.379362e-02 |
1790 | 1790 | Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616670e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01 |
1791 | - Total dipole moment: 12 1.668113e-03 -2.884029e-02 -2.594543e-02 3.882925e-02 4.239922e-03 -7.330473e-02 -6.594671e-02 9.869412e-02 | |
1791 | + Total dipole moment: 12 1.668114e-03 -2.884029e-02 -2.594543e-02 3.882925e-02 4.239922e-03 -7.330473e-02 -6.594671e-02 9.869412e-02 | |
1792 | 1792 | Total dipole moment: 13 -1.211214e-02 -3.418392e-02 -2.445960e-03 3.634868e-02 -3.078599e-02 -8.688687e-02 -6.217012e-03 9.238916e-02 |
1793 | 1793 | Total dipole moment: 14 7.464096e-02 4.395762e-02 -3.633827e-02 9.393623e-02 1.897184e-01 1.117292e-01 -9.236270e-02 2.387621e-01 |
1794 | 1794 | Total dipole moment: 15 9.192438e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02 |
@@ -1811,12 +1811,12 @@ geometry_end | | ||
1811 | 1811 | Total dipole moment: 32 4.889788e-02 3.930052e-02 -1.811011e-03 6.275996e-02 1.242860e-01 9.989197e-02 -4.603133e-03 1.595199e-01 |
1812 | 1812 | Total dipole moment: 33 -2.816937e-02 -3.868088e-02 2.934828e-02 5.613418e-02 -7.159942e-02 -9.831701e-02 7.459590e-02 1.426789e-01 |
1813 | 1813 | Total dipole moment: 34 -9.763339e-02 -3.783227e-02 -4.367123e-03 1.047980e-01 -2.481594e-01 -9.616006e-02 -1.110012e-02 2.663701e-01 |
1814 | - Total dipole moment: 35 2.200351e-04 1.941082e-02 -1.339465e-02 2.358485e-02 5.592735e-04 4.933740e-02 -3.404581e-02 5.994672e-02 | |
1814 | + Total dipole moment: 35 2.200351e-04 1.941082e-02 -1.339465e-02 2.358485e-02 5.592736e-04 4.933740e-02 -3.404581e-02 5.994672e-02 | |
1815 | 1815 | Total dipole moment: 36 -6.560592e-02 -5.855672e-02 -4.457717e-02 9.859082e-02 -1.667537e-01 -1.488364e-01 -1.133039e-01 2.505929e-01 |
1816 | 1816 | Total dipole moment: 37 7.589828e-03 -5.883098e-02 -1.892130e-02 6.226319e-02 1.929142e-02 -1.495335e-01 -4.809315e-02 1.582573e-01 |
1817 | 1817 | Total dipole moment: 38 5.461298e-03 -6.620402e-02 1.298441e-02 6.768599e-02 1.388124e-02 -1.682739e-01 3.300309e-02 1.720407e-01 |
1818 | 1818 | Total dipole moment: 39 -2.185047e-02 -8.430755e-02 -1.431716e-01 1.675808e-01 -5.553837e-02 -2.142885e-01 -3.639060e-01 4.259479e-01 |
1819 | - Total dipole moment: 40 4.528449e-02 -1.231365e-02 3.753600e-02 6.009378e-02 1.151017e-01 -3.129819e-02 9.540701e-02 1.527432e-01 | |
1819 | + Total dipole moment: 40 4.528449e-02 -1.231365e-02 3.753600e-02 6.009378e-02 1.151017e-01 -3.129820e-02 9.540701e-02 1.527432e-01 | |
1820 | 1820 | Total dipole moment: 41 3.506995e-02 -2.977682e-02 4.319557e-02 6.310640e-02 8.913895e-02 -7.568515e-02 1.097922e-01 1.604005e-01 |
1821 | 1821 | Total dipole moment: 42 1.962775e-02 3.409478e-03 -1.526252e-02 2.509617e-02 4.988878e-02 8.666032e-03 -3.879346e-02 6.378811e-02 |
1822 | 1822 | Total dipole moment: 43 -6.187212e-02 -9.188539e-02 1.479646e-02 1.117588e-01 -1.572633e-01 -2.335494e-01 3.760886e-02 2.840625e-01 |
@@ -1867,7 +1867,7 @@ geometry_end | | ||
1867 | 1867 | Electronic dipole moment: 36 -3.799962e-02 -4.737861e-02 -3.045081e-02 6.794083e-02 -9.658543e-02 -1.204244e-01 -7.739826e-02 1.726884e-01 |
1868 | 1868 | Electronic dipole moment: 37 3.519613e-02 -4.765287e-02 -4.794939e-03 5.943530e-02 8.945965e-02 -1.211215e-01 -1.218752e-02 1.510695e-01 |
1869 | 1869 | Electronic dipole moment: 38 3.306760e-02 -5.502592e-02 2.711077e-02 6.968724e-02 8.404947e-02 -1.398620e-01 6.890872e-02 1.771273e-01 |
1870 | - Electronic dipole moment: 39 5.755827e-03 -7.312945e-02 -1.290452e-01 1.484376e-01 1.462985e-02 -1.858766e-01 -3.280003e-01 3.772908e-01 | |
1870 | + Electronic dipole moment: 39 5.755827e-03 -7.312945e-02 -1.290452e-01 1.484376e-01 1.462986e-02 -1.858766e-01 -3.280003e-01 3.772908e-01 | |
1871 | 1871 | Electronic dipole moment: 40 7.289079e-02 -1.135550e-03 5.166236e-02 8.934963e-02 1.852699e-01 -2.886281e-03 1.313126e-01 2.271042e-01 |
1872 | 1872 | Electronic dipole moment: 41 6.267625e-02 -1.859872e-02 5.732193e-02 8.694842e-02 1.593072e-01 -4.727324e-02 1.456978e-01 2.210009e-01 |
1873 | 1873 | Electronic dipole moment: 42 4.723405e-02 1.458758e-02 -1.136159e-03 4.944840e-02 1.200570e-01 3.707795e-02 -2.887829e-03 1.256853e-01 |
@@ -1879,59 +1879,59 @@ geometry_end | | ||
1879 | 1879 | Electronic dipole moment: 48 -4.464402e-02 -8.802940e-02 6.107565e-02 1.160711e-01 -1.134738e-01 -2.237485e-01 1.552388e-01 2.950234e-01 |
1880 | 1880 | Electronic dipole moment: 49 -2.157992e-02 -1.196585e-02 -8.967530e-03 2.625435e-02 -5.485070e-02 -3.041416e-02 -2.279319e-02 6.673192e-02 |
1881 | 1881 | |
1882 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
1883 | - Transition dipole moment: 0 -> 1 -6.419542e-01 -2.921654e-01 -6.153256e-02 7.079916e-01 -1.631685e+00 -7.426104e-01 -1.564002e-01 1.799536e+00 | |
1884 | - Transition dipole moment: 0 -> 2 7.602240e-02 1.175187e-01 1.423270e+00 1.430135e+00 1.932297e-01 2.987027e-01 3.617592e+00 3.635042e+00 | |
1885 | - Transition dipole moment: 0 -> 3 3.063121e-01 1.281283e+00 -1.740896e-01 1.328842e+00 7.785678e-01 3.256698e+00 -4.424917e-01 3.377581e+00 | |
1886 | - Transition dipole moment: 0 -> 4 9.440265e-02 2.239611e-01 1.521974e-01 2.867656e-01 2.399477e-01 5.692525e-01 3.868474e-01 7.288856e-01 | |
1887 | - Transition dipole moment: 0 -> 5 8.381559e-04 6.532430e-02 -8.311155e-02 1.057142e-01 2.130380e-03 1.660378e-01 -2.112485e-01 2.686988e-01 | |
1888 | - Transition dipole moment: 0 -> 6 4.855122e-02 1.551616e-02 -9.561939e-01 9.575515e-01 1.234049e-01 3.943815e-02 -2.430403e+00 2.433854e+00 | |
1889 | - Transition dipole moment: 0 -> 7 2.322756e-01 -3.683264e-01 -6.173221e-01 7.554488e-01 5.903858e-01 -9.361925e-01 -1.569077e+00 1.920160e+00 | |
1890 | - Transition dipole moment: 0 -> 8 9.259035e-01 -1.053718e+00 1.456943e-01 1.410265e+00 2.353413e+00 -2.678285e+00 3.703181e-01 3.584536e+00 | |
1891 | - Transition dipole moment: 0 -> 9 1.446844e+00 3.087216e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00 | |
1892 | - Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756690e-04 -1.725773e-01 8.395424e-03 1.727836e-01 | |
1893 | - Transition dipole moment: 0 -> 11 -5.513921e-02 4.928958e-01 -4.940730e-02 4.984253e-01 -1.401499e-01 1.252817e+00 -1.255809e-01 1.266871e+00 | |
1894 | - Transition dipole moment: 0 -> 12 1.561487e-02 -1.254596e-01 -1.760370e-02 1.276473e-01 3.968904e-02 -3.188865e-01 -4.474414e-02 3.244470e-01 | |
1895 | - Transition dipole moment: 0 -> 13 -2.126705e-02 4.825681e-02 2.426553e-01 2.483196e-01 -5.405546e-02 1.226566e-01 6.167684e-01 6.311655e-01 | |
1896 | - Transition dipole moment: 0 -> 14 4.060984e-03 3.012895e-02 -9.722653e-03 3.191826e-02 1.032199e-02 7.658016e-02 -2.471252e-02 8.112813e-02 | |
1897 | - Transition dipole moment: 0 -> 15 -3.359887e-03 9.147330e-03 1.701081e-02 1.960434e-02 -8.539982e-03 2.325020e-02 4.323718e-02 4.982928e-02 | |
1898 | - Transition dipole moment: 0 -> 16 -2.234932e-02 -1.482090e-02 -3.104772e-01 3.116331e-01 -5.680632e-02 -3.767097e-02 -7.891544e-01 7.920926e-01 | |
1899 | - Transition dipole moment: 0 -> 17 -6.818628e-02 -3.487881e-01 3.087668e-02 3.567295e-01 -1.733123e-01 -8.865312e-01 7.848070e-02 9.067160e-01 | |
1900 | - Transition dipole moment: 0 -> 18 -9.342840e-03 -4.924344e-02 -1.463544e-02 5.221495e-02 -2.374714e-02 -1.251644e-01 -3.719959e-02 1.327172e-01 | |
1901 | - Transition dipole moment: 0 -> 19 2.292922e-03 5.785470e-03 -7.778824e-03 9.961890e-03 5.828028e-03 1.470520e-02 -1.977180e-02 2.532060e-02 | |
1902 | - Transition dipole moment: 0 -> 20 1.046725e-01 -8.610725e-02 -2.218837e-02 1.373431e-01 2.660511e-01 -2.188629e-01 -5.639721e-02 3.490913e-01 | |
1903 | - Transition dipole moment: 0 -> 21 4.037819e-03 4.589198e-03 3.282178e-04 6.121474e-03 1.026311e-02 1.166458e-02 8.342467e-04 1.555924e-02 | |
1904 | - Transition dipole moment: 0 -> 22 -6.754852e-03 -1.087044e-03 -5.918105e-03 9.046195e-03 -1.716912e-02 -2.762990e-03 -1.504232e-02 2.299314e-02 | |
1905 | - Transition dipole moment: 0 -> 23 -1.145055e-02 8.333460e-04 -1.294986e-03 1.155363e-02 -2.910439e-02 2.118155e-03 -3.291528e-03 2.936641e-02 | |
1906 | - Transition dipole moment: 0 -> 24 -2.563478e-03 -3.848771e-04 1.178934e-02 1.207096e-02 -6.515712e-03 -9.782602e-04 2.996552e-02 3.068133e-02 | |
1907 | - Transition dipole moment: 0 -> 25 -1.896886e-03 1.860548e-02 -2.411122e-02 3.051414e-02 -4.821404e-03 4.729041e-02 -6.128461e-02 7.755922e-02 | |
1908 | - Transition dipole moment: 0 -> 26 -2.007330e-03 -4.185941e-04 1.209026e-02 1.226291e-02 -5.102124e-03 -1.063960e-03 3.073039e-02 3.116922e-02 | |
1909 | - Transition dipole moment: 0 -> 27 2.832640e-03 1.867248e-02 -6.914629e-03 2.011212e-02 7.199855e-03 4.746071e-02 -1.757524e-02 5.111992e-02 | |
1910 | - Transition dipole moment: 0 -> 28 2.006594e-01 -3.609379e-01 -9.233621e-02 4.231623e-01 5.100254e-01 -9.174127e-01 -2.346953e-01 1.075571e+00 | |
1911 | - Transition dipole moment: 0 -> 29 2.018444e-02 -3.100199e-02 2.139262e-01 2.171013e-01 5.130373e-02 -7.879922e-02 5.437463e-01 5.518165e-01 | |
1912 | - Transition dipole moment: 0 -> 30 -1.127176e-02 8.478345e-03 -7.084530e-01 7.085934e-01 -2.864996e-02 2.154981e-02 -1.800708e+00 1.801065e+00 | |
1913 | - Transition dipole moment: 0 -> 31 -1.533196e-02 6.273929e-03 4.679623e-02 4.964190e-02 -3.896996e-02 1.594674e-02 1.189442e-01 1.261771e-01 | |
1914 | - Transition dipole moment: 0 -> 32 -1.151030e-01 -3.527774e-01 -2.333036e-02 3.718130e-01 -2.925627e-01 -8.966709e-01 -5.929987e-02 9.450546e-01 | |
1915 | - Transition dipole moment: 0 -> 33 -2.607870e-02 -6.920266e-02 4.280656e-02 8.544886e-02 -6.628545e-02 -1.758957e-01 1.088034e-01 2.171894e-01 | |
1916 | - Transition dipole moment: 0 -> 34 7.489474e-04 -5.931809e-02 5.238569e-01 5.272051e-01 1.903635e-03 -1.507716e-01 1.331512e+00 1.340022e+00 | |
1917 | - Transition dipole moment: 0 -> 35 3.873839e-02 7.291457e-01 2.215201e-02 7.305100e-01 9.846318e-02 1.853304e+00 5.630479e-02 1.856772e+00 | |
1918 | - Transition dipole moment: 0 -> 36 6.142092e-03 -9.265908e-04 -1.932325e-03 6.505209e-03 1.561164e-02 -2.355159e-03 -4.911480e-03 1.653460e-02 | |
1919 | - Transition dipole moment: 0 -> 37 8.256057e-03 1.547467e-03 -5.945178e-04 8.420842e-03 2.098481e-02 3.933268e-03 -1.511114e-03 2.140365e-02 | |
1920 | - Transition dipole moment: 0 -> 38 -1.189502e-02 6.240827e-03 3.435000e-03 1.386501e-02 -3.023412e-02 1.586260e-02 8.730901e-03 3.524135e-02 | |
1921 | - Transition dipole moment: 0 -> 39 -2.021949e-02 5.527217e-03 9.932560e-02 1.015133e-01 -5.139283e-02 1.404879e-02 2.524605e-01 2.580212e-01 | |
1922 | - Transition dipole moment: 0 -> 40 -8.111640e-02 8.219098e-02 -5.059860e-03 1.155891e-01 -2.061774e-01 2.089087e-01 -1.286088e-02 2.937981e-01 | |
1923 | - Transition dipole moment: 0 -> 41 -1.672453e-02 -2.714866e-02 -4.774663e-03 3.224216e-02 -4.250952e-02 -6.900503e-02 -1.213599e-02 8.195142e-02 | |
1924 | - Transition dipole moment: 0 -> 42 8.337932e-01 -1.078831e-02 -7.278959e-04 8.338633e-01 2.119291e+00 -2.742116e-02 -1.850127e-03 2.119469e+00 | |
1925 | - Transition dipole moment: 0 -> 43 7.419136e-01 -4.772481e-03 2.923170e-03 7.419347e-01 1.885757e+00 -1.213044e-02 7.429959e-03 1.885810e+00 | |
1926 | - Transition dipole moment: 0 -> 44 -2.530855e-02 1.083451e-03 4.685741e-02 5.326643e-02 -6.432792e-02 2.753857e-03 1.190997e-01 1.353898e-01 | |
1927 | - Transition dipole moment: 0 -> 45 -9.245010e-02 5.444181e-02 -4.147815e-03 1.073692e-01 -2.349848e-01 1.383773e-01 -1.054270e-02 2.729052e-01 | |
1928 | - Transition dipole moment: 0 -> 46 9.861139e-03 -8.298185e-04 -2.575424e-03 1.022563e-02 2.506452e-02 -2.109189e-03 -6.546076e-03 2.599096e-02 | |
1929 | - Transition dipole moment: 0 -> 47 4.835217e-02 5.930283e-04 -9.459628e-04 4.836505e-02 1.228990e-01 1.507328e-03 -2.404398e-03 1.229317e-01 | |
1930 | - Transition dipole moment: 0 -> 48 7.956080e-01 -1.839239e-03 2.799151e-03 7.956150e-01 2.022234e+00 -4.674881e-03 7.114734e-03 2.022252e+00 | |
1931 | - Transition dipole moment: 0 -> 49 -5.618849e-03 6.725825e-03 2.274381e-03 9.054336e-03 -1.428169e-02 1.709535e-02 5.780901e-03 2.301383e-02 | |
1932 | - | |
1933 | - | |
1934 | - Elapsed time(omp) for the CIS = 0.052477[s]. | |
1882 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
1883 | + Transition dipole moment: 0 -> 1 -6.419542e-01 -2.921654e-01 -6.153256e-02 7.079916e-01 -1.631685e+00 -7.426104e-01 -1.564002e-01 1.799536e+00 9.718859e-02 | |
1884 | + Transition dipole moment: 0 -> 2 7.602240e-02 1.175187e-01 1.423270e+00 1.430135e+00 1.932297e-01 2.987027e-01 3.617592e+00 3.635042e+00 4.193524e-01 | |
1885 | + Transition dipole moment: 0 -> 3 3.063121e-01 1.281283e+00 -1.740896e-01 1.328842e+00 7.785678e-01 3.256698e+00 -4.424917e-01 3.377581e+00 3.665834e-01 | |
1886 | + Transition dipole moment: 0 -> 4 9.440265e-02 2.239611e-01 1.521974e-01 2.867656e-01 2.399477e-01 5.692525e-01 3.868474e-01 7.288856e-01 1.713645e-02 | |
1887 | + Transition dipole moment: 0 -> 5 8.381559e-04 6.532430e-02 -8.311155e-02 1.057142e-01 2.130380e-03 1.660378e-01 -2.112485e-01 2.686988e-01 2.367815e-03 | |
1888 | + Transition dipole moment: 0 -> 6 4.855122e-02 1.551616e-02 -9.561939e-01 9.575515e-01 1.234049e-01 3.943815e-02 -2.430403e+00 2.433854e+00 1.945431e-01 | |
1889 | + Transition dipole moment: 0 -> 7 2.322756e-01 -3.683264e-01 -6.173221e-01 7.554488e-01 5.903858e-01 -9.361925e-01 -1.569077e+00 1.920160e+00 1.232470e-01 | |
1890 | + Transition dipole moment: 0 -> 8 9.259035e-01 -1.053718e+00 1.456943e-01 1.410265e+00 2.353413e+00 -2.678285e+00 3.703181e-01 3.584536e+00 4.319569e-01 | |
1891 | + Transition dipole moment: 0 -> 9 1.446844e+00 3.087216e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00 4.790412e-01 | |
1892 | + Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756690e-04 -1.725773e-01 8.395424e-03 1.727836e-01 1.021534e-03 | |
1893 | + Transition dipole moment: 0 -> 11 -5.513921e-02 4.928958e-01 -4.940730e-02 4.984253e-01 -1.401499e-01 1.252817e+00 -1.255809e-01 1.266871e+00 5.673802e-02 | |
1894 | + Transition dipole moment: 0 -> 12 1.561487e-02 -1.254596e-01 -1.760370e-02 1.276473e-01 3.968904e-02 -3.188865e-01 -4.474414e-02 3.244470e-01 3.743444e-03 | |
1895 | + Transition dipole moment: 0 -> 13 -2.126705e-02 4.825681e-02 2.426553e-01 2.483196e-01 -5.405546e-02 1.226566e-01 6.167684e-01 6.311655e-01 1.426802e-02 | |
1896 | + Transition dipole moment: 0 -> 14 4.060984e-03 3.012895e-02 -9.722653e-03 3.191826e-02 1.032199e-02 7.658016e-02 -2.471252e-02 8.112813e-02 2.456468e-04 | |
1897 | + Transition dipole moment: 0 -> 15 -3.359887e-03 9.147330e-03 1.701081e-02 1.960434e-02 -8.539982e-03 2.325020e-02 4.323718e-02 4.982928e-02 9.331459e-05 | |
1898 | + Transition dipole moment: 0 -> 16 -2.234932e-02 -1.482090e-02 -3.104772e-01 3.116331e-01 -5.680632e-02 -3.767097e-02 -7.891544e-01 7.920926e-01 2.382214e-02 | |
1899 | + Transition dipole moment: 0 -> 17 -6.818628e-02 -3.487881e-01 3.087668e-02 3.567295e-01 -1.733123e-01 -8.865312e-01 7.848070e-02 9.067160e-01 3.187607e-02 | |
1900 | + Transition dipole moment: 0 -> 18 -9.342840e-03 -4.924344e-02 -1.463544e-02 5.221495e-02 -2.374714e-02 -1.251644e-01 -3.719959e-02 1.327172e-01 6.878661e-04 | |
1901 | + Transition dipole moment: 0 -> 19 2.292922e-03 5.785470e-03 -7.778824e-03 9.961890e-03 5.828028e-03 1.470520e-02 -1.977180e-02 2.532060e-02 2.529284e-05 | |
1902 | + Transition dipole moment: 0 -> 20 1.046725e-01 -8.610725e-02 -2.218837e-02 1.373431e-01 2.660511e-01 -2.188629e-01 -5.639721e-02 3.490913e-01 4.939513e-03 | |
1903 | + Transition dipole moment: 0 -> 21 4.037819e-03 4.589198e-03 3.282178e-04 6.121474e-03 1.026311e-02 1.166458e-02 8.342467e-04 1.555924e-02 1.021540e-05 | |
1904 | + Transition dipole moment: 0 -> 22 -6.754852e-03 -1.087044e-03 -5.918105e-03 9.046195e-03 -1.716912e-02 -2.762990e-03 -1.504232e-02 2.299314e-02 2.332246e-05 | |
1905 | + Transition dipole moment: 0 -> 23 -1.145055e-02 8.333460e-04 -1.294986e-03 1.155363e-02 -2.910439e-02 2.118155e-03 -3.291528e-03 2.936641e-02 3.849848e-05 | |
1906 | + Transition dipole moment: 0 -> 24 -2.563478e-03 -3.848771e-04 1.178934e-02 1.207096e-02 -6.515712e-03 -9.782602e-04 2.996552e-02 3.068133e-02 4.474630e-05 | |
1907 | + Transition dipole moment: 0 -> 25 -1.896886e-03 1.860548e-02 -2.411122e-02 3.051414e-02 -4.821404e-03 4.729041e-02 -6.128461e-02 7.755922e-02 2.882437e-04 | |
1908 | + Transition dipole moment: 0 -> 26 -2.007330e-03 -4.185941e-04 1.209026e-02 1.226291e-02 -5.102124e-03 -1.063960e-03 3.073039e-02 3.116922e-02 4.673377e-05 | |
1909 | + Transition dipole moment: 0 -> 27 2.832640e-03 1.867248e-02 -6.914629e-03 2.011212e-02 7.199855e-03 4.746071e-02 -1.757524e-02 5.111992e-02 1.271087e-04 | |
1910 | + Transition dipole moment: 0 -> 28 2.006594e-01 -3.609379e-01 -9.233621e-02 4.231623e-01 5.100254e-01 -9.174127e-01 -2.346953e-01 1.075571e+00 5.766878e-02 | |
1911 | + Transition dipole moment: 0 -> 29 2.018444e-02 -3.100199e-02 2.139262e-01 2.171013e-01 5.130373e-02 -7.879922e-02 5.437463e-01 5.518165e-01 1.530069e-02 | |
1912 | + Transition dipole moment: 0 -> 30 -1.127176e-02 8.478345e-03 -7.084530e-01 7.085934e-01 -2.864996e-02 2.154981e-02 -1.800708e+00 1.801065e+00 1.639227e-01 | |
1913 | + Transition dipole moment: 0 -> 31 -1.533196e-02 6.273929e-03 4.679623e-02 4.964190e-02 -3.896996e-02 1.594674e-02 1.189442e-01 1.261771e-01 8.124371e-04 | |
1914 | + Transition dipole moment: 0 -> 32 -1.151030e-01 -3.527774e-01 -2.333036e-02 3.718130e-01 -2.925627e-01 -8.966709e-01 -5.929987e-02 9.450546e-01 4.560269e-02 | |
1915 | + Transition dipole moment: 0 -> 33 -2.607870e-02 -6.920266e-02 4.280656e-02 8.544886e-02 -6.628545e-02 -1.758957e-01 1.088034e-01 2.171894e-01 2.434477e-03 | |
1916 | + Transition dipole moment: 0 -> 34 7.489474e-04 -5.931809e-02 5.238569e-01 5.272051e-01 1.903635e-03 -1.507716e-01 1.331512e+00 1.340022e+00 9.377352e-02 | |
1917 | + Transition dipole moment: 0 -> 35 3.873839e-02 7.291457e-01 2.215201e-02 7.305100e-01 9.846318e-02 1.853304e+00 5.630479e-02 1.856772e+00 1.811786e-01 | |
1918 | + Transition dipole moment: 0 -> 36 6.142092e-03 -9.265908e-04 -1.932325e-03 6.505209e-03 1.561164e-02 -2.355159e-03 -4.911480e-03 1.653460e-02 2.125297e-05 | |
1919 | + Transition dipole moment: 0 -> 37 8.256057e-03 1.547467e-03 -5.945178e-04 8.420842e-03 2.098481e-02 3.933268e-03 -1.511114e-03 2.140365e-02 3.574301e-05 | |
1920 | + Transition dipole moment: 0 -> 38 -1.189502e-02 6.240827e-03 3.435000e-03 1.386501e-02 -3.023412e-02 1.586260e-02 8.730901e-03 3.524135e-02 9.801202e-05 | |
1921 | + Transition dipole moment: 0 -> 39 -2.021949e-02 5.527217e-03 9.932560e-02 1.015133e-01 -5.139283e-02 1.404879e-02 2.524605e-01 2.580212e-01 5.379883e-03 | |
1922 | + Transition dipole moment: 0 -> 40 -8.111640e-02 8.219098e-02 -5.059860e-03 1.155891e-01 -2.061774e-01 2.089087e-01 -1.286088e-02 2.937981e-01 7.006784e-03 | |
1923 | + Transition dipole moment: 0 -> 41 -1.672453e-02 -2.714866e-02 -4.774663e-03 3.224216e-02 -4.250952e-02 -6.900503e-02 -1.213599e-02 8.195142e-02 5.464878e-04 | |
1924 | + Transition dipole moment: 0 -> 42 8.337932e-01 -1.078831e-02 -7.278959e-04 8.338633e-01 2.119291e+00 -2.742116e-02 -1.850127e-03 2.119469e+00 3.726977e-01 | |
1925 | + Transition dipole moment: 0 -> 43 7.419136e-01 -4.772481e-03 2.923170e-03 7.419347e-01 1.885757e+00 -1.213044e-02 7.429959e-03 1.885810e+00 3.938046e-01 | |
1926 | + Transition dipole moment: 0 -> 44 -2.530855e-02 1.083451e-03 4.685741e-02 5.326643e-02 -6.432792e-02 2.753857e-03 1.190997e-01 1.353898e-01 2.114847e-03 | |
1927 | + Transition dipole moment: 0 -> 45 -9.245010e-02 5.444181e-02 -4.147815e-03 1.073692e-01 -2.349848e-01 1.383773e-01 -1.054270e-02 2.729052e-01 8.626636e-03 | |
1928 | + Transition dipole moment: 0 -> 46 9.861139e-03 -8.298185e-04 -2.575424e-03 1.022563e-02 2.506452e-02 -2.109189e-03 -6.546076e-03 2.599096e-02 7.964130e-05 | |
1929 | + Transition dipole moment: 0 -> 47 4.835217e-02 5.930283e-04 -9.459628e-04 4.836505e-02 1.228990e-01 1.507328e-03 -2.404398e-03 1.229317e-01 1.789100e-03 | |
1930 | + Transition dipole moment: 0 -> 48 7.956080e-01 -1.839239e-03 2.799151e-03 7.956150e-01 2.022234e+00 -4.674881e-03 7.114734e-03 2.022252e+00 4.860008e-01 | |
1931 | + Transition dipole moment: 0 -> 49 -5.618849e-03 6.725825e-03 2.274381e-03 9.054336e-03 -1.428169e-02 1.709535e-02 5.780901e-03 2.301383e-02 6.371277e-05 | |
1932 | + | |
1933 | + | |
1934 | + Elapsed time(omp) for the CIS = 0.033283[s]. | |
1935 | 1935 | ********** DONE: AM1-CIS ********** |
1936 | 1936 | |
1937 | 1937 |
@@ -1942,7 +1942,7 @@ geometry_end | | ||
1942 | 1942 | Electronic |
1943 | 1943 | (inc. core rep.): -1.216957e+01 -3.311535e+02 |
1944 | 1944 | Total: -1.216942e+01 -3.311495e+02 |
1945 | - Error: 3.183561e-07 8.662979e-06 | |
1945 | + Error: 3.183604e-07 8.663097e-06 | |
1946 | 1946 | |
1947 | 1947 | | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | |
1948 | 1948 | Atom coordinates: 0 C 1.930172e-04 3.775662e-02 -1.814071e-06 1.021403e-04 1.997994e-02 -9.599651e-07 |
@@ -1974,14 +1974,14 @@ geometry_end | | ||
1974 | 1974 | ========== DONE: MD step 5 |
1975 | 1975 | ********** DONE: Molecular dynamics ********** |
1976 | 1976 | Summary for memory usage: |
1977 | - Max Heap: 0.341064[MB]. | |
1977 | + Max Heap: 0.398536[MB]. | |
1978 | 1978 | Current Heap(Leaked): 0.000000[MB]. |
1979 | 1979 | |
1980 | 1980 | |
1981 | 1981 | >>>>> The MolDS finished normally! <<<<< |
1982 | - >>>>> CPU time: 2.44[s]. <<<<< | |
1983 | - >>>>> Elapsed time: 2[s]. <<<<< | |
1984 | - >>>>> Elapsed time(OMP): 2.53498[s]. <<<<< | |
1982 | + >>>>> CPU time: 0.831688[s]. <<<<< | |
1983 | + >>>>> Elapsed time: 1[s]. <<<<< | |
1984 | + >>>>> Elapsed time(OMP): 0.826963[s]. <<<<< | |
1985 | 1985 | >>>>> See you. <<<<< |
1986 | 1986 | |
1987 | 1987 |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:41 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:56 <<<<< | |
4 | 4 | |
5 | 5 | |
6 | 6 | ********** START: Parse input ********** |
@@ -124,13 +124,13 @@ h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end | | ||
124 | 124 | | [a.u.] | [Kcal/mol] | |
125 | 125 | Heats of formation: -2.736798e-02 -1.717367e+01 |
126 | 126 | |
127 | - Elapsed time(omp) for the SCF = 0.079837[s]. | |
127 | + Elapsed time(omp) for the SCF = 0.015832[s]. | |
128 | 128 | ********** DONE: MNDO-SCF ********** |
129 | 129 | |
130 | 130 | |
131 | 131 | ********** START: MNDO-CIS ********** |
132 | 132 | ----------- START: Calculation of the CIS matrix ----------- |
133 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.114006[s]. | |
133 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027096[s]. | |
134 | 134 | ----------- DONE: Calculation of the CIS matrix ----------- |
135 | 135 | |
136 | 136 | ====== START: Davidson-CIS ===== |
@@ -234,26 +234,26 @@ h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end | | ||
234 | 234 | Electronic dipole moment: 3 6.422312e-02 -7.270683e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848024e-02 4.129876e-02 1.693932e-01 |
235 | 235 | Electronic dipole moment: 4 6.389365e-02 -9.728068e-03 1.443746e-02 6.622291e-02 1.624015e-01 -2.472629e-02 3.669638e-02 1.683219e-01 |
236 | 236 | |
237 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
238 | - Transition dipole moment: 0 -> 1 -2.360388e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 | |
239 | - Transition dipole moment: 0 -> 2 -4.875580e-02 -3.176505e-02 -5.235532e-02 7.827660e-02 -1.239249e-01 -8.073871e-02 -1.330740e-01 1.989593e-01 | |
240 | - Transition dipole moment: 0 -> 3 -2.744886e-01 -2.689793e-01 -7.443261e-01 8.376844e-01 -6.976805e-01 -6.836774e-01 -1.891889e+00 2.129182e+00 | |
241 | - Transition dipole moment: 0 -> 4 3.996160e-01 5.793969e-01 -5.636634e-01 9.017262e-01 1.015723e+00 1.472680e+00 -1.432690e+00 2.291960e+00 | |
237 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
238 | + Transition dipole moment: 0 -> 1 -2.360388e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 2.178690e-02 | |
239 | + Transition dipole moment: 0 -> 2 -4.875580e-02 -3.176505e-02 -5.235532e-02 7.827660e-02 -1.239249e-01 -8.073871e-02 -1.330740e-01 1.989593e-01 1.358721e-03 | |
240 | + Transition dipole moment: 0 -> 3 -2.744886e-01 -2.689793e-01 -7.443261e-01 8.376844e-01 -6.976805e-01 -6.836774e-01 -1.891889e+00 2.129182e+00 1.576301e-01 | |
241 | + Transition dipole moment: 0 -> 4 3.996160e-01 5.793969e-01 -5.636634e-01 9.017262e-01 1.015723e+00 1.472680e+00 -1.432690e+00 2.291960e+00 1.839622e-01 | |
242 | 242 | |
243 | 243 | |
244 | - Elapsed time(omp) for the CIS = 0.523562[s]. | |
244 | + Elapsed time(omp) for the CIS = 0.129596[s]. | |
245 | 245 | ********** DONE: MNDO-CIS ********** |
246 | 246 | |
247 | 247 | |
248 | 248 | Summary for memory usage: |
249 | - Max Heap: 0.248520[MB]. | |
249 | + Max Heap: 0.322552[MB]. | |
250 | 250 | Current Heap(Leaked): 0.000000[MB]. |
251 | 251 | |
252 | 252 | |
253 | 253 | >>>>> The MolDS finished normally! <<<<< |
254 | - >>>>> CPU time: 0.6[s]. <<<<< | |
255 | - >>>>> Elapsed time: 1[s]. <<<<< | |
256 | - >>>>> Elapsed time(OMP): 0.61087[s]. <<<<< | |
254 | + >>>>> CPU time: 0.148184[s]. <<<<< | |
255 | + >>>>> Elapsed time: 0[s]. <<<<< | |
256 | + >>>>> Elapsed time(OMP): 0.146856[s]. <<<<< | |
257 | 257 | >>>>> See you. <<<<< |
258 | 258 | |
259 | 259 |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:54 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:56 <<<<< | |
4 | 4 | |
5 | 5 | |
6 | 6 | ********** START: Parse input ********** |
@@ -131,13 +131,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
131 | 131 | | [a.u.] | [Kcal/mol] | |
132 | 132 | Heats of formation: -2.736798e-02 -1.717367e+01 |
133 | 133 | |
134 | - Elapsed time(omp) for the SCF = 0.179242[s]. | |
134 | + Elapsed time(omp) for the SCF = 0.014998[s]. | |
135 | 135 | ********** DONE: MNDO-SCF ********** |
136 | 136 | |
137 | 137 | |
138 | 138 | ********** START: MNDO-CIS ********** |
139 | 139 | ----------- START: Calculation of the CIS matrix ----------- |
140 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.099399[s]. | |
140 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027120[s]. | |
141 | 141 | ----------- DONE: Calculation of the CIS matrix ----------- |
142 | 142 | |
143 | 143 | ====== START: Davidson-CIS ===== |
@@ -241,14 +241,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
241 | 241 | Electronic dipole moment: 3 6.422312e-02 -7.270683e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848024e-02 4.129876e-02 1.693932e-01 |
242 | 242 | Electronic dipole moment: 4 6.389365e-02 -9.728068e-03 1.443746e-02 6.622291e-02 1.624015e-01 -2.472629e-02 3.669638e-02 1.683219e-01 |
243 | 243 | |
244 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
245 | - Transition dipole moment: 0 -> 1 -2.360388e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 | |
246 | - Transition dipole moment: 0 -> 2 -4.875580e-02 -3.176505e-02 -5.235532e-02 7.827660e-02 -1.239249e-01 -8.073871e-02 -1.330740e-01 1.989593e-01 | |
247 | - Transition dipole moment: 0 -> 3 -2.744886e-01 -2.689793e-01 -7.443261e-01 8.376844e-01 -6.976805e-01 -6.836774e-01 -1.891889e+00 2.129182e+00 | |
248 | - Transition dipole moment: 0 -> 4 3.996160e-01 5.793969e-01 -5.636634e-01 9.017262e-01 1.015723e+00 1.472680e+00 -1.432690e+00 2.291960e+00 | |
244 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
245 | + Transition dipole moment: 0 -> 1 -2.360388e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 2.178690e-02 | |
246 | + Transition dipole moment: 0 -> 2 -4.875580e-02 -3.176505e-02 -5.235532e-02 7.827660e-02 -1.239249e-01 -8.073871e-02 -1.330740e-01 1.989593e-01 1.358721e-03 | |
247 | + Transition dipole moment: 0 -> 3 -2.744886e-01 -2.689793e-01 -7.443261e-01 8.376844e-01 -6.976805e-01 -6.836774e-01 -1.891889e+00 2.129182e+00 1.576301e-01 | |
248 | + Transition dipole moment: 0 -> 4 3.996160e-01 5.793969e-01 -5.636634e-01 9.017262e-01 1.015723e+00 1.472680e+00 -1.432690e+00 2.291960e+00 1.839622e-01 | |
249 | 249 | |
250 | 250 | |
251 | - Elapsed time(omp) for the CIS = 0.340516[s]. | |
251 | + Elapsed time(omp) for the CIS = 0.125945[s]. | |
252 | 252 | ********** DONE: MNDO-CIS ********** |
253 | 253 | |
254 | 254 |
@@ -345,13 +345,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
345 | 345 | | [a.u.] | [Kcal/mol] | |
346 | 346 | Heats of formation: -2.736965e-02 -1.717471e+01 |
347 | 347 | |
348 | - Elapsed time(omp) for the SCF = 0.045645[s]. | |
348 | + Elapsed time(omp) for the SCF = 0.004336[s]. | |
349 | 349 | ********** DONE: MNDO-SCF ********** |
350 | 350 | |
351 | 351 | |
352 | 352 | ********** START: MNDO-CIS ********** |
353 | 353 | ----------- START: Calculation of the CIS matrix ----------- |
354 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.081142[s]. | |
354 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027648[s]. | |
355 | 355 | ----------- DONE: Calculation of the CIS matrix ----------- |
356 | 356 | |
357 | 357 | ====== START: Davidson-CIS ===== |
@@ -455,14 +455,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
455 | 455 | Electronic dipole moment: 3 6.421649e-02 -7.273380e-03 1.624620e-02 6.663781e-02 1.632221e-01 -1.848709e-02 4.129373e-02 1.693765e-01 |
456 | 456 | Electronic dipole moment: 4 6.399617e-02 -9.717042e-03 1.444977e-02 6.632289e-02 1.626621e-01 -2.469826e-02 3.672766e-02 1.685760e-01 |
457 | 457 | |
458 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
459 | - Transition dipole moment: 0 -> 1 -2.361569e-01 -2.256353e-01 -4.341545e-02 3.294939e-01 -6.002510e-01 -5.735078e-01 -1.103511e-01 8.374902e-01 | |
460 | - Transition dipole moment: 0 -> 2 -4.870398e-02 -3.175744e-02 -5.222300e-02 7.815276e-02 -1.237932e-01 -8.071939e-02 -1.327377e-01 1.986446e-01 | |
461 | - Transition dipole moment: 0 -> 3 -2.742267e-01 -2.689651e-01 -7.445057e-01 8.377537e-01 -6.970149e-01 -6.836411e-01 -1.892345e+00 2.129358e+00 | |
462 | - Transition dipole moment: 0 -> 4 3.983858e-01 5.788941e-01 -5.638185e-01 9.009556e-01 1.012596e+00 1.471402e+00 -1.433084e+00 2.290001e+00 | |
458 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
459 | + Transition dipole moment: 0 -> 1 -2.361569e-01 -2.256353e-01 -4.341545e-02 3.294939e-01 -6.002510e-01 -5.735078e-01 -1.103511e-01 8.374902e-01 2.179453e-02 | |
460 | + Transition dipole moment: 0 -> 2 -4.870398e-02 -3.175744e-02 -5.222300e-02 7.815276e-02 -1.237932e-01 -8.071939e-02 -1.327377e-01 1.986446e-01 1.354415e-03 | |
461 | + Transition dipole moment: 0 -> 3 -2.742267e-01 -2.689651e-01 -7.445057e-01 8.377537e-01 -6.970149e-01 -6.836411e-01 -1.892345e+00 2.129358e+00 1.576549e-01 | |
462 | + Transition dipole moment: 0 -> 4 3.983858e-01 5.788941e-01 -5.638185e-01 9.009556e-01 1.012596e+00 1.471402e+00 -1.433084e+00 2.290001e+00 1.836460e-01 | |
463 | 463 | |
464 | 464 | |
465 | - Elapsed time(omp) for the CIS = 0.483131[s]. | |
465 | + Elapsed time(omp) for the CIS = 0.125251[s]. | |
466 | 466 | ********** DONE: MNDO-CIS ********** |
467 | 467 | |
468 | 468 |
@@ -473,7 +473,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
473 | 473 | Electronic |
474 | 474 | (inc. core rep.): -1.225091e+01 -3.333670e+02 |
475 | 475 | Total: -1.225091e+01 -3.333668e+02 |
476 | - Error: 2.668212e-07 7.260631e-06 | |
476 | + Error: 2.668212e-07 7.260632e-06 | |
477 | 477 | |
478 | 478 | | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | |
479 | 479 | Atom coordinates: 0 C 5.629593e-06 3.779274e-02 -1.975684e-07 2.979052e-06 1.999906e-02 -1.045487e-07 |
@@ -561,13 +561,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
561 | 561 | | [a.u.] | [Kcal/mol] | |
562 | 562 | Heats of formation: -2.737462e-02 -1.717783e+01 |
563 | 563 | |
564 | - Elapsed time(omp) for the SCF = 0.030728[s]. | |
564 | + Elapsed time(omp) for the SCF = 0.004560[s]. | |
565 | 565 | ********** DONE: MNDO-SCF ********** |
566 | 566 | |
567 | 567 | |
568 | 568 | ********** START: MNDO-CIS ********** |
569 | 569 | ----------- START: Calculation of the CIS matrix ----------- |
570 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.179557[s]. | |
570 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.026907[s]. | |
571 | 571 | ----------- DONE: Calculation of the CIS matrix ----------- |
572 | 572 | |
573 | 573 | ====== START: Davidson-CIS ===== |
@@ -671,14 +671,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
671 | 671 | Electronic dipole moment: 3 6.419240e-02 -7.279818e-03 1.624111e-02 6.661407e-02 1.631609e-01 -1.850345e-02 4.128078e-02 1.693161e-01 |
672 | 672 | Electronic dipole moment: 4 6.428278e-02 -9.684337e-03 1.448468e-02 6.660231e-02 1.633906e-01 -2.461513e-02 3.681640e-02 1.692862e-01 |
673 | 673 | |
674 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
675 | - Transition dipole moment: 0 -> 1 -2.365142e-01 -2.255295e-01 -4.338830e-02 3.296742e-01 -6.011592e-01 -5.732389e-01 -1.102821e-01 8.379483e-01 | |
676 | - Transition dipole moment: 0 -> 2 -4.854767e-02 -3.173502e-02 -5.181655e-02 7.777495e-02 -1.233959e-01 -8.066240e-02 -1.317046e-01 1.976842e-01 | |
677 | - Transition dipole moment: 0 -> 3 -2.734493e-01 -2.689363e-01 -7.450899e-01 8.380097e-01 -6.950390e-01 -6.835680e-01 -1.893830e+00 2.130009e+00 | |
678 | - Transition dipole moment: 0 -> 4 3.948344e-01 5.775133e-01 -5.642286e-01 8.987601e-01 1.003569e+00 1.467893e+00 -1.434126e+00 2.284421e+00 | |
674 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
675 | + Transition dipole moment: 0 -> 1 -2.365142e-01 -2.255295e-01 -4.338830e-02 3.296742e-01 -6.011592e-01 -5.732389e-01 -1.102821e-01 8.379483e-01 2.181763e-02 | |
676 | + Transition dipole moment: 0 -> 2 -4.854767e-02 -3.173502e-02 -5.181655e-02 7.777495e-02 -1.233959e-01 -8.066240e-02 -1.317046e-01 1.976842e-01 1.341324e-03 | |
677 | + Transition dipole moment: 0 -> 3 -2.734493e-01 -2.689363e-01 -7.450899e-01 8.380097e-01 -6.950390e-01 -6.835680e-01 -1.893830e+00 2.130009e+00 1.577478e-01 | |
678 | + Transition dipole moment: 0 -> 4 3.948344e-01 5.775133e-01 -5.642286e-01 8.987601e-01 1.003569e+00 1.467893e+00 -1.434126e+00 2.284421e+00 1.827467e-01 | |
679 | 679 | |
680 | 680 | |
681 | - Elapsed time(omp) for the CIS = 0.658062[s]. | |
681 | + Elapsed time(omp) for the CIS = 0.124487[s]. | |
682 | 682 | ********** DONE: MNDO-CIS ********** |
683 | 683 | |
684 | 684 |
@@ -777,13 +777,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
777 | 777 | | [a.u.] | [Kcal/mol] | |
778 | 778 | Heats of formation: -2.738286e-02 -1.718300e+01 |
779 | 779 | |
780 | - Elapsed time(omp) for the SCF = 0.042481[s]. | |
780 | + Elapsed time(omp) for the SCF = 0.004494[s]. | |
781 | 781 | ********** DONE: MNDO-SCF ********** |
782 | 782 | |
783 | 783 | |
784 | 784 | ********** START: MNDO-CIS ********** |
785 | 785 | ----------- START: Calculation of the CIS matrix ----------- |
786 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.041594[s]. | |
786 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.026884[s]. | |
787 | 787 | ----------- DONE: Calculation of the CIS matrix ----------- |
788 | 788 | |
789 | 789 | ====== START: Davidson-CIS ===== |
@@ -893,14 +893,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
893 | 893 | Electronic dipole moment: 3 6.415144e-02 -7.289854e-03 1.623281e-02 6.657367e-02 1.630567e-01 -1.852897e-02 4.125968e-02 1.692134e-01 |
894 | 894 | Electronic dipole moment: 4 6.473717e-02 -9.631403e-03 1.453993e-02 6.704531e-02 1.645455e-01 -2.448059e-02 3.695682e-02 1.704122e-01 |
895 | 895 | |
896 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
897 | - Transition dipole moment: 0 -> 1 -2.371075e-01 -2.253536e-01 -4.334318e-02 3.299740e-01 -6.026672e-01 -5.727920e-01 -1.101674e-01 8.387105e-01 | |
898 | - Transition dipole moment: 0 -> 2 -4.828874e-02 -3.169802e-02 -5.113919e-02 7.714781e-02 -1.227378e-01 -8.056835e-02 -1.299829e-01 1.960902e-01 | |
899 | - Transition dipole moment: 0 -> 3 -2.721627e-01 -2.688909e-01 -7.460589e-01 8.384383e-01 -6.917688e-01 -6.834527e-01 -1.896293e+00 2.131098e+00 | |
900 | - Transition dipole moment: 0 -> 4 3.890871e-01 5.752886e-01 -5.648526e-01 8.952118e-01 9.889609e-01 1.462238e+00 -1.435712e+00 2.275402e+00 | |
896 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
897 | + Transition dipole moment: 0 -> 1 -2.371075e-01 -2.253536e-01 -4.334318e-02 3.299740e-01 -6.026672e-01 -5.727920e-01 -1.101674e-01 8.387105e-01 2.185608e-02 | |
898 | + Transition dipole moment: 0 -> 2 -4.828874e-02 -3.169802e-02 -5.113919e-02 7.714781e-02 -1.227378e-01 -8.056835e-02 -1.299829e-01 1.960902e-01 1.319734e-03 | |
899 | + Transition dipole moment: 0 -> 3 -2.721627e-01 -2.688909e-01 -7.460589e-01 8.384383e-01 -6.917688e-01 -6.834527e-01 -1.896293e+00 2.131098e+00 1.579034e-01 | |
900 | + Transition dipole moment: 0 -> 4 3.890871e-01 5.752886e-01 -5.648526e-01 8.952118e-01 9.889609e-01 1.462238e+00 -1.435712e+00 2.275402e+00 1.812979e-01 | |
901 | 901 | |
902 | 902 | |
903 | - Elapsed time(omp) for the CIS = 0.350397[s]. | |
903 | + Elapsed time(omp) for the CIS = 0.145068[s]. | |
904 | 904 | ********** DONE: MNDO-CIS ********** |
905 | 905 | |
906 | 906 |
@@ -1000,13 +1000,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
1000 | 1000 | | [a.u.] | [Kcal/mol] | |
1001 | 1001 | Heats of formation: -2.739430e-02 -1.719018e+01 |
1002 | 1002 | |
1003 | - Elapsed time(omp) for the SCF = 0.027733[s]. | |
1003 | + Elapsed time(omp) for the SCF = 0.004876[s]. | |
1004 | 1004 | ********** DONE: MNDO-SCF ********** |
1005 | 1005 | |
1006 | 1006 | |
1007 | 1007 | ********** START: MNDO-CIS ********** |
1008 | 1008 | ----------- START: Calculation of the CIS matrix ----------- |
1009 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.040543[s]. | |
1009 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027862[s]. | |
1010 | 1010 | ----------- DONE: Calculation of the CIS matrix ----------- |
1011 | 1011 | |
1012 | 1012 | ====== START: Davidson-CIS ===== |
@@ -1116,14 +1116,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
1116 | 1116 | Electronic dipole moment: 3 6.409246e-02 -7.304616e-03 1.622072e-02 6.651550e-02 1.629068e-01 -1.856649e-02 4.122897e-02 1.690656e-01 |
1117 | 1117 | Electronic dipole moment: 4 6.532867e-02 -9.562093e-03 1.461092e-02 6.762209e-02 1.660489e-01 -2.430442e-02 3.713725e-02 1.718783e-01 |
1118 | 1118 | |
1119 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
1120 | - Transition dipole moment: 0 -> 1 -2.379397e-01 -2.251065e-01 -4.327978e-02 3.303958e-01 -6.047825e-01 -5.721639e-01 -1.100063e-01 8.397826e-01 | |
1121 | - Transition dipole moment: 0 -> 2 -4.792573e-02 -3.164589e-02 -5.018202e-02 7.626646e-02 -1.218151e-01 -8.043585e-02 -1.275500e-01 1.938501e-01 | |
1122 | - Transition dipole moment: 0 -> 3 -2.703727e-01 -2.688357e-01 -7.474258e-01 8.390586e-01 -6.872190e-01 -6.833122e-01 -1.899767e+00 2.132675e+00 | |
1123 | - Transition dipole moment: 0 -> 4 -3.813573e-01 -5.723361e-01 5.656245e-01 8.904678e-01 -9.693136e-01 -1.454734e+00 1.437674e+00 2.263344e+00 | |
1119 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
1120 | + Transition dipole moment: 0 -> 1 -2.379397e-01 -2.251065e-01 -4.327978e-02 3.303958e-01 -6.047825e-01 -5.721639e-01 -1.100063e-01 8.397826e-01 2.191022e-02 | |
1121 | + Transition dipole moment: 0 -> 2 -4.792573e-02 -3.164589e-02 -5.018202e-02 7.626646e-02 -1.218151e-01 -8.043585e-02 -1.275500e-01 1.938501e-01 1.289691e-03 | |
1122 | + Transition dipole moment: 0 -> 3 -2.703727e-01 -2.688357e-01 -7.474258e-01 8.390586e-01 -6.872190e-01 -6.833122e-01 -1.899767e+00 2.132675e+00 1.581290e-01 | |
1123 | + Transition dipole moment: 0 -> 4 -3.813573e-01 -5.723361e-01 5.656245e-01 8.904678e-01 -9.693136e-01 -1.454734e+00 1.437674e+00 2.263344e+00 1.793693e-01 | |
1124 | 1124 | |
1125 | 1125 | |
1126 | - Elapsed time(omp) for the CIS = 0.243290[s]. | |
1126 | + Elapsed time(omp) for the CIS = 0.146349[s]. | |
1127 | 1127 | ********** DONE: MNDO-CIS ********** |
1128 | 1128 | |
1129 | 1129 |
@@ -1134,7 +1134,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
1134 | 1134 | Electronic |
1135 | 1135 | (inc. core rep.): -1.225099e+01 -3.333690e+02 |
1136 | 1136 | Total: -1.225091e+01 -3.333668e+02 |
1137 | - Error: 2.970267e-07 8.082573e-06 | |
1137 | + Error: 2.970267e-07 8.082574e-06 | |
1138 | 1138 | |
1139 | 1139 | | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | |
1140 | 1140 | Atom coordinates: 0 C 9.004197e-05 3.776607e-02 -3.159317e-06 4.764816e-05 1.998495e-02 -1.671838e-06 |
@@ -1223,13 +1223,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
1223 | 1223 | | [a.u.] | [Kcal/mol] | |
1224 | 1224 | Heats of formation: -2.740883e-02 -1.719930e+01 |
1225 | 1225 | |
1226 | - Elapsed time(omp) for the SCF = 0.024567[s]. | |
1226 | + Elapsed time(omp) for the SCF = 0.004775[s]. | |
1227 | 1227 | ********** DONE: MNDO-SCF ********** |
1228 | 1228 | |
1229 | 1229 | |
1230 | 1230 | ********** START: MNDO-CIS ********** |
1231 | 1231 | ----------- START: Calculation of the CIS matrix ----------- |
1232 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.044449[s]. | |
1232 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.026866[s]. | |
1233 | 1233 | ----------- DONE: Calculation of the CIS matrix ----------- |
1234 | 1234 | |
1235 | 1235 | ====== START: Davidson-CIS ===== |
@@ -1339,14 +1339,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
1339 | 1339 | Electronic dipole moment: 3 6.401587e-02 -7.323088e-03 1.620510e-02 6.643993e-02 1.627121e-01 -1.861344e-02 4.118926e-02 1.688735e-01 |
1340 | 1340 | Electronic dipole moment: 4 6.601806e-02 -9.479380e-03 1.469258e-02 6.829433e-02 1.678012e-01 -2.409418e-02 3.734481e-02 1.735869e-01 |
1341 | 1341 | |
1342 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
1343 | - Transition dipole moment: 0 -> 1 -2.390051e-01 -2.247895e-01 -4.319846e-02 3.309378e-01 -6.074905e-01 -5.713580e-01 -1.097996e-01 8.411602e-01 | |
1344 | - Transition dipole moment: 0 -> 2 -4.746319e-02 -3.157918e-02 -4.895199e-02 7.514184e-02 -1.206394e-01 -8.026628e-02 -1.244236e-01 1.909915e-01 | |
1345 | - Transition dipole moment: 0 -> 3 -2.681048e-01 -2.687740e-01 -7.491669e-01 8.398635e-01 -6.814545e-01 -6.831555e-01 -1.904193e+00 2.134720e+00 | |
1346 | - Transition dipole moment: 0 -> 4 -3.719799e-01 -5.688048e-01 5.664620e-01 8.847526e-01 -9.454788e-01 -1.445758e+00 1.439803e+00 2.248817e+00 | |
1342 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
1343 | + Transition dipole moment: 0 -> 1 -2.390051e-01 -2.247895e-01 -4.319846e-02 3.309378e-01 -6.074905e-01 -5.713580e-01 -1.097996e-01 8.411602e-01 2.197989e-02 | |
1344 | + Transition dipole moment: 0 -> 2 -4.746319e-02 -3.157918e-02 -4.895199e-02 7.514184e-02 -1.206394e-01 -8.026628e-02 -1.244236e-01 1.909915e-01 1.251858e-03 | |
1345 | + Transition dipole moment: 0 -> 3 -2.681048e-01 -2.687740e-01 -7.491669e-01 8.398635e-01 -6.814545e-01 -6.831555e-01 -1.904193e+00 2.134720e+00 1.584220e-01 | |
1346 | + Transition dipole moment: 0 -> 4 -3.719799e-01 -5.688048e-01 5.664620e-01 8.847526e-01 -9.454788e-01 -1.445758e+00 1.439803e+00 2.248817e+00 1.770586e-01 | |
1347 | 1347 | |
1348 | 1348 | |
1349 | - Elapsed time(omp) for the CIS = 0.237090[s]. | |
1349 | + Elapsed time(omp) for the CIS = 0.144641[s]. | |
1350 | 1350 | ********** DONE: MNDO-CIS ********** |
1351 | 1351 | |
1352 | 1352 |
@@ -1357,7 +1357,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
1357 | 1357 | Electronic |
1358 | 1358 | (inc. core rep.): -1.225103e+01 -3.333703e+02 |
1359 | 1359 | Total: -1.225091e+01 -3.333668e+02 |
1360 | - Error: 2.892472e-07 7.870879e-06 | |
1360 | + Error: 2.892472e-07 7.870880e-06 | |
1361 | 1361 | |
1362 | 1362 | | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | |
1363 | 1363 | Atom coordinates: 0 C 1.406618e-04 3.775010e-02 -4.934796e-06 7.443502e-05 1.997649e-02 -2.611381e-06 |
@@ -1389,14 +1389,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
1389 | 1389 | ========== DONE: MD step 5 |
1390 | 1390 | ********** DONE: Molecular dynamics ********** |
1391 | 1391 | Summary for memory usage: |
1392 | - Max Heap: 0.261504[MB]. | |
1392 | + Max Heap: 0.329184[MB]. | |
1393 | 1393 | Current Heap(Leaked): 0.000000[MB]. |
1394 | 1394 | |
1395 | 1395 | |
1396 | 1396 | >>>>> The MolDS finished normally! <<<<< |
1397 | - >>>>> CPU time: 5.68[s]. <<<<< | |
1398 | - >>>>> Elapsed time: 6[s]. <<<<< | |
1399 | - >>>>> Elapsed time(OMP): 5.87215[s]. <<<<< | |
1397 | + >>>>> CPU time: 1.44464[s]. <<<<< | |
1398 | + >>>>> Elapsed time: 2[s]. <<<<< | |
1399 | + >>>>> Elapsed time(OMP): 1.4401[s]. <<<<< | |
1400 | 1400 | >>>>> See you. <<<<< |
1401 | 1401 | |
1402 | 1402 |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:41 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:58 <<<<< | |
4 | 4 | |
5 | 5 | |
6 | 6 | ********** START: Parse input ********** |
@@ -121,13 +121,13 @@ h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | | ||
121 | 121 | | [a.u.] | [Kcal/mol] | |
122 | 122 | Heats of formation: -2.736798e-02 -1.717367e+01 |
123 | 123 | |
124 | - Elapsed time(omp) for the SCF = 0.086234[s]. | |
124 | + Elapsed time(omp) for the SCF = 0.016044[s]. | |
125 | 125 | ********** DONE: MNDO-SCF ********** |
126 | 126 | |
127 | 127 | |
128 | 128 | ********** START: MNDO-CIS ********** |
129 | 129 | ----------- START: Calculation of the CIS matrix ----------- |
130 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.114417[s]. | |
130 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027229[s]. | |
131 | 131 | ----------- DONE: Calculation of the CIS matrix ----------- |
132 | 132 | |
133 | 133 | ====== START: Direct-CIS ===== |
@@ -290,71 +290,71 @@ h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | | ||
290 | 290 | Electronic dipole moment: 48 4.932296e-02 -3.617353e-02 -5.127374e-03 6.138052e-02 1.253665e-01 -9.194396e-02 -1.303249e-02 1.560138e-01 |
291 | 291 | Electronic dipole moment: 49 -1.127216e-01 -2.881608e-02 -5.315066e-03 1.164679e-01 -2.865097e-01 -7.324318e-02 -1.350955e-02 2.960319e-01 |
292 | 292 | |
293 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
294 | - Transition dipole moment: 0 -> 1 -2.360387e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 | |
295 | - Transition dipole moment: 0 -> 2 -4.875575e-02 -3.176503e-02 -5.235533e-02 7.827656e-02 -1.239248e-01 -8.073866e-02 -1.330740e-01 1.989592e-01 | |
296 | - Transition dipole moment: 0 -> 3 2.744887e-01 2.689792e-01 7.443261e-01 8.376844e-01 6.976807e-01 6.836770e-01 1.891889e+00 2.129182e+00 | |
297 | - Transition dipole moment: 0 -> 4 3.996167e-01 5.793968e-01 -5.636635e-01 9.017266e-01 1.015725e+00 1.472680e+00 -1.432690e+00 2.291961e+00 | |
298 | - Transition dipole moment: 0 -> 5 4.877005e-01 4.122252e-01 1.006981e-01 6.464684e-01 1.239611e+00 1.047772e+00 2.559490e-01 1.643159e+00 | |
299 | - Transition dipole moment: 0 -> 6 3.355234e-01 3.723608e-01 -2.518488e-01 5.609423e-01 8.528156e-01 9.464469e-01 -6.401358e-01 1.425773e+00 | |
300 | - Transition dipole moment: 0 -> 7 6.632080e-02 -3.983251e-01 -6.828335e-01 7.932988e-01 1.685707e-01 -1.012442e+00 -1.735590e+00 2.016365e+00 | |
301 | - Transition dipole moment: 0 -> 8 -1.583529e-01 1.902825e-02 -1.090962e+00 1.102559e+00 -4.024930e-01 4.836501e-02 -2.772951e+00 2.802427e+00 | |
302 | - Transition dipole moment: 0 -> 9 1.401469e+00 -5.990980e-01 -9.663070e-02 1.527211e+00 3.562181e+00 -1.522755e+00 -2.456108e-01 3.881783e+00 | |
303 | - Transition dipole moment: 0 -> 10 5.665600e-02 -5.238240e-03 -9.074267e-02 1.071054e-01 1.440052e-01 -1.331428e-02 -2.306449e-01 2.722349e-01 | |
304 | - Transition dipole moment: 0 -> 11 -1.214588e-01 1.677669e-01 -5.925346e-01 6.276904e-01 -3.087174e-01 4.264210e-01 -1.506073e+00 1.595430e+00 | |
305 | - Transition dipole moment: 0 -> 12 1.794251e-01 1.052361e+00 -5.155568e-03 1.067559e+00 4.560532e-01 2.674835e+00 -1.310415e-02 2.713466e+00 | |
306 | - Transition dipole moment: 0 -> 13 -1.125155e-01 -7.193078e-01 3.494532e-02 7.288927e-01 -2.859860e-01 -1.828298e+00 8.882217e-02 1.852661e+00 | |
307 | - Transition dipole moment: 0 -> 14 5.853659e-03 -2.196325e-02 7.292479e-04 2.274162e-02 1.487852e-02 -5.582502e-02 1.853564e-03 5.780346e-02 | |
308 | - Transition dipole moment: 0 -> 15 -4.714417e-03 -2.031786e-02 1.904090e-02 2.824177e-02 -1.198286e-02 -5.164287e-02 4.839716e-02 7.178342e-02 | |
309 | - Transition dipole moment: 0 -> 16 -3.144012e-03 2.595708e-02 3.117561e-03 2.633200e-02 -7.991283e-03 6.597634e-02 7.924051e-03 6.692928e-02 | |
310 | - Transition dipole moment: 0 -> 17 5.716681e-03 -3.902989e-02 1.927063e-02 4.390183e-02 1.453036e-02 -9.920411e-02 4.898107e-02 1.115873e-01 | |
311 | - Transition dipole moment: 0 -> 18 1.217759e-02 4.431777e-02 5.355387e-01 5.375073e-01 3.095236e-02 1.126446e-01 1.361204e+00 1.366208e+00 | |
312 | - Transition dipole moment: 0 -> 19 1.834014e-01 3.809597e-01 -6.849096e-02 4.283193e-01 4.661599e-01 9.683032e-01 -1.740867e-01 1.088679e+00 | |
313 | - Transition dipole moment: 0 -> 20 -4.301625e-01 3.593323e-01 3.918252e-02 5.618672e-01 -1.093364e+00 9.133318e-01 9.959205e-02 1.428124e+00 | |
314 | - Transition dipole moment: 0 -> 21 1.154782e-02 -1.003148e-02 -3.862933e-03 1.577673e-02 2.935165e-02 -2.549748e-02 -9.818599e-03 4.010044e-02 | |
315 | - Transition dipole moment: 0 -> 22 -7.588915e-03 4.051621e-03 5.564166e-03 1.024535e-02 -1.928910e-02 1.029820e-02 1.414270e-02 2.604109e-02 | |
316 | - Transition dipole moment: 0 -> 23 -1.116728e-02 8.656840e-03 9.517955e-05 1.413004e-02 -2.838440e-02 2.200350e-02 2.419223e-04 3.591499e-02 | |
317 | - Transition dipole moment: 0 -> 24 -5.015880e-03 -3.864287e-04 8.021159e-03 9.468229e-03 -1.274910e-02 -9.822039e-04 2.038776e-02 2.406584e-02 | |
318 | - Transition dipole moment: 0 -> 25 -2.631043e-03 1.489079e-02 -1.733266e-02 2.300172e-02 -6.687445e-03 3.784863e-02 -4.405523e-02 5.846455e-02 | |
319 | - Transition dipole moment: 0 -> 26 -1.126921e-03 -1.840420e-03 1.095856e-02 1.116903e-02 -2.864348e-03 -4.677881e-03 2.785389e-02 2.838884e-02 | |
320 | - Transition dipole moment: 0 -> 27 5.968013e-03 8.010661e-03 -4.444642e-03 1.093356e-02 1.516918e-02 2.036107e-02 -1.129716e-02 2.779034e-02 | |
321 | - Transition dipole moment: 0 -> 28 2.808319e-01 -2.425276e-01 -3.630171e-02 3.728324e-01 7.138037e-01 -6.164438e-01 -9.226977e-02 9.476457e-01 | |
322 | - Transition dipole moment: 0 -> 29 1.950166e-02 -1.269593e-02 3.578731e-02 4.268762e-02 4.956829e-02 -3.226983e-02 9.096228e-02 1.085011e-01 | |
323 | - Transition dipole moment: 0 -> 30 -1.409800e-03 1.685658e-02 -4.273780e-01 4.277126e-01 -3.583354e-03 4.284517e-02 -1.086287e+00 1.087137e+00 | |
324 | - Transition dipole moment: 0 -> 31 -1.729818e-01 -2.439997e-01 -2.899172e-02 3.004980e-01 -4.396759e-01 -6.201854e-01 -7.368961e-02 7.637899e-01 | |
325 | - Transition dipole moment: 0 -> 32 -5.047656e-03 3.107946e-02 8.308221e-02 8.884855e-02 -1.282986e-02 7.899612e-02 2.111739e-01 2.258305e-01 | |
326 | - Transition dipole moment: 0 -> 33 -1.296065e-02 -4.580800e-02 2.501642e-01 2.546536e-01 -3.294268e-02 -1.164323e-01 6.358541e-01 6.472651e-01 | |
327 | - Transition dipole moment: 0 -> 34 1.006160e-02 2.497045e-02 4.982753e-01 4.990021e-01 2.557404e-02 6.346858e-02 1.266490e+00 1.268337e+00 | |
328 | - Transition dipole moment: 0 -> 35 3.174155e-02 5.963399e-01 -8.384091e-03 5.972430e-01 8.067899e-02 1.515745e+00 -2.131024e-02 1.518040e+00 | |
329 | - Transition dipole moment: 0 -> 36 3.822274e-03 -1.521681e-03 -3.664966e-03 5.509743e-03 9.715254e-03 -3.867728e-03 -9.315417e-03 1.400437e-02 | |
330 | - Transition dipole moment: 0 -> 37 6.757494e-03 1.209955e-03 -1.531207e-03 7.033656e-03 1.717584e-02 3.075401e-03 -3.891941e-03 1.787777e-02 | |
331 | - Transition dipole moment: 0 -> 38 -1.340737e-03 5.242873e-03 3.600175e-03 6.499735e-03 -3.407814e-03 1.332606e-02 9.150735e-03 1.652068e-02 | |
332 | - Transition dipole moment: 0 -> 39 -5.562954e-03 5.139471e-03 1.094995e-01 1.097611e-01 -1.413962e-02 1.306323e-02 2.783199e-01 2.789849e-01 | |
333 | - Transition dipole moment: 0 -> 40 1.723193e-02 -9.195695e-02 2.772733e-03 9.359865e-02 4.379920e-02 -2.337313e-01 7.047587e-03 2.379041e-01 | |
334 | - Transition dipole moment: 0 -> 41 -1.134068e-01 2.071375e-03 -4.754686e-04 1.134267e-01 -2.882515e-01 5.264911e-03 -1.208521e-03 2.883021e-01 | |
335 | - Transition dipole moment: 0 -> 42 6.425130e-01 -1.431233e-02 -2.199972e-03 6.426762e-01 1.633106e+00 -3.637832e-02 -5.591773e-03 1.633520e+00 | |
336 | - Transition dipole moment: 0 -> 43 4.552986e-01 7.378789e-03 4.591023e-03 4.553815e-01 1.157254e+00 1.875502e-02 1.166922e-02 1.157465e+00 | |
337 | - Transition dipole moment: 0 -> 44 -1.891843e-02 2.693964e-03 1.152171e-01 1.167910e-01 -4.808586e-02 6.847374e-03 2.928526e-01 2.968532e-01 | |
338 | - Transition dipole moment: 0 -> 45 -6.041973e-02 1.177252e-01 -5.404825e-03 1.324348e-01 -1.535717e-01 2.992278e-01 -1.373770e-02 3.366159e-01 | |
339 | - Transition dipole moment: 0 -> 46 4.070836e-03 3.936023e-04 -9.592921e-04 4.200817e-03 1.034703e-02 1.000437e-03 -2.438278e-03 1.067742e-02 | |
340 | - Transition dipole moment: 0 -> 47 -1.192601e-02 -2.635007e-04 1.776155e-04 1.193024e-02 -3.031289e-02 -6.697522e-04 4.514536e-04 3.032365e-02 | |
341 | - Transition dipole moment: 0 -> 48 7.676737e-01 -3.526627e-03 2.422755e-03 7.676856e-01 1.951232e+00 -8.963793e-03 6.158030e-03 1.951263e+00 | |
342 | - Transition dipole moment: 0 -> 49 7.232074e-03 6.059602e-03 2.367865e-03 9.727716e-03 1.838210e-02 1.540197e-02 6.018514e-03 2.472539e-02 | |
343 | - | |
344 | - | |
345 | - Elapsed time(omp) for the CIS = 0.142660[s]. | |
293 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
294 | + Transition dipole moment: 0 -> 1 -2.360387e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 2.178690e-02 | |
295 | + Transition dipole moment: 0 -> 2 -4.875575e-02 -3.176503e-02 -5.235533e-02 7.827656e-02 -1.239248e-01 -8.073866e-02 -1.330740e-01 1.989592e-01 1.358719e-03 | |
296 | + Transition dipole moment: 0 -> 3 2.744887e-01 2.689792e-01 7.443261e-01 8.376844e-01 6.976807e-01 6.836770e-01 1.891889e+00 2.129182e+00 1.576301e-01 | |
297 | + Transition dipole moment: 0 -> 4 3.996167e-01 5.793968e-01 -5.636635e-01 9.017266e-01 1.015725e+00 1.472680e+00 -1.432690e+00 2.291961e+00 1.839623e-01 | |
298 | + Transition dipole moment: 0 -> 5 4.877005e-01 4.122252e-01 1.006981e-01 6.464684e-01 1.239611e+00 1.047772e+00 2.559490e-01 1.643159e+00 9.461672e-02 | |
299 | + Transition dipole moment: 0 -> 6 3.355234e-01 3.723608e-01 -2.518488e-01 5.609423e-01 8.528156e-01 9.464469e-01 -6.401358e-01 1.425773e+00 7.158272e-02 | |
300 | + Transition dipole moment: 0 -> 7 6.632080e-02 -3.983251e-01 -6.828335e-01 7.932988e-01 1.685707e-01 -1.012442e+00 -1.735590e+00 2.016365e+00 1.434408e-01 | |
301 | + Transition dipole moment: 0 -> 8 -1.583529e-01 1.902825e-02 -1.090962e+00 1.102559e+00 -4.024930e-01 4.836501e-02 -2.772951e+00 2.802427e+00 2.774528e-01 | |
302 | + Transition dipole moment: 0 -> 9 1.401469e+00 -5.990980e-01 -9.663070e-02 1.527211e+00 3.562181e+00 -1.522755e+00 -2.456108e-01 3.881783e+00 5.410274e-01 | |
303 | + Transition dipole moment: 0 -> 10 5.665600e-02 -5.238240e-03 -9.074267e-02 1.071054e-01 1.440052e-01 -1.331428e-02 -2.306449e-01 2.722349e-01 2.689026e-03 | |
304 | + Transition dipole moment: 0 -> 11 -1.214588e-01 1.677669e-01 -5.925346e-01 6.276904e-01 -3.087174e-01 4.264210e-01 -1.506073e+00 1.595430e+00 9.332939e-02 | |
305 | + Transition dipole moment: 0 -> 12 1.794251e-01 1.052361e+00 -5.155568e-03 1.067559e+00 4.560532e-01 2.674835e+00 -1.310415e-02 2.713466e+00 2.725161e-01 | |
306 | + Transition dipole moment: 0 -> 13 -1.125155e-01 -7.193078e-01 3.494532e-02 7.288927e-01 -2.859860e-01 -1.828298e+00 8.882217e-02 1.852661e+00 1.271989e-01 | |
307 | + Transition dipole moment: 0 -> 14 5.853659e-03 -2.196325e-02 7.292479e-04 2.274162e-02 1.487852e-02 -5.582502e-02 1.853564e-03 5.780346e-02 1.288469e-04 | |
308 | + Transition dipole moment: 0 -> 15 -4.714417e-03 -2.031786e-02 1.904090e-02 2.824177e-02 -1.198286e-02 -5.164287e-02 4.839716e-02 7.178342e-02 1.988700e-04 | |
309 | + Transition dipole moment: 0 -> 16 -3.144012e-03 2.595708e-02 3.117561e-03 2.633200e-02 -7.991283e-03 6.597634e-02 7.924051e-03 6.692928e-02 1.818656e-04 | |
310 | + Transition dipole moment: 0 -> 17 5.716681e-03 -3.902989e-02 1.927063e-02 4.390183e-02 1.453036e-02 -9.920411e-02 4.898107e-02 1.115873e-01 5.072330e-04 | |
311 | + Transition dipole moment: 0 -> 18 1.217759e-02 4.431777e-02 5.355387e-01 5.375073e-01 3.095236e-02 1.126446e-01 1.361204e+00 1.366208e+00 7.743665e-02 | |
312 | + Transition dipole moment: 0 -> 19 1.834014e-01 3.809597e-01 -6.849096e-02 4.283193e-01 4.661599e-01 9.683032e-01 -1.740867e-01 1.088679e+00 4.976446e-02 | |
313 | + Transition dipole moment: 0 -> 20 -4.301625e-01 3.593323e-01 3.918252e-02 5.618672e-01 -1.093364e+00 9.133318e-01 9.959205e-02 1.428124e+00 8.690519e-02 | |
314 | + Transition dipole moment: 0 -> 21 1.154782e-02 -1.003148e-02 -3.862933e-03 1.577673e-02 2.935165e-02 -2.549748e-02 -9.818599e-03 4.010044e-02 7.189674e-05 | |
315 | + Transition dipole moment: 0 -> 22 -7.588915e-03 4.051621e-03 5.564166e-03 1.024535e-02 -1.928910e-02 1.029820e-02 1.414270e-02 2.604109e-02 3.142107e-05 | |
316 | + Transition dipole moment: 0 -> 23 -1.116728e-02 8.656840e-03 9.517955e-05 1.413004e-02 -2.838440e-02 2.200350e-02 2.419223e-04 3.591499e-02 6.038737e-05 | |
317 | + Transition dipole moment: 0 -> 24 -5.015880e-03 -3.864287e-04 8.021159e-03 9.468229e-03 -1.274910e-02 -9.822039e-04 2.038776e-02 2.406584e-02 2.745508e-05 | |
318 | + Transition dipole moment: 0 -> 25 -2.631043e-03 1.489079e-02 -1.733266e-02 2.300172e-02 -6.687445e-03 3.784863e-02 -4.405523e-02 5.846455e-02 1.631715e-04 | |
319 | + Transition dipole moment: 0 -> 26 -1.126921e-03 -1.840420e-03 1.095856e-02 1.116903e-02 -2.864348e-03 -4.677881e-03 2.785389e-02 2.838884e-02 3.868712e-05 | |
320 | + Transition dipole moment: 0 -> 27 5.968013e-03 8.010661e-03 -4.444642e-03 1.093356e-02 1.516918e-02 2.036107e-02 -1.129716e-02 2.779034e-02 3.762659e-05 | |
321 | + Transition dipole moment: 0 -> 28 2.808319e-01 -2.425276e-01 -3.630171e-02 3.728324e-01 7.138037e-01 -6.164438e-01 -9.226977e-02 9.476457e-01 4.464620e-02 | |
322 | + Transition dipole moment: 0 -> 29 1.950166e-02 -1.269593e-02 3.578731e-02 4.268762e-02 4.956829e-02 -3.226983e-02 9.096228e-02 1.085011e-01 5.894934e-04 | |
323 | + Transition dipole moment: 0 -> 30 -1.409800e-03 1.685658e-02 -4.273780e-01 4.277126e-01 -3.583354e-03 4.284517e-02 -1.086287e+00 1.087137e+00 5.986266e-02 | |
324 | + Transition dipole moment: 0 -> 31 -1.729818e-01 -2.439997e-01 -2.899172e-02 3.004980e-01 -4.396759e-01 -6.201854e-01 -7.368961e-02 7.637899e-01 2.976186e-02 | |
325 | + Transition dipole moment: 0 -> 32 -5.047656e-03 3.107946e-02 8.308221e-02 8.884855e-02 -1.282986e-02 7.899612e-02 2.111739e-01 2.258305e-01 2.777737e-03 | |
326 | + Transition dipole moment: 0 -> 33 -1.296065e-02 -4.580800e-02 2.501642e-01 2.546536e-01 -3.294268e-02 -1.164323e-01 6.358541e-01 6.472651e-01 2.310632e-02 | |
327 | + Transition dipole moment: 0 -> 34 1.006160e-02 2.497045e-02 4.982753e-01 4.990021e-01 2.557404e-02 6.346858e-02 1.266490e+00 1.268337e+00 8.895410e-02 | |
328 | + Transition dipole moment: 0 -> 35 3.174155e-02 5.963399e-01 -8.384091e-03 5.972430e-01 8.067899e-02 1.515745e+00 -2.131024e-02 1.518040e+00 1.288528e-01 | |
329 | + Transition dipole moment: 0 -> 36 3.822274e-03 -1.521681e-03 -3.664966e-03 5.509743e-03 9.715254e-03 -3.867728e-03 -9.315417e-03 1.400437e-02 1.566021e-05 | |
330 | + Transition dipole moment: 0 -> 37 6.757494e-03 1.209955e-03 -1.531207e-03 7.033656e-03 1.717584e-02 3.075401e-03 -3.891941e-03 1.787777e-02 2.563906e-05 | |
331 | + Transition dipole moment: 0 -> 38 -1.340737e-03 5.242873e-03 3.600175e-03 6.499735e-03 -3.407814e-03 1.332606e-02 9.150735e-03 1.652068e-02 2.241749e-05 | |
332 | + Transition dipole moment: 0 -> 39 -5.562954e-03 5.139471e-03 1.094995e-01 1.097611e-01 -1.413962e-02 1.306323e-02 2.783199e-01 2.789849e-01 6.480838e-03 | |
333 | + Transition dipole moment: 0 -> 40 1.723193e-02 -9.195695e-02 2.772733e-03 9.359865e-02 4.379920e-02 -2.337313e-01 7.047587e-03 2.379041e-01 4.737310e-03 | |
334 | + Transition dipole moment: 0 -> 41 -1.134068e-01 2.071375e-03 -4.754686e-04 1.134267e-01 -2.882515e-01 5.264911e-03 -1.208521e-03 2.883021e-01 7.311788e-03 | |
335 | + Transition dipole moment: 0 -> 42 6.425130e-01 -1.431233e-02 -2.199972e-03 6.426762e-01 1.633106e+00 -3.637832e-02 -5.591773e-03 1.633520e+00 2.362482e-01 | |
336 | + Transition dipole moment: 0 -> 43 4.552986e-01 7.378789e-03 4.591023e-03 4.553815e-01 1.157254e+00 1.875502e-02 1.166922e-02 1.157465e+00 1.599397e-01 | |
337 | + Transition dipole moment: 0 -> 44 -1.891843e-02 2.693964e-03 1.152171e-01 1.167910e-01 -4.808586e-02 6.847374e-03 2.928526e-01 2.968532e-01 1.075052e-02 | |
338 | + Transition dipole moment: 0 -> 45 -6.041973e-02 1.177252e-01 -5.404825e-03 1.324348e-01 -1.535717e-01 2.992278e-01 -1.373770e-02 3.366159e-01 1.388356e-02 | |
339 | + Transition dipole moment: 0 -> 46 4.070836e-03 3.936023e-04 -9.592921e-04 4.200817e-03 1.034703e-02 1.000437e-03 -2.438278e-03 1.067742e-02 1.422429e-05 | |
340 | + Transition dipole moment: 0 -> 47 -1.192601e-02 -2.635007e-04 1.776155e-04 1.193024e-02 -3.031289e-02 -6.697522e-04 4.514536e-04 3.032365e-02 1.152365e-04 | |
341 | + Transition dipole moment: 0 -> 48 7.676737e-01 -3.526627e-03 2.422755e-03 7.676856e-01 1.951232e+00 -8.963793e-03 6.158030e-03 1.951263e+00 4.918839e-01 | |
342 | + Transition dipole moment: 0 -> 49 7.232074e-03 6.059602e-03 2.367865e-03 9.727716e-03 1.838210e-02 1.540197e-02 6.018514e-03 2.472539e-02 7.977229e-05 | |
343 | + | |
344 | + | |
345 | + Elapsed time(omp) for the CIS = 0.034035[s]. | |
346 | 346 | ********** DONE: MNDO-CIS ********** |
347 | 347 | |
348 | 348 | |
349 | 349 | Summary for memory usage: |
350 | - Max Heap: 0.299200[MB]. | |
350 | + Max Heap: 0.367848[MB]. | |
351 | 351 | Current Heap(Leaked): 0.000000[MB]. |
352 | 352 | |
353 | 353 | |
354 | 354 | >>>>> The MolDS finished normally! <<<<< |
355 | - >>>>> CPU time: 0.22[s]. <<<<< | |
355 | + >>>>> CPU time: 0.053105[s]. <<<<< | |
356 | 356 | >>>>> Elapsed time: 0[s]. <<<<< |
357 | - >>>>> Elapsed time(OMP): 0.235656[s]. <<<<< | |
357 | + >>>>> Elapsed time(OMP): 0.0515342[s]. <<<<< | |
358 | 358 | >>>>> See you. <<<<< |
359 | 359 | |
360 | 360 |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:46 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:58 <<<<< | |
4 | 4 | |
5 | 5 | |
6 | 6 | ********** START: Parse input ********** |
@@ -128,13 +128,13 @@ geometry_end | | ||
128 | 128 | | [a.u.] | [Kcal/mol] | |
129 | 129 | Heats of formation: -2.736798e-02 -1.717367e+01 |
130 | 130 | |
131 | - Elapsed time(omp) for the SCF = 0.112070[s]. | |
131 | + Elapsed time(omp) for the SCF = 0.014846[s]. | |
132 | 132 | ********** DONE: MNDO-SCF ********** |
133 | 133 | |
134 | 134 | |
135 | 135 | ********** START: MNDO-CIS ********** |
136 | 136 | ----------- START: Calculation of the CIS matrix ----------- |
137 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.166058[s]. | |
137 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027429[s]. | |
138 | 138 | ----------- DONE: Calculation of the CIS matrix ----------- |
139 | 139 | |
140 | 140 | ====== START: Direct-CIS ===== |
@@ -297,59 +297,59 @@ geometry_end | | ||
297 | 297 | Electronic dipole moment: 48 4.932296e-02 -3.617353e-02 -5.127374e-03 6.138052e-02 1.253665e-01 -9.194396e-02 -1.303249e-02 1.560138e-01 |
298 | 298 | Electronic dipole moment: 49 -1.127216e-01 -2.881608e-02 -5.315066e-03 1.164679e-01 -2.865097e-01 -7.324318e-02 -1.350955e-02 2.960319e-01 |
299 | 299 | |
300 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
301 | - Transition dipole moment: 0 -> 1 -2.360387e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 | |
302 | - Transition dipole moment: 0 -> 2 -4.875575e-02 -3.176503e-02 -5.235533e-02 7.827656e-02 -1.239248e-01 -8.073866e-02 -1.330740e-01 1.989592e-01 | |
303 | - Transition dipole moment: 0 -> 3 2.744887e-01 2.689792e-01 7.443261e-01 8.376844e-01 6.976807e-01 6.836770e-01 1.891889e+00 2.129182e+00 | |
304 | - Transition dipole moment: 0 -> 4 3.996167e-01 5.793968e-01 -5.636635e-01 9.017266e-01 1.015725e+00 1.472680e+00 -1.432690e+00 2.291961e+00 | |
305 | - Transition dipole moment: 0 -> 5 4.877005e-01 4.122252e-01 1.006981e-01 6.464684e-01 1.239611e+00 1.047772e+00 2.559490e-01 1.643159e+00 | |
306 | - Transition dipole moment: 0 -> 6 3.355234e-01 3.723608e-01 -2.518488e-01 5.609423e-01 8.528156e-01 9.464469e-01 -6.401358e-01 1.425773e+00 | |
307 | - Transition dipole moment: 0 -> 7 6.632080e-02 -3.983251e-01 -6.828335e-01 7.932988e-01 1.685707e-01 -1.012442e+00 -1.735590e+00 2.016365e+00 | |
308 | - Transition dipole moment: 0 -> 8 -1.583529e-01 1.902825e-02 -1.090962e+00 1.102559e+00 -4.024930e-01 4.836501e-02 -2.772951e+00 2.802427e+00 | |
309 | - Transition dipole moment: 0 -> 9 1.401469e+00 -5.990980e-01 -9.663070e-02 1.527211e+00 3.562181e+00 -1.522755e+00 -2.456108e-01 3.881783e+00 | |
310 | - Transition dipole moment: 0 -> 10 5.665600e-02 -5.238240e-03 -9.074267e-02 1.071054e-01 1.440052e-01 -1.331428e-02 -2.306449e-01 2.722349e-01 | |
311 | - Transition dipole moment: 0 -> 11 -1.214588e-01 1.677669e-01 -5.925346e-01 6.276904e-01 -3.087174e-01 4.264210e-01 -1.506073e+00 1.595430e+00 | |
312 | - Transition dipole moment: 0 -> 12 1.794251e-01 1.052361e+00 -5.155568e-03 1.067559e+00 4.560532e-01 2.674835e+00 -1.310415e-02 2.713466e+00 | |
313 | - Transition dipole moment: 0 -> 13 -1.125155e-01 -7.193078e-01 3.494532e-02 7.288927e-01 -2.859860e-01 -1.828298e+00 8.882217e-02 1.852661e+00 | |
314 | - Transition dipole moment: 0 -> 14 5.853659e-03 -2.196325e-02 7.292479e-04 2.274162e-02 1.487852e-02 -5.582502e-02 1.853564e-03 5.780346e-02 | |
315 | - Transition dipole moment: 0 -> 15 -4.714417e-03 -2.031786e-02 1.904090e-02 2.824177e-02 -1.198286e-02 -5.164287e-02 4.839716e-02 7.178342e-02 | |
316 | - Transition dipole moment: 0 -> 16 -3.144012e-03 2.595708e-02 3.117561e-03 2.633200e-02 -7.991283e-03 6.597634e-02 7.924051e-03 6.692928e-02 | |
317 | - Transition dipole moment: 0 -> 17 5.716681e-03 -3.902989e-02 1.927063e-02 4.390183e-02 1.453036e-02 -9.920411e-02 4.898107e-02 1.115873e-01 | |
318 | - Transition dipole moment: 0 -> 18 1.217759e-02 4.431777e-02 5.355387e-01 5.375073e-01 3.095236e-02 1.126446e-01 1.361204e+00 1.366208e+00 | |
319 | - Transition dipole moment: 0 -> 19 1.834014e-01 3.809597e-01 -6.849096e-02 4.283193e-01 4.661599e-01 9.683032e-01 -1.740867e-01 1.088679e+00 | |
320 | - Transition dipole moment: 0 -> 20 -4.301625e-01 3.593323e-01 3.918252e-02 5.618672e-01 -1.093364e+00 9.133318e-01 9.959205e-02 1.428124e+00 | |
321 | - Transition dipole moment: 0 -> 21 1.154782e-02 -1.003148e-02 -3.862933e-03 1.577673e-02 2.935165e-02 -2.549748e-02 -9.818599e-03 4.010044e-02 | |
322 | - Transition dipole moment: 0 -> 22 -7.588915e-03 4.051621e-03 5.564166e-03 1.024535e-02 -1.928910e-02 1.029820e-02 1.414270e-02 2.604109e-02 | |
323 | - Transition dipole moment: 0 -> 23 -1.116728e-02 8.656840e-03 9.517955e-05 1.413004e-02 -2.838440e-02 2.200350e-02 2.419223e-04 3.591499e-02 | |
324 | - Transition dipole moment: 0 -> 24 -5.015880e-03 -3.864287e-04 8.021159e-03 9.468229e-03 -1.274910e-02 -9.822039e-04 2.038776e-02 2.406584e-02 | |
325 | - Transition dipole moment: 0 -> 25 -2.631043e-03 1.489079e-02 -1.733266e-02 2.300172e-02 -6.687445e-03 3.784863e-02 -4.405523e-02 5.846455e-02 | |
326 | - Transition dipole moment: 0 -> 26 -1.126921e-03 -1.840420e-03 1.095856e-02 1.116903e-02 -2.864348e-03 -4.677881e-03 2.785389e-02 2.838884e-02 | |
327 | - Transition dipole moment: 0 -> 27 5.968013e-03 8.010661e-03 -4.444642e-03 1.093356e-02 1.516918e-02 2.036107e-02 -1.129716e-02 2.779034e-02 | |
328 | - Transition dipole moment: 0 -> 28 2.808319e-01 -2.425276e-01 -3.630171e-02 3.728324e-01 7.138037e-01 -6.164438e-01 -9.226977e-02 9.476457e-01 | |
329 | - Transition dipole moment: 0 -> 29 1.950166e-02 -1.269593e-02 3.578731e-02 4.268762e-02 4.956829e-02 -3.226983e-02 9.096228e-02 1.085011e-01 | |
330 | - Transition dipole moment: 0 -> 30 -1.409800e-03 1.685658e-02 -4.273780e-01 4.277126e-01 -3.583354e-03 4.284517e-02 -1.086287e+00 1.087137e+00 | |
331 | - Transition dipole moment: 0 -> 31 -1.729818e-01 -2.439997e-01 -2.899172e-02 3.004980e-01 -4.396759e-01 -6.201854e-01 -7.368961e-02 7.637899e-01 | |
332 | - Transition dipole moment: 0 -> 32 -5.047656e-03 3.107946e-02 8.308221e-02 8.884855e-02 -1.282986e-02 7.899612e-02 2.111739e-01 2.258305e-01 | |
333 | - Transition dipole moment: 0 -> 33 -1.296065e-02 -4.580800e-02 2.501642e-01 2.546536e-01 -3.294268e-02 -1.164323e-01 6.358541e-01 6.472651e-01 | |
334 | - Transition dipole moment: 0 -> 34 1.006160e-02 2.497045e-02 4.982753e-01 4.990021e-01 2.557404e-02 6.346858e-02 1.266490e+00 1.268337e+00 | |
335 | - Transition dipole moment: 0 -> 35 3.174155e-02 5.963399e-01 -8.384091e-03 5.972430e-01 8.067899e-02 1.515745e+00 -2.131024e-02 1.518040e+00 | |
336 | - Transition dipole moment: 0 -> 36 3.822274e-03 -1.521681e-03 -3.664966e-03 5.509743e-03 9.715254e-03 -3.867728e-03 -9.315417e-03 1.400437e-02 | |
337 | - Transition dipole moment: 0 -> 37 6.757494e-03 1.209955e-03 -1.531207e-03 7.033656e-03 1.717584e-02 3.075401e-03 -3.891941e-03 1.787777e-02 | |
338 | - Transition dipole moment: 0 -> 38 -1.340737e-03 5.242873e-03 3.600175e-03 6.499735e-03 -3.407814e-03 1.332606e-02 9.150735e-03 1.652068e-02 | |
339 | - Transition dipole moment: 0 -> 39 -5.562954e-03 5.139471e-03 1.094995e-01 1.097611e-01 -1.413962e-02 1.306323e-02 2.783199e-01 2.789849e-01 | |
340 | - Transition dipole moment: 0 -> 40 1.723193e-02 -9.195695e-02 2.772733e-03 9.359865e-02 4.379920e-02 -2.337313e-01 7.047587e-03 2.379041e-01 | |
341 | - Transition dipole moment: 0 -> 41 -1.134068e-01 2.071375e-03 -4.754686e-04 1.134267e-01 -2.882515e-01 5.264911e-03 -1.208521e-03 2.883021e-01 | |
342 | - Transition dipole moment: 0 -> 42 6.425130e-01 -1.431233e-02 -2.199972e-03 6.426762e-01 1.633106e+00 -3.637832e-02 -5.591773e-03 1.633520e+00 | |
343 | - Transition dipole moment: 0 -> 43 4.552986e-01 7.378789e-03 4.591023e-03 4.553815e-01 1.157254e+00 1.875502e-02 1.166922e-02 1.157465e+00 | |
344 | - Transition dipole moment: 0 -> 44 -1.891843e-02 2.693964e-03 1.152171e-01 1.167910e-01 -4.808586e-02 6.847374e-03 2.928526e-01 2.968532e-01 | |
345 | - Transition dipole moment: 0 -> 45 -6.041973e-02 1.177252e-01 -5.404825e-03 1.324348e-01 -1.535717e-01 2.992278e-01 -1.373770e-02 3.366159e-01 | |
346 | - Transition dipole moment: 0 -> 46 4.070836e-03 3.936023e-04 -9.592921e-04 4.200817e-03 1.034703e-02 1.000437e-03 -2.438278e-03 1.067742e-02 | |
347 | - Transition dipole moment: 0 -> 47 -1.192601e-02 -2.635007e-04 1.776155e-04 1.193024e-02 -3.031289e-02 -6.697522e-04 4.514536e-04 3.032365e-02 | |
348 | - Transition dipole moment: 0 -> 48 7.676737e-01 -3.526627e-03 2.422755e-03 7.676856e-01 1.951232e+00 -8.963793e-03 6.158030e-03 1.951263e+00 | |
349 | - Transition dipole moment: 0 -> 49 7.232074e-03 6.059602e-03 2.367865e-03 9.727716e-03 1.838210e-02 1.540197e-02 6.018514e-03 2.472539e-02 | |
350 | - | |
351 | - | |
352 | - Elapsed time(omp) for the CIS = 0.204896[s]. | |
300 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
301 | + Transition dipole moment: 0 -> 1 -2.360387e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 2.178690e-02 | |
302 | + Transition dipole moment: 0 -> 2 -4.875575e-02 -3.176503e-02 -5.235533e-02 7.827656e-02 -1.239248e-01 -8.073866e-02 -1.330740e-01 1.989592e-01 1.358719e-03 | |
303 | + Transition dipole moment: 0 -> 3 2.744887e-01 2.689792e-01 7.443261e-01 8.376844e-01 6.976807e-01 6.836770e-01 1.891889e+00 2.129182e+00 1.576301e-01 | |
304 | + Transition dipole moment: 0 -> 4 3.996167e-01 5.793968e-01 -5.636635e-01 9.017266e-01 1.015725e+00 1.472680e+00 -1.432690e+00 2.291961e+00 1.839623e-01 | |
305 | + Transition dipole moment: 0 -> 5 4.877005e-01 4.122252e-01 1.006981e-01 6.464684e-01 1.239611e+00 1.047772e+00 2.559490e-01 1.643159e+00 9.461672e-02 | |
306 | + Transition dipole moment: 0 -> 6 3.355234e-01 3.723608e-01 -2.518488e-01 5.609423e-01 8.528156e-01 9.464469e-01 -6.401358e-01 1.425773e+00 7.158272e-02 | |
307 | + Transition dipole moment: 0 -> 7 6.632080e-02 -3.983251e-01 -6.828335e-01 7.932988e-01 1.685707e-01 -1.012442e+00 -1.735590e+00 2.016365e+00 1.434408e-01 | |
308 | + Transition dipole moment: 0 -> 8 -1.583529e-01 1.902825e-02 -1.090962e+00 1.102559e+00 -4.024930e-01 4.836501e-02 -2.772951e+00 2.802427e+00 2.774528e-01 | |
309 | + Transition dipole moment: 0 -> 9 1.401469e+00 -5.990980e-01 -9.663070e-02 1.527211e+00 3.562181e+00 -1.522755e+00 -2.456108e-01 3.881783e+00 5.410274e-01 | |
310 | + Transition dipole moment: 0 -> 10 5.665600e-02 -5.238240e-03 -9.074267e-02 1.071054e-01 1.440052e-01 -1.331428e-02 -2.306449e-01 2.722349e-01 2.689026e-03 | |
311 | + Transition dipole moment: 0 -> 11 -1.214588e-01 1.677669e-01 -5.925346e-01 6.276904e-01 -3.087174e-01 4.264210e-01 -1.506073e+00 1.595430e+00 9.332939e-02 | |
312 | + Transition dipole moment: 0 -> 12 1.794251e-01 1.052361e+00 -5.155568e-03 1.067559e+00 4.560532e-01 2.674835e+00 -1.310415e-02 2.713466e+00 2.725161e-01 | |
313 | + Transition dipole moment: 0 -> 13 -1.125155e-01 -7.193078e-01 3.494532e-02 7.288927e-01 -2.859860e-01 -1.828298e+00 8.882217e-02 1.852661e+00 1.271989e-01 | |
314 | + Transition dipole moment: 0 -> 14 5.853659e-03 -2.196325e-02 7.292479e-04 2.274162e-02 1.487852e-02 -5.582502e-02 1.853564e-03 5.780346e-02 1.288469e-04 | |
315 | + Transition dipole moment: 0 -> 15 -4.714417e-03 -2.031786e-02 1.904090e-02 2.824177e-02 -1.198286e-02 -5.164287e-02 4.839716e-02 7.178342e-02 1.988700e-04 | |
316 | + Transition dipole moment: 0 -> 16 -3.144012e-03 2.595708e-02 3.117561e-03 2.633200e-02 -7.991283e-03 6.597634e-02 7.924051e-03 6.692928e-02 1.818656e-04 | |
317 | + Transition dipole moment: 0 -> 17 5.716681e-03 -3.902989e-02 1.927063e-02 4.390183e-02 1.453036e-02 -9.920411e-02 4.898107e-02 1.115873e-01 5.072330e-04 | |
318 | + Transition dipole moment: 0 -> 18 1.217759e-02 4.431777e-02 5.355387e-01 5.375073e-01 3.095236e-02 1.126446e-01 1.361204e+00 1.366208e+00 7.743665e-02 | |
319 | + Transition dipole moment: 0 -> 19 1.834014e-01 3.809597e-01 -6.849096e-02 4.283193e-01 4.661599e-01 9.683032e-01 -1.740867e-01 1.088679e+00 4.976446e-02 | |
320 | + Transition dipole moment: 0 -> 20 -4.301625e-01 3.593323e-01 3.918252e-02 5.618672e-01 -1.093364e+00 9.133318e-01 9.959205e-02 1.428124e+00 8.690519e-02 | |
321 | + Transition dipole moment: 0 -> 21 1.154782e-02 -1.003148e-02 -3.862933e-03 1.577673e-02 2.935165e-02 -2.549748e-02 -9.818599e-03 4.010044e-02 7.189674e-05 | |
322 | + Transition dipole moment: 0 -> 22 -7.588915e-03 4.051621e-03 5.564166e-03 1.024535e-02 -1.928910e-02 1.029820e-02 1.414270e-02 2.604109e-02 3.142107e-05 | |
323 | + Transition dipole moment: 0 -> 23 -1.116728e-02 8.656840e-03 9.517955e-05 1.413004e-02 -2.838440e-02 2.200350e-02 2.419223e-04 3.591499e-02 6.038737e-05 | |
324 | + Transition dipole moment: 0 -> 24 -5.015880e-03 -3.864287e-04 8.021159e-03 9.468229e-03 -1.274910e-02 -9.822039e-04 2.038776e-02 2.406584e-02 2.745508e-05 | |
325 | + Transition dipole moment: 0 -> 25 -2.631043e-03 1.489079e-02 -1.733266e-02 2.300172e-02 -6.687445e-03 3.784863e-02 -4.405523e-02 5.846455e-02 1.631715e-04 | |
326 | + Transition dipole moment: 0 -> 26 -1.126921e-03 -1.840420e-03 1.095856e-02 1.116903e-02 -2.864348e-03 -4.677881e-03 2.785389e-02 2.838884e-02 3.868712e-05 | |
327 | + Transition dipole moment: 0 -> 27 5.968013e-03 8.010661e-03 -4.444642e-03 1.093356e-02 1.516918e-02 2.036107e-02 -1.129716e-02 2.779034e-02 3.762659e-05 | |
328 | + Transition dipole moment: 0 -> 28 2.808319e-01 -2.425276e-01 -3.630171e-02 3.728324e-01 7.138037e-01 -6.164438e-01 -9.226977e-02 9.476457e-01 4.464620e-02 | |
329 | + Transition dipole moment: 0 -> 29 1.950166e-02 -1.269593e-02 3.578731e-02 4.268762e-02 4.956829e-02 -3.226983e-02 9.096228e-02 1.085011e-01 5.894934e-04 | |
330 | + Transition dipole moment: 0 -> 30 -1.409800e-03 1.685658e-02 -4.273780e-01 4.277126e-01 -3.583354e-03 4.284517e-02 -1.086287e+00 1.087137e+00 5.986266e-02 | |
331 | + Transition dipole moment: 0 -> 31 -1.729818e-01 -2.439997e-01 -2.899172e-02 3.004980e-01 -4.396759e-01 -6.201854e-01 -7.368961e-02 7.637899e-01 2.976186e-02 | |
332 | + Transition dipole moment: 0 -> 32 -5.047656e-03 3.107946e-02 8.308221e-02 8.884855e-02 -1.282986e-02 7.899612e-02 2.111739e-01 2.258305e-01 2.777737e-03 | |
333 | + Transition dipole moment: 0 -> 33 -1.296065e-02 -4.580800e-02 2.501642e-01 2.546536e-01 -3.294268e-02 -1.164323e-01 6.358541e-01 6.472651e-01 2.310632e-02 | |
334 | + Transition dipole moment: 0 -> 34 1.006160e-02 2.497045e-02 4.982753e-01 4.990021e-01 2.557404e-02 6.346858e-02 1.266490e+00 1.268337e+00 8.895410e-02 | |
335 | + Transition dipole moment: 0 -> 35 3.174155e-02 5.963399e-01 -8.384091e-03 5.972430e-01 8.067899e-02 1.515745e+00 -2.131024e-02 1.518040e+00 1.288528e-01 | |
336 | + Transition dipole moment: 0 -> 36 3.822274e-03 -1.521681e-03 -3.664966e-03 5.509743e-03 9.715254e-03 -3.867728e-03 -9.315417e-03 1.400437e-02 1.566021e-05 | |
337 | + Transition dipole moment: 0 -> 37 6.757494e-03 1.209955e-03 -1.531207e-03 7.033656e-03 1.717584e-02 3.075401e-03 -3.891941e-03 1.787777e-02 2.563906e-05 | |
338 | + Transition dipole moment: 0 -> 38 -1.340737e-03 5.242873e-03 3.600175e-03 6.499735e-03 -3.407814e-03 1.332606e-02 9.150735e-03 1.652068e-02 2.241749e-05 | |
339 | + Transition dipole moment: 0 -> 39 -5.562954e-03 5.139471e-03 1.094995e-01 1.097611e-01 -1.413962e-02 1.306323e-02 2.783199e-01 2.789849e-01 6.480838e-03 | |
340 | + Transition dipole moment: 0 -> 40 1.723193e-02 -9.195695e-02 2.772733e-03 9.359865e-02 4.379920e-02 -2.337313e-01 7.047587e-03 2.379041e-01 4.737310e-03 | |
341 | + Transition dipole moment: 0 -> 41 -1.134068e-01 2.071375e-03 -4.754686e-04 1.134267e-01 -2.882515e-01 5.264911e-03 -1.208521e-03 2.883021e-01 7.311788e-03 | |
342 | + Transition dipole moment: 0 -> 42 6.425130e-01 -1.431233e-02 -2.199972e-03 6.426762e-01 1.633106e+00 -3.637832e-02 -5.591773e-03 1.633520e+00 2.362482e-01 | |
343 | + Transition dipole moment: 0 -> 43 4.552986e-01 7.378789e-03 4.591023e-03 4.553815e-01 1.157254e+00 1.875502e-02 1.166922e-02 1.157465e+00 1.599397e-01 | |
344 | + Transition dipole moment: 0 -> 44 -1.891843e-02 2.693964e-03 1.152171e-01 1.167910e-01 -4.808586e-02 6.847374e-03 2.928526e-01 2.968532e-01 1.075052e-02 | |
345 | + Transition dipole moment: 0 -> 45 -6.041973e-02 1.177252e-01 -5.404825e-03 1.324348e-01 -1.535717e-01 2.992278e-01 -1.373770e-02 3.366159e-01 1.388356e-02 | |
346 | + Transition dipole moment: 0 -> 46 4.070836e-03 3.936023e-04 -9.592921e-04 4.200817e-03 1.034703e-02 1.000437e-03 -2.438278e-03 1.067742e-02 1.422429e-05 | |
347 | + Transition dipole moment: 0 -> 47 -1.192601e-02 -2.635007e-04 1.776155e-04 1.193024e-02 -3.031289e-02 -6.697522e-04 4.514536e-04 3.032365e-02 1.152365e-04 | |
348 | + Transition dipole moment: 0 -> 48 7.676737e-01 -3.526627e-03 2.422755e-03 7.676856e-01 1.951232e+00 -8.963793e-03 6.158030e-03 1.951263e+00 4.918839e-01 | |
349 | + Transition dipole moment: 0 -> 49 7.232074e-03 6.059602e-03 2.367865e-03 9.727716e-03 1.838210e-02 1.540197e-02 6.018514e-03 2.472539e-02 7.977229e-05 | |
350 | + | |
351 | + | |
352 | + Elapsed time(omp) for the CIS = 0.034370[s]. | |
353 | 353 | ********** DONE: MNDO-CIS ********** |
354 | 354 | |
355 | 355 |
@@ -446,13 +446,13 @@ geometry_end | | ||
446 | 446 | | [a.u.] | [Kcal/mol] | |
447 | 447 | Heats of formation: -2.736965e-02 -1.717471e+01 |
448 | 448 | |
449 | - Elapsed time(omp) for the SCF = 0.090038[s]. | |
449 | + Elapsed time(omp) for the SCF = 0.004266[s]. | |
450 | 450 | ********** DONE: MNDO-SCF ********** |
451 | 451 | |
452 | 452 | |
453 | 453 | ********** START: MNDO-CIS ********** |
454 | 454 | ----------- START: Calculation of the CIS matrix ----------- |
455 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.147485[s]. | |
455 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027024[s]. | |
456 | 456 | ----------- DONE: Calculation of the CIS matrix ----------- |
457 | 457 | |
458 | 458 | ====== START: Direct-CIS ===== |
@@ -615,59 +615,59 @@ geometry_end | | ||
615 | 615 | Electronic dipole moment: 48 4.929322e-02 -3.616413e-02 -5.123533e-03 6.135076e-02 1.252909e-01 -9.192006e-02 -1.302273e-02 1.559381e-01 |
616 | 616 | Electronic dipole moment: 49 -1.126574e-01 -2.881564e-02 -5.312345e-03 1.164056e-01 -2.863466e-01 -7.324206e-02 -1.350264e-02 2.958735e-01 |
617 | 617 | |
618 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
619 | - Transition dipole moment: 0 -> 1 -2.361568e-01 -2.256353e-01 -4.341546e-02 3.294939e-01 -6.002509e-01 -5.735078e-01 -1.103511e-01 8.374901e-01 | |
620 | - Transition dipole moment: 0 -> 2 -4.870391e-02 -3.175743e-02 -5.222301e-02 7.815272e-02 -1.237930e-01 -8.071935e-02 -1.327377e-01 1.986444e-01 | |
621 | - Transition dipole moment: 0 -> 3 2.742267e-01 2.689650e-01 7.445057e-01 8.377537e-01 6.970148e-01 6.836409e-01 1.892345e+00 2.129358e+00 | |
622 | - Transition dipole moment: 0 -> 4 3.983862e-01 5.788940e-01 -5.638186e-01 9.009557e-01 1.012597e+00 1.471402e+00 -1.433084e+00 2.290002e+00 | |
623 | - Transition dipole moment: 0 -> 5 4.880535e-01 4.136672e-01 9.974888e-02 6.475080e-01 1.240509e+00 1.051437e+00 2.535364e-01 1.645801e+00 | |
624 | - Transition dipole moment: 0 -> 6 3.351669e-01 3.726697e-01 -2.519569e-01 5.609829e-01 8.519094e-01 9.472322e-01 -6.404107e-01 1.425877e+00 | |
625 | - Transition dipole moment: 0 -> 7 6.661055e-02 -3.979825e-01 -6.847303e-01 7.947847e-01 1.693072e-01 -1.011571e+00 -1.740411e+00 2.020141e+00 | |
626 | - Transition dipole moment: 0 -> 8 -1.586989e-01 1.936156e-02 -1.089600e+00 1.101266e+00 -4.033725e-01 4.921219e-02 -2.769487e+00 2.799141e+00 | |
627 | - Transition dipole moment: 0 -> 9 1.401750e+00 -5.988613e-01 -9.659369e-02 1.527373e+00 3.562894e+00 -1.522154e+00 -2.455167e-01 3.882196e+00 | |
628 | - Transition dipole moment: 0 -> 10 5.670921e-02 -5.330797e-03 -9.072495e-02 1.071231e-01 1.441405e-01 -1.354954e-02 -2.305999e-01 2.722799e-01 | |
629 | - Transition dipole moment: 0 -> 11 -1.214694e-01 1.678481e-01 -5.926969e-01 6.278674e-01 -3.087444e-01 4.266273e-01 -1.506486e+00 1.595880e+00 | |
630 | - Transition dipole moment: 0 -> 12 1.793256e-01 1.051014e+00 -5.036665e-03 1.066214e+00 4.558003e-01 2.671411e+00 -1.280193e-02 2.710047e+00 | |
631 | - Transition dipole moment: 0 -> 13 -1.128984e-01 -7.211766e-01 3.494593e-02 7.307962e-01 -2.869593e-01 -1.833049e+00 8.882370e-02 1.857499e+00 | |
632 | - Transition dipole moment: 0 -> 14 5.851982e-03 -2.197137e-02 7.297919e-04 2.274905e-02 1.487426e-02 -5.584566e-02 1.854946e-03 5.782233e-02 | |
633 | - Transition dipole moment: 0 -> 15 -4.711566e-03 -2.030907e-02 1.904439e-02 2.823731e-02 -1.197561e-02 -5.162051e-02 4.840603e-02 7.177211e-02 | |
634 | - Transition dipole moment: 0 -> 16 -3.142041e-03 2.594864e-02 3.125131e-03 2.632434e-02 -7.986273e-03 6.595488e-02 7.943293e-03 6.690981e-02 | |
635 | - Transition dipole moment: 0 -> 17 5.716305e-03 -3.901552e-02 1.926801e-02 4.388785e-02 1.452940e-02 -9.916758e-02 4.897440e-02 1.115518e-01 | |
636 | - Transition dipole moment: 0 -> 18 1.215719e-02 4.431029e-02 5.355191e-01 5.374867e-01 3.090050e-02 1.126256e-01 1.361154e+00 1.366155e+00 | |
637 | - Transition dipole moment: 0 -> 19 1.833088e-01 3.810154e-01 -6.845788e-02 4.283239e-01 4.659245e-01 9.684449e-01 -1.740026e-01 1.088691e+00 | |
638 | - Transition dipole moment: 0 -> 20 -4.302202e-01 3.592183e-01 3.918533e-02 5.618387e-01 -1.093511e+00 9.130421e-01 9.959919e-02 1.428052e+00 | |
639 | - Transition dipole moment: 0 -> 21 1.154064e-02 -1.002583e-02 -3.862171e-03 1.576769e-02 2.933340e-02 -2.548311e-02 -9.816662e-03 4.007747e-02 | |
640 | - Transition dipole moment: 0 -> 22 -7.587968e-03 4.050700e-03 5.559483e-03 1.024174e-02 -1.928670e-02 1.029585e-02 1.413080e-02 2.603192e-02 | |
641 | - Transition dipole moment: 0 -> 23 -1.116626e-02 8.654064e-03 9.431215e-05 1.412753e-02 -2.838180e-02 2.199644e-02 2.397176e-04 3.590859e-02 | |
642 | - Transition dipole moment: 0 -> 24 -5.012080e-03 -3.896106e-04 8.018880e-03 9.464416e-03 -1.273944e-02 -9.902914e-04 2.038196e-02 2.405615e-02 | |
643 | - Transition dipole moment: 0 -> 25 -2.629974e-03 1.488967e-02 -1.733126e-02 2.299981e-02 -6.684728e-03 3.784577e-02 -4.405167e-02 5.845971e-02 | |
644 | - Transition dipole moment: 0 -> 26 -1.127107e-03 -1.841998e-03 1.095307e-02 1.116391e-02 -2.864820e-03 -4.681892e-03 2.783992e-02 2.837585e-02 | |
645 | - Transition dipole moment: 0 -> 27 5.970938e-03 8.006633e-03 -4.443487e-03 1.093174e-02 1.517661e-02 2.035084e-02 -1.129422e-02 2.778571e-02 | |
646 | - Transition dipole moment: 0 -> 28 2.808381e-01 -2.425252e-01 -3.629483e-02 3.728349e-01 7.138195e-01 -6.164378e-01 -9.225228e-02 9.476520e-01 | |
647 | - Transition dipole moment: 0 -> 29 1.950589e-02 -1.269676e-02 3.577164e-02 4.267666e-02 4.957903e-02 -3.227194e-02 9.092245e-02 1.084733e-01 | |
648 | - Transition dipole moment: 0 -> 30 -1.408817e-03 1.685259e-02 -4.273813e-01 4.277157e-01 -3.580857e-03 4.283503e-02 -1.086295e+00 1.087145e+00 | |
649 | - Transition dipole moment: 0 -> 31 -1.729781e-01 -2.440272e-01 -2.898620e-02 3.005177e-01 -4.396667e-01 -6.202553e-01 -7.367559e-02 7.638400e-01 | |
650 | - Transition dipole moment: 0 -> 32 -5.047409e-03 3.107786e-02 8.308093e-02 8.884678e-02 -1.282924e-02 7.899205e-02 2.111707e-01 2.258260e-01 | |
651 | - Transition dipole moment: 0 -> 33 -1.296173e-02 -4.579176e-02 2.499740e-01 2.544639e-01 -3.294543e-02 -1.163911e-01 6.353706e-01 6.467829e-01 | |
652 | - Transition dipole moment: 0 -> 34 1.005426e-02 2.492853e-02 4.983789e-01 4.991033e-01 2.555537e-02 6.336202e-02 1.266753e+00 1.268594e+00 | |
653 | - Transition dipole moment: 0 -> 35 3.173833e-02 5.963432e-01 -8.373767e-03 5.972459e-01 8.067082e-02 1.515754e+00 -2.128400e-02 1.518048e+00 | |
654 | - Transition dipole moment: 0 -> 36 3.821340e-03 -1.521373e-03 -3.661211e-03 5.506513e-03 9.712880e-03 -3.866945e-03 -9.305873e-03 1.399616e-02 | |
655 | - Transition dipole moment: 0 -> 37 6.756038e-03 1.212306e-03 -1.531221e-03 7.032665e-03 1.717214e-02 3.081375e-03 -3.891976e-03 1.787525e-02 | |
656 | - Transition dipole moment: 0 -> 38 -1.338763e-03 5.242811e-03 3.600111e-03 6.499242e-03 -3.402797e-03 1.332590e-02 9.150571e-03 1.651943e-02 | |
657 | - Transition dipole moment: 0 -> 39 -5.561633e-03 5.138394e-03 1.094921e-01 1.097536e-01 -1.413626e-02 1.306050e-02 2.783012e-01 2.789659e-01 | |
658 | - Transition dipole moment: 0 -> 40 1.722420e-02 -9.195133e-02 2.771813e-03 9.359169e-02 4.377955e-02 -2.337170e-01 7.045249e-03 2.378864e-01 | |
659 | - Transition dipole moment: 0 -> 41 -1.133641e-01 2.069722e-03 -4.758766e-04 1.133840e-01 -2.881428e-01 5.260709e-03 -1.209558e-03 2.881933e-01 | |
660 | - Transition dipole moment: 0 -> 42 6.425184e-01 -1.431009e-02 -2.199583e-03 6.426815e-01 1.633119e+00 -3.637264e-02 -5.590783e-03 1.633534e+00 | |
661 | - Transition dipole moment: 0 -> 43 4.552892e-01 7.379742e-03 4.591295e-03 4.553721e-01 1.157230e+00 1.875744e-02 1.166991e-02 1.157441e+00 | |
662 | - Transition dipole moment: 0 -> 44 -1.891696e-02 2.692445e-03 1.152168e-01 1.167904e-01 -4.808214e-02 6.843513e-03 2.928518e-01 2.968517e-01 | |
663 | - Transition dipole moment: 0 -> 45 -6.041192e-02 1.177248e-01 -5.403558e-03 1.324308e-01 -1.535518e-01 2.992266e-01 -1.373448e-02 3.366056e-01 | |
664 | - Transition dipole moment: 0 -> 46 4.068963e-03 3.933754e-04 -9.589465e-04 4.198902e-03 1.034227e-02 9.998607e-04 -2.437399e-03 1.067255e-02 | |
665 | - Transition dipole moment: 0 -> 47 -1.191915e-02 -2.647171e-04 1.777002e-04 1.192341e-02 -3.029546e-02 -6.728439e-04 4.516689e-04 3.030630e-02 | |
666 | - Transition dipole moment: 0 -> 48 7.676732e-01 -3.526824e-03 2.422887e-03 7.676851e-01 1.951231e+00 -8.964294e-03 6.158367e-03 1.951261e+00 | |
667 | - Transition dipole moment: 0 -> 49 7.216681e-03 6.058670e-03 2.367342e-03 9.715569e-03 1.834298e-02 1.539961e-02 6.017185e-03 2.469452e-02 | |
668 | - | |
669 | - | |
670 | - Elapsed time(omp) for the CIS = 0.185634[s]. | |
618 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
619 | + Transition dipole moment: 0 -> 1 -2.361568e-01 -2.256353e-01 -4.341546e-02 3.294939e-01 -6.002509e-01 -5.735078e-01 -1.103511e-01 8.374901e-01 2.179453e-02 | |
620 | + Transition dipole moment: 0 -> 2 -4.870391e-02 -3.175743e-02 -5.222301e-02 7.815272e-02 -1.237930e-01 -8.071935e-02 -1.327377e-01 1.986444e-01 1.354413e-03 | |
621 | + Transition dipole moment: 0 -> 3 2.742267e-01 2.689650e-01 7.445057e-01 8.377537e-01 6.970148e-01 6.836409e-01 1.892345e+00 2.129358e+00 1.576549e-01 | |
622 | + Transition dipole moment: 0 -> 4 3.983862e-01 5.788940e-01 -5.638186e-01 9.009557e-01 1.012597e+00 1.471402e+00 -1.433084e+00 2.290002e+00 1.836460e-01 | |
623 | + Transition dipole moment: 0 -> 5 4.880535e-01 4.136672e-01 9.974888e-02 6.475080e-01 1.240509e+00 1.051437e+00 2.535364e-01 1.645801e+00 9.492042e-02 | |
624 | + Transition dipole moment: 0 -> 6 3.351669e-01 3.726697e-01 -2.519569e-01 5.609829e-01 8.519094e-01 9.472322e-01 -6.404107e-01 1.425877e+00 7.159245e-02 | |
625 | + Transition dipole moment: 0 -> 7 6.661055e-02 -3.979825e-01 -6.847303e-01 7.947847e-01 1.693072e-01 -1.011571e+00 -1.740411e+00 2.020141e+00 1.439774e-01 | |
626 | + Transition dipole moment: 0 -> 8 -1.586989e-01 1.936156e-02 -1.089600e+00 1.101266e+00 -4.033725e-01 4.921219e-02 -2.769487e+00 2.799141e+00 2.767990e-01 | |
627 | + Transition dipole moment: 0 -> 9 1.401750e+00 -5.988613e-01 -9.659369e-02 1.527373e+00 3.562894e+00 -1.522154e+00 -2.455167e-01 3.882196e+00 5.411426e-01 | |
628 | + Transition dipole moment: 0 -> 10 5.670921e-02 -5.330797e-03 -9.072495e-02 1.071231e-01 1.441405e-01 -1.354954e-02 -2.305999e-01 2.722799e-01 2.689878e-03 | |
629 | + Transition dipole moment: 0 -> 11 -1.214694e-01 1.678481e-01 -5.926969e-01 6.278674e-01 -3.087444e-01 4.266273e-01 -1.506486e+00 1.595880e+00 9.338145e-02 | |
630 | + Transition dipole moment: 0 -> 12 1.793256e-01 1.051014e+00 -5.036665e-03 1.066214e+00 4.558003e-01 2.671411e+00 -1.280193e-02 2.710047e+00 2.718270e-01 | |
631 | + Transition dipole moment: 0 -> 13 -1.128984e-01 -7.211766e-01 3.494593e-02 7.307962e-01 -2.869593e-01 -1.833049e+00 8.882370e-02 1.857499e+00 1.278625e-01 | |
632 | + Transition dipole moment: 0 -> 14 5.851982e-03 -2.197137e-02 7.297919e-04 2.274905e-02 1.487426e-02 -5.584566e-02 1.854946e-03 5.782233e-02 1.289307e-04 | |
633 | + Transition dipole moment: 0 -> 15 -4.711566e-03 -2.030907e-02 1.904439e-02 2.823731e-02 -1.197561e-02 -5.162051e-02 4.840603e-02 7.177211e-02 1.988068e-04 | |
634 | + Transition dipole moment: 0 -> 16 -3.142041e-03 2.594864e-02 3.125131e-03 2.632434e-02 -7.986273e-03 6.595488e-02 7.943293e-03 6.690981e-02 1.817572e-04 | |
635 | + Transition dipole moment: 0 -> 17 5.716305e-03 -3.901552e-02 1.926801e-02 4.388785e-02 1.452940e-02 -9.916758e-02 4.897440e-02 1.115518e-01 5.069036e-04 | |
636 | + Transition dipole moment: 0 -> 18 1.215719e-02 4.431029e-02 5.355191e-01 5.374867e-01 3.090050e-02 1.126256e-01 1.361154e+00 1.366155e+00 7.742970e-02 | |
637 | + Transition dipole moment: 0 -> 19 1.833088e-01 3.810154e-01 -6.845788e-02 4.283239e-01 4.659245e-01 9.684449e-01 -1.740026e-01 1.088691e+00 4.976501e-02 | |
638 | + Transition dipole moment: 0 -> 20 -4.302202e-01 3.592183e-01 3.918533e-02 5.618387e-01 -1.093511e+00 9.130421e-01 9.959919e-02 1.428052e+00 8.689569e-02 | |
639 | + Transition dipole moment: 0 -> 21 1.154064e-02 -1.002583e-02 -3.862171e-03 1.576769e-02 2.933340e-02 -2.548311e-02 -9.816662e-03 4.007747e-02 7.181400e-05 | |
640 | + Transition dipole moment: 0 -> 22 -7.587968e-03 4.050700e-03 5.559483e-03 1.024174e-02 -1.928670e-02 1.029585e-02 1.413080e-02 2.603192e-02 3.139879e-05 | |
641 | + Transition dipole moment: 0 -> 23 -1.116626e-02 8.654064e-03 9.431215e-05 1.412753e-02 -2.838180e-02 2.199644e-02 2.397176e-04 3.590859e-02 6.036545e-05 | |
642 | + Transition dipole moment: 0 -> 24 -5.012080e-03 -3.896106e-04 8.018880e-03 9.464416e-03 -1.273944e-02 -9.902914e-04 2.038196e-02 2.405615e-02 2.743266e-05 | |
643 | + Transition dipole moment: 0 -> 25 -2.629974e-03 1.488967e-02 -1.733126e-02 2.299981e-02 -6.684728e-03 3.784577e-02 -4.405167e-02 5.845971e-02 1.631422e-04 | |
644 | + Transition dipole moment: 0 -> 26 -1.127107e-03 -1.841998e-03 1.095307e-02 1.116391e-02 -2.864820e-03 -4.681892e-03 2.783992e-02 2.837585e-02 3.865115e-05 | |
645 | + Transition dipole moment: 0 -> 27 5.970938e-03 8.006633e-03 -4.443487e-03 1.093174e-02 1.517661e-02 2.035084e-02 -1.129422e-02 2.778571e-02 3.761346e-05 | |
646 | + Transition dipole moment: 0 -> 28 2.808381e-01 -2.425252e-01 -3.629483e-02 3.728349e-01 7.138195e-01 -6.164378e-01 -9.225228e-02 9.476520e-01 4.464636e-02 | |
647 | + Transition dipole moment: 0 -> 29 1.950589e-02 -1.269676e-02 3.577164e-02 4.267666e-02 4.957903e-02 -3.227194e-02 9.092245e-02 1.084733e-01 5.891837e-04 | |
648 | + Transition dipole moment: 0 -> 30 -1.408817e-03 1.685259e-02 -4.273813e-01 4.277157e-01 -3.580857e-03 4.283503e-02 -1.086295e+00 1.087145e+00 5.986282e-02 | |
649 | + Transition dipole moment: 0 -> 31 -1.729781e-01 -2.440272e-01 -2.898620e-02 3.005177e-01 -4.396667e-01 -6.202553e-01 -7.367559e-02 7.638400e-01 2.976536e-02 | |
650 | + Transition dipole moment: 0 -> 32 -5.047409e-03 3.107786e-02 8.308093e-02 8.884678e-02 -1.282924e-02 7.899205e-02 2.111707e-01 2.258260e-01 2.777589e-03 | |
651 | + Transition dipole moment: 0 -> 33 -1.296173e-02 -4.579176e-02 2.499740e-01 2.544639e-01 -3.294543e-02 -1.163911e-01 6.353706e-01 6.467829e-01 2.307157e-02 | |
652 | + Transition dipole moment: 0 -> 34 1.005426e-02 2.492853e-02 4.983789e-01 4.991033e-01 2.555537e-02 6.336202e-02 1.266753e+00 1.268594e+00 8.898899e-02 | |
653 | + Transition dipole moment: 0 -> 35 3.173833e-02 5.963432e-01 -8.373767e-03 5.972459e-01 8.067082e-02 1.515754e+00 -2.128400e-02 1.518048e+00 1.288522e-01 | |
654 | + Transition dipole moment: 0 -> 36 3.821340e-03 -1.521373e-03 -3.661211e-03 5.506513e-03 9.712880e-03 -3.866945e-03 -9.305873e-03 1.399616e-02 1.564165e-05 | |
655 | + Transition dipole moment: 0 -> 37 6.756038e-03 1.212306e-03 -1.531221e-03 7.032665e-03 1.717214e-02 3.081375e-03 -3.891976e-03 1.787525e-02 2.563149e-05 | |
656 | + Transition dipole moment: 0 -> 38 -1.338763e-03 5.242811e-03 3.600111e-03 6.499242e-03 -3.402797e-03 1.332590e-02 9.150571e-03 1.651943e-02 2.241391e-05 | |
657 | + Transition dipole moment: 0 -> 39 -5.561633e-03 5.138394e-03 1.094921e-01 1.097536e-01 -1.413626e-02 1.306050e-02 2.783012e-01 2.789659e-01 6.479886e-03 | |
658 | + Transition dipole moment: 0 -> 40 1.722420e-02 -9.195133e-02 2.771813e-03 9.359169e-02 4.377955e-02 -2.337170e-01 7.045249e-03 2.378864e-01 4.736550e-03 | |
659 | + Transition dipole moment: 0 -> 41 -1.133641e-01 2.069722e-03 -4.758766e-04 1.133840e-01 -2.881428e-01 5.260709e-03 -1.209558e-03 2.881933e-01 7.306185e-03 | |
660 | + Transition dipole moment: 0 -> 42 6.425184e-01 -1.431009e-02 -2.199583e-03 6.426815e-01 1.633119e+00 -3.637264e-02 -5.590783e-03 1.633534e+00 2.362492e-01 | |
661 | + Transition dipole moment: 0 -> 43 4.552892e-01 7.379742e-03 4.591295e-03 4.553721e-01 1.157230e+00 1.875744e-02 1.166991e-02 1.157441e+00 1.599321e-01 | |
662 | + Transition dipole moment: 0 -> 44 -1.891696e-02 2.692445e-03 1.152168e-01 1.167904e-01 -4.808214e-02 6.843513e-03 2.928518e-01 2.968517e-01 1.075033e-02 | |
663 | + Transition dipole moment: 0 -> 45 -6.041192e-02 1.177248e-01 -5.403558e-03 1.324308e-01 -1.535518e-01 2.992266e-01 -1.373448e-02 3.366056e-01 1.388259e-02 | |
664 | + Transition dipole moment: 0 -> 46 4.068963e-03 3.933754e-04 -9.589465e-04 4.198902e-03 1.034227e-02 9.998607e-04 -2.437399e-03 1.067255e-02 1.421122e-05 | |
665 | + Transition dipole moment: 0 -> 47 -1.191915e-02 -2.647171e-04 1.777002e-04 1.192341e-02 -3.029546e-02 -6.728439e-04 4.516689e-04 3.030630e-02 1.151037e-04 | |
666 | + Transition dipole moment: 0 -> 48 7.676732e-01 -3.526824e-03 2.422887e-03 7.676851e-01 1.951231e+00 -8.964294e-03 6.158367e-03 1.951261e+00 4.918788e-01 | |
667 | + Transition dipole moment: 0 -> 49 7.216681e-03 6.058670e-03 2.367342e-03 9.715569e-03 1.834298e-02 1.539961e-02 6.017185e-03 2.469452e-02 7.957248e-05 | |
668 | + | |
669 | + | |
670 | + Elapsed time(omp) for the CIS = 0.033714[s]. | |
671 | 671 | ********** DONE: MNDO-CIS ********** |
672 | 672 | |
673 | 673 |
@@ -766,13 +766,13 @@ geometry_end | | ||
766 | 766 | | [a.u.] | [Kcal/mol] | |
767 | 767 | Heats of formation: -2.737462e-02 -1.717783e+01 |
768 | 768 | |
769 | - Elapsed time(omp) for the SCF = 0.075037[s]. | |
769 | + Elapsed time(omp) for the SCF = 0.004522[s]. | |
770 | 770 | ********** DONE: MNDO-SCF ********** |
771 | 771 | |
772 | 772 | |
773 | 773 | ********** START: MNDO-CIS ********** |
774 | 774 | ----------- START: Calculation of the CIS matrix ----------- |
775 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.113667[s]. | |
775 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027148[s]. | |
776 | 776 | ----------- DONE: Calculation of the CIS matrix ----------- |
777 | 777 | |
778 | 778 | ====== START: Direct-CIS ===== |
@@ -935,59 +935,59 @@ geometry_end | | ||
935 | 935 | Electronic dipole moment: 48 4.924310e-02 -3.613794e-02 -5.112078e-03 6.129410e-02 1.251635e-01 -9.185350e-02 -1.299361e-02 1.557941e-01 |
936 | 936 | Electronic dipole moment: 49 -1.125010e-01 -2.881149e-02 -5.303361e-03 1.162528e-01 -2.859492e-01 -7.323151e-02 -1.347980e-02 2.954852e-01 |
937 | 937 | |
938 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
939 | - Transition dipole moment: 0 -> 1 -2.365142e-01 -2.255295e-01 -4.338831e-02 3.296742e-01 -6.011592e-01 -5.732389e-01 -1.102821e-01 8.379483e-01 | |
940 | - Transition dipole moment: 0 -> 2 -4.854760e-02 -3.173501e-02 -5.181656e-02 7.777491e-02 -1.233957e-01 -8.066236e-02 -1.317046e-01 1.976841e-01 | |
941 | - Transition dipole moment: 0 -> 3 2.734489e-01 2.689363e-01 7.450899e-01 8.380096e-01 6.950380e-01 6.835681e-01 1.893830e+00 2.130008e+00 | |
942 | - Transition dipole moment: 0 -> 4 3.948339e-01 5.775132e-01 -5.642285e-01 8.987598e-01 1.003568e+00 1.467892e+00 -1.434126e+00 2.284420e+00 | |
943 | - Transition dipole moment: 0 -> 5 4.889851e-01 4.178396e-01 9.697336e-02 6.504615e-01 1.242876e+00 1.062042e+00 2.464817e-01 1.653309e+00 | |
944 | - Transition dipole moment: 0 -> 6 3.340559e-01 3.735557e-01 -2.522489e-01 5.610407e-01 8.490855e-01 9.494841e-01 -6.411528e-01 1.426024e+00 | |
945 | - Transition dipole moment: 0 -> 7 6.749275e-02 -3.969261e-01 -6.904546e-01 7.992704e-01 1.715495e-01 -1.008886e+00 -1.754961e+00 2.031543e+00 | |
946 | - Transition dipole moment: 0 -> 8 -1.597689e-01 2.036015e-02 -1.085439e+00 1.097323e+00 -4.060921e-01 5.175035e-02 -2.758911e+00 2.789118e+00 | |
947 | - Transition dipole moment: 0 -> 9 1.402589e+00 -5.981383e-01 -9.648707e-02 1.527853e+00 3.565026e+00 -1.520316e+00 -2.452457e-01 3.883415e+00 | |
948 | - Transition dipole moment: 0 -> 10 5.684813e-02 -5.602372e-03 -9.067243e-02 1.071662e-01 1.444936e-01 -1.423981e-02 -2.304664e-01 2.723893e-01 | |
949 | - Transition dipole moment: 0 -> 11 -1.214954e-01 1.680821e-01 -5.932127e-01 6.284218e-01 -3.088105e-01 4.272221e-01 -1.507797e+00 1.597289e+00 | |
950 | - Transition dipole moment: 0 -> 12 1.790148e-01 1.046971e+00 -4.681290e-03 1.062176e+00 4.550104e-01 2.661136e+00 -1.189866e-02 2.699782e+00 | |
951 | - Transition dipole moment: 0 -> 13 -1.140389e-01 -7.267573e-01 3.494434e-02 7.364795e-01 -2.898580e-01 -1.847233e+00 8.881968e-02 1.871945e+00 | |
952 | - Transition dipole moment: 0 -> 14 5.847274e-03 -2.199368e-02 7.289465e-04 2.276936e-02 1.486229e-02 -5.590236e-02 1.852798e-03 5.787395e-02 | |
953 | - Transition dipole moment: 0 -> 15 -4.703766e-03 -2.027703e-02 1.905581e-02 2.822069e-02 -1.195578e-02 -5.153907e-02 4.843506e-02 7.172985e-02 | |
954 | - Transition dipole moment: 0 -> 16 -3.136346e-03 2.592363e-02 3.133911e-03 2.630005e-02 -7.971799e-03 6.589131e-02 7.965608e-03 6.684807e-02 | |
955 | - Transition dipole moment: 0 -> 17 5.714776e-03 -3.897821e-02 1.925711e-02 4.384969e-02 1.452551e-02 -9.907274e-02 4.894671e-02 1.114548e-01 | |
956 | - Transition dipole moment: 0 -> 18 1.209606e-02 4.428754e-02 5.354545e-01 5.374191e-01 3.074513e-02 1.125677e-01 1.360990e+00 1.365983e+00 | |
957 | - Transition dipole moment: 0 -> 19 1.830283e-01 3.811787e-01 -6.835621e-02 4.283330e-01 4.652116e-01 9.688599e-01 -1.737442e-01 1.088714e+00 | |
958 | - Transition dipole moment: 0 -> 20 -4.303971e-01 3.588651e-01 3.919400e-02 5.617491e-01 -1.093960e+00 9.121444e-01 9.962122e-02 1.427824e+00 | |
959 | - Transition dipole moment: 0 -> 21 1.152535e-02 -1.001048e-02 -3.860169e-03 1.574625e-02 2.929453e-02 -2.544412e-02 -9.811573e-03 4.002299e-02 | |
960 | - Transition dipole moment: 0 -> 22 -7.585470e-03 4.048028e-03 5.545132e-03 1.023105e-02 -1.928035e-02 1.028906e-02 1.409432e-02 2.600474e-02 | |
961 | - Transition dipole moment: 0 -> 23 -1.116285e-02 8.645036e-03 9.173401e-05 1.411929e-02 -2.837315e-02 2.197349e-02 2.331646e-04 3.588766e-02 | |
962 | - Transition dipole moment: 0 -> 24 -5.009801e-03 -3.970406e-04 8.012282e-03 9.457928e-03 -1.273365e-02 -1.009177e-03 2.036519e-02 2.403966e-02 | |
963 | - Transition dipole moment: 0 -> 25 -2.626744e-03 1.488610e-02 -1.732595e-02 2.299314e-02 -6.676518e-03 3.783670e-02 -4.403819e-02 5.844274e-02 | |
964 | - Transition dipole moment: 0 -> 26 -1.127249e-03 -1.846622e-03 1.093940e-02 1.115128e-02 -2.865182e-03 -4.693646e-03 2.780518e-02 2.834374e-02 | |
965 | - Transition dipole moment: 0 -> 27 5.970581e-03 7.993532e-03 -4.440248e-03 1.092063e-02 1.517571e-02 2.031754e-02 -1.128599e-02 2.775748e-02 | |
966 | - Transition dipole moment: 0 -> 28 2.808636e-01 -2.425193e-01 -3.627442e-02 3.728482e-01 7.138841e-01 -6.164228e-01 -9.220039e-02 9.476859e-01 | |
967 | - Transition dipole moment: 0 -> 29 1.951803e-02 -1.269985e-02 3.572818e-02 4.264672e-02 4.960990e-02 -3.227981e-02 9.081200e-02 1.083972e-01 | |
968 | - Transition dipole moment: 0 -> 30 -1.406186e-03 1.684071e-02 -4.273910e-01 4.277249e-01 -3.574168e-03 4.280482e-02 -1.086320e+00 1.087169e+00 | |
969 | - Transition dipole moment: 0 -> 31 -1.729710e-01 -2.441105e-01 -2.896929e-02 3.005796e-01 -4.396485e-01 -6.204671e-01 -7.363262e-02 7.639974e-01 | |
970 | - Transition dipole moment: 0 -> 32 -5.046722e-03 3.107298e-02 8.304069e-02 8.880741e-02 -1.282749e-02 7.897965e-02 2.110684e-01 2.257260e-01 | |
971 | - Transition dipole moment: 0 -> 33 -1.296784e-02 -4.577847e-02 2.493785e-01 2.538769e-01 -3.296096e-02 -1.163573e-01 6.338572e-01 6.452909e-01 | |
972 | - Transition dipole moment: 0 -> 34 1.003259e-02 2.482521e-02 4.987063e-01 4.994246e-01 2.550030e-02 6.309941e-02 1.267585e+00 1.269411e+00 | |
973 | - Transition dipole moment: 0 -> 35 3.172793e-02 5.963482e-01 -8.347469e-03 5.972499e-01 8.064437e-02 1.515766e+00 -2.121716e-02 1.518058e+00 | |
974 | - Transition dipole moment: 0 -> 36 3.818440e-03 -1.520771e-03 -3.655893e-03 5.500799e-03 9.705509e-03 -3.865415e-03 -9.292356e-03 1.398164e-02 | |
975 | - Transition dipole moment: 0 -> 37 6.750743e-03 1.213542e-03 -1.531028e-03 7.027749e-03 1.715868e-02 3.084517e-03 -3.891487e-03 1.786276e-02 | |
976 | - Transition dipole moment: 0 -> 38 -1.337268e-03 5.243780e-03 3.600077e-03 6.499697e-03 -3.398998e-03 1.332836e-02 9.150486e-03 1.652059e-02 | |
977 | - Transition dipole moment: 0 -> 39 -5.557505e-03 5.135041e-03 1.094717e-01 1.097329e-01 -1.412577e-02 1.305197e-02 2.782494e-01 2.789133e-01 | |
978 | - Transition dipole moment: 0 -> 40 1.719999e-02 -9.193607e-02 2.769257e-03 9.357217e-02 4.371803e-02 -2.336782e-01 7.038751e-03 2.378368e-01 | |
979 | - Transition dipole moment: 0 -> 41 -1.132600e-01 2.064838e-03 -4.769893e-04 1.132798e-01 -2.878782e-01 5.248295e-03 -1.212386e-03 2.879286e-01 | |
980 | - Transition dipole moment: 0 -> 42 6.425199e-01 -1.430232e-02 -2.198441e-03 6.426828e-01 1.633123e+00 -3.635289e-02 -5.587880e-03 1.633537e+00 | |
981 | - Transition dipole moment: 0 -> 43 4.552570e-01 7.383560e-03 4.592370e-03 4.553400e-01 1.157148e+00 1.876714e-02 1.167264e-02 1.157359e+00 | |
982 | - Transition dipole moment: 0 -> 44 -1.891244e-02 2.687974e-03 1.152148e-01 1.167877e-01 -4.807065e-02 6.832149e-03 2.928470e-01 2.968448e-01 | |
983 | - Transition dipole moment: 0 -> 45 -6.038713e-02 1.177222e-01 -5.399871e-03 1.324171e-01 -1.534888e-01 2.992201e-01 -1.372511e-02 3.365707e-01 | |
984 | - Transition dipole moment: 0 -> 46 4.063389e-03 3.923527e-04 -9.607428e-04 4.193816e-03 1.032811e-02 9.972613e-04 -2.441965e-03 1.065962e-02 | |
985 | - Transition dipole moment: 0 -> 47 -1.189803e-02 -2.660615e-04 1.779447e-04 1.190234e-02 -3.024179e-02 -6.762610e-04 4.522905e-04 3.025274e-02 | |
986 | - Transition dipole moment: 0 -> 48 7.676692e-01 -3.526626e-03 2.423337e-03 7.676811e-01 1.951221e+00 -8.963790e-03 6.159509e-03 1.951251e+00 | |
987 | - Transition dipole moment: 0 -> 49 7.197465e-03 6.055348e-03 2.365784e-03 9.698849e-03 1.829414e-02 1.539116e-02 6.013224e-03 2.465202e-02 | |
988 | - | |
989 | - | |
990 | - Elapsed time(omp) for the CIS = 0.143142[s]. | |
938 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
939 | + Transition dipole moment: 0 -> 1 -2.365142e-01 -2.255295e-01 -4.338831e-02 3.296742e-01 -6.011592e-01 -5.732389e-01 -1.102821e-01 8.379483e-01 2.181763e-02 | |
940 | + Transition dipole moment: 0 -> 2 -4.854760e-02 -3.173501e-02 -5.181656e-02 7.777491e-02 -1.233957e-01 -8.066236e-02 -1.317046e-01 1.976841e-01 1.341322e-03 | |
941 | + Transition dipole moment: 0 -> 3 2.734489e-01 2.689363e-01 7.450899e-01 8.380096e-01 6.950380e-01 6.835681e-01 1.893830e+00 2.130008e+00 1.577478e-01 | |
942 | + Transition dipole moment: 0 -> 4 3.948339e-01 5.775132e-01 -5.642285e-01 8.987598e-01 1.003568e+00 1.467892e+00 -1.434126e+00 2.284420e+00 1.827466e-01 | |
943 | + Transition dipole moment: 0 -> 5 4.889851e-01 4.178396e-01 9.697336e-02 6.504615e-01 1.242876e+00 1.062042e+00 2.464817e-01 1.653309e+00 9.578602e-02 | |
944 | + Transition dipole moment: 0 -> 6 3.340559e-01 3.735557e-01 -2.522489e-01 5.610407e-01 8.490855e-01 9.494841e-01 -6.411528e-01 1.426024e+00 7.160551e-02 | |
945 | + Transition dipole moment: 0 -> 7 6.749275e-02 -3.969261e-01 -6.904546e-01 7.992704e-01 1.715495e-01 -1.008886e+00 -1.754961e+00 2.031543e+00 1.456038e-01 | |
946 | + Transition dipole moment: 0 -> 8 -1.597689e-01 2.036015e-02 -1.085439e+00 1.097323e+00 -4.060921e-01 5.175035e-02 -2.758911e+00 2.789118e+00 2.748107e-01 | |
947 | + Transition dipole moment: 0 -> 9 1.402589e+00 -5.981383e-01 -9.648707e-02 1.527853e+00 3.565026e+00 -1.520316e+00 -2.452457e-01 3.883415e+00 5.414844e-01 | |
948 | + Transition dipole moment: 0 -> 10 5.684813e-02 -5.602372e-03 -9.067243e-02 1.071662e-01 1.444936e-01 -1.423981e-02 -2.304664e-01 2.723893e-01 2.691934e-03 | |
949 | + Transition dipole moment: 0 -> 11 -1.214954e-01 1.680821e-01 -5.932127e-01 6.284218e-01 -3.088105e-01 4.272221e-01 -1.507797e+00 1.597289e+00 9.354495e-02 | |
950 | + Transition dipole moment: 0 -> 12 1.790148e-01 1.046971e+00 -4.681290e-03 1.062176e+00 4.550104e-01 2.661136e+00 -1.189866e-02 2.699782e+00 2.697642e-01 | |
951 | + Transition dipole moment: 0 -> 13 -1.140389e-01 -7.267573e-01 3.494434e-02 7.364795e-01 -2.898580e-01 -1.847233e+00 8.881968e-02 1.871945e+00 1.298547e-01 | |
952 | + Transition dipole moment: 0 -> 14 5.847274e-03 -2.199368e-02 7.289465e-04 2.276936e-02 1.486229e-02 -5.590236e-02 1.852798e-03 5.787395e-02 1.291604e-04 | |
953 | + Transition dipole moment: 0 -> 15 -4.703766e-03 -2.027703e-02 1.905581e-02 2.822069e-02 -1.195578e-02 -5.153907e-02 4.843506e-02 7.172985e-02 1.985720e-04 | |
954 | + Transition dipole moment: 0 -> 16 -3.136346e-03 2.592363e-02 3.133911e-03 2.630005e-02 -7.971799e-03 6.589131e-02 7.965608e-03 6.684807e-02 1.814148e-04 | |
955 | + Transition dipole moment: 0 -> 17 5.714776e-03 -3.897821e-02 1.925711e-02 4.384969e-02 1.452551e-02 -9.907274e-02 4.894671e-02 1.114548e-01 5.060049e-04 | |
956 | + Transition dipole moment: 0 -> 18 1.209606e-02 4.428754e-02 5.354545e-01 5.374191e-01 3.074513e-02 1.125677e-01 1.360990e+00 1.365983e+00 7.740730e-02 | |
957 | + Transition dipole moment: 0 -> 19 1.830283e-01 3.811787e-01 -6.835621e-02 4.283330e-01 4.652116e-01 9.688599e-01 -1.737442e-01 1.088714e+00 4.976566e-02 | |
958 | + Transition dipole moment: 0 -> 20 -4.303971e-01 3.588651e-01 3.919400e-02 5.617491e-01 -1.093960e+00 9.121444e-01 9.962122e-02 1.427824e+00 8.686604e-02 | |
959 | + Transition dipole moment: 0 -> 21 1.152535e-02 -1.001048e-02 -3.860169e-03 1.574625e-02 2.929453e-02 -2.544412e-02 -9.811573e-03 4.002299e-02 7.161785e-05 | |
960 | + Transition dipole moment: 0 -> 22 -7.585470e-03 4.048028e-03 5.545132e-03 1.023105e-02 -1.928035e-02 1.028906e-02 1.409432e-02 2.600474e-02 3.133286e-05 | |
961 | + Transition dipole moment: 0 -> 23 -1.116285e-02 8.645036e-03 9.173401e-05 1.411929e-02 -2.837315e-02 2.197349e-02 2.331646e-04 3.588766e-02 6.029394e-05 | |
962 | + Transition dipole moment: 0 -> 24 -5.009801e-03 -3.970406e-04 8.012282e-03 9.457928e-03 -1.273365e-02 -1.009177e-03 2.036519e-02 2.403966e-02 2.739417e-05 | |
963 | + Transition dipole moment: 0 -> 25 -2.626744e-03 1.488610e-02 -1.732595e-02 2.299314e-02 -6.676518e-03 3.783670e-02 -4.403819e-02 5.844274e-02 1.630408e-04 | |
964 | + Transition dipole moment: 0 -> 26 -1.127249e-03 -1.846622e-03 1.093940e-02 1.115128e-02 -2.865182e-03 -4.693646e-03 2.780518e-02 2.834374e-02 3.856215e-05 | |
965 | + Transition dipole moment: 0 -> 27 5.970581e-03 7.993532e-03 -4.440248e-03 1.092063e-02 1.517571e-02 2.031754e-02 -1.128599e-02 2.775748e-02 3.753539e-05 | |
966 | + Transition dipole moment: 0 -> 28 2.808636e-01 -2.425193e-01 -3.627442e-02 3.728482e-01 7.138841e-01 -6.164228e-01 -9.220039e-02 9.476859e-01 4.464834e-02 | |
967 | + Transition dipole moment: 0 -> 29 1.951803e-02 -1.269985e-02 3.572818e-02 4.264672e-02 4.960990e-02 -3.227981e-02 9.081200e-02 1.083972e-01 5.883372e-04 | |
968 | + Transition dipole moment: 0 -> 30 -1.406186e-03 1.684071e-02 -4.273910e-01 4.277249e-01 -3.574168e-03 4.280482e-02 -1.086320e+00 1.087169e+00 5.986339e-02 | |
969 | + Transition dipole moment: 0 -> 31 -1.729710e-01 -2.441105e-01 -2.896929e-02 3.005796e-01 -4.396485e-01 -6.204671e-01 -7.363262e-02 7.639974e-01 2.977650e-02 | |
970 | + Transition dipole moment: 0 -> 32 -5.046722e-03 3.107298e-02 8.304069e-02 8.880741e-02 -1.282749e-02 7.897965e-02 2.110684e-01 2.257260e-01 2.775021e-03 | |
971 | + Transition dipole moment: 0 -> 33 -1.296784e-02 -4.577847e-02 2.493785e-01 2.538769e-01 -3.296096e-02 -1.163573e-01 6.338572e-01 6.452909e-01 2.296426e-02 | |
972 | + Transition dipole moment: 0 -> 34 1.003259e-02 2.482521e-02 4.987063e-01 4.994246e-01 2.550030e-02 6.309941e-02 1.267585e+00 1.269411e+00 8.910015e-02 | |
973 | + Transition dipole moment: 0 -> 35 3.172793e-02 5.963482e-01 -8.347469e-03 5.972499e-01 8.064437e-02 1.515766e+00 -2.121716e-02 1.518058e+00 1.288484e-01 | |
974 | + Transition dipole moment: 0 -> 36 3.818440e-03 -1.520771e-03 -3.655893e-03 5.500799e-03 9.705509e-03 -3.865415e-03 -9.292356e-03 1.398164e-02 1.560862e-05 | |
975 | + Transition dipole moment: 0 -> 37 6.750743e-03 1.213542e-03 -1.531028e-03 7.027749e-03 1.715868e-02 3.084517e-03 -3.891487e-03 1.786276e-02 2.559465e-05 | |
976 | + Transition dipole moment: 0 -> 38 -1.337268e-03 5.243780e-03 3.600077e-03 6.499697e-03 -3.398998e-03 1.332836e-02 9.150486e-03 1.652059e-02 2.241655e-05 | |
977 | + Transition dipole moment: 0 -> 39 -5.557505e-03 5.135041e-03 1.094717e-01 1.097329e-01 -1.412577e-02 1.305197e-02 2.782494e-01 2.789133e-01 6.477236e-03 | |
978 | + Transition dipole moment: 0 -> 40 1.719999e-02 -9.193607e-02 2.769257e-03 9.357217e-02 4.371803e-02 -2.336782e-01 7.038751e-03 2.378368e-01 4.734415e-03 | |
979 | + Transition dipole moment: 0 -> 41 -1.132600e-01 2.064838e-03 -4.769893e-04 1.132798e-01 -2.878782e-01 5.248295e-03 -1.212386e-03 2.879286e-01 7.292509e-03 | |
980 | + Transition dipole moment: 0 -> 42 6.425199e-01 -1.430232e-02 -2.198441e-03 6.426828e-01 1.633123e+00 -3.635289e-02 -5.587880e-03 1.633537e+00 2.362415e-01 | |
981 | + Transition dipole moment: 0 -> 43 4.552570e-01 7.383560e-03 4.592370e-03 4.553400e-01 1.157148e+00 1.876714e-02 1.167264e-02 1.157359e+00 1.599070e-01 | |
982 | + Transition dipole moment: 0 -> 44 -1.891244e-02 2.687974e-03 1.152148e-01 1.167877e-01 -4.807065e-02 6.832149e-03 2.928470e-01 2.968448e-01 1.074956e-02 | |
983 | + Transition dipole moment: 0 -> 45 -6.038713e-02 1.177222e-01 -5.399871e-03 1.324171e-01 -1.534888e-01 2.992201e-01 -1.372511e-02 3.365707e-01 1.387933e-02 | |
984 | + Transition dipole moment: 0 -> 46 4.063389e-03 3.923527e-04 -9.607428e-04 4.193816e-03 1.032811e-02 9.972613e-04 -2.441965e-03 1.065962e-02 1.417649e-05 | |
985 | + Transition dipole moment: 0 -> 47 -1.189803e-02 -2.660615e-04 1.779447e-04 1.190234e-02 -3.024179e-02 -6.762610e-04 4.522905e-04 3.025274e-02 1.146944e-04 | |
986 | + Transition dipole moment: 0 -> 48 7.676692e-01 -3.526626e-03 2.423337e-03 7.676811e-01 1.951221e+00 -8.963790e-03 6.159509e-03 1.951251e+00 4.918603e-01 | |
987 | + Transition dipole moment: 0 -> 49 7.197465e-03 6.055348e-03 2.365784e-03 9.698849e-03 1.829414e-02 1.539116e-02 6.013224e-03 2.465202e-02 7.929679e-05 | |
988 | + | |
989 | + | |
990 | + Elapsed time(omp) for the CIS = 0.033602[s]. | |
991 | 991 | ********** DONE: MNDO-CIS ********** |
992 | 992 | |
993 | 993 |
@@ -1086,13 +1086,13 @@ geometry_end | | ||
1086 | 1086 | | [a.u.] | [Kcal/mol] | |
1087 | 1087 | Heats of formation: -2.738286e-02 -1.718300e+01 |
1088 | 1088 | |
1089 | - Elapsed time(omp) for the SCF = 0.091244[s]. | |
1089 | + Elapsed time(omp) for the SCF = 0.004506[s]. | |
1090 | 1090 | ********** DONE: MNDO-SCF ********** |
1091 | 1091 | |
1092 | 1092 | |
1093 | 1093 | ********** START: MNDO-CIS ********** |
1094 | 1094 | ----------- START: Calculation of the CIS matrix ----------- |
1095 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.146057[s]. | |
1095 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027003[s]. | |
1096 | 1096 | ----------- DONE: Calculation of the CIS matrix ----------- |
1097 | 1097 | |
1098 | 1098 | ====== START: Direct-CIS ===== |
@@ -1255,59 +1255,59 @@ geometry_end | | ||
1255 | 1255 | Electronic dipole moment: 48 4.916671e-02 -3.609477e-02 -5.093046e-03 6.120569e-02 1.249693e-01 -9.174378e-02 -1.294524e-02 1.555694e-01 |
1256 | 1256 | Electronic dipole moment: 49 -1.122471e-01 -2.880399e-02 -5.288255e-03 1.160045e-01 -2.853038e-01 -7.321246e-02 -1.344141e-02 2.948542e-01 |
1257 | 1257 | |
1258 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
1259 | - Transition dipole moment: 0 -> 1 -2.371075e-01 -2.253536e-01 -4.334319e-02 3.299740e-01 -6.026672e-01 -5.727919e-01 -1.101674e-01 8.387105e-01 | |
1260 | - Transition dipole moment: 0 -> 2 -4.828874e-02 -3.169802e-02 -5.113921e-02 7.714782e-02 -1.227378e-01 -8.056833e-02 -1.299829e-01 1.960902e-01 | |
1261 | - Transition dipole moment: 0 -> 3 2.721627e-01 2.688909e-01 7.460589e-01 8.384383e-01 6.917688e-01 6.834527e-01 1.896293e+00 2.131098e+00 | |
1262 | - Transition dipole moment: 0 -> 4 3.890871e-01 5.752886e-01 -5.648527e-01 8.952118e-01 9.889608e-01 1.462238e+00 -1.435713e+00 2.275402e+00 | |
1263 | - Transition dipole moment: 0 -> 5 4.903614e-01 4.245854e-01 9.253117e-02 6.552016e-01 1.246375e+00 1.079189e+00 2.351908e-01 1.665357e+00 | |
1264 | - Transition dipole moment: 0 -> 6 3.321920e-01 3.750069e-01 -2.527531e-01 5.611291e-01 8.443481e-01 9.531726e-01 -6.424344e-01 1.426248e+00 | |
1265 | - Transition dipole moment: 0 -> 7 6.887810e-02 -3.951535e-01 -7.001816e-01 8.069355e-01 1.750707e-01 -1.004380e+00 -1.779685e+00 2.051026e+00 | |
1266 | - Transition dipole moment: 0 -> 8 -1.615854e-01 2.208335e-02 -1.078280e+00 1.090543e+00 -4.107093e-01 5.613029e-02 -2.740714e+00 2.771885e+00 | |
1267 | - Transition dipole moment: 0 -> 9 1.403973e+00 -5.969431e-01 -9.631095e-02 1.528646e+00 3.568544e+00 -1.517278e+00 -2.447981e-01 3.885430e+00 | |
1268 | - Transition dipole moment: 0 -> 10 5.707607e-02 -6.053251e-03 -9.058565e-02 1.072384e-01 1.450729e-01 -1.538583e-02 -2.302458e-01 2.725729e-01 | |
1269 | - Transition dipole moment: 0 -> 11 -1.215390e-01 1.684732e-01 -5.940653e-01 6.293397e-01 -3.089215e-01 4.282162e-01 -1.509964e+00 1.599622e+00 | |
1270 | - Transition dipole moment: 0 -> 12 1.784741e-01 1.040110e+00 -4.086835e-03 1.055319e+00 4.536359e-01 2.643696e+00 -1.038770e-02 2.682354e+00 | |
1271 | - Transition dipole moment: 0 -> 13 -1.159544e-01 -7.360878e-01 3.493536e-02 7.459833e-01 -2.947268e-01 -1.870949e+00 8.879686e-02 1.896101e+00 | |
1272 | - Transition dipole moment: 0 -> 14 5.839395e-03 -2.203087e-02 7.281383e-04 2.280325e-02 1.484226e-02 -5.599690e-02 1.850743e-03 5.796008e-02 | |
1273 | - Transition dipole moment: 0 -> 15 -4.691332e-03 -2.022269e-02 1.907470e-02 2.819238e-02 -1.192418e-02 -5.140097e-02 4.848306e-02 7.165789e-02 | |
1274 | - Transition dipole moment: 0 -> 16 -3.126838e-03 2.588194e-02 3.145768e-03 2.625925e-02 -7.947632e-03 6.578535e-02 7.995746e-03 6.674436e-02 | |
1275 | - Transition dipole moment: 0 -> 17 5.711916e-03 -3.891730e-02 1.923822e-02 4.378688e-02 1.451825e-02 -9.891792e-02 4.889869e-02 1.112952e-01 | |
1276 | - Transition dipole moment: 0 -> 18 1.199478e-02 4.425001e-02 5.353468e-01 5.373064e-01 3.048770e-02 1.124723e-01 1.360716e+00 1.365697e+00 | |
1277 | - Transition dipole moment: 0 -> 19 1.825634e-01 3.814476e-01 -6.818810e-02 4.283471e-01 4.640299e-01 9.695432e-01 -1.733169e-01 1.088750e+00 | |
1278 | - Transition dipole moment: 0 -> 20 -4.306892e-01 3.582801e-01 3.920814e-02 5.616005e-01 -1.094703e+00 9.106573e-01 9.965716e-02 1.427446e+00 | |
1279 | - Transition dipole moment: 0 -> 21 1.150101e-02 -9.985226e-03 -3.856874e-03 1.571157e-02 2.923265e-02 -2.537992e-02 -9.803198e-03 3.993483e-02 | |
1280 | - Transition dipole moment: 0 -> 22 -7.581379e-03 4.043681e-03 5.521401e-03 1.021345e-02 -1.926995e-02 1.027801e-02 1.403400e-02 2.596000e-02 | |
1281 | - Transition dipole moment: 0 -> 23 -1.115702e-02 8.629826e-03 8.752693e-05 1.410534e-02 -2.835832e-02 2.193483e-02 2.224713e-04 3.585220e-02 | |
1282 | - Transition dipole moment: 0 -> 24 -5.007656e-03 -4.092838e-04 8.001266e-03 9.447983e-03 -1.272819e-02 -1.040296e-03 2.033719e-02 2.401438e-02 | |
1283 | - Transition dipole moment: 0 -> 25 -2.621365e-03 1.488015e-02 -1.731713e-02 2.298202e-02 -6.662847e-03 3.782157e-02 -4.401576e-02 5.841448e-02 | |
1284 | - Transition dipole moment: 0 -> 26 -1.127386e-03 -1.854382e-03 1.091710e-02 1.113071e-02 -2.865530e-03 -4.713370e-03 2.774849e-02 2.829145e-02 | |
1285 | - Transition dipole moment: 0 -> 27 5.968253e-03 7.971466e-03 -4.434988e-03 1.090108e-02 1.516979e-02 2.026145e-02 -1.127262e-02 2.770777e-02 | |
1286 | - Transition dipole moment: 0 -> 28 2.809050e-01 -2.425093e-01 -3.624038e-02 3.728696e-01 7.139894e-01 -6.163972e-01 -9.211386e-02 9.477401e-01 | |
1287 | - Transition dipole moment: 0 -> 29 1.953785e-02 -1.270498e-02 3.565710e-02 4.259780e-02 4.966026e-02 -3.229284e-02 9.063133e-02 1.082728e-01 | |
1288 | - Transition dipole moment: 0 -> 30 -1.401754e-03 1.682089e-02 -4.274070e-01 4.277402e-01 -3.562903e-03 4.275446e-02 -1.086360e+00 1.087207e+00 | |
1289 | - Transition dipole moment: 0 -> 31 -1.729583e-01 -2.442495e-01 -2.894118e-02 3.006825e-01 -4.396162e-01 -6.208204e-01 -7.356117e-02 7.642589e-01 | |
1290 | - Transition dipole moment: 0 -> 32 -5.045526e-03 3.106492e-02 8.296798e-02 8.873653e-02 -1.282445e-02 7.895918e-02 2.108836e-01 2.255458e-01 | |
1291 | - Transition dipole moment: 0 -> 33 -1.297798e-02 -4.576221e-02 2.483969e-01 2.529103e-01 -3.298674e-02 -1.163160e-01 6.313621e-01 6.428340e-01 | |
1292 | - Transition dipole moment: 0 -> 34 9.996846e-03 2.465913e-02 4.992451e-01 4.999537e-01 2.540945e-02 6.267728e-02 1.268955e+00 1.270756e+00 | |
1293 | - Transition dipole moment: 0 -> 35 3.171014e-02 5.963555e-01 -8.304635e-03 5.972558e-01 8.059915e-02 1.515785e+00 -2.110828e-02 1.518073e+00 | |
1294 | - Transition dipole moment: 0 -> 36 3.813547e-03 -1.519830e-03 -3.648201e-03 5.492030e-03 9.693072e-03 -3.863023e-03 -9.272803e-03 1.395935e-02 | |
1295 | - Transition dipole moment: 0 -> 37 6.741703e-03 1.214486e-03 -1.530652e-03 7.019147e-03 1.713570e-02 3.086915e-03 -3.890531e-03 1.784090e-02 | |
1296 | - Transition dipole moment: 0 -> 38 -1.335724e-03 5.245643e-03 3.600081e-03 6.500885e-03 -3.395072e-03 1.333310e-02 9.150494e-03 1.652361e-02 | |
1297 | - Transition dipole moment: 0 -> 39 -5.550595e-03 5.129405e-03 1.094374e-01 1.096981e-01 -1.410821e-02 1.303765e-02 2.781623e-01 2.788248e-01 | |
1298 | - Transition dipole moment: 0 -> 40 1.715960e-02 -9.191026e-02 2.764970e-03 9.353926e-02 4.361536e-02 -2.336126e-01 7.027854e-03 2.377531e-01 | |
1299 | - Transition dipole moment: 0 -> 41 -1.130944e-01 2.057090e-03 -4.787434e-04 1.131141e-01 -2.874573e-01 5.228603e-03 -1.216845e-03 2.875074e-01 | |
1300 | - Transition dipole moment: 0 -> 42 6.425212e-01 -1.428966e-02 -2.196573e-03 6.426838e-01 1.633126e+00 -3.632069e-02 -5.583133e-03 1.633540e+00 | |
1301 | - Transition dipole moment: 0 -> 43 4.552042e-01 7.389876e-03 4.594167e-03 4.552874e-01 1.157014e+00 1.878320e-02 1.167721e-02 1.157225e+00 | |
1302 | - Transition dipole moment: 0 -> 44 -1.890494e-02 2.680556e-03 1.152119e-01 1.167834e-01 -4.805158e-02 6.813295e-03 2.928396e-01 2.968340e-01 | |
1303 | - Transition dipole moment: 0 -> 45 -6.034601e-02 1.177182e-01 -5.393748e-03 1.323946e-01 -1.533843e-01 2.992100e-01 -1.370954e-02 3.365135e-01 | |
1304 | - Transition dipole moment: 0 -> 46 4.054016e-03 3.906134e-04 -9.642454e-04 4.185379e-03 1.030428e-02 9.928403e-04 -2.450868e-03 1.063817e-02 | |
1305 | - Transition dipole moment: 0 -> 47 -1.186260e-02 -2.678002e-04 1.783285e-04 1.186696e-02 -3.015172e-02 -6.806804e-04 4.532660e-04 3.016281e-02 | |
1306 | - Transition dipole moment: 0 -> 48 7.676622e-01 -3.526475e-03 2.424063e-03 7.676741e-01 1.951203e+00 -8.963408e-03 6.161356e-03 1.951233e+00 | |
1307 | - Transition dipole moment: 0 -> 49 7.170507e-03 6.049792e-03 2.363207e-03 9.674756e-03 1.822562e-02 1.537704e-02 6.006674e-03 2.459078e-02 | |
1308 | - | |
1309 | - | |
1310 | - Elapsed time(omp) for the CIS = 0.184496[s]. | |
1258 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
1259 | + Transition dipole moment: 0 -> 1 -2.371075e-01 -2.253536e-01 -4.334319e-02 3.299740e-01 -6.026672e-01 -5.727919e-01 -1.101674e-01 8.387105e-01 2.185608e-02 | |
1260 | + Transition dipole moment: 0 -> 2 -4.828874e-02 -3.169802e-02 -5.113921e-02 7.714782e-02 -1.227378e-01 -8.056833e-02 -1.299829e-01 1.960902e-01 1.319735e-03 | |
1261 | + Transition dipole moment: 0 -> 3 2.721627e-01 2.688909e-01 7.460589e-01 8.384383e-01 6.917688e-01 6.834527e-01 1.896293e+00 2.131098e+00 1.579034e-01 | |
1262 | + Transition dipole moment: 0 -> 4 3.890871e-01 5.752886e-01 -5.648527e-01 8.952118e-01 9.889608e-01 1.462238e+00 -1.435713e+00 2.275402e+00 1.812979e-01 | |
1263 | + Transition dipole moment: 0 -> 5 4.903614e-01 4.245854e-01 9.253117e-02 6.552016e-01 1.246375e+00 1.079189e+00 2.351908e-01 1.665357e+00 9.718326e-02 | |
1264 | + Transition dipole moment: 0 -> 6 3.321920e-01 3.750069e-01 -2.527531e-01 5.611291e-01 8.443481e-01 9.531726e-01 -6.424344e-01 1.426248e+00 7.162525e-02 | |
1265 | + Transition dipole moment: 0 -> 7 6.887810e-02 -3.951535e-01 -7.001816e-01 8.069355e-01 1.750707e-01 -1.004380e+00 -1.779685e+00 2.051026e+00 1.484040e-01 | |
1266 | + Transition dipole moment: 0 -> 8 -1.615854e-01 2.208335e-02 -1.078280e+00 1.090543e+00 -4.107093e-01 5.613029e-02 -2.740714e+00 2.771885e+00 2.714093e-01 | |
1267 | + Transition dipole moment: 0 -> 9 1.403973e+00 -5.969431e-01 -9.631095e-02 1.528646e+00 3.568544e+00 -1.517278e+00 -2.447981e-01 3.885430e+00 5.420496e-01 | |
1268 | + Transition dipole moment: 0 -> 10 5.707607e-02 -6.053251e-03 -9.058565e-02 1.072384e-01 1.450729e-01 -1.538583e-02 -2.302458e-01 2.725729e-01 2.695392e-03 | |
1269 | + Transition dipole moment: 0 -> 11 -1.215390e-01 1.684732e-01 -5.940653e-01 6.293397e-01 -3.089215e-01 4.282162e-01 -1.509964e+00 1.599622e+00 9.381594e-02 | |
1270 | + Transition dipole moment: 0 -> 12 1.784741e-01 1.040110e+00 -4.086835e-03 1.055319e+00 4.536359e-01 2.643696e+00 -1.038770e-02 2.682354e+00 2.662804e-01 | |
1271 | + Transition dipole moment: 0 -> 13 -1.159544e-01 -7.360878e-01 3.493536e-02 7.459833e-01 -2.947268e-01 -1.870949e+00 8.879686e-02 1.896101e+00 1.332203e-01 | |
1272 | + Transition dipole moment: 0 -> 14 5.839395e-03 -2.203087e-02 7.281383e-04 2.280325e-02 1.484226e-02 -5.599690e-02 1.850743e-03 5.796008e-02 1.295441e-04 | |
1273 | + Transition dipole moment: 0 -> 15 -4.691332e-03 -2.022269e-02 1.907470e-02 2.819238e-02 -1.192418e-02 -5.140097e-02 4.848306e-02 7.165789e-02 1.981725e-04 | |
1274 | + Transition dipole moment: 0 -> 16 -3.126838e-03 2.588194e-02 3.145768e-03 2.625925e-02 -7.947632e-03 6.578535e-02 7.995746e-03 6.674436e-02 1.808404e-04 | |
1275 | + Transition dipole moment: 0 -> 17 5.711916e-03 -3.891730e-02 1.923822e-02 4.378688e-02 1.451825e-02 -9.891792e-02 4.889869e-02 1.112952e-01 5.045269e-04 | |
1276 | + Transition dipole moment: 0 -> 18 1.199478e-02 4.425001e-02 5.353468e-01 5.373064e-01 3.048770e-02 1.124723e-01 1.360716e+00 1.365697e+00 7.736999e-02 | |
1277 | + Transition dipole moment: 0 -> 19 1.825634e-01 3.814476e-01 -6.818810e-02 4.283471e-01 4.640299e-01 9.695432e-01 -1.733169e-01 1.088750e+00 4.976651e-02 | |
1278 | + Transition dipole moment: 0 -> 20 -4.306892e-01 3.582801e-01 3.920814e-02 5.616005e-01 -1.094703e+00 9.106573e-01 9.965716e-02 1.427446e+00 8.681692e-02 | |
1279 | + Transition dipole moment: 0 -> 21 1.150101e-02 -9.985226e-03 -3.856874e-03 1.571157e-02 2.923265e-02 -2.537992e-02 -9.803198e-03 3.993483e-02 7.130100e-05 | |
1280 | + Transition dipole moment: 0 -> 22 -7.581379e-03 4.043681e-03 5.521401e-03 1.021345e-02 -1.926995e-02 1.027801e-02 1.403400e-02 2.596000e-02 3.122448e-05 | |
1281 | + Transition dipole moment: 0 -> 23 -1.115702e-02 8.629826e-03 8.752693e-05 1.410534e-02 -2.835832e-02 2.193483e-02 2.224713e-04 3.585220e-02 6.017292e-05 | |
1282 | + Transition dipole moment: 0 -> 24 -5.007656e-03 -4.092838e-04 8.001266e-03 9.447983e-03 -1.272819e-02 -1.040296e-03 2.033719e-02 2.401438e-02 2.733512e-05 | |
1283 | + Transition dipole moment: 0 -> 25 -2.621365e-03 1.488015e-02 -1.731713e-02 2.298202e-02 -6.662847e-03 3.782157e-02 -4.401576e-02 5.841448e-02 1.628722e-04 | |
1284 | + Transition dipole moment: 0 -> 26 -1.127386e-03 -1.854382e-03 1.091710e-02 1.113071e-02 -2.865530e-03 -4.713370e-03 2.774849e-02 2.829145e-02 3.841737e-05 | |
1285 | + Transition dipole moment: 0 -> 27 5.968253e-03 7.971466e-03 -4.434988e-03 1.090108e-02 1.516979e-02 2.026145e-02 -1.127262e-02 2.770777e-02 3.739826e-05 | |
1286 | + Transition dipole moment: 0 -> 28 2.809050e-01 -2.425093e-01 -3.624038e-02 3.728696e-01 7.139894e-01 -6.163972e-01 -9.211386e-02 9.477401e-01 4.465144e-02 | |
1287 | + Transition dipole moment: 0 -> 29 1.953785e-02 -1.270498e-02 3.565710e-02 4.259780e-02 4.966026e-02 -3.229284e-02 9.063133e-02 1.082728e-01 5.869548e-04 | |
1288 | + Transition dipole moment: 0 -> 30 -1.401754e-03 1.682089e-02 -4.274070e-01 4.277402e-01 -3.562903e-03 4.275446e-02 -1.086360e+00 1.087207e+00 5.986430e-02 | |
1289 | + Transition dipole moment: 0 -> 31 -1.729583e-01 -2.442495e-01 -2.894118e-02 3.006825e-01 -4.396162e-01 -6.208204e-01 -7.356117e-02 7.642589e-01 2.979499e-02 | |
1290 | + Transition dipole moment: 0 -> 32 -5.045526e-03 3.106492e-02 8.296798e-02 8.873653e-02 -1.282445e-02 7.895918e-02 2.108836e-01 2.255458e-01 2.770415e-03 | |
1291 | + Transition dipole moment: 0 -> 33 -1.297798e-02 -4.576221e-02 2.483969e-01 2.529103e-01 -3.298674e-02 -1.163160e-01 6.313621e-01 6.428340e-01 2.278808e-02 | |
1292 | + Transition dipole moment: 0 -> 34 9.996846e-03 2.465913e-02 4.992451e-01 4.999537e-01 2.540945e-02 6.267728e-02 1.268955e+00 1.270756e+00 8.928329e-02 | |
1293 | + Transition dipole moment: 0 -> 35 3.171014e-02 5.963555e-01 -8.304635e-03 5.972558e-01 8.059915e-02 1.515785e+00 -2.110828e-02 1.518073e+00 1.288417e-01 | |
1294 | + Transition dipole moment: 0 -> 36 3.813547e-03 -1.519830e-03 -3.648201e-03 5.492030e-03 9.693072e-03 -3.863023e-03 -9.272803e-03 1.395935e-02 1.555793e-05 | |
1295 | + Transition dipole moment: 0 -> 37 6.741703e-03 1.214486e-03 -1.530652e-03 7.019147e-03 1.713570e-02 3.086915e-03 -3.890531e-03 1.784090e-02 2.553034e-05 | |
1296 | + Transition dipole moment: 0 -> 38 -1.335724e-03 5.245643e-03 3.600081e-03 6.500885e-03 -3.395072e-03 1.333310e-02 9.150494e-03 1.652361e-02 2.242390e-05 | |
1297 | + Transition dipole moment: 0 -> 39 -5.550595e-03 5.129405e-03 1.094374e-01 1.096981e-01 -1.410821e-02 1.303765e-02 2.781623e-01 2.788248e-01 6.472790e-03 | |
1298 | + Transition dipole moment: 0 -> 40 1.715960e-02 -9.191026e-02 2.764970e-03 9.353926e-02 4.361536e-02 -2.336126e-01 7.027854e-03 2.377531e-01 4.730821e-03 | |
1299 | + Transition dipole moment: 0 -> 41 -1.130944e-01 2.057090e-03 -4.787434e-04 1.131141e-01 -2.874573e-01 5.228603e-03 -1.216845e-03 2.875074e-01 7.270754e-03 | |
1300 | + Transition dipole moment: 0 -> 42 6.425212e-01 -1.428966e-02 -2.196573e-03 6.426838e-01 1.633126e+00 -3.632069e-02 -5.583133e-03 1.633540e+00 2.362281e-01 | |
1301 | + Transition dipole moment: 0 -> 43 4.552042e-01 7.389876e-03 4.594167e-03 4.552874e-01 1.157014e+00 1.878320e-02 1.167721e-02 1.157225e+00 1.598656e-01 | |
1302 | + Transition dipole moment: 0 -> 44 -1.890494e-02 2.680556e-03 1.152119e-01 1.167834e-01 -4.805158e-02 6.813295e-03 2.928396e-01 2.968340e-01 1.074833e-02 | |
1303 | + Transition dipole moment: 0 -> 45 -6.034601e-02 1.177182e-01 -5.393748e-03 1.323946e-01 -1.533843e-01 2.992100e-01 -1.370954e-02 3.365135e-01 1.387398e-02 | |
1304 | + Transition dipole moment: 0 -> 46 4.054016e-03 3.906134e-04 -9.642454e-04 4.185379e-03 1.030428e-02 9.928403e-04 -2.450868e-03 1.063817e-02 1.411898e-05 | |
1305 | + Transition dipole moment: 0 -> 47 -1.186260e-02 -2.678002e-04 1.783285e-04 1.186696e-02 -3.015172e-02 -6.806804e-04 4.532660e-04 3.016281e-02 1.140090e-04 | |
1306 | + Transition dipole moment: 0 -> 48 7.676622e-01 -3.526475e-03 2.424063e-03 7.676741e-01 1.951203e+00 -8.963408e-03 6.161356e-03 1.951233e+00 4.918290e-01 | |
1307 | + Transition dipole moment: 0 -> 49 7.170507e-03 6.049792e-03 2.363207e-03 9.674756e-03 1.822562e-02 1.537704e-02 6.006674e-03 2.459078e-02 7.889988e-05 | |
1308 | + | |
1309 | + | |
1310 | + Elapsed time(omp) for the CIS = 0.033421[s]. | |
1311 | 1311 | ********** DONE: MNDO-CIS ********** |
1312 | 1312 | |
1313 | 1313 |
@@ -1318,7 +1318,7 @@ geometry_end | | ||
1318 | 1318 | Electronic |
1319 | 1319 | (inc. core rep.): -1.225095e+01 -3.333681e+02 |
1320 | 1320 | Total: -1.225091e+01 -3.333668e+02 |
1321 | - Error: 2.198940e-07 5.983667e-06 | |
1321 | + Error: 2.198940e-07 5.983668e-06 | |
1322 | 1322 | |
1323 | 1323 | | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | |
1324 | 1324 | Atom coordinates: 0 C 5.065673e-05 3.777851e-02 -1.777569e-06 2.680639e-05 1.999153e-02 -9.406488e-07 |
@@ -1407,13 +1407,13 @@ geometry_end | | ||
1407 | 1407 | | [a.u.] | [Kcal/mol] | |
1408 | 1408 | Heats of formation: -2.739430e-02 -1.719018e+01 |
1409 | 1409 | |
1410 | - Elapsed time(omp) for the SCF = 0.062775[s]. | |
1410 | + Elapsed time(omp) for the SCF = 0.004729[s]. | |
1411 | 1411 | ********** DONE: MNDO-SCF ********** |
1412 | 1412 | |
1413 | 1413 | |
1414 | 1414 | ********** START: MNDO-CIS ********** |
1415 | 1415 | ----------- START: Calculation of the CIS matrix ----------- |
1416 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.097151[s]. | |
1416 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027016[s]. | |
1417 | 1417 | ----------- DONE: Calculation of the CIS matrix ----------- |
1418 | 1418 | |
1419 | 1419 | ====== START: Direct-CIS ===== |
@@ -1576,59 +1576,59 @@ geometry_end | | ||
1576 | 1576 | Electronic dipole moment: 48 4.906049e-02 -3.603479e-02 -5.066553e-03 6.108279e-02 1.246993e-01 -9.159132e-02 -1.287790e-02 1.552570e-01 |
1577 | 1577 | Electronic dipole moment: 49 -1.118928e-01 -2.879386e-02 -5.267233e-03 1.156583e-01 -2.844033e-01 -7.318670e-02 -1.338797e-02 2.939741e-01 |
1578 | 1578 | |
1579 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
1580 | - Transition dipole moment: 0 -> 1 -2.379397e-01 -2.251065e-01 -4.327979e-02 3.303958e-01 -6.047825e-01 -5.721638e-01 -1.100063e-01 8.397825e-01 | |
1581 | - Transition dipole moment: 0 -> 2 -4.792573e-02 -3.164590e-02 -5.018203e-02 7.626647e-02 -1.218151e-01 -8.043586e-02 -1.275500e-01 1.938501e-01 | |
1582 | - Transition dipole moment: 0 -> 3 2.703727e-01 2.688357e-01 7.474258e-01 8.390586e-01 6.872190e-01 6.833123e-01 1.899767e+00 2.132675e+00 | |
1583 | - Transition dipole moment: 0 -> 4 3.813571e-01 5.723360e-01 -5.656245e-01 8.904678e-01 9.693133e-01 1.454733e+00 -1.437674e+00 2.263344e+00 | |
1584 | - Transition dipole moment: 0 -> 5 4.919363e-01 4.336684e-01 8.665527e-02 6.614974e-01 1.250378e+00 1.102275e+00 2.202558e-01 1.681359e+00 | |
1585 | - Transition dipole moment: 0 -> 6 3.295167e-01 3.769977e-01 -2.534836e-01 5.612151e-01 8.375481e-01 9.582327e-01 -6.442912e-01 1.426467e+00 | |
1586 | - Transition dipole moment: 0 -> 7 7.065810e-02 -3.926028e-01 -7.143600e-01 8.181930e-01 1.795950e-01 -9.978971e-01 -1.815722e+00 2.079640e+00 | |
1587 | - Transition dipole moment: 0 -> 8 -1.642330e-01 2.465359e-02 -1.067622e+00 1.080462e+00 -4.174388e-01 6.266318e-02 -2.713625e+00 2.746260e+00 | |
1588 | - Transition dipole moment: 0 -> 9 1.405898e+00 -5.952652e-01 -9.606840e-02 1.529745e+00 3.573437e+00 -1.513013e+00 -2.441816e-01 3.888224e+00 | |
1589 | - Transition dipole moment: 0 -> 10 5.740259e-02 -6.685162e-03 -9.046582e-02 1.073490e-01 1.459029e-01 -1.699199e-02 -2.299412e-01 2.728541e-01 | |
1590 | - Transition dipole moment: 0 -> 11 -1.216003e-01 1.690182e-01 -5.952735e-01 6.306380e-01 -3.090771e-01 4.296016e-01 -1.513035e+00 1.602922e+00 | |
1591 | - Transition dipole moment: 0 -> 12 1.776387e-01 1.030082e+00 -3.239112e-03 1.045291e+00 4.515127e-01 2.618207e+00 -8.233004e-03 2.656866e+00 | |
1592 | - Transition dipole moment: 0 -> 13 -1.187025e-01 -7.494347e-01 3.491151e-02 7.595798e-01 -3.017117e-01 -1.904873e+00 8.873622e-02 1.930660e+00 | |
1593 | - Transition dipole moment: 0 -> 14 5.828535e-03 -2.208218e-02 7.262602e-04 2.284999e-02 1.481466e-02 -5.612731e-02 1.845970e-03 5.807888e-02 | |
1594 | - Transition dipole moment: 0 -> 15 -4.673116e-03 -2.014608e-02 1.910161e-02 2.815269e-02 -1.187788e-02 -5.120624e-02 4.855147e-02 7.155702e-02 | |
1595 | - Transition dipole moment: 0 -> 16 -3.113440e-03 2.582401e-02 3.162352e-03 2.620255e-02 -7.913576e-03 6.563810e-02 8.037898e-03 6.660024e-02 | |
1596 | - Transition dipole moment: 0 -> 17 5.708331e-03 -3.883192e-02 1.921189e-02 4.369897e-02 1.450913e-02 -9.870092e-02 4.883177e-02 1.110717e-01 | |
1597 | - Transition dipole moment: 0 -> 18 1.185278e-02 4.419729e-02 5.351939e-01 5.371465e-01 3.012677e-02 1.123383e-01 1.360327e+00 1.365290e+00 | |
1598 | - Transition dipole moment: 0 -> 19 1.819073e-01 3.818245e-01 -6.795164e-02 4.283663e-01 4.623624e-01 9.705013e-01 -1.727159e-01 1.088799e+00 | |
1599 | - Transition dipole moment: 0 -> 20 -4.311008e-01 3.574532e-01 3.922802e-02 5.613907e-01 -1.095749e+00 9.085556e-01 9.970770e-02 1.426913e+00 | |
1600 | - Transition dipole moment: 0 -> 21 1.146698e-02 -9.949932e-03 -3.852274e-03 1.566310e-02 2.914616e-02 -2.529021e-02 -9.791505e-03 3.981164e-02 | |
1601 | - Transition dipole moment: 0 -> 22 -7.575889e-03 4.037416e-03 5.487741e-03 1.018873e-02 -1.925599e-02 1.026209e-02 1.394845e-02 2.589716e-02 | |
1602 | - Transition dipole moment: 0 -> 23 -1.114946e-02 8.608762e-03 8.139171e-05 1.408644e-02 -2.833910e-02 2.188130e-02 2.068771e-04 3.580417e-02 | |
1603 | - Transition dipole moment: 0 -> 24 -5.004947e-03 -4.260682e-04 7.985970e-03 9.434338e-03 -1.272131e-02 -1.082958e-03 2.029831e-02 2.397970e-02 | |
1604 | - Transition dipole moment: 0 -> 25 -2.613846e-03 1.487175e-02 -1.730440e-02 2.296614e-02 -6.643736e-03 3.780022e-02 -4.398342e-02 5.837411e-02 | |
1605 | - Transition dipole moment: 0 -> 26 -1.127536e-03 -1.865173e-03 1.088599e-02 1.110203e-02 -2.865912e-03 -4.740798e-03 2.766944e-02 2.821855e-02 | |
1606 | - Transition dipole moment: 0 -> 27 5.965073e-03 7.940591e-03 -4.427535e-03 1.087374e-02 1.516171e-02 2.018297e-02 -1.125367e-02 2.763829e-02 | |
1607 | - Transition dipole moment: 0 -> 28 2.809672e-01 -2.424956e-01 -3.619274e-02 3.729030e-01 7.141477e-01 -6.163625e-01 -9.199279e-02 9.478250e-01 | |
1608 | - Transition dipole moment: 0 -> 29 1.956630e-02 -1.271252e-02 3.555691e-02 4.252930e-02 4.973257e-02 -3.231200e-02 9.037666e-02 1.080987e-01 | |
1609 | - Transition dipole moment: 0 -> 30 -1.395701e-03 1.679301e-02 -4.274290e-01 4.277611e-01 -3.547519e-03 4.268357e-02 -1.086416e+00 1.087260e+00 | |
1610 | - Transition dipole moment: 0 -> 31 -1.729437e-01 -2.444435e-01 -2.890147e-02 3.008279e-01 -4.395790e-01 -6.213135e-01 -7.346022e-02 7.646284e-01 | |
1611 | - Transition dipole moment: 0 -> 32 -5.043981e-03 3.105344e-02 8.286428e-02 8.863547e-02 -1.282052e-02 7.892998e-02 2.106200e-01 2.252889e-01 | |
1612 | - Transition dipole moment: 0 -> 33 -1.299258e-02 -4.573886e-02 2.470157e-01 2.515505e-01 -3.302384e-02 -1.162566e-01 6.278515e-01 6.393776e-01 | |
1613 | - Transition dipole moment: 0 -> 34 9.946985e-03 2.442636e-02 4.999983e-01 5.006934e-01 2.528272e-02 6.208562e-02 1.270869e+00 1.272636e+00 | |
1614 | - Transition dipole moment: 0 -> 35 3.168590e-02 5.963650e-01 -8.244434e-03 5.972631e-01 8.053754e-02 1.515809e+00 -2.095527e-02 1.518092e+00 | |
1615 | - Transition dipole moment: 0 -> 36 3.806933e-03 -1.518522e-03 -3.637472e-03 5.479950e-03 9.676260e-03 -3.859700e-03 -9.245534e-03 1.392865e-02 | |
1616 | - Transition dipole moment: 0 -> 37 6.729385e-03 1.215715e-03 -1.530164e-03 7.007423e-03 1.710439e-02 3.090041e-03 -3.889289e-03 1.781110e-02 | |
1617 | - Transition dipole moment: 0 -> 38 -1.333550e-03 5.248035e-03 3.599962e-03 6.502304e-03 -3.389546e-03 1.333918e-02 9.150193e-03 1.652721e-02 | |
1618 | - Transition dipole moment: 0 -> 39 -5.540945e-03 5.121564e-03 1.093910e-01 1.096509e-01 -1.408368e-02 1.301772e-02 2.780443e-01 2.787050e-01 | |
1619 | - Transition dipole moment: 0 -> 40 1.710294e-02 -9.187594e-02 2.759070e-03 9.349498e-02 4.347134e-02 -2.335254e-01 7.012859e-03 2.376406e-01 | |
1620 | - Transition dipole moment: 0 -> 41 -1.128584e-01 2.045521e-03 -4.813843e-04 1.128779e-01 -2.868574e-01 5.199197e-03 -1.223557e-03 2.869071e-01 | |
1621 | - Transition dipole moment: 0 -> 42 6.425186e-01 -1.427095e-02 -2.193906e-03 6.426808e-01 1.633120e+00 -3.627315e-02 -5.576355e-03 1.633532e+00 | |
1622 | - Transition dipole moment: 0 -> 43 4.551295e-01 7.398945e-03 4.596752e-03 4.552128e-01 1.156824e+00 1.880624e-02 1.168378e-02 1.157036e+00 | |
1623 | - Transition dipole moment: 0 -> 44 -1.889446e-02 2.670130e-03 1.152076e-01 1.167772e-01 -4.802495e-02 6.786794e-03 2.928285e-01 2.968181e-01 | |
1624 | - Transition dipole moment: 0 -> 45 -6.028830e-02 1.177124e-01 -5.385140e-03 1.323627e-01 -1.532376e-01 2.991950e-01 -1.368766e-02 3.364324e-01 | |
1625 | - Transition dipole moment: 0 -> 46 4.040967e-03 3.881576e-04 -9.691928e-04 4.173657e-03 1.027112e-02 9.865984e-04 -2.463443e-03 1.060838e-02 | |
1626 | - Transition dipole moment: 0 -> 47 -1.181314e-02 -2.703026e-04 1.788946e-04 1.181758e-02 -3.002600e-02 -6.870408e-04 4.547048e-04 3.003730e-02 | |
1627 | - Transition dipole moment: 0 -> 48 7.676519e-01 -3.525617e-03 2.425129e-03 7.676639e-01 1.951177e+00 -8.961227e-03 6.164065e-03 1.951207e+00 | |
1628 | - Transition dipole moment: 0 -> 49 7.133059e-03 6.041911e-03 2.359589e-03 9.641207e-03 1.813043e-02 1.535701e-02 5.997479e-03 2.450551e-02 | |
1629 | - | |
1630 | - | |
1631 | - Elapsed time(omp) for the CIS = 0.123303[s]. | |
1579 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
1580 | + Transition dipole moment: 0 -> 1 -2.379397e-01 -2.251065e-01 -4.327979e-02 3.303958e-01 -6.047825e-01 -5.721638e-01 -1.100063e-01 8.397825e-01 2.191022e-02 | |
1581 | + Transition dipole moment: 0 -> 2 -4.792573e-02 -3.164590e-02 -5.018203e-02 7.626647e-02 -1.218151e-01 -8.043586e-02 -1.275500e-01 1.938501e-01 1.289691e-03 | |
1582 | + Transition dipole moment: 0 -> 3 2.703727e-01 2.688357e-01 7.474258e-01 8.390586e-01 6.872190e-01 6.833123e-01 1.899767e+00 2.132675e+00 1.581290e-01 | |
1583 | + Transition dipole moment: 0 -> 4 3.813571e-01 5.723360e-01 -5.656245e-01 8.904678e-01 9.693133e-01 1.454733e+00 -1.437674e+00 2.263344e+00 1.793692e-01 | |
1584 | + Transition dipole moment: 0 -> 5 4.919363e-01 4.336684e-01 8.665527e-02 6.614974e-01 1.250378e+00 1.102275e+00 2.202558e-01 1.681359e+00 9.905433e-02 | |
1585 | + Transition dipole moment: 0 -> 6 3.295167e-01 3.769977e-01 -2.534836e-01 5.612151e-01 8.375481e-01 9.582327e-01 -6.442912e-01 1.426467e+00 7.164327e-02 | |
1586 | + Transition dipole moment: 0 -> 7 7.065810e-02 -3.926028e-01 -7.143600e-01 8.181930e-01 1.795950e-01 -9.978971e-01 -1.815722e+00 2.079640e+00 1.525652e-01 | |
1587 | + Transition dipole moment: 0 -> 8 -1.642330e-01 2.465359e-02 -1.067622e+00 1.080462e+00 -4.174388e-01 6.266318e-02 -2.713625e+00 2.746260e+00 2.663926e-01 | |
1588 | + Transition dipole moment: 0 -> 9 1.405898e+00 -5.952652e-01 -9.606840e-02 1.529745e+00 3.573437e+00 -1.513013e+00 -2.441816e-01 3.888224e+00 5.428338e-01 | |
1589 | + Transition dipole moment: 0 -> 10 5.740259e-02 -6.685162e-03 -9.046582e-02 1.073490e-01 1.459029e-01 -1.699199e-02 -2.299412e-01 2.728541e-01 2.700712e-03 | |
1590 | + Transition dipole moment: 0 -> 11 -1.216003e-01 1.690182e-01 -5.952735e-01 6.306380e-01 -3.090771e-01 4.296016e-01 -1.513035e+00 1.602922e+00 9.419991e-02 | |
1591 | + Transition dipole moment: 0 -> 12 1.776387e-01 1.030082e+00 -3.239112e-03 1.045291e+00 4.515127e-01 2.618207e+00 -8.233004e-03 2.656866e+00 2.612270e-01 | |
1592 | + Transition dipole moment: 0 -> 13 -1.187025e-01 -7.494347e-01 3.491151e-02 7.595798e-01 -3.017117e-01 -1.904873e+00 8.873622e-02 1.930660e+00 1.381100e-01 | |
1593 | + Transition dipole moment: 0 -> 14 5.828535e-03 -2.208218e-02 7.262602e-04 2.284999e-02 1.481466e-02 -5.612731e-02 1.845970e-03 5.807888e-02 1.300743e-04 | |
1594 | + Transition dipole moment: 0 -> 15 -4.673116e-03 -2.014608e-02 1.910161e-02 2.815269e-02 -1.187788e-02 -5.120624e-02 4.855147e-02 7.155702e-02 1.976132e-04 | |
1595 | + Transition dipole moment: 0 -> 16 -3.113440e-03 2.582401e-02 3.162352e-03 2.620255e-02 -7.913576e-03 6.563810e-02 8.037898e-03 6.660024e-02 1.800436e-04 | |
1596 | + Transition dipole moment: 0 -> 17 5.708331e-03 -3.883192e-02 1.921189e-02 4.369897e-02 1.450913e-02 -9.870092e-02 4.883177e-02 1.110717e-01 5.024618e-04 | |
1597 | + Transition dipole moment: 0 -> 18 1.185278e-02 4.419729e-02 5.351939e-01 5.371465e-01 3.012677e-02 1.123383e-01 1.360327e+00 1.365290e+00 7.731714e-02 | |
1598 | + Transition dipole moment: 0 -> 19 1.819073e-01 3.818245e-01 -6.795164e-02 4.283663e-01 4.623624e-01 9.705013e-01 -1.727159e-01 1.088799e+00 4.976753e-02 | |
1599 | + Transition dipole moment: 0 -> 20 -4.311008e-01 3.574532e-01 3.922802e-02 5.613907e-01 -1.095749e+00 9.085556e-01 9.970770e-02 1.426913e+00 8.674762e-02 | |
1600 | + Transition dipole moment: 0 -> 21 1.146698e-02 -9.949932e-03 -3.852274e-03 1.566310e-02 2.914616e-02 -2.529021e-02 -9.791505e-03 3.981164e-02 7.085944e-05 | |
1601 | + Transition dipole moment: 0 -> 22 -7.575889e-03 4.037416e-03 5.487741e-03 1.018873e-02 -1.925599e-02 1.026209e-02 1.394845e-02 2.589716e-02 3.107257e-05 | |
1602 | + Transition dipole moment: 0 -> 23 -1.114946e-02 8.608762e-03 8.139171e-05 1.408644e-02 -2.833910e-02 2.188130e-02 2.068771e-04 3.580417e-02 6.000910e-05 | |
1603 | + Transition dipole moment: 0 -> 24 -5.004947e-03 -4.260682e-04 7.985970e-03 9.434338e-03 -1.272131e-02 -1.082958e-03 2.029831e-02 2.397970e-02 2.725415e-05 | |
1604 | + Transition dipole moment: 0 -> 25 -2.613846e-03 1.487175e-02 -1.730440e-02 2.296614e-02 -6.643736e-03 3.780022e-02 -4.398342e-02 5.837411e-02 1.626316e-04 | |
1605 | + Transition dipole moment: 0 -> 26 -1.127536e-03 -1.865173e-03 1.088599e-02 1.110203e-02 -2.865912e-03 -4.740798e-03 2.766944e-02 2.821855e-02 3.821596e-05 | |
1606 | + Transition dipole moment: 0 -> 27 5.965073e-03 7.940591e-03 -4.427535e-03 1.087374e-02 1.516171e-02 2.018297e-02 -1.125367e-02 2.763829e-02 3.720698e-05 | |
1607 | + Transition dipole moment: 0 -> 28 2.809672e-01 -2.424956e-01 -3.619274e-02 3.729030e-01 7.141477e-01 -6.163625e-01 -9.199279e-02 9.478250e-01 4.465663e-02 | |
1608 | + Transition dipole moment: 0 -> 29 1.956630e-02 -1.271252e-02 3.555691e-02 4.252930e-02 4.973257e-02 -3.231200e-02 9.037666e-02 1.080987e-01 5.850221e-04 | |
1609 | + Transition dipole moment: 0 -> 30 -1.395701e-03 1.679301e-02 -4.274290e-01 4.277611e-01 -3.547519e-03 4.268357e-02 -1.086416e+00 1.087260e+00 5.986546e-02 | |
1610 | + Transition dipole moment: 0 -> 31 -1.729437e-01 -2.444435e-01 -2.890147e-02 3.008279e-01 -4.395790e-01 -6.213135e-01 -7.346022e-02 7.646284e-01 2.982116e-02 | |
1611 | + Transition dipole moment: 0 -> 32 -5.043981e-03 3.105344e-02 8.286428e-02 8.863547e-02 -1.282052e-02 7.892998e-02 2.106200e-01 2.252889e-01 2.763860e-03 | |
1612 | + Transition dipole moment: 0 -> 33 -1.299258e-02 -4.573886e-02 2.470157e-01 2.515505e-01 -3.302384e-02 -1.162566e-01 6.278515e-01 6.393776e-01 2.254141e-02 | |
1613 | + Transition dipole moment: 0 -> 34 9.946985e-03 2.442636e-02 4.999983e-01 5.006934e-01 2.528272e-02 6.208562e-02 1.270869e+00 1.272636e+00 8.953961e-02 | |
1614 | + Transition dipole moment: 0 -> 35 3.168590e-02 5.963650e-01 -8.244434e-03 5.972631e-01 8.053754e-02 1.515809e+00 -2.095527e-02 1.518092e+00 1.288320e-01 | |
1615 | + Transition dipole moment: 0 -> 36 3.806933e-03 -1.518522e-03 -3.637472e-03 5.479950e-03 9.676260e-03 -3.859700e-03 -9.245534e-03 1.392865e-02 1.548820e-05 | |
1616 | + Transition dipole moment: 0 -> 37 6.729385e-03 1.215715e-03 -1.530164e-03 7.007423e-03 1.710439e-02 3.090041e-03 -3.889289e-03 1.781110e-02 2.544275e-05 | |
1617 | + Transition dipole moment: 0 -> 38 -1.333550e-03 5.248035e-03 3.599962e-03 6.502304e-03 -3.389546e-03 1.333918e-02 9.150193e-03 1.652721e-02 2.243251e-05 | |
1618 | + Transition dipole moment: 0 -> 39 -5.540945e-03 5.121564e-03 1.093910e-01 1.096509e-01 -1.408368e-02 1.301772e-02 2.780443e-01 2.787050e-01 6.466751e-03 | |
1619 | + Transition dipole moment: 0 -> 40 1.710294e-02 -9.187594e-02 2.759070e-03 9.349498e-02 4.347134e-02 -2.335254e-01 7.012859e-03 2.376406e-01 4.725974e-03 | |
1620 | + Transition dipole moment: 0 -> 41 -1.128584e-01 2.045521e-03 -4.813843e-04 1.128779e-01 -2.868574e-01 5.199197e-03 -1.223557e-03 2.869071e-01 7.239819e-03 | |
1621 | + Transition dipole moment: 0 -> 42 6.425186e-01 -1.427095e-02 -2.193906e-03 6.426808e-01 1.633120e+00 -3.627315e-02 -5.576355e-03 1.633532e+00 2.362060e-01 | |
1622 | + Transition dipole moment: 0 -> 43 4.551295e-01 7.398945e-03 4.596752e-03 4.552128e-01 1.156824e+00 1.880624e-02 1.168378e-02 1.157036e+00 1.598071e-01 | |
1623 | + Transition dipole moment: 0 -> 44 -1.889446e-02 2.670130e-03 1.152076e-01 1.167772e-01 -4.802495e-02 6.786794e-03 2.928285e-01 2.968181e-01 1.074655e-02 | |
1624 | + Transition dipole moment: 0 -> 45 -6.028830e-02 1.177124e-01 -5.385140e-03 1.323627e-01 -1.532376e-01 2.991950e-01 -1.368766e-02 3.364324e-01 1.386642e-02 | |
1625 | + Transition dipole moment: 0 -> 46 4.040967e-03 3.881576e-04 -9.691928e-04 4.173657e-03 1.027112e-02 9.865984e-04 -2.463443e-03 1.060838e-02 1.403929e-05 | |
1626 | + Transition dipole moment: 0 -> 47 -1.181314e-02 -2.703026e-04 1.788946e-04 1.181758e-02 -3.002600e-02 -6.870408e-04 4.547048e-04 3.003730e-02 1.130559e-04 | |
1627 | + Transition dipole moment: 0 -> 48 7.676519e-01 -3.525617e-03 2.425129e-03 7.676639e-01 1.951177e+00 -8.961227e-03 6.164065e-03 1.951207e+00 4.917848e-01 | |
1628 | + Transition dipole moment: 0 -> 49 7.133059e-03 6.041911e-03 2.359589e-03 9.641207e-03 1.813043e-02 1.535701e-02 5.997479e-03 2.450551e-02 7.834888e-05 | |
1629 | + | |
1630 | + | |
1631 | + Elapsed time(omp) for the CIS = 0.034090[s]. | |
1632 | 1632 | ********** DONE: MNDO-CIS ********** |
1633 | 1633 | |
1634 | 1634 |
@@ -1728,13 +1728,13 @@ geometry_end | | ||
1728 | 1728 | | [a.u.] | [Kcal/mol] | |
1729 | 1729 | Heats of formation: -2.740883e-02 -1.719930e+01 |
1730 | 1730 | |
1731 | - Elapsed time(omp) for the SCF = 0.046751[s]. | |
1731 | + Elapsed time(omp) for the SCF = 0.004709[s]. | |
1732 | 1732 | ********** DONE: MNDO-SCF ********** |
1733 | 1733 | |
1734 | 1734 | |
1735 | 1735 | ********** START: MNDO-CIS ********** |
1736 | 1736 | ----------- START: Calculation of the CIS matrix ----------- |
1737 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.078463[s]. | |
1737 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027068[s]. | |
1738 | 1738 | ----------- DONE: Calculation of the CIS matrix ----------- |
1739 | 1739 | |
1740 | 1740 | ====== START: Direct-CIS ===== |
@@ -1897,59 +1897,59 @@ geometry_end | | ||
1897 | 1897 | Electronic dipole moment: 48 4.892467e-02 -3.595762e-02 -5.032470e-03 6.092536e-02 1.243541e-01 -9.139518e-02 -1.279127e-02 1.548569e-01 |
1898 | 1898 | Electronic dipole moment: 49 -1.114380e-01 -2.878045e-02 -5.240149e-03 1.152138e-01 -2.832473e-01 -7.315262e-02 -1.331913e-02 2.928442e-01 |
1899 | 1899 | |
1900 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
1901 | - Transition dipole moment: 0 -> 1 -2.390051e-01 -2.247895e-01 -4.319847e-02 3.309378e-01 -6.074905e-01 -5.713580e-01 -1.097996e-01 8.411603e-01 | |
1902 | - Transition dipole moment: 0 -> 2 -4.746319e-02 -3.157918e-02 -4.895199e-02 7.514184e-02 -1.206394e-01 -8.026629e-02 -1.244236e-01 1.909915e-01 | |
1903 | - Transition dipole moment: 0 -> 3 2.681048e-01 2.687739e-01 7.491668e-01 8.398634e-01 6.814547e-01 6.831552e-01 1.904192e+00 2.134720e+00 | |
1904 | - Transition dipole moment: 0 -> 4 3.719799e-01 5.688046e-01 -5.664621e-01 8.847525e-01 9.454788e-01 1.445757e+00 -1.439803e+00 2.248817e+00 | |
1905 | - Transition dipole moment: 0 -> 5 4.934241e-01 4.447085e-01 7.969049e-02 6.690169e-01 1.254159e+00 1.130337e+00 2.025531e-01 1.700472e+00 | |
1906 | - Transition dipole moment: 0 -> 6 3.260185e-01 3.794562e-01 -2.545022e-01 5.612900e-01 8.286567e-01 9.644818e-01 -6.468802e-01 1.426657e+00 | |
1907 | - Transition dipole moment: 0 -> 7 7.260175e-02 -3.892782e-01 -7.333183e-01 8.334052e-01 1.845353e-01 -9.894467e-01 -1.863909e+00 2.118305e+00 | |
1908 | - Transition dipole moment: 0 -> 8 -1.677634e-01 2.819740e-02 -1.052957e+00 1.066611e+00 -4.264121e-01 7.167066e-02 -2.676351e+00 2.711055e+00 | |
1909 | - Transition dipole moment: 0 -> 9 1.408332e+00 -5.931353e-01 -9.576162e-02 1.531136e+00 3.579623e+00 -1.507600e+00 -2.434018e-01 3.891761e+00 | |
1910 | - Transition dipole moment: 0 -> 10 5.782700e-02 -7.495032e-03 -9.031555e-02 1.075037e-01 1.469816e-01 -1.905047e-02 -2.295593e-01 2.732471e-01 | |
1911 | - Transition dipole moment: 0 -> 11 -1.216808e-01 1.697229e-01 -5.968088e-01 6.322917e-01 -3.092818e-01 4.313927e-01 -1.516937e+00 1.607126e+00 | |
1912 | - Transition dipole moment: 0 -> 12 1.764712e-01 1.016696e+00 -2.137995e-03 1.031900e+00 4.485452e-01 2.584185e+00 -5.434242e-03 2.622829e+00 | |
1913 | - Transition dipole moment: 0 -> 13 -1.222904e-01 -7.667089e-01 3.485863e-02 7.771825e-01 -3.108313e-01 -1.948780e+00 8.860181e-02 1.975401e+00 | |
1914 | - Transition dipole moment: 0 -> 14 5.814648e-03 -2.214825e-02 7.255896e-04 2.291030e-02 1.477936e-02 -5.629526e-02 1.844265e-03 5.823218e-02 | |
1915 | - Transition dipole moment: 0 -> 15 -4.650216e-03 -2.004766e-02 1.913576e-02 2.810179e-02 -1.181967e-02 -5.095608e-02 4.863825e-02 7.142763e-02 | |
1916 | - Transition dipole moment: 0 -> 16 -3.096296e-03 2.574984e-02 3.183575e-03 2.612999e-02 -7.870002e-03 6.544957e-02 8.091843e-03 6.641582e-02 | |
1917 | - Transition dipole moment: 0 -> 17 5.703295e-03 -3.872248e-02 1.917791e-02 4.358613e-02 1.449633e-02 -9.842275e-02 4.874539e-02 1.107849e-01 | |
1918 | - Transition dipole moment: 0 -> 18 1.167185e-02 4.413033e-02 5.349975e-01 5.369414e-01 2.966688e-02 1.121681e-01 1.359828e+00 1.364769e+00 | |
1919 | - Transition dipole moment: 0 -> 19 1.810695e-01 3.823019e-01 -6.765116e-02 4.283895e-01 4.602329e-01 9.717147e-01 -1.719521e-01 1.088858e+00 | |
1920 | - Transition dipole moment: 0 -> 20 -4.316241e-01 3.563987e-01 3.925278e-02 5.611240e-01 -1.097079e+00 9.058753e-01 9.977063e-02 1.426235e+00 | |
1921 | - Transition dipole moment: 0 -> 21 1.142331e-02 -9.904764e-03 -3.846354e-03 1.560099e-02 2.903516e-02 -2.517540e-02 -9.776458e-03 3.965376e-02 | |
1922 | - Transition dipole moment: 0 -> 22 -7.568680e-03 4.029531e-03 5.444870e-03 1.015720e-02 -1.923767e-02 1.024205e-02 1.383948e-02 2.581703e-02 | |
1923 | - Transition dipole moment: 0 -> 23 -1.113935e-02 8.581641e-03 7.365853e-05 1.406183e-02 -2.831341e-02 2.181236e-02 1.872213e-04 3.574162e-02 | |
1924 | - Transition dipole moment: 0 -> 24 -5.001509e-03 -4.478323e-04 7.966281e-03 9.416861e-03 -1.271257e-02 -1.138276e-03 2.024827e-02 2.393528e-02 | |
1925 | - Transition dipole moment: 0 -> 25 -2.604217e-03 1.486100e-02 -1.728828e-02 2.294594e-02 -6.619260e-03 3.777291e-02 -4.394244e-02 5.832277e-02 | |
1926 | - Transition dipole moment: 0 -> 26 -1.127748e-03 -1.879078e-03 1.084605e-02 1.106524e-02 -2.866450e-03 -4.776142e-03 2.756791e-02 2.812504e-02 | |
1927 | - Transition dipole moment: 0 -> 27 5.960818e-03 7.900852e-03 -4.418088e-03 1.083856e-02 1.515089e-02 2.008197e-02 -1.122966e-02 2.754887e-02 | |
1928 | - Transition dipole moment: 0 -> 28 2.810443e-01 -2.424774e-01 -3.613136e-02 3.729432e-01 7.143434e-01 -6.163162e-01 -9.183678e-02 9.479273e-01 | |
1929 | - Transition dipole moment: 0 -> 29 1.960257e-02 -1.272209e-02 3.542900e-02 4.244204e-02 4.982478e-02 -3.233632e-02 9.005156e-02 1.078769e-01 | |
1930 | - Transition dipole moment: 0 -> 30 -1.387793e-03 1.675702e-02 -4.274575e-01 4.277880e-01 -3.527418e-03 4.259211e-02 -1.086489e+00 1.087329e+00 | |
1931 | - Transition dipole moment: 0 -> 31 -1.729225e-01 -2.446931e-01 -2.885050e-02 3.010137e-01 -4.395252e-01 -6.219480e-01 -7.333066e-02 7.651007e-01 | |
1932 | - Transition dipole moment: 0 -> 32 -5.041897e-03 3.103880e-02 8.273204e-02 8.850660e-02 -1.281523e-02 7.889277e-02 2.102839e-01 2.249614e-01 | |
1933 | - Transition dipole moment: 0 -> 33 -1.301029e-02 -4.570681e-02 2.452645e-01 2.498261e-01 -3.306886e-02 -1.161751e-01 6.234004e-01 6.349947e-01 | |
1934 | - Transition dipole moment: 0 -> 34 9.883418e-03 2.413037e-02 5.009475e-01 5.016257e-01 2.512115e-02 6.133330e-02 1.273282e+00 1.275006e+00 | |
1935 | - Transition dipole moment: 0 -> 35 3.165427e-02 5.963775e-01 -8.167033e-03 5.972728e-01 8.045713e-02 1.515841e+00 -2.075853e-02 1.518116e+00 | |
1936 | - Transition dipole moment: 0 -> 36 3.798296e-03 -1.516847e-03 -3.623799e-03 5.464411e-03 9.654307e-03 -3.855440e-03 -9.210780e-03 1.388915e-02 | |
1937 | - Transition dipole moment: 0 -> 37 6.713353e-03 1.217233e-03 -1.529499e-03 6.992148e-03 1.706365e-02 3.093899e-03 -3.887599e-03 1.777227e-02 | |
1938 | - Transition dipole moment: 0 -> 38 -1.330931e-03 5.251311e-03 3.599923e-03 6.504391e-03 -3.382891e-03 1.334750e-02 9.150095e-03 1.653252e-02 | |
1939 | - Transition dipole moment: 0 -> 39 -5.528525e-03 5.111438e-03 1.093304e-01 1.095894e-01 -1.405211e-02 1.299198e-02 2.778902e-01 2.785484e-01 | |
1940 | - Transition dipole moment: 0 -> 40 1.703026e-02 -9.183069e-02 2.751407e-03 9.343702e-02 4.328661e-02 -2.334104e-01 6.993380e-03 2.374933e-01 | |
1941 | - Transition dipole moment: 0 -> 41 -1.125588e-01 2.031204e-03 -4.846409e-04 1.125782e-01 -2.860960e-01 5.162806e-03 -1.231835e-03 2.861452e-01 | |
1942 | - Transition dipole moment: 0 -> 42 6.425182e-01 -1.424760e-02 -2.190515e-03 6.426799e-01 1.633119e+00 -3.621378e-02 -5.567734e-03 1.633530e+00 | |
1943 | - Transition dipole moment: 0 -> 43 4.550344e-01 7.410422e-03 4.600030e-03 4.551180e-01 1.156582e+00 1.883542e-02 1.169211e-02 1.156795e+00 | |
1944 | - Transition dipole moment: 0 -> 44 -1.888102e-02 2.656737e-03 1.152023e-01 1.167695e-01 -4.799076e-02 6.752754e-03 2.928151e-01 2.967986e-01 | |
1945 | - Transition dipole moment: 0 -> 45 -6.021443e-02 1.177052e-01 -5.374079e-03 1.323222e-01 -1.530499e-01 2.991768e-01 -1.365955e-02 3.363296e-01 | |
1946 | - Transition dipole moment: 0 -> 46 4.024122e-03 3.850304e-04 -9.755381e-04 4.158543e-03 1.022830e-02 9.786499e-04 -2.479571e-03 1.056996e-02 | |
1947 | - Transition dipole moment: 0 -> 47 -1.174949e-02 -2.734153e-04 1.795971e-04 1.175404e-02 -2.986423e-02 -6.949524e-04 4.564903e-04 2.987580e-02 | |
1948 | - Transition dipole moment: 0 -> 48 7.676390e-01 -3.524963e-03 2.426462e-03 7.676509e-01 1.951144e+00 -8.959564e-03 6.167453e-03 1.951174e+00 | |
1949 | - Transition dipole moment: 0 -> 49 7.085180e-03 6.031855e-03 2.354952e-03 9.598378e-03 1.800874e-02 1.533145e-02 5.985692e-03 2.439665e-02 | |
1950 | - | |
1951 | - | |
1952 | - Elapsed time(omp) for the CIS = 0.103288[s]. | |
1900 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
1901 | + Transition dipole moment: 0 -> 1 -2.390051e-01 -2.247895e-01 -4.319847e-02 3.309378e-01 -6.074905e-01 -5.713580e-01 -1.097996e-01 8.411603e-01 2.197989e-02 | |
1902 | + Transition dipole moment: 0 -> 2 -4.746319e-02 -3.157918e-02 -4.895199e-02 7.514184e-02 -1.206394e-01 -8.026629e-02 -1.244236e-01 1.909915e-01 1.251859e-03 | |
1903 | + Transition dipole moment: 0 -> 3 2.681048e-01 2.687739e-01 7.491668e-01 8.398634e-01 6.814547e-01 6.831552e-01 1.904192e+00 2.134720e+00 1.584220e-01 | |
1904 | + Transition dipole moment: 0 -> 4 3.719799e-01 5.688046e-01 -5.664621e-01 8.847525e-01 9.454788e-01 1.445757e+00 -1.439803e+00 2.248817e+00 1.770586e-01 | |
1905 | + Transition dipole moment: 0 -> 5 4.934241e-01 4.447085e-01 7.969049e-02 6.690169e-01 1.254159e+00 1.130337e+00 2.025531e-01 1.700472e+00 1.013118e-01 | |
1906 | + Transition dipole moment: 0 -> 6 3.260185e-01 3.794562e-01 -2.545022e-01 5.612900e-01 8.286567e-01 9.644818e-01 -6.468802e-01 1.426657e+00 7.165730e-02 | |
1907 | + Transition dipole moment: 0 -> 7 7.260175e-02 -3.892782e-01 -7.333183e-01 8.334052e-01 1.845353e-01 -9.894467e-01 -1.863909e+00 2.118305e+00 1.582796e-01 | |
1908 | + Transition dipole moment: 0 -> 8 -1.677634e-01 2.819740e-02 -1.052957e+00 1.066611e+00 -4.264121e-01 7.167066e-02 -2.676351e+00 2.711055e+00 2.595797e-01 | |
1909 | + Transition dipole moment: 0 -> 9 1.408332e+00 -5.931353e-01 -9.576162e-02 1.531136e+00 3.579623e+00 -1.507600e+00 -2.434018e-01 3.891761e+00 5.438281e-01 | |
1910 | + Transition dipole moment: 0 -> 10 5.782700e-02 -7.495032e-03 -9.031555e-02 1.075037e-01 1.469816e-01 -1.905047e-02 -2.295593e-01 2.732471e-01 2.708184e-03 | |
1911 | + Transition dipole moment: 0 -> 11 -1.216808e-01 1.697229e-01 -5.968088e-01 6.322917e-01 -3.092818e-01 4.313927e-01 -1.516937e+00 1.607126e+00 9.469008e-02 | |
1912 | + Transition dipole moment: 0 -> 12 1.764712e-01 1.016696e+00 -2.137995e-03 1.031900e+00 4.485452e-01 2.584185e+00 -5.434242e-03 2.622829e+00 2.545554e-01 | |
1913 | + Transition dipole moment: 0 -> 13 -1.222904e-01 -7.667089e-01 3.485863e-02 7.771825e-01 -3.108313e-01 -1.948780e+00 8.860181e-02 1.975401e+00 1.445710e-01 | |
1914 | + Transition dipole moment: 0 -> 14 5.814648e-03 -2.214825e-02 7.255896e-04 2.291030e-02 1.477936e-02 -5.629526e-02 1.844265e-03 5.823218e-02 1.307600e-04 | |
1915 | + Transition dipole moment: 0 -> 15 -4.650216e-03 -2.004766e-02 1.913576e-02 2.810179e-02 -1.181967e-02 -5.095608e-02 4.863825e-02 7.142763e-02 1.968969e-04 | |
1916 | + Transition dipole moment: 0 -> 16 -3.096296e-03 2.574984e-02 3.183575e-03 2.612999e-02 -7.870002e-03 6.544957e-02 8.091843e-03 6.641582e-02 1.790267e-04 | |
1917 | + Transition dipole moment: 0 -> 17 5.703295e-03 -3.872248e-02 1.917791e-02 4.358613e-02 1.449633e-02 -9.842275e-02 4.874539e-02 1.107849e-01 4.998176e-04 | |
1918 | + Transition dipole moment: 0 -> 18 1.167185e-02 4.413033e-02 5.349975e-01 5.369414e-01 2.966688e-02 1.121681e-01 1.359828e+00 1.364769e+00 7.724940e-02 | |
1919 | + Transition dipole moment: 0 -> 19 1.810695e-01 3.823019e-01 -6.765116e-02 4.283895e-01 4.602329e-01 9.717147e-01 -1.719521e-01 1.088858e+00 4.976853e-02 | |
1920 | + Transition dipole moment: 0 -> 20 -4.316241e-01 3.563987e-01 3.925278e-02 5.611240e-01 -1.097079e+00 9.058753e-01 9.977063e-02 1.426235e+00 8.665953e-02 | |
1921 | + Transition dipole moment: 0 -> 21 1.142331e-02 -9.904764e-03 -3.846354e-03 1.560099e-02 2.903516e-02 -2.517540e-02 -9.776458e-03 3.965376e-02 7.029553e-05 | |
1922 | + Transition dipole moment: 0 -> 22 -7.568680e-03 4.029531e-03 5.444870e-03 1.015720e-02 -1.923767e-02 1.024205e-02 1.383948e-02 2.581703e-02 3.087938e-05 | |
1923 | + Transition dipole moment: 0 -> 23 -1.113935e-02 8.581641e-03 7.365853e-05 1.406183e-02 -2.831341e-02 2.181236e-02 1.872213e-04 3.574162e-02 5.979617e-05 | |
1924 | + Transition dipole moment: 0 -> 24 -5.001509e-03 -4.478323e-04 7.966281e-03 9.416861e-03 -1.271257e-02 -1.138276e-03 2.024827e-02 2.393528e-02 2.715063e-05 | |
1925 | + Transition dipole moment: 0 -> 25 -2.604217e-03 1.486100e-02 -1.728828e-02 2.294594e-02 -6.619260e-03 3.777291e-02 -4.394244e-02 5.832277e-02 1.623258e-04 | |
1926 | + Transition dipole moment: 0 -> 26 -1.127748e-03 -1.879078e-03 1.084605e-02 1.106524e-02 -2.866450e-03 -4.776142e-03 2.756791e-02 2.812504e-02 3.795844e-05 | |
1927 | + Transition dipole moment: 0 -> 27 5.960818e-03 7.900852e-03 -4.418088e-03 1.083856e-02 1.515089e-02 2.008197e-02 -1.122966e-02 2.754887e-02 3.696162e-05 | |
1928 | + Transition dipole moment: 0 -> 28 2.810443e-01 -2.424774e-01 -3.613136e-02 3.729432e-01 7.143434e-01 -6.163162e-01 -9.183678e-02 9.479273e-01 4.466266e-02 | |
1929 | + Transition dipole moment: 0 -> 29 1.960257e-02 -1.272209e-02 3.542900e-02 4.244204e-02 4.982478e-02 -3.233632e-02 9.005156e-02 1.078769e-01 5.825642e-04 | |
1930 | + Transition dipole moment: 0 -> 30 -1.387793e-03 1.675702e-02 -4.274575e-01 4.277880e-01 -3.527418e-03 4.259211e-02 -1.086489e+00 1.087329e+00 5.986699e-02 | |
1931 | + Transition dipole moment: 0 -> 31 -1.729225e-01 -2.446931e-01 -2.885050e-02 3.010137e-01 -4.395252e-01 -6.219480e-01 -7.333066e-02 7.651007e-01 2.985461e-02 | |
1932 | + Transition dipole moment: 0 -> 32 -5.041897e-03 3.103880e-02 8.273204e-02 8.850660e-02 -1.281523e-02 7.889277e-02 2.102839e-01 2.249614e-01 2.755511e-03 | |
1933 | + Transition dipole moment: 0 -> 33 -1.301029e-02 -4.570681e-02 2.452645e-01 2.498261e-01 -3.306886e-02 -1.161751e-01 6.234004e-01 6.349947e-01 2.223056e-02 | |
1934 | + Transition dipole moment: 0 -> 34 9.883418e-03 2.413037e-02 5.009475e-01 5.016257e-01 2.512115e-02 6.133330e-02 1.273282e+00 1.275006e+00 8.986296e-02 | |
1935 | + Transition dipole moment: 0 -> 35 3.165427e-02 5.963775e-01 -8.167033e-03 5.972728e-01 8.045713e-02 1.515841e+00 -2.075853e-02 1.518116e+00 1.288197e-01 | |
1936 | + Transition dipole moment: 0 -> 36 3.798296e-03 -1.516847e-03 -3.623799e-03 5.464411e-03 9.654307e-03 -3.855440e-03 -9.210780e-03 1.388915e-02 1.539876e-05 | |
1937 | + Transition dipole moment: 0 -> 37 6.713353e-03 1.217233e-03 -1.529499e-03 6.992148e-03 1.706365e-02 3.093899e-03 -3.887599e-03 1.777227e-02 2.532892e-05 | |
1938 | + Transition dipole moment: 0 -> 38 -1.330931e-03 5.251311e-03 3.599923e-03 6.504391e-03 -3.382891e-03 1.334750e-02 9.150095e-03 1.653252e-02 2.244541e-05 | |
1939 | + Transition dipole moment: 0 -> 39 -5.528525e-03 5.111438e-03 1.093304e-01 1.095894e-01 -1.405211e-02 1.299198e-02 2.778902e-01 2.785484e-01 6.458878e-03 | |
1940 | + Transition dipole moment: 0 -> 40 1.703026e-02 -9.183069e-02 2.751407e-03 9.343702e-02 4.328661e-02 -2.334104e-01 6.993380e-03 2.374933e-01 4.719642e-03 | |
1941 | + Transition dipole moment: 0 -> 41 -1.125588e-01 2.031204e-03 -4.846409e-04 1.125782e-01 -2.860960e-01 5.162806e-03 -1.231835e-03 2.861452e-01 7.200644e-03 | |
1942 | + Transition dipole moment: 0 -> 42 6.425182e-01 -1.424760e-02 -2.190515e-03 6.426799e-01 1.633119e+00 -3.621378e-02 -5.567734e-03 1.633530e+00 2.361798e-01 | |
1943 | + Transition dipole moment: 0 -> 43 4.550344e-01 7.410422e-03 4.600030e-03 4.551180e-01 1.156582e+00 1.883542e-02 1.169211e-02 1.156795e+00 1.597327e-01 | |
1944 | + Transition dipole moment: 0 -> 44 -1.888102e-02 2.656737e-03 1.152023e-01 1.167695e-01 -4.799076e-02 6.752754e-03 2.928151e-01 2.967986e-01 1.074434e-02 | |
1945 | + Transition dipole moment: 0 -> 45 -6.021443e-02 1.177052e-01 -5.374079e-03 1.323222e-01 -1.530499e-01 2.991768e-01 -1.365955e-02 3.363296e-01 1.385682e-02 | |
1946 | + Transition dipole moment: 0 -> 46 4.024122e-03 3.850304e-04 -9.755381e-04 4.158543e-03 1.022830e-02 9.786499e-04 -2.479571e-03 1.056996e-02 1.393686e-05 | |
1947 | + Transition dipole moment: 0 -> 47 -1.174949e-02 -2.734153e-04 1.795971e-04 1.175404e-02 -2.986423e-02 -6.949524e-04 4.564903e-04 2.987580e-02 1.118353e-04 | |
1948 | + Transition dipole moment: 0 -> 48 7.676390e-01 -3.524963e-03 2.426462e-03 7.676509e-01 1.951144e+00 -8.959564e-03 6.167453e-03 1.951174e+00 4.917283e-01 | |
1949 | + Transition dipole moment: 0 -> 49 7.085180e-03 6.031855e-03 2.354952e-03 9.598378e-03 1.800874e-02 1.533145e-02 5.985692e-03 2.439665e-02 7.764828e-05 | |
1950 | + | |
1951 | + | |
1952 | + Elapsed time(omp) for the CIS = 0.033511[s]. | |
1953 | 1953 | ********** DONE: MNDO-CIS ********** |
1954 | 1954 | |
1955 | 1955 |
@@ -1960,7 +1960,7 @@ geometry_end | | ||
1960 | 1960 | Electronic |
1961 | 1961 | (inc. core rep.): -1.225103e+01 -3.333703e+02 |
1962 | 1962 | Total: -1.225091e+01 -3.333668e+02 |
1963 | - Error: 2.892434e-07 7.870777e-06 | |
1963 | + Error: 2.892434e-07 7.870778e-06 | |
1964 | 1964 | |
1965 | 1965 | | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | |
1966 | 1966 | Atom coordinates: 0 C 1.406618e-04 3.775010e-02 -4.934772e-06 7.443501e-05 1.997649e-02 -2.611369e-06 |
@@ -1992,14 +1992,14 @@ geometry_end | | ||
1992 | 1992 | ========== DONE: MD step 5 |
1993 | 1993 | ********** DONE: Molecular dynamics ********** |
1994 | 1994 | Summary for memory usage: |
1995 | - Max Heap: 0.341064[MB]. | |
1995 | + Max Heap: 0.398536[MB]. | |
1996 | 1996 | Current Heap(Leaked): 0.000000[MB]. |
1997 | 1997 | |
1998 | 1998 | |
1999 | 1999 | >>>>> The MolDS finished normally! <<<<< |
2000 | - >>>>> CPU time: 7.97[s]. <<<<< | |
2001 | - >>>>> Elapsed time: 8[s]. <<<<< | |
2002 | - >>>>> Elapsed time(OMP): 8.04014[s]. <<<<< | |
2000 | + >>>>> CPU time: 0.830969[s]. <<<<< | |
2001 | + >>>>> Elapsed time: 1[s]. <<<<< | |
2002 | + >>>>> Elapsed time(OMP): 0.826444[s]. <<<<< | |
2003 | 2003 | >>>>> See you. <<<<< |
2004 | 2004 | |
2005 | 2005 |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/11/1(Fri.) 16:15:35 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:59 <<<<< | |
4 | 4 | |
5 | 5 | |
6 | 6 | ********** START: Parse input ********** |
@@ -72,31 +72,30 @@ Error in base::MallocerFreer::Malloc: Reaches limit of heap. Change the "limit_h | ||
72 | 72 | |
73 | 73 | key value pairs: |
74 | 74 | backtrace: |
75 | - ./molds(_ZN10MolDS_base14MolDSException12GetBacktraceEi+0x61) [0x4a3cc1] | |
76 | - ./molds(_ZN10MolDS_base14MolDSExceptionC1ESs+0xb2) [0x4a2d4a] | |
77 | - ./molds(_ZNK10MolDS_base13MallocerFreer14CheckLimitHeapEd+0x2e5) [0x4b2dcf] | |
78 | - ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPT_m+0x58) [0x4b942c] | |
79 | - ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPT_mm+0xc1) [0x4b8fdd] | |
80 | - ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPT_mmm+0xda) [0x51822e] | |
81 | - ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPT_mmmm+0xf3) [0x517ba7] | |
82 | - ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPT_mmmmm+0x102) [0x58bba2] | |
83 | - ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPPT_mmmmmm+0x10e) [0x58b47a] | |
84 | - ./molds(_ZN10MolDS_mndo4Mndo11SetMoleculeEPN10MolDS_base8MoleculeE+0xc1) [0x58dba1] | |
85 | - ./molds(_ZN8MolDS_md2MD4DoMDEv+0x14c) [0x5d2c72] | |
86 | - ./molds(_ZNK10MolDS_base5MolDS4DoMDEPNS_8MoleculeEPb+0x16e) [0x5f0c8c] | |
87 | - ./molds(_ZN10MolDS_base5MolDS3RunEiPPc+0x394) [0x5f0094] | |
88 | - ./molds(main+0x6e2) [0x5f2ff6] | |
89 | - /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d] | |
90 | - ./molds() [0x48f4f9] | |
75 | + 0 molds 0x000000010ef0b077 _ZN10MolDS_base14MolDSException12GetBacktraceEi + 97 | |
76 | + 1 molds 0x000000010ef0ae6c _ZN10MolDS_base14MolDSExceptionC1ESs + 180 | |
77 | + 2 molds 0x000000010ef1c1ef _ZNK10MolDS_base13MallocerFreer14CheckLimitHeapEd + 591 | |
78 | + 3 molds 0x000000010ef5c1c0 _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPT_m + 96 | |
79 | + 4 molds 0x000000010f06d091 _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPT_mm + 209 | |
80 | + 5 molds 0x000000010eff8eda _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPT_mmm + 246 | |
81 | + 6 molds 0x000000010f044a5f _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPT_mmmm + 279 | |
82 | + 7 molds 0x000000010f045399 _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPT_mmmmm + 299 | |
83 | + 8 molds 0x000000010f045d80 _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPPT_mmmmmm + 316 | |
84 | + 9 molds 0x000000010f00348b _ZN10MolDS_mndo4Mndo11SetMoleculeEPN10MolDS_base8MoleculeE + 287 | |
85 | + 10 molds 0x000000010f04eaae _ZN8MolDS_md2MD4DoMDEv + 332 | |
86 | + 11 molds 0x000000010f074287 _ZNK10MolDS_base5MolDS4DoMDEPNS_8MoleculeEPb + 301 | |
87 | + 12 molds 0x000000010f073781 _ZN10MolDS_base5MolDS3RunEiPPc + 829 | |
88 | + 13 molds 0x000000010f076acc main + 1404 | |
89 | + 14 libdyld.dylib 0x00007fff94a115fd start + 1 | |
91 | 90 | Summary for memory usage: |
92 | 91 | Max Heap: 0.091712[MB]. |
93 | 92 | Current Heap(Leaked): 0.000000[MB]. |
94 | 93 | |
95 | 94 | |
96 | 95 | >>>>> The MolDS finished abnormally.............. <<<<< |
97 | - >>>>> CPU time: 0[s]. <<<<< | |
96 | + >>>>> CPU time: 0.003079[s]. <<<<< | |
98 | 97 | >>>>> Elapsed time: 0[s]. <<<<< |
99 | - >>>>> Elapsed time(OMP): 0.00606799[s]. <<<<< | |
98 | + >>>>> Elapsed time(OMP): 0.00274396[s]. <<<<< | |
100 | 99 | >>>>> See you. <<<<< |
101 | 100 | |
102 | 101 |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:12 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:59 <<<<< | |
4 | 4 | |
5 | 5 | |
6 | 6 | ********** START: Parse input ********** |
@@ -122,13 +122,13 @@ h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end | | ||
122 | 122 | Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 |
123 | 123 | Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 |
124 | 124 | |
125 | - Elapsed time(omp) for the SCF = 0.048026[s]. | |
125 | + Elapsed time(omp) for the SCF = 0.015466[s]. | |
126 | 126 | ********** DONE: PM3-SCF ********** |
127 | 127 | |
128 | 128 | |
129 | 129 | ********** START: PM3-CIS ********** |
130 | 130 | ----------- START: Calculation of the CIS matrix ----------- |
131 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.063105[s]. | |
131 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027265[s]. | |
132 | 132 | ----------- DONE: Calculation of the CIS matrix ----------- |
133 | 133 | |
134 | 134 | ====== START: Davidson-CIS ===== |
@@ -232,26 +232,26 @@ h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end | | ||
232 | 232 | Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 |
233 | 233 | Electronic dipole moment: 4 1.319874e-01 9.655129e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 |
234 | 234 | |
235 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
236 | - Transition dipole moment: 0 -> 1 1.118444e-01 1.561784e-01 2.573410e-02 1.938121e-01 2.842803e-01 3.969660e-01 6.540957e-02 4.926212e-01 | |
237 | - Transition dipole moment: 0 -> 2 -3.500864e-02 -6.457830e-02 -1.359872e+00 1.361854e+00 -8.898311e-02 -1.641417e-01 -3.456449e+00 3.461489e+00 | |
238 | - Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119753e-01 3.419316e+00 -1.872106e-01 3.449129e+00 | |
239 | - Transition dipole moment: 0 -> 4 1.749100e-03 9.050793e-02 1.317183e-01 1.598263e-01 4.445770e-03 2.300483e-01 3.347945e-01 4.062380e-01 | |
235 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
236 | + Transition dipole moment: 0 -> 1 1.118444e-01 1.561784e-01 2.573410e-02 1.938121e-01 2.842803e-01 3.969660e-01 6.540957e-02 4.926212e-01 6.742563e-03 | |
237 | + Transition dipole moment: 0 -> 2 -3.500864e-02 -6.457830e-02 -1.359872e+00 1.361854e+00 -8.898311e-02 -1.641417e-01 -3.456449e+00 3.461489e+00 3.528302e-01 | |
238 | + Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119753e-01 3.419316e+00 -1.872106e-01 3.449129e+00 3.554947e-01 | |
239 | + Transition dipole moment: 0 -> 4 1.749100e-03 9.050793e-02 1.317183e-01 1.598263e-01 4.445770e-03 2.300483e-01 3.347945e-01 4.062380e-01 4.997051e-03 | |
240 | 240 | |
241 | 241 | |
242 | - Elapsed time(omp) for the CIS = 0.307533[s]. | |
242 | + Elapsed time(omp) for the CIS = 0.125724[s]. | |
243 | 243 | ********** DONE: PM3-CIS ********** |
244 | 244 | |
245 | 245 | |
246 | 246 | Summary for memory usage: |
247 | - Max Heap: 0.246384[MB]. | |
247 | + Max Heap: 0.318304[MB]. | |
248 | 248 | Current Heap(Leaked): 0.000000[MB]. |
249 | 249 | |
250 | 250 | |
251 | 251 | >>>>> The MolDS finished normally! <<<<< |
252 | - >>>>> CPU time: 0.34[s]. <<<<< | |
252 | + >>>>> CPU time: 0.14421[s]. <<<<< | |
253 | 253 | >>>>> Elapsed time: 0[s]. <<<<< |
254 | - >>>>> Elapsed time(OMP): 0.359145[s]. <<<<< | |
254 | + >>>>> Elapsed time(OMP): 0.142601[s]. <<<<< | |
255 | 255 | >>>>> See you. <<<<< |
256 | 256 | |
257 | 257 |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:21 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:59 <<<<< | |
4 | 4 | |
5 | 5 | |
6 | 6 | ********** START: Parse input ********** |
@@ -129,13 +129,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
129 | 129 | Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 |
130 | 130 | Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 |
131 | 131 | |
132 | - Elapsed time(omp) for the SCF = 0.039706[s]. | |
132 | + Elapsed time(omp) for the SCF = 0.015028[s]. | |
133 | 133 | ********** DONE: PM3-SCF ********** |
134 | 134 | |
135 | 135 | |
136 | 136 | ********** START: PM3-CIS ********** |
137 | 137 | ----------- START: Calculation of the CIS matrix ----------- |
138 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.047477[s]. | |
138 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027354[s]. | |
139 | 139 | ----------- DONE: Calculation of the CIS matrix ----------- |
140 | 140 | |
141 | 141 | ====== START: Davidson-CIS ===== |
@@ -239,14 +239,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
239 | 239 | Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 |
240 | 240 | Electronic dipole moment: 4 1.319874e-01 9.655129e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 |
241 | 241 | |
242 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
243 | - Transition dipole moment: 0 -> 1 1.118444e-01 1.561784e-01 2.573410e-02 1.938121e-01 2.842803e-01 3.969660e-01 6.540957e-02 4.926212e-01 | |
244 | - Transition dipole moment: 0 -> 2 -3.500864e-02 -6.457830e-02 -1.359872e+00 1.361854e+00 -8.898311e-02 -1.641417e-01 -3.456449e+00 3.461489e+00 | |
245 | - Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119753e-01 3.419316e+00 -1.872106e-01 3.449129e+00 | |
246 | - Transition dipole moment: 0 -> 4 1.749100e-03 9.050793e-02 1.317183e-01 1.598263e-01 4.445770e-03 2.300483e-01 3.347945e-01 4.062380e-01 | |
242 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
243 | + Transition dipole moment: 0 -> 1 1.118444e-01 1.561784e-01 2.573410e-02 1.938121e-01 2.842803e-01 3.969660e-01 6.540957e-02 4.926212e-01 6.742563e-03 | |
244 | + Transition dipole moment: 0 -> 2 -3.500864e-02 -6.457830e-02 -1.359872e+00 1.361854e+00 -8.898311e-02 -1.641417e-01 -3.456449e+00 3.461489e+00 3.528302e-01 | |
245 | + Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119753e-01 3.419316e+00 -1.872106e-01 3.449129e+00 3.554947e-01 | |
246 | + Transition dipole moment: 0 -> 4 1.749100e-03 9.050793e-02 1.317183e-01 1.598263e-01 4.445770e-03 2.300483e-01 3.347945e-01 4.062380e-01 4.997051e-03 | |
247 | 247 | |
248 | 248 | |
249 | - Elapsed time(omp) for the CIS = 0.210034[s]. | |
249 | + Elapsed time(omp) for the CIS = 0.121641[s]. | |
250 | 250 | ********** DONE: PM3-CIS ********** |
251 | 251 | |
252 | 252 |
@@ -339,13 +339,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
339 | 339 | Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744385e-02 |
340 | 340 | Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258093e-02 |
341 | 341 | |
342 | - Elapsed time(omp) for the SCF = 0.030085[s]. | |
342 | + Elapsed time(omp) for the SCF = 0.004078[s]. | |
343 | 343 | ********** DONE: PM3-SCF ********** |
344 | 344 | |
345 | 345 | |
346 | 346 | ********** START: PM3-CIS ********** |
347 | 347 | ----------- START: Calculation of the CIS matrix ----------- |
348 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.046696[s]. | |
348 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.026926[s]. | |
349 | 349 | ----------- DONE: Calculation of the CIS matrix ----------- |
350 | 350 | |
351 | 351 | ====== START: Davidson-CIS ===== |
@@ -449,14 +449,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
449 | 449 | Electronic dipole moment: 3 -6.370706e-02 -4.014099e-02 -2.615867e-02 7.971301e-02 -1.619272e-01 -1.020282e-01 -6.648872e-02 2.026103e-01 |
450 | 450 | Electronic dipole moment: 4 1.319606e-01 9.649763e-02 3.772459e-02 1.677753e-01 3.354105e-01 2.452726e-01 9.588636e-02 4.264423e-01 |
451 | 451 | |
452 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
453 | - Transition dipole moment: 0 -> 1 1.118800e-01 1.561396e-01 2.572400e-02 1.938000e-01 2.843708e-01 3.968674e-01 6.538389e-02 4.925906e-01 | |
454 | - Transition dipole moment: 0 -> 2 -3.499928e-02 -6.456249e-02 -1.359875e+00 1.361857e+00 -8.895931e-02 -1.641015e-01 -3.456458e+00 3.461495e+00 | |
455 | - Transition dipole moment: 0 -> 3 1.620470e-01 1.345283e+00 -7.363024e-02 1.357007e+00 4.118824e-01 3.419370e+00 -1.871494e-01 3.449169e+00 | |
456 | - Transition dipole moment: 0 -> 4 1.745890e-03 9.046620e-02 1.316832e-01 1.597737e-01 4.437610e-03 2.299422e-01 3.347053e-01 4.061043e-01 | |
452 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
453 | + Transition dipole moment: 0 -> 1 1.118800e-01 1.561396e-01 2.572400e-02 1.938000e-01 2.843708e-01 3.968674e-01 6.538389e-02 4.925906e-01 6.741708e-03 | |
454 | + Transition dipole moment: 0 -> 2 -3.499928e-02 -6.456249e-02 -1.359875e+00 1.361857e+00 -8.895931e-02 -1.641015e-01 -3.456458e+00 3.461495e+00 3.528310e-01 | |
455 | + Transition dipole moment: 0 -> 3 1.620470e-01 1.345283e+00 -7.363024e-02 1.357007e+00 4.118824e-01 3.419370e+00 -1.871494e-01 3.449169e+00 3.555012e-01 | |
456 | + Transition dipole moment: 0 -> 4 1.745890e-03 9.046620e-02 1.316832e-01 1.597737e-01 4.437610e-03 2.299422e-01 3.347053e-01 4.061043e-01 4.993763e-03 | |
457 | 457 | |
458 | 458 | |
459 | - Elapsed time(omp) for the CIS = 0.203222[s]. | |
459 | + Elapsed time(omp) for the CIS = 0.120222[s]. | |
460 | 460 | ********** DONE: PM3-CIS ********** |
461 | 461 | |
462 | 462 |
@@ -467,7 +467,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
467 | 467 | Electronic |
468 | 468 | (inc. core rep.): -1.185671e+01 -3.226401e+02 |
469 | 469 | Total: -1.185671e+01 -3.226400e+02 |
470 | - Error: -1.769128e-07 -4.814080e-06 | |
470 | + Error: -1.769128e-07 -4.814082e-06 | |
471 | 471 | |
472 | 472 | | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | |
473 | 473 | Atom coordinates: 0 C 4.709086e-06 3.779212e-02 -4.591713e-07 2.491941e-06 1.999873e-02 -2.429830e-07 |
@@ -551,13 +551,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
551 | 551 | Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744293e-02 |
552 | 552 | Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257983e-02 |
553 | 553 | |
554 | - Elapsed time(omp) for the SCF = 0.129085[s]. | |
554 | + Elapsed time(omp) for the SCF = 0.004209[s]. | |
555 | 555 | ********** DONE: PM3-SCF ********** |
556 | 556 | |
557 | 557 | |
558 | 558 | ********** START: PM3-CIS ********** |
559 | 559 | ----------- START: Calculation of the CIS matrix ----------- |
560 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.271347[s]. | |
560 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.026942[s]. | |
561 | 561 | ----------- DONE: Calculation of the CIS matrix ----------- |
562 | 562 | |
563 | 563 | ====== START: Davidson-CIS ===== |
@@ -661,14 +661,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
661 | 661 | Electronic dipole moment: 3 -6.358192e-02 -4.006724e-02 -2.609615e-02 7.955535e-02 -1.616092e-01 -1.018408e-01 -6.632980e-02 2.022096e-01 |
662 | 662 | Electronic dipole moment: 4 1.318731e-01 9.633241e-02 3.772764e-02 1.676121e-01 3.351881e-01 2.448526e-01 9.589411e-02 4.260276e-01 |
663 | 663 | |
664 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
665 | - Transition dipole moment: 0 -> 1 1.119984e-01 1.560199e-01 2.569334e-02 1.937679e-01 2.846715e-01 3.965631e-01 6.530598e-02 4.925090e-01 | |
666 | - Transition dipole moment: 0 -> 2 -3.496928e-02 -6.451189e-02 -1.359886e+00 1.361864e+00 -8.888307e-02 -1.639729e-01 -3.456486e+00 3.461515e+00 | |
667 | - Transition dipole moment: 0 -> 3 1.619297e-01 1.345347e+00 -7.355501e-02 1.357052e+00 4.115843e-01 3.419532e+00 -1.869582e-01 3.449283e+00 | |
668 | - Transition dipole moment: 0 -> 4 1.736620e-03 9.034608e-02 1.315873e-01 1.596266e-01 4.414048e-03 2.296369e-01 3.344617e-01 4.057305e-01 | |
664 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
665 | + Transition dipole moment: 0 -> 1 1.119984e-01 1.560199e-01 2.569334e-02 1.937679e-01 2.846715e-01 3.965631e-01 6.530598e-02 4.925090e-01 6.739412e-03 | |
666 | + Transition dipole moment: 0 -> 2 -3.496928e-02 -6.451189e-02 -1.359886e+00 1.361864e+00 -8.888307e-02 -1.639729e-01 -3.456486e+00 3.461515e+00 3.528328e-01 | |
667 | + Transition dipole moment: 0 -> 3 1.619297e-01 1.345347e+00 -7.355501e-02 1.357052e+00 4.115843e-01 3.419532e+00 -1.869582e-01 3.449283e+00 3.555195e-01 | |
668 | + Transition dipole moment: 0 -> 4 1.736620e-03 9.034608e-02 1.315873e-01 1.596266e-01 4.414048e-03 2.296369e-01 3.344617e-01 4.057305e-01 4.984567e-03 | |
669 | 669 | |
670 | 670 | |
671 | - Elapsed time(omp) for the CIS = 1.070538[s]. | |
671 | + Elapsed time(omp) for the CIS = 0.121339[s]. | |
672 | 672 | ********** DONE: PM3-CIS ********** |
673 | 673 | |
674 | 674 |
@@ -679,7 +679,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
679 | 679 | Electronic |
680 | 680 | (inc. core rep.): -1.185671e+01 -3.226402e+02 |
681 | 681 | Total: -1.185671e+01 -3.226400e+02 |
682 | - Error: -1.943798e-07 -5.289386e-06 | |
682 | + Error: -1.943799e-07 -5.289388e-06 | |
683 | 683 | |
684 | 684 | | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | |
685 | 685 | Atom coordinates: 0 C 1.883524e-05 3.778490e-02 -1.836477e-06 9.967178e-06 1.999491e-02 -9.718219e-07 |
@@ -764,13 +764,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
764 | 764 | Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744136e-02 |
765 | 765 | Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257749e-02 |
766 | 766 | |
767 | - Elapsed time(omp) for the SCF = 0.050994[s]. | |
767 | + Elapsed time(omp) for the SCF = 0.004473[s]. | |
768 | 768 | ********** DONE: PM3-SCF ********** |
769 | 769 | |
770 | 770 | |
771 | 771 | ********** START: PM3-CIS ********** |
772 | 772 | ----------- START: Calculation of the CIS matrix ----------- |
773 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.082565[s]. | |
773 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.026952[s]. | |
774 | 774 | ----------- DONE: Calculation of the CIS matrix ----------- |
775 | 775 | |
776 | 776 | ====== START: Davidson-CIS ===== |
@@ -874,14 +874,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
874 | 874 | Electronic dipole moment: 3 -6.337771e-02 -3.994787e-02 -2.599574e-02 7.929908e-02 -1.610901e-01 -1.015374e-01 -6.607460e-02 2.015582e-01 |
875 | 875 | Electronic dipole moment: 4 1.317242e-01 9.605373e-02 3.773094e-02 1.673356e-01 3.348096e-01 2.441443e-01 9.590251e-02 4.253248e-01 |
876 | 876 | |
877 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
878 | - Transition dipole moment: 0 -> 1 1.121970e-01 1.558206e-01 2.564231e-02 1.937156e-01 2.851764e-01 3.960564e-01 6.517626e-02 4.923761e-01 | |
879 | - Transition dipole moment: 0 -> 2 -3.491910e-02 -6.442664e-02 -1.359904e+00 1.361877e+00 -8.875552e-02 -1.637562e-01 -3.456533e+00 3.461548e+00 | |
880 | - Transition dipole moment: 0 -> 3 1.617338e-01 1.345452e+00 -7.342873e-02 1.357126e+00 4.110864e-01 3.419800e+00 -1.866373e-01 3.449472e+00 | |
881 | - Transition dipole moment: 0 -> 4 1.721356e-03 9.014628e-02 1.314297e-01 1.593834e-01 4.375253e-03 2.291290e-01 3.340610e-01 4.051123e-01 | |
877 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
878 | + Transition dipole moment: 0 -> 1 1.121970e-01 1.558206e-01 2.564231e-02 1.937156e-01 2.851764e-01 3.960564e-01 6.517626e-02 4.923761e-01 6.735672e-03 | |
879 | + Transition dipole moment: 0 -> 2 -3.491910e-02 -6.442664e-02 -1.359904e+00 1.361877e+00 -8.875552e-02 -1.637562e-01 -3.456533e+00 3.461548e+00 3.528357e-01 | |
880 | + Transition dipole moment: 0 -> 3 1.617338e-01 1.345452e+00 -7.342873e-02 1.357126e+00 4.110864e-01 3.419800e+00 -1.866373e-01 3.449472e+00 3.555495e-01 | |
881 | + Transition dipole moment: 0 -> 4 1.721356e-03 9.014628e-02 1.314297e-01 1.593834e-01 4.375253e-03 2.291290e-01 3.340610e-01 4.051123e-01 4.969377e-03 | |
882 | 882 | |
883 | 883 | |
884 | - Elapsed time(omp) for the CIS = 0.396252[s]. | |
884 | + Elapsed time(omp) for the CIS = 0.121039[s]. | |
885 | 885 | ********** DONE: PM3-CIS ********** |
886 | 886 | |
887 | 887 |
@@ -892,7 +892,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
892 | 892 | Electronic |
893 | 893 | (inc. core rep.): -1.185672e+01 -3.226404e+02 |
894 | 894 | Total: -1.185671e+01 -3.226400e+02 |
895 | - Error: -1.493853e-07 -4.065012e-06 | |
895 | + Error: -1.493853e-07 -4.065013e-06 | |
896 | 896 | |
897 | 897 | | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | |
898 | 898 | Atom coordinates: 0 C 4.237564e-05 3.777288e-02 -4.131335e-06 2.242422e-05 1.998855e-02 -2.186208e-06 |
@@ -977,13 +977,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
977 | 977 | Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743958e-02 |
978 | 978 | Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257485e-02 |
979 | 979 | |
980 | - Elapsed time(omp) for the SCF = 0.040734[s]. | |
980 | + Elapsed time(omp) for the SCF = 0.004512[s]. | |
981 | 981 | ********** DONE: PM3-SCF ********** |
982 | 982 | |
983 | 983 | |
984 | 984 | ********** START: PM3-CIS ********** |
985 | 985 | ----------- START: Calculation of the CIS matrix ----------- |
986 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.063756[s]. | |
986 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.026824[s]. | |
987 | 987 | ----------- DONE: Calculation of the CIS matrix ----------- |
988 | 988 | |
989 | 989 | ====== START: Davidson-CIS ===== |
@@ -1087,14 +1087,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
1087 | 1087 | Electronic dipole moment: 3 -6.308995e-02 -3.978076e-02 -2.585192e-02 7.893778e-02 -1.603587e-01 -1.011126e-01 -6.570904e-02 2.006399e-01 |
1088 | 1088 | Electronic dipole moment: 4 1.315170e-01 9.566351e-02 3.773513e-02 1.669496e-01 3.342829e-01 2.431524e-01 9.591315e-02 4.243436e-01 |
1089 | 1089 | |
1090 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
1091 | - Transition dipole moment: 0 -> 1 1.124718e-01 1.555428e-01 2.557114e-02 1.936423e-01 2.858749e-01 3.953505e-01 6.499538e-02 4.921899e-01 | |
1092 | - Transition dipole moment: 0 -> 2 -3.484955e-02 -6.430813e-02 -1.359930e+00 1.361895e+00 -8.857874e-02 -1.634550e-01 -3.456597e+00 3.461593e+00 | |
1093 | - Transition dipole moment: 0 -> 3 1.614623e-01 1.345599e+00 -7.325338e-02 1.357230e+00 4.103963e-01 3.420173e+00 -1.861916e-01 3.449736e+00 | |
1094 | - Transition dipole moment: 0 -> 4 1.700507e-03 8.986808e-02 1.312093e-01 1.590442e-01 4.322258e-03 2.284219e-01 3.335008e-01 4.042500e-01 | |
1090 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
1091 | + Transition dipole moment: 0 -> 1 1.124718e-01 1.555428e-01 2.557114e-02 1.936423e-01 2.858749e-01 3.953505e-01 6.499538e-02 4.921899e-01 6.730434e-03 | |
1092 | + Transition dipole moment: 0 -> 2 -3.484955e-02 -6.430813e-02 -1.359930e+00 1.361895e+00 -8.857874e-02 -1.634550e-01 -3.456597e+00 3.461593e+00 3.528399e-01 | |
1093 | + Transition dipole moment: 0 -> 3 1.614623e-01 1.345599e+00 -7.325338e-02 1.357230e+00 4.103963e-01 3.420173e+00 -1.861916e-01 3.449736e+00 3.555917e-01 | |
1094 | + Transition dipole moment: 0 -> 4 1.700507e-03 8.986808e-02 1.312093e-01 1.590442e-01 4.322258e-03 2.284219e-01 3.335008e-01 4.042500e-01 4.948229e-03 | |
1095 | 1095 | |
1096 | 1096 | |
1097 | - Elapsed time(omp) for the CIS = 0.281582[s]. | |
1097 | + Elapsed time(omp) for the CIS = 0.122108[s]. | |
1098 | 1098 | ********** DONE: PM3-CIS ********** |
1099 | 1099 | |
1100 | 1100 |
@@ -1190,13 +1190,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
1190 | 1190 | Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743732e-02 |
1191 | 1191 | Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257148e-02 |
1192 | 1192 | |
1193 | - Elapsed time(omp) for the SCF = 0.039612[s]. | |
1193 | + Elapsed time(omp) for the SCF = 0.004553[s]. | |
1194 | 1194 | ********** DONE: PM3-SCF ********** |
1195 | 1195 | |
1196 | 1196 | |
1197 | 1197 | ********** START: PM3-CIS ********** |
1198 | 1198 | ----------- START: Calculation of the CIS matrix ----------- |
1199 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.064149[s]. | |
1199 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027197[s]. | |
1200 | 1200 | ----------- DONE: Calculation of the CIS matrix ----------- |
1201 | 1201 | |
1202 | 1202 | ====== START: Davidson-CIS ===== |
@@ -1300,14 +1300,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
1300 | 1300 | Electronic dipole moment: 3 -6.271926e-02 -3.956705e-02 -2.566634e-02 7.847305e-02 -1.594165e-01 -1.005694e-01 -6.523734e-02 1.994586e-01 |
1301 | 1301 | Electronic dipole moment: 4 1.312493e-01 9.515906e-02 3.773913e-02 1.664508e-01 3.336025e-01 2.418703e-01 9.592332e-02 4.230758e-01 |
1302 | 1302 | |
1303 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
1304 | - Transition dipole moment: 0 -> 1 1.128250e-01 1.551858e-01 2.547975e-02 1.935493e-01 2.867727e-01 3.944431e-01 6.476308e-02 4.919534e-01 | |
1305 | - Transition dipole moment: 0 -> 2 -3.476028e-02 -6.415533e-02 -1.359962e+00 1.361918e+00 -8.835183e-02 -1.630666e-01 -3.456679e+00 3.461651e+00 | |
1306 | - Transition dipole moment: 0 -> 3 1.611139e-01 1.345788e+00 -7.302800e-02 1.357364e+00 4.095108e-01 3.420652e+00 -1.856187e-01 3.450075e+00 | |
1307 | - Transition dipole moment: 0 -> 4 1.674098e-03 8.951248e-02 1.309264e-01 1.586096e-01 4.255134e-03 2.275181e-01 3.327817e-01 4.031454e-01 | |
1303 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
1304 | + Transition dipole moment: 0 -> 1 1.128250e-01 1.551858e-01 2.547975e-02 1.935493e-01 2.867727e-01 3.944431e-01 6.476308e-02 4.919534e-01 6.723785e-03 | |
1305 | + Transition dipole moment: 0 -> 2 -3.476028e-02 -6.415533e-02 -1.359962e+00 1.361918e+00 -8.835183e-02 -1.630666e-01 -3.456679e+00 3.461651e+00 3.528451e-01 | |
1306 | + Transition dipole moment: 0 -> 3 1.611139e-01 1.345788e+00 -7.302800e-02 1.357364e+00 4.095108e-01 3.420652e+00 -1.856187e-01 3.450075e+00 3.556456e-01 | |
1307 | + Transition dipole moment: 0 -> 4 1.674098e-03 8.951248e-02 1.309264e-01 1.586096e-01 4.255134e-03 2.275181e-01 3.327817e-01 4.031454e-01 4.921205e-03 | |
1308 | 1308 | |
1309 | 1309 | |
1310 | - Elapsed time(omp) for the CIS = 0.295820[s]. | |
1310 | + Elapsed time(omp) for the CIS = 0.121353[s]. | |
1311 | 1311 | ********** DONE: PM3-CIS ********** |
1312 | 1312 | |
1313 | 1313 |
@@ -1318,7 +1318,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
1318 | 1318 | Electronic |
1319 | 1319 | (inc. core rep.): -1.185675e+01 -3.226411e+02 |
1320 | 1320 | Total: -1.185671e+01 -3.226400e+02 |
1321 | - Error: -1.885590e-07 -5.130991e-06 | |
1321 | + Error: -1.885590e-07 -5.130993e-06 | |
1322 | 1322 | |
1323 | 1323 | | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | |
1324 | 1324 | Atom coordinates: 0 C 1.176790e-04 3.773446e-02 -1.146945e-05 6.227304e-05 1.996822e-02 -6.069371e-06 |
@@ -1350,14 +1350,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | | ||
1350 | 1350 | ========== DONE: MD step 5 |
1351 | 1351 | ********** DONE: Molecular dynamics ********** |
1352 | 1352 | Summary for memory usage: |
1353 | - Max Heap: 0.261504[MB]. | |
1353 | + Max Heap: 0.321944[MB]. | |
1354 | 1354 | Current Heap(Leaked): 0.000000[MB]. |
1355 | 1355 | |
1356 | 1356 | |
1357 | 1357 | >>>>> The MolDS finished normally! <<<<< |
1358 | - >>>>> CPU time: 7.38[s]. <<<<< | |
1359 | - >>>>> Elapsed time: 7[s]. <<<<< | |
1360 | - >>>>> Elapsed time(OMP): 7.5519[s]. <<<<< | |
1358 | + >>>>> CPU time: 1.35378[s]. <<<<< | |
1359 | + >>>>> Elapsed time: 1[s]. <<<<< | |
1360 | + >>>>> Elapsed time(OMP): 1.3491[s]. <<<<< | |
1361 | 1361 | >>>>> See you. <<<<< |
1362 | 1362 | |
1363 | 1363 |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/2/15(Fri.) 19:9:14 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:59:0 <<<<< | |
4 | 4 | |
5 | 5 | |
6 | 6 | ********** START: Parse input ********** |
@@ -123,13 +123,13 @@ geometry_end | | ||
123 | 123 | Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 |
124 | 124 | Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 |
125 | 125 | |
126 | - Elapsed time(omp) for the SCF = 0.043375[s]. | |
126 | + Elapsed time(omp) for the SCF = 0.015102[s]. | |
127 | 127 | ********** DONE: PM3-SCF ********** |
128 | 128 | |
129 | 129 | |
130 | 130 | ********** START: PM3-CIS ********** |
131 | 131 | ----------- START: Calculation of the CIS matrix ----------- |
132 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.051392[s]. | |
132 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027325[s]. | |
133 | 133 | ----------- DONE: Calculation of the CIS matrix ----------- |
134 | 134 | |
135 | 135 | ====== START: Direct-CIS ===== |
@@ -292,56 +292,56 @@ geometry_end | | ||
292 | 292 | Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 |
293 | 293 | Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 |
294 | 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 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 | |
297 | - Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 | |
298 | - Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 | |
299 | - Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 | |
300 | - Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 | |
301 | - Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 | |
302 | - Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 | |
303 | - Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 | |
304 | - Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 | |
305 | - Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 | |
306 | - Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 | |
307 | - Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 | |
308 | - Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 | |
309 | - Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 | |
310 | - Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 | |
311 | - Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 | |
312 | - Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 | |
313 | - Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 | |
314 | - Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 | |
315 | - Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 | |
316 | - Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 | |
317 | - Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 | |
318 | - Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 | |
319 | - Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 | |
320 | - Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 | |
321 | - Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 | |
322 | - Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 | |
323 | - Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 | |
324 | - Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 | |
325 | - Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 | |
326 | - Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 | |
327 | - Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 | |
328 | - Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 | |
329 | - Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 | |
330 | - Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 | |
331 | - Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 | |
332 | - Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 | |
333 | - Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 | |
334 | - Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 | |
335 | - Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 | |
336 | - Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 | |
337 | - Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 | |
338 | - Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 | |
339 | - Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 | |
340 | - Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 | |
341 | - Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 | |
342 | - Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 | |
343 | - Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 | |
344 | - Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 | |
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] | oscillator strength[a.u.] | | |
296 | + Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 6.742563e-03 | |
297 | + Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 3.528302e-01 | |
298 | + Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 3.554947e-01 | |
299 | + Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 4.997051e-03 | |
300 | + Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 1.966522e-04 | |
301 | + Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 6.787588e-05 | |
302 | + Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 6.301585e-03 | |
303 | + Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 5.330477e-01 | |
304 | + Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 1.054302e-01 | |
305 | + Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 9.717737e-02 | |
306 | + Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 3.733815e-03 | |
307 | + Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 1.343921e-02 | |
308 | + Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 3.197949e-04 | |
309 | + Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 2.209469e-05 | |
310 | + Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 3.271759e-06 | |
311 | + Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 9.735506e-02 | |
312 | + Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 1.173874e-01 | |
313 | + Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 1.123251e-03 | |
314 | + Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 3.541591e-04 | |
315 | + Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 1.745908e-04 | |
316 | + Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 4.575104e-02 | |
317 | + Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 2.798491e-05 | |
318 | + Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 5.484884e-05 | |
319 | + Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 1.021279e-04 | |
320 | + Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 5.347373e-04 | |
321 | + Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 3.525913e-06 | |
322 | + Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 7.748274e-03 | |
323 | + Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 1.780844e-01 | |
324 | + Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 1.300791e-01 | |
325 | + Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 3.684438e-02 | |
326 | + Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 6.962680e-03 | |
327 | + Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 1.686158e-04 | |
328 | + Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 4.269706e-03 | |
329 | + Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 4.059669e-02 | |
330 | + Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 3.121575e-02 | |
331 | + Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 7.400626e-04 | |
332 | + Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 3.786909e-04 | |
333 | + Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 1.551147e-03 | |
334 | + Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 5.687665e-01 | |
335 | + Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 4.171584e-04 | |
336 | + Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 1.491506e-05 | |
337 | + Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 3.232217e-03 | |
338 | + Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 7.990929e-01 | |
339 | + Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 4.490230e-02 | |
340 | + Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 5.715611e-02 | |
341 | + Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 1.148549e-03 | |
342 | + Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 4.916563e-01 | |
343 | + Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 5.774399e-05 | |
344 | + Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 3.039169e-05 | |
345 | 345 | |
346 | 346 | | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| |
347 | 347 | Mulliken charge: 3 0 C 4.000000e+00 -1.533023e-01 |
@@ -382,19 +382,19 @@ geometry_end | | ||
382 | 382 | Unpaired electron population: 20 7 H 2.323780e-01 |
383 | 383 | |
384 | 384 | |
385 | - Elapsed time(omp) for the CIS = 0.072443[s]. | |
385 | + Elapsed time(omp) for the CIS = 0.038700[s]. | |
386 | 386 | ********** DONE: PM3-CIS ********** |
387 | 387 | |
388 | 388 | |
389 | 389 | Summary for memory usage: |
390 | - Max Heap: 0.266276[MB]. | |
390 | + Max Heap: 0.367848[MB]. | |
391 | 391 | Current Heap(Leaked): 0.000000[MB]. |
392 | 392 | |
393 | 393 | |
394 | 394 | >>>>> The MolDS finished normally! <<<<< |
395 | - >>>>> CPU time: 0.13[s]. <<<<< | |
395 | + >>>>> CPU time: 0.056819[s]. <<<<< | |
396 | 396 | >>>>> Elapsed time: 0[s]. <<<<< |
397 | - >>>>> Elapsed time(OMP): 0.123206[s]. <<<<< | |
397 | + >>>>> Elapsed time(OMP): 0.0552649[s]. <<<<< | |
398 | 398 | >>>>> See you. <<<<< |
399 | 399 | |
400 | 400 |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:55:16 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:59:0 <<<<< | |
4 | 4 | |
5 | 5 | |
6 | 6 | ********** START: Parse input ********** |
@@ -128,13 +128,13 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end | | ||
128 | 128 | Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 |
129 | 129 | Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 |
130 | 130 | |
131 | - Elapsed time(omp) for the SCF = 0.084875[s]. | |
131 | + Elapsed time(omp) for the SCF = 0.014540[s]. | |
132 | 132 | ********** DONE: PM3-SCF ********** |
133 | 133 | |
134 | 134 | |
135 | 135 | ********** START: PM3-CIS ********** |
136 | 136 | ----------- START: Calculation of the CIS matrix ----------- |
137 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.116784[s]. | |
137 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027087[s]. | |
138 | 138 | ----------- DONE: Calculation of the CIS matrix ----------- |
139 | 139 | |
140 | 140 | ====== START: Direct-CIS ===== |
@@ -297,59 +297,59 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end | | ||
297 | 297 | Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 |
298 | 298 | Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 |
299 | 299 | |
300 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
301 | - Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 | |
302 | - Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 | |
303 | - Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 | |
304 | - Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 | |
305 | - Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 | |
306 | - Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 | |
307 | - Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 | |
308 | - Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 | |
309 | - Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 | |
310 | - Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 | |
311 | - Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 | |
312 | - Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 | |
313 | - Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 | |
314 | - Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 | |
315 | - Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 | |
316 | - Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 | |
317 | - Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 | |
318 | - Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 | |
319 | - Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 | |
320 | - Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 | |
321 | - Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 | |
322 | - Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 | |
323 | - Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 | |
324 | - Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 | |
325 | - Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 | |
326 | - Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 | |
327 | - Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 | |
328 | - Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 | |
329 | - Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 | |
330 | - Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 | |
331 | - Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 | |
332 | - Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 | |
333 | - Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 | |
334 | - Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 | |
335 | - Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 | |
336 | - Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 | |
337 | - Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 | |
338 | - Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 | |
339 | - Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 | |
340 | - Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 | |
341 | - Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 | |
342 | - Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 | |
343 | - Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 | |
344 | - Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 | |
345 | - Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 | |
346 | - Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 | |
347 | - Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 | |
348 | - Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 | |
349 | - Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 | |
350 | - | |
351 | - | |
352 | - Elapsed time(omp) for the CIS = 0.146300[s]. | |
300 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
301 | + Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 6.742563e-03 | |
302 | + Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 3.528302e-01 | |
303 | + Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 3.554947e-01 | |
304 | + Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 4.997051e-03 | |
305 | + Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 1.966522e-04 | |
306 | + Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 6.787588e-05 | |
307 | + Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 6.301585e-03 | |
308 | + Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 5.330477e-01 | |
309 | + Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 1.054302e-01 | |
310 | + Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 9.717737e-02 | |
311 | + Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 3.733815e-03 | |
312 | + Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 1.343921e-02 | |
313 | + Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 3.197949e-04 | |
314 | + Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 2.209469e-05 | |
315 | + Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 3.271759e-06 | |
316 | + Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 9.735506e-02 | |
317 | + Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 1.173874e-01 | |
318 | + Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 1.123251e-03 | |
319 | + Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 3.541591e-04 | |
320 | + Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 1.745908e-04 | |
321 | + Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 4.575104e-02 | |
322 | + Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 2.798491e-05 | |
323 | + Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 5.484884e-05 | |
324 | + Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 1.021279e-04 | |
325 | + Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 5.347373e-04 | |
326 | + Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 3.525913e-06 | |
327 | + Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 7.748274e-03 | |
328 | + Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 1.780844e-01 | |
329 | + Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 1.300791e-01 | |
330 | + Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 3.684438e-02 | |
331 | + Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 6.962680e-03 | |
332 | + Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 1.686158e-04 | |
333 | + Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 4.269706e-03 | |
334 | + Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 4.059669e-02 | |
335 | + Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 3.121575e-02 | |
336 | + Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 7.400626e-04 | |
337 | + Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 3.786909e-04 | |
338 | + Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 1.551147e-03 | |
339 | + Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 5.687665e-01 | |
340 | + Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 4.171584e-04 | |
341 | + Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 1.491506e-05 | |
342 | + Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 3.232217e-03 | |
343 | + Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 7.990929e-01 | |
344 | + Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 4.490230e-02 | |
345 | + Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 5.715611e-02 | |
346 | + Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 1.148549e-03 | |
347 | + Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 4.916563e-01 | |
348 | + Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 5.774399e-05 | |
349 | + Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 3.039169e-05 | |
350 | + | |
351 | + | |
352 | + Elapsed time(omp) for the CIS = 0.033921[s]. | |
353 | 353 | ********** DONE: PM3-CIS ********** |
354 | 354 | |
355 | 355 |
@@ -438,13 +438,13 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end | | ||
438 | 438 | Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02 |
439 | 439 | Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02 |
440 | 440 | |
441 | - Elapsed time(omp) for the SCF = 0.076412[s]. | |
441 | + Elapsed time(omp) for the SCF = 0.006650[s]. | |
442 | 442 | ********** DONE: PM3-SCF ********** |
443 | 443 | |
444 | 444 | |
445 | 445 | ********** START: PM3-CIS ********** |
446 | 446 | ----------- START: Calculation of the CIS matrix ----------- |
447 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.113734[s]. | |
447 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027335[s]. | |
448 | 448 | ----------- DONE: Calculation of the CIS matrix ----------- |
449 | 449 | |
450 | 450 | ====== START: Direct-CIS ===== |
@@ -607,59 +607,59 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end | | ||
607 | 607 | Electronic dipole moment: 48 -2.328768e-02 9.121861e-03 -4.748226e-03 2.545722e-02 -5.919139e-02 2.318546e-02 -1.206879e-02 6.470581e-02 |
608 | 608 | Electronic dipole moment: 49 -1.796465e-01 3.049790e-02 3.320986e-02 1.852184e-01 -4.566158e-01 7.751796e-02 8.441107e-02 4.707784e-01 |
609 | 609 | |
610 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
611 | - Transition dipole moment: 0 -> 1 -9.500629e-02 -1.019393e-01 -7.715642e-02 1.592826e-01 -2.414820e-01 -2.591040e-01 -1.961121e-01 4.048560e-01 | |
612 | - Transition dipole moment: 0 -> 2 -7.211196e-02 -1.517750e-01 -1.323678e+00 1.334301e+00 -1.832903e-01 -3.857736e-01 -3.364455e+00 3.391456e+00 | |
613 | - Transition dipole moment: 0 -> 3 -1.447850e-01 -1.330912e+00 1.344386e-01 1.345497e+00 -3.680068e-01 -3.382841e+00 3.417088e-01 3.419913e+00 | |
614 | - Transition dipole moment: 0 -> 4 -6.557239e-03 -5.887546e-02 -1.984621e-01 2.071148e-01 -1.666684e-02 -1.496465e-01 -5.044405e-01 5.264334e-01 | |
615 | - Transition dipole moment: 0 -> 5 -6.549123e-02 -1.964711e-02 -1.516025e-01 1.663082e-01 -1.664621e-01 -4.993798e-02 -3.853351e-01 4.227134e-01 | |
616 | - Transition dipole moment: 0 -> 6 5.544363e-03 -2.436942e-02 4.906101e-02 5.505989e-02 1.409237e-02 -6.194091e-02 1.247007e-01 1.399483e-01 | |
617 | - Transition dipole moment: 0 -> 7 -9.475232e-02 -2.288001e-03 1.482398e-01 1.759496e-01 -2.408364e-01 -5.815520e-03 3.767880e-01 4.472194e-01 | |
618 | - Transition dipole moment: 0 -> 8 1.544745e+00 -2.499467e-01 -8.092000e-02 1.566927e+00 3.926352e+00 -6.353012e-01 -2.056782e-01 3.982731e+00 | |
619 | - Transition dipole moment: 0 -> 9 -9.188242e-02 -5.875238e-02 -6.923500e-01 7.008871e-01 -2.335419e-01 -1.493337e-01 -1.759778e+00 1.781478e+00 | |
620 | - Transition dipole moment: 0 -> 10 -1.551170e-01 -6.384066e-01 4.580449e-02 6.585759e-01 -3.942681e-01 -1.622668e+00 1.164234e-01 1.673933e+00 | |
621 | - Transition dipole moment: 0 -> 11 3.566401e-02 1.046600e-01 -6.474439e-02 1.281307e-01 9.064890e-02 2.660193e-01 -1.645639e-01 3.256758e-01 | |
622 | - Transition dipole moment: 0 -> 12 -4.317563e-02 -3.681830e-02 -1.947123e-01 2.028117e-01 -1.097415e-01 -9.358280e-02 -4.949093e-01 5.154961e-01 | |
623 | - Transition dipole moment: 0 -> 13 -8.015818e-03 1.933822e-02 -6.406290e-02 6.739641e-02 -2.037418e-02 4.915287e-02 -1.628317e-01 1.713046e-01 | |
624 | - Transition dipole moment: 0 -> 14 -4.221321e-04 2.208040e-03 -2.657346e-03 3.480679e-03 -1.072953e-03 5.612280e-03 -6.754302e-03 8.847006e-03 | |
625 | - Transition dipole moment: 0 -> 15 -2.480954e-03 6.958491e-03 1.343130e-02 1.532891e-02 -6.305958e-03 1.768672e-02 3.413897e-02 3.896222e-02 | |
626 | - Transition dipole moment: 0 -> 16 2.409172e-02 -1.048332e-01 -5.915453e-01 6.012456e-01 6.123506e-02 -2.664594e-01 -1.503559e+00 1.528214e+00 | |
627 | - Transition dipole moment: 0 -> 17 -8.993332e-03 -6.486703e-01 1.016991e-01 6.566558e-01 -2.285878e-02 -1.648756e+00 2.584934e-01 1.669053e+00 | |
628 | - Transition dipole moment: 0 -> 18 2.393755e-02 8.091938e-02 1.685549e-02 8.605266e-02 6.084320e-02 2.056766e-01 4.284239e-02 2.187241e-01 | |
629 | - Transition dipole moment: 0 -> 19 8.388618e-02 3.884124e-02 -8.204593e-02 1.236004e-01 2.132174e-01 9.872461e-02 -2.085400e-01 3.141610e-01 | |
630 | - Transition dipole moment: 0 -> 20 -3.291840e-02 1.370695e-02 -6.506166e-03 3.624682e-02 -8.367025e-02 3.483959e-02 -1.653703e-02 9.213024e-02 | |
631 | - Transition dipole moment: 0 -> 21 3.818283e-01 5.264551e-02 5.105715e-02 3.888074e-01 9.705108e-01 1.338116e-01 1.297744e-01 9.882501e-01 | |
632 | - Transition dipole moment: 0 -> 22 -1.809001e-02 5.701674e-03 -1.292145e-02 2.295041e-02 -4.598022e-02 1.449221e-02 -3.284306e-02 5.833414e-02 | |
633 | - Transition dipole moment: 0 -> 23 -1.645244e-02 -3.674810e-03 7.860825e-03 1.860053e-02 -4.181794e-02 -9.340438e-03 1.998023e-02 4.727783e-02 | |
634 | - Transition dipole moment: 0 -> 24 -4.449829e-03 1.740536e-02 -7.023282e-02 7.249412e-02 -1.131034e-02 4.424003e-02 -1.785141e-01 1.842617e-01 | |
635 | - Transition dipole moment: 0 -> 25 2.544195e-04 -3.282357e-02 6.624378e-02 7.393031e-02 6.466701e-04 -8.342922e-02 1.683749e-01 1.879121e-01 | |
636 | - Transition dipole moment: 0 -> 26 2.324666e-03 -8.023411e-02 2.418022e-02 8.383078e-02 5.908714e-03 -2.039348e-01 6.146001e-02 2.130766e-01 | |
637 | - Transition dipole moment: 0 -> 27 3.490228e-03 1.245223e-01 3.415292e-02 1.291681e-01 8.871276e-03 3.165042e-01 8.680807e-02 3.283127e-01 | |
638 | - Transition dipole moment: 0 -> 28 -4.794423e-02 2.250254e-01 7.107878e-01 7.470973e-01 -1.218621e-01 5.719576e-01 1.806643e+00 1.898932e+00 | |
639 | - Transition dipole moment: 0 -> 29 -5.493526e-02 5.941982e-01 -2.249876e-01 6.377373e-01 -1.396315e-01 1.510302e+00 -5.718615e-01 1.620967e+00 | |
640 | - Transition dipole moment: 0 -> 30 1.493815e-01 2.378767e-01 1.494170e-01 3.181597e-01 3.796900e-01 6.046223e-01 3.797803e-01 8.086815e-01 | |
641 | - Transition dipole moment: 0 -> 31 -1.831286e-02 2.517123e-02 5.460952e-02 6.285819e-02 -4.654665e-02 6.397890e-02 1.388036e-01 1.597696e-01 | |
642 | - Transition dipole moment: 0 -> 32 1.283127e-02 -5.841736e-02 -2.326308e-02 6.417476e-02 3.261384e-02 -1.484821e-01 -5.912886e-02 1.631160e-01 | |
643 | - Transition dipole moment: 0 -> 33 -6.581463e-03 -1.767506e-01 9.715903e-02 2.018018e-01 -1.672841e-02 -4.492553e-01 2.469537e-01 5.129291e-01 | |
644 | - Transition dipole moment: 0 -> 34 1.871994e-02 3.071297e-01 -1.289803e-01 3.336390e-01 4.758136e-02 7.806460e-01 -3.278353e-01 8.480260e-01 | |
645 | - Transition dipole moment: 0 -> 35 -1.023493e-02 -8.825009e-02 -2.462028e-01 2.617416e-01 -2.601460e-02 -2.243094e-01 -6.257853e-01 6.652809e-01 | |
646 | - Transition dipole moment: 0 -> 36 7.968680e-02 2.445597e-03 1.516432e-03 7.973874e-02 2.025437e-01 6.216089e-03 3.854387e-03 2.026757e-01 | |
647 | - Transition dipole moment: 0 -> 37 -1.134560e-02 -1.027945e-03 7.870803e-03 1.384662e-02 -2.883764e-02 -2.612776e-03 2.000559e-02 3.519460e-02 | |
648 | - Transition dipole moment: 0 -> 38 1.119224e-01 6.096523e-03 -4.844956e-03 1.121930e-01 2.844784e-01 1.549582e-02 -1.231465e-02 2.851662e-01 | |
649 | - Transition dipole moment: 0 -> 39 1.081303e+00 -2.759982e-02 -1.009699e-02 1.081703e+00 2.748400e+00 -7.015175e-02 -2.566400e-02 2.749415e+00 | |
650 | - Transition dipole moment: 0 -> 40 5.431933e-02 1.456002e-03 1.096069e-02 5.543326e-02 1.380660e-01 3.700789e-03 2.785929e-02 1.408973e-01 | |
651 | - Transition dipole moment: 0 -> 41 1.087410e-01 -6.240039e-03 -1.745014e-03 1.089339e-01 2.763922e-01 -1.586060e-02 -4.435385e-03 2.768824e-01 | |
652 | - Transition dipole moment: 0 -> 42 -3.900937e-02 6.581413e-03 1.364236e-03 3.958418e-02 -9.915195e-02 1.672829e-02 3.467543e-03 1.006130e-01 | |
653 | - Transition dipole moment: 0 -> 43 1.041912e+00 -1.490452e-02 5.656700e-03 1.042034e+00 2.648276e+00 -3.788351e-02 1.437790e-02 2.648586e+00 | |
654 | - Transition dipole moment: 0 -> 44 -9.490343e-02 -6.295306e-02 -2.287321e-01 2.555154e-01 -2.412205e-01 -1.600108e-01 -5.813790e-01 6.494554e-01 | |
655 | - Transition dipole moment: 0 -> 45 -1.056278e-01 -2.092440e-01 5.069894e-02 2.398139e-01 -2.684792e-01 -5.318454e-01 1.288639e-01 6.095462e-01 | |
656 | - Transition dipole moment: 0 -> 46 4.262376e-02 7.065678e-03 -1.549567e-02 4.590016e-02 1.083388e-01 1.795917e-02 -3.938606e-02 1.166666e-01 | |
657 | - Transition dipole moment: 0 -> 47 -7.872122e-01 3.167768e-02 1.465751e-02 7.879856e-01 -2.000894e+00 8.051664e-02 3.725568e-02 2.002860e+00 | |
658 | - Transition dipole moment: 0 -> 48 1.336909e-01 -7.848107e-03 -1.363686e-02 1.346136e-01 3.398085e-01 -1.994790e-02 -3.466144e-02 3.421537e-01 | |
659 | - Transition dipole moment: 0 -> 49 -4.409849e-02 1.991879e-02 -5.459778e-03 4.869543e-02 -1.120872e-01 5.062852e-02 -1.387737e-02 1.237714e-01 | |
660 | - | |
661 | - | |
662 | - Elapsed time(omp) for the CIS = 0.141730[s]. | |
610 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
611 | + Transition dipole moment: 0 -> 1 -9.500629e-02 -1.019393e-01 -7.715642e-02 1.592826e-01 -2.414820e-01 -2.591040e-01 -1.961121e-01 4.048560e-01 4.564009e-03 | |
612 | + Transition dipole moment: 0 -> 2 -7.211196e-02 -1.517750e-01 -1.323678e+00 1.334301e+00 -1.832903e-01 -3.857736e-01 -3.364455e+00 3.391456e+00 3.399705e-01 | |
613 | + Transition dipole moment: 0 -> 3 -1.447850e-01 -1.330912e+00 1.344386e-01 1.345497e+00 -3.680068e-01 -3.382841e+00 3.417088e-01 3.419913e+00 3.490553e-01 | |
614 | + Transition dipole moment: 0 -> 4 -6.557239e-03 -5.887546e-02 -1.984621e-01 2.071148e-01 -1.666684e-02 -1.496465e-01 -5.044405e-01 5.264334e-01 8.419817e-03 | |
615 | + Transition dipole moment: 0 -> 5 -6.549123e-02 -1.964711e-02 -1.516025e-01 1.663082e-01 -1.664621e-01 -4.993798e-02 -3.853351e-01 4.227134e-01 5.476193e-03 | |
616 | + Transition dipole moment: 0 -> 6 5.544363e-03 -2.436942e-02 4.906101e-02 5.505989e-02 1.409237e-02 -6.194091e-02 1.247007e-01 1.399483e-01 6.080843e-04 | |
617 | + Transition dipole moment: 0 -> 7 -9.475232e-02 -2.288001e-03 1.482398e-01 1.759496e-01 -2.408364e-01 -5.815520e-03 3.767880e-01 4.472194e-01 6.697572e-03 | |
618 | + Transition dipole moment: 0 -> 8 1.544745e+00 -2.499467e-01 -8.092000e-02 1.566927e+00 3.926352e+00 -6.353012e-01 -2.056782e-01 3.982731e+00 5.322659e-01 | |
619 | + Transition dipole moment: 0 -> 9 -9.188242e-02 -5.875238e-02 -6.923500e-01 7.008871e-01 -2.335419e-01 -1.493337e-01 -1.759778e+00 1.781478e+00 1.102674e-01 | |
620 | + Transition dipole moment: 0 -> 10 -1.551170e-01 -6.384066e-01 4.580449e-02 6.585759e-01 -3.942681e-01 -1.622668e+00 1.164234e-01 1.673933e+00 9.826723e-02 | |
621 | + Transition dipole moment: 0 -> 11 3.566401e-02 1.046600e-01 -6.474439e-02 1.281307e-01 9.064890e-02 2.660193e-01 -1.645639e-01 3.256758e-01 3.760324e-03 | |
622 | + Transition dipole moment: 0 -> 12 -4.317563e-02 -3.681830e-02 -1.947123e-01 2.028117e-01 -1.097415e-01 -9.358280e-02 -4.949093e-01 5.154961e-01 9.534715e-03 | |
623 | + Transition dipole moment: 0 -> 13 -8.015818e-03 1.933822e-02 -6.406290e-02 6.739641e-02 -2.037418e-02 4.915287e-02 -1.628317e-01 1.713046e-01 1.061502e-03 | |
624 | + Transition dipole moment: 0 -> 14 -4.221321e-04 2.208040e-03 -2.657346e-03 3.480679e-03 -1.072953e-03 5.612280e-03 -6.754302e-03 8.847006e-03 2.921558e-06 | |
625 | + Transition dipole moment: 0 -> 15 -2.480954e-03 6.958491e-03 1.343130e-02 1.532891e-02 -6.305958e-03 1.768672e-02 3.413897e-02 3.896222e-02 5.702532e-05 | |
626 | + Transition dipole moment: 0 -> 16 2.409172e-02 -1.048332e-01 -5.915453e-01 6.012456e-01 6.123506e-02 -2.664594e-01 -1.503559e+00 1.528214e+00 9.388012e-02 | |
627 | + Transition dipole moment: 0 -> 17 -8.993332e-03 -6.486703e-01 1.016991e-01 6.566558e-01 -2.285878e-02 -1.648756e+00 2.584934e-01 1.669053e+00 1.133613e-01 | |
628 | + Transition dipole moment: 0 -> 18 2.393755e-02 8.091938e-02 1.685549e-02 8.605266e-02 6.084320e-02 2.056766e-01 4.284239e-02 2.187241e-01 1.980322e-03 | |
629 | + Transition dipole moment: 0 -> 19 8.388618e-02 3.884124e-02 -8.204593e-02 1.236004e-01 2.132174e-01 9.872461e-02 -2.085400e-01 3.141610e-01 4.121414e-03 | |
630 | + Transition dipole moment: 0 -> 20 -3.291840e-02 1.370695e-02 -6.506166e-03 3.624682e-02 -8.367025e-02 3.483959e-02 -1.653703e-02 9.213024e-02 3.551799e-04 | |
631 | + Transition dipole moment: 0 -> 21 3.818283e-01 5.264551e-02 5.105715e-02 3.888074e-01 9.705108e-01 1.338116e-01 1.297744e-01 9.882501e-01 4.172489e-02 | |
632 | + Transition dipole moment: 0 -> 22 -1.809001e-02 5.701674e-03 -1.292145e-02 2.295041e-02 -4.598022e-02 1.449221e-02 -3.284306e-02 5.833414e-02 1.530014e-04 | |
633 | + Transition dipole moment: 0 -> 23 -1.645244e-02 -3.674810e-03 7.860825e-03 1.860053e-02 -4.181794e-02 -9.340438e-03 1.998023e-02 4.727783e-02 1.011111e-04 | |
634 | + Transition dipole moment: 0 -> 24 -4.449829e-03 1.740536e-02 -7.023282e-02 7.249412e-02 -1.131034e-02 4.424003e-02 -1.785141e-01 1.842617e-01 1.633893e-03 | |
635 | + Transition dipole moment: 0 -> 25 2.544195e-04 -3.282357e-02 6.624378e-02 7.393031e-02 6.466701e-04 -8.342922e-02 1.683749e-01 1.879121e-01 1.714102e-03 | |
636 | + Transition dipole moment: 0 -> 26 2.324666e-03 -8.023411e-02 2.418022e-02 8.383078e-02 5.908714e-03 -2.039348e-01 6.146001e-02 2.130766e-01 2.216994e-03 | |
637 | + Transition dipole moment: 0 -> 27 3.490228e-03 1.245223e-01 3.415292e-02 1.291681e-01 8.871276e-03 3.165042e-01 8.680807e-02 3.283127e-01 5.288649e-03 | |
638 | + Transition dipole moment: 0 -> 28 -4.794423e-02 2.250254e-01 7.107878e-01 7.470973e-01 -1.218621e-01 5.719576e-01 1.806643e+00 1.898932e+00 1.783259e-01 | |
639 | + Transition dipole moment: 0 -> 29 -5.493526e-02 5.941982e-01 -2.249876e-01 6.377373e-01 -1.396315e-01 1.510302e+00 -5.718615e-01 1.620967e+00 1.309821e-01 | |
640 | + Transition dipole moment: 0 -> 30 1.493815e-01 2.378767e-01 1.494170e-01 3.181597e-01 3.796900e-01 6.046223e-01 3.797803e-01 8.086815e-01 3.297216e-02 | |
641 | + Transition dipole moment: 0 -> 31 -1.831286e-02 2.517123e-02 5.460952e-02 6.285819e-02 -4.654665e-02 6.397890e-02 1.388036e-01 1.597696e-01 1.295125e-03 | |
642 | + Transition dipole moment: 0 -> 32 1.283127e-02 -5.841736e-02 -2.326308e-02 6.417476e-02 3.261384e-02 -1.484821e-01 -5.912886e-02 1.631160e-01 1.353944e-03 | |
643 | + Transition dipole moment: 0 -> 33 -6.581463e-03 -1.767506e-01 9.715903e-02 2.018018e-01 -1.672841e-02 -4.492553e-01 2.469537e-01 5.129291e-01 1.349566e-02 | |
644 | + Transition dipole moment: 0 -> 34 1.871994e-02 3.071297e-01 -1.289803e-01 3.336390e-01 4.758136e-02 7.806460e-01 -3.278353e-01 8.480260e-01 3.741166e-02 | |
645 | + Transition dipole moment: 0 -> 35 -1.023493e-02 -8.825009e-02 -2.462028e-01 2.617416e-01 -2.601460e-02 -2.243094e-01 -6.257853e-01 6.652809e-01 2.309589e-02 | |
646 | + Transition dipole moment: 0 -> 36 7.968680e-02 2.445597e-03 1.516432e-03 7.973874e-02 2.025437e-01 6.216089e-03 3.854387e-03 2.026757e-01 3.018803e-03 | |
647 | + Transition dipole moment: 0 -> 37 -1.134560e-02 -1.027945e-03 7.870803e-03 1.384662e-02 -2.883764e-02 -2.612776e-03 2.000559e-02 3.519460e-02 9.176892e-05 | |
648 | + Transition dipole moment: 0 -> 38 1.119224e-01 6.096523e-03 -4.844956e-03 1.121930e-01 2.844784e-01 1.549582e-02 -1.231465e-02 2.851662e-01 6.041094e-03 | |
649 | + Transition dipole moment: 0 -> 39 1.081303e+00 -2.759982e-02 -1.009699e-02 1.081703e+00 2.748400e+00 -7.015175e-02 -2.566400e-02 2.749415e+00 5.699556e-01 | |
650 | + Transition dipole moment: 0 -> 40 5.431933e-02 1.456002e-03 1.096069e-02 5.543326e-02 1.380660e-01 3.700789e-03 2.785929e-02 1.408973e-01 1.532320e-03 | |
651 | + Transition dipole moment: 0 -> 41 1.087410e-01 -6.240039e-03 -1.745014e-03 1.089339e-01 2.763922e-01 -1.586060e-02 -4.435385e-03 2.768824e-01 5.935158e-03 | |
652 | + Transition dipole moment: 0 -> 42 -3.900937e-02 6.581413e-03 1.364236e-03 3.958418e-02 -9.915195e-02 1.672829e-02 3.467543e-03 1.006130e-01 7.840328e-04 | |
653 | + Transition dipole moment: 0 -> 43 1.041912e+00 -1.490452e-02 5.656700e-03 1.042034e+00 2.648276e+00 -3.788351e-02 1.437790e-02 2.648586e+00 8.043063e-01 | |
654 | + Transition dipole moment: 0 -> 44 -9.490343e-02 -6.295306e-02 -2.287321e-01 2.555154e-01 -2.412205e-01 -1.600108e-01 -5.813790e-01 6.494554e-01 5.020920e-02 | |
655 | + Transition dipole moment: 0 -> 45 -1.056278e-01 -2.092440e-01 5.069894e-02 2.398139e-01 -2.684792e-01 -5.318454e-01 1.288639e-01 6.095462e-01 4.434236e-02 | |
656 | + Transition dipole moment: 0 -> 46 4.262376e-02 7.065678e-03 -1.549567e-02 4.590016e-02 1.083388e-01 1.795917e-02 -3.938606e-02 1.166666e-01 1.638767e-03 | |
657 | + Transition dipole moment: 0 -> 47 -7.872122e-01 3.167768e-02 1.465751e-02 7.879856e-01 -2.000894e+00 8.051664e-02 3.725568e-02 2.002860e+00 4.866071e-01 | |
658 | + Transition dipole moment: 0 -> 48 1.336909e-01 -7.848107e-03 -1.363686e-02 1.346136e-01 3.398085e-01 -1.994790e-02 -3.466144e-02 3.421537e-01 1.427472e-02 | |
659 | + Transition dipole moment: 0 -> 49 -4.409849e-02 1.991879e-02 -5.459778e-03 4.869543e-02 -1.120872e-01 5.062852e-02 -1.387737e-02 1.237714e-01 1.872893e-03 | |
660 | + | |
661 | + | |
662 | + Elapsed time(omp) for the CIS = 0.033669[s]. | |
663 | 663 | ********** DONE: PM3-CIS ********** |
664 | 664 | |
665 | 665 |
@@ -744,13 +744,13 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end | | ||
744 | 744 | Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 |
745 | 745 | Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 |
746 | 746 | |
747 | - Elapsed time(omp) for the SCF = 0.076034[s]. | |
747 | + Elapsed time(omp) for the SCF = 0.005479[s]. | |
748 | 748 | ********** DONE: PM3-SCF ********** |
749 | 749 | |
750 | 750 | |
751 | 751 | ********** START: PM3-CIS ********** |
752 | 752 | ----------- START: Calculation of the CIS matrix ----------- |
753 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.114697[s]. | |
753 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.026877[s]. | |
754 | 754 | ----------- DONE: Calculation of the CIS matrix ----------- |
755 | 755 | |
756 | 756 | ====== START: Direct-CIS ===== |
@@ -913,59 +913,59 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end | | ||
913 | 913 | Electronic dipole moment: 48 8.071540e-02 2.210674e-02 -3.685638e-02 9.144439e-02 2.051581e-01 5.618973e-02 -9.367959e-02 2.324285e-01 |
914 | 914 | Electronic dipole moment: 49 -7.021766e-02 5.391778e-02 6.854983e-03 8.879548e-02 -1.784755e-01 1.370454e-01 1.742363e-02 2.256957e-01 |
915 | 915 | |
916 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
917 | - Transition dipole moment: 0 -> 1 -9.532306e-02 -1.088643e-01 -1.083953e-01 1.807968e-01 -2.422871e-01 -2.767056e-01 -2.755135e-01 4.595397e-01 | |
918 | - Transition dipole moment: 0 -> 2 -1.231737e-01 -3.692097e-01 -1.290998e+00 1.348393e+00 -3.130764e-01 -9.384377e-01 -3.281391e+00 3.427274e+00 | |
919 | - Transition dipole moment: 0 -> 3 1.461383e-01 1.281068e+00 -3.354970e-01 1.332310e+00 3.714466e-01 3.256150e+00 -8.527484e-01 3.386394e+00 | |
920 | - Transition dipole moment: 0 -> 4 1.475049e-03 -7.859381e-02 2.119134e-01 2.260231e-01 3.749201e-03 -1.997656e-01 5.386302e-01 5.744936e-01 | |
921 | - Transition dipole moment: 0 -> 5 7.425876e-02 1.157567e-02 1.785448e-01 1.937179e-01 1.887470e-01 2.942241e-02 4.538158e-01 4.923818e-01 | |
922 | - Transition dipole moment: 0 -> 6 1.668752e-02 -4.137240e-02 5.781696e-02 7.302704e-02 4.241546e-02 -1.051582e-01 1.469561e-01 1.856163e-01 | |
923 | - Transition dipole moment: 0 -> 7 -3.255059e-02 -2.436809e-02 1.525295e-01 1.578562e-01 -8.273536e-02 -6.193753e-02 3.876913e-01 4.012306e-01 | |
924 | - Transition dipole moment: 0 -> 8 1.532828e+00 -2.885260e-01 -1.403891e-01 1.566052e+00 3.896060e+00 -7.333600e-01 -3.568336e-01 3.980507e+00 | |
925 | - Transition dipole moment: 0 -> 9 -1.732721e-01 -1.784647e-01 -6.655901e-01 7.105512e-01 -4.404137e-01 -4.536122e-01 -1.691762e+00 1.806041e+00 | |
926 | - Transition dipole moment: 0 -> 10 -1.469033e-01 -5.849453e-01 1.784660e-01 6.289608e-01 -3.733910e-01 -1.486783e+00 4.536154e-01 1.598659e+00 | |
927 | - Transition dipole moment: 0 -> 11 6.161218e-02 1.599387e-01 -7.470961e-02 1.869705e-01 1.566026e-01 4.065236e-01 -1.898929e-01 4.752317e-01 | |
928 | - Transition dipole moment: 0 -> 12 -5.737456e-02 -6.417104e-02 -2.023977e-01 2.199422e-01 -1.458316e-01 -1.631065e-01 -5.144437e-01 5.590375e-01 | |
929 | - Transition dipole moment: 0 -> 13 1.281918e-02 -3.162007e-02 8.079245e-02 8.770165e-02 3.258310e-02 -8.037021e-02 2.053540e-01 2.229154e-01 | |
930 | - Transition dipole moment: 0 -> 14 5.063421e-03 1.341957e-02 -1.928419e-03 1.447211e-02 1.286993e-02 3.410915e-02 -4.901552e-03 3.678443e-02 | |
931 | - Transition dipole moment: 0 -> 15 3.610845e-05 1.677386e-03 -7.395263e-03 7.583195e-03 9.177854e-05 4.263491e-03 -1.879689e-02 1.927456e-02 | |
932 | - Transition dipole moment: 0 -> 16 3.057133e-02 -1.644240e-01 -5.760077e-01 5.997956e-01 7.770459e-02 -4.179243e-01 -1.464066e+00 1.524529e+00 | |
933 | - Transition dipole moment: 0 -> 17 -3.957489e-03 -6.410406e-01 1.631055e-01 6.614772e-01 -1.005894e-02 -1.629363e+00 4.145729e-01 1.681308e+00 | |
934 | - Transition dipole moment: 0 -> 18 -1.561901e-02 2.467302e-02 -6.714909e-03 2.996333e-02 -3.969958e-02 6.271256e-02 -1.706760e-02 7.615921e-02 | |
935 | - Transition dipole moment: 0 -> 19 9.114800e-02 7.464283e-02 -7.058594e-02 1.373386e-01 2.316752e-01 1.897232e-01 -1.794116e-01 3.490799e-01 | |
936 | - Transition dipole moment: 0 -> 20 -5.302008e-02 1.601576e-02 2.570203e-02 6.105921e-02 -1.347636e-01 4.070800e-02 6.532805e-02 1.551971e-01 | |
937 | - Transition dipole moment: 0 -> 21 3.853209e-01 6.994536e-02 6.894295e-02 3.976402e-01 9.793883e-01 1.777834e-01 1.752355e-01 1.010701e+00 | |
938 | - Transition dipole moment: 0 -> 22 -3.072552e-02 9.892285e-03 -1.968510e-03 3.233868e-02 -7.809651e-02 2.514369e-02 -5.003455e-03 8.219674e-02 | |
939 | - Transition dipole moment: 0 -> 23 -1.995757e-02 -3.437848e-03 1.055194e-02 2.283565e-02 -5.072708e-02 -8.738140e-03 2.682036e-02 5.804243e-02 | |
940 | - Transition dipole moment: 0 -> 24 8.761159e-04 -2.291716e-02 -1.432396e-01 1.450639e-01 2.226865e-03 -5.824962e-02 -3.640787e-01 3.687157e-01 | |
941 | - Transition dipole moment: 0 -> 25 1.062920e-03 -4.439423e-02 1.225255e-01 1.303245e-01 2.701674e-03 -1.128389e-01 3.114288e-01 3.312519e-01 | |
942 | - Transition dipole moment: 0 -> 26 1.207139e-02 -1.264587e-01 -8.480934e-02 1.527421e-01 3.068242e-02 -3.214259e-01 -2.155639e-01 3.882316e-01 | |
943 | - Transition dipole moment: 0 -> 27 1.910036e-03 1.161655e-01 1.142091e-01 1.629165e-01 4.854828e-03 2.952633e-01 2.902907e-01 4.140926e-01 | |
944 | - Transition dipole moment: 0 -> 28 -5.907013e-02 2.957425e-01 6.553586e-01 7.214207e-01 -1.501413e-01 7.517026e-01 1.665756e+00 1.833669e+00 | |
945 | - Transition dipole moment: 0 -> 29 -3.328460e-02 5.562263e-01 -3.024115e-01 6.339939e-01 -8.460102e-02 1.413786e+00 -7.686536e-01 1.611452e+00 | |
946 | - Transition dipole moment: 0 -> 30 1.515817e-01 1.877825e-01 1.860171e-01 3.046992e-01 3.852822e-01 4.772955e-01 4.728085e-01 7.744684e-01 | |
947 | - Transition dipole moment: 0 -> 31 1.116537e-02 1.019461e-02 -7.133071e-02 7.291547e-02 2.837955e-02 2.591212e-02 -1.813046e-01 1.853327e-01 | |
948 | - Transition dipole moment: 0 -> 32 -2.458513e-02 -3.993261e-02 8.211026e-02 9.455758e-02 -6.248917e-02 -1.014986e-01 2.087035e-01 2.403414e-01 | |
949 | - Transition dipole moment: 0 -> 33 -5.825058e-03 -2.085107e-01 1.124989e-01 2.369951e-01 -1.480582e-02 -5.299815e-01 2.859438e-01 6.023815e-01 | |
950 | - Transition dipole moment: 0 -> 34 1.472073e-02 3.292476e-01 -1.023025e-01 3.450891e-01 3.741636e-02 8.368640e-01 -2.600272e-01 8.771291e-01 | |
951 | - Transition dipole moment: 0 -> 35 1.057005e-02 6.876951e-02 2.465553e-01 2.561845e-01 2.686640e-02 1.747947e-01 6.266813e-01 6.511562e-01 | |
952 | - Transition dipole moment: 0 -> 36 -7.157960e-02 -3.457936e-03 -1.676255e-04 7.166327e-02 -1.819372e-01 -8.789198e-03 -4.260617e-04 1.821499e-01 | |
953 | - Transition dipole moment: 0 -> 37 -3.118518e-02 2.529122e-03 6.439595e-03 3.194339e-02 -7.926484e-02 6.428388e-03 1.636782e-02 8.119202e-02 | |
954 | - Transition dipole moment: 0 -> 38 9.626671e-02 7.499510e-03 -4.736642e-03 9.667450e-02 2.446856e-01 1.906186e-02 -1.203935e-02 2.457221e-01 | |
955 | - Transition dipole moment: 0 -> 39 1.071551e+00 -3.396129e-02 -1.230870e-02 1.072160e+00 2.723612e+00 -8.632099e-02 -3.128561e-02 2.725159e+00 | |
956 | - Transition dipole moment: 0 -> 40 -9.932406e-02 -3.569555e-03 -1.206705e-02 1.001181e-01 -2.524566e-01 -9.072906e-03 -3.067139e-02 2.544748e-01 | |
957 | - Transition dipole moment: 0 -> 41 9.034633e-02 -4.567090e-03 -1.956419e-03 9.048284e-02 2.296375e-01 -1.160839e-02 -4.972722e-03 2.299845e-01 | |
958 | - Transition dipole moment: 0 -> 42 -6.175296e-02 9.588050e-03 1.793532e-03 6.251860e-02 -1.569604e-01 2.437040e-02 4.558704e-03 1.589065e-01 | |
959 | - Transition dipole moment: 0 -> 43 1.037253e+00 -1.431402e-02 7.615476e-03 1.037380e+00 2.636436e+00 -3.638263e-02 1.935661e-02 2.636758e+00 | |
960 | - Transition dipole moment: 0 -> 44 -1.416336e-01 -8.973329e-02 -2.261826e-01 2.815506e-01 -3.599968e-01 -2.280793e-01 -5.748990e-01 7.156303e-01 | |
961 | - Transition dipole moment: 0 -> 45 -1.027764e-01 -1.980451e-01 8.124192e-02 2.374555e-01 -2.612315e-01 -5.033806e-01 2.064964e-01 6.035517e-01 | |
962 | - Transition dipole moment: 0 -> 46 5.812721e-02 -7.770536e-03 -2.587930e-02 6.410063e-02 1.477447e-01 -1.975074e-02 -6.577862e-02 1.629276e-01 | |
963 | - Transition dipole moment: 0 -> 47 -7.676772e-01 3.898727e-02 1.524206e-02 7.688177e-01 -1.951241e+00 9.909577e-02 3.874145e-02 1.954140e+00 | |
964 | - Transition dipole moment: 0 -> 48 -1.889892e-01 8.120308e-03 2.339171e-02 1.906044e-01 -4.803627e-01 2.063977e-02 5.945581e-02 4.844681e-01 | |
965 | - Transition dipole moment: 0 -> 49 -2.761028e-02 1.912675e-02 -1.578978e-03 3.362519e-02 -7.017836e-02 4.861535e-02 -4.013362e-03 8.546673e-02 | |
966 | - | |
967 | - | |
968 | - Elapsed time(omp) for the CIS = 0.143661[s]. | |
916 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
917 | + Transition dipole moment: 0 -> 1 -9.532306e-02 -1.088643e-01 -1.083953e-01 1.807968e-01 -2.422871e-01 -2.767056e-01 -2.755135e-01 4.595397e-01 5.871138e-03 | |
918 | + Transition dipole moment: 0 -> 2 -1.231737e-01 -3.692097e-01 -1.290998e+00 1.348393e+00 -3.130764e-01 -9.384377e-01 -3.281391e+00 3.427274e+00 3.469737e-01 | |
919 | + Transition dipole moment: 0 -> 3 1.461383e-01 1.281068e+00 -3.354970e-01 1.332310e+00 3.714466e-01 3.256150e+00 -8.527484e-01 3.386394e+00 3.418032e-01 | |
920 | + Transition dipole moment: 0 -> 4 1.475049e-03 -7.859381e-02 2.119134e-01 2.260231e-01 3.749201e-03 -1.997656e-01 5.386302e-01 5.744936e-01 9.975226e-03 | |
921 | + Transition dipole moment: 0 -> 5 7.425876e-02 1.157567e-02 1.785448e-01 1.937179e-01 1.887470e-01 2.942241e-02 4.538158e-01 4.923818e-01 7.435141e-03 | |
922 | + Transition dipole moment: 0 -> 6 1.668752e-02 -4.137240e-02 5.781696e-02 7.302704e-02 4.241546e-02 -1.051582e-01 1.469561e-01 1.856163e-01 1.069063e-03 | |
923 | + Transition dipole moment: 0 -> 7 -3.255059e-02 -2.436809e-02 1.525295e-01 1.578562e-01 -8.273536e-02 -6.193753e-02 3.876913e-01 4.012306e-01 5.379333e-03 | |
924 | + Transition dipole moment: 0 -> 8 1.532828e+00 -2.885260e-01 -1.403891e-01 1.566052e+00 3.896060e+00 -7.333600e-01 -3.568336e-01 3.980507e+00 5.309107e-01 | |
925 | + Transition dipole moment: 0 -> 9 -1.732721e-01 -1.784647e-01 -6.655901e-01 7.105512e-01 -4.404137e-01 -4.536122e-01 -1.691762e+00 1.806041e+00 1.132249e-01 | |
926 | + Transition dipole moment: 0 -> 10 -1.469033e-01 -5.849453e-01 1.784660e-01 6.289608e-01 -3.733910e-01 -1.486783e+00 4.536154e-01 1.598659e+00 8.946700e-02 | |
927 | + Transition dipole moment: 0 -> 11 6.161218e-02 1.599387e-01 -7.470961e-02 1.869705e-01 1.566026e-01 4.065236e-01 -1.898929e-01 4.752317e-01 7.978487e-03 | |
928 | + Transition dipole moment: 0 -> 12 -5.737456e-02 -6.417104e-02 -2.023977e-01 2.199422e-01 -1.458316e-01 -1.631065e-01 -5.144437e-01 5.590375e-01 1.121230e-02 | |
929 | + Transition dipole moment: 0 -> 13 1.281918e-02 -3.162007e-02 8.079245e-02 8.770165e-02 3.258310e-02 -8.037021e-02 2.053540e-01 2.229154e-01 1.794530e-03 | |
930 | + Transition dipole moment: 0 -> 14 5.063421e-03 1.341957e-02 -1.928419e-03 1.447211e-02 1.286993e-02 3.410915e-02 -4.901552e-03 3.678443e-02 5.037314e-05 | |
931 | + Transition dipole moment: 0 -> 15 3.610845e-05 1.677386e-03 -7.395263e-03 7.583195e-03 9.177854e-05 4.263491e-03 -1.879689e-02 1.927456e-02 1.393850e-05 | |
932 | + Transition dipole moment: 0 -> 16 3.057133e-02 -1.644240e-01 -5.760077e-01 5.997956e-01 7.770459e-02 -4.179243e-01 -1.464066e+00 1.524529e+00 9.317317e-02 | |
933 | + Transition dipole moment: 0 -> 17 -3.957489e-03 -6.410406e-01 1.631055e-01 6.614772e-01 -1.005894e-02 -1.629363e+00 4.145729e-01 1.681308e+00 1.148450e-01 | |
934 | + Transition dipole moment: 0 -> 18 -1.561901e-02 2.467302e-02 -6.714909e-03 2.996333e-02 -3.969958e-02 6.271256e-02 -1.706760e-02 7.615921e-02 2.390408e-04 | |
935 | + Transition dipole moment: 0 -> 19 9.114800e-02 7.464283e-02 -7.058594e-02 1.373386e-01 2.316752e-01 1.897232e-01 -1.794116e-01 3.490799e-01 5.078095e-03 | |
936 | + Transition dipole moment: 0 -> 20 -5.302008e-02 1.601576e-02 2.570203e-02 6.105921e-02 -1.347636e-01 4.070800e-02 6.532805e-02 1.551971e-01 1.005897e-03 | |
937 | + Transition dipole moment: 0 -> 21 3.853209e-01 6.994536e-02 6.894295e-02 3.976402e-01 9.793883e-01 1.777834e-01 1.752355e-01 1.010701e+00 4.350835e-02 | |
938 | + Transition dipole moment: 0 -> 22 -3.072552e-02 9.892285e-03 -1.968510e-03 3.233868e-02 -7.809651e-02 2.514369e-02 -5.003455e-03 8.219674e-02 3.042261e-04 | |
939 | + Transition dipole moment: 0 -> 23 -1.995757e-02 -3.437848e-03 1.055194e-02 2.283565e-02 -5.072708e-02 -8.738140e-03 2.682036e-02 5.804243e-02 1.522358e-04 | |
940 | + Transition dipole moment: 0 -> 24 8.761159e-04 -2.291716e-02 -1.432396e-01 1.450639e-01 2.226865e-03 -5.824962e-02 -3.640787e-01 3.687157e-01 6.529824e-03 | |
941 | + Transition dipole moment: 0 -> 25 1.062920e-03 -4.439423e-02 1.225255e-01 1.303245e-01 2.701674e-03 -1.128389e-01 3.114288e-01 3.312519e-01 5.315032e-03 | |
942 | + Transition dipole moment: 0 -> 26 1.207139e-02 -1.264587e-01 -8.480934e-02 1.527421e-01 3.068242e-02 -3.214259e-01 -2.155639e-01 3.882316e-01 7.357699e-03 | |
943 | + Transition dipole moment: 0 -> 27 1.910036e-03 1.161655e-01 1.142091e-01 1.629165e-01 4.854828e-03 2.952633e-01 2.902907e-01 4.140926e-01 8.400198e-03 | |
944 | + Transition dipole moment: 0 -> 28 -5.907013e-02 2.957425e-01 6.553586e-01 7.214207e-01 -1.501413e-01 7.517026e-01 1.665756e+00 1.833669e+00 1.658643e-01 | |
945 | + Transition dipole moment: 0 -> 29 -3.328460e-02 5.562263e-01 -3.024115e-01 6.339939e-01 -8.460102e-02 1.413786e+00 -7.686536e-01 1.611452e+00 1.292431e-01 | |
946 | + Transition dipole moment: 0 -> 30 1.515817e-01 1.877825e-01 1.860171e-01 3.046992e-01 3.852822e-01 4.772955e-01 4.728085e-01 7.744684e-01 3.023321e-02 | |
947 | + Transition dipole moment: 0 -> 31 1.116537e-02 1.019461e-02 -7.133071e-02 7.291547e-02 2.837955e-02 2.591212e-02 -1.813046e-01 1.853327e-01 1.741940e-03 | |
948 | + Transition dipole moment: 0 -> 32 -2.458513e-02 -3.993261e-02 8.211026e-02 9.455758e-02 -6.248917e-02 -1.014986e-01 2.087035e-01 2.403414e-01 2.932769e-03 | |
949 | + Transition dipole moment: 0 -> 33 -5.825058e-03 -2.085107e-01 1.124989e-01 2.369951e-01 -1.480582e-02 -5.299815e-01 2.859438e-01 6.023815e-01 1.861034e-02 | |
950 | + Transition dipole moment: 0 -> 34 1.472073e-02 3.292476e-01 -1.023025e-01 3.450891e-01 3.741636e-02 8.368640e-01 -2.600272e-01 8.771291e-01 3.998374e-02 | |
951 | + Transition dipole moment: 0 -> 35 1.057005e-02 6.876951e-02 2.465553e-01 2.561845e-01 2.686640e-02 1.747947e-01 6.266813e-01 6.511562e-01 2.213196e-02 | |
952 | + Transition dipole moment: 0 -> 36 -7.157960e-02 -3.457936e-03 -1.676255e-04 7.166327e-02 -1.819372e-01 -8.789198e-03 -4.260617e-04 1.821499e-01 2.432134e-03 | |
953 | + Transition dipole moment: 0 -> 37 -3.118518e-02 2.529122e-03 6.439595e-03 3.194339e-02 -7.926484e-02 6.428388e-03 1.636782e-02 8.119202e-02 4.869872e-04 | |
954 | + Transition dipole moment: 0 -> 38 9.626671e-02 7.499510e-03 -4.736642e-03 9.667450e-02 2.446856e-01 1.906186e-02 -1.203935e-02 2.457221e-01 4.472872e-03 | |
955 | + Transition dipole moment: 0 -> 39 1.071551e+00 -3.396129e-02 -1.230870e-02 1.072160e+00 2.723612e+00 -8.632099e-02 -3.128561e-02 2.725159e+00 5.580003e-01 | |
956 | + Transition dipole moment: 0 -> 40 -9.932406e-02 -3.569555e-03 -1.206705e-02 1.001181e-01 -2.524566e-01 -9.072906e-03 -3.067139e-02 2.544748e-01 4.982286e-03 | |
957 | + Transition dipole moment: 0 -> 41 9.034633e-02 -4.567090e-03 -1.956419e-03 9.048284e-02 2.296375e-01 -1.160839e-02 -4.972722e-03 2.299845e-01 4.083650e-03 | |
958 | + Transition dipole moment: 0 -> 42 -6.175296e-02 9.588050e-03 1.793532e-03 6.251860e-02 -1.569604e-01 2.437040e-02 4.558704e-03 1.589065e-01 1.950725e-03 | |
959 | + Transition dipole moment: 0 -> 43 1.037253e+00 -1.431402e-02 7.615476e-03 1.037380e+00 2.636436e+00 -3.638263e-02 1.935661e-02 2.636758e+00 7.963578e-01 | |
960 | + Transition dipole moment: 0 -> 44 -1.416336e-01 -8.973329e-02 -2.261826e-01 2.815506e-01 -3.599968e-01 -2.280793e-01 -5.748990e-01 7.156303e-01 6.086393e-02 | |
961 | + Transition dipole moment: 0 -> 45 -1.027764e-01 -1.980451e-01 8.124192e-02 2.374555e-01 -2.612315e-01 -5.033806e-01 2.064964e-01 6.035517e-01 4.342900e-02 | |
962 | + Transition dipole moment: 0 -> 46 5.812721e-02 -7.770536e-03 -2.587930e-02 6.410063e-02 1.477447e-01 -1.975074e-02 -6.577862e-02 1.629276e-01 3.190228e-03 | |
963 | + Transition dipole moment: 0 -> 47 -7.676772e-01 3.898727e-02 1.524206e-02 7.688177e-01 -1.951241e+00 9.909577e-02 3.874145e-02 1.954140e+00 4.625261e-01 | |
964 | + Transition dipole moment: 0 -> 48 -1.889892e-01 8.120308e-03 2.339171e-02 1.906044e-01 -4.803627e-01 2.063977e-02 5.945581e-02 4.844681e-01 2.859378e-02 | |
965 | + Transition dipole moment: 0 -> 49 -2.761028e-02 1.912675e-02 -1.578978e-03 3.362519e-02 -7.017836e-02 4.861535e-02 -4.013362e-03 8.546673e-02 8.920611e-04 | |
966 | + | |
967 | + | |
968 | + Elapsed time(omp) for the CIS = 0.033195[s]. | |
969 | 969 | ********** DONE: PM3-CIS ********** |
970 | 970 | |
971 | 971 |
@@ -1050,13 +1050,13 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end | | ||
1050 | 1050 | Mulliken charge(SCF): 0 6 H 1.000000e+00 3.939960e-02 |
1051 | 1051 | Mulliken charge(SCF): 0 7 H 1.000000e+00 4.004658e-02 |
1052 | 1052 | |
1053 | - Elapsed time(omp) for the SCF = 0.076042[s]. | |
1053 | + Elapsed time(omp) for the SCF = 0.005469[s]. | |
1054 | 1054 | ********** DONE: PM3-SCF ********** |
1055 | 1055 | |
1056 | 1056 | |
1057 | 1057 | ********** START: PM3-CIS ********** |
1058 | 1058 | ----------- START: Calculation of the CIS matrix ----------- |
1059 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.113880[s]. | |
1059 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.026873[s]. | |
1060 | 1060 | ----------- DONE: Calculation of the CIS matrix ----------- |
1061 | 1061 | |
1062 | 1062 | ====== START: Direct-CIS ===== |
@@ -1219,59 +1219,59 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end | | ||
1219 | 1219 | Electronic dipole moment: 48 -1.733942e-02 6.465103e-02 -7.788089e-02 1.026930e-01 -4.407243e-02 1.643266e-01 -1.979535e-01 2.610195e-01 |
1220 | 1220 | Electronic dipole moment: 49 -2.337750e-01 8.569886e-02 -4.756004e-02 2.534897e-01 -5.941970e-01 2.178248e-01 -1.208856e-01 6.443066e-01 |
1221 | 1221 | |
1222 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
1223 | - Transition dipole moment: 0 -> 1 -1.268436e-01 -1.770703e-01 -2.089537e-01 3.018358e-01 -3.224043e-01 -4.500678e-01 -5.311075e-01 7.671902e-01 | |
1224 | - Transition dipole moment: 0 -> 2 1.418314e-01 2.858833e-01 1.255484e+00 1.295409e+00 3.604995e-01 7.266429e-01 3.191123e+00 3.292603e+00 | |
1225 | - Transition dipole moment: 0 -> 3 1.616426e-01 1.308734e+00 -2.028941e-01 1.334196e+00 4.108545e-01 3.326470e+00 -5.157055e-01 3.391188e+00 | |
1226 | - Transition dipole moment: 0 -> 4 5.694020e-04 -8.636656e-02 4.444237e-01 4.527383e-01 1.447276e-03 -2.195219e-01 1.129613e+00 1.150746e+00 | |
1227 | - Transition dipole moment: 0 -> 5 -7.586120e-02 3.741484e-03 -2.119996e-01 2.251949e-01 -1.928200e-01 9.509905e-03 -5.388493e-01 5.723884e-01 | |
1228 | - Transition dipole moment: 0 -> 6 1.681614e-02 -4.954648e-02 4.770524e-02 7.080555e-02 4.274236e-02 -1.259346e-01 1.212547e-01 1.799698e-01 | |
1229 | - Transition dipole moment: 0 -> 7 -5.399124e-02 6.274193e-03 1.396042e-01 1.498124e-01 -1.372321e-01 1.594741e-02 3.548386e-01 3.807852e-01 | |
1230 | - Transition dipole moment: 0 -> 8 1.519573e+00 -2.937438e-01 -1.756177e-01 1.557636e+00 3.862370e+00 -7.466224e-01 -4.463758e-01 3.959115e+00 | |
1231 | - Transition dipole moment: 0 -> 9 -2.261422e-01 -1.392726e-01 -6.660269e-01 7.170279e-01 -5.747963e-01 -3.539958e-01 -1.692872e+00 1.822503e+00 | |
1232 | - Transition dipole moment: 0 -> 10 -6.297624e-02 -2.706106e-01 1.031623e-02 2.780333e-01 -1.600697e-01 -6.878237e-01 2.622123e-02 7.066904e-01 | |
1233 | - Transition dipole moment: 0 -> 11 1.501987e-01 5.495539e-01 -1.737381e-01 5.956123e-01 3.817671e-01 1.396827e+00 -4.415982e-01 1.513896e+00 | |
1234 | - Transition dipole moment: 0 -> 12 -7.442487e-02 -6.847129e-02 -1.999836e-01 2.241001e-01 -1.891692e-01 -1.740367e-01 -5.083078e-01 5.696056e-01 | |
1235 | - Transition dipole moment: 0 -> 13 -2.679114e-02 2.889520e-02 -1.152526e-01 1.218026e-01 -6.809630e-02 7.344429e-02 -2.929430e-01 3.095913e-01 | |
1236 | - Transition dipole moment: 0 -> 14 1.016754e-02 9.399379e-03 4.673197e-03 1.461389e-02 2.584330e-02 2.389084e-02 1.187809e-02 3.714482e-02 | |
1237 | - Transition dipole moment: 0 -> 15 -2.293436e-03 -2.255162e-03 1.234669e-02 1.275878e-02 -5.829333e-03 -5.732052e-03 3.138216e-02 3.242958e-02 | |
1238 | - Transition dipole moment: 0 -> 16 6.706770e-02 -1.896358e-01 -5.639384e-01 5.987373e-01 1.704691e-01 -4.820061e-01 -1.433389e+00 1.521839e+00 | |
1239 | - Transition dipole moment: 0 -> 17 -1.683567e-03 -6.323429e-01 1.926636e-01 6.610443e-01 -4.279200e-03 -1.607256e+00 4.897021e-01 1.680207e+00 | |
1240 | - Transition dipole moment: 0 -> 18 2.456511e-02 1.119185e-01 9.636945e-02 1.497207e-01 6.243829e-02 2.844686e-01 2.449468e-01 3.805520e-01 | |
1241 | - Transition dipole moment: 0 -> 19 8.590908e-02 7.616313e-02 -8.569673e-02 1.432659e-01 2.183592e-01 1.935874e-01 -2.178194e-01 3.641457e-01 | |
1242 | - Transition dipole moment: 0 -> 20 -5.362966e-02 1.766733e-02 1.929644e-02 5.967099e-02 -1.363130e-01 4.490587e-02 4.904667e-02 1.516686e-01 | |
1243 | - Transition dipole moment: 0 -> 21 3.926749e-01 7.608831e-02 8.989702e-02 4.099567e-01 9.980803e-01 1.933972e-01 2.284955e-01 1.042006e+00 | |
1244 | - Transition dipole moment: 0 -> 22 -2.468667e-02 7.856932e-04 -1.249116e-02 2.767811e-02 -6.274726e-02 1.997033e-03 -3.174937e-02 7.035076e-02 | |
1245 | - Transition dipole moment: 0 -> 23 -2.025652e-02 -1.148744e-02 -6.234495e-04 2.329542e-02 -5.148696e-02 -2.919816e-02 -1.584651e-03 5.921107e-02 | |
1246 | - Transition dipole moment: 0 -> 24 -1.085194e-02 1.998189e-02 -5.380241e-02 5.841010e-02 -2.758289e-02 5.078891e-02 -1.367521e-01 1.484637e-01 | |
1247 | - Transition dipole moment: 0 -> 25 -9.800688e-04 7.193696e-02 1.917226e-01 2.047765e-01 -2.491087e-03 1.828455e-01 4.873102e-01 5.204901e-01 | |
1248 | - Transition dipole moment: 0 -> 26 1.533200e-02 -5.545850e-03 -1.174077e-01 1.185344e-01 3.897006e-02 -1.409615e-02 -2.984207e-01 3.012844e-01 | |
1249 | - Transition dipole moment: 0 -> 27 -5.513432e-02 3.421325e-01 6.379719e-01 7.260183e-01 -1.401375e-01 8.696142e-01 1.621563e+00 1.845355e+00 | |
1250 | - Transition dipole moment: 0 -> 28 -2.750107e-02 -5.509685e-02 2.190575e-01 2.275482e-01 -6.990075e-02 -1.400423e-01 5.567888e-01 5.783699e-01 | |
1251 | - Transition dipole moment: 0 -> 29 -4.242735e-02 5.399895e-01 -2.510797e-01 5.970174e-01 -1.078396e-01 1.372517e+00 -6.381810e-01 1.517467e+00 | |
1252 | - Transition dipole moment: 0 -> 30 1.386473e-01 1.509831e-01 1.691427e-01 2.657597e-01 3.524063e-01 3.837609e-01 4.299178e-01 6.754939e-01 | |
1253 | - Transition dipole moment: 0 -> 31 4.937874e-02 5.248901e-02 1.420723e-01 1.593044e-01 1.255083e-01 1.334138e-01 3.611119e-01 4.049115e-01 | |
1254 | - Transition dipole moment: 0 -> 32 6.578359e-03 -2.845433e-02 -7.762794e-02 8.293986e-02 1.672053e-02 -7.232370e-02 -1.973106e-01 2.108121e-01 | |
1255 | - Transition dipole moment: 0 -> 33 -1.557419e-02 -2.881604e-01 1.314593e-01 3.171127e-01 -3.958564e-02 -7.324307e-01 3.341362e-01 8.060203e-01 | |
1256 | - Transition dipole moment: 0 -> 34 2.224522e-02 3.195415e-01 -1.567640e-01 3.566182e-01 5.654171e-02 8.121936e-01 -3.984545e-01 9.064334e-01 | |
1257 | - Transition dipole moment: 0 -> 35 -2.290343e-02 -1.075452e-01 -2.342177e-01 2.587440e-01 -5.821471e-02 -2.733527e-01 -5.953221e-01 6.576618e-01 | |
1258 | - Transition dipole moment: 0 -> 36 -1.477015e-01 -6.216851e-03 1.281556e-04 1.478324e-01 -3.754199e-01 -1.580166e-02 3.257392e-04 3.757524e-01 | |
1259 | - Transition dipole moment: 0 -> 37 3.638932e-02 3.620231e-03 7.957834e-03 3.742480e-02 9.249244e-02 9.201712e-03 2.022680e-02 9.512437e-02 | |
1260 | - Transition dipole moment: 0 -> 38 1.317215e-01 1.067337e-02 -4.876611e-03 1.322432e-01 3.348029e-01 2.712901e-02 -1.239511e-02 3.361288e-01 | |
1261 | - Transition dipole moment: 0 -> 39 1.039723e+00 -3.120096e-02 -2.153398e-02 1.040414e+00 2.642712e+00 -7.930496e-02 -5.473394e-02 2.644468e+00 | |
1262 | - Transition dipole moment: 0 -> 40 1.423528e-01 1.158076e-03 9.226948e-03 1.426562e-01 3.618248e-01 2.943537e-03 2.345257e-02 3.625960e-01 | |
1263 | - Transition dipole moment: 0 -> 41 1.555768e-01 -1.406144e-02 -3.321678e-03 1.562463e-01 3.954369e-01 -3.574062e-02 -8.442864e-03 3.971386e-01 | |
1264 | - Transition dipole moment: 0 -> 42 5.786989e-03 1.159636e-03 -2.279322e-05 5.902077e-03 1.470906e-02 2.947500e-03 -5.793459e-05 1.500159e-02 | |
1265 | - Transition dipole moment: 0 -> 43 1.037180e+00 -1.106833e-02 1.089173e-02 1.037296e+00 2.636249e+00 -2.813290e-02 2.768403e-02 2.636545e+00 | |
1266 | - Transition dipole moment: 0 -> 44 -1.727292e-01 -1.000248e-01 -2.279591e-01 3.029945e-01 -4.390340e-01 -2.542377e-01 -5.794143e-01 7.701354e-01 | |
1267 | - Transition dipole moment: 0 -> 45 -1.020672e-01 -1.979529e-01 8.377344e-02 2.379518e-01 -2.594290e-01 -5.031463e-01 2.129309e-01 6.048133e-01 | |
1268 | - Transition dipole moment: 0 -> 46 6.643608e-02 1.287077e-03 7.756392e-03 6.689971e-02 1.688637e-01 3.271424e-03 1.971479e-02 1.700421e-01 | |
1269 | - Transition dipole moment: 0 -> 47 -7.724708e-01 4.128707e-02 3.237701e-02 7.742506e-01 -1.963425e+00 1.049413e-01 8.229416e-02 1.967949e+00 | |
1270 | - Transition dipole moment: 0 -> 48 7.824131e-02 -2.259016e-03 -2.423580e-02 8.194010e-02 1.988696e-01 -5.741848e-03 -6.160127e-02 2.082710e-01 | |
1271 | - Transition dipole moment: 0 -> 49 -4.286098e-02 3.045249e-02 5.415262e-04 5.258052e-02 -1.089418e-01 7.740252e-02 1.376423e-03 1.336464e-01 | |
1272 | - | |
1273 | - | |
1274 | - Elapsed time(omp) for the CIS = 0.143535[s]. | |
1222 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
1223 | + Transition dipole moment: 0 -> 1 -1.268436e-01 -1.770703e-01 -2.089537e-01 3.018358e-01 -3.224043e-01 -4.500678e-01 -5.311075e-01 7.671902e-01 1.629304e-02 | |
1224 | + Transition dipole moment: 0 -> 2 1.418314e-01 2.858833e-01 1.255484e+00 1.295409e+00 3.604995e-01 7.266429e-01 3.191123e+00 3.292603e+00 3.173284e-01 | |
1225 | + Transition dipole moment: 0 -> 3 1.616426e-01 1.308734e+00 -2.028941e-01 1.334196e+00 4.108545e-01 3.326470e+00 -5.157055e-01 3.391188e+00 3.428349e-01 | |
1226 | + Transition dipole moment: 0 -> 4 5.694020e-04 -8.636656e-02 4.444237e-01 4.527383e-01 1.447276e-03 -2.195219e-01 1.129613e+00 1.150746e+00 3.978668e-02 | |
1227 | + Transition dipole moment: 0 -> 5 -7.586120e-02 3.741484e-03 -2.119996e-01 2.251949e-01 -1.928200e-01 9.509905e-03 -5.388493e-01 5.723884e-01 1.002995e-02 | |
1228 | + Transition dipole moment: 0 -> 6 1.681614e-02 -4.954648e-02 4.770524e-02 7.080555e-02 4.274236e-02 -1.259346e-01 1.212547e-01 1.799698e-01 1.005321e-03 | |
1229 | + Transition dipole moment: 0 -> 7 -5.399124e-02 6.274193e-03 1.396042e-01 1.498124e-01 -1.372321e-01 1.594741e-02 3.548386e-01 3.807852e-01 4.810107e-03 | |
1230 | + Transition dipole moment: 0 -> 8 1.519573e+00 -2.937438e-01 -1.756177e-01 1.557636e+00 3.862370e+00 -7.466224e-01 -4.463758e-01 3.959115e+00 5.246083e-01 | |
1231 | + Transition dipole moment: 0 -> 9 -2.261422e-01 -1.392726e-01 -6.660269e-01 7.170279e-01 -5.747963e-01 -3.539958e-01 -1.692872e+00 1.822503e+00 1.146778e-01 | |
1232 | + Transition dipole moment: 0 -> 10 -6.297624e-02 -2.706106e-01 1.031623e-02 2.780333e-01 -1.600697e-01 -6.878237e-01 2.622123e-02 7.066904e-01 1.748721e-02 | |
1233 | + Transition dipole moment: 0 -> 11 1.501987e-01 5.495539e-01 -1.737381e-01 5.956123e-01 3.817671e-01 1.396827e+00 -4.415982e-01 1.513896e+00 8.034700e-02 | |
1234 | + Transition dipole moment: 0 -> 12 -7.442487e-02 -6.847129e-02 -1.999836e-01 2.241001e-01 -1.891692e-01 -1.740367e-01 -5.083078e-01 5.696056e-01 1.159269e-02 | |
1235 | + Transition dipole moment: 0 -> 13 -2.679114e-02 2.889520e-02 -1.152526e-01 1.218026e-01 -6.809630e-02 7.344429e-02 -2.929430e-01 3.095913e-01 3.446331e-03 | |
1236 | + Transition dipole moment: 0 -> 14 1.016754e-02 9.399379e-03 4.673197e-03 1.461389e-02 2.584330e-02 2.389084e-02 1.187809e-02 3.714482e-02 5.108164e-05 | |
1237 | + Transition dipole moment: 0 -> 15 -2.293436e-03 -2.255162e-03 1.234669e-02 1.275878e-02 -5.829333e-03 -5.732052e-03 3.138216e-02 3.242958e-02 3.933400e-05 | |
1238 | + Transition dipole moment: 0 -> 16 6.706770e-02 -1.896358e-01 -5.639384e-01 5.987373e-01 1.704691e-01 -4.820061e-01 -1.433389e+00 1.521839e+00 9.199139e-02 | |
1239 | + Transition dipole moment: 0 -> 17 -1.683567e-03 -6.323429e-01 1.926636e-01 6.610443e-01 -4.279200e-03 -1.607256e+00 4.897021e-01 1.680207e+00 1.146389e-01 | |
1240 | + Transition dipole moment: 0 -> 18 2.456511e-02 1.119185e-01 9.636945e-02 1.497207e-01 6.243829e-02 2.844686e-01 2.449468e-01 3.805520e-01 5.930514e-03 | |
1241 | + Transition dipole moment: 0 -> 19 8.590908e-02 7.616313e-02 -8.569673e-02 1.432659e-01 2.183592e-01 1.935874e-01 -2.178194e-01 3.641457e-01 5.520655e-03 | |
1242 | + Transition dipole moment: 0 -> 20 -5.362966e-02 1.766733e-02 1.929644e-02 5.967099e-02 -1.363130e-01 4.490587e-02 4.904667e-02 1.516686e-01 9.601077e-04 | |
1243 | + Transition dipole moment: 0 -> 21 3.926749e-01 7.608831e-02 8.989702e-02 4.099567e-01 9.980803e-01 1.933972e-01 2.284955e-01 1.042006e+00 4.611823e-02 | |
1244 | + Transition dipole moment: 0 -> 22 -2.468667e-02 7.856932e-04 -1.249116e-02 2.767811e-02 -6.274726e-02 1.997033e-03 -3.174937e-02 7.035076e-02 2.217807e-04 | |
1245 | + Transition dipole moment: 0 -> 23 -2.025652e-02 -1.148744e-02 -6.234495e-04 2.329542e-02 -5.148696e-02 -2.919816e-02 -1.584651e-03 5.921107e-02 1.585578e-04 | |
1246 | + Transition dipole moment: 0 -> 24 -1.085194e-02 1.998189e-02 -5.380241e-02 5.841010e-02 -2.758289e-02 5.078891e-02 -1.367521e-01 1.484637e-01 1.048820e-03 | |
1247 | + Transition dipole moment: 0 -> 25 -9.800688e-04 7.193696e-02 1.917226e-01 2.047765e-01 -2.491087e-03 1.828455e-01 4.873102e-01 5.204901e-01 1.303315e-02 | |
1248 | + Transition dipole moment: 0 -> 26 1.533200e-02 -5.545850e-03 -1.174077e-01 1.185344e-01 3.897006e-02 -1.409615e-02 -2.984207e-01 3.012844e-01 4.410560e-03 | |
1249 | + Transition dipole moment: 0 -> 27 -5.513432e-02 3.421325e-01 6.379719e-01 7.260183e-01 -1.401375e-01 8.696142e-01 1.621563e+00 1.845355e+00 1.660379e-01 | |
1250 | + Transition dipole moment: 0 -> 28 -2.750107e-02 -5.509685e-02 2.190575e-01 2.275482e-01 -6.990075e-02 -1.400423e-01 5.567888e-01 5.783699e-01 1.638116e-02 | |
1251 | + Transition dipole moment: 0 -> 29 -4.242735e-02 5.399895e-01 -2.510797e-01 5.970174e-01 -1.078396e-01 1.372517e+00 -6.381810e-01 1.517467e+00 1.141756e-01 | |
1252 | + Transition dipole moment: 0 -> 30 1.386473e-01 1.509831e-01 1.691427e-01 2.657597e-01 3.524063e-01 3.837609e-01 4.299178e-01 6.754939e-01 2.293220e-02 | |
1253 | + Transition dipole moment: 0 -> 31 4.937874e-02 5.248901e-02 1.420723e-01 1.593044e-01 1.255083e-01 1.334138e-01 3.611119e-01 4.049115e-01 8.277206e-03 | |
1254 | + Transition dipole moment: 0 -> 32 6.578359e-03 -2.845433e-02 -7.762794e-02 8.293986e-02 1.672053e-02 -7.232370e-02 -1.973106e-01 2.108121e-01 2.255180e-03 | |
1255 | + Transition dipole moment: 0 -> 33 -1.557419e-02 -2.881604e-01 1.314593e-01 3.171127e-01 -3.958564e-02 -7.324307e-01 3.341362e-01 8.060203e-01 3.325275e-02 | |
1256 | + Transition dipole moment: 0 -> 34 2.224522e-02 3.195415e-01 -1.567640e-01 3.566182e-01 5.654171e-02 8.121936e-01 -3.984545e-01 9.064334e-01 4.257489e-02 | |
1257 | + Transition dipole moment: 0 -> 35 -2.290343e-02 -1.075452e-01 -2.342177e-01 2.587440e-01 -5.821471e-02 -2.733527e-01 -5.953221e-01 6.576618e-01 2.252761e-02 | |
1258 | + Transition dipole moment: 0 -> 36 -1.477015e-01 -6.216851e-03 1.281556e-04 1.478324e-01 -3.754199e-01 -1.580166e-02 3.257392e-04 3.757524e-01 1.029617e-02 | |
1259 | + Transition dipole moment: 0 -> 37 3.638932e-02 3.620231e-03 7.957834e-03 3.742480e-02 9.249244e-02 9.201712e-03 2.022680e-02 9.512437e-02 6.637198e-04 | |
1260 | + Transition dipole moment: 0 -> 38 1.317215e-01 1.067337e-02 -4.876611e-03 1.322432e-01 3.348029e-01 2.712901e-02 -1.239511e-02 3.361288e-01 8.335312e-03 | |
1261 | + Transition dipole moment: 0 -> 39 1.039723e+00 -3.120096e-02 -2.153398e-02 1.040414e+00 2.642712e+00 -7.930496e-02 -5.473394e-02 2.644468e+00 5.225697e-01 | |
1262 | + Transition dipole moment: 0 -> 40 1.423528e-01 1.158076e-03 9.226948e-03 1.426562e-01 3.618248e-01 2.943537e-03 2.345257e-02 3.625960e-01 1.007170e-02 | |
1263 | + Transition dipole moment: 0 -> 41 1.555768e-01 -1.406144e-02 -3.321678e-03 1.562463e-01 3.954369e-01 -3.574062e-02 -8.442864e-03 3.971386e-01 1.212518e-02 | |
1264 | + Transition dipole moment: 0 -> 42 5.786989e-03 1.159636e-03 -2.279322e-05 5.902077e-03 1.470906e-02 2.947500e-03 -5.793459e-05 1.500159e-02 1.731353e-05 | |
1265 | + Transition dipole moment: 0 -> 43 1.037180e+00 -1.106833e-02 1.089173e-02 1.037296e+00 2.636249e+00 -2.813290e-02 2.768403e-02 2.636545e+00 7.935643e-01 | |
1266 | + Transition dipole moment: 0 -> 44 -1.727292e-01 -1.000248e-01 -2.279591e-01 3.029945e-01 -4.390340e-01 -2.542377e-01 -5.794143e-01 7.701354e-01 7.011064e-02 | |
1267 | + Transition dipole moment: 0 -> 45 -1.020672e-01 -1.979529e-01 8.377344e-02 2.379518e-01 -2.594290e-01 -5.031463e-01 2.129309e-01 6.048133e-01 4.347362e-02 | |
1268 | + Transition dipole moment: 0 -> 46 6.643608e-02 1.287077e-03 7.756392e-03 6.689971e-02 1.688637e-01 3.271424e-03 1.971479e-02 1.700421e-01 3.457771e-03 | |
1269 | + Transition dipole moment: 0 -> 47 -7.724708e-01 4.128707e-02 3.237701e-02 7.742506e-01 -1.963425e+00 1.049413e-01 8.229416e-02 1.967949e+00 4.674903e-01 | |
1270 | + Transition dipole moment: 0 -> 48 7.824131e-02 -2.259016e-03 -2.423580e-02 8.194010e-02 1.988696e-01 -5.741848e-03 -6.160127e-02 2.082710e-01 5.261889e-03 | |
1271 | + Transition dipole moment: 0 -> 49 -4.286098e-02 3.045249e-02 5.415262e-04 5.258052e-02 -1.089418e-01 7.740252e-02 1.376423e-03 1.336464e-01 2.175014e-03 | |
1272 | + | |
1273 | + | |
1274 | + Elapsed time(omp) for the CIS = 0.033140[s]. | |
1275 | 1275 | ********** DONE: PM3-CIS ********** |
1276 | 1276 | |
1277 | 1277 |
@@ -1356,13 +1356,13 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end | | ||
1356 | 1356 | Mulliken charge(SCF): 0 6 H 1.000000e+00 3.963290e-02 |
1357 | 1357 | Mulliken charge(SCF): 0 7 H 1.000000e+00 4.006200e-02 |
1358 | 1358 | |
1359 | - Elapsed time(omp) for the SCF = 0.149399[s]. | |
1359 | + Elapsed time(omp) for the SCF = 0.005405[s]. | |
1360 | 1360 | ********** DONE: PM3-SCF ********** |
1361 | 1361 | |
1362 | 1362 | |
1363 | 1363 | ********** START: PM3-CIS ********** |
1364 | 1364 | ----------- START: Calculation of the CIS matrix ----------- |
1365 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.113646[s]. | |
1365 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.026872[s]. | |
1366 | 1366 | ----------- DONE: Calculation of the CIS matrix ----------- |
1367 | 1367 | |
1368 | 1368 | ====== START: Direct-CIS ===== |
@@ -1525,59 +1525,59 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end | | ||
1525 | 1525 | Electronic dipole moment: 48 -4.454142e-02 8.388723e-03 -3.009007e-02 5.440332e-02 -1.132130e-01 2.132201e-02 -7.648134e-02 1.382795e-01 |
1526 | 1526 | Electronic dipole moment: 49 -2.606788e-01 2.891297e-02 5.794985e-02 2.686030e-01 -6.625796e-01 7.348947e-02 1.472938e-01 6.827210e-01 |
1527 | 1527 | |
1528 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
1529 | - Transition dipole moment: 0 -> 1 1.364698e-01 1.746509e-01 -4.398992e-02 2.259692e-01 3.468716e-01 4.439185e-01 -1.118112e-01 5.743564e-01 | |
1530 | - Transition dipole moment: 0 -> 2 -1.698944e-02 1.313254e-01 -1.330014e+00 1.336590e+00 -4.318286e-02 3.337959e-01 -3.380560e+00 3.397274e+00 | |
1531 | - Transition dipole moment: 0 -> 3 2.010590e-01 1.325895e+00 1.562664e-01 1.350127e+00 5.110410e-01 3.370091e+00 3.971897e-01 3.431681e+00 | |
1532 | - Transition dipole moment: 0 -> 4 -2.485364e-03 1.025831e-02 -2.355017e-01 2.357381e-01 -6.317167e-03 2.607402e-02 -5.985858e-01 5.991867e-01 | |
1533 | - Transition dipole moment: 0 -> 5 1.046712e-01 -1.080273e-01 3.101857e-01 3.447335e-01 2.660477e-01 -2.745781e-01 7.884137e-01 8.762252e-01 | |
1534 | - Transition dipole moment: 0 -> 6 3.523536e-02 -2.201235e-04 5.020293e-02 6.133444e-02 8.955937e-02 -5.594984e-04 1.276032e-01 1.558966e-01 | |
1535 | - Transition dipole moment: 0 -> 7 3.973330e-03 -6.170993e-02 1.100428e-01 1.262273e-01 1.009920e-02 -1.568510e-01 2.797010e-01 3.208378e-01 | |
1536 | - Transition dipole moment: 0 -> 8 1.531264e+00 -2.849782e-01 -1.519460e-01 1.564951e+00 3.892087e+00 -7.243424e-01 -3.862083e-01 3.977709e+00 | |
1537 | - Transition dipole moment: 0 -> 9 8.119554e-02 -3.790782e-02 6.916499e-01 6.974305e-01 2.063785e-01 -9.635208e-02 1.757999e+00 1.772692e+00 | |
1538 | - Transition dipole moment: 0 -> 10 -1.202139e-01 -4.101033e-01 -6.488585e-02 4.322572e-01 -3.055533e-01 -1.042379e+00 -1.649234e-01 1.098688e+00 | |
1539 | - Transition dipole moment: 0 -> 11 1.945035e-01 4.676253e-01 2.137373e-02 5.069140e-01 4.943788e-01 1.188585e+00 5.432663e-02 1.288447e+00 | |
1540 | - Transition dipole moment: 0 -> 12 -4.369551e-02 -6.816505e-02 -2.089744e-01 2.241117e-01 -1.110629e-01 -1.732583e-01 -5.311599e-01 5.696352e-01 | |
1541 | - Transition dipole moment: 0 -> 13 5.302183e-03 -5.382987e-02 7.016059e-02 8.859050e-02 1.347681e-02 -1.368219e-01 1.783305e-01 2.251746e-01 | |
1542 | - Transition dipole moment: 0 -> 14 -6.522934e-03 -4.894998e-03 -7.048870e-03 1.077944e-02 -1.657965e-02 -1.244185e-02 -1.791644e-02 2.739860e-02 | |
1543 | - Transition dipole moment: 0 -> 15 2.542302e-03 4.857723e-04 -3.904900e-03 4.684818e-03 6.461887e-03 1.234710e-03 -9.925268e-03 1.190762e-02 | |
1544 | - Transition dipole moment: 0 -> 16 -2.772324e-02 8.787559e-02 -6.050335e-01 6.120100e-01 -7.046547e-02 2.233575e-01 -1.537842e+00 1.555575e+00 | |
1545 | - Transition dipole moment: 0 -> 17 4.621473e-02 -6.474931e-01 -6.995101e-02 6.528984e-01 1.174661e-01 -1.645764e+00 -1.777978e-01 1.659502e+00 | |
1546 | - Transition dipole moment: 0 -> 18 3.687275e-02 1.116367e-01 -7.515386e-02 1.395366e-01 9.372119e-02 2.837523e-01 -1.910221e-01 3.546667e-01 | |
1547 | - Transition dipole moment: 0 -> 19 -1.488250e-01 -1.255562e-01 1.247294e-01 2.312372e-01 -3.782754e-01 -3.191320e-01 3.170305e-01 5.877464e-01 | |
1548 | - Transition dipole moment: 0 -> 20 1.781128e-02 4.611498e-02 -1.693679e-02 5.225599e-02 4.527177e-02 1.172126e-01 -4.304904e-02 1.328215e-01 | |
1549 | - Transition dipole moment: 0 -> 21 3.788098e-01 7.685844e-02 6.629958e-02 3.921731e-01 9.628388e-01 1.953547e-01 1.685167e-01 9.968048e-01 | |
1550 | - Transition dipole moment: 0 -> 22 -1.915397e-02 2.415978e-02 -2.744710e-02 4.127848e-02 -4.868454e-02 6.140806e-02 -6.976358e-02 1.049194e-01 | |
1551 | - Transition dipole moment: 0 -> 23 -3.029631e-02 -2.507833e-03 1.395145e-02 3.344844e-02 -7.700555e-02 -6.374276e-03 3.546105e-02 8.501748e-02 | |
1552 | - Transition dipole moment: 0 -> 24 -8.236095e-03 5.232124e-02 -2.409036e-01 2.466574e-01 -2.093407e-02 1.329873e-01 -6.123159e-01 6.269407e-01 | |
1553 | - Transition dipole moment: 0 -> 25 3.302763e-03 -9.108695e-02 6.337275e-02 1.110128e-01 8.394789e-03 -2.315200e-01 1.610775e-01 2.821665e-01 | |
1554 | - Transition dipole moment: 0 -> 26 1.238053e-02 -1.765773e-01 -1.025293e-01 2.045607e-01 3.146816e-02 -4.488148e-01 -2.606035e-01 5.199415e-01 | |
1555 | - Transition dipole moment: 0 -> 27 1.244304e-02 4.744415e-02 1.384245e-01 1.468575e-01 3.162707e-02 1.205910e-01 3.518400e-01 3.732745e-01 | |
1556 | - Transition dipole moment: 0 -> 28 -2.316257e-02 -4.102820e-02 7.120758e-01 7.136328e-01 -5.887340e-02 -1.042833e-01 1.809916e+00 1.813874e+00 | |
1557 | - Transition dipole moment: 0 -> 29 -8.398337e-02 5.719070e-01 5.060743e-02 5.802516e-01 -2.134645e-01 1.453643e+00 1.286313e-01 1.474853e+00 | |
1558 | - Transition dipole moment: 0 -> 30 1.053311e-01 2.676526e-01 2.051009e-01 3.532689e-01 2.677251e-01 6.803051e-01 5.213145e-01 8.979201e-01 | |
1559 | - Transition dipole moment: 0 -> 31 -5.839700e-02 -1.303131e-02 1.025999e-01 1.187719e-01 -1.484304e-01 -3.312229e-02 2.607830e-01 3.018881e-01 | |
1560 | - Transition dipole moment: 0 -> 32 -6.527838e-02 -1.141576e-01 -4.191125e-03 1.315705e-01 -1.659211e-01 -2.901597e-01 -1.065278e-02 3.344188e-01 | |
1561 | - Transition dipole moment: 0 -> 33 -2.076238e-02 -2.278492e-01 1.003178e-01 2.498199e-01 -5.277271e-02 -5.791350e-01 2.549826e-01 6.349790e-01 | |
1562 | - Transition dipole moment: 0 -> 34 2.807412e-02 3.410804e-01 -3.377240e-02 3.438962e-01 7.135730e-02 8.669402e-01 -8.584089e-02 8.740972e-01 | |
1563 | - Transition dipole moment: 0 -> 35 3.808621e-03 -1.985920e-02 -2.447523e-01 2.455862e-01 9.680551e-03 -5.047705e-02 -6.220985e-01 6.242180e-01 | |
1564 | - Transition dipole moment: 0 -> 36 -1.945532e-01 -3.241820e-03 6.606121e-03 1.946923e-01 -4.945050e-01 -8.239885e-03 1.679109e-02 4.948586e-01 | |
1565 | - Transition dipole moment: 0 -> 37 -1.093204e-01 -3.383395e-03 1.615427e-02 1.105593e-01 -2.778649e-01 -8.599734e-03 4.106007e-02 2.810138e-01 | |
1566 | - Transition dipole moment: 0 -> 38 9.369438e-02 9.886257e-03 -2.856662e-04 9.421495e-02 2.381474e-01 2.512836e-02 -7.260913e-04 2.394706e-01 | |
1567 | - Transition dipole moment: 0 -> 39 1.042980e+00 -3.753337e-02 -5.848067e-03 1.043672e+00 2.650992e+00 -9.540034e-02 -1.486431e-02 2.652750e+00 | |
1568 | - Transition dipole moment: 0 -> 40 -4.134261e-03 5.797808e-03 1.067901e-02 1.283542e-02 -1.050825e-02 1.473656e-02 2.714334e-02 3.262438e-02 | |
1569 | - Transition dipole moment: 0 -> 41 1.142874e-01 -6.372588e-03 6.848099e-04 1.144670e-01 2.904897e-01 -1.619751e-02 1.740613e-03 2.909462e-01 | |
1570 | - Transition dipole moment: 0 -> 42 -1.079389e-01 1.128958e-02 3.020465e-03 1.085698e-01 -2.743535e-01 2.869525e-02 7.677257e-03 2.759568e-01 | |
1571 | - Transition dipole moment: 0 -> 43 1.040200e+00 -1.188456e-02 2.902390e-03 1.040272e+00 2.643925e+00 -3.020755e-02 7.377140e-03 2.644108e+00 | |
1572 | - Transition dipole moment: 0 -> 44 -4.213760e-02 1.107239e-02 -2.404187e-01 2.443344e-01 -1.071031e-01 2.814321e-02 -6.110834e-01 6.210363e-01 | |
1573 | - Transition dipole moment: 0 -> 45 -1.891106e-01 -2.160200e-01 -2.991074e-02 2.886557e-01 -4.806714e-01 -5.490681e-01 -7.602554e-02 7.336897e-01 | |
1574 | - Transition dipole moment: 0 -> 46 8.396261e-02 9.616282e-04 -5.318289e-02 9.939349e-02 2.134117e-01 2.444216e-03 -1.351775e-01 2.526331e-01 | |
1575 | - Transition dipole moment: 0 -> 47 -7.182366e-01 4.978874e-02 -1.365700e-03 7.199615e-01 -1.825576e+00 1.265504e-01 -3.471263e-03 1.829960e+00 | |
1576 | - Transition dipole moment: 0 -> 48 -2.866550e-01 1.118053e-02 2.017405e-02 2.875815e-01 -7.286046e-01 2.841808e-02 5.127733e-02 7.309593e-01 | |
1577 | - Transition dipole moment: 0 -> 49 -5.795545e-02 2.694201e-02 -1.664950e-03 6.393339e-02 -1.473081e-01 6.847978e-02 -4.231882e-03 1.625025e-01 | |
1578 | - | |
1579 | - | |
1580 | - Elapsed time(omp) for the CIS = 0.142655[s]. | |
1528 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
1529 | + Transition dipole moment: 0 -> 1 1.364698e-01 1.746509e-01 -4.398992e-02 2.259692e-01 3.468716e-01 4.439185e-01 -1.118112e-01 5.743564e-01 9.121227e-03 | |
1530 | + Transition dipole moment: 0 -> 2 -1.698944e-02 1.313254e-01 -1.330014e+00 1.336590e+00 -4.318286e-02 3.337959e-01 -3.380560e+00 3.397274e+00 3.382452e-01 | |
1531 | + Transition dipole moment: 0 -> 3 2.010590e-01 1.325895e+00 1.562664e-01 1.350127e+00 5.110410e-01 3.370091e+00 3.971897e-01 3.431681e+00 3.498064e-01 | |
1532 | + Transition dipole moment: 0 -> 4 -2.485364e-03 1.025831e-02 -2.355017e-01 2.357381e-01 -6.317167e-03 2.607402e-02 -5.985858e-01 5.991867e-01 1.084205e-02 | |
1533 | + Transition dipole moment: 0 -> 5 1.046712e-01 -1.080273e-01 3.101857e-01 3.447335e-01 2.660477e-01 -2.745781e-01 7.884137e-01 8.762252e-01 2.339936e-02 | |
1534 | + Transition dipole moment: 0 -> 6 3.523536e-02 -2.201235e-04 5.020293e-02 6.133444e-02 8.955937e-02 -5.594984e-04 1.276032e-01 1.558966e-01 7.530277e-04 | |
1535 | + Transition dipole moment: 0 -> 7 3.973330e-03 -6.170993e-02 1.100428e-01 1.262273e-01 1.009920e-02 -1.568510e-01 2.797010e-01 3.208378e-01 3.408902e-03 | |
1536 | + Transition dipole moment: 0 -> 8 1.531264e+00 -2.849782e-01 -1.519460e-01 1.564951e+00 3.892087e+00 -7.243424e-01 -3.862083e-01 3.977709e+00 5.298222e-01 | |
1537 | + Transition dipole moment: 0 -> 9 8.119554e-02 -3.790782e-02 6.916499e-01 6.974305e-01 2.063785e-01 -9.635208e-02 1.757999e+00 1.772692e+00 1.086795e-01 | |
1538 | + Transition dipole moment: 0 -> 10 -1.202139e-01 -4.101033e-01 -6.488585e-02 4.322572e-01 -3.055533e-01 -1.042379e+00 -1.649234e-01 1.098688e+00 4.207951e-02 | |
1539 | + Transition dipole moment: 0 -> 11 1.945035e-01 4.676253e-01 2.137373e-02 5.069140e-01 4.943788e-01 1.188585e+00 5.432663e-02 1.288447e+00 5.812887e-02 | |
1540 | + Transition dipole moment: 0 -> 12 -4.369551e-02 -6.816505e-02 -2.089744e-01 2.241117e-01 -1.110629e-01 -1.732583e-01 -5.311599e-01 5.696352e-01 1.154194e-02 | |
1541 | + Transition dipole moment: 0 -> 13 5.302183e-03 -5.382987e-02 7.016059e-02 8.859050e-02 1.347681e-02 -1.368219e-01 1.783305e-01 2.251746e-01 1.824276e-03 | |
1542 | + Transition dipole moment: 0 -> 14 -6.522934e-03 -4.894998e-03 -7.048870e-03 1.077944e-02 -1.657965e-02 -1.244185e-02 -1.791644e-02 2.739860e-02 2.781025e-05 | |
1543 | + Transition dipole moment: 0 -> 15 2.542302e-03 4.857723e-04 -3.904900e-03 4.684818e-03 6.461887e-03 1.234710e-03 -9.925268e-03 1.190762e-02 5.296632e-06 | |
1544 | + Transition dipole moment: 0 -> 16 -2.772324e-02 8.787559e-02 -6.050335e-01 6.120100e-01 -7.046547e-02 2.233575e-01 -1.537842e+00 1.555575e+00 9.631310e-02 | |
1545 | + Transition dipole moment: 0 -> 17 4.621473e-02 -6.474931e-01 -6.995101e-02 6.528984e-01 1.174661e-01 -1.645764e+00 -1.777978e-01 1.659502e+00 1.114029e-01 | |
1546 | + Transition dipole moment: 0 -> 18 3.687275e-02 1.116367e-01 -7.515386e-02 1.395366e-01 9.372119e-02 2.837523e-01 -1.910221e-01 3.546667e-01 5.178143e-03 | |
1547 | + Transition dipole moment: 0 -> 19 -1.488250e-01 -1.255562e-01 1.247294e-01 2.312372e-01 -3.782754e-01 -3.191320e-01 3.170305e-01 5.877464e-01 1.432550e-02 | |
1548 | + Transition dipole moment: 0 -> 20 1.781128e-02 4.611498e-02 -1.693679e-02 5.225599e-02 4.527177e-02 1.172126e-01 -4.304904e-02 1.328215e-01 7.356706e-04 | |
1549 | + Transition dipole moment: 0 -> 21 3.788098e-01 7.685844e-02 6.629958e-02 3.921731e-01 9.628388e-01 1.953547e-01 1.685167e-01 9.968048e-01 4.226404e-02 | |
1550 | + Transition dipole moment: 0 -> 22 -1.915397e-02 2.415978e-02 -2.744710e-02 4.127848e-02 -4.868454e-02 6.140806e-02 -6.976358e-02 1.049194e-01 4.931858e-04 | |
1551 | + Transition dipole moment: 0 -> 23 -3.029631e-02 -2.507833e-03 1.395145e-02 3.344844e-02 -7.700555e-02 -6.374276e-03 3.546105e-02 8.501748e-02 3.260590e-04 | |
1552 | + Transition dipole moment: 0 -> 24 -8.236095e-03 5.232124e-02 -2.409036e-01 2.466574e-01 -2.093407e-02 1.329873e-01 -6.123159e-01 6.269407e-01 1.873119e-02 | |
1553 | + Transition dipole moment: 0 -> 25 3.302763e-03 -9.108695e-02 6.337275e-02 1.110128e-01 8.394789e-03 -2.315200e-01 1.610775e-01 2.821665e-01 3.828997e-03 | |
1554 | + Transition dipole moment: 0 -> 26 1.238053e-02 -1.765773e-01 -1.025293e-01 2.045607e-01 3.146816e-02 -4.488148e-01 -2.606035e-01 5.199415e-01 1.305901e-02 | |
1555 | + Transition dipole moment: 0 -> 27 1.244304e-02 4.744415e-02 1.384245e-01 1.468575e-01 3.162707e-02 1.205910e-01 3.518400e-01 3.732745e-01 6.782479e-03 | |
1556 | + Transition dipole moment: 0 -> 28 -2.316257e-02 -4.102820e-02 7.120758e-01 7.136328e-01 -5.887340e-02 -1.042833e-01 1.809916e+00 1.813874e+00 1.617236e-01 | |
1557 | + Transition dipole moment: 0 -> 29 -8.398337e-02 5.719070e-01 5.060743e-02 5.802516e-01 -2.134645e-01 1.453643e+00 1.286313e-01 1.474853e+00 1.075428e-01 | |
1558 | + Transition dipole moment: 0 -> 30 1.053311e-01 2.676526e-01 2.051009e-01 3.532689e-01 2.677251e-01 6.803051e-01 5.213145e-01 8.979201e-01 4.036072e-02 | |
1559 | + Transition dipole moment: 0 -> 31 -5.839700e-02 -1.303131e-02 1.025999e-01 1.187719e-01 -1.484304e-01 -3.312229e-02 2.607830e-01 3.018881e-01 4.596619e-03 | |
1560 | + Transition dipole moment: 0 -> 32 -6.527838e-02 -1.141576e-01 -4.191125e-03 1.315705e-01 -1.659211e-01 -2.901597e-01 -1.065278e-02 3.344188e-01 5.652751e-03 | |
1561 | + Transition dipole moment: 0 -> 33 -2.076238e-02 -2.278492e-01 1.003178e-01 2.498199e-01 -5.277271e-02 -5.791350e-01 2.549826e-01 6.349790e-01 2.060166e-02 | |
1562 | + Transition dipole moment: 0 -> 34 2.807412e-02 3.410804e-01 -3.377240e-02 3.438962e-01 7.135730e-02 8.669402e-01 -8.584089e-02 8.740972e-01 3.957246e-02 | |
1563 | + Transition dipole moment: 0 -> 35 3.808621e-03 -1.985920e-02 -2.447523e-01 2.455862e-01 9.680551e-03 -5.047705e-02 -6.220985e-01 6.242180e-01 2.026481e-02 | |
1564 | + Transition dipole moment: 0 -> 36 -1.945532e-01 -3.241820e-03 6.606121e-03 1.946923e-01 -4.945050e-01 -8.239885e-03 1.679109e-02 4.948586e-01 1.784180e-02 | |
1565 | + Transition dipole moment: 0 -> 37 -1.093204e-01 -3.383395e-03 1.615427e-02 1.105593e-01 -2.778649e-01 -8.599734e-03 4.106007e-02 2.810138e-01 5.789710e-03 | |
1566 | + Transition dipole moment: 0 -> 38 9.369438e-02 9.886257e-03 -2.856662e-04 9.421495e-02 2.381474e-01 2.512836e-02 -7.260913e-04 2.394706e-01 4.222477e-03 | |
1567 | + Transition dipole moment: 0 -> 39 1.042980e+00 -3.753337e-02 -5.848067e-03 1.043672e+00 2.650992e+00 -9.540034e-02 -1.486431e-02 2.652750e+00 5.259547e-01 | |
1568 | + Transition dipole moment: 0 -> 40 -4.134261e-03 5.797808e-03 1.067901e-02 1.283542e-02 -1.050825e-02 1.473656e-02 2.714334e-02 3.262438e-02 8.141492e-05 | |
1569 | + Transition dipole moment: 0 -> 41 1.142874e-01 -6.372588e-03 6.848099e-04 1.144670e-01 2.904897e-01 -1.619751e-02 1.740613e-03 2.909462e-01 6.503064e-03 | |
1570 | + Transition dipole moment: 0 -> 42 -1.079389e-01 1.128958e-02 3.020465e-03 1.085698e-01 -2.743535e-01 2.869525e-02 7.677257e-03 2.759568e-01 5.859960e-03 | |
1571 | + Transition dipole moment: 0 -> 43 1.040200e+00 -1.188456e-02 2.902390e-03 1.040272e+00 2.643925e+00 -3.020755e-02 7.377140e-03 2.644108e+00 7.969778e-01 | |
1572 | + Transition dipole moment: 0 -> 44 -4.213760e-02 1.107239e-02 -2.404187e-01 2.443344e-01 -1.071031e-01 2.814321e-02 -6.110834e-01 6.210363e-01 4.556251e-02 | |
1573 | + Transition dipole moment: 0 -> 45 -1.891106e-01 -2.160200e-01 -2.991074e-02 2.886557e-01 -4.806714e-01 -5.490681e-01 -7.602554e-02 7.336897e-01 6.379150e-02 | |
1574 | + Transition dipole moment: 0 -> 46 8.396261e-02 9.616282e-04 -5.318289e-02 9.939349e-02 2.134117e-01 2.444216e-03 -1.351775e-01 2.526331e-01 7.631129e-03 | |
1575 | + Transition dipole moment: 0 -> 47 -7.182366e-01 4.978874e-02 -1.365700e-03 7.199615e-01 -1.825576e+00 1.265504e-01 -3.471263e-03 1.829960e+00 4.032492e-01 | |
1576 | + Transition dipole moment: 0 -> 48 -2.866550e-01 1.118053e-02 2.017405e-02 2.875815e-01 -7.286046e-01 2.841808e-02 5.127733e-02 7.309593e-01 6.475094e-02 | |
1577 | + Transition dipole moment: 0 -> 49 -5.795545e-02 2.694201e-02 -1.664950e-03 6.393339e-02 -1.473081e-01 6.847978e-02 -4.231882e-03 1.625025e-01 3.209829e-03 | |
1578 | + | |
1579 | + | |
1580 | + Elapsed time(omp) for the CIS = 0.033171[s]. | |
1581 | 1581 | ********** DONE: PM3-CIS ********** |
1582 | 1582 | |
1583 | 1583 |
@@ -1662,13 +1662,13 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end | | ||
1662 | 1662 | Mulliken charge(SCF): 0 6 H 1.000000e+00 3.984014e-02 |
1663 | 1663 | Mulliken charge(SCF): 0 7 H 1.000000e+00 3.965720e-02 |
1664 | 1664 | |
1665 | - Elapsed time(omp) for the SCF = 0.076373[s]. | |
1665 | + Elapsed time(omp) for the SCF = 0.005419[s]. | |
1666 | 1666 | ********** DONE: PM3-SCF ********** |
1667 | 1667 | |
1668 | 1668 | |
1669 | 1669 | ********** START: PM3-CIS ********** |
1670 | 1670 | ----------- START: Calculation of the CIS matrix ----------- |
1671 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.133748[s]. | |
1671 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027271[s]. | |
1672 | 1672 | ----------- DONE: Calculation of the CIS matrix ----------- |
1673 | 1673 | |
1674 | 1674 | ====== START: Direct-CIS ===== |
@@ -1831,59 +1831,59 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end | | ||
1831 | 1831 | Electronic dipole moment: 48 1.168640e-01 4.691441e-02 -4.591555e-02 1.340388e-01 2.970388e-01 1.192446e-01 -1.167057e-01 3.406927e-01 |
1832 | 1832 | Electronic dipole moment: 49 -5.719555e-02 5.899630e-02 1.127960e-02 8.294049e-02 -1.453766e-01 1.499537e-01 2.866989e-02 2.108137e-01 |
1833 | 1833 | |
1834 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
1835 | - Transition dipole moment: 0 -> 1 -1.034246e-01 -1.177511e-01 -8.204567e-02 1.768996e-01 -2.628791e-01 -2.992935e-01 -2.085393e-01 4.496339e-01 | |
1836 | - Transition dipole moment: 0 -> 2 -1.144361e-01 -2.859516e-01 -1.321022e+00 1.356453e+00 -2.908676e-01 -7.268165e-01 -3.357704e+00 3.447759e+00 | |
1837 | - Transition dipole moment: 0 -> 3 1.538229e-01 1.299995e+00 -2.699943e-01 1.336617e+00 3.909789e-01 3.304259e+00 -6.862571e-01 3.397343e+00 | |
1838 | - Transition dipole moment: 0 -> 4 6.400098e-03 -6.329902e-02 2.015093e-01 2.113143e-01 1.626743e-02 -1.608901e-01 5.121857e-01 5.371075e-01 | |
1839 | - Transition dipole moment: 0 -> 5 -6.361793e-02 -7.340469e-02 -1.499964e-01 1.787020e-01 -1.617007e-01 -1.865762e-01 -3.812530e-01 4.542154e-01 | |
1840 | - Transition dipole moment: 0 -> 6 1.309307e-02 -5.038114e-02 6.409666e-02 8.257160e-02 3.327927e-02 -1.280561e-01 1.629175e-01 2.098761e-01 | |
1841 | - Transition dipole moment: 0 -> 7 -3.831442e-02 -3.424918e-02 1.444767e-01 1.533445e-01 -9.738556e-02 -8.705275e-02 3.672233e-01 3.897628e-01 | |
1842 | - Transition dipole moment: 0 -> 8 1.533597e+00 -2.860780e-01 -1.516621e-01 1.567406e+00 3.898015e+00 -7.271379e-01 -3.854867e-01 3.983949e+00 | |
1843 | - Transition dipole moment: 0 -> 9 -1.600855e-01 -1.226757e-01 -6.811610e-01 7.103922e-01 -4.068968e-01 -3.118105e-01 -1.731339e+00 1.805637e+00 | |
1844 | - Transition dipole moment: 0 -> 10 -1.625732e-01 -5.944126e-01 1.158167e-01 6.270326e-01 -4.132199e-01 -1.510846e+00 2.943766e-01 1.593758e+00 | |
1845 | - Transition dipole moment: 0 -> 11 7.031408e-02 1.743859e-01 -6.266556e-02 1.981956e-01 1.787206e-01 4.432449e-01 -1.592800e-01 5.037630e-01 | |
1846 | - Transition dipole moment: 0 -> 12 -5.956327e-02 -6.323369e-02 -2.018340e-01 2.197345e-01 -1.513948e-01 -1.607240e-01 -5.130109e-01 5.585095e-01 | |
1847 | - Transition dipole moment: 0 -> 13 9.656737e-03 -2.847190e-02 7.011119e-02 7.628552e-02 2.454498e-02 -7.236837e-02 1.782049e-01 1.938985e-01 | |
1848 | - Transition dipole moment: 0 -> 14 6.297123e-03 1.796989e-02 -5.205520e-03 1.974001e-02 1.600569e-02 4.567491e-02 -1.323112e-02 5.017411e-02 | |
1849 | - Transition dipole moment: 0 -> 15 -9.645541e-04 1.844958e-03 -9.713889e-03 9.934479e-03 -2.451652e-03 4.689415e-03 -2.469025e-02 2.525093e-02 | |
1850 | - Transition dipole moment: 0 -> 16 2.789934e-02 -1.365983e-01 -5.869222e-01 6.032538e-01 7.091307e-02 -3.471982e-01 -1.491808e+00 1.533319e+00 | |
1851 | - Transition dipole moment: 0 -> 17 3.523866e-03 -6.499421e-01 1.489922e-01 6.668101e-01 8.956777e-03 -1.651988e+00 3.787005e-01 1.694863e+00 | |
1852 | - Transition dipole moment: 0 -> 18 -1.810084e-02 9.776992e-03 -3.441226e-03 2.085838e-02 -4.600775e-02 2.485064e-02 -8.746726e-03 5.301672e-02 | |
1853 | - Transition dipole moment: 0 -> 19 -8.241570e-02 -3.147858e-02 6.996568e-02 1.125986e-01 -2.094799e-01 -8.001059e-02 1.778351e-01 2.861972e-01 | |
1854 | - Transition dipole moment: 0 -> 20 4.898089e-03 5.743028e-02 -1.082991e-02 5.864738e-02 1.244970e-02 1.459733e-01 -2.752689e-02 1.490668e-01 | |
1855 | - Transition dipole moment: 0 -> 21 3.924934e-01 7.892660e-02 6.550142e-02 4.056734e-01 9.976188e-01 2.006115e-01 1.664880e-01 1.031119e+00 | |
1856 | - Transition dipole moment: 0 -> 22 -2.658082e-02 7.891303e-03 -5.062098e-04 2.773209e-02 -6.756171e-02 2.005770e-02 -1.286657e-03 7.048795e-02 | |
1857 | - Transition dipole moment: 0 -> 23 -2.809889e-02 -4.106212e-04 9.946012e-03 2.981006e-02 -7.142028e-02 -1.043695e-03 2.528025e-02 7.576963e-02 | |
1858 | - Transition dipole moment: 0 -> 24 -3.642107e-05 -1.572251e-02 -1.297820e-01 1.307308e-01 -9.257315e-05 -3.996264e-02 -3.298729e-01 3.322847e-01 | |
1859 | - Transition dipole moment: 0 -> 25 1.449327e-03 -5.168553e-02 1.205186e-01 1.311421e-01 3.683824e-03 -1.313715e-01 3.063279e-01 3.333299e-01 | |
1860 | - Transition dipole moment: 0 -> 26 9.428948e-03 -1.079166e-01 -1.177407e-01 1.599930e-01 2.396600e-02 -2.742966e-01 -2.992671e-01 4.066618e-01 | |
1861 | - Transition dipole moment: 0 -> 27 7.900952e-03 7.883630e-02 2.508969e-02 8.310884e-02 2.008222e-02 2.003819e-01 6.377165e-02 2.112417e-01 | |
1862 | - Transition dipole moment: 0 -> 28 -5.405092e-02 2.602982e-01 6.900413e-01 7.394820e-01 -1.373838e-01 6.616122e-01 1.753910e+00 1.879576e+00 | |
1863 | - Transition dipole moment: 0 -> 29 -4.382705e-02 5.756878e-01 -2.585906e-01 6.326187e-01 -1.113973e-01 1.463253e+00 -6.572720e-01 1.607957e+00 | |
1864 | - Transition dipole moment: 0 -> 30 -1.513147e-01 -2.063637e-01 -1.645781e-01 3.042500e-01 -3.846037e-01 -5.245244e-01 -4.183159e-01 7.733266e-01 | |
1865 | - Transition dipole moment: 0 -> 31 -1.132424e-02 -3.917168e-03 1.013536e-01 1.020595e-01 -2.878335e-02 -9.956449e-03 2.576153e-01 2.594094e-01 | |
1866 | - Transition dipole moment: 0 -> 32 -6.306360e-03 -8.894748e-04 4.654374e-02 4.697746e-02 -1.602917e-02 -2.260820e-03 1.183024e-01 1.194048e-01 | |
1867 | - Transition dipole moment: 0 -> 33 -9.292644e-03 -1.883291e-01 1.238983e-01 2.256214e-01 -2.361955e-02 -4.786849e-01 3.149182e-01 5.734724e-01 | |
1868 | - Transition dipole moment: 0 -> 34 1.972912e-02 3.507856e-01 -6.355776e-02 3.570426e-01 5.014643e-02 8.916084e-01 -1.615477e-01 9.075119e-01 | |
1869 | - Transition dipole moment: 0 -> 35 -3.410345e-03 -3.217028e-02 -2.528014e-01 2.548630e-01 -8.668233e-03 -8.176871e-02 -6.425573e-01 6.477972e-01 | |
1870 | - Transition dipole moment: 0 -> 36 -5.031876e-02 -4.508037e-03 -1.050846e-03 5.053123e-02 -1.278976e-01 -1.145829e-02 -2.670986e-03 1.284376e-01 | |
1871 | - Transition dipole moment: 0 -> 37 -2.507290e-02 1.623207e-03 3.874647e-03 2.542239e-02 -6.372897e-02 4.125782e-03 9.848373e-03 6.461729e-02 | |
1872 | - Transition dipole moment: 0 -> 38 6.011935e-02 7.090157e-03 -1.865881e-03 6.056475e-02 1.528082e-01 1.802138e-02 -4.742599e-03 1.539403e-01 | |
1873 | - Transition dipole moment: 0 -> 39 1.075702e+00 -3.519867e-02 -1.317100e-02 1.076358e+00 2.734162e+00 -8.946611e-02 -3.347736e-02 2.735830e+00 | |
1874 | - Transition dipole moment: 0 -> 40 -9.427517e-02 -3.293323e-03 -1.035313e-02 9.489911e-02 -2.396236e-01 -8.370795e-03 -2.631502e-02 2.412095e-01 | |
1875 | - Transition dipole moment: 0 -> 41 7.636499e-02 -1.492923e-03 8.921621e-04 7.638479e-02 1.941005e-01 -3.794633e-03 2.267650e-03 1.941508e-01 | |
1876 | - Transition dipole moment: 0 -> 42 -7.221378e-02 1.047948e-02 4.842015e-03 7.313067e-02 -1.835492e-01 2.663618e-02 1.230718e-02 1.858797e-01 | |
1877 | - Transition dipole moment: 0 -> 43 1.038502e+00 -1.397401e-02 6.497921e-03 1.038617e+00 2.639610e+00 -3.551840e-02 1.651607e-02 2.639900e+00 | |
1878 | - Transition dipole moment: 0 -> 44 -1.293768e-01 -7.684017e-02 -2.331096e-01 2.774578e-01 -3.288431e-01 -1.953083e-01 -5.925056e-01 7.052276e-01 | |
1879 | - Transition dipole moment: 0 -> 45 -1.215259e-01 -2.027882e-01 6.893499e-02 2.462592e-01 -3.088880e-01 -5.154362e-01 1.752153e-01 6.259287e-01 | |
1880 | - Transition dipole moment: 0 -> 46 4.452928e-02 -1.281350e-02 -2.002373e-02 5.047764e-02 1.131822e-01 -3.256868e-02 -5.089525e-02 1.283014e-01 | |
1881 | - Transition dipole moment: 0 -> 47 -7.686087e-01 4.122989e-02 1.429970e-02 7.698466e-01 -1.953609e+00 1.047960e-01 3.634622e-02 1.956755e+00 | |
1882 | - Transition dipole moment: 0 -> 48 -1.798839e-01 1.300198e-02 2.432364e-02 1.819860e-01 -4.572194e-01 3.304775e-02 6.182454e-02 4.625624e-01 | |
1883 | - Transition dipole moment: 0 -> 49 3.194130e-03 1.682363e-02 -5.440502e-03 1.796764e-02 8.118670e-03 4.276142e-02 -1.382838e-02 4.566920e-02 | |
1884 | - | |
1885 | - | |
1886 | - Elapsed time(omp) for the CIS = 0.163718[s]. | |
1834 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
1835 | + Transition dipole moment: 0 -> 1 -1.034246e-01 -1.177511e-01 -8.204567e-02 1.768996e-01 -2.628791e-01 -2.992935e-01 -2.085393e-01 4.496339e-01 5.615402e-03 | |
1836 | + Transition dipole moment: 0 -> 2 -1.144361e-01 -2.859516e-01 -1.321022e+00 1.356453e+00 -2.908676e-01 -7.268165e-01 -3.357704e+00 3.447759e+00 3.510133e-01 | |
1837 | + Transition dipole moment: 0 -> 3 1.538229e-01 1.299995e+00 -2.699943e-01 1.336617e+00 3.909789e-01 3.304259e+00 -6.862571e-01 3.397343e+00 3.435244e-01 | |
1838 | + Transition dipole moment: 0 -> 4 6.400098e-03 -6.329902e-02 2.015093e-01 2.113143e-01 1.626743e-02 -1.608901e-01 5.121857e-01 5.371075e-01 8.718193e-03 | |
1839 | + Transition dipole moment: 0 -> 5 -6.361793e-02 -7.340469e-02 -1.499964e-01 1.787020e-01 -1.617007e-01 -1.865762e-01 -3.812530e-01 4.542154e-01 6.310869e-03 | |
1840 | + Transition dipole moment: 0 -> 6 1.309307e-02 -5.038114e-02 6.409666e-02 8.257160e-02 3.327927e-02 -1.280561e-01 1.629175e-01 2.098761e-01 1.366215e-03 | |
1841 | + Transition dipole moment: 0 -> 7 -3.831442e-02 -3.424918e-02 1.444767e-01 1.533445e-01 -9.738556e-02 -8.705275e-02 3.672233e-01 3.897628e-01 5.068053e-03 | |
1842 | + Transition dipole moment: 0 -> 8 1.533597e+00 -2.860780e-01 -1.516621e-01 1.567406e+00 3.898015e+00 -7.271379e-01 -3.854867e-01 3.983949e+00 5.318689e-01 | |
1843 | + Transition dipole moment: 0 -> 9 -1.600855e-01 -1.226757e-01 -6.811610e-01 7.103922e-01 -4.068968e-01 -3.118105e-01 -1.731339e+00 1.805637e+00 1.131590e-01 | |
1844 | + Transition dipole moment: 0 -> 10 -1.625732e-01 -5.944126e-01 1.158167e-01 6.270326e-01 -4.132199e-01 -1.510846e+00 2.943766e-01 1.593758e+00 8.882582e-02 | |
1845 | + Transition dipole moment: 0 -> 11 7.031408e-02 1.743859e-01 -6.266556e-02 1.981956e-01 1.787206e-01 4.432449e-01 -1.592800e-01 5.037630e-01 8.950552e-03 | |
1846 | + Transition dipole moment: 0 -> 12 -5.956327e-02 -6.323369e-02 -2.018340e-01 2.197345e-01 -1.513948e-01 -1.607240e-01 -5.130109e-01 5.585095e-01 1.118140e-02 | |
1847 | + Transition dipole moment: 0 -> 13 9.656737e-03 -2.847190e-02 7.011119e-02 7.628552e-02 2.454498e-02 -7.236837e-02 1.782049e-01 1.938985e-01 1.354896e-03 | |
1848 | + Transition dipole moment: 0 -> 14 6.297123e-03 1.796989e-02 -5.205520e-03 1.974001e-02 1.600569e-02 4.567491e-02 -1.323112e-02 5.017411e-02 9.356149e-05 | |
1849 | + Transition dipole moment: 0 -> 15 -9.645541e-04 1.844958e-03 -9.713889e-03 9.934479e-03 -2.451652e-03 4.689415e-03 -2.469025e-02 2.525093e-02 2.388240e-05 | |
1850 | + Transition dipole moment: 0 -> 16 2.789934e-02 -1.365983e-01 -5.869222e-01 6.032538e-01 7.091307e-02 -3.471982e-01 -1.491808e+00 1.533319e+00 9.424744e-02 | |
1851 | + Transition dipole moment: 0 -> 17 3.523866e-03 -6.499421e-01 1.489922e-01 6.668101e-01 8.956777e-03 -1.651988e+00 3.787005e-01 1.694863e+00 1.166043e-01 | |
1852 | + Transition dipole moment: 0 -> 18 -1.810084e-02 9.776992e-03 -3.441226e-03 2.085838e-02 -4.600775e-02 2.485064e-02 -8.746726e-03 5.301672e-02 1.158267e-04 | |
1853 | + Transition dipole moment: 0 -> 19 -8.241570e-02 -3.147858e-02 6.996568e-02 1.125986e-01 -2.094799e-01 -8.001059e-02 1.778351e-01 2.861972e-01 3.410014e-03 | |
1854 | + Transition dipole moment: 0 -> 20 4.898089e-03 5.743028e-02 -1.082991e-02 5.864738e-02 1.244970e-02 1.459733e-01 -2.752689e-02 1.490668e-01 9.274558e-04 | |
1855 | + Transition dipole moment: 0 -> 21 3.924934e-01 7.892660e-02 6.550142e-02 4.056734e-01 9.976188e-01 2.006115e-01 1.664880e-01 1.031119e+00 4.524396e-02 | |
1856 | + Transition dipole moment: 0 -> 22 -2.658082e-02 7.891303e-03 -5.062098e-04 2.773209e-02 -6.756171e-02 2.005770e-02 -1.286657e-03 7.048795e-02 2.235306e-04 | |
1857 | + Transition dipole moment: 0 -> 23 -2.809889e-02 -4.106212e-04 9.946012e-03 2.981006e-02 -7.142028e-02 -1.043695e-03 2.528025e-02 7.576963e-02 2.591988e-04 | |
1858 | + Transition dipole moment: 0 -> 24 -3.642107e-05 -1.572251e-02 -1.297820e-01 1.307308e-01 -9.257315e-05 -3.996264e-02 -3.298729e-01 3.322847e-01 5.299933e-03 | |
1859 | + Transition dipole moment: 0 -> 25 1.449327e-03 -5.168553e-02 1.205186e-01 1.311421e-01 3.683824e-03 -1.313715e-01 3.063279e-01 3.333299e-01 5.373603e-03 | |
1860 | + Transition dipole moment: 0 -> 26 9.428948e-03 -1.079166e-01 -1.177407e-01 1.599930e-01 2.396600e-02 -2.742966e-01 -2.992671e-01 4.066618e-01 8.053171e-03 | |
1861 | + Transition dipole moment: 0 -> 27 7.900952e-03 7.883630e-02 2.508969e-02 8.310884e-02 2.008222e-02 2.003819e-01 6.377165e-02 2.112417e-01 2.183574e-03 | |
1862 | + Transition dipole moment: 0 -> 28 -5.405092e-02 2.602982e-01 6.900413e-01 7.394820e-01 -1.373838e-01 6.616122e-01 1.753910e+00 1.879576e+00 1.741344e-01 | |
1863 | + Transition dipole moment: 0 -> 29 -4.382705e-02 5.756878e-01 -2.585906e-01 6.326187e-01 -1.113973e-01 1.463253e+00 -6.572720e-01 1.607957e+00 1.283511e-01 | |
1864 | + Transition dipole moment: 0 -> 30 -1.513147e-01 -2.063637e-01 -1.645781e-01 3.042500e-01 -3.846037e-01 -5.245244e-01 -4.183159e-01 7.733266e-01 3.010720e-02 | |
1865 | + Transition dipole moment: 0 -> 31 -1.132424e-02 -3.917168e-03 1.013536e-01 1.020595e-01 -2.878335e-02 -9.956449e-03 2.576153e-01 2.594094e-01 3.407302e-03 | |
1866 | + Transition dipole moment: 0 -> 32 -6.306360e-03 -8.894748e-04 4.654374e-02 4.697746e-02 -1.602917e-02 -2.260820e-03 1.183024e-01 1.194048e-01 7.234974e-04 | |
1867 | + Transition dipole moment: 0 -> 33 -9.292644e-03 -1.883291e-01 1.238983e-01 2.256214e-01 -2.361955e-02 -4.786849e-01 3.149182e-01 5.734724e-01 1.683602e-02 | |
1868 | + Transition dipole moment: 0 -> 34 1.972912e-02 3.507856e-01 -6.355776e-02 3.570426e-01 5.014643e-02 8.916084e-01 -1.615477e-01 9.075119e-01 4.274267e-02 | |
1869 | + Transition dipole moment: 0 -> 35 -3.410345e-03 -3.217028e-02 -2.528014e-01 2.548630e-01 -8.668233e-03 -8.176871e-02 -6.425573e-01 6.477972e-01 2.187111e-02 | |
1870 | + Transition dipole moment: 0 -> 36 -5.031876e-02 -4.508037e-03 -1.050846e-03 5.053123e-02 -1.278976e-01 -1.145829e-02 -2.670986e-03 1.284376e-01 1.207897e-03 | |
1871 | + Transition dipole moment: 0 -> 37 -2.507290e-02 1.623207e-03 3.874647e-03 2.542239e-02 -6.372897e-02 4.125782e-03 9.848373e-03 6.461729e-02 3.080967e-04 | |
1872 | + Transition dipole moment: 0 -> 38 6.011935e-02 7.090157e-03 -1.865881e-03 6.056475e-02 1.528082e-01 1.802138e-02 -4.742599e-03 1.539403e-01 1.752675e-03 | |
1873 | + Transition dipole moment: 0 -> 39 1.075702e+00 -3.519867e-02 -1.317100e-02 1.076358e+00 2.734162e+00 -8.946611e-02 -3.347736e-02 2.735830e+00 5.615723e-01 | |
1874 | + Transition dipole moment: 0 -> 40 -9.427517e-02 -3.293323e-03 -1.035313e-02 9.489911e-02 -2.396236e-01 -8.370795e-03 -2.631502e-02 2.412095e-01 4.471668e-03 | |
1875 | + Transition dipole moment: 0 -> 41 7.636499e-02 -1.492923e-03 8.921621e-04 7.638479e-02 1.941005e-01 -3.794633e-03 2.267650e-03 1.941508e-01 2.906472e-03 | |
1876 | + Transition dipole moment: 0 -> 42 -7.221378e-02 1.047948e-02 4.842015e-03 7.313067e-02 -1.835492e-01 2.663618e-02 1.230718e-02 1.858797e-01 2.665700e-03 | |
1877 | + Transition dipole moment: 0 -> 43 1.038502e+00 -1.397401e-02 6.497921e-03 1.038617e+00 2.639610e+00 -3.551840e-02 1.651607e-02 2.639900e+00 7.971444e-01 | |
1878 | + Transition dipole moment: 0 -> 44 -1.293768e-01 -7.684017e-02 -2.331096e-01 2.774578e-01 -3.288431e-01 -1.953083e-01 -5.925056e-01 7.052276e-01 5.902545e-02 | |
1879 | + Transition dipole moment: 0 -> 45 -1.215259e-01 -2.027882e-01 6.893499e-02 2.462592e-01 -3.088880e-01 -5.154362e-01 1.752153e-01 6.259287e-01 4.662711e-02 | |
1880 | + Transition dipole moment: 0 -> 46 4.452928e-02 -1.281350e-02 -2.002373e-02 5.047764e-02 1.131822e-01 -3.256868e-02 -5.089525e-02 1.283014e-01 1.975232e-03 | |
1881 | + Transition dipole moment: 0 -> 47 -7.686087e-01 4.122989e-02 1.429970e-02 7.698466e-01 -1.953609e+00 1.047960e-01 3.634622e-02 1.956755e+00 4.630970e-01 | |
1882 | + Transition dipole moment: 0 -> 48 -1.798839e-01 1.300198e-02 2.432364e-02 1.819860e-01 -4.572194e-01 3.304775e-02 6.182454e-02 4.625624e-01 2.602513e-02 | |
1883 | + Transition dipole moment: 0 -> 49 3.194130e-03 1.682363e-02 -5.440502e-03 1.796764e-02 8.118670e-03 4.276142e-02 -1.382838e-02 4.566920e-02 2.543282e-04 | |
1884 | + | |
1885 | + | |
1886 | + Elapsed time(omp) for the CIS = 0.033520[s]. | |
1887 | 1887 | ********** DONE: PM3-CIS ********** |
1888 | 1888 | |
1889 | 1889 |
@@ -1913,14 +1913,14 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end | | ||
1913 | 1913 | ********** DONE: Monte Carlo ********** |
1914 | 1914 | |
1915 | 1915 | Summary for memory usage: |
1916 | - Max Heap: 0.605600[MB]. | |
1916 | + Max Heap: 0.725488[MB]. | |
1917 | 1917 | Current Heap(Leaked): 0.000000[MB]. |
1918 | 1918 | |
1919 | 1919 | |
1920 | 1920 | >>>>> The MolDS finished normally! <<<<< |
1921 | - >>>>> CPU time: 1.36[s]. <<<<< | |
1922 | - >>>>> Elapsed time: 2[s]. <<<<< | |
1923 | - >>>>> Elapsed time(OMP): 1.43942[s]. <<<<< | |
1921 | + >>>>> CPU time: 0.252384[s]. <<<<< | |
1922 | + >>>>> Elapsed time: 1[s]. <<<<< | |
1923 | + >>>>> Elapsed time(OMP): 0.247279[s]. <<<<< | |
1924 | 1924 | >>>>> See you. <<<<< |
1925 | 1925 | |
1926 | 1926 |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:14 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:59:1 <<<<< | |
4 | 4 | |
5 | 5 | |
6 | 6 | ********** START: Parse input ********** |
@@ -126,13 +126,13 @@ geometry_end | | ||
126 | 126 | Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 |
127 | 127 | Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 |
128 | 128 | |
129 | - Elapsed time(omp) for the SCF = 0.052632[s]. | |
129 | + Elapsed time(omp) for the SCF = 0.014537[s]. | |
130 | 130 | ********** DONE: PM3-SCF ********** |
131 | 131 | |
132 | 132 | |
133 | 133 | ********** START: PM3-CIS ********** |
134 | 134 | ----------- START: Calculation of the CIS matrix ----------- |
135 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.064042[s]. | |
135 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027432[s]. | |
136 | 136 | ----------- DONE: Calculation of the CIS matrix ----------- |
137 | 137 | |
138 | 138 | ====== START: Direct-CIS ===== |
@@ -295,59 +295,59 @@ geometry_end | | ||
295 | 295 | Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 |
296 | 296 | Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 |
297 | 297 | |
298 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
299 | - Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 | |
300 | - Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 | |
301 | - Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 | |
302 | - Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 | |
303 | - Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 | |
304 | - Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 | |
305 | - Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 | |
306 | - Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 | |
307 | - Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 | |
308 | - Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 | |
309 | - Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 | |
310 | - Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 | |
311 | - Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 | |
312 | - Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 | |
313 | - Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 | |
314 | - Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 | |
315 | - Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 | |
316 | - Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 | |
317 | - Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 | |
318 | - Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 | |
319 | - Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 | |
320 | - Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 | |
321 | - Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 | |
322 | - Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 | |
323 | - Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 | |
324 | - Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 | |
325 | - Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 | |
326 | - Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 | |
327 | - Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 | |
328 | - Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 | |
329 | - Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 | |
330 | - Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 | |
331 | - Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 | |
332 | - Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 | |
333 | - Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 | |
334 | - Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 | |
335 | - Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 | |
336 | - Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 | |
337 | - Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 | |
338 | - Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 | |
339 | - Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 | |
340 | - Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 | |
341 | - Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 | |
342 | - Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 | |
343 | - Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 | |
344 | - Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 | |
345 | - Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 | |
346 | - Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 | |
347 | - Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 | |
348 | - | |
349 | - | |
350 | - Elapsed time(omp) for the CIS = 0.087707[s]. | |
298 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
299 | + Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 6.742563e-03 | |
300 | + Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 3.528302e-01 | |
301 | + Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 3.554947e-01 | |
302 | + Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 4.997051e-03 | |
303 | + Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 1.966522e-04 | |
304 | + Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 6.787588e-05 | |
305 | + Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 6.301585e-03 | |
306 | + Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 5.330477e-01 | |
307 | + Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 1.054302e-01 | |
308 | + Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 9.717737e-02 | |
309 | + Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 3.733815e-03 | |
310 | + Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 1.343921e-02 | |
311 | + Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 3.197949e-04 | |
312 | + Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 2.209469e-05 | |
313 | + Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 3.271759e-06 | |
314 | + Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 9.735506e-02 | |
315 | + Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 1.173874e-01 | |
316 | + Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 1.123251e-03 | |
317 | + Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 3.541591e-04 | |
318 | + Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 1.745908e-04 | |
319 | + Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 4.575104e-02 | |
320 | + Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 2.798491e-05 | |
321 | + Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 5.484884e-05 | |
322 | + Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 1.021279e-04 | |
323 | + Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 5.347373e-04 | |
324 | + Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 3.525913e-06 | |
325 | + Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 7.748274e-03 | |
326 | + Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 1.780844e-01 | |
327 | + Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 1.300791e-01 | |
328 | + Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 3.684438e-02 | |
329 | + Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 6.962680e-03 | |
330 | + Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 1.686158e-04 | |
331 | + Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 4.269706e-03 | |
332 | + Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 4.059669e-02 | |
333 | + Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 3.121575e-02 | |
334 | + Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 7.400626e-04 | |
335 | + Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 3.786909e-04 | |
336 | + Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 1.551147e-03 | |
337 | + Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 5.687665e-01 | |
338 | + Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 4.171584e-04 | |
339 | + Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 1.491506e-05 | |
340 | + Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 3.232217e-03 | |
341 | + Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 7.990929e-01 | |
342 | + Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 4.490230e-02 | |
343 | + Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 5.715611e-02 | |
344 | + Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 1.148549e-03 | |
345 | + Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 4.916563e-01 | |
346 | + Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 5.774399e-05 | |
347 | + Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 3.039169e-05 | |
348 | + | |
349 | + | |
350 | + Elapsed time(omp) for the CIS = 0.034689[s]. | |
351 | 351 | ********** DONE: PM3-CIS ********** |
352 | 352 | |
353 | 353 |
@@ -440,13 +440,13 @@ geometry_end | | ||
440 | 440 | Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744385e-02 |
441 | 441 | Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258093e-02 |
442 | 442 | |
443 | - Elapsed time(omp) for the SCF = 0.039646[s]. | |
443 | + Elapsed time(omp) for the SCF = 0.004125[s]. | |
444 | 444 | ********** DONE: PM3-SCF ********** |
445 | 445 | |
446 | 446 | |
447 | 447 | ********** START: PM3-CIS ********** |
448 | 448 | ----------- START: Calculation of the CIS matrix ----------- |
449 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.062133[s]. | |
449 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027242[s]. | |
450 | 450 | ----------- DONE: Calculation of the CIS matrix ----------- |
451 | 451 | |
452 | 452 | ====== START: Direct-CIS ===== |
@@ -609,59 +609,59 @@ geometry_end | | ||
609 | 609 | Electronic dipole moment: 48 3.556136e-02 -3.925874e-02 -4.577276e-03 5.316776e-02 9.038798e-02 -9.978578e-02 -1.163428e-02 1.351390e-01 |
610 | 610 | Electronic dipole moment: 49 -2.716332e-02 -3.933854e-02 -8.963964e-03 4.863866e-02 -6.904229e-02 -9.998860e-02 -2.278413e-02 1.236272e-01 |
611 | 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 -1.118801e-01 -1.561396e-01 -2.572400e-02 1.938000e-01 -2.843708e-01 -3.968674e-01 -6.538389e-02 4.925906e-01 | |
614 | - Transition dipole moment: 0 -> 2 3.499928e-02 6.456249e-02 1.359875e+00 1.361857e+00 8.895931e-02 1.641015e-01 3.456458e+00 3.461495e+00 | |
615 | - Transition dipole moment: 0 -> 3 1.620469e-01 1.345283e+00 -7.363024e-02 1.357007e+00 4.118823e-01 3.419370e+00 -1.871494e-01 3.449169e+00 | |
616 | - Transition dipole moment: 0 -> 4 -1.745811e-03 -9.046622e-02 -1.316832e-01 1.597737e-01 -4.437410e-03 -2.299422e-01 -3.347053e-01 4.061043e-01 | |
617 | - Transition dipole moment: 0 -> 5 -2.059816e-02 -1.359122e-02 -1.974154e-02 3.160275e-02 -5.235531e-02 -3.454545e-02 -5.017800e-02 8.032620e-02 | |
618 | - Transition dipole moment: 0 -> 6 -2.348923e-03 2.309156e-03 1.808616e-02 1.838365e-02 -5.970367e-03 5.869290e-03 4.597044e-02 4.672660e-02 | |
619 | - Transition dipole moment: 0 -> 7 -6.270550e-02 -5.347479e-03 1.589116e-01 1.709194e-01 -1.593815e-01 -1.359194e-02 4.039130e-01 4.344340e-01 | |
620 | - Transition dipole moment: 0 -> 8 -1.548309e+00 2.493702e-01 5.130615e-02 1.569102e+00 -3.935411e+00 6.338359e-01 1.304073e-01 3.988259e+00 | |
621 | - Transition dipole moment: 0 -> 9 5.792840e-02 2.825594e-02 6.839973e-01 6.870272e-01 1.472393e-01 7.181945e-02 1.738548e+00 1.746249e+00 | |
622 | - Transition dipole moment: 0 -> 10 -1.559247e-01 -6.352230e-01 2.342925e-02 6.544996e-01 -3.963211e-01 -1.614576e+00 5.955122e-02 1.663572e+00 | |
623 | - Transition dipole moment: 0 -> 11 4.369977e-02 1.173712e-01 -2.539828e-02 1.277918e-01 1.110737e-01 2.983279e-01 -6.455601e-02 3.248144e-01 | |
624 | - Transition dipole moment: 0 -> 12 -1.834986e-02 -1.987798e-02 -2.396847e-01 2.412065e-01 -4.664069e-02 -5.052480e-02 -6.092178e-01 6.130860e-01 | |
625 | - Transition dipole moment: 0 -> 13 1.227423e-03 3.438613e-03 -3.686350e-02 3.704387e-02 3.119799e-03 8.740085e-03 -9.369769e-02 9.415614e-02 | |
626 | - Transition dipole moment: 0 -> 14 -4.024471e-03 7.643453e-03 -4.160009e-03 9.587722e-03 -1.022919e-02 1.942772e-02 -1.057369e-02 2.436956e-02 | |
627 | - Transition dipole moment: 0 -> 15 -2.383985e-03 -1.768426e-03 2.177829e-03 3.681529e-03 -6.059486e-03 -4.494892e-03 5.535491e-03 9.357515e-03 | |
628 | - Transition dipole moment: 0 -> 16 7.446030e-03 -3.663412e-02 -6.123668e-01 6.135068e-01 1.892592e-02 -9.311466e-02 -1.556481e+00 1.559379e+00 | |
629 | - Transition dipole moment: 0 -> 17 -4.666991e-03 -6.666697e-01 4.861225e-02 6.684560e-01 -1.186231e-02 -1.694506e+00 1.235600e-01 1.699046e+00 | |
630 | - Transition dipole moment: 0 -> 18 4.204044e-03 6.230644e-02 1.746173e-02 6.484349e-02 1.068562e-02 1.583672e-01 4.438330e-02 1.648157e-01 | |
631 | - Transition dipole moment: 0 -> 19 -2.320036e-03 -2.435415e-02 -2.688765e-02 3.635179e-02 -5.896945e-03 -6.190209e-02 -6.834160e-02 9.239706e-02 | |
632 | - Transition dipole moment: 0 -> 20 -1.307965e-02 1.722642e-02 -1.333458e-02 2.540941e-02 -3.324517e-02 4.378521e-02 -3.389313e-02 6.458429e-02 | |
633 | - Transition dipole moment: 0 -> 21 4.028411e-01 6.173339e-02 1.869835e-02 4.079725e-01 1.023920e+00 1.569106e-01 4.752646e-02 1.036963e+00 | |
634 | - Transition dipole moment: 0 -> 22 -8.600199e-03 -2.076043e-03 -4.296970e-03 9.835513e-03 -2.185953e-02 -5.276777e-03 -1.092181e-02 2.499939e-02 | |
635 | - Transition dipole moment: 0 -> 23 1.363759e-02 -1.117776e-03 2.588301e-04 1.368577e-02 3.466332e-02 -2.841104e-03 6.578806e-04 3.478577e-02 | |
636 | - Transition dipole moment: 0 -> 24 -2.476506e-03 5.413425e-03 1.716354e-02 1.816660e-02 -6.294652e-03 1.375956e-02 4.362537e-02 4.617490e-02 | |
637 | - Transition dipole moment: 0 -> 25 -1.105248e-03 1.532142e-02 -3.839394e-02 4.135289e-02 -2.809261e-03 3.894316e-02 -9.758768e-02 1.051086e-01 | |
638 | - Transition dipole moment: 0 -> 26 -1.992499e-03 6.151972e-04 2.598706e-03 3.331935e-03 -5.064427e-03 1.563676e-03 6.605253e-03 8.468936e-03 | |
639 | - Transition dipole moment: 0 -> 27 3.347173e-03 4.601544e-02 -1.489651e-01 1.559462e-01 8.507667e-03 1.169596e-01 -3.786315e-01 3.963758e-01 | |
640 | - Transition dipole moment: 0 -> 28 -1.924275e-02 8.936595e-02 7.431797e-01 7.487808e-01 -4.891020e-02 2.271456e-01 1.888975e+00 1.903211e+00 | |
641 | - Transition dipole moment: 0 -> 29 -9.484310e-02 6.245072e-01 -8.087426e-02 6.368242e-01 -2.410672e-01 1.587339e+00 -2.055619e-01 1.618646e+00 | |
642 | - Transition dipole moment: 0 -> 30 1.234615e-01 3.129739e-01 1.491411e-02 3.367756e-01 3.138080e-01 7.955004e-01 3.790791e-02 8.559984e-01 | |
643 | - Transition dipole moment: 0 -> 31 4.295496e-02 1.242162e-01 6.373268e-02 1.460707e-01 1.091806e-01 3.157262e-01 1.619923e-01 3.712748e-01 | |
644 | - Transition dipole moment: 0 -> 32 1.073401e-02 -3.104828e-03 1.969018e-02 2.263984e-02 2.728314e-02 -7.891686e-03 5.004746e-02 5.754474e-02 | |
645 | - Transition dipole moment: 0 -> 33 -5.047837e-03 -4.497866e-02 1.043248e-01 1.137199e-01 -1.283032e-02 -1.143244e-01 2.651672e-01 2.890472e-01 | |
646 | - Transition dipole moment: 0 -> 34 3.304446e-02 3.172204e-01 -1.388026e-01 3.478317e-01 8.399066e-02 8.062941e-01 -3.528012e-01 8.841002e-01 | |
647 | - Transition dipole moment: 0 -> 35 -1.493952e-02 -1.471527e-01 -2.666325e-01 3.049098e-01 -3.797248e-02 -3.740248e-01 -6.777124e-01 7.750036e-01 | |
648 | - Transition dipole moment: 0 -> 36 3.953309e-02 4.857131e-04 1.029679e-03 3.954948e-02 1.004831e-01 1.234560e-03 2.617185e-03 1.005248e-01 | |
649 | - Transition dipole moment: 0 -> 37 2.758925e-02 4.403276e-04 5.786379e-03 2.819295e-02 7.012489e-02 1.119201e-03 1.470751e-02 7.165936e-02 | |
650 | - Transition dipole moment: 0 -> 38 5.691333e-02 1.268334e-03 6.590088e-04 5.693128e-02 1.446593e-01 3.223784e-03 1.675034e-03 1.447049e-01 | |
651 | - Transition dipole moment: 0 -> 39 1.083145e+00 -2.032960e-02 -2.609793e-03 1.083339e+00 2.753080e+00 -5.167271e-02 -6.633434e-03 2.753573e+00 | |
652 | - Transition dipole moment: 0 -> 40 2.791807e-02 3.659556e-04 7.817093e-03 2.899413e-02 7.096068e-02 9.301665e-04 1.986907e-02 7.369574e-02 | |
653 | - Transition dipole moment: 0 -> 41 1.057348e-03 4.705854e-03 2.592465e-03 5.475758e-03 2.687511e-03 1.196109e-02 6.589391e-03 1.391799e-02 | |
654 | - Transition dipole moment: 0 -> 42 8.029644e-02 -5.650830e-03 3.345841e-04 8.049573e-02 2.040932e-01 -1.436298e-02 8.504281e-04 2.045998e-01 | |
655 | - Transition dipole moment: 0 -> 43 1.040213e+00 -1.199939e-02 2.954562e-03 1.040286e+00 2.643957e+00 -3.049942e-02 7.509748e-03 2.644144e+00 | |
656 | - Transition dipole moment: 0 -> 44 -3.748781e-02 -1.814168e-02 -2.384997e-01 2.421086e-01 -9.528452e-02 -4.611156e-02 -6.062058e-01 6.153787e-01 | |
657 | - Transition dipole moment: 0 -> 45 -1.547126e-01 -2.241037e-01 1.375738e-02 2.726678e-01 -3.932402e-01 -5.696150e-01 3.496779e-02 6.930525e-01 | |
658 | - Transition dipole moment: 0 -> 46 3.803772e-02 4.187032e-03 4.175900e-03 3.849464e-02 9.668226e-02 1.064238e-02 1.061408e-02 9.784364e-02 | |
659 | - Transition dipole moment: 0 -> 47 -7.926597e-01 3.567195e-02 4.912320e-03 7.934772e-01 -2.014740e+00 9.066908e-02 1.248587e-02 2.016818e+00 | |
660 | - Transition dipole moment: 0 -> 48 2.413417e-03 -4.424704e-03 -6.947222e-03 8.582918e-03 6.134296e-03 -1.124648e-02 -1.765808e-02 2.181561e-02 | |
661 | - Transition dipole moment: 0 -> 49 -1.109537e-03 5.030936e-03 -3.464002e-03 6.208116e-03 -2.820163e-03 1.278737e-02 -8.804616e-03 1.577946e-02 | |
662 | - | |
663 | - | |
664 | - Elapsed time(omp) for the CIS = 0.077902[s]. | |
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] | oscillator strength[a.u.] | | |
613 | + Transition dipole moment: 0 -> 1 -1.118801e-01 -1.561396e-01 -2.572400e-02 1.938000e-01 -2.843708e-01 -3.968674e-01 -6.538389e-02 4.925906e-01 6.741708e-03 | |
614 | + Transition dipole moment: 0 -> 2 3.499928e-02 6.456249e-02 1.359875e+00 1.361857e+00 8.895931e-02 1.641015e-01 3.456458e+00 3.461495e+00 3.528310e-01 | |
615 | + Transition dipole moment: 0 -> 3 1.620469e-01 1.345283e+00 -7.363024e-02 1.357007e+00 4.118823e-01 3.419370e+00 -1.871494e-01 3.449169e+00 3.555012e-01 | |
616 | + Transition dipole moment: 0 -> 4 -1.745811e-03 -9.046622e-02 -1.316832e-01 1.597737e-01 -4.437410e-03 -2.299422e-01 -3.347053e-01 4.061043e-01 4.993763e-03 | |
617 | + Transition dipole moment: 0 -> 5 -2.059816e-02 -1.359122e-02 -1.974154e-02 3.160275e-02 -5.235531e-02 -3.454545e-02 -5.017800e-02 8.032620e-02 1.965003e-04 | |
618 | + Transition dipole moment: 0 -> 6 -2.348923e-03 2.309156e-03 1.808616e-02 1.838365e-02 -5.970367e-03 5.869290e-03 4.597044e-02 4.672660e-02 6.787003e-05 | |
619 | + Transition dipole moment: 0 -> 7 -6.270550e-02 -5.347479e-03 1.589116e-01 1.709194e-01 -1.593815e-01 -1.359194e-02 4.039130e-01 4.344340e-01 6.295042e-03 | |
620 | + Transition dipole moment: 0 -> 8 -1.548309e+00 2.493702e-01 5.130615e-02 1.569102e+00 -3.935411e+00 6.338359e-01 1.304073e-01 3.988259e+00 5.330566e-01 | |
621 | + Transition dipole moment: 0 -> 9 5.792840e-02 2.825594e-02 6.839973e-01 6.870272e-01 1.472393e-01 7.181945e-02 1.738548e+00 1.746249e+00 1.054311e-01 | |
622 | + Transition dipole moment: 0 -> 10 -1.559247e-01 -6.352230e-01 2.342925e-02 6.544996e-01 -3.963211e-01 -1.614576e+00 5.955122e-02 1.663572e+00 9.718057e-02 | |
623 | + Transition dipole moment: 0 -> 11 4.369977e-02 1.173712e-01 -2.539828e-02 1.277918e-01 1.110737e-01 2.983279e-01 -6.455601e-02 3.248144e-01 3.729868e-03 | |
624 | + Transition dipole moment: 0 -> 12 -1.834986e-02 -1.987798e-02 -2.396847e-01 2.412065e-01 -4.664069e-02 -5.052480e-02 -6.092178e-01 6.130860e-01 1.343866e-02 | |
625 | + Transition dipole moment: 0 -> 13 1.227423e-03 3.438613e-03 -3.686350e-02 3.704387e-02 3.119799e-03 8.740085e-03 -9.369769e-02 9.415614e-02 3.193558e-04 | |
626 | + Transition dipole moment: 0 -> 14 -4.024471e-03 7.643453e-03 -4.160009e-03 9.587722e-03 -1.022919e-02 1.942772e-02 -1.057369e-02 2.436956e-02 2.210390e-05 | |
627 | + Transition dipole moment: 0 -> 15 -2.383985e-03 -1.768426e-03 2.177829e-03 3.681529e-03 -6.059486e-03 -4.494892e-03 5.535491e-03 9.357515e-03 3.269518e-06 | |
628 | + Transition dipole moment: 0 -> 16 7.446030e-03 -3.663412e-02 -6.123668e-01 6.135068e-01 1.892592e-02 -9.311466e-02 -1.556481e+00 1.559379e+00 9.735720e-02 | |
629 | + Transition dipole moment: 0 -> 17 -4.666991e-03 -6.666697e-01 4.861225e-02 6.684560e-01 -1.186231e-02 -1.694506e+00 1.235600e-01 1.699046e+00 1.173913e-01 | |
630 | + Transition dipole moment: 0 -> 18 4.204044e-03 6.230644e-02 1.746173e-02 6.484349e-02 1.068562e-02 1.583672e-01 4.438330e-02 1.648157e-01 1.121855e-03 | |
631 | + Transition dipole moment: 0 -> 19 -2.320036e-03 -2.435415e-02 -2.688765e-02 3.635179e-02 -5.896945e-03 -6.190209e-02 -6.834160e-02 9.239706e-02 3.540177e-04 | |
632 | + Transition dipole moment: 0 -> 20 -1.307965e-02 1.722642e-02 -1.333458e-02 2.540941e-02 -3.324517e-02 4.378521e-02 -3.389313e-02 6.458429e-02 1.744340e-04 | |
633 | + Transition dipole moment: 0 -> 21 4.028411e-01 6.173339e-02 1.869835e-02 4.079725e-01 1.023920e+00 1.569106e-01 4.752646e-02 1.036963e+00 4.574948e-02 | |
634 | + Transition dipole moment: 0 -> 22 -8.600199e-03 -2.076043e-03 -4.296970e-03 9.835513e-03 -2.185953e-02 -5.276777e-03 -1.092181e-02 2.499939e-02 2.796911e-05 | |
635 | + Transition dipole moment: 0 -> 23 1.363759e-02 -1.117776e-03 2.588301e-04 1.368577e-02 3.466332e-02 -2.841104e-03 6.578806e-04 3.478577e-02 5.484105e-05 | |
636 | + Transition dipole moment: 0 -> 24 -2.476506e-03 5.413425e-03 1.716354e-02 1.816660e-02 -6.294652e-03 1.375956e-02 4.362537e-02 4.617490e-02 1.019846e-04 | |
637 | + Transition dipole moment: 0 -> 25 -1.105248e-03 1.532142e-02 -3.839394e-02 4.135289e-02 -2.809261e-03 3.894316e-02 -9.758768e-02 1.051086e-01 5.348305e-04 | |
638 | + Transition dipole moment: 0 -> 26 -1.992499e-03 6.151972e-04 2.598706e-03 3.331935e-03 -5.064427e-03 1.563676e-03 6.605253e-03 8.468936e-03 3.493230e-06 | |
639 | + Transition dipole moment: 0 -> 27 3.347173e-03 4.601544e-02 -1.489651e-01 1.559462e-01 8.507667e-03 1.169596e-01 -3.786315e-01 3.963758e-01 7.710504e-03 | |
640 | + Transition dipole moment: 0 -> 28 -1.924275e-02 8.936595e-02 7.431797e-01 7.487808e-01 -4.891020e-02 2.271456e-01 1.888975e+00 1.903211e+00 1.781179e-01 | |
641 | + Transition dipole moment: 0 -> 29 -9.484310e-02 6.245072e-01 -8.087426e-02 6.368242e-01 -2.410672e-01 1.587339e+00 -2.055619e-01 1.618646e+00 1.300881e-01 | |
642 | + Transition dipole moment: 0 -> 30 1.234615e-01 3.129739e-01 1.491411e-02 3.367756e-01 3.138080e-01 7.955004e-01 3.790791e-02 8.559984e-01 3.685135e-02 | |
643 | + Transition dipole moment: 0 -> 31 4.295496e-02 1.242162e-01 6.373268e-02 1.460707e-01 1.091806e-01 3.157262e-01 1.619923e-01 3.712748e-01 6.952588e-03 | |
644 | + Transition dipole moment: 0 -> 32 1.073401e-02 -3.104828e-03 1.969018e-02 2.263984e-02 2.728314e-02 -7.891686e-03 5.004746e-02 5.754474e-02 1.685292e-04 | |
645 | + Transition dipole moment: 0 -> 33 -5.047837e-03 -4.497866e-02 1.043248e-01 1.137199e-01 -1.283032e-02 -1.143244e-01 2.651672e-01 2.890472e-01 4.267472e-03 | |
646 | + Transition dipole moment: 0 -> 34 3.304446e-02 3.172204e-01 -1.388026e-01 3.478317e-01 8.399066e-02 8.062941e-01 -3.528012e-01 8.841002e-01 4.059402e-02 | |
647 | + Transition dipole moment: 0 -> 35 -1.493952e-02 -1.471527e-01 -2.666325e-01 3.049098e-01 -3.797248e-02 -3.740248e-01 -6.777124e-01 7.750036e-01 3.121566e-02 | |
648 | + Transition dipole moment: 0 -> 36 3.953309e-02 4.857131e-04 1.029679e-03 3.954948e-02 1.004831e-01 1.234560e-03 2.617185e-03 1.005248e-01 7.395903e-04 | |
649 | + Transition dipole moment: 0 -> 37 2.758925e-02 4.403276e-04 5.786379e-03 2.819295e-02 7.012489e-02 1.119201e-03 1.470751e-02 7.165936e-02 3.783694e-04 | |
650 | + Transition dipole moment: 0 -> 38 5.691333e-02 1.268334e-03 6.590088e-04 5.693128e-02 1.446593e-01 3.223784e-03 1.675034e-03 1.447049e-01 1.549642e-03 | |
651 | + Transition dipole moment: 0 -> 39 1.083145e+00 -2.032960e-02 -2.609793e-03 1.083339e+00 2.753080e+00 -5.167271e-02 -6.633434e-03 2.753573e+00 5.687793e-01 | |
652 | + Transition dipole moment: 0 -> 40 2.791807e-02 3.659556e-04 7.817093e-03 2.899413e-02 7.096068e-02 9.301665e-04 1.986907e-02 7.369574e-02 4.169409e-04 | |
653 | + Transition dipole moment: 0 -> 41 1.057348e-03 4.705854e-03 2.592465e-03 5.475758e-03 2.687511e-03 1.196109e-02 6.589391e-03 1.391799e-02 1.492847e-05 | |
654 | + Transition dipole moment: 0 -> 42 8.029644e-02 -5.650830e-03 3.345841e-04 8.049573e-02 2.040932e-01 -1.436298e-02 8.504281e-04 2.045998e-01 3.230209e-03 | |
655 | + Transition dipole moment: 0 -> 43 1.040213e+00 -1.199939e-02 2.954562e-03 1.040286e+00 2.643957e+00 -3.049942e-02 7.509748e-03 2.644144e+00 7.991098e-01 | |
656 | + Transition dipole moment: 0 -> 44 -3.748781e-02 -1.814168e-02 -2.384997e-01 2.421086e-01 -9.528452e-02 -4.611156e-02 -6.062058e-01 6.153787e-01 4.490057e-02 | |
657 | + Transition dipole moment: 0 -> 45 -1.547126e-01 -2.241037e-01 1.375738e-02 2.726678e-01 -3.932402e-01 -5.696150e-01 3.496779e-02 6.930525e-01 5.714844e-02 | |
658 | + Transition dipole moment: 0 -> 46 3.803772e-02 4.187032e-03 4.175900e-03 3.849464e-02 9.668226e-02 1.064238e-02 1.061408e-02 9.784364e-02 1.148269e-03 | |
659 | + Transition dipole moment: 0 -> 47 -7.926597e-01 3.567195e-02 4.912320e-03 7.934772e-01 -2.014740e+00 9.066908e-02 1.248587e-02 2.016818e+00 4.916558e-01 | |
660 | + Transition dipole moment: 0 -> 48 2.413417e-03 -4.424704e-03 -6.947222e-03 8.582918e-03 6.134296e-03 -1.124648e-02 -1.765808e-02 2.181561e-02 5.777065e-05 | |
661 | + Transition dipole moment: 0 -> 49 -1.109537e-03 5.030936e-03 -3.464002e-03 6.208116e-03 -2.820163e-03 1.278737e-02 -8.804616e-03 1.577946e-02 3.035523e-05 | |
662 | + | |
663 | + | |
664 | + Elapsed time(omp) for the CIS = 0.033857[s]. | |
665 | 665 | ********** DONE: PM3-CIS ********** |
666 | 666 | |
667 | 667 |
@@ -756,13 +756,13 @@ geometry_end | | ||
756 | 756 | Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744293e-02 |
757 | 757 | Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257983e-02 |
758 | 758 | |
759 | - Elapsed time(omp) for the SCF = 0.102181[s]. | |
759 | + Elapsed time(omp) for the SCF = 0.004297[s]. | |
760 | 760 | ********** DONE: PM3-SCF ********** |
761 | 761 | |
762 | 762 | |
763 | 763 | ********** START: PM3-CIS ********** |
764 | 764 | ----------- START: Calculation of the CIS matrix ----------- |
765 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.158114[s]. | |
765 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.029052[s]. | |
766 | 766 | ----------- DONE: Calculation of the CIS matrix ----------- |
767 | 767 | |
768 | 768 | ====== START: Direct-CIS ===== |
@@ -925,59 +925,59 @@ geometry_end | | ||
925 | 925 | Electronic dipole moment: 48 3.556161e-02 -3.924411e-02 -4.579952e-03 5.315735e-02 9.038861e-02 -9.974860e-02 -1.164108e-02 1.351125e-01 |
926 | 926 | Electronic dipole moment: 49 -2.709175e-02 -3.933708e-02 -8.952460e-03 4.859542e-02 -6.886038e-02 -9.998490e-02 -2.275489e-02 1.235173e-01 |
927 | 927 | |
928 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
929 | - Transition dipole moment: 0 -> 1 -1.119984e-01 -1.560199e-01 -2.569334e-02 1.937679e-01 -2.846715e-01 -3.965631e-01 -6.530597e-02 4.925090e-01 | |
930 | - Transition dipole moment: 0 -> 2 3.496928e-02 6.451189e-02 1.359886e+00 1.361864e+00 8.888307e-02 1.639729e-01 3.456486e+00 3.461515e+00 | |
931 | - Transition dipole moment: 0 -> 3 1.619296e-01 1.345347e+00 -7.355501e-02 1.357052e+00 4.115842e-01 3.419532e+00 -1.869582e-01 3.449283e+00 | |
932 | - Transition dipole moment: 0 -> 4 -1.736541e-03 -9.034610e-02 -1.315873e-01 1.596266e-01 -4.413849e-03 -2.296369e-01 -3.344617e-01 4.057305e-01 | |
933 | - Transition dipole moment: 0 -> 5 -2.058246e-02 -1.358880e-02 -1.968953e-02 3.155900e-02 -5.231541e-02 -3.453928e-02 -5.004580e-02 8.021500e-02 | |
934 | - Transition dipole moment: 0 -> 6 -2.332267e-03 2.308572e-03 1.808554e-02 1.838085e-02 -5.928032e-03 5.867806e-03 4.596887e-02 4.671948e-02 | |
935 | - Transition dipole moment: 0 -> 7 -6.224420e-02 -5.426977e-03 1.587620e-01 1.706141e-01 -1.582090e-01 -1.379400e-02 4.035330e-01 4.336579e-01 | |
936 | - Transition dipole moment: 0 -> 8 -1.548343e+00 2.493117e-01 5.135775e-02 1.569127e+00 -3.935495e+00 6.336872e-01 1.305384e-01 3.988323e+00 | |
937 | - Transition dipole moment: 0 -> 9 5.793571e-02 2.822042e-02 6.840106e-01 6.870396e-01 1.472579e-01 7.172916e-02 1.738582e+00 1.746281e+00 | |
938 | - Transition dipole moment: 0 -> 10 -1.559541e-01 -6.352502e-01 2.339943e-02 6.545319e-01 -3.963959e-01 -1.614645e+00 5.947544e-02 1.663654e+00 | |
939 | - Transition dipole moment: 0 -> 11 4.364537e-02 1.171825e-01 -2.539801e-02 1.275998e-01 1.109355e-01 2.978482e-01 -6.455531e-02 3.243264e-01 | |
940 | - Transition dipole moment: 0 -> 12 -1.834625e-02 -1.986491e-02 -2.396537e-01 2.411744e-01 -4.663153e-02 -5.049157e-02 -6.091391e-01 6.130043e-01 | |
941 | - Transition dipole moment: 0 -> 13 1.231393e-03 3.446340e-03 -3.678745e-02 3.696905e-02 3.129889e-03 8.759723e-03 -9.350440e-02 9.396596e-02 | |
942 | - Transition dipole moment: 0 -> 14 -4.024186e-03 7.647373e-03 -4.161367e-03 9.591317e-03 -1.022846e-02 1.943769e-02 -1.057714e-02 2.437870e-02 | |
943 | - Transition dipole moment: 0 -> 15 -2.384005e-03 -1.766471e-03 2.174929e-03 3.678888e-03 -6.059538e-03 -4.489921e-03 5.528120e-03 9.350803e-03 | |
944 | - Transition dipole moment: 0 -> 16 7.435555e-03 -3.661042e-02 -6.123929e-01 6.135314e-01 1.889930e-02 -9.305443e-02 -1.556548e+00 1.559441e+00 | |
945 | - Transition dipole moment: 0 -> 17 -4.707598e-03 -6.667113e-01 4.858313e-02 6.684956e-01 -1.196552e-02 -1.694611e+00 1.234860e-01 1.699147e+00 | |
946 | - Transition dipole moment: 0 -> 18 4.191460e-03 6.219428e-02 1.743438e-02 6.472754e-02 1.065363e-02 1.580821e-01 4.431378e-02 1.645210e-01 | |
947 | - Transition dipole moment: 0 -> 19 -2.314638e-03 -2.434622e-02 -2.686938e-02 3.633262e-02 -5.883223e-03 -6.188192e-02 -6.829517e-02 9.234833e-02 | |
948 | - Transition dipole moment: 0 -> 20 -1.303340e-02 1.721684e-02 -1.333150e-02 2.537751e-02 -3.312761e-02 4.376084e-02 -3.388530e-02 6.450321e-02 | |
949 | - Transition dipole moment: 0 -> 21 4.028213e-01 6.168241e-02 1.869551e-02 4.079452e-01 1.023870e+00 1.567811e-01 4.751926e-02 1.036893e+00 | |
950 | - Transition dipole moment: 0 -> 22 -8.598149e-03 -2.073383e-03 -4.289545e-03 9.829917e-03 -2.185432e-02 -5.270014e-03 -1.090294e-02 2.498516e-02 | |
951 | - Transition dipole moment: 0 -> 23 1.363783e-02 -1.118020e-03 2.571113e-04 1.368600e-02 3.466392e-02 -2.841724e-03 6.535120e-04 3.478635e-02 | |
952 | - Transition dipole moment: 0 -> 24 -2.472424e-03 5.398354e-03 1.713429e-02 1.813392e-02 -6.284277e-03 1.372125e-02 4.355103e-02 4.609183e-02 | |
953 | - Transition dipole moment: 0 -> 25 -1.103686e-03 1.532477e-02 -3.839142e-02 4.135176e-02 -2.805291e-03 3.895169e-02 -9.758128e-02 1.051057e-01 | |
954 | - Transition dipole moment: 0 -> 26 -1.990880e-03 5.917479e-04 2.564653e-03 3.300184e-03 -5.060314e-03 1.504073e-03 6.518700e-03 8.388234e-03 | |
955 | - Transition dipole moment: 0 -> 27 3.322953e-03 4.604033e-02 -1.477002e-01 1.547452e-01 8.446106e-03 1.170229e-01 -3.754164e-01 3.933232e-01 | |
956 | - Transition dipole moment: 0 -> 28 -1.923864e-02 8.921264e-02 7.434244e-01 7.490053e-01 -4.889975e-02 2.267560e-01 1.889597e+00 1.903782e+00 | |
957 | - Transition dipole moment: 0 -> 29 -9.481496e-02 6.245910e-01 -8.081888e-02 6.368952e-01 -2.409956e-01 1.587552e+00 -2.054211e-01 1.618827e+00 | |
958 | - Transition dipole moment: 0 -> 30 1.235251e-01 3.130559e-01 1.499353e-02 3.368787e-01 3.139696e-01 7.957090e-01 3.810975e-02 8.562605e-01 | |
959 | - Transition dipole moment: 0 -> 31 4.282350e-02 1.238672e-01 6.370477e-02 1.457231e-01 1.088465e-01 3.148391e-01 1.619214e-01 3.703914e-01 | |
960 | - Transition dipole moment: 0 -> 32 1.072776e-02 -3.069217e-03 1.968252e-02 2.262535e-02 2.726724e-02 -7.801172e-03 5.002799e-02 5.750792e-02 | |
961 | - Transition dipole moment: 0 -> 33 -5.044304e-03 -4.495567e-02 1.042440e-01 1.136366e-01 -1.282134e-02 -1.142659e-01 2.649619e-01 2.888355e-01 | |
962 | - Transition dipole moment: 0 -> 34 3.302498e-02 3.172383e-01 -1.386935e-01 3.478026e-01 8.394114e-02 8.063394e-01 -3.525238e-01 8.840263e-01 | |
963 | - Transition dipole moment: 0 -> 35 -1.490833e-02 -1.469826e-01 -2.667185e-01 3.049015e-01 -3.789321e-02 -3.735927e-01 -6.779309e-01 7.749824e-01 | |
964 | - Transition dipole moment: 0 -> 36 3.949996e-02 4.843185e-04 1.028975e-03 3.951633e-02 1.003989e-01 1.231015e-03 2.615394e-03 1.004405e-01 | |
965 | - Transition dipole moment: 0 -> 37 2.755721e-02 4.400603e-04 5.784148e-03 2.816114e-02 7.004346e-02 1.118522e-03 1.470184e-02 7.157850e-02 | |
966 | - Transition dipole moment: 0 -> 38 5.683856e-02 1.270445e-03 6.591743e-04 5.685658e-02 1.444692e-01 3.229149e-03 1.675454e-03 1.445150e-01 | |
967 | - Transition dipole moment: 0 -> 39 1.083173e+00 -2.032417e-02 -2.607368e-03 1.083367e+00 2.753153e+00 -5.165891e-02 -6.627270e-03 2.753645e+00 | |
968 | - Transition dipole moment: 0 -> 40 2.789919e-02 3.660535e-04 7.804889e-03 2.897266e-02 7.091269e-02 9.304153e-04 1.983805e-02 7.364118e-02 | |
969 | - Transition dipole moment: 0 -> 41 1.130867e-03 4.699105e-03 2.592582e-03 5.484700e-03 2.874377e-03 1.194394e-02 6.589688e-03 1.394072e-02 | |
970 | - Transition dipole moment: 0 -> 42 8.022908e-02 -5.663594e-03 3.328791e-04 8.042943e-02 2.039220e-01 -1.439542e-02 8.460945e-04 2.044313e-01 | |
971 | - Transition dipole moment: 0 -> 43 1.040239e+00 -1.200435e-02 2.953997e-03 1.040312e+00 2.644024e+00 -3.051203e-02 7.508312e-03 2.644211e+00 | |
972 | - Transition dipole moment: 0 -> 44 -3.745966e-02 -1.812880e-02 -2.384954e-01 2.420990e-01 -9.521298e-02 -4.607883e-02 -6.061950e-01 6.153545e-01 | |
973 | - Transition dipole moment: 0 -> 45 -1.546005e-01 -2.241142e-01 1.374321e-02 2.726121e-01 -3.929552e-01 -5.696416e-01 3.493177e-02 6.929110e-01 | |
974 | - Transition dipole moment: 0 -> 46 3.802037e-02 4.175555e-03 4.168838e-03 3.847548e-02 9.663815e-02 1.061320e-02 1.059613e-02 9.779494e-02 | |
975 | - Transition dipole moment: 0 -> 47 -7.926596e-01 3.564480e-02 4.907864e-03 7.934758e-01 -2.014740e+00 9.060006e-02 1.247455e-02 2.016815e+00 | |
976 | - Transition dipole moment: 0 -> 48 2.441060e-03 -4.423842e-03 -6.943960e-03 8.587650e-03 6.204557e-03 -1.124429e-02 -1.764979e-02 2.182763e-02 | |
977 | - Transition dipole moment: 0 -> 49 -1.068316e-03 5.026705e-03 -3.463619e-03 6.197235e-03 -2.715390e-03 1.277661e-02 -8.803642e-03 1.575180e-02 | |
978 | - | |
979 | - | |
980 | - Elapsed time(omp) for the CIS = 0.178719[s]. | |
928 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
929 | + Transition dipole moment: 0 -> 1 -1.119984e-01 -1.560199e-01 -2.569334e-02 1.937679e-01 -2.846715e-01 -3.965631e-01 -6.530597e-02 4.925090e-01 6.739412e-03 | |
930 | + Transition dipole moment: 0 -> 2 3.496928e-02 6.451189e-02 1.359886e+00 1.361864e+00 8.888307e-02 1.639729e-01 3.456486e+00 3.461515e+00 3.528328e-01 | |
931 | + Transition dipole moment: 0 -> 3 1.619296e-01 1.345347e+00 -7.355501e-02 1.357052e+00 4.115842e-01 3.419532e+00 -1.869582e-01 3.449283e+00 3.555195e-01 | |
932 | + Transition dipole moment: 0 -> 4 -1.736541e-03 -9.034610e-02 -1.315873e-01 1.596266e-01 -4.413849e-03 -2.296369e-01 -3.344617e-01 4.057305e-01 4.984567e-03 | |
933 | + Transition dipole moment: 0 -> 5 -2.058246e-02 -1.358880e-02 -1.968953e-02 3.155900e-02 -5.231541e-02 -3.453928e-02 -5.004580e-02 8.021500e-02 1.959563e-04 | |
934 | + Transition dipole moment: 0 -> 6 -2.332267e-03 2.308572e-03 1.808554e-02 1.838085e-02 -5.928032e-03 5.867806e-03 4.596887e-02 4.671948e-02 6.784850e-05 | |
935 | + Transition dipole moment: 0 -> 7 -6.224420e-02 -5.426977e-03 1.587620e-01 1.706141e-01 -1.582090e-01 -1.379400e-02 4.035330e-01 4.336579e-01 6.272473e-03 | |
936 | + Transition dipole moment: 0 -> 8 -1.548343e+00 2.493117e-01 5.135775e-02 1.569127e+00 -3.935495e+00 6.336872e-01 1.305384e-01 3.988323e+00 5.330814e-01 | |
937 | + Transition dipole moment: 0 -> 9 5.793571e-02 2.822042e-02 6.840106e-01 6.870396e-01 1.472579e-01 7.172916e-02 1.738582e+00 1.746281e+00 1.054352e-01 | |
938 | + Transition dipole moment: 0 -> 10 -1.559541e-01 -6.352502e-01 2.339943e-02 6.545319e-01 -3.963959e-01 -1.614645e+00 5.947544e-02 1.663654e+00 9.718984e-02 | |
939 | + Transition dipole moment: 0 -> 11 4.364537e-02 1.171825e-01 -2.539801e-02 1.275998e-01 1.109355e-01 2.978482e-01 -6.455531e-02 3.243264e-01 3.718627e-03 | |
940 | + Transition dipole moment: 0 -> 12 -1.834625e-02 -1.986491e-02 -2.396537e-01 2.411744e-01 -4.663153e-02 -5.049157e-02 -6.091391e-01 6.130043e-01 1.343481e-02 | |
941 | + Transition dipole moment: 0 -> 13 1.231393e-03 3.446340e-03 -3.678745e-02 3.696905e-02 3.129889e-03 8.759723e-03 -9.350440e-02 9.396596e-02 3.180628e-04 | |
942 | + Transition dipole moment: 0 -> 14 -4.024186e-03 7.647373e-03 -4.161367e-03 9.591317e-03 -1.022846e-02 1.943769e-02 -1.057714e-02 2.437870e-02 2.212030e-05 | |
943 | + Transition dipole moment: 0 -> 15 -2.384005e-03 -1.766471e-03 2.174929e-03 3.678888e-03 -6.059538e-03 -4.489921e-03 5.528120e-03 9.350803e-03 3.264787e-06 | |
944 | + Transition dipole moment: 0 -> 16 7.435555e-03 -3.661042e-02 -6.123929e-01 6.135314e-01 1.889930e-02 -9.305443e-02 -1.556548e+00 1.559441e+00 9.736624e-02 | |
945 | + Transition dipole moment: 0 -> 17 -4.707598e-03 -6.667113e-01 4.858313e-02 6.684956e-01 -1.196552e-02 -1.694611e+00 1.234860e-01 1.699147e+00 1.174056e-01 | |
946 | + Transition dipole moment: 0 -> 18 4.191460e-03 6.219428e-02 1.743438e-02 6.472754e-02 1.065363e-02 1.580821e-01 4.431378e-02 1.645210e-01 1.117860e-03 | |
947 | + Transition dipole moment: 0 -> 19 -2.314638e-03 -2.434622e-02 -2.686938e-02 3.633262e-02 -5.883223e-03 -6.188192e-02 -6.829517e-02 9.234833e-02 3.536496e-04 | |
948 | + Transition dipole moment: 0 -> 20 -1.303340e-02 1.721684e-02 -1.333150e-02 2.537751e-02 -3.312761e-02 4.376084e-02 -3.388530e-02 6.450321e-02 1.739977e-04 | |
949 | + Transition dipole moment: 0 -> 21 4.028213e-01 6.168241e-02 1.869551e-02 4.079452e-01 1.023870e+00 1.567811e-01 4.751926e-02 1.036893e+00 4.574399e-02 | |
950 | + Transition dipole moment: 0 -> 22 -8.598149e-03 -2.073383e-03 -4.289545e-03 9.829917e-03 -2.185432e-02 -5.270014e-03 -1.090294e-02 2.498516e-02 2.793730e-05 | |
951 | + Transition dipole moment: 0 -> 23 1.363783e-02 -1.118020e-03 2.571113e-04 1.368600e-02 3.466392e-02 -2.841724e-03 6.535120e-04 3.478635e-02 5.484249e-05 | |
952 | + Transition dipole moment: 0 -> 24 -2.472424e-03 5.398354e-03 1.713429e-02 1.813392e-02 -6.284277e-03 1.372125e-02 4.355103e-02 4.609183e-02 1.016175e-04 | |
953 | + Transition dipole moment: 0 -> 25 -1.103686e-03 1.532477e-02 -3.839142e-02 4.135176e-02 -2.805291e-03 3.895169e-02 -9.758128e-02 1.051057e-01 5.347955e-04 | |
954 | + Transition dipole moment: 0 -> 26 -1.990880e-03 5.917479e-04 2.564653e-03 3.300184e-03 -5.060314e-03 1.504073e-03 6.518700e-03 8.388234e-03 3.426937e-06 | |
955 | + Transition dipole moment: 0 -> 27 3.322953e-03 4.604033e-02 -1.477002e-01 1.547452e-01 8.446106e-03 1.170229e-01 -3.754164e-01 3.933232e-01 7.592086e-03 | |
956 | + Transition dipole moment: 0 -> 28 -1.923864e-02 8.921264e-02 7.434244e-01 7.490053e-01 -4.889975e-02 2.267560e-01 1.889597e+00 1.903782e+00 1.782248e-01 | |
957 | + Transition dipole moment: 0 -> 29 -9.481496e-02 6.245910e-01 -8.081888e-02 6.368952e-01 -2.409956e-01 1.587552e+00 -2.054211e-01 1.618827e+00 1.301166e-01 | |
958 | + Transition dipole moment: 0 -> 30 1.235251e-01 3.130559e-01 1.499353e-02 3.368787e-01 3.139696e-01 7.957090e-01 3.810975e-02 8.562605e-01 3.687361e-02 | |
959 | + Transition dipole moment: 0 -> 31 4.282350e-02 1.238672e-01 6.370477e-02 1.457231e-01 1.088465e-01 3.148391e-01 1.619214e-01 3.703914e-01 6.919520e-03 | |
960 | + Transition dipole moment: 0 -> 32 1.072776e-02 -3.069217e-03 1.968252e-02 2.262535e-02 2.726724e-02 -7.801172e-03 5.002799e-02 5.750792e-02 1.683124e-04 | |
961 | + Transition dipole moment: 0 -> 33 -5.044304e-03 -4.495567e-02 1.042440e-01 1.136366e-01 -1.282134e-02 -1.142659e-01 2.649619e-01 2.888355e-01 4.261185e-03 | |
962 | + Transition dipole moment: 0 -> 34 3.302498e-02 3.172383e-01 -1.386935e-01 3.478026e-01 8.394114e-02 8.063394e-01 -3.525238e-01 8.840263e-01 4.058685e-02 | |
963 | + Transition dipole moment: 0 -> 35 -1.490833e-02 -1.469826e-01 -2.667185e-01 3.049015e-01 -3.789321e-02 -3.735927e-01 -6.779309e-01 7.749824e-01 3.121366e-02 | |
964 | + Transition dipole moment: 0 -> 36 3.949996e-02 4.843185e-04 1.028975e-03 3.951633e-02 1.003989e-01 1.231015e-03 2.615394e-03 1.004405e-01 7.383483e-04 | |
965 | + Transition dipole moment: 0 -> 37 2.755721e-02 4.400603e-04 5.784148e-03 2.816114e-02 7.004346e-02 1.118522e-03 1.470184e-02 7.157850e-02 3.775143e-04 | |
966 | + Transition dipole moment: 0 -> 38 5.683856e-02 1.270445e-03 6.591743e-04 5.685658e-02 1.444692e-01 3.229149e-03 1.675454e-03 1.445150e-01 1.545567e-03 | |
967 | + Transition dipole moment: 0 -> 39 1.083173e+00 -2.032417e-02 -2.607368e-03 1.083367e+00 2.753153e+00 -5.165891e-02 -6.627270e-03 2.753645e+00 5.688080e-01 | |
968 | + Transition dipole moment: 0 -> 40 2.789919e-02 3.660535e-04 7.804889e-03 2.897266e-02 7.091269e-02 9.304153e-04 1.983805e-02 7.364118e-02 4.163229e-04 | |
969 | + Transition dipole moment: 0 -> 41 1.130867e-03 4.699105e-03 2.592582e-03 5.484700e-03 2.874377e-03 1.194394e-02 6.589688e-03 1.394072e-02 1.497728e-05 | |
970 | + Transition dipole moment: 0 -> 42 8.022908e-02 -5.663594e-03 3.328791e-04 8.042943e-02 2.039220e-01 -1.439542e-02 8.460945e-04 2.044313e-01 3.224875e-03 | |
971 | + Transition dipole moment: 0 -> 43 1.040239e+00 -1.200435e-02 2.953997e-03 1.040312e+00 2.644024e+00 -3.051203e-02 7.508312e-03 2.644211e+00 7.991475e-01 | |
972 | + Transition dipole moment: 0 -> 44 -3.745966e-02 -1.812880e-02 -2.384954e-01 2.420990e-01 -9.521298e-02 -4.607883e-02 -6.061950e-01 6.153545e-01 4.489683e-02 | |
973 | + Transition dipole moment: 0 -> 45 -1.546005e-01 -2.241142e-01 1.374321e-02 2.726121e-01 -3.929552e-01 -5.696416e-01 3.493177e-02 6.929110e-01 5.712471e-02 | |
974 | + Transition dipole moment: 0 -> 46 3.802037e-02 4.175555e-03 4.168838e-03 3.847548e-02 9.663815e-02 1.061320e-02 1.059613e-02 9.779494e-02 1.147123e-03 | |
975 | + Transition dipole moment: 0 -> 47 -7.926596e-01 3.564480e-02 4.907864e-03 7.934758e-01 -2.014740e+00 9.060006e-02 1.247455e-02 2.016815e+00 4.916526e-01 | |
976 | + Transition dipole moment: 0 -> 48 2.441060e-03 -4.423842e-03 -6.943960e-03 8.587650e-03 6.204557e-03 -1.124429e-02 -1.764979e-02 2.182763e-02 5.783419e-05 | |
977 | + Transition dipole moment: 0 -> 49 -1.068316e-03 5.026705e-03 -3.463619e-03 6.197235e-03 -2.715390e-03 1.277661e-02 -8.803642e-03 1.575180e-02 3.024873e-05 | |
978 | + | |
979 | + | |
980 | + Elapsed time(omp) for the CIS = 0.035685[s]. | |
981 | 981 | ********** DONE: PM3-CIS ********** |
982 | 982 | |
983 | 983 |
@@ -1073,13 +1073,13 @@ geometry_end | | ||
1073 | 1073 | Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744136e-02 |
1074 | 1074 | Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257749e-02 |
1075 | 1075 | |
1076 | - Elapsed time(omp) for the SCF = 0.061968[s]. | |
1076 | + Elapsed time(omp) for the SCF = 0.004649[s]. | |
1077 | 1077 | ********** DONE: PM3-SCF ********** |
1078 | 1078 | |
1079 | 1079 | |
1080 | 1080 | ********** START: PM3-CIS ********** |
1081 | 1081 | ----------- START: Calculation of the CIS matrix ----------- |
1082 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.168581[s]. | |
1082 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027016[s]. | |
1083 | 1083 | ----------- DONE: Calculation of the CIS matrix ----------- |
1084 | 1084 | |
1085 | 1085 | ====== START: Direct-CIS ===== |
@@ -1242,59 +1242,59 @@ geometry_end | | ||
1242 | 1242 | Electronic dipole moment: 48 3.556052e-02 -3.922094e-02 -4.585116e-03 5.313997e-02 9.038585e-02 -9.968971e-02 -1.165420e-02 1.350684e-01 |
1243 | 1243 | Electronic dipole moment: 49 -2.697313e-02 -3.933635e-02 -8.934171e-03 4.852543e-02 -6.855888e-02 -9.998304e-02 -2.270840e-02 1.233394e-01 |
1244 | 1244 | |
1245 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
1246 | - Transition dipole moment: 0 -> 1 -1.121970e-01 -1.558206e-01 -2.564231e-02 1.937156e-01 -2.851764e-01 -3.960564e-01 -6.517626e-02 4.923761e-01 | |
1247 | - Transition dipole moment: 0 -> 2 3.491910e-02 6.442664e-02 1.359904e+00 1.361877e+00 8.875552e-02 1.637562e-01 3.456533e+00 3.461548e+00 | |
1248 | - Transition dipole moment: 0 -> 3 1.617338e-01 1.345452e+00 -7.342873e-02 1.357126e+00 4.110863e-01 3.419800e+00 -1.866373e-01 3.449472e+00 | |
1249 | - Transition dipole moment: 0 -> 4 -1.721278e-03 -9.014630e-02 -1.314297e-01 1.593834e-01 -4.375054e-03 -2.291291e-01 -3.340610e-01 4.051123e-01 | |
1250 | - Transition dipole moment: 0 -> 5 -2.055527e-02 -1.358314e-02 -1.960316e-02 3.148500e-02 -5.224631e-02 -3.452490e-02 -4.982628e-02 8.002689e-02 | |
1251 | - Transition dipole moment: 0 -> 6 -2.305585e-03 2.310067e-03 1.808456e-02 1.837671e-02 -5.860213e-03 5.871607e-03 4.596637e-02 4.670893e-02 | |
1252 | - Transition dipole moment: 0 -> 7 -6.147443e-02 -5.559361e-03 1.585075e-01 1.701019e-01 -1.562524e-01 -1.413049e-02 4.028861e-01 4.323560e-01 | |
1253 | - Transition dipole moment: 0 -> 8 -1.548396e+00 2.492120e-01 5.144380e-02 1.569166e+00 -3.935631e+00 6.334338e-01 1.307571e-01 3.988424e+00 | |
1254 | - Transition dipole moment: 0 -> 9 5.794824e-02 2.816020e-02 6.840325e-01 6.870600e-01 1.472898e-01 7.157610e-02 1.738638e+00 1.746333e+00 | |
1255 | - Transition dipole moment: 0 -> 10 -1.560040e-01 -6.352939e-01 2.334903e-02 6.545844e-01 -3.965226e-01 -1.614756e+00 5.934733e-02 1.663788e+00 | |
1256 | - Transition dipole moment: 0 -> 11 4.355467e-02 1.168640e-01 -2.539717e-02 1.272762e-01 1.107049e-01 2.970387e-01 -6.455319e-02 3.235038e-01 | |
1257 | - Transition dipole moment: 0 -> 12 -1.834042e-02 -1.984273e-02 -2.395968e-01 2.411156e-01 -4.661671e-02 -5.043520e-02 -6.089945e-01 6.128549e-01 | |
1258 | - Transition dipole moment: 0 -> 13 1.238105e-03 3.459687e-03 -3.666017e-02 3.684386e-02 3.146949e-03 8.793648e-03 -9.318087e-02 9.364777e-02 | |
1259 | - Transition dipole moment: 0 -> 14 -4.024185e-03 7.653248e-03 -4.163319e-03 9.596848e-03 -1.022846e-02 1.945262e-02 -1.058210e-02 2.439276e-02 | |
1260 | - Transition dipole moment: 0 -> 15 -2.384230e-03 -1.762949e-03 2.170628e-03 3.674801e-03 -6.060109e-03 -4.480970e-03 5.517186e-03 9.340415e-03 | |
1261 | - Transition dipole moment: 0 -> 16 7.418342e-03 -3.657106e-02 -6.124390e-01 6.135748e-01 1.885555e-02 -9.295438e-02 -1.556665e+00 1.559552e+00 | |
1262 | - Transition dipole moment: 0 -> 17 -4.774490e-03 -6.667828e-01 4.853472e-02 6.685639e-01 -1.213555e-02 -1.694793e+00 1.233630e-01 1.699320e+00 | |
1263 | - Transition dipole moment: 0 -> 18 4.170752e-03 6.200727e-02 1.738881e-02 6.453423e-02 1.060100e-02 1.576068e-01 4.419795e-02 1.640297e-01 | |
1264 | - Transition dipole moment: 0 -> 19 -2.305769e-03 -2.433332e-02 -2.683933e-02 3.630119e-02 -5.860682e-03 -6.184913e-02 -6.821878e-02 9.226844e-02 | |
1265 | - Transition dipole moment: 0 -> 20 -1.295665e-02 1.719985e-02 -1.332628e-02 2.532389e-02 -3.293254e-02 4.371767e-02 -3.387203e-02 6.436693e-02 | |
1266 | - Transition dipole moment: 0 -> 21 4.027884e-01 6.159647e-02 1.869069e-02 4.078994e-01 1.023786e+00 1.565626e-01 4.750702e-02 1.036777e+00 | |
1267 | - Transition dipole moment: 0 -> 22 -8.595610e-03 -2.069245e-03 -4.278321e-03 9.821930e-03 -2.184787e-02 -5.259497e-03 -1.087441e-02 2.496486e-02 | |
1268 | - Transition dipole moment: 0 -> 23 1.363987e-02 -1.118099e-03 2.545666e-04 1.368799e-02 3.466910e-02 -2.841925e-03 6.470439e-04 3.479140e-02 | |
1269 | - Transition dipole moment: 0 -> 24 -2.466772e-03 5.373870e-03 1.708608e-02 1.808031e-02 -6.269909e-03 1.365902e-02 4.342849e-02 4.595557e-02 | |
1270 | - Transition dipole moment: 0 -> 25 -1.100990e-03 1.533013e-02 -3.838539e-02 4.134807e-02 -2.798437e-03 3.896532e-02 -9.756594e-02 1.050963e-01 | |
1271 | - Transition dipole moment: 0 -> 26 -1.988173e-03 5.534196e-04 2.511382e-03 3.250560e-03 -5.053432e-03 1.406653e-03 6.383298e-03 8.262102e-03 | |
1272 | - Transition dipole moment: 0 -> 27 3.282572e-03 4.607753e-02 -1.456174e-01 1.527689e-01 8.343468e-03 1.171174e-01 -3.701226e-01 3.883000e-01 | |
1273 | - Transition dipole moment: 0 -> 28 -1.923176e-02 8.895843e-02 7.438219e-01 7.493694e-01 -4.888226e-02 2.261098e-01 1.890607e+00 1.904707e+00 | |
1274 | - Transition dipole moment: 0 -> 29 -9.476871e-02 6.247313e-01 -8.072546e-02 6.370140e-01 -2.408781e-01 1.587909e+00 -2.051837e-01 1.619128e+00 | |
1275 | - Transition dipole moment: 0 -> 30 1.236353e-01 3.131871e-01 1.512769e-02 3.370470e-01 3.142495e-01 7.960425e-01 3.845077e-02 8.566883e-01 | |
1276 | - Transition dipole moment: 0 -> 31 4.260564e-02 1.232832e-01 6.365495e-02 1.451411e-01 1.082928e-01 3.133546e-01 1.617948e-01 3.689119e-01 | |
1277 | - Transition dipole moment: 0 -> 32 1.071740e-02 -3.013672e-03 1.966960e-02 2.260172e-02 2.724091e-02 -7.659993e-03 4.999514e-02 5.744786e-02 | |
1278 | - Transition dipole moment: 0 -> 33 -5.038649e-03 -4.491767e-02 1.041105e-01 1.134988e-01 -1.280697e-02 -1.141694e-01 2.646225e-01 2.884852e-01 | |
1279 | - Transition dipole moment: 0 -> 34 3.299359e-02 3.172709e-01 -1.385058e-01 3.477546e-01 8.386136e-02 8.064224e-01 -3.520468e-01 8.839043e-01 | |
1280 | - Transition dipole moment: 0 -> 35 -1.485611e-02 -1.466934e-01 -2.668632e-01 3.048863e-01 -3.776046e-02 -3.728576e-01 -6.782988e-01 7.749438e-01 | |
1281 | - Transition dipole moment: 0 -> 36 3.944739e-02 4.831291e-04 1.028388e-03 3.946375e-02 1.002653e-01 1.227992e-03 2.613901e-03 1.003069e-01 | |
1282 | - Transition dipole moment: 0 -> 37 2.750433e-02 4.396740e-04 5.779544e-03 2.810844e-02 6.990904e-02 1.117540e-03 1.469014e-02 7.144454e-02 | |
1283 | - Transition dipole moment: 0 -> 38 5.671412e-02 1.273098e-03 6.595726e-04 5.673224e-02 1.441529e-01 3.235894e-03 1.676467e-03 1.441990e-01 | |
1284 | - Transition dipole moment: 0 -> 39 1.083215e+00 -2.031301e-02 -2.603075e-03 1.083408e+00 2.753258e+00 -5.163053e-02 -6.616358e-03 2.753750e+00 | |
1285 | - Transition dipole moment: 0 -> 40 2.786795e-02 3.662244e-04 7.785266e-03 2.893730e-02 7.083328e-02 9.308498e-04 1.978818e-02 7.355129e-02 | |
1286 | - Transition dipole moment: 0 -> 41 1.252943e-03 4.687931e-03 2.592783e-03 5.501735e-03 3.184664e-03 1.191553e-02 6.590199e-03 1.398402e-02 | |
1287 | - Transition dipole moment: 0 -> 42 8.011852e-02 -5.683568e-03 3.299042e-04 8.032054e-02 2.036410e-01 -1.444619e-02 8.385329e-04 2.041545e-01 | |
1288 | - Transition dipole moment: 0 -> 43 1.040282e+00 -1.201153e-02 2.953191e-03 1.040355e+00 2.644133e+00 -3.053027e-02 7.506265e-03 2.644320e+00 | |
1289 | - Transition dipole moment: 0 -> 44 -3.741234e-02 -1.810740e-02 -2.384890e-01 2.420838e-01 -9.509271e-02 -4.602443e-02 -6.061788e-01 6.153159e-01 | |
1290 | - Transition dipole moment: 0 -> 45 -1.544117e-01 -2.241326e-01 1.371960e-02 2.725190e-01 -3.924755e-01 -5.696884e-01 3.487175e-02 6.926745e-01 | |
1291 | - Transition dipole moment: 0 -> 46 3.798848e-02 4.156483e-03 4.157001e-03 3.844063e-02 9.655711e-02 1.056473e-02 1.056604e-02 9.770635e-02 | |
1292 | - Transition dipole moment: 0 -> 47 -7.926581e-01 3.559826e-02 4.900281e-03 7.934722e-01 -2.014736e+00 9.048177e-02 1.245527e-02 2.016805e+00 | |
1293 | - Transition dipole moment: 0 -> 48 2.486377e-03 -4.422378e-03 -6.939384e-03 8.596194e-03 6.319740e-03 -1.124057e-02 -1.763816e-02 2.184935e-02 | |
1294 | - Transition dipole moment: 0 -> 49 -9.993881e-04 5.018606e-03 -3.462948e-03 6.178769e-03 -2.540192e-03 1.275603e-02 -8.801937e-03 1.570487e-02 | |
1295 | - | |
1296 | - | |
1297 | - Elapsed time(omp) for the CIS = 0.205317[s]. | |
1245 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
1246 | + Transition dipole moment: 0 -> 1 -1.121970e-01 -1.558206e-01 -2.564231e-02 1.937156e-01 -2.851764e-01 -3.960564e-01 -6.517626e-02 4.923761e-01 6.735672e-03 | |
1247 | + Transition dipole moment: 0 -> 2 3.491910e-02 6.442664e-02 1.359904e+00 1.361877e+00 8.875552e-02 1.637562e-01 3.456533e+00 3.461548e+00 3.528357e-01 | |
1248 | + Transition dipole moment: 0 -> 3 1.617338e-01 1.345452e+00 -7.342873e-02 1.357126e+00 4.110863e-01 3.419800e+00 -1.866373e-01 3.449472e+00 3.555495e-01 | |
1249 | + Transition dipole moment: 0 -> 4 -1.721278e-03 -9.014630e-02 -1.314297e-01 1.593834e-01 -4.375054e-03 -2.291291e-01 -3.340610e-01 4.051123e-01 4.969378e-03 | |
1250 | + Transition dipole moment: 0 -> 5 -2.055527e-02 -1.358314e-02 -1.960316e-02 3.148500e-02 -5.224631e-02 -3.452490e-02 -4.982628e-02 8.002689e-02 1.950380e-04 | |
1251 | + Transition dipole moment: 0 -> 6 -2.305585e-03 2.310067e-03 1.808456e-02 1.837671e-02 -5.860213e-03 5.871607e-03 4.596637e-02 4.670893e-02 6.781642e-05 | |
1252 | + Transition dipole moment: 0 -> 7 -6.147443e-02 -5.559361e-03 1.585075e-01 1.701019e-01 -1.562524e-01 -1.413049e-02 4.028861e-01 4.323560e-01 6.234699e-03 | |
1253 | + Transition dipole moment: 0 -> 8 -1.548396e+00 2.492120e-01 5.144380e-02 1.569166e+00 -3.935631e+00 6.334338e-01 1.307571e-01 3.988424e+00 5.331214e-01 | |
1254 | + Transition dipole moment: 0 -> 9 5.794824e-02 2.816020e-02 6.840325e-01 6.870600e-01 1.472898e-01 7.157610e-02 1.738638e+00 1.746333e+00 1.054419e-01 | |
1255 | + Transition dipole moment: 0 -> 10 -1.560040e-01 -6.352939e-01 2.334903e-02 6.545844e-01 -3.965226e-01 -1.614756e+00 5.934733e-02 1.663788e+00 9.720494e-02 | |
1256 | + Transition dipole moment: 0 -> 11 4.355467e-02 1.168640e-01 -2.539717e-02 1.272762e-01 1.107049e-01 2.970387e-01 -6.455319e-02 3.235038e-01 3.699712e-03 | |
1257 | + Transition dipole moment: 0 -> 12 -1.834042e-02 -1.984273e-02 -2.395968e-01 2.411156e-01 -4.661671e-02 -5.043520e-02 -6.089945e-01 6.128549e-01 1.342781e-02 | |
1258 | + Transition dipole moment: 0 -> 13 1.238105e-03 3.459687e-03 -3.666017e-02 3.684386e-02 3.146949e-03 8.793648e-03 -9.318087e-02 9.364777e-02 3.159055e-04 | |
1259 | + Transition dipole moment: 0 -> 14 -4.024185e-03 7.653248e-03 -4.163319e-03 9.596848e-03 -1.022846e-02 1.945262e-02 -1.058210e-02 2.439276e-02 2.214550e-05 | |
1260 | + Transition dipole moment: 0 -> 15 -2.384230e-03 -1.762949e-03 2.170628e-03 3.674801e-03 -6.060109e-03 -4.480970e-03 5.517186e-03 9.340415e-03 3.257467e-06 | |
1261 | + Transition dipole moment: 0 -> 16 7.418342e-03 -3.657106e-02 -6.124390e-01 6.135748e-01 1.885555e-02 -9.295438e-02 -1.556665e+00 1.559552e+00 9.738211e-02 | |
1262 | + Transition dipole moment: 0 -> 17 -4.774490e-03 -6.667828e-01 4.853472e-02 6.685639e-01 -1.213555e-02 -1.694793e+00 1.233630e-01 1.699320e+00 1.174302e-01 | |
1263 | + Transition dipole moment: 0 -> 18 4.170752e-03 6.200727e-02 1.738881e-02 6.453423e-02 1.060100e-02 1.576068e-01 4.419795e-02 1.640297e-01 1.111216e-03 | |
1264 | + Transition dipole moment: 0 -> 19 -2.305769e-03 -2.433332e-02 -2.683933e-02 3.630119e-02 -5.860682e-03 -6.184913e-02 -6.821878e-02 9.226844e-02 3.530465e-04 | |
1265 | + Transition dipole moment: 0 -> 20 -1.295665e-02 1.719985e-02 -1.332628e-02 2.532389e-02 -3.293254e-02 4.371767e-02 -3.387203e-02 6.436693e-02 1.732657e-04 | |
1266 | + Transition dipole moment: 0 -> 21 4.027884e-01 6.159647e-02 1.869069e-02 4.078994e-01 1.023786e+00 1.565626e-01 4.750702e-02 1.036777e+00 4.573479e-02 | |
1267 | + Transition dipole moment: 0 -> 22 -8.595610e-03 -2.069245e-03 -4.278321e-03 9.821930e-03 -2.184787e-02 -5.259497e-03 -1.087441e-02 2.496486e-02 2.789195e-05 | |
1268 | + Transition dipole moment: 0 -> 23 1.363987e-02 -1.118099e-03 2.545666e-04 1.368799e-02 3.466910e-02 -2.841925e-03 6.470439e-04 3.479140e-02 5.485783e-05 | |
1269 | + Transition dipole moment: 0 -> 24 -2.466772e-03 5.373870e-03 1.708608e-02 1.808031e-02 -6.269909e-03 1.365902e-02 4.342849e-02 4.595557e-02 1.010168e-04 | |
1270 | + Transition dipole moment: 0 -> 25 -1.100990e-03 1.533013e-02 -3.838539e-02 4.134807e-02 -2.798437e-03 3.896532e-02 -9.756594e-02 1.050963e-01 5.346907e-04 | |
1271 | + Transition dipole moment: 0 -> 26 -1.988173e-03 5.534196e-04 2.511382e-03 3.250560e-03 -5.053432e-03 1.406653e-03 6.383298e-03 8.262102e-03 3.324595e-06 | |
1272 | + Transition dipole moment: 0 -> 27 3.282572e-03 4.607753e-02 -1.456174e-01 1.527689e-01 8.343468e-03 1.171174e-01 -3.701226e-01 3.883000e-01 7.399212e-03 | |
1273 | + Transition dipole moment: 0 -> 28 -1.923176e-02 8.895843e-02 7.438219e-01 7.493694e-01 -4.888226e-02 2.261098e-01 1.890607e+00 1.904707e+00 1.783982e-01 | |
1274 | + Transition dipole moment: 0 -> 29 -9.476871e-02 6.247313e-01 -8.072546e-02 6.370140e-01 -2.408781e-01 1.587909e+00 -2.051837e-01 1.619128e+00 1.301643e-01 | |
1275 | + Transition dipole moment: 0 -> 30 1.236353e-01 3.131871e-01 1.512769e-02 3.370470e-01 3.142495e-01 7.960425e-01 3.845077e-02 8.566883e-01 3.690994e-02 | |
1276 | + Transition dipole moment: 0 -> 31 4.260564e-02 1.232832e-01 6.365495e-02 1.451411e-01 1.082928e-01 3.133546e-01 1.617948e-01 3.689119e-01 6.864320e-03 | |
1277 | + Transition dipole moment: 0 -> 32 1.071740e-02 -3.013672e-03 1.966960e-02 2.260172e-02 2.724091e-02 -7.659993e-03 4.999514e-02 5.744786e-02 1.679591e-04 | |
1278 | + Transition dipole moment: 0 -> 33 -5.038649e-03 -4.491767e-02 1.041105e-01 1.134988e-01 -1.280697e-02 -1.141694e-01 2.646225e-01 2.884852e-01 4.250798e-03 | |
1279 | + Transition dipole moment: 0 -> 34 3.299359e-02 3.172709e-01 -1.385058e-01 3.477546e-01 8.386136e-02 8.064224e-01 -3.520468e-01 8.839043e-01 4.057503e-02 | |
1280 | + Transition dipole moment: 0 -> 35 -1.485611e-02 -1.466934e-01 -2.668632e-01 3.048863e-01 -3.776046e-02 -3.728576e-01 -6.782988e-01 7.749438e-01 3.121008e-02 | |
1281 | + Transition dipole moment: 0 -> 36 3.944739e-02 4.831291e-04 1.028388e-03 3.946375e-02 1.002653e-01 1.227992e-03 2.613901e-03 1.003069e-01 7.363806e-04 | |
1282 | + Transition dipole moment: 0 -> 37 2.750433e-02 4.396740e-04 5.779544e-03 2.810844e-02 6.990904e-02 1.117540e-03 1.469014e-02 7.144454e-02 3.760997e-04 | |
1283 | + Transition dipole moment: 0 -> 38 5.671412e-02 1.273098e-03 6.595726e-04 5.673224e-02 1.441529e-01 3.235894e-03 1.676467e-03 1.441990e-01 1.538794e-03 | |
1284 | + Transition dipole moment: 0 -> 39 1.083215e+00 -2.031301e-02 -2.603075e-03 1.083408e+00 2.753258e+00 -5.163053e-02 -6.616358e-03 2.753750e+00 5.688495e-01 | |
1285 | + Transition dipole moment: 0 -> 40 2.786795e-02 3.662244e-04 7.785266e-03 2.893730e-02 7.083328e-02 9.308498e-04 1.978818e-02 7.355129e-02 4.153058e-04 | |
1286 | + Transition dipole moment: 0 -> 41 1.252943e-03 4.687931e-03 2.592783e-03 5.501735e-03 3.184664e-03 1.191553e-02 6.590199e-03 1.398402e-02 1.507049e-05 | |
1287 | + Transition dipole moment: 0 -> 42 8.011852e-02 -5.683568e-03 3.299042e-04 8.032054e-02 2.036410e-01 -1.444619e-02 8.385329e-04 2.041545e-01 3.216124e-03 | |
1288 | + Transition dipole moment: 0 -> 43 1.040282e+00 -1.201153e-02 2.953191e-03 1.040355e+00 2.644133e+00 -3.053027e-02 7.506265e-03 2.644320e+00 7.992090e-01 | |
1289 | + Transition dipole moment: 0 -> 44 -3.741234e-02 -1.810740e-02 -2.384890e-01 2.420838e-01 -9.509271e-02 -4.602443e-02 -6.061788e-01 6.153159e-01 4.489083e-02 | |
1290 | + Transition dipole moment: 0 -> 45 -1.544117e-01 -2.241326e-01 1.371960e-02 2.725190e-01 -3.924755e-01 -5.696884e-01 3.487175e-02 6.926745e-01 5.708505e-02 | |
1291 | + Transition dipole moment: 0 -> 46 3.798848e-02 4.156483e-03 4.157001e-03 3.844063e-02 9.655711e-02 1.056473e-02 1.056604e-02 9.770635e-02 1.145040e-03 | |
1292 | + Transition dipole moment: 0 -> 47 -7.926581e-01 3.559826e-02 4.900281e-03 7.934722e-01 -2.014736e+00 9.048177e-02 1.245527e-02 2.016805e+00 4.916455e-01 | |
1293 | + Transition dipole moment: 0 -> 48 2.486377e-03 -4.422378e-03 -6.939384e-03 8.596194e-03 6.319740e-03 -1.124057e-02 -1.763816e-02 2.184935e-02 5.794901e-05 | |
1294 | + Transition dipole moment: 0 -> 49 -9.993881e-04 5.018606e-03 -3.462948e-03 6.178769e-03 -2.540192e-03 1.275603e-02 -8.801937e-03 1.570487e-02 3.006844e-05 | |
1295 | + | |
1296 | + | |
1297 | + Elapsed time(omp) for the CIS = 0.033602[s]. | |
1298 | 1298 | ********** DONE: PM3-CIS ********** |
1299 | 1299 | |
1300 | 1300 |
@@ -1305,7 +1305,7 @@ geometry_end | | ||
1305 | 1305 | Electronic |
1306 | 1306 | (inc. core rep.): -1.185672e+01 -3.226404e+02 |
1307 | 1307 | Total: -1.185671e+01 -3.226400e+02 |
1308 | - Error: -1.493673e-07 -4.064525e-06 | |
1308 | + Error: -1.493674e-07 -4.064525e-06 | |
1309 | 1309 | |
1310 | 1310 | | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | |
1311 | 1311 | Atom coordinates: 0 C 4.237554e-05 3.777288e-02 -4.131367e-06 2.242417e-05 1.998855e-02 -2.186225e-06 |
@@ -1390,13 +1390,13 @@ geometry_end | | ||
1390 | 1390 | Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743958e-02 |
1391 | 1391 | Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257485e-02 |
1392 | 1392 | |
1393 | - Elapsed time(omp) for the SCF = 0.049146[s]. | |
1393 | + Elapsed time(omp) for the SCF = 0.004530[s]. | |
1394 | 1394 | ********** DONE: PM3-SCF ********** |
1395 | 1395 | |
1396 | 1396 | |
1397 | 1397 | ********** START: PM3-CIS ********** |
1398 | 1398 | ----------- START: Calculation of the CIS matrix ----------- |
1399 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.104808[s]. | |
1399 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027100[s]. | |
1400 | 1400 | ----------- DONE: Calculation of the CIS matrix ----------- |
1401 | 1401 | |
1402 | 1402 | ====== START: Direct-CIS ===== |
@@ -1559,59 +1559,59 @@ geometry_end | | ||
1559 | 1559 | Electronic dipole moment: 48 3.555850e-02 -3.918875e-02 -4.592599e-03 5.311551e-02 9.038071e-02 -9.960790e-02 -1.167322e-02 1.350062e-01 |
1560 | 1560 | Electronic dipole moment: 49 -2.680802e-02 -3.933582e-02 -8.908685e-03 4.842872e-02 -6.813920e-02 -9.998170e-02 -2.264362e-02 1.230936e-01 |
1561 | 1561 | |
1562 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
1563 | - Transition dipole moment: 0 -> 1 -1.124718e-01 -1.555428e-01 -2.557114e-02 1.936423e-01 -2.858749e-01 -3.953505e-01 -6.499537e-02 4.921899e-01 | |
1564 | - Transition dipole moment: 0 -> 2 3.484955e-02 6.430813e-02 1.359930e+00 1.361895e+00 8.857874e-02 1.634550e-01 3.456597e+00 3.461593e+00 | |
1565 | - Transition dipole moment: 0 -> 3 1.614623e-01 1.345599e+00 -7.325338e-02 1.357230e+00 4.103962e-01 3.420173e+00 -1.861916e-01 3.449736e+00 | |
1566 | - Transition dipole moment: 0 -> 4 -1.700429e-03 -8.986810e-02 -1.312093e-01 1.590442e-01 -4.322060e-03 -2.284220e-01 -3.335008e-01 4.042500e-01 | |
1567 | - Transition dipole moment: 0 -> 5 -2.051687e-02 -1.357546e-02 -1.948417e-02 3.138260e-02 -5.214868e-02 -3.450540e-02 -4.952382e-02 7.976664e-02 | |
1568 | - Transition dipole moment: 0 -> 6 -2.268756e-03 2.313466e-03 1.808323e-02 1.837124e-02 -5.766605e-03 5.880245e-03 4.596299e-02 4.669505e-02 | |
1569 | - Transition dipole moment: 0 -> 7 -6.043993e-02 -5.737681e-03 1.581588e-01 1.694111e-01 -1.536230e-01 -1.458373e-02 4.019996e-01 4.306001e-01 | |
1570 | - Transition dipole moment: 0 -> 8 -1.548470e+00 2.490749e-01 5.155918e-02 1.569221e+00 -3.935818e+00 6.330853e-01 1.310504e-01 3.988563e+00 | |
1571 | - Transition dipole moment: 0 -> 9 5.796514e-02 2.807689e-02 6.840624e-01 6.870878e-01 1.473327e-01 7.136435e-02 1.738714e+00 1.746403e+00 | |
1572 | - Transition dipole moment: 0 -> 10 -1.560732e-01 -6.353561e-01 2.327927e-02 6.546588e-01 -3.966985e-01 -1.614915e+00 5.917000e-02 1.663977e+00 | |
1573 | - Transition dipole moment: 0 -> 11 4.342644e-02 1.164146e-01 -2.539599e-02 1.268195e-01 1.103790e-01 2.958965e-01 -6.455018e-02 3.223430e-01 | |
1574 | - Transition dipole moment: 0 -> 12 -1.833216e-02 -1.981193e-02 -2.395210e-01 2.410371e-01 -4.659571e-02 -5.035690e-02 -6.088018e-01 6.126553e-01 | |
1575 | - Transition dipole moment: 0 -> 13 1.247361e-03 3.478136e-03 -3.648441e-02 3.667104e-02 3.170477e-03 8.840540e-03 -9.273414e-02 9.320852e-02 | |
1576 | - Transition dipole moment: 0 -> 14 -4.024228e-03 7.661903e-03 -4.166158e-03 9.605001e-03 -1.022857e-02 1.947462e-02 -1.058932e-02 2.441348e-02 | |
1577 | - Transition dipole moment: 0 -> 15 -2.384642e-03 -1.758079e-03 2.164518e-03 3.669127e-03 -6.061157e-03 -4.468591e-03 5.501657e-03 9.325994e-03 | |
1578 | - Transition dipole moment: 0 -> 16 7.393857e-03 -3.651576e-02 -6.125010e-01 6.136330e-01 1.879331e-02 -9.281384e-02 -1.556822e+00 1.559700e+00 | |
1579 | - Transition dipole moment: 0 -> 17 -4.869395e-03 -6.668801e-01 4.846687e-02 6.686567e-01 -1.237677e-02 -1.695040e+00 1.231905e-01 1.699556e+00 | |
1580 | - Transition dipole moment: 0 -> 18 4.141428e-03 6.174573e-02 1.732511e-02 6.426388e-02 1.052646e-02 1.569420e-01 4.403605e-02 1.633425e-01 | |
1581 | - Transition dipole moment: 0 -> 19 -2.293066e-03 -2.431465e-02 -2.679646e-02 3.625618e-02 -5.828394e-03 -6.180168e-02 -6.810982e-02 9.215403e-02 | |
1582 | - Transition dipole moment: 0 -> 20 -1.284868e-02 1.717661e-02 -1.331893e-02 2.524913e-02 -3.265809e-02 4.365859e-02 -3.385336e-02 6.417689e-02 | |
1583 | - Transition dipole moment: 0 -> 21 4.027431e-01 6.147732e-02 1.868397e-02 4.078364e-01 1.023671e+00 1.562598e-01 4.748991e-02 1.036617e+00 | |
1584 | - Transition dipole moment: 0 -> 22 -8.592007e-03 -2.063336e-03 -4.262574e-03 9.810681e-03 -2.183871e-02 -5.244477e-03 -1.083438e-02 2.493627e-02 | |
1585 | - Transition dipole moment: 0 -> 23 1.364250e-02 -1.117858e-03 2.508817e-04 1.369052e-02 3.467578e-02 -2.841313e-03 6.376778e-04 3.479784e-02 | |
1586 | - Transition dipole moment: 0 -> 24 -2.459700e-03 5.338998e-03 1.701843e-02 1.800506e-02 -6.251935e-03 1.357038e-02 4.325655e-02 4.576430e-02 | |
1587 | - Transition dipole moment: 0 -> 25 -1.097144e-03 1.533767e-02 -3.837832e-02 4.134421e-02 -2.788662e-03 3.898448e-02 -9.754798e-02 1.050865e-01 | |
1588 | - Transition dipole moment: 0 -> 26 -1.984366e-03 4.995532e-04 2.435194e-03 3.180791e-03 -5.043756e-03 1.269738e-03 6.189647e-03 8.084766e-03 | |
1589 | - Transition dipole moment: 0 -> 27 3.228320e-03 4.611708e-02 -1.428082e-01 1.501046e-01 8.205573e-03 1.172179e-01 -3.629822e-01 3.815278e-01 | |
1590 | - Transition dipole moment: 0 -> 28 -1.922152e-02 8.861090e-02 7.443477e-01 7.498499e-01 -4.885624e-02 2.252265e-01 1.891944e+00 1.905929e+00 | |
1591 | - Transition dipole moment: 0 -> 29 -9.470280e-02 6.249260e-01 -8.059545e-02 6.371787e-01 -2.407106e-01 1.588404e+00 -2.048532e-01 1.619547e+00 | |
1592 | - Transition dipole moment: 0 -> 30 1.237835e-01 3.133674e-01 1.531218e-02 3.372773e-01 3.146263e-01 7.965007e-01 3.891970e-02 8.572735e-01 | |
1593 | - Transition dipole moment: 0 -> 31 4.230352e-02 1.224778e-01 6.358637e-02 1.443386e-01 1.075249e-01 3.113076e-01 1.616205e-01 3.668722e-01 | |
1594 | - Transition dipole moment: 0 -> 32 1.070279e-02 -2.935629e-03 1.965136e-02 2.256865e-02 2.720379e-02 -7.461625e-03 4.994880e-02 5.736379e-02 | |
1595 | - Transition dipole moment: 0 -> 33 -5.030581e-03 -4.486443e-02 1.039231e-01 1.133055e-01 -1.278646e-02 -1.140340e-01 2.641462e-01 2.879939e-01 | |
1596 | - Transition dipole moment: 0 -> 34 3.294886e-02 3.173135e-01 -1.382480e-01 3.476866e-01 8.374767e-02 8.065306e-01 -3.513914e-01 8.837314e-01 | |
1597 | - Transition dipole moment: 0 -> 35 -1.478357e-02 -1.462943e-01 -2.670640e-01 3.048668e-01 -3.757610e-02 -3.718430e-01 -6.788092e-01 7.748942e-01 | |
1598 | - Transition dipole moment: 0 -> 36 3.937441e-02 4.813207e-04 1.027499e-03 3.939075e-02 1.000798e-01 1.223395e-03 2.611642e-03 1.001213e-01 | |
1599 | - Transition dipole moment: 0 -> 37 2.743039e-02 4.390596e-04 5.772482e-03 2.803463e-02 6.972111e-02 1.115978e-03 1.467219e-02 7.125694e-02 | |
1600 | - Transition dipole moment: 0 -> 38 5.654039e-02 1.276171e-03 6.601204e-04 5.655864e-02 1.437114e-01 3.243704e-03 1.677859e-03 1.437577e-01 | |
1601 | - Transition dipole moment: 0 -> 39 1.083276e+00 -2.029859e-02 -2.597212e-03 1.083469e+00 2.753414e+00 -5.159389e-02 -6.601456e-03 2.753905e+00 | |
1602 | - Transition dipole moment: 0 -> 40 2.782413e-02 3.664596e-04 7.757439e-03 2.888761e-02 7.072189e-02 9.314476e-04 1.971745e-02 7.342500e-02 | |
1603 | - Transition dipole moment: 0 -> 41 1.424401e-03 4.672089e-03 2.593096e-03 5.530052e-03 3.620466e-03 1.187527e-02 6.590993e-03 1.405599e-02 | |
1604 | - Transition dipole moment: 0 -> 42 7.996250e-02 -5.712336e-03 3.257212e-04 8.016694e-02 2.032444e-01 -1.451931e-02 8.279008e-04 2.037641e-01 | |
1605 | - Transition dipole moment: 0 -> 43 1.040345e+00 -1.202236e-02 2.951970e-03 1.040418e+00 2.644293e+00 -3.055780e-02 7.503161e-03 2.644480e+00 | |
1606 | - Transition dipole moment: 0 -> 44 -3.734679e-02 -1.807736e-02 -2.384790e-01 2.420615e-01 -9.492608e-02 -4.594807e-02 -6.061532e-01 6.152592e-01 | |
1607 | - Transition dipole moment: 0 -> 45 -1.541508e-01 -2.241568e-01 1.368653e-02 2.723895e-01 -3.918122e-01 -5.697498e-01 3.478770e-02 6.923452e-01 | |
1608 | - Transition dipole moment: 0 -> 46 3.794475e-02 4.129665e-03 4.140399e-03 3.839272e-02 9.644595e-02 1.049656e-02 1.052385e-02 9.758458e-02 | |
1609 | - Transition dipole moment: 0 -> 47 -7.926561e-01 3.553378e-02 4.889691e-03 7.934673e-01 -2.014731e+00 9.031787e-02 1.242836e-02 2.016793e+00 | |
1610 | - Transition dipole moment: 0 -> 48 2.550705e-03 -4.420327e-03 -6.933212e-03 8.608996e-03 6.483247e-03 -1.123535e-02 -1.762247e-02 2.188189e-02 | |
1611 | - Transition dipole moment: 0 -> 49 -9.017139e-04 5.006831e-03 -3.461951e-03 6.153580e-03 -2.291929e-03 1.272610e-02 -8.799402e-03 1.564084e-02 | |
1612 | - | |
1613 | - | |
1614 | - Elapsed time(omp) for the CIS = 0.145697[s]. | |
1562 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | oscillator strength[a.u.] | | |
1563 | + Transition dipole moment: 0 -> 1 -1.124718e-01 -1.555428e-01 -2.557114e-02 1.936423e-01 -2.858749e-01 -3.953505e-01 -6.499537e-02 4.921899e-01 6.730434e-03 | |
1564 | + Transition dipole moment: 0 -> 2 3.484955e-02 6.430813e-02 1.359930e+00 1.361895e+00 8.857874e-02 1.634550e-01 3.456597e+00 3.461593e+00 3.528399e-01 | |
1565 | + Transition dipole moment: 0 -> 3 1.614623e-01 1.345599e+00 -7.325338e-02 1.357230e+00 4.103962e-01 3.420173e+00 -1.861916e-01 3.449736e+00 3.555917e-01 | |
1566 | + Transition dipole moment: 0 -> 4 -1.700429e-03 -8.986810e-02 -1.312093e-01 1.590442e-01 -4.322060e-03 -2.284220e-01 -3.335008e-01 4.042500e-01 4.948230e-03 | |
1567 | + Transition dipole moment: 0 -> 5 -2.051687e-02 -1.357546e-02 -1.948417e-02 3.138260e-02 -5.214868e-02 -3.450540e-02 -4.952382e-02 7.976664e-02 1.937709e-04 | |
1568 | + Transition dipole moment: 0 -> 6 -2.268756e-03 2.313466e-03 1.808323e-02 1.837124e-02 -5.766605e-03 5.880245e-03 4.596299e-02 4.669505e-02 6.777412e-05 | |
1569 | + Transition dipole moment: 0 -> 7 -6.043993e-02 -5.737681e-03 1.581588e-01 1.694111e-01 -1.536230e-01 -1.458373e-02 4.019996e-01 4.306001e-01 6.183932e-03 | |
1570 | + Transition dipole moment: 0 -> 8 -1.548470e+00 2.490749e-01 5.155918e-02 1.569221e+00 -3.935818e+00 6.330853e-01 1.310504e-01 3.988563e+00 5.331767e-01 | |
1571 | + Transition dipole moment: 0 -> 9 5.796514e-02 2.807689e-02 6.840624e-01 6.870878e-01 1.473327e-01 7.136435e-02 1.738714e+00 1.746403e+00 1.054510e-01 | |
1572 | + Transition dipole moment: 0 -> 10 -1.560732e-01 -6.353561e-01 2.327927e-02 6.546588e-01 -3.966985e-01 -1.614915e+00 5.917000e-02 1.663977e+00 9.722633e-02 | |
1573 | + Transition dipole moment: 0 -> 11 4.342644e-02 1.164146e-01 -2.539599e-02 1.268195e-01 1.103790e-01 2.958965e-01 -6.455018e-02 3.223430e-01 3.673108e-03 | |
1574 | + Transition dipole moment: 0 -> 12 -1.833216e-02 -1.981193e-02 -2.395210e-01 2.410371e-01 -4.659571e-02 -5.035690e-02 -6.088018e-01 6.126553e-01 1.341843e-02 | |
1575 | + Transition dipole moment: 0 -> 13 1.247361e-03 3.478136e-03 -3.648441e-02 3.667104e-02 3.170477e-03 8.840540e-03 -9.273414e-02 9.320852e-02 3.129394e-04 | |
1576 | + Transition dipole moment: 0 -> 14 -4.024228e-03 7.661903e-03 -4.166158e-03 9.605001e-03 -1.022857e-02 1.947462e-02 -1.058932e-02 2.441348e-02 2.218272e-05 | |
1577 | + Transition dipole moment: 0 -> 15 -2.384642e-03 -1.758079e-03 2.164518e-03 3.669127e-03 -6.061157e-03 -4.468591e-03 5.501657e-03 9.325994e-03 3.247318e-06 | |
1578 | + Transition dipole moment: 0 -> 16 7.393857e-03 -3.651576e-02 -6.125010e-01 6.136330e-01 1.879331e-02 -9.281384e-02 -1.556822e+00 1.559700e+00 9.740351e-02 | |
1579 | + Transition dipole moment: 0 -> 17 -4.869395e-03 -6.668801e-01 4.846687e-02 6.686567e-01 -1.237677e-02 -1.695040e+00 1.231905e-01 1.699556e+00 1.174636e-01 | |
1580 | + Transition dipole moment: 0 -> 18 4.141428e-03 6.174573e-02 1.732511e-02 6.426388e-02 1.052646e-02 1.569420e-01 4.403605e-02 1.633425e-01 1.101956e-03 | |
1581 | + Transition dipole moment: 0 -> 19 -2.293066e-03 -2.431465e-02 -2.679646e-02 3.625618e-02 -5.828394e-03 -6.180168e-02 -6.810982e-02 9.215403e-02 3.521834e-04 | |
1582 | + Transition dipole moment: 0 -> 20 -1.284868e-02 1.717661e-02 -1.331893e-02 2.524913e-02 -3.265809e-02 4.365859e-02 -3.385336e-02 6.417689e-02 1.722474e-04 | |
1583 | + Transition dipole moment: 0 -> 21 4.027431e-01 6.147732e-02 1.868397e-02 4.078364e-01 1.023671e+00 1.562598e-01 4.748991e-02 1.036617e+00 4.572215e-02 | |
1584 | + Transition dipole moment: 0 -> 22 -8.592007e-03 -2.063336e-03 -4.262574e-03 9.810681e-03 -2.183871e-02 -5.244477e-03 -1.083438e-02 2.493627e-02 2.782813e-05 | |
1585 | + Transition dipole moment: 0 -> 23 1.364250e-02 -1.117858e-03 2.508817e-04 1.369052e-02 3.467578e-02 -2.841313e-03 6.376778e-04 3.479784e-02 5.487726e-05 | |
1586 | + Transition dipole moment: 0 -> 24 -2.459700e-03 5.338998e-03 1.701843e-02 1.800506e-02 -6.251935e-03 1.357038e-02 4.325655e-02 4.576430e-02 1.001766e-04 | |
1587 | + Transition dipole moment: 0 -> 25 -1.097144e-03 1.533767e-02 -3.837832e-02 4.134421e-02 -2.788662e-03 3.898448e-02 -9.754798e-02 1.050865e-01 5.345776e-04 | |
1588 | + Transition dipole moment: 0 -> 26 -1.984366e-03 4.995532e-04 2.435194e-03 3.180791e-03 -5.043756e-03 1.269738e-03 6.189647e-03 8.084766e-03 3.183334e-06 | |
1589 | + Transition dipole moment: 0 -> 27 3.228320e-03 4.611708e-02 -1.428082e-01 1.501046e-01 8.205573e-03 1.172179e-01 -3.629822e-01 3.815278e-01 7.143115e-03 | |
1590 | + Transition dipole moment: 0 -> 28 -1.922152e-02 8.861090e-02 7.443477e-01 7.498499e-01 -4.885624e-02 2.252265e-01 1.891944e+00 1.905929e+00 1.786273e-01 | |
1591 | + Transition dipole moment: 0 -> 29 -9.470280e-02 6.249260e-01 -8.059545e-02 6.371787e-01 -2.407106e-01 1.588404e+00 -2.048532e-01 1.619547e+00 1.302304e-01 | |
1592 | + Transition dipole moment: 0 -> 30 1.237835e-01 3.133674e-01 1.531218e-02 3.372773e-01 3.146263e-01 7.965007e-01 3.891970e-02 8.572735e-01 3.695965e-02 | |
1593 | + Transition dipole moment: 0 -> 31 4.230352e-02 1.224778e-01 6.358637e-02 1.443386e-01 1.075249e-01 3.113076e-01 1.616205e-01 3.668722e-01 6.788577e-03 | |
1594 | + Transition dipole moment: 0 -> 32 1.070279e-02 -2.935629e-03 1.965136e-02 2.256865e-02 2.720379e-02 -7.461625e-03 4.994880e-02 5.736379e-02 1.674651e-04 | |
1595 | + Transition dipole moment: 0 -> 33 -5.030581e-03 -4.486443e-02 1.039231e-01 1.133055e-01 -1.278646e-02 -1.140340e-01 2.641462e-01 2.879939e-01 4.236249e-03 | |
1596 | + Transition dipole moment: 0 -> 34 3.294886e-02 3.173135e-01 -1.382480e-01 3.476866e-01 8.374767e-02 8.065306e-01 -3.513914e-01 8.837314e-01 4.055829e-02 | |
1597 | + Transition dipole moment: 0 -> 35 -1.478357e-02 -1.462943e-01 -2.670640e-01 3.048668e-01 -3.757610e-02 -3.718430e-01 -6.788092e-01 7.748942e-01 3.120544e-02 | |
1598 | + Transition dipole moment: 0 -> 36 3.937441e-02 4.813207e-04 1.027499e-03 3.939075e-02 1.000798e-01 1.223395e-03 2.611642e-03 1.001213e-01 7.336534e-04 | |
1599 | + Transition dipole moment: 0 -> 37 2.743039e-02 4.390596e-04 5.772482e-03 2.803463e-02 6.972111e-02 1.115978e-03 1.467219e-02 7.125694e-02 3.741231e-04 | |
1600 | + Transition dipole moment: 0 -> 38 5.654039e-02 1.276171e-03 6.601204e-04 5.655864e-02 1.437114e-01 3.243704e-03 1.677859e-03 1.437577e-01 1.529364e-03 | |
1601 | + Transition dipole moment: 0 -> 39 1.083276e+00 -2.029859e-02 -2.597212e-03 1.083469e+00 2.753414e+00 -5.159389e-02 -6.601456e-03 2.753905e+00 5.689112e-01 | |
1602 | + Transition dipole moment: 0 -> 40 2.782413e-02 3.664596e-04 7.757439e-03 2.888761e-02 7.072189e-02 9.314476e-04 1.971745e-02 7.342500e-02 4.138791e-04 | |
1603 | + Transition dipole moment: 0 -> 41 1.424401e-03 4.672089e-03 2.593096e-03 5.530052e-03 3.620466e-03 1.187527e-02 6.590993e-03 1.405599e-02 1.522606e-05 | |
1604 | + Transition dipole moment: 0 -> 42 7.996250e-02 -5.712336e-03 3.257212e-04 8.016694e-02 2.032444e-01 -1.451931e-02 8.279008e-04 2.037641e-01 3.203800e-03 | |
1605 | + Transition dipole moment: 0 -> 43 1.040345e+00 -1.202236e-02 2.951970e-03 1.040418e+00 2.644293e+00 -3.055780e-02 7.503161e-03 2.644480e+00 7.992987e-01 | |
1606 | + Transition dipole moment: 0 -> 44 -3.734679e-02 -1.807736e-02 -2.384790e-01 2.420615e-01 -9.492608e-02 -4.594807e-02 -6.061532e-01 6.152592e-01 4.488207e-02 | |
1607 | + Transition dipole moment: 0 -> 45 -1.541508e-01 -2.241568e-01 1.368653e-02 2.723895e-01 -3.918122e-01 -5.697498e-01 3.478770e-02 6.923452e-01 5.702987e-02 | |
1608 | + Transition dipole moment: 0 -> 46 3.794475e-02 4.129665e-03 4.140399e-03 3.839272e-02 9.644595e-02 1.049656e-02 1.052385e-02 9.758458e-02 1.142180e-03 | |
1609 | + Transition dipole moment: 0 -> 47 -7.926561e-01 3.553378e-02 4.889691e-03 7.934673e-01 -2.014731e+00 9.031787e-02 1.242836e-02 2.016793e+00 4.916357e-01 | |
1610 | + Transition dipole moment: 0 -> 48 2.550705e-03 -4.420327e-03 -6.933212e-03 8.608996e-03 6.483247e-03 -1.123535e-02 -1.762247e-02 2.188189e-02 5.812131e-05 | |
1611 | + Transition dipole moment: 0 -> 49 -9.017139e-04 5.006831e-03 -3.461951e-03 6.153580e-03 -2.291929e-03 1.272610e-02 -8.799402e-03 1.564084e-02 2.982336e-05 | |
1612 | + | |
1613 | + | |
1614 | + Elapsed time(omp) for the CIS = 0.033674[s]. | |
1615 | 1615 | ********** DONE: PM3-CIS ********** |
1616 | 1616 | |
1617 | 1617 |
@@ -1707,13 +1707,13 @@ geometry_end | | ||
1707 | 1707 | Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743732e-02 |
1708 | 1708 | Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257148e-02 |
1709 | 1709 | |
1710 | - Elapsed time(omp) for the SCF = 0.037622[s]. | |
1710 | + Elapsed time(omp) for the SCF = 0.004519[s]. | |
1711 | 1711 | ********** DONE: PM3-SCF ********** |
1712 | 1712 | |
1713 | 1713 | |
1714 | 1714 | ********** START: PM3-CIS ********** |
1715 | 1715 | ----------- START: Calculation of the CIS matrix ----------- |
1716 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.057856[s]. | |
1716 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.027404[s]. | |
1717 | 1717 | ----------- DONE: Calculation of the CIS matrix ----------- |
1718 | 1718 | |
1719 | 1719 | ====== START: Direct-CIS ===== |
@@ -1876,59 +1876,59 @@ geometry_end | | ||
1876 | 1876 | Electronic dipole moment: 48 3.555586e-02 -3.914743e-02 -4.602355e-03 5.308410e-02 9.037399e-02 -9.950286e-02 -1.169802e-02 1.349264e-01 |
1877 | 1877 | Electronic dipole moment: 49 -2.659599e-02 -3.933526e-02 -8.875955e-03 4.830520e-02 -6.760029e-02 -9.998029e-02 -2.256043e-02 1.227796e-01 |
1878 | 1878 | |
1879 | - | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
1880 | - Transition dipole moment: 0 -> 1 -1.128250e-01 -1.551858e-01 -2.547975e-02 1.935493e-01 -2.867727e-01 -3.944431e-01 -6.476307e-02 4.919534e-01 | |
1881 | - Transition dipole moment: 0 -> 2 3.476028e-02 6.415532e-02 1.359962e+00 1.361918e+00 8.835183e-02 1.630666e-01 3.456679e+00 3.461651e+00 | |
1882 | - Transition dipole moment: 0 -> 3 1.611139e-01 1.345788e+00 -7.302800e-02 1.357364e+00 4.095107e-01 3.420652e+00 -1.856187e-01 3.450075e+00 | |
1883 | - Transition dipole moment: 0 -> 4 -1.6740 |
差分はサイズ制限により省略されました。全ての差分を見るためにはローカルクライアントを利用してください。